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 nid01218 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0794461 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/TM31C_popc128_3 TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: langevinTemp (Langevin) Warning: langevinDamping (Langevin) Warning: LangevinPistonTarget (LangevinPiston) Warning: LangevinPistonPeriod (LangevinPiston) Warning: LangevinPistonDecay (LangevinPiston) Warning: LangevinPistonTemp (LangevinPiston) Warning: StrainRate (LangevinPiston) Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 4000 Info: STEPS PER CYCLE 4 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 88.799 Info: PERIODIC CELL CENTER 32.1805 44.0685 44.0365 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 800 steps Info: FIRST LDB TIMESTEP 20 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: 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 96 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 1396188174 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 5077 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: 1.10816 Info: TIME FOR READING PDB FILE: 0.149379 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 36250 ATOMS Info: 29752 BONDS Info: 39025 ANGLES Info: 45442 DIHEDRALS Info: 323 IMPROPERS Info: 29 CROSSTERMS Info: 0 EXCLUSIONS Info: 29553 RIGID BONDS Info: 79194 DEGREES OF FREEDOM Info: 13076 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 13076 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 212744 amu Info: TOTAL CHARGE = 6.8564e-06 e Info: MASS DENSITY = 0.956222 g/cm^3 Info: ATOM DENSITY = 0.0981183 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.67445 s, 3314.07 MB of memory in use Info: Startup phase 0 took 0.00100303 s, 3314.07 MB of memory in use Info: Startup phase 1 took 0.247498 s, 3323.57 MB of memory in use Info: Startup phase 2 took 0.00048995 s, 3323.57 MB of memory in use Info: Startup phase 3 took 0.000207186 s, 3323.57 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 5 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (52) HAS 420 ATOMS Info: Startup phase 4 took 0.025111 s, 3329.46 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 0.00860286 s, 3329.46 MB of memory in use Info: Startup phase 6 took 0.00630307 s, 3329.46 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0184541 s, 3329.46 MB of memory in use Info: CREATING 3570 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 0.00977302 s, 3329.46 MB of memory in use Info: Startup phase 9 took 0.000272036 s, 3329.46 MB of memory in use Info: Startup phase 10 took 7.48634e-05 s, 3329.46 MB of memory in use Info: Finished startup at 1.99223 s, 3329.46 MB of memory in use TCL: Original numsteps 4000 will be ignored. TCL: Minimizing for 4000 steps Info: useSync: 1 useProxySync: 0 PRESSURE: 0 1.01068e+10 2.15928e+09 9.22994e+09 2.15928e+09 9.92551e+09 9.41355e+09 9.22994e+09 9.41355e+09 4.53244e+10 GPRESSURE: 0 1.01068e+10 2.15928e+09 9.22994e+09 2.15928e+09 9.9255e+09 9.41354e+09 9.22994e+09 9.41355e+09 4.53244e+10 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1654.6675 9905.2753 6854.3780 69.1016 -73867.9417 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 369451.9076 9999999999.9999 9999999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 400 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 1.52476e+09 -1.00609e+09 1.22657e+09 -1.00609e+09 3.18834e+09 5.53798e+08 1.22657e+09 5.53798e+08 4.49885e+09 GPRESSURE: 1 1.52476e+09 -1.00609e+09 1.22657e+09 -1.00609e+09 3.18833e+09 5.53795e+08 1.22657e+09 5.53798e+08 4.49884e+09 ENERGY: 1 2020.0866 10054.1798 6861.7982 75.3010 -74006.4578 4080704008.7601 0.0000 0.0000 0.0000 4080649013.6679 0.0000 4080649013.6679 4080649013.6679 0.0000 3070647822.7491 3070645655.4809 369451.9076 3070647822.7491 3070645655.4809 MINIMIZER SLOWLY MOVING 302 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 4.17487e+09 -9.08568e+08 -8.95579e+07 -9.08568e+08 1.2373e+09 3.01835e+08 -8.95579e+07 3.01835e+08 5.41609e+08 GPRESSURE: 2 4.17487e+09 -9.08569e+08 -8.95574e+07 -9.08571e+08 1.2373e+09 3.01831e+08 -8.956e+07 3.01835e+08 5.41605e+08 ENERGY: 2 2836.9098 10424.7958 6873.8567 88.3409 -74085.3867 2637425298.3401 0.0000 0.0000 0.0000 2637371436.8566 0.0000 2637371436.8566 2637371436.8566 0.0000 1984590903.9363 1984588772.9314 369451.9076 1984590903.9363 1984588772.9314 MINIMIZER SLOWLY MOVING 223 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.97707e+09 2.6842e+08 1.44387e+09 2.6842e+08 3.20277e+08 3.06909e+08 1.44387e+09 3.06909e+08 8.96909e+08 GPRESSURE: 3 2.97707e+09 2.68419e+08 1.44387e+09 2.68418e+08 3.20274e+08 3.06906e+08 1.44387e+09 3.06909e+08 8.96907e+08 ENERGY: 3 3741.5825 10903.8038 6886.4193 97.5373 -74129.2441 1858005731.4291 0.0000 0.0000 0.0000 1857953231.5279 0.0000 1857953231.5279 1857953231.5279 0.0000 1398084217.9403 1398082377.2241 369451.9076 1398084217.9403 1398082377.2241 LDB: ============= START OF LOAD BALANCING ============== 2.0747 LDB: ============== END OF LOAD BALANCING =============== 2.075 LDB: =============== DONE WITH MIGRATION ================ 2.07597 MINIMIZER SLOWLY MOVING 164 ATOMS WITH BAD CONTACTS DOWNHILL Info: useSync: 1 useProxySync: 0 PRESSURE: 4 7.45209e+07 7.0788e+06 6.23487e+07 7.0788e+06 5.3203e+07 4.43452e+07 6.23487e+07 4.43452e+07 1.23722e+08 GPRESSURE: 4 7.45209e+07 7.07694e+06 6.23496e+07 7.07665e+06 5.3199e+07 4.43423e+07 6.2348e+07 4.43444e+07 1.2372e+08 ENERGY: 4 4600.5881 11378.2437 6897.3012 121.1590 -74131.8597 111363677.4533 0.0000 0.0000 0.0000 111312542.8856 0.0000 111312542.8856 111312542.8856 0.0000 83815204.0247 83813402.7869 369451.9076 83815204.0247 83813402.7869 MINIMIZER SLOWLY MOVING 120 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 5.20325e+07 8.94168e+07 -4.9843e+07 8.94168e+07 1.7507e+08 -9.31003e+07 -4.9843e+07 -9.31003e+07 6.17457e+07 GPRESSURE: 5 5.20329e+07 8.94151e+07 -4.9843e+07 8.94148e+07 1.75067e+08 -9.31032e+07 -4.98438e+07 -9.31005e+07 6.17446e+07 ENERGY: 5 5387.7819 11788.2692 6905.4046 127.6050 -74123.3204 191868309.3947 0.0000 0.0000 0.0000 191818395.1350 0.0000 191818395.1350 191818395.1350 0.0000 96282622.9806 96281359.2903 369451.9076 96282622.9806 96281359.2903 MINIMIZER SLOWLY MOVING 89 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 1.54861e+08 3.7517e+07 -6.9785e+07 3.7517e+07 1.00804e+07 -1.74794e+07 -6.9785e+07 -1.74794e+07 3.29788e+07 GPRESSURE: 6 1.54861e+08 3.75143e+07 -6.9785e+07 3.75142e+07 1.00782e+07 -1.74816e+07 -6.97862e+07 -1.74795e+07 3.29777e+07 ENERGY: 6 6188.6691 12210.7599 6911.8503 150.8926 -74135.6468 87649467.4041 0.0000 0.0000 0.0000 87600793.9292 0.0000 87600793.9292 87600793.9292 0.0000 65973403.2969 65972296.3772 369451.9076 65973403.2969 65972296.3772 MINIMIZER SLOWLY MOVING 74 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 1.91897e+06 -510963 -481158 -510963 327197 2613.13 -481158 2613.13 494476 GPRESSURE: 7 1.91874e+06 -513800 -480927 -514460 325454 774.607 -481727 1890.28 493295 ENERGY: 7 6890.0847 12561.0311 6917.6314 166.5916 -74185.1741 1197903.8640 0.0000 0.0000 0.0000 1150254.0287 0.0000 1150254.0287 1150254.0287 0.0000 913549.1657 912496.3748 369451.9076 913549.1657 912496.3748 MINIMIZER SLOWLY MOVING 58 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 127205 -31975.2 2312.31 -31975.2 84605.7 -30788.4 2312.31 -30788.4 134089 GPRESSURE: 8 127317 -34771 2358.03 -35255.7 83192.1 -32320.7 1721.5 -30895.9 132331 ENERGY: 8 7553.7782 12908.8389 6925.2713 176.7064 -74189.3041 137639.7432 0.0000 0.0000 0.0000 91015.0340 0.0000 91015.0340 91015.0340 0.0000 115300.1149 114280.0249 369451.9076 115300.1149 114280.0249 MINIMIZER SLOWLY MOVING 40 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 68212.1 -6331.61 2060.64 -6331.61 54359 -10972.5 2060.64 -10972.5 76670.1 GPRESSURE: 9 67523.8 -8524.41 2334.2 -9377.98 52587.3 -12852.2 1044.92 -11380.1 74729 ENERGY: 9 8173.8363 13188.3576 6928.2974 181.6430 -74192.2919 72966.9599 0.0000 0.0000 0.0000 27246.8023 0.0000 27246.8023 27246.8023 0.0000 66413.7533 64946.6963 369451.9076 66413.7533 64946.6963 MINIMIZER SLOWLY MOVING 19 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 56205.8 -2356.48 -545.275 -2356.48 49091.2 -4800.19 -545.275 -4800.19 60744.4 GPRESSURE: 10 55094.6 -4414.19 -762.307 -5033.75 47309.9 -6256.55 -1453.24 -5405.19 58577.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 8647.0016 13385.0368 6930.8891 191.3493 -74192.3484 58464.0015 0.0000 0.0000 0.0000 13425.9299 0.0000 13425.9299 13425.9299 0.0000 55347.1526 53660.7048 369451.9076 55347.1526 53660.7048 MINIMIZER SLOWLY MOVING 10 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 11 53016.5 -1537.01 -1174.67 -1537.01 46683.1 -2857.17 -1174.67 -2857.17 56289.9 GPRESSURE: 11 51805.8 -3587.72 -1212.86 -3881.99 44834.8 -4536.4 -1876.63 -3591.79 53792.1 ENERGY: 11 8713.1445 13443.6099 6930.4239 188.7292 -74194.8545 54046.0586 0.0000 0.0000 0.0000 9127.1117 0.0000 9127.1117 9127.1117 0.0000 51996.4854 50144.2288 369451.9076 51996.4854 50144.2288 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 12 52054.4 -1255.77 -1415.48 -1255.77 46379.3 -2282.18 -1415.48 -2282.18 55233.6 GPRESSURE: 12 50784.8 -3233.79 -1378.02 -3546.35 44511.6 -3982.8 -2250.21 -2886.81 52824.7 ENERGY: 12 8795.1209 13509.9090 6930.9929 186.3914 -74194.8567 53058.0851 0.0000 0.0000 0.0000 8285.6425 0.0000 8285.6425 8285.6425 0.0000 51222.4310 49373.6922 369451.9076 51222.4310 49373.6922 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.66156e+08 TO 666156 PRESSURE: 13 51553.4 -1246.73 -1397.4 -1246.73 45939.2 -2255.22 -1397.4 -2255.22 54647.6 GPRESSURE: 13 50162.2 -3200.72 -1353.52 -3497.37 43944.6 -3919.18 -2227.78 -2851.33 52156.6 ENERGY: 13 8798.2403 13510.2495 6930.8862 186.2816 -74203.6801 52404.1335 0.0000 0.0000 0.0000 7626.1110 0.0000 7626.1110 7626.1110 0.0000 50713.4281 48754.4475 369451.9076 50713.4281 48754.4475 PRESSURE: 14 51061 -1237.62 -1379.79 -1237.62 45507.1 -2228.66 -1379.79 -2228.66 54072.8 GPRESSURE: 14 49550.9 -3167.83 -1329.64 -3449.3 43389 -3857.05 -2205.7 -2816.68 51502 ENERGY: 14 8801.4703 13510.6391 6930.7821 186.1732 -74212.5205 51762.4232 0.0000 0.0000 0.0000 6978.9674 0.0000 6978.9674 6978.9674 0.0000 50213.6527 48147.3097 369451.9076 50213.6527 48147.3097 PRESSURE: 15 50101.3 -1219.25 -1345.92 -1219.25 44665.9 -2176.83 -1345.92 -2176.83 52955.8 GPRESSURE: 15 48361.3 -3102.7 -1283.71 -3355.8 42311.1 -3737.16 -2162.63 -2749.82 50232.3 ENERGY: 15 8808.2616 13511.5659 6930.5817 185.9608 -74230.1556 50514.5733 0.0000 0.0000 0.0000 5720.7876 0.0000 5720.7876 5720.7876 0.0000 49240.9934 46968.2371 369451.9076 49240.9934 46968.2371 PRESSURE: 16 48276.6 -1182 -1283.3 -1182 43070.7 -2077.76 -1283.3 -2077.76 50844.5 GPRESSURE: 16 46107.2 -2975.17 -1198.62 -3178.75 40280.2 -3513.4 -2080.79 -2624.93 47840.9 ENERGY: 16 8823.1654 13514.0098 6930.2116 185.5533 -74265.4876 48153.5407 0.0000 0.0000 0.0000 3340.9932 0.0000 3340.9932 3340.9932 0.0000 47397.2630 44742.7663 369451.9076 47397.2630 44742.7663 PRESSURE: 17 44969.2 -1106.56 -1176.17 -1106.56 40194 -1896.44 -1176.17 -1896.44 47062 GPRESSURE: 17 42048.4 -2732.29 -1052.4 -2859.83 36664.2 -3121.91 -1933.41 -2405.94 43586 ENERGY: 17 8858.2284 13521.2580 6929.5942 184.8084 -74336.1272 43915.3193 0.0000 0.0000 0.0000 -926.9190 0.0000 -926.9190 -926.9190 0.0000 44075.0864 40766.2039 369451.9076 44075.0864 40766.2039 PRESSURE: 18 39479.1 -957.163 -1018.51 -957.163 35463.7 -1590.13 -1018.51 -1590.13 40920.6 GPRESSURE: 18 35401.1 -2299.43 -834.041 -2333.68 30859.5 -2512.04 -1695.96 -2062.99 36771.5 ENERGY: 18 8949.1366 13545.1916 6928.8538 183.6070 -74477.3444 37016.1219 0.0000 0.0000 0.0000 -7854.4334 0.0000 -7854.4334 -7854.4334 0.0000 38621.1381 34344.0232 369451.9076 38621.1381 34344.0232 PRESSURE: 19 31639.9 -686.835 -842.206 -686.835 28814.4 -1141.84 -842.206 -1141.84 32503.3 GPRESSURE: 19 26174.4 -1635.76 -578.705 -1578.71 23054.4 -1727.07 -1392.49 -1619.07 27692.2 ENERGY: 19 9212.1132 13630.9368 6929.4553 182.4172 -74759.5771 27556.6108 0.0000 0.0000 0.0000 -17248.0437 0.0000 -17248.0437 -17248.0437 0.0000 30985.8712 25640.3344 369451.9076 30985.8712 25640.3344 LDB: ============= START OF LOAD BALANCING ============== 2.3275 LDB: Largest compute 1816 load 0.057092 is 34.9% of average load 0.163376 LDB: Average compute 0.005199 is 3.2% of average load 0.163376 LDB: Partitioning computes with target load 0.016338 LDB: Partitioning compute 157 with load 0.038310 by 3 LDB: Partitioning compute 1354 with load 0.044916 by 3 LDB: Partitioning compute 1368 with load 0.019872 by 2 LDB: Partitioning compute 180 with load 0.033672 by 3 LDB: Partitioning compute 1860 with load 0.040909 by 3 LDB: Partitioning compute 178 with load 0.029134 by 2 LDB: Partitioning compute 1816 with load 0.057092 by 4 LDB: Partitioning compute 201 with load 0.024541 by 2 LDB: Partitioning compute 2322 with load 0.029132 by 2 LDB: Partitioning compute 199 with load 0.025381 by 2 LDB: Partitioning compute 2278 with load 0.033478 by 3 LDB: Partitioning compute 190 with load 0.024639 by 2 LDB: Partitioning compute 2080 with load 0.032360 by 2 LDB: Partitioning compute 122 with load 0.022376 by 2 LDB: Partitioning compute 584 with load 0.035193 by 3 LDB: Partitioning compute 598 with load 0.016548 by 2 LDB: Partitioning compute 169 with load 0.034226 by 3 LDB: Partitioning compute 1618 with load 0.042089 by 3 LDB: Partitioning compute 1632 with load 0.016613 by 2 LDB: Partitioning compute 143 with load 0.030418 by 2 LDB: Partitioning compute 1046 with load 0.043425 by 3 LDB: Partitioning compute 166 with load 0.022783 by 2 LDB: Partitioning compute 1552 with load 0.032860 by 3 LDB: Partitioning compute 164 with load 0.024868 by 2 LDB: Partitioning compute 1508 with load 0.034035 by 3 LDB: Partitioning compute 189 with load 0.025408 by 2 LDB: Partitioning compute 2058 with load 0.034869 by 3 LDB: Partitioning compute 2072 with load 0.017029 by 2 LDB: Partitioning compute 185 with load 0.024959 by 2 LDB: Partitioning compute 1970 with load 0.037090 by 3 LDB: Partitioning compute 154 with load 0.029516 by 2 LDB: Partitioning compute 1288 with load 0.048401 by 3 LDB: Partitioning compute 1302 with load 0.020184 by 2 LDB: Partitioning compute 206 with load 0.019994 by 2 LDB: Partitioning compute 2432 with load 0.028376 by 2 LDB: Partitioning compute 108 with load 0.029736 by 2 LDB: Partitioning compute 276 with load 0.042655 by 3 LDB: Partitioning compute 290 with load 0.020627 by 2 LDB: Partitioning compute 109 with load 0.032739 by 3 LDB: Partitioning compute 298 with load 0.044116 by 3 LDB: Partitioning compute 312 with load 0.020030 by 2 LDB: Partitioning compute 111 with load 0.021067 by 2 LDB: Partitioning compute 342 with load 0.029757 by 2 LDB: Partitioning compute 130 with load 0.034762 by 3 LDB: Partitioning compute 760 with load 0.046235 by 3 LDB: Partitioning compute 774 with load 0.016637 by 2 LDB: Partitioning compute 105 with load 0.031615 by 2 LDB: Partitioning compute 210 with load 0.046478 by 3 LDB: Partitioning compute 224 with load 0.018653 by 2 LDB: Partitioning compute 151 with load 0.039418 by 3 LDB: Partitioning compute 1222 with load 0.044981 by 3 LDB: Partitioning compute 1236 with load 0.022264 by 2 LDB: Partitioning compute 128 with load 0.027164 by 2 LDB: Partitioning compute 716 with load 0.042736 by 3 LDB: Partitioning compute 172 with load 0.034261 by 3 LDB: Partitioning compute 1684 with load 0.051244 by 4 LDB: Partitioning compute 149 with load 0.017509 by 2 LDB: Partitioning compute 1178 with load 0.030849 by 2 LDB: Partitioning compute 193 with load 0.023959 by 2 LDB: Partitioning compute 2146 with load 0.032154 by 2 LDB: Partitioning compute 173 with load 0.035027 by 3 LDB: Partitioning compute 1706 with load 0.044772 by 3 LDB: Partitioning compute 112 with load 0.025314 by 2 LDB: Partitioning compute 364 with load 0.039941 by 3 LDB: Partitioning compute 378 with load 0.017357 by 2 LDB: Partitioning compute 116 with load 0.034573 by 3 LDB: Partitioning compute 452 with load 0.052156 by 4 LDB: Partitioning compute 466 with load 0.018307 by 2 LDB: Partitioning compute 194 with load 0.024238 by 2 LDB: Partitioning compute 2168 with load 0.031325 by 2 LDB: Partitioning compute 137 with load 0.029666 by 2 LDB: Partitioning compute 914 with load 0.049430 by 4 LDB: Partitioning compute 928 with load 0.016739 by 2 LDB: Partitioning compute 205 with load 0.019528 by 2 LDB: Partitioning compute 2410 with load 0.027440 by 2 LDB: Partitioning compute 158 with load 0.032512 by 2 LDB: Partitioning compute 1376 with load 0.045358 by 3 LDB: Partitioning compute 1390 with load 0.018038 by 2 LDB: Partitioning compute 191 with load 0.023108 by 2 LDB: Partitioning compute 2102 with load 0.033548 by 3 LDB: Partitioning compute 179 with load 0.036277 by 3 LDB: Partitioning compute 1838 with load 0.050446 by 4 LDB: Partitioning compute 113 with load 0.034803 by 3 LDB: Partitioning compute 386 with load 0.046042 by 3 LDB: Partitioning compute 400 with load 0.018577 by 2 LDB: Partitioning compute 200 with load 0.024278 by 2 LDB: Partitioning compute 2300 with load 0.035628 by 3 LDB: Partitioning compute 2314 with load 0.017106 by 2 LDB: Partitioning compute 155 with load 0.035291 by 3 LDB: Partitioning compute 1310 with load 0.043767 by 3 LDB: Partitioning compute 1324 with load 0.018481 by 2 LDB: Partitioning compute 123 with load 0.026791 by 2 LDB: Partitioning compute 606 with load 0.039292 by 3 LDB: Partitioning compute 171 with load 0.026392 by 2 LDB: Partitioning compute 1662 with load 0.040690 by 3 LDB: Partitioning compute 144 with load 0.024784 by 2 LDB: Partitioning compute 1068 with load 0.035220 by 3 LDB: Partitioning compute 120 with load 0.021546 by 2 LDB: Partitioning compute 540 with load 0.031200 by 2 LDB: Partitioning compute 160 with load 0.021629 by 2 LDB: Partitioning compute 1420 with load 0.032747 by 3 LDB: Partitioning compute 165 with load 0.025423 by 2 LDB: Partitioning compute 1530 with load 0.035912 by 3 LDB: Partitioning compute 1544 with load 0.017435 by 2 LDB: Partitioning compute 159 with load 0.033163 by 3 LDB: Partitioning compute 1398 with load 0.037602 by 3 LDB: Partitioning compute 1412 with load 0.019045 by 2 LDB: Partitioning compute 186 with load 0.027091 by 2 LDB: Partitioning compute 1992 with load 0.035193 by 3 LDB: Partitioning compute 141 with load 0.030027 by 2 LDB: Partitioning compute 1002 with load 0.041703 by 3 LDB: Partitioning compute 1006 with load 0.016880 by 2 LDB: Partitioning compute 207 with load 0.018786 by 2 LDB: Partitioning compute 2454 with load 0.022326 by 2 LDB: Partitioning compute 117 with load 0.037044 by 3 LDB: Partitioning compute 474 with load 0.040874 by 3 LDB: Partitioning compute 488 with load 0.021114 by 2 LDB: Partitioning compute 187 with load 0.021737 by 2 LDB: Partitioning compute 2014 with load 0.034688 by 3 LDB: Partitioning compute 110 with load 0.029630 by 2 LDB: Partitioning compute 320 with load 0.040078 by 3 LDB: Partitioning compute 334 with load 0.019011 by 2 LDB: Partitioning compute 208 with load 0.017493 by 2 LDB: Partitioning compute 2476 with load 0.024298 by 2 LDB: Partitioning compute 131 with load 0.030501 by 2 LDB: Partitioning compute 782 with load 0.047137 by 3 LDB: Partitioning compute 145 with load 0.026406 by 2 LDB: Partitioning compute 1090 with load 0.034708 by 3 LDB: Partitioning compute 152 with load 0.027558 by 2 LDB: Partitioning compute 1244 with load 0.036651 by 3 LDB: Partitioning compute 1258 with load 0.018761 by 2 LDB: Partitioning compute 124 with load 0.028301 by 2 LDB: Partitioning compute 628 with load 0.035815 by 3 LDB: Partitioning compute 2498 with load 0.022618 by 2 LDB: Partitioning compute 139 with load 0.022697 by 2 LDB: Partitioning compute 958 with load 0.038654 by 3 LDB: Partitioning compute 2344 with load 0.022959 by 2 LDB: Partitioning compute 150 with load 0.030218 by 2 LDB: Partitioning compute 1200 with load 0.050404 by 4 LDB: Partitioning compute 1204 with load 0.019533 by 2 LDB: Partitioning compute 138 with load 0.036548 by 3 LDB: Partitioning compute 936 with load 0.042205 by 3 LDB: Partitioning compute 950 with load 0.019083 by 2 LDB: Partitioning compute 125 with load 0.018567 by 2 LDB: Partitioning compute 650 with load 0.025394 by 2 LDB: Partitioning compute 121 with load 0.023796 by 2 LDB: Partitioning compute 562 with load 0.033877 by 3 LDB: Partitioning compute 197 with load 0.024622 by 2 LDB: Partitioning compute 2234 with load 0.032989 by 3 LDB: Partitioning compute 181 with load 0.020375 by 2 LDB: Partitioning compute 1882 with load 0.036020 by 3 LDB: Partitioning compute 182 with load 0.029272 by 2 LDB: Partitioning compute 1904 with load 0.042612 by 3 LDB: Partitioning compute 161 with load 0.020469 by 2 LDB: Partitioning compute 1442 with load 0.031334 by 2 LDB: Partitioning compute 188 with load 0.021019 by 2 LDB: Partitioning compute 2036 with load 0.030867 by 2 LDB: Partitioning compute 168 with load 0.033065 by 3 LDB: Partitioning compute 1596 with load 0.051609 by 4 LDB: Partitioning compute 167 with load 0.024784 by 2 LDB: Partitioning compute 1574 with load 0.030575 by 2 LDB: Partitioning compute 126 with load 0.031756 by 2 LDB: Partitioning compute 672 with load 0.051989 by 4 LDB: Partitioning compute 134 with load 0.028926 by 2 LDB: Partitioning compute 848 with load 0.046309 by 3 LDB: Partitioning compute 862 with load 0.016705 by 2 LDB: Partitioning compute 162 with load 0.028828 by 2 LDB: Partitioning compute 1464 with load 0.037103 by 3 LDB: Partitioning compute 1478 with load 0.016970 by 2 LDB: Partitioning compute 136 with load 0.028929 by 2 LDB: Partitioning compute 892 with load 0.038309 by 3 LDB: Partitioning compute 906 with load 0.018283 by 2 LDB: Partitioning compute 156 with load 0.028216 by 2 LDB: Partitioning compute 1332 with load 0.051531 by 4 LDB: Partitioning compute 1346 with load 0.018129 by 2 LDB: Partitioning compute 146 with load 0.026363 by 2 LDB: Partitioning compute 1112 with load 0.034069 by 3 LDB: Partitioning compute 115 with load 0.022800 by 2 LDB: Partitioning compute 430 with load 0.039327 by 3 LDB: Partitioning compute 195 with load 0.016778 by 2 LDB: Partitioning compute 2190 with load 0.024367 by 2 LDB: Partitioning compute 118 with load 0.020213 by 2 LDB: Partitioning compute 496 with load 0.029478 by 2 LDB: Partitioning compute 153 with load 0.023180 by 2 LDB: Partitioning compute 1266 with load 0.036517 by 3 LDB: Partitioning compute 107 with load 0.035264 by 3 LDB: Partitioning compute 254 with load 0.045130 by 3 LDB: Partitioning compute 268 with load 0.017127 by 2 LDB: Partitioning compute 174 with load 0.023449 by 2 LDB: Partitioning compute 1728 with load 0.035529 by 3 LDB: Partitioning compute 147 with load 0.025378 by 2 LDB: Partitioning compute 1134 with load 0.040458 by 3 LDB: Partitioning compute 1148 with load 0.017046 by 2 LDB: Partitioning compute 132 with load 0.030315 by 2 LDB: Partitioning compute 804 with load 0.036179 by 3 LDB: Partitioning compute 204 with load 0.022359 by 2 LDB: Partitioning compute 2388 with load 0.027882 by 2 LDB: Partitioning compute 114 with load 0.029277 by 2 LDB: Partitioning compute 408 with load 0.034515 by 3 LDB: Partitioning compute 422 with load 0.018157 by 2 LDB: Partitioning compute 133 with load 0.036016 by 3 LDB: Partitioning compute 826 with load 0.048292 by 3 LDB: Partitioning compute 840 with load 0.016423 by 2 LDB: Partitioning compute 177 with load 0.028613 by 2 LDB: Partitioning compute 1794 with load 0.040101 by 3 LDB: Partitioning compute 183 with load 0.029152 by 2 LDB: Partitioning compute 1926 with load 0.041236 by 3 LDB: Partitioning compute 176 with load 0.031735 by 2 LDB: Partitioning compute 1772 with load 0.043768 by 3 LDB: Partitioning compute 148 with load 0.034056 by 3 LDB: Partitioning compute 1156 with load 0.033291 by 3 LDB: Partitioning compute 1170 with load 0.019122 by 2 LDB: Partitioning compute 170 with load 0.022877 by 2 LDB: Partitioning compute 1640 with load 0.032020 by 2 LDB: Partitioning compute 198 with load 0.022691 by 2 LDB: Partitioning compute 2256 with load 0.033437 by 3 LDB: Partitioning compute 140 with load 0.022512 by 2 LDB: Partitioning compute 980 with load 0.036635 by 3 LDB: Partitioning compute 106 with load 0.030783 by 2 LDB: Partitioning compute 232 with load 0.048234 by 3 LDB: Partitioning compute 246 with load 0.020508 by 2 LDB: Partitioning compute 175 with load 0.034651 by 3 LDB: Partitioning compute 1750 with load 0.048278 by 3 LDB: Partitioning compute 203 with load 0.022708 by 2 LDB: Partitioning compute 2366 with load 0.030544 by 2 LDB: Partitioning compute 192 with load 0.025827 by 2 LDB: Partitioning compute 2124 with load 0.036567 by 3 LDB: Partitioning compute 127 with load 0.036017 by 3 LDB: Partitioning compute 694 with load 0.048368 by 3 LDB: Partitioning compute 708 with load 0.017865 by 2 LDB: Partitioning compute 142 with load 0.028033 by 2 LDB: Partitioning compute 1024 with load 0.040618 by 3 LDB: Partitioning compute 119 with load 0.025826 by 2 LDB: Partitioning compute 518 with load 0.034488 by 3 LDB: Partitioning compute 196 with load 0.024242 by 2 LDB: Partitioning compute 2212 with load 0.034406 by 3 LDB: Partitioning compute 184 with load 0.029817 by 2 LDB: Partitioning compute 1948 with load 0.039201 by 3 LDB: Partitioning compute 163 with load 0.023051 by 2 LDB: Partitioning compute 1486 with load 0.034957 by 3 LDB: Partitioning compute 1500 with load 0.017219 by 2 LDB: Partitioning compute 129 with load 0.035311 by 3 LDB: Partitioning compute 738 with load 0.054343 by 4 LDB: Partitioning compute 752 with load 0.017419 by 2 LDB: Partitioning compute 135 with load 0.030944 by 2 LDB: Partitioning compute 870 with load 0.045119 by 3 LDB: Partitioning compute 884 with load 0.016752 by 2 LDB: Increased migratable compute count from 2940 to 3302 LDB: Largest unpartitionable compute is 0.008670 LDB: ============== END OF LOAD BALANCING =============== 2.33179 LDB: =============== DONE WITH MIGRATION ================ 2.33962 Info: useSync: 1 useProxySync: 0 PRESSURE: 20 22757.8 -301.694 -693.057 -301.694 21399.4 -649.071 -693.057 -649.071 23665.8 GPRESSURE: 20 16372.6 -891.984 -328.366 -689.976 15056.1 -987.573 -1154.61 -1226.86 18825.3 Info: Initial time: 128 CPUs 0.0159095 s/step 0.184138 days/ns 3329.46 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 10046.0671 13958.7589 6938.5773 185.3569 -75322.7727 17801.6211 0.0000 0.0000 0.0000 -26392.3914 0.0000 -26392.3914 -26392.3914 0.0000 22607.6555 16751.3486 369451.9076 22607.6555 16751.3486 PRESSURE: 21 15600.3 -99.5513 -356.388 -99.5513 15398.6 -778.11 -356.388 -778.11 18471.5 GPRESSURE: 21 9874.26 -564.751 436.37 14.4659 9656.34 -1268.17 -1113.62 -1459.1 15680.3 ENERGY: 21 12794.2062 15286.5180 6985.3764 215.6858 -76441.6710 12621.6061 0.0000 0.0000 0.0000 -28538.2785 0.0000 -28538.2785 -28538.2785 0.0000 16490.1151 11736.9581 369451.9076 16490.1151 11736.9581 PRESSURE: 22 49438.3 5551.87 -29149.4 5551.87 60621 -21497.7 -29149.4 -21497.7 107194 GPRESSURE: 22 50416.5 10756.4 -4600.83 -4498.88 19709.3 -37339.6 -27331.4 -15645.7 111478 ENERGY: 22 21097.2421 20426.5514 7121.4518 387.5677 -78654.0897 93898.7719 0.0000 0.0000 0.0000 64277.4951 0.0000 64277.4951 64277.4951 0.0000 72417.7930 60534.5843 369451.9076 72417.7930 60534.5843 LINE MINIMIZER BRACKET: DX 0.000128 0.000256 DU -2145.89 92815.8 DUDX -8.1866e+07 3.5322e+07 1.21249e+09 PRESSURE: 23 17140.9 -87.1123 -499.031 -87.1123 16677 -544.539 -499.031 -544.539 19040.5 GPRESSURE: 23 11006.8 -568.738 79.9776 -112.917 10684.7 -880.957 -1115.41 -1255.32 15316.7 ENERGY: 23 11717.7461 14732.5578 6964.8052 201.4901 -76063.5023 13084.6407 0.0000 0.0000 0.0000 -29362.2624 0.0000 -29362.2624 -29362.2624 0.0000 17619.4747 12336.0522 369451.9076 17619.4747 12336.0522 LDB: ============= START OF LOAD BALANCING ============== 2.4043 LDB: ============== END OF LOAD BALANCING =============== 2.40441 LDB: =============== DONE WITH MIGRATION ================ 2.40538 LINE MINIMIZER BRACKET: DX 8.45992e-05 4.34008e-05 DU -2969.87 823.984 DUDX -8.1866e+07 2.68934e+06 3.5322e+07 Info: useSync: 1 useProxySync: 0 PRESSURE: 24 17526.4 -94.406 -523.887 -94.406 17003.8 -526.308 -523.887 -526.308 19283.8 GPRESSURE: 24 11330 -579.524 23.7781 -150.46 10957.8 -848.302 -1114.57 -1229.77 15406.7 ENERGY: 24 11524.0830 14637.0994 6961.4138 199.2037 -75989.6409 13310.4406 0.0000 0.0000 0.0000 -29357.4004 0.0000 -29357.4004 -29357.4004 0.0000 17937.9969 12564.8290 369451.9076 17937.9969 12564.8290 LINE MINIMIZER BRACKET: DX 8.45992e-06 4.34008e-05 DU -4.86199 823.984 DUDX -3.86897e+06 2.68934e+06 3.5322e+07 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8.42466e+07 TO 84246.6 PRESSURE: 25 17375.4 -78.6032 -611.651 -78.6032 16896.4 -491.682 -611.651 -491.682 19038.8 GPRESSURE: 25 11232.7 -514.384 -112.844 -141.358 10882.9 -801.483 -1165.34 -1116.29 15100.8 ENERGY: 25 11449.7390 14597.3611 6960.3763 198.0565 -76012.9341 13127.3039 0.0000 0.0000 0.0000 -29680.0973 0.0000 -29680.0973 -29680.0973 0.0000 17770.1845 12405.4650 369451.9076 17770.1845 12405.4650 PRESSURE: 26 17237 -65.55 -685.995 -65.55 16793.8 -461.587 -685.995 -461.587 18818.3 GPRESSURE: 26 11145.3 -460.531 -228.435 -134.707 10813.9 -761.003 -1205.9 -1020.36 14832.3 ENERGY: 26 11376.0634 14557.9150 6959.3537 196.9335 -76036.2660 12962.9038 0.0000 0.0000 0.0000 -29983.0965 0.0000 -29983.0965 -29983.0965 0.0000 17616.3440 12263.8357 369451.9076 17616.3440 12263.8357 PRESSURE: 27 16991.9 -46.3057 -802.498 -46.3057 16602.3 -412.817 -802.498 -412.817 18437.8 GPRESSURE: 27 10995.7 -379.385 -409.547 -127.592 10691.7 -695.752 -1263.1 -869.953 14387.1 ENERGY: 27 11230.7170 14479.9014 6957.3515 194.7567 -76082.8896 12681.3188 0.0000 0.0000 0.0000 -30538.8442 0.0000 -30538.8442 -30538.8442 0.0000 17343.9667 12024.8107 369451.9076 17343.9667 12024.8107 PRESSURE: 28 16597.8 -28.1425 -945.931 -28.1425 16266.5 -349.78 -945.931 -349.78 17854.8 GPRESSURE: 28 10773.9 -288.605 -634.3 -132.292 10501 -611.217 -1313.19 -681.678 13761.6 ENERGY: 28 10948.0405 14327.3999 6953.5002 190.6619 -76176.1633 12262.1739 0.0000 0.0000 0.0000 -31494.3870 0.0000 -31494.3870 -31494.3870 0.0000 16906.3895 11678.8536 369451.9076 16906.3895 11678.8536 PRESSURE: 29 16059.8 -40.1065 -1043.63 -40.1065 15749.8 -308.273 -1043.63 -308.273 17114.5 GPRESSURE: 29 10543 -249.795 -801.716 -190.558 10296 -548.275 -1284.19 -533.164 13125 ENERGY: 29 10414.7375 14036.5663 6946.3100 183.3765 -76363.0096 11798.9185 0.0000 0.0000 0.0000 -32983.1009 0.0000 -32983.1009 -32983.1009 0.0000 16308.0450 11321.3326 369451.9076 16308.0450 11321.3326 PRESSURE: 30 15634.8 -153.809 -933.572 -153.809 15261 -392.657 -933.572 -392.657 16517.7 GPRESSURE: 30 10713 -371.357 -716.012 -419.248 10563.2 -606.665 -1005.53 -568.941 13064.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 9476.3834 13511.7936 6933.7507 171.6221 -76737.7329 11824.5702 0.0000 0.0000 0.0000 -34819.6129 0.0000 -34819.6129 -34819.6129 0.0000 15804.4731 11446.8915 369451.9076 15804.4731 11446.8915 PRESSURE: 31 18556.9 -650.051 377.049 -650.051 18272.5 -1279.8 377.049 -1279.8 18759.9 GPRESSURE: 31 14881.7 -1137.21 1098.86 -1221.74 16766.6 -1091.22 567.52 -1828.54 17727.8 ENERGY: 31 8116.5419 12687.7570 6916.1078 155.5773 -77490.4966 16963.7367 0.0000 0.0000 0.0000 -32650.7759 0.0000 -32650.7759 -32650.7759 0.0000 18529.7678 16458.6841 369451.9076 18529.7678 16458.6841 LINE MINIMIZER BRACKET: DX 6.4e-05 0.000128 DU -1836.51 2168.84 DUDX -3.97416e+07 -1.76774e+07 6.96935e+07 PRESSURE: 32 15758.1 -236.637 -772.241 -236.637 15351.8 -495.752 -772.241 -495.752 16563.4 GPRESSURE: 32 11159.5 -478.016 -536.568 -573.73 11167.2 -685.837 -763.446 -682.951 13503.5 ENERGY: 32 9063.3933 13273.0396 6928.3185 166.7312 -76929.4830 12310.9121 0.0000 0.0000 0.0000 -35187.0882 0.0000 -35187.0882 -35187.0882 0.0000 15891.0976 11943.4344 369451.9076 15891.0976 11943.4344 LINE MINIMIZER BRACKET: DX 3.26779e-05 9.53221e-05 DU -367.475 2536.31 DUDX -1.76774e+07 -4.28508e+06 6.96935e+07 PRESSURE: 33 15850.2 -263.251 -709.401 -263.251 15438.2 -534.781 -709.401 -534.781 16626.7 GPRESSURE: 33 11349.2 -513.848 -462.319 -622.221 11429.2 -713.831 -676.32 -730.569 13700.2 ENERGY: 33 8951.3802 13207.0895 6926.8612 165.4205 -76985.4856 12528.4369 0.0000 0.0000 0.0000 -35206.2973 0.0000 -35206.2973 -35206.2973 0.0000 15971.6855 12159.5302 369451.9076 15971.6855 12159.5302 LINE MINIMIZER BRACKET: DX 9.53221e-06 8.57899e-05 DU -19.2091 2555.52 DUDX -4.28508e+06 323577 6.96935e+07 PRESSURE: 34 15839.7 -260.532 -716.043 -260.532 15428.1 -530.665 -716.043 -530.665 16619.3 GPRESSURE: 34 11328.9 -510.147 -470.27 -617.305 11401 -710.937 -685.403 -725.454 13679 ENERGY: 34 8962.4092 13213.6097 6927.0043 165.5494 -76979.8794 12504.9362 0.0000 0.0000 0.0000 -35206.3706 0.0000 -35206.3706 -35206.3706 0.0000 15962.3541 12136.2720 369451.9076 15962.3541 12136.2720 LINE MINIMIZER BRACKET: DX 8.57899e-06 9.53221e-07 DU -19.2824 0.0733084 DUDX -4.28508e+06 -155036 323577 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8.55521e+07 TO 85552.1 PRESSURE: 35 15179 -200.542 -984.21 -200.542 14534.3 -294.236 -984.21 -294.236 15877 GPRESSURE: 35 10810.1 -466.903 -868.84 -373.34 10327.8 -462.455 -1051.37 -386.107 12851.7 ENERGY: 35 8861.8761 13141.2418 6924.9183 164.5563 -77051.2731 11644.2693 0.0000 0.0000 0.0000 -36314.4112 0.0000 -36314.4112 -36314.4112 0.0000 15196.7554 11329.8378 369451.9076 15196.7554 11329.8378 PRESSURE: 36 14701.2 -164.529 -1115.14 -164.529 13989.3 -194.85 -1115.14 -194.85 15416.9 GPRESSURE: 36 10434.2 -443.076 -1039 -276.959 9757.94 -356.512 -1228.83 -258.386 12415.6 ENERGY: 36 8767.3954 13072.1811 6922.8982 163.6031 -77122.7014 11144.6904 0.0000 0.0000 0.0000 -37051.9331 0.0000 -37051.9331 -37051.9331 0.0000 14702.4904 10869.2389 369451.9076 14702.4904 10869.2389 PRESSURE: 37 13993.4 -115.922 -1208.69 -115.922 13306.5 -133.193 -1208.69 -133.193 14839.8 GPRESSURE: 37 9908.9 -402.461 -1135.6 -208.504 9189.17 -288.984 -1368.57 -190.744 11996.6 ENERGY: 37 8596.0769 12944.1224 6919.0721 161.8135 -77265.5340 10590.8977 0.0000 0.0000 0.0000 -38053.5514 0.0000 -38053.5514 -38053.5514 0.0000 14046.5606 10364.8846 369451.9076 14046.5606 10364.8846 PRESSURE: 38 12975.3 -65.5969 -1178.92 -65.5969 12459.2 -161.868 -1178.92 -161.868 14204.9 GPRESSURE: 38 9296 -365.892 -1078 -186.204 8760.93 -319.792 -1387.14 -245.356 11798.3 ENERGY: 38 8321.1055 12729.0847 6912.3716 158.6815 -77551.3428 10138.5406 0.0000 0.0000 0.0000 -39291.5588 0.0000 -39291.5588 -39291.5588 0.0000 13213.1540 9951.7443 369451.9076 13213.1540 9951.7443 PRESSURE: 39 12560.9 -701.491 322.891 -701.491 12516.2 -1766.4 322.891 -1766.4 16923.1 GPRESSURE: 39 10165.2 -2632.66 700.614 -1164.26 10753.2 -2288.31 -116.822 -4161.75 16140.1 ENERGY: 39 8031.7848 12466.5680 6903.2053 154.0724 -78123.2479 12576.0693 0.0000 0.0000 0.0000 -37991.5482 0.0000 -37991.5482 -37991.5482 0.0000 14000.0722 12352.8491 369451.9076 14000.0722 12352.8491 LDB: ============= START OF LOAD BALANCING ============== 2.6563 LDB: Largest compute 1750 load 0.018283 is 11.2% of average load 0.162900 LDB: Average compute 0.004586 is 2.8% of average load 0.162900 LDB: TIME 2.65865 LOAD: AVG 0.1629 MAX 0.248031 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3329.46 MB LDB: TIME 2.66846 LOAD: AVG 0.1629 MAX 0.185768 PROXIES: TOTAL 1198 MAXPE 18 MAXPATCH 15 TorusLB MEM: 3329.46 MB LDB: ============== END OF LOAD BALANCING =============== 2.67678 LDB: =============== DONE WITH MIGRATION ================ 2.68211 LINE MINIMIZER BRACKET: DX 6.4e-05 0.000128 DU -1238.01 1300.01 DUDX -2.56524e+07 -1.38735e+07 6.88866e+07 Info: useSync: 1 useProxySync: 0 PRESSURE: 40 12534.5 -85.8453 -1072.4 -85.8453 12132.6 -268.073 -1072.4 -268.073 14103.4 GPRESSURE: 40 9127 -448.608 -951.579 -238.002 8747.12 -445.046 -1304.08 -436.568 11994.6 Info: Initial time: 128 CPUs 0.0155577 s/step 0.180066 days/ns 3335.46 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 8202.0603 12630.2876 6909.1329 157.1320 -77716.3908 10144.7130 0.0000 0.0000 0.0000 -39673.0650 0.0000 -39673.0650 -39673.0650 0.0000 12923.4656 9956.2365 369451.9076 12923.4656 9956.2365 LINE MINIMIZER BRACKET: DX 3.69501e-05 9.10499e-05 DU -381.506 1681.52 DUDX -1.38735e+07 -6.23438e+06 6.88866e+07 PRESSURE: 41 12423.3 -106.146 -1016.36 -106.146 12060.7 -328.059 -1016.36 -328.059 14137.2 GPRESSURE: 41 9108.24 -510.138 -886.304 -272.243 8790.01 -517.216 -1256.07 -552.857 12132.1 ENERGY: 41 8170.8911 12603.3771 6908.2238 156.6874 -77767.7285 10202.2116 0.0000 0.0000 0.0000 -39726.3375 0.0000 -39726.3375 -39726.3375 0.0000 12873.7723 10010.1196 369451.9076 12873.7723 10010.1196 LINE MINIMIZER BRACKET: DX 1.14895e-05 7.95604e-05 DU -53.2725 1734.79 DUDX -6.23438e+06 -2.92889e+06 6.88866e+07 PRESSURE: 42 12356 -125.812 -967.996 -125.812 12022.2 -380.877 -967.996 -380.877 14187.1 GPRESSURE: 42 9107.85 -568.452 -830.019 -303.381 8838.22 -581.166 -1213.8 -658.851 12258.4 ENERGY: 42 8150.9336 12585.8028 6907.6217 156.3896 -77803.2707 10263.4538 0.0000 0.0000 0.0000 -39739.0692 0.0000 -39739.0692 -39739.0692 0.0000 12855.1076 10068.1436 369451.9076 12855.1076 10068.1436 LINE MINIMIZER BRACKET: DX 7.95604e-06 7.16044e-05 DU -12.7317 1747.52 DUDX -2.92889e+06 -203740 6.88866e+07 PRESSURE: 43 12303.4 -148.159 -916.221 -148.159 11996.7 -438.093 -916.221 -438.093 14254.7 GPRESSURE: 43 9117.99 -634.761 -769.728 -337.682 8897.24 -650.732 -1168.11 -776.928 12398.7 ENERGY: 43 8134.1111 12570.7275 6907.0991 156.1287 -77835.2780 10336.6052 0.0000 0.0000 0.0000 -39730.6065 0.0000 -39730.6065 -39730.6065 0.0000 12851.6003 10137.9613 369451.9076 12851.6003 10137.9613 LINE MINIMIZER BRACKET: DX 7.95604e-06 7.16044e-06 DU -12.7317 8.46273 DUDX -2.92889e+06 -203740 2.6406e+06 PRESSURE: 44 12350.4 -127.838 -963.196 -127.838 12019.2 -386.163 -963.196 -386.163 14192.8 GPRESSURE: 44 9108.39 -574.448 -824.432 -306.527 8843.41 -587.581 -1209.58 -669.619 12271.2 ENERGY: 44 8149.2027 12584.2636 6907.5686 156.3632 -77806.4723 10269.9517 0.0000 0.0000 0.0000 -39739.1225 0.0000 -39739.1225 -39739.1225 0.0000 12854.1515 10074.3234 369451.9076 12854.1515 10074.3234 LINE MINIMIZER BRACKET: DX 7.16044e-07 6.44439e-06 DU -0.0532765 8.51601 DUDX -203740 62619.1 2.6406e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.66624e+07 TO 26662.4 PRESSURE: 45 11886.2 -74.6871 -1007.76 -74.6871 11457.1 -332.554 -1007.76 -332.554 13541.1 GPRESSURE: 45 8944.54 -469.498 -892.004 -211.501 8547.31 -522.658 -1236.15 -533.601 11876.4 ENERGY: 45 7861.6784 12370.9929 6901.5109 153.0565 -78012.1140 9947.9206 0.0000 0.0000 0.0000 -40776.9549 0.0000 -40776.9549 -40776.9549 0.0000 12294.7979 9789.4049 369451.9076 12294.7979 9789.4049 PRESSURE: 46 11446.9 -38.1728 -1036.26 -38.1728 10934 -303.489 -1036.26 -303.489 12971.6 GPRESSURE: 46 8813.85 -403.521 -944.481 -146.645 8307.3 -489.146 -1244.22 -433.963 11594.1 ENERGY: 46 7601.3994 12173.1043 6895.7596 149.8675 -78217.6796 9700.2782 0.0000 0.0000 0.0000 -41697.2706 0.0000 -41697.2706 -41697.2706 0.0000 11784.1747 9571.7579 369451.9076 11784.1747 9571.7579 PRESSURE: 47 10639.1 2.54586 -1087.21 2.54586 9976.18 -307.137 -1087.21 -307.137 12059.6 GPRESSURE: 47 8635.2 -370.614 -1066 -77.069 7957.63 -503.946 -1240.42 -304.522 11351.2 ENERGY: 47 7163.2012 11823.1421 6885.1561 143.7835 -78629.0535 9405.7004 0.0000 0.0000 0.0000 -43208.0703 0.0000 -43208.0703 -43208.0703 0.0000 10891.6223 9314.6923 369451.9076 10891.6223 9314.6923 PRESSURE: 48 9527.97 30.7195 -1610.08 30.7195 8348.76 -589.617 -1610.08 -589.617 11555.9 GPRESSURE: 48 8681.49 -842.269 -2117.03 -71.7946 7699.88 -958.711 -1437.07 -33.2619 12971.3 ENERGY: 48 6620.7835 11303.9351 6867.5447 132.3850 -79452.3021 9870.7236 0.0000 0.0000 0.0000 -44656.9302 0.0000 -44656.9302 -44656.9302 0.0000 9810.8669 9784.2314 369451.9076 9810.8669 9784.2314 PRESSURE: 49 31347.1 -3205.07 -28542.7 -3205.07 7275.43 639.493 -28542.7 639.493 43553.9 GPRESSURE: 49 23447.7 -23919.5 -53980.4 -2125.31 14576 1262.29 -17724.4 18679 78314.2 ENERGY: 49 6910.5952 10965.0985 6847.1829 109.6736 -81102.0826 37500.3652 0.0000 0.0000 0.0000 -18769.1673 0.0000 -18769.1673 -18769.1673 0.0000 27392.1495 38779.2806 369451.9076 27392.1495 38779.2806 LINE MINIMIZER BRACKET: DX 0.000172613 0.000345225 DU -1448.86 25887.8 DUDX -1.49358e+07 223804 2.22876e+08 PRESSURE: 50 9582.18 28.3328 -1494.49 28.3328 8493.92 -540.416 -1494.49 -540.416 11475.8 GPRESSURE: 50 8639.41 -740.498 -1895.54 -67.179 7697.05 -877.156 -1383.05 -84.3489 12587 TIMING: 50 CPU: 0.839744, 0.0158876/step Wall: 0.839743, 0.0158876/step, 0.0174322 hours remaining, 3341.457031 MB of memory 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 6654.7626 11345.1426 6869.0865 133.4977 -79369.8841 9726.2990 0.0000 0.0000 0.0000 -44641.0956 0.0000 -44641.0956 -44641.0956 0.0000 9850.6411 9641.1475 369451.9076 9850.6411 9641.1475 LINE MINIMIZER BRACKET: DX 1.72613e-05 0.000345225 DU -15.8346 25887.8 DUDX -2.00824e+06 223804 2.22876e+08 PRESSURE: 51 9532.45 30.4679 -1597.42 30.4679 8363.08 -584.444 -1597.42 -584.444 11545.9 GPRESSURE: 51 8676.7 -831.222 -2092.84 -71.297 7699.25 -950.091 -1431.07 -38.914 12929.4 ENERGY: 51 6623.9771 11307.9497 6867.6966 132.4961 -79444.0582 9854.8328 0.0000 0.0000 0.0000 -44657.1058 0.0000 -44657.1058 -44657.1058 0.0000 9813.8076 9768.4536 369451.9076 9813.8076 9768.4536 LINE MINIMIZER BRACKET: DX 1.55351e-05 1.72613e-06 DU -16.0102 0.175592 DUDX -2.00824e+06 -11446.5 223804 LINE MINIMIZER REDUCING GRADIENT FROM 1.34339e+08 TO 134339 PRESSURE: 52 7004.95 -325.6 -290.59 -325.6 6197.54 -581.012 -290.59 -581.012 7851.95 GPRESSURE: 52 7709.35 -975.783 -232.292 -229.856 7374.08 -634.995 -570.956 -1039.46 9544.58 ENERGY: 52 6532.0985 10884.7744 6850.0581 111.7841 -80397.7362 8357.8588 0.0000 0.0000 0.0000 -47661.1622 0.0000 -47661.1622 -47661.1622 0.0000 7018.1475 8209.3341 369451.9076 7018.1475 8209.3341 PRESSURE: 53 6794.55 -2036.27 11.3051 -2036.27 6282.79 -1497.52 11.3051 -1497.52 7028.33 GPRESSURE: 53 8539.97 -3779.03 56.2824 -1468.6 10820 -1743.02 37.0887 -3518.6 10678.9 ENERGY: 53 7184.5584 10807.4103 6839.0755 91.1143 -81349.4585 10420.3088 0.0000 0.0000 0.0000 -46006.9912 0.0000 -46006.9912 -46006.9912 0.0000 6701.8902 10012.9486 369451.9076 6701.8902 10012.9486 LINE MINIMIZER BRACKET: DX 0.000113986 0.000113986 DU -3004.06 1654.17 DUDX -1.34339e+08 -2.58673e+06 4.20232e+07 PRESSURE: 54 6890.4 -425.299 -175.422 -425.299 6102.01 -694.828 -175.422 -694.828 7723.16 GPRESSURE: 54 7703.78 -1197.28 -94.7371 -295.105 7549.65 -764.829 -488.736 -1276.64 9580.03 ENERGY: 54 6559.6267 10862.7232 6848.6543 109.6858 -80493.0038 8443.3080 0.0000 0.0000 0.0000 -47669.0059 0.0000 -47669.0059 -47669.0059 0.0000 6905.1907 8277.8235 369451.9076 6905.1907 8277.8235 LINE MINIMIZER BRACKET: DX 1.13986e-05 0.000102587 DU -7.84364 1662.01 DUDX -2.58673e+06 1.21309e+06 4.20232e+07 PRESSURE: 55 6923.74 -390.503 -213.613 -390.503 6128.88 -656.696 -213.613 -656.696 7763.81 GPRESSURE: 55 7703.33 -1120.09 -140.757 -272.201 7486.55 -721.007 -516.048 -1197.54 9567.87 ENERGY: 55 6550.0271 10869.3953 6849.0945 110.3554 -80462.6057 8412.5251 0.0000 0.0000 0.0000 -47671.2084 0.0000 -47671.2084 -47671.2084 0.0000 6938.8071 8252.5847 369451.9076 6938.8071 8252.5847 LINE MINIMIZER BRACKET: DX 7.76209e-06 3.63649e-06 DU -10.0461 2.2025 DUDX -2.58673e+06 -3687.52 1.21309e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.20875e+07 TO 42087.5 PRESSURE: 56 5893.16 34.0483 -635.523 34.0483 4880.51 -90.7592 -635.523 -90.7592 6473.92 GPRESSURE: 56 6948.74 -107.335 -622.978 110.525 5851.76 -141.747 -731.811 -9.71201 8297.32 ENERGY: 56 6484.2574 10762.5090 6845.2918 100.9033 -80674.0443 7185.6730 0.0000 0.0000 0.0000 -49295.4098 0.0000 -49295.4098 -49295.4098 0.0000 5749.1973 7032.6067 369451.9076 5749.1973 7032.6067 PRESSURE: 57 5241.52 124.4 -654.993 124.4 4148.32 -20.7145 -654.993 -20.7145 5847.51 GPRESSURE: 57 6451.38 43.2693 -618.227 238.779 5234.05 -103.412 -729.228 82.0822 7830.26 ENERGY: 57 6467.4566 10687.7446 6842.5543 91.9826 -80885.1416 6672.1177 0.0000 0.0000 0.0000 -50123.2857 0.0000 -50123.2857 -50123.2857 0.0000 5079.1141 6505.2294 369451.9076 5079.1141 6505.2294 PRESSURE: 58 4147.22 166.542 -718.216 166.542 3069.4 90.4939 -718.216 90.4939 4929.43 GPRESSURE: 58 5800.16 52.6214 -720.692 316.751 4692.88 86.6779 -788.434 363.906 7453.65 ENERGY: 58 6616.5761 10624.6678 6838.1213 76.7604 -81306.5868 6141.5335 0.0000 0.0000 0.0000 -51008.9277 0.0000 -51008.9277 -51008.9277 0.0000 4048.6807 5982.2283 369451.9076 4048.6807 5982.2283 PRESSURE: 59 4010.51 321.613 -238.141 321.613 7752.31 191.524 -238.141 191.524 5512 GPRESSURE: 59 8267.6 1292.13 -533.529 -349.766 13853.6 -322.611 763.694 1312.72 10869 ENERGY: 59 7922.9463 10842.3646 6829.4566 61.8626 -82146.6422 10446.0645 0.0000 0.0000 0.0000 -46043.9475 0.0000 -46043.9475 -46043.9475 0.0000 5758.2713 10996.7461 369451.9076 5758.2713 10996.7461 LDB: ============= START OF LOAD BALANCING ============== 2.93145 LDB: Largest compute 105 load 0.022809 is 11.1% of average load 0.205048 LDB: Average compute 0.005776 is 2.8% of average load 0.205048 LDB: TIME 2.93384 LOAD: AVG 0.205048 MAX 0.241142 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3341.46 MB LDB: TIME 2.93531 LOAD: AVG 0.205048 MAX 0.241142 PROXIES: TOTAL 1198 MAXPE 18 MAXPATCH 15 RefineTorusLB MEM: 3341.46 MB LDB: TIME 2.96602 LOAD: AVG 0.205048 MAX 0.215046 PROXIES: TOTAL 1262 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3341.46 MB LDB: ============== END OF LOAD BALANCING =============== 2.96891 LDB: =============== DONE WITH MIGRATION ================ 2.97207 LINE MINIMIZER BRACKET: DX 0.000157829 0.000315657 DU -885.642 4964.98 DUDX -8.80491e+06 -1.83803e+06 6.80652e+07 Info: useSync: 1 useProxySync: 0 PRESSURE: 60 3961.66 169.019 -755.049 169.019 2920.22 144.121 -755.049 144.121 4840.38 GPRESSURE: 60 5739.37 25.221 -790.063 314.085 4729.66 196.005 -838.871 544.558 7566.51 Info: Initial time: 128 CPUs 0.0124117 s/step 0.143654 days/ns 3341.46 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 6681.9620 10625.2274 6837.2260 74.2637 -81390.7553 6135.8057 0.0000 0.0000 0.0000 -51036.2707 0.0000 -51036.2707 -51036.2707 0.0000 3907.4213 6011.8456 369451.9076 3907.4213 6011.8456 LINE MINIMIZER BRACKET: DX 3.15657e-05 0.000284092 DU -27.343 4992.32 DUDX -1.83803e+06 150096 6.80652e+07 PRESSURE: 61 3979.68 168.548 -750.983 168.548 2933.9 138.041 -750.983 138.041 4846.84 GPRESSURE: 61 5744.17 27.8926 -782.379 314.416 4723.15 183.719 -833.127 523.272 7550.41 ENERGY: 61 6674.8300 10624.9719 6837.3161 74.5040 -81382.3522 6134.3096 0.0000 0.0000 0.0000 -51036.4206 0.0000 -51036.4206 -51036.4206 0.0000 3920.1411 6005.9076 369451.9076 3920.1411 6005.9076 LINE MINIMIZER BRACKET: DX 2.84092e-05 3.15657e-06 DU -27.4929 0.149973 DUDX -1.83803e+06 -60121.6 150096 PRESSURE: 62 3974.65 168.675 -752.11 168.675 2930.05 139.723 -752.11 139.723 4844.98 GPRESSURE: 62 5742.81 27.1418 -784.509 314.326 4724.9 187.121 -834.715 529.142 7554.79 ENERGY: 62 6676.8084 10625.0388 6837.2909 74.4367 -81384.6969 6134.6789 0.0000 0.0000 0.0000 -51036.4432 0.0000 -51036.4432 -51036.4432 0.0000 3916.5584 6007.4996 369451.9076 3916.5584 6007.4996 LINE MINIMIZER BRACKET: DX 8.816e-07 2.27498e-06 DU -0.0225861 0.172559 DUDX -60121.6 -1653.09 150096 LINE MINIMIZER REDUCING GRADIENT FROM 1.92115e+07 TO 19211.5 PRESSURE: 63 3671.06 202.124 -623.837 202.124 2795.03 62.7122 -623.837 62.7122 4421.53 GPRESSURE: 63 5085.82 251.603 -568.337 329.519 4016.4 -92.1666 -573.984 66.8175 6369.18 ENERGY: 63 6138.5382 10379.7532 6829.0577 69.2970 -81474.9557 5427.9985 0.0000 0.0000 0.0000 -52630.3112 0.0000 -52630.3112 -52630.3112 0.0000 3629.2059 5157.1346 369451.9076 3629.2059 5157.1346 PRESSURE: 64 3573.91 172.189 -570.183 172.189 2946.88 119.932 -570.183 119.932 4402.61 GPRESSURE: 64 4699.82 226.011 -487.61 169.461 3921.11 -27.0092 -449.765 98.3151 6025.16 ENERGY: 64 5760.4295 10198.4055 6822.1492 65.8718 -81564.3152 5178.4639 0.0000 0.0000 0.0000 -53538.9954 0.0000 -53538.9954 -53538.9954 0.0000 3641.1365 4882.0338 369451.9076 3641.1365 4882.0338 PRESSURE: 65 3617.96 110.602 -451.391 110.602 3842.22 271.165 -451.391 271.165 4643.95 GPRESSURE: 65 4391.75 104.071 -295.432 -557.02 4555.46 142.304 -174.758 218.456 5803.56 ENERGY: 65 5343.3924 10077.8715 6812.6452 64.5868 -81740.8316 5343.4201 0.0000 0.0000 0.0000 -54098.9156 0.0000 -54098.9156 -54098.9156 0.0000 4034.7084 4916.9249 369451.9076 4034.7084 4916.9249 PRESSURE: 66 37097.6 -10959.3 9579.8 -10959.3 20570.5 2049.7 9579.8 2049.7 14192.3 GPRESSURE: 66 87985.6 -24839.8 15546.1 -42078.1 28325 -2383.98 20200.3 -481.354 18016.4 ENERGY: 66 5537.6584 10290.4054 6804.9506 81.4173 -82085.8814 31733.8509 0.0000 0.0000 0.0000 -27637.5988 0.0000 -27637.5988 -27637.5988 0.0000 23953.4722 44775.6733 369451.9076 23953.4722 44775.6733 LINE MINIMIZER BRACKET: DX 0.000292262 0.000584525 DU -559.92 26461.3 DUDX -4.76857e+06 961347 2.55036e+08 PRESSURE: 67 3575.35 134.315 -473.9 134.315 3610.34 232.82 -473.9 232.82 4575.24 GPRESSURE: 67 4363.13 151.068 -339.604 -353.525 4341.22 109.707 -214.09 190.356 5808.18 ENERGY: 67 5395.0463 10077.3966 6814.6800 64.2898 -81711.5363 5236.3146 0.0000 0.0000 0.0000 -54123.8090 0.0000 -54123.8090 -54123.8090 0.0000 3920.3063 4837.5097 369451.9076 3920.3063 4837.5097 LINE MINIMIZER BRACKET: DX 0.000243435 4.88269e-05 DU -584.814 24.8934 DUDX -4.76857e+06 73490.7 961347 PRESSURE: 68 3561.68 142.025 -484.957 142.025 3510.58 216.933 -484.957 216.933 4546.66 GPRESSURE: 68 4368.36 167.791 -357.658 -272.948 4254.43 92.5009 -236.885 177.751 5814.77 ENERGY: 68 5422.5899 10077.7926 6814.9455 64.2164 -81696.9223 5197.9875 0.0000 0.0000 0.0000 -54119.3904 0.0000 -54119.3904 -54119.3904 0.0000 3872.9740 4812.5201 369451.9076 3872.9740 4812.5201 LINE MINIMIZER BRACKET: DX 2.43435e-05 4.88269e-05 DU -4.41865 24.8934 DUDX -440946 73490.7 961347 PRESSURE: 69 3573.1 135.551 -475.513 135.551 3595.35 230.422 -475.513 230.422 4570.92 GPRESSURE: 69 4363.18 153.711 -342.339 -341.306 4327.91 107.168 -217.205 188.493 5808.99 ENERGY: 69 5398.9395 10077.3485 6814.7056 64.2761 -81709.4328 5230.2193 0.0000 0.0000 0.0000 -54123.9437 0.0000 -54123.9437 -54123.9437 0.0000 3913.1206 4833.3577 369451.9076 3913.1206 4833.3577 LINE MINIMIZER BRACKET: DX 2.08357e-05 3.50785e-06 DU -4.55338 0.134728 DUDX -440946 1108.82 73490.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.86751e+07 TO 18675.1 PRESSURE: 70 3288.74 177.746 -536.944 177.746 2643.77 109.356 -536.944 109.356 4329.1 GPRESSURE: 70 3525.11 171.333 -453.059 231.708 2458.54 -32.9985 -390.715 27.9491 4726.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 4738.9141 9900.9056 6802.9594 58.4439 -81856.7115 4073.3689 0.0000 0.0000 0.0000 -56282.1195 0.0000 -56282.1195 -56282.1195 0.0000 3420.5356 3569.9496 369451.9076 3420.5356 3569.9496 PRESSURE: 71 3171.1 118.304 -480.126 118.304 2482.03 55.1666 -480.126 55.1666 4569.28 GPRESSURE: 71 2965.25 149.908 -380.887 87.3159 1740.54 -116.77 -315.155 17.3675 4454.53 ENERGY: 71 4486.0867 9857.3497 6795.1655 55.3030 -82001.1106 3752.5862 0.0000 0.0000 0.0000 -57054.6195 0.0000 -57054.6195 -57054.6195 0.0000 3407.4688 3053.4393 369451.9076 3407.4688 3053.4393 PRESSURE: 72 4080.46 -439.615 -130.42 -439.615 3553.98 -719.619 -130.42 -719.619 7013.11 GPRESSURE: 72 3672.27 208.087 486.164 -1690.01 2039.43 -2196.6 -21.3415 -800.718 8009.33 ENERGY: 72 5335.3139 10211.5559 6787.6061 56.2856 -82282.6076 5719.1111 0.0000 0.0000 0.0000 -54172.7350 0.0000 -54172.7350 -54172.7350 0.0000 4882.5182 4573.6780 369451.9076 4882.5182 4573.6780 LINE MINIMIZER BRACKET: DX 0.000220755 0.000441511 DU -772.5 2881.88 DUDX -5.97356e+06 -946001 1.86153e+07 PRESSURE: 73 3165.72 95.5553 -450.117 95.5553 2465.74 27.0722 -450.117 27.0722 4674.54 GPRESSURE: 73 2890.61 143.764 -333.813 38.5159 1624.13 -162.565 -271.051 7.88981 4510.38 ENERGY: 73 4489.5649 9866.1302 6793.7644 54.9795 -82029.7482 3753.6654 0.0000 0.0000 0.0000 -57071.6438 0.0000 -57071.6438 -57071.6438 0.0000 3435.3336 3008.3766 369451.9076 3435.3336 3008.3766 LINE MINIMIZER BRACKET: DX 4.41511e-05 0.00039736 DU -17.0243 2898.91 DUDX -946001 190342 1.86153e+07 PRESSURE: 74 3165.85 99.7021 -455.64 99.7021 2468.01 32.3693 -455.64 32.3693 4655.53 GPRESSURE: 74 2901.66 144.876 -342.705 47.3402 1642.78 -153.744 -279.251 9.80557 4497.85 ENERGY: 74 4487.7239 9864.2780 6793.9890 55.0262 -82025.0314 3751.6892 0.0000 0.0000 0.0000 -57072.3251 0.0000 -57072.3251 -57072.3251 0.0000 3429.7956 3014.0950 369451.9076 3429.7956 3014.0950 LINE MINIMIZER BRACKET: DX 3.68552e-05 7.29581e-06 DU -17.7055 0.681254 DUDX -946001 -2830.6 190342 LINE MINIMIZER REDUCING GRADIENT FROM 1.16339e+07 TO 11633.9 PRESSURE: 75 2789.32 127.639 -627.815 127.639 2088.4 154.299 -627.815 154.299 3992.89 GPRESSURE: 75 2380.94 162.043 -620.257 56.3744 1187.73 23.0486 -639.845 46.8091 3500.19 ENERGY: 75 4033.7825 9593.1522 6783.3281 52.7071 -82354.4316 3276.8975 0.0000 0.0000 0.0000 -58614.5642 0.0000 -58614.5642 -58614.5642 0.0000 2956.8705 2356.2841 369451.9076 2956.8705 2356.2841 PRESSURE: 76 2579.72 121.476 -726.459 121.476 1762.66 149.935 -726.459 149.935 3804.15 GPRESSURE: 76 2305.85 199.045 -822.291 -30.2106 898.898 -18.0467 -904.497 -127.983 3357.23 ENERGY: 76 3935.8020 9447.6588 6780.5572 57.5629 -82681.6882 3280.5033 0.0000 0.0000 0.0000 -59179.6040 0.0000 -59179.6040 -59179.6040 0.0000 2715.5064 2187.3258 369451.9076 2715.5064 2187.3258 PRESSURE: 77 5475.9 493.409 -4586.9 493.409 1852.59 -1465.48 -4586.9 -1465.48 10222 GPRESSURE: 77 10391.7 5929.23 -11188.2 410.464 3262.03 -3428.8 -10040.2 -10363.2 19170.3 ENERGY: 77 4709.9638 9565.5935 6781.4347 81.2432 -83330.1255 8595.7713 0.0000 0.0000 0.0000 -53596.1190 0.0000 -53596.1190 -53596.1190 0.0000 5850.1713 10941.3383 369451.9076 5850.1713 10941.3383 LINE MINIMIZER BRACKET: DX 0.000236489 0.000472979 DU -565.04 5583.48 DUDX -4.22743e+06 -383306 4.6141e+07 PRESSURE: 78 2563.69 122.332 -768.19 122.332 1709.35 129.702 -768.19 129.702 3817.62 GPRESSURE: 78 2357.14 230.034 -910.824 -50.5025 880.478 -60.2878 -1005.55 -224.791 3435.78 ENERGY: 78 3956.8348 9434.3358 6780.6549 59.2373 -82746.8838 3341.0472 0.0000 0.0000 0.0000 -59174.7737 0.0000 -59174.7737 -59174.7737 0.0000 2696.8865 2224.4661 369451.9076 2696.8865 2224.4661 LINE MINIMIZER BRACKET: DX 0.000236489 4.72979e-05 DU -565.04 4.83025 DUDX -4.22743e+06 -383306 610957 PRESSURE: 79 2571.78 121.655 -741.374 121.655 1740.9 143.175 -741.374 143.175 3806.13 GPRESSURE: 79 2322.23 209.497 -853.808 -38.1766 889.331 -32.5375 -941.022 -162.022 3381.29 ENERGY: 79 3942.5390 9441.7507 6780.5742 58.1996 -82707.4398 3301.0937 0.0000 0.0000 0.0000 -59183.2825 0.0000 -59183.2825 -59183.2825 0.0000 2706.2686 2197.6186 369451.9076 2706.2686 2197.6186 LDB: ============= START OF LOAD BALANCING ============== 3.21662 LDB: Largest compute 1354 load 0.023109 is 11.1% of average load 0.208229 LDB: Average compute 0.005775 is 2.8% of average load 0.208229 LDB: TIME 3.21901 LOAD: AVG 0.208229 MAX 0.231115 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3347.46 MB LDB: TIME 3.22056 LOAD: AVG 0.208229 MAX 0.231115 PROXIES: TOTAL 1262 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3347.46 MB LDB: TIME 3.23117 LOAD: AVG 0.208229 MAX 0.218377 PROXIES: TOTAL 1264 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3347.46 MB LDB: ============== END OF LOAD BALANCING =============== 3.23351 LDB: =============== DONE WITH MIGRATION ================ 3.23652 LINE MINIMIZER BRACKET: DX 1.86737e-05 2.86242e-05 DU -3.67851 8.50877 DUDX -383306 -7524.91 610957 LINE MINIMIZER REDUCING GRADIENT FROM 1.11697e+07 TO 11169.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 80 1959.82 63.5314 -700.802 63.5314 1040.48 159.264 -700.802 159.264 2899.34 GPRESSURE: 80 1855.76 167.873 -735.372 -61.2808 508.789 6.11133 -734.789 53.9503 2501.79 Info: Benchmark time: 128 CPUs 0.0121618 s/step 0.140761 days/ns 3353.46 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 3712.8355 9217.9114 6770.8988 59.8431 -83169.3712 2949.7058 0.0000 0.0000 0.0000 -60458.1765 0.0000 -60458.1765 -60458.1765 0.0000 1966.5470 1622.1116 369451.9076 1966.5470 1622.1116 PRESSURE: 81 1368.56 27.9749 -716.027 27.9749 315.679 150.917 -716.027 150.917 2192.32 GPRESSURE: 81 1547.26 204.069 -714.058 -37.6498 206.528 9.48291 -672.614 136.237 2037.74 ENERGY: 81 3681.2407 9132.6769 6763.9019 62.8282 -83629.2896 2827.5085 0.0000 0.0000 0.0000 -61161.1334 0.0000 -61161.1334 -61161.1334 0.0000 1292.1854 1263.8400 369451.9076 1292.1854 1263.8400 PRESSURE: 82 312.175 -11.1252 -743.533 -11.1252 -1143.92 148.101 -743.533 148.101 1124.15 GPRESSURE: 82 1403.19 421.182 -622.146 18.1365 -26.8301 20.3774 -477.799 308.5 1868.59 ENERGY: 82 4251.3824 9386.9420 6758.7994 72.5311 -84542.6905 3218.8135 0.0000 0.0000 0.0000 -60854.2221 0.0000 -60854.2221 -60854.2221 0.0000 97.4680 1081.6500 369451.9076 97.4680 1081.6500 LINE MINIMIZER BRACKET: DX 0.000197002 0.000394004 DU -702.957 306.911 DUDX -4.91117e+06 -2.22627e+06 4.1975e+06 PRESSURE: 83 945.175 7.07586 -730.321 7.07586 -235.388 147.887 -730.321 147.887 1728.87 GPRESSURE: 83 1406.27 256.762 -697.206 -17.6024 35.3979 16.0851 -627.775 191.494 1839.75 ENERGY: 83 3790.0503 9161.1411 6760.7195 65.8538 -83968.5714 2856.2197 0.0000 0.0000 0.0000 -61334.5870 0.0000 -61334.5870 -61334.5870 0.0000 812.8841 1093.8041 369451.9076 812.8841 1093.8041 LINE MINIMIZER BRACKET: DX 0.000145939 0.000248065 DU -173.454 480.365 DUDX -2.22627e+06 -116897 4.1975e+06 PRESSURE: 84 875.661 3.98075 -732.655 3.98075 -329.188 147.658 -732.655 147.658 1656.15 GPRESSURE: 84 1391.05 268.334 -693.109 -14.3382 13.2206 17.2718 -618.422 201.368 1819.52 ENERGY: 84 3820.1590 9173.7402 6760.3438 66.4352 -84026.1336 2872.6775 0.0000 0.0000 0.0000 -61332.7779 0.0000 -61332.7779 -61332.7779 0.0000 734.2074 1074.5957 369451.9076 734.2074 1074.5957 LINE MINIMIZER BRACKET: DX 0.000145939 2.48065e-05 DU -173.454 1.80909 DUDX -2.22627e+06 -116897 264817 PRESSURE: 85 923.693 6.1066 -731.06 6.1066 -264.297 147.798 -731.06 147.798 1706.26 GPRESSURE: 85 1401.3 260.233 -696.009 -16.5926 28.2976 16.4441 -624.986 194.498 1833.07 ENERGY: 85 3798.9546 9164.7810 6760.5989 66.0308 -83986.2924 2860.8960 0.0000 0.0000 0.0000 -61335.0311 0.0000 -61335.0311 -61335.0311 0.0000 788.5529 1087.5568 369451.9076 788.5529 1087.5568 LINE MINIMIZER BRACKET: DX 7.63809e-06 1.71684e-05 DU -0.444117 2.2532 DUDX -116897 -240.51 264817 LINE MINIMIZER REDUCING GRADIENT FROM 1.03592e+07 TO 10359.2 PRESSURE: 86 -128.587 15.6587 -709.082 15.6587 -1136.06 88.0291 -709.082 88.0291 756.366 GPRESSURE: 86 451.846 135.701 -697.825 71.777 -448.636 9.45574 -686.558 160.95 1062.46 ENERGY: 86 3796.1995 9119.2160 6754.7634 64.7935 -84423.0327 2287.2910 0.0000 0.0000 0.0000 -62400.7693 0.0000 -62400.7693 -62400.7693 0.0000 -169.4283 355.2245 369451.9076 -169.4283 355.2245 PRESSURE: 87 -878.84 -33.4195 -735.881 -33.4195 -1936.03 27.0619 -735.881 27.0619 8.47284 GPRESSURE: 87 2.87535 54.2854 -707.79 34.7558 -786.599 -2.5403 -737.871 146.252 633 ENERGY: 87 3968.3809 9186.3659 6751.8079 64.6603 -84858.4019 2092.8322 0.0000 0.0000 0.0000 -62794.3547 0.0000 -62794.3547 -62794.3547 0.0000 -935.4639 -50.2411 369451.9076 -935.4639 -50.2411 PRESSURE: 88 -1961.18 46.9503 -1083.24 46.9503 -3384.96 -302.564 -1083.24 -302.564 -858.966 GPRESSURE: 88 -42.5008 -363.53 -790.107 224.611 -1189.45 15.1757 -1256.93 306.565 315.559 ENERGY: 88 4897.6496 9625.8693 6752.4551 67.4453 -85725.1393 2614.9129 0.0000 0.0000 0.0000 -61766.8070 0.0000 -61766.8070 -61766.8070 0.0000 -2068.3707 -305.4625 369451.9076 -2068.3707 -305.4625 LINE MINIMIZER BRACKET: DX 0.000180154 0.000360307 DU -393.585 1027.55 DUDX -3.7165e+06 -735152 8.03774e+06 PRESSURE: 89 -1022.38 -42.2069 -745.963 -42.2069 -2098.32 11.8164 -745.963 11.8164 -129.028 GPRESSURE: 89 -66.3413 34.7865 -713.404 26.3983 -842.801 -5.986 -750.478 145.699 568.685 ENERGY: 89 4026.5114 9213.3140 6751.5101 64.7631 -84947.4788 2080.8106 0.0000 0.0000 0.0000 -62810.5696 0.0000 -62810.5696 -62810.5696 0.0000 -1083.2432 -113.4858 369451.9076 -1083.2432 -113.4858 LINE MINIMIZER BRACKET: DX 3.69222e-05 0.000323385 DU -16.2149 1043.76 DUDX -735152 -140904 8.03774e+06 PRESSURE: 90 -1145.46 -48.9417 -756.786 -48.9417 -2240.05 -2.85075 -756.786 -2.85075 -244.528 GPRESSURE: 90 -120.777 15.9491 -719.619 19.9957 -888.718 -9.25289 -763.656 146.376 518.238 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 4084.0597 9240.4634 6751.3265 64.8884 -85025.4687 2078.2242 0.0000 0.0000 0.0000 -62806.5064 0.0000 -62806.5064 -62806.5064 0.0000 -1210.0120 -163.7523 369451.9076 -1210.0120 -163.7523 LINE MINIMIZER BRACKET: DX 3.69222e-05 3.23385e-05 DU -16.2149 4.06315 DUDX -735152 -140904 396395 PRESSURE: 91 -1055.18 -44.0925 -748.62 -44.0925 -2135.83 8.06599 -748.62 8.06599 -160.029 GPRESSURE: 91 -81.3359 29.9788 -714.922 24.5941 -855.235 -6.83504 -753.728 145.755 554.818 ENERGY: 91 4041.1154 9220.1702 6751.4547 64.7930 -84968.1018 2079.3838 0.0000 0.0000 0.0000 -62811.1846 0.0000 -62811.1846 -62811.1846 0.0000 -1117.0150 -127.2507 369451.9076 -1117.0150 -127.2507 LINE MINIMIZER BRACKET: DX 8.54748e-06 2.3791e-05 DU -0.615029 4.67818 DUDX -140904 -768.993 396395 LINE MINIMIZER REDUCING GRADIENT FROM 5.63777e+06 TO 5637.77 PRESSURE: 92 -1147.1 -61.0936 -727.457 -61.0936 -2241.69 -18.5963 -727.457 -18.5963 -307.53 GPRESSURE: 92 -222.635 -51.1224 -639.885 -15.0884 -1122.94 39.9517 -745.839 174.595 316.18 ENERGY: 92 3828.9784 9067.2798 6746.2620 61.3424 -85167.9838 1890.1240 0.0000 0.0000 0.0000 -63573.9971 0.0000 -63573.9971 -63573.9971 0.0000 -1232.1071 -343.1319 369451.9076 -1232.1071 -343.1319 PRESSURE: 93 -1206.62 -45.5189 -745.533 -45.5189 -2305.19 -68.6003 -745.533 -68.6003 -421.965 GPRESSURE: 93 -233.727 -127.406 -577.227 20.3992 -1284.4 84.9368 -799.069 207.653 128.685 ENERGY: 93 3754.7339 8982.3323 6742.6761 58.6073 -85367.1827 1831.4368 0.0000 0.0000 0.0000 -63997.3963 0.0000 -63997.3963 -63997.3963 0.0000 -1311.2574 -463.1478 369451.9076 -1311.2574 -463.1478 PRESSURE: 94 -1129.71 165.132 -897.114 165.132 -2260.73 -234.696 -897.114 -234.696 -642.462 GPRESSURE: 94 320.451 -339.16 -336.543 482.035 -1482.33 369.428 -1084.36 305.533 -203.514 ENERGY: 94 4011.4827 9011.8724 6739.7721 55.2458 -85763.8354 2129.1215 0.0000 0.0000 0.0000 -63816.3410 0.0000 -63816.3410 -63816.3410 0.0000 -1344.3001 -455.1296 369451.9076 -1344.3001 -455.1296 LINE MINIMIZER BRACKET: DX 0.00021016 0.00042032 DU -423.399 181.055 DUDX -2.81222e+06 -1.21559e+06 2.08641e+06 PRESSURE: 95 -1216.69 -1.79899 -787.668 -1.79899 -2323.93 -123.049 -787.668 -123.049 -496.195 GPRESSURE: 95 -133.139 -192.698 -518.747 116.815 -1371.72 143.105 -885.286 239.875 2.27826 ENERGY: 95 3787.1389 8962.5997 6740.9857 57.0415 -85513.8724 1873.2963 0.0000 0.0000 0.0000 -64092.8103 0.0000 -64092.8103 -64092.8103 0.0000 -1345.6056 -500.8594 369451.9076 -1345.6056 -500.8594 LINE MINIMIZER BRACKET: DX 0.000155173 0.000265147 DU -95.414 276.469 DUDX -1.21559e+06 -8645.74 2.08641e+06 PRESSURE: 96 -1214.45 9.32484 -797.149 9.32484 -2323.77 -133.734 -797.149 -133.734 -508.92 GPRESSURE: 96 -104.674 -205.226 -506.111 141.157 -1384.91 157.154 -903.652 246.102 -19.1101 ENERGY: 96 3800.0218 8962.8403 6740.7731 56.8122 -85538.9073 1888.2006 0.0000 0.0000 0.0000 -64090.2593 0.0000 -64090.2593 -64090.2593 0.0000 -1349.0437 -502.8993 369451.9076 -1349.0437 -502.8993 LINE MINIMIZER BRACKET: DX 0.000155173 2.65147e-05 DU -95.414 2.55098 DUDX -1.21559e+06 -8645.74 201009 PRESSURE: 97 -1216.51 -0.746788 -788.59 -0.746788 -2323.96 -124.103 -788.59 -124.103 -497.454 GPRESSURE: 97 -130.432 -193.939 -517.527 119.129 -1373.05 144.443 -887.082 240.487 0.144698 ENERGY: 97 3788.3311 8962.5765 6740.9635 57.0181 -85516.3666 1874.6820 0.0000 0.0000 0.0000 -64092.7954 0.0000 -64092.7954 -64092.7954 0.0000 -1345.9731 -501.1129 369451.9076 -1345.9731 -501.1129 LINE MINIMIZER BRACKET: DX 0.000155173 2.65147e-06 DU -95.414 0.0148804 DUDX -1.21559e+06 -8645.74 12283.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.01074e+07 TO 10107.4 PRESSURE: 98 -1146.72 -75.7845 -615.458 -75.7845 -2259.54 7.90607 -615.458 7.90607 -585.174 GPRESSURE: 98 -346.232 -31.537 -652.615 -100.669 -1301.09 76.844 -563.802 163.565 36.3512 ENERGY: 98 3692.6083 8798.0868 6735.7819 53.3764 -85676.9046 1703.3031 0.0000 0.0000 0.0000 -64693.7482 0.0000 -64693.7482 -64693.7482 0.0000 -1330.4797 -536.9891 369451.9076 -1330.4797 -536.9891 PRESSURE: 99 -464.899 40.405 -520.448 40.405 -2128.46 52.2418 -520.448 52.2418 -562.84 GPRESSURE: 99 239.321 460.124 -1006.12 -10.5191 -1182.81 29.9681 -471.555 220.204 10.9216 ENERGY: 99 3771.9416 8738.4009 6732.3397 50.9064 -85835.8564 2001.3964 0.0000 0.0000 0.0000 -64540.8714 0.0000 -64540.8714 -64540.8714 0.0000 -1052.0649 -310.8561 369451.9076 -1052.0649 -310.8561 LINE MINIMIZER BRACKET: DX 0.00015466 0.00015466 DU -600.953 152.877 DUDX -1.01074e+07 -1.39498e+06 4.25983e+06 PRESSURE: 100 -1036.88 -56.049 -599.836 -56.049 -2220.47 18.1839 -599.836 18.1839 -578.572 GPRESSURE: 100 -268.791 32.6359 -699.133 -89.2738 -1283.74 71.7749 -546.26 167.984 30.1173 Info: Benchmark time: 128 CPUs 0.0116984 s/step 0.135399 days/ns 3359.46 MB memory TIMING: 100 CPU: 1.50161, 0.0132373/step Wall: 1.50161, 0.0132373/step, 0.0143404 hours remaining, 3359.457031 MB of memory 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 3696.8373 8770.1427 6734.6068 52.5313 -85723.5364 1738.5606 0.0000 0.0000 0.0000 -64730.8578 0.0000 -64730.8578 -64730.8578 0.0000 -1278.6386 -507.4699 369451.9076 -1278.6386 -507.4699 LINE MINIMIZER BRACKET: DX 4.52595e-05 0.0001094 DU -37.1096 189.986 DUDX -1.39498e+06 -216916 4.25983e+06 PRESSURE: 101 -1003.2 -49.9126 -595.43 -49.9126 -2211.13 20.815 -595.43 20.815 -577.15 GPRESSURE: 101 -242.335 54.0887 -714.712 -85.0256 -1277.97 69.8789 -541.719 169.84 28.7728 ENERGY: 101 3700.1718 8764.7112 6734.3435 52.3421 -85734.8322 1751.7319 0.0000 0.0000 0.0000 -64731.5317 0.0000 -64731.5317 -64731.5317 0.0000 -1263.8269 -497.1788 369451.9076 -1263.8269 -497.1788 LINE MINIMIZER BRACKET: DX 1.094e-05 9.84603e-05 DU -0.673915 190.66 DUDX -216916 101890 4.25983e+06 PRESSURE: 102 -1014.08 -51.8874 -596.835 -51.8874 -2214.02 19.9872 -596.835 19.9872 -577.588 GPRESSURE: 102 -250.988 47.0961 -709.626 -86.4149 -1279.83 70.509 -543.153 169.224 29.1863 ENERGY: 102 3699.0351 8766.3490 6734.4247 52.4004 -85731.3178 1747.4069 0.0000 0.0000 0.0000 -64731.7017 0.0000 -64731.7017 -64731.7017 0.0000 -1268.5634 -500.5439 369451.9076 -1268.5634 -500.5439 LINE MINIMIZER BRACKET: DX 7.53103e-06 3.409e-06 DU -0.843978 0.170063 DUDX -216916 681.479 101890 LINE MINIMIZER REDUCING GRADIENT FROM 5.56271e+06 TO 5562.71 PRESSURE: 103 -968.729 -61.2346 -559.536 -61.2346 -2066.08 29.108 -559.536 29.108 -486.725 GPRESSURE: 103 -334.334 -1.12326 -606.794 -105.702 -1315.28 77.2535 -505.284 159.888 -12.257 ENERGY: 103 3587.8068 8651.6359 6730.7026 50.5011 -85762.2631 1633.8742 0.0000 0.0000 0.0000 -65107.7425 0.0000 -65107.7425 -65107.7425 0.0000 -1173.8433 -553.9581 369451.9076 -1173.8433 -553.9581 PRESSURE: 104 -887.494 -66.1298 -528.022 -66.1298 -1920.52 39.2884 -528.022 39.2884 -399.446 GPRESSURE: 104 -376.679 -21.1466 -523.882 -121.833 -1333.33 76.7423 -473.295 149.4 -47.5045 ENERGY: 104 3511.4517 8552.4194 6727.3331 48.8898 -85793.1978 1554.3967 0.0000 0.0000 0.0000 -65398.7071 0.0000 -65398.7071 -65398.7071 0.0000 -1069.1525 -585.8385 369451.9076 -1069.1525 -585.8385 PRESSURE: 105 -656.327 -83.4037 -476.157 -83.4037 -1642.22 63.1161 -476.157 63.1161 -238.914 GPRESSURE: 105 -357.514 -16.9463 -363.54 -163.603 -1337.35 56.9555 -421.946 126.139 -107.067 ENERGY: 105 3465.5260 8400.1001 6721.8945 46.6487 -85854.5714 1476.0913 0.0000 0.0000 0.0000 -65744.3107 0.0000 -65744.3107 -65744.3107 0.0000 -845.8211 -600.6441 369451.9076 -845.8211 -600.6441 PRESSURE: 106 238.085 -243.897 -416.555 -243.897 -1142.13 118.713 -416.555 118.713 8.6199 GPRESSURE: 106 407.892 240.162 370.977 -392.35 -1287.03 -112.745 -376.204 63.6346 -215.554 ENERGY: 106 3808.8487 8281.5359 6717.2872 47.7709 -85975.8806 1703.5295 0.0000 0.0000 0.0000 -65416.9085 0.0000 -65416.9085 -65416.9085 0.0000 -298.4739 -364.8959 369451.9076 -298.4739 -364.8959 LINE MINIMIZER BRACKET: DX 0.000194832 0.000389665 DU -345.604 327.402 DUDX -2.57334e+06 -973581 2.96532e+06 PRESSURE: 107 -494.29 -104.792 -453.987 -104.792 -1500.86 77.5225 -453.987 77.5225 -162.038 GPRESSURE: 107 -279.98 5.66298 -253.065 -199.736 -1328.4 33.2935 -401.425 111.85 -136.237 ENERGY: 107 3500.4778 8343.7027 6719.7862 46.0843 -85887.2990 1477.5644 0.0000 0.0000 0.0000 -65799.6836 0.0000 -65799.6836 -65799.6836 0.0000 -719.0632 -581.5395 369451.9076 -719.0632 -581.5395 LINE MINIMIZER BRACKET: DX 0.000104579 0.000285086 DU -55.3728 382.775 DUDX -973581 -75532.7 2.96532e+06 PRESSURE: 108 -443.73 -112.86 -448.692 -112.86 -1463.26 81.6036 -448.692 81.6036 -142.271 GPRESSURE: 108 -247.708 15.1571 -216.615 -212.145 -1325.06 24.7165 -396.809 107.666 -144.047 ENERGY: 108 3517.2835 8331.4203 6719.3155 46.0219 -85896.1552 1483.9685 0.0000 0.0000 0.0000 -65798.1455 0.0000 -65798.1455 -65798.1455 0.0000 -683.0886 -572.2729 369451.9076 -683.0886 -572.2729 LINE MINIMIZER BRACKET: DX 0.000104579 2.85086e-05 DU -55.3728 1.53807 DUDX -973581 -75532.7 181629 PRESSURE: 109 -479.849 -107.028 -452.397 -107.028 -1489.89 78.7223 -452.397 78.7223 -156.23 GPRESSURE: 109 -271.105 8.26387 -242.768 -203.221 -1327.49 30.9122 -400.023 110.659 -138.53 ENERGY: 109 3505.0570 8339.9830 6719.6442 46.0617 -85889.8915 1479.1464 0.0000 0.0000 0.0000 -65799.9992 0.0000 -65799.9992 -65799.9992 0.0000 -708.6550 -579.0425 369451.9076 -708.6550 -579.0425 LINE MINIMIZER BRACKET: DX 8.31505e-06 2.01935e-05 DU -0.315628 1.8537 DUDX -75532.7 -1198.98 181629 LINE MINIMIZER REDUCING GRADIENT FROM 5.68522e+06 TO 5685.22 PRESSURE: 110 -415.449 -74.5551 -409.156 -74.5551 -1327.79 97.8886 -409.156 97.8886 -77.7377 GPRESSURE: 110 -456.195 -22.172 -294.849 -185.235 -1317.99 111.189 -364.497 137.119 -196.983 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 3450.7750 8164.8162 6714.3042 45.3181 -85976.2295 1339.7955 0.0000 0.0000 0.0000 -66261.2205 0.0000 -66261.2205 -66261.2205 0.0000 -606.9919 -657.0571 369451.9076 -606.9919 -657.0571 PRESSURE: 111 -309.685 -75.9908 -410.41 -75.9908 -1162.56 136.148 -410.41 136.148 -11.0243 GPRESSURE: 111 -499.784 -82.3383 -421.075 -233.055 -1278.28 218.64 -402.003 191.397 -215.095 ENERGY: 111 3480.5360 8046.2152 6710.5314 45.7696 -86062.3277 1284.4859 0.0000 0.0000 0.0000 -66494.7897 0.0000 -66494.7897 -66494.7897 0.0000 -494.4231 -664.3851 369451.9076 -494.4231 -664.3851 PRESSURE: 112 417.409 -438.491 -731.496 -438.491 -632.093 409.318 -731.496 409.318 198.235 GPRESSURE: 112 823.499 -608.37 -1709.06 -1194.8 -855.058 1116.96 -1184.38 554.509 315.279 ENERGY: 112 3795.2640 7979.9412 6707.7444 50.3672 -86232.8003 1730.7030 0.0000 0.0000 0.0000 -65968.7805 0.0000 -65968.7805 -65968.7805 0.0000 -5.4833 94.5733 369451.9076 -5.4833 94.5733 LINE MINIMIZER BRACKET: DX 0.000161727 0.000323455 DU -233.569 526.009 DUDX -2.16664e+06 -678239 5.18033e+06 PRESSURE: 113 -264.135 -87.2592 -421.92 -87.2592 -1110.59 153.399 -421.92 153.399 8.16138 GPRESSURE: 113 -470.625 -110.952 -485.713 -269.827 -1256.32 266.372 -433.842 215.758 -204.93 ENERGY: 113 3505.3786 8022.1610 6709.7141 46.1345 -86087.5337 1288.9722 0.0000 0.0000 0.0000 -66515.1734 0.0000 -66515.1734 -66515.1734 0.0000 -455.5221 -643.9599 369451.9076 -455.5221 -643.9599 LINE MINIMIZER BRACKET: DX 4.7599e-05 0.000275856 DU -20.3837 546.393 DUDX -678239 -170666 5.18033e+06 PRESSURE: 114 -232.972 -97.1502 -431.718 -97.1502 -1078.87 165.278 -431.718 165.278 19.6986 GPRESSURE: 114 -440.688 -131.214 -532.499 -298.714 -1240.27 300.043 -458.703 232.401 -193.812 ENERGY: 114 3523.1416 8010.4884 6709.3007 46.3947 -86102.1025 1297.2868 0.0000 0.0000 0.0000 -66515.4904 0.0000 -66515.4904 -66515.4904 0.0000 -430.7135 -624.9233 369451.9076 -430.7135 -624.9233 LINE MINIMIZER BRACKET: DX 2.75856e-05 0.00024827 DU -0.317089 546.71 DUDX -170666 149067 5.18033e+06 PRESSURE: 115 -247.947 -92.1972 -426.826 -92.1972 -1093.78 159.572 -426.826 159.572 14.2679 GPRESSURE: 115 -455.943 -121.405 -509.772 -284.495 -1248.08 283.775 -446.472 224.421 -199.538 ENERGY: 115 3514.5883 8015.6997 6709.4871 46.2694 -86095.3567 1292.8559 0.0000 0.0000 0.0000 -66516.4563 0.0000 -66516.4563 -66516.4563 0.0000 -442.4881 -634.5199 369451.9076 -442.4881 -634.5199 LINE MINIMIZER BRACKET: DX 1.47802e-05 1.28054e-05 DU -1.28296 0.965867 DUDX -170666 -2073.09 149067 LINE MINIMIZER REDUCING GRADIENT FROM 5.21431e+06 TO 5214.31 PRESSURE: 116 -302.753 -39.072 -405.974 -39.072 -1166.67 146.329 -405.974 146.329 -115.431 GPRESSURE: 116 -669.712 -44.0281 -322.048 -158.736 -1340.04 166.732 -388.506 200.573 -365.917 ENERGY: 116 3468.5565 7897.3979 6704.1849 46.9608 -86241.9314 1187.3297 0.0000 0.0000 0.0000 -66937.5018 0.0000 -66937.5018 -66937.5018 0.0000 -528.2860 -791.8880 369451.9076 -528.2860 -791.8880 PRESSURE: 117 -278.063 -41.7779 -401.199 -41.7779 -1208.29 143.013 -401.199 143.013 -235.198 GPRESSURE: 117 -712.072 -43.4918 -171.119 -120.553 -1317.03 101.086 -382.902 164.008 -432.681 ENERGY: 117 3484.7917 7833.1308 6700.5377 48.4436 -86388.2182 1198.0549 0.0000 0.0000 0.0000 -67123.2595 0.0000 -67123.2595 -67123.2595 0.0000 -573.8496 -820.5952 369451.9076 -573.8496 -820.5952 PRESSURE: 118 210.481 -262.105 -281.636 -262.105 -1110.95 54.4506 -281.636 54.4506 -400.585 GPRESSURE: 118 -239.11 -575.373 575.424 -201.071 -513.413 -163.561 -342.124 -324.642 -232.058 ENERGY: 118 3712.6654 7858.5095 6698.3341 53.7829 -86679.8428 1715.1109 0.0000 0.0000 0.0000 -66641.4400 0.0000 -66641.4400 -66641.4400 0.0000 -433.6852 -328.1937 369451.9076 -433.6852 -328.1937 LINE MINIMIZER BRACKET: DX 0.000154704 0.000309408 DU -185.758 481.819 DUDX -1.95057e+06 -431746 4.20387e+06 PRESSURE: 119 -260.578 -49.0031 -398.927 -49.0031 -1213.17 141.076 -398.927 141.076 -260.126 GPRESSURE: 119 -702.382 -55.1572 -131.173 -118.221 -1292.37 86.5593 -382.96 148.102 -436.257 ENERGY: 119 3496.6654 7826.0533 6700.0873 48.8707 -86419.9971 1216.4488 0.0000 0.0000 0.0000 -67131.8715 0.0000 -67131.8715 -67131.8715 0.0000 -577.9569 -810.3358 369451.9076 -577.9569 -810.3358 LINE MINIMIZER BRACKET: DX 3.35816e-05 0.000275827 DU -8.61203 490.432 DUDX -431746 -75481.4 4.20387e+06 PRESSURE: 120 -241.929 -56.9453 -396.211 -56.9453 -1215.59 138.812 -396.211 138.812 -280.097 GPRESSURE: 120 -689.248 -69.3007 -94.8625 -117.018 -1264.74 74.1516 -382.866 131.545 -435.981 Info: Benchmark time: 128 CPUs 0.0115705 s/step 0.133917 days/ns 3359.46 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 3508.6867 7821.9855 6699.8162 49.2495 -86446.0386 1236.5251 0.0000 0.0000 0.0000 -67129.7756 0.0000 -67129.7756 -67129.7756 0.0000 -579.2043 -796.6567 369451.9076 -579.2043 -796.6567 LINE MINIMIZER BRACKET: DX 3.35816e-05 2.75827e-05 DU -8.61203 2.09596 DUDX -431746 -75481.4 229147 PRESSURE: 121 -256.319 -50.8172 -398.354 -50.8172 -1213.94 140.568 -398.354 140.568 -265.151 GPRESSURE: 121 -699.562 -58.2783 -122.475 -117.894 -1286.18 83.5003 -382.964 144.3 -436.459 ENERGY: 121 3499.4685 7824.8936 6700.0131 48.9627 -86426.5005 1221.0162 0.0000 0.0000 0.0000 -67132.1464 0.0000 -67132.1464 -67132.1464 0.0000 -578.4687 -807.4006 369451.9076 -578.4687 -807.4006 LINE MINIMIZER BRACKET: DX 6.87259e-06 2.07101e-05 DU -0.27488 2.37084 DUDX -75481.4 -676.304 229147 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.52502e+06 TO 5525.02 PRESSURE: 122 -742.942 -60.5478 -682.499 -60.5478 -1544.35 209.503 -682.499 209.503 -542.367 GPRESSURE: 122 -592.912 -200.854 -985.81 -353.347 -1683.2 381.22 -851.939 350.789 -373.691 ENERGY: 122 3069.2429 7512.5218 6689.8533 46.4198 -86648.2371 1105.9076 0.0000 0.0000 0.0000 -68224.2918 0.0000 -68224.2918 -68224.2918 0.0000 -943.2198 -883.2684 369451.9076 -943.2198 -883.2684 PRESSURE: 123 471.076 -427.43 -2469.96 -427.43 -734.589 968.766 -2469.96 968.766 874.837 GPRESSURE: 123 3845.49 -1216.89 -4661.26 -3115.82 -1206.5 2551.03 -5938.15 1469.07 3503.15 ENERGY: 123 3162.4403 7432.4643 6682.0864 45.9371 -86870.2063 3174.3416 0.0000 0.0000 0.0000 -66372.9366 0.0000 -66372.9366 -66372.9366 0.0000 203.7748 2047.3814 369451.9076 203.7748 2047.3814 LINE MINIMIZER BRACKET: DX 0.000512 0.000512 DU -1092.15 1851.36 DUDX -5.52502e+06 -115567 9.02135e+06 PRESSURE: 124 -711.248 -89.2739 -748.017 -89.2739 -1544.18 233.01 -748.017 233.01 -536.961 GPRESSURE: 124 -430.037 -246.422 -1134.69 -452.511 -1678.85 455.294 -991.019 381.754 -280.013 ENERGY: 124 3054.3409 7494.2928 6688.9479 46.2817 -86670.4228 1168.8963 0.0000 0.0000 0.0000 -68217.6633 0.0000 -68217.6633 -68217.6633 0.0000 -930.7974 -796.3006 369451.9076 -930.7974 -796.3006 LINE MINIMIZER BRACKET: DX 0.000512 5.12e-05 DU -1092.15 6.62851 DUDX -5.52502e+06 -115567 385712 PRESSURE: 125 -736.74 -66.8203 -696.724 -66.8203 -1545.24 214.401 -696.724 214.401 -542.148 GPRESSURE: 125 -558.007 -210.813 -1018.2 -374.459 -1682.86 396.891 -881.494 357.326 -354.204 ENERGY: 125 3065.2514 7508.0093 6689.6377 46.3854 -86653.4770 1119.1706 0.0000 0.0000 0.0000 -68225.0227 0.0000 -68225.0227 -68225.0227 0.0000 -941.3760 -865.0252 369451.9076 -941.3760 -865.0252 LINE MINIMIZER BRACKET: DX 1.20741e-05 3.91259e-05 DU -0.73089 7.3594 DUDX -115567 -3042.11 385712 LINE MINIMIZER REDUCING GRADIENT FROM 1.07099e+07 TO 10709.9 PRESSURE: 126 -1263.1 25.0638 -517.815 25.0638 -1837.52 144.698 -517.815 144.698 -810.18 GPRESSURE: 126 -1308.57 -45.3743 -494.196 -72.8881 -1843.99 136.175 -483.628 240.623 -740.592 ENERGY: 126 2956.7323 7417.5304 6685.1489 45.7001 -86746.4559 799.7746 0.0000 0.0000 0.0000 -68841.5695 0.0000 -68841.5695 -68841.5695 0.0000 -1303.5999 -1297.7146 369451.9076 -1303.5999 -1297.7146 PRESSURE: 127 -1479.59 11.4142 -515.775 11.4142 -2025.96 144.467 -515.775 144.467 -984.621 GPRESSURE: 127 -1441.09 -44.5506 -459.921 -66.3909 -1908.99 109.928 -449.243 225.817 -833.271 ENERGY: 127 2953.6535 7361.7110 6681.3128 45.3669 -86839.4987 736.4369 0.0000 0.0000 0.0000 -69061.0177 0.0000 -69061.0177 -69061.0177 0.0000 -1496.7217 -1394.4497 369451.9076 -1496.7217 -1394.4497 PRESSURE: 128 -1870.58 -9.40586 -534.577 -9.40586 -2423.19 161.762 -534.577 161.762 -1316.54 GPRESSURE: 128 -1586.4 -87.2063 -489.926 -72.2566 -1966.96 95.1686 -440.262 264.731 -935.261 ENERGY: 128 3255.0490 7353.1911 6675.8224 45.7098 -87025.9583 725.0182 0.0000 0.0000 0.0000 -68971.1679 0.0000 -68971.1679 -68971.1679 0.0000 -1870.1037 -1496.2066 369451.9076 -1870.1037 -1496.2066 LINE MINIMIZER BRACKET: DX 0.000111884 0.000223768 DU -219.448 89.8498 DUDX -3.00152e+06 -1.08602e+06 1.85378e+06 PRESSURE: 129 -1620.65 1.04685 -524.056 1.04685 -2167.56 147.661 -524.056 147.661 -1108.8 GPRESSURE: 129 -1499.5 -55.0538 -465.417 -70.8893 -1942.64 100.265 -445.773 226.915 -879.264 ENERGY: 129 3018.7485 7341.9363 6678.9390 45.3390 -86907.5649 718.2187 0.0000 0.0000 0.0000 -69104.3834 0.0000 -69104.3834 -69104.3834 0.0000 -1632.3383 -1440.4693 369451.9076 -1632.3383 -1440.4693 LINE MINIMIZER BRACKET: DX 8.16836e-05 0.000142085 DU -43.3658 133.216 DUDX -1.08602e+06 13850.6 1.85378e+06 PRESSURE: 130 -1606.57 1.97312 -523.248 1.97312 -2153.14 147.265 -523.248 147.265 -1096.39 GPRESSURE: 130 -1494.11 -53.7736 -464.495 -70.427 -1939.78 101.071 -445.98 226.38 -875.065 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 3009.7484 7343.1040 6679.1597 45.3337 -86900.7602 719.3586 0.0000 0.0000 0.0000 -69104.0558 0.0000 -69104.0558 -69104.0558 0.0000 -1618.6998 -1436.3168 369451.9076 -1618.6998 -1436.3168 LINE MINIMIZER BRACKET: DX 8.16836e-06 0.000142085 DU -0.327585 133.216 DUDX -93476.3 13850.6 1.85378e+06 PRESSURE: 131 -1618.84 1.16251 -523.951 1.16251 -2165.71 147.609 -523.951 147.609 -1107.21 GPRESSURE: 131 -1498.81 -54.8884 -465.292 -70.832 -1942.28 100.366 -445.797 226.84 -878.725 ENERGY: 131 3017.5631 7342.0759 6678.9671 45.3382 -86906.6886 718.3568 0.0000 0.0000 0.0000 -69104.3875 0.0000 -69104.3875 -69104.3875 0.0000 -1630.5835 -1439.9383 369451.9076 -1630.5835 -1439.9383 LINE MINIMIZER BRACKET: DX 7.11991e-06 1.04844e-06 DU -0.331676 0.00409084 DUDX -93476.3 93.2391 13850.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.00494e+06 TO 2004.94 PRESSURE: 132 -1597.77 -8.862 -512.797 -8.862 -2142.93 144.429 -512.797 144.429 -1077.17 GPRESSURE: 132 -1529.44 -61.2172 -457.208 -71.004 -1967.7 114.404 -433.932 240.104 -892.671 ENERGY: 132 2888.0488 7198.2530 6674.4681 44.4526 -86927.4334 679.8612 0.0000 0.0000 0.0000 -69442.3496 0.0000 -69442.3496 -69442.3496 0.0000 -1605.9577 -1463.2695 369451.9076 -1605.9577 -1463.2695 PRESSURE: 133 -1583.57 -19.5787 -501.501 -19.5787 -2124.78 140.522 -501.501 140.522 -1052.14 GPRESSURE: 133 -1559.54 -68.0449 -449.579 -72.033 -1990.76 128.261 -422.883 253.27 -907.468 ENERGY: 133 2791.4502 7067.7944 6670.2395 43.6427 -86948.2463 646.7567 0.0000 0.0000 0.0000 -69728.3629 0.0000 -69728.3629 -69728.3629 0.0000 -1586.8292 -1485.9233 369451.9076 -1586.8292 -1485.9233 PRESSURE: 134 -1577.3 -43.0914 -478.406 -43.0914 -2103.4 130.335 -478.406 130.335 -1016.48 GPRESSURE: 134 -1618.68 -83.2964 -435.652 -76.2606 -2031.41 154.683 -403.104 278.869 -938.67 ENERGY: 134 2696.5239 6848.2483 6662.7456 42.2455 -86989.8374 595.4862 0.0000 0.0000 0.0000 -70144.5878 0.0000 -70144.5878 -70144.5878 0.0000 -1565.7289 -1529.5869 369451.9076 -1565.7289 -1529.5869 PRESSURE: 135 -1657.12 -98.422 -430.183 -98.422 -2123.17 95.7689 -430.183 95.7689 -997.538 GPRESSURE: 135 -1732.08 -118.332 -412.506 -89.6058 -2094.61 196.442 -373.048 319.717 -998.262 ENERGY: 135 2890.5225 6585.0886 6653.4967 40.3321 -87073.3837 552.0402 0.0000 0.0000 0.0000 -70351.9038 0.0000 -70351.9038 -70351.9038 0.0000 -1592.6089 -1608.3158 369451.9076 -1592.6089 -1608.3158 PRESSURE: 136 -2078.29 -216.119 -306.1 -216.119 -2318.64 -182.216 -306.1 -182.216 -931.999 GPRESSURE: 136 -1788.29 -119.681 -332.528 -94.3555 -2001.91 49.9011 -333.105 52.8309 -800.232 ENERGY: 136 4698.9246 6683.8594 6631.1744 40.0941 -87241.4103 884.1218 0.0000 0.0000 0.0000 -68303.2360 0.0000 -68303.2360 -68303.2360 0.0000 -1776.3099 -1530.1428 369451.9076 -1776.3099 -1530.1428 LINE MINIMIZER BRACKET: DX 0.000757599 0.0015152 DU -207.316 2048.67 DUDX -824792 281017 2.54733e+06 PRESSURE: 137 -1625.47 -83.4252 -442.691 -83.4252 -2110.71 107.032 -442.691 107.032 -996.735 GPRESSURE: 137 -1704.55 -109.276 -417.945 -86.1676 -2081.34 188.034 -379.413 311.788 -985.01 ENERGY: 137 2794.1224 6628.6558 6654.8694 40.7058 -87052.2849 555.1151 0.0000 0.0000 0.0000 -70378.8164 0.0000 -70378.8164 -70378.8164 0.0000 -1577.6413 -1590.2987 369451.9076 -1577.6413 -1590.2987 LINE MINIMIZER BRACKET: DX 0.000565683 0.000191916 DU -234.229 26.9126 DUDX -824792 -1092.45 281017 LINE MINIMIZER REDUCING GRADIENT FROM 2.25928e+06 TO 2259.28 PRESSURE: 138 -1720.44 -63.0567 -423.326 -63.0567 -2141.28 88.7153 -423.326 88.7153 -997.664 GPRESSURE: 138 -1790.94 -99.9661 -418.417 -67.5906 -2128.86 155.359 -364.01 252.377 -1031.14 ENERGY: 138 2604.3781 6305.0128 6636.6169 41.9023 -87201.3802 505.2134 0.0000 0.0000 0.0000 -71108.2567 0.0000 -71108.2567 -71108.2567 0.0000 -1619.7954 -1650.3146 369451.9076 -1619.7954 -1650.3146 PRESSURE: 139 -1854.49 -37.7305 -427.916 -37.7305 -2182.67 34.0126 -427.916 34.0126 -1018.28 GPRESSURE: 139 -1873.34 -68.4219 -444.281 -39.1825 -2101.56 89.5761 -365.674 117.294 -1047.69 ENERGY: 139 2595.3905 6074.1077 6622.7996 44.8511 -87351.0963 528.1948 0.0000 0.0000 0.0000 -71485.7526 0.0000 -71485.7526 -71485.7526 0.0000 -1685.1462 -1674.1949 369451.9076 -1685.1462 -1674.1949 PRESSURE: 140 -2172.13 193.394 -803.931 193.394 -1998.96 -877.21 -803.931 -877.21 209.36 GPRESSURE: 140 -1987.23 531.721 -893.608 107.139 -993.116 -926.596 -508.107 -2355.83 443.594 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 3150.2835 5889.4934 6603.0847 58.4145 -87651.7468 1542.2528 0.0000 0.0000 0.0000 -70408.2179 0.0000 -70408.2179 -70408.2179 0.0000 -1320.5758 -845.5828 369451.9076 -1320.5758 -845.5828 LINE MINIMIZER BRACKET: DX 0.000458248 0.000916495 DU -377.496 1077.53 DUDX -1.22128e+06 -399488 4.17255e+06 PRESSURE: 141 -1893.86 -27.4333 -436.641 -27.4333 -2191.07 4.97073 -436.641 4.97073 -1014.13 GPRESSURE: 141 -1892.76 -49.7025 -458.74 -28.5109 -2073.96 56.9298 -370.873 48.729 -1034.1 ENERGY: 141 2622.8892 6029.5870 6619.5727 45.9365 -87389.0701 553.1242 0.0000 0.0000 0.0000 -71517.9605 0.0000 -71517.9605 -71517.9605 0.0000 -1699.6831 -1666.9398 369451.9076 -1699.6831 -1666.9398 LINE MINIMIZER BRACKET: DX 0.000116217 0.000800279 DU -32.2079 1109.74 DUDX -399488 -150665 4.17255e+06 PRESSURE: 142 -1922 -18.6408 -445.522 -18.6408 -2195.27 -21.2657 -445.522 -21.2657 -1004.69 GPRESSURE: 142 -1905.64 -32.3366 -471.736 -19.9467 -2047.2 27.6119 -376.04 -13.5212 -1015.84 ENERGY: 142 2648.9610 6002.2623 6617.3666 46.7745 -87415.2969 577.4071 0.0000 0.0000 0.0000 -71522.5254 0.0000 -71522.5254 -71522.5254 0.0000 -1707.3196 -1656.2272 369451.9076 -1707.3196 -1656.2272 LINE MINIMIZER BRACKET: DX 8.00279e-05 0.000720251 DU -4.56491 1114.31 DUDX -150665 40579.7 4.17255e+06 PRESSURE: 143 -1916.06 -20.6043 -443.475 -20.6043 -2194.54 -15.3315 -443.475 -15.3315 -1007.21 GPRESSURE: 143 -1902.97 -36.3013 -468.818 -21.8176 -2053.38 34.2373 -374.872 0.617862 -1020.36 ENERGY: 143 2643.0609 6007.7149 6617.8225 46.5940 -87409.8245 571.8038 0.0000 0.0000 0.0000 -71522.8284 0.0000 -71522.8284 -71522.8284 0.0000 -1705.9349 -1658.9028 369451.9076 -1705.9349 -1658.9028 LINE MINIMIZER BRACKET: DX 6.33946e-05 1.66332e-05 DU -4.86791 0.303005 DUDX -150665 -802.604 40579.7 LINE MINIMIZER REDUCING GRADIENT FROM 2.98494e+06 TO 2984.94 PRESSURE: 144 -2256.65 -26.0209 -413.398 -26.0209 -2419.97 46.2409 -413.398 46.2409 -1274.34 GPRESSURE: 144 -2047.27 -75.7079 -440.315 -30.8078 -2208 49.291 -349.883 38.0446 -1170.63 ENERGY: 144 2744.5617 5809.6220 6602.2839 42.1738 -87675.6432 488.2498 0.0000 0.0000 0.0000 -71988.7520 0.0000 -71988.7520 -71988.7520 0.0000 -1983.6516 -1808.6331 369451.9076 -1983.6516 -1808.6331 PRESSURE: 145 -2587.55 -74.7536 -377.261 -74.7536 -2658.29 107.525 -377.261 107.525 -1597.65 GPRESSURE: 145 -2031.68 -182.01 -402.593 -153.891 -2287.17 38.1044 -313.334 55.4949 -1318.04 ENERGY: 145 3019.0222 5734.1176 6593.0569 39.7314 -87942.6479 507.3418 0.0000 0.0000 0.0000 -72049.3781 0.0000 -72049.3781 -72049.3781 0.0000 -2281.1607 -1878.9640 369451.9076 -2281.1607 -1878.9640 PRESSURE: 146 7140.97 -9235.24 3181.61 -9235.24 5473.68 -2723.4 3181.61 -2723.4 -1105.28 GPRESSURE: 146 33144 -18501.7 8179.39 -31469.9 14262.2 -8094.25 11124.3 -5838.84 1440.02 ENERGY: 146 3901.9266 6027.9061 6591.7647 47.6333 -88480.1825 9824.5357 0.0000 0.0000 0.0000 -62086.4161 0.0000 -62086.4161 -62086.4161 0.0000 3836.4548 16282.0722 369451.9076 3836.4548 16282.0722 LINE MINIMIZER BRACKET: DX 0.000366553 0.000733105 DU -60.6261 9962.96 DUDX -765925 559082 7.11862e+07 PRESSURE: 147 -2472.23 -42.2316 -392.672 -42.2316 -2574.3 82.8253 -392.672 82.8253 -1466.95 GPRESSURE: 147 -2084.7 -117.65 -421.52 -71.2315 -2280.41 47.1977 -329.61 48.5846 -1262.39 ENERGY: 147 2894.3193 5747.1637 6595.8239 40.3957 -87839.4646 478.5011 0.0000 0.0000 0.0000 -72083.2609 0.0000 -72083.2609 -72083.2609 0.0000 -2171.1614 -1875.8345 369451.9076 -2171.1614 -1875.8345 LINE MINIMIZER BRACKET: DX 0.000225118 0.000141435 DU -94.5089 33.8828 DUDX -765925 -46349.7 559082 PRESSURE: 148 -2484.94 -44.2979 -391.263 -44.2979 -2583.59 85.2511 -391.263 85.2511 -1479.73 GPRESSURE: 148 -2083.4 -122.018 -420.081 -76.3943 -2283.13 46.7477 -328.18 49.2798 -1268.08 ENERGY: 148 2905.7819 5744.9037 6595.5033 40.3121 -87849.7571 479.7289 0.0000 0.0000 0.0000 -72083.5273 0.0000 -72083.5273 -72083.5273 0.0000 -2182.7527 -1878.2050 369451.9076 -2182.7527 -1878.2050 LINE MINIMIZER BRACKET: DX 1.41435e-05 0.000127292 DU -0.266382 34.1492 DUDX -46349.7 6116.95 559082 PRESSURE: 149 -2483.4 -44.0256 -391.435 -44.0256 -2582.46 84.9567 -391.435 84.9567 -1478.15 GPRESSURE: 149 -2083.6 -121.457 -420.259 -75.7262 -2282.82 46.8099 -328.354 49.198 -1267.38 ENERGY: 149 2904.3644 5745.1697 6595.5420 40.3222 -87848.4954 479.5625 0.0000 0.0000 0.0000 -72083.5347 0.0000 -72083.5347 -72083.5347 0.0000 -2181.3360 -1877.9321 369451.9076 -2181.3360 -1877.9321 LINE MINIMIZER BRACKET: DX 1.24098e-05 1.73369e-06 DU -0.273827 0.00744486 DUDX -46349.7 -384.17 6116.95 LINE MINIMIZER REDUCING GRADIENT FROM 2.63587e+06 TO 2635.87 PRESSURE: 150 -2512.18 -307.556 -307.063 -307.556 -2558.83 81.6012 -307.063 81.6012 -1640.42 GPRESSURE: 150 -1504.86 -556.735 -263.464 -733.139 -2022.81 -87.4851 -184.213 -12.4174 -1298.58 TIMING: 150 CPU: 2.07688, 0.0115053/step Wall: 2.07687, 0.0115053/step, 0.0123043 hours remaining, 3371.457031 MB of memory 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 2829.2872 5681.2170 6587.9738 37.2503 -88130.2859 698.5671 0.0000 0.0000 0.0000 -72295.9905 0.0000 -72295.9905 -72295.9905 0.0000 -2237.1449 -1608.7481 369451.9076 -2237.1449 -1608.7481 PRESSURE: 151 -496.608 -2754.26 596.621 -2754.26 -132.719 -725.389 596.621 -725.389 -1547.56 GPRESSURE: 151 5815.64 -4761.9 1807.42 -8600.03 2379.54 -2291.04 2399.78 -1446.3 -606.145 ENERGY: 151 2958.0903 5767.6487 6584.9157 40.1301 -88413.3290 3133.2532 0.0000 0.0000 0.0000 -69929.2910 0.0000 -69929.2910 -69929.2910 0.0000 -725.6302 2529.6786 369451.9076 -725.6302 2529.6786 LINE MINIMIZER BRACKET: DX 0.000357579 0.000357579 DU -212.456 2366.7 DUDX -2.63587e+06 1.00298e+06 1.77065e+07 PRESSURE: 152 -2567.57 -163.422 -349.815 -163.422 -2622.98 93.8608 -349.815 93.8608 -1586.34 GPRESSURE: 152 -1878.56 -315.073 -352.636 -353.092 -2207.6 -5.64433 -263.39 23.6732 -1295.35 ENERGY: 152 2832.0571 5685.6907 6589.8392 37.6001 -88041.6749 563.0886 0.0000 0.0000 0.0000 -72333.3992 0.0000 -72333.3992 -72333.3992 0.0000 -2258.9656 -1793.8360 369451.9076 -2258.9656 -1793.8360 LINE MINIMIZER BRACKET: DX 0.000245301 0.000112278 DU -249.865 37.4087 DUDX -2.63587e+06 -229692 1.00298e+06 PRESSURE: 153 -2564.01 -185.416 -343.159 -185.416 -2617.2 92.9025 -343.159 92.9025 -1597.45 GPRESSURE: 153 -1825.41 -351.628 -339.68 -408.904 -2182.68 -17.1948 -251.962 18.8247 -1297.16 ENERGY: 153 2829.8929 5683.5916 6589.4222 37.4810 -88059.7594 582.9830 0.0000 0.0000 0.0000 -72336.3887 0.0000 -72336.3887 -72336.3887 0.0000 -2259.5528 -1768.4167 369451.9076 -2259.5528 -1768.4167 LINE MINIMIZER BRACKET: DX 2.29087e-05 8.93691e-05 DU -2.98945 40.3982 DUDX -229692 -26549.6 1.00298e+06 PRESSURE: 154 -2561.69 -194.841 -340.347 -194.841 -2614.11 92.3729 -340.347 92.3729 -1601.77 GPRESSURE: 154 -1801.98 -367.347 -334.06 -433.124 -2171.49 -22.2599 -247.016 16.6829 -1297.73 ENERGY: 154 2829.2688 5682.9365 6589.2646 37.4411 -88066.7906 591.6488 0.0000 0.0000 0.0000 -72336.2308 0.0000 -72336.2308 -72336.2308 0.0000 -2259.1873 -1757.0659 369451.9076 -2259.1873 -1757.0659 LINE MINIMIZER BRACKET: DX 2.29087e-05 8.93691e-06 DU -2.98945 0.15787 DUDX -229692 -26549.6 58279.1 PRESSURE: 155 -2563.37 -188.19 -342.322 -188.19 -2616.32 92.7438 -342.322 92.7438 -1598.74 GPRESSURE: 155 -1818.54 -356.253 -338.022 -416.018 -2179.41 -18.6895 -250.502 18.188 -1297.33 ENERGY: 155 2829.6925 5683.3853 6589.3746 37.4686 -88061.8687 585.5287 0.0000 0.0000 0.0000 -72336.4191 0.0000 -72336.4191 -72336.4191 0.0000 -2259.4773 -1765.0955 369451.9076 -2259.4773 -1765.0955 LINE MINIMIZER BRACKET: DX 2.68319e-06 6.25373e-06 DU -0.0304203 0.18829 DUDX -26549.6 -1430.92 58279.1 LINE MINIMIZER REDUCING GRADIENT FROM 5.66009e+06 TO 5660.09 PRESSURE: 156 -2674.44 -231.296 -246.922 -231.296 -2691.24 51.1094 -246.922 51.1094 -1663.98 GPRESSURE: 156 -1865.75 -398.824 -256.274 -453.246 -2216.9 -88.8485 -90.5578 -56.935 -1296.73 ENERGY: 156 2786.5088 5682.9817 6585.6023 37.8753 -88242.7805 634.4135 0.0000 0.0000 0.0000 -72515.3989 0.0000 -72515.3989 -72515.3989 0.0000 -2343.2170 -1793.1268 369451.9076 -2343.2170 -1793.1268 PRESSURE: 157 -2775.85 -250.181 -113.753 -250.181 -2801.81 -8.30767 -113.753 -8.30767 -1717.24 GPRESSURE: 157 -1890.77 -434.536 -129.587 -428.643 -2272.15 -182.398 107.304 -163.529 -1226.7 ENERGY: 157 2873.5045 5761.0951 6583.8532 40.2013 -88424.3298 748.5022 0.0000 0.0000 0.0000 -72417.1735 0.0000 -72417.1735 -72417.1735 0.0000 -2431.6348 -1796.5395 369451.9076 -2431.6348 -1796.5395 LINE MINIMIZER BRACKET: DX 0.000145038 0.000145038 DU -178.98 98.2254 DUDX -5.66009e+06 -335596 1.77569e+06 PRESSURE: 158 -2693.76 -236.092 -227.58 -236.092 -2707.12 42.2052 -227.58 42.2052 -1674.52 GPRESSURE: 158 -1874.01 -404.717 -239.437 -453.235 -2224.95 -102.838 -60.0651 -72.3929 -1291.67 ENERGY: 158 2791.7797 5690.3966 6585.1803 38.1935 -88272.8319 647.5960 0.0000 0.0000 0.0000 -72519.6858 0.0000 -72519.6858 -72519.6858 0.0000 -2358.4667 -1796.8767 369451.9076 -2358.4667 -1796.8767 LINE MINIMIZER BRACKET: DX 2.40286e-05 0.000121009 DU -4.28691 102.512 DUDX -335596 -17573.4 1.77569e+06 PRESSURE: 159 -2703.34 -238.254 -217.456 -238.254 -2715.49 37.5262 -217.456 37.5262 -1679.68 GPRESSURE: 159 -1877.89 -407.629 -230.489 -452.585 -2229.19 -110.135 -44.3556 -80.5389 -1288.34 ENERGY: 159 2795.7951 5694.9554 6584.9886 38.3749 -88287.9650 654.9356 0.0000 0.0000 0.0000 -72518.9154 0.0000 -72518.9154 -72518.9154 0.0000 -2366.1699 -1798.4745 369451.9076 -2366.1699 -1798.4745 LINE MINIMIZER BRACKET: DX 2.40286e-05 1.21009e-05 DU -4.28691 0.770432 DUDX -335596 -17573.4 146400 PRESSURE: 160 -2694.81 -236.338 -226.5 -236.338 -2708 41.7092 -226.5 41.7092 -1675.08 GPRESSURE: 160 -1874.45 -405.039 -238.487 -453.19 -2225.38 -103.614 -58.3795 -73.258 -1291.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 2792.1699 5690.8630 6585.1589 38.2125 -88274.4648 648.3663 0.0000 0.0000 0.0000 -72519.6942 0.0000 -72519.6942 -72519.6942 0.0000 -2359.2957 -1797.0559 369451.9076 -2359.2957 -1797.0559 LINE MINIMIZER BRACKET: DX 1.30879e-06 1.07921e-05 DU -0.00838875 0.778821 DUDX -17573.4 31.6329 146400 LINE MINIMIZER REDUCING GRADIENT FROM 6.83065e+06 TO 6830.65 PRESSURE: 161 -2803.89 -181.326 -186.839 -181.326 -2822.74 32.8477 -186.839 32.8477 -1708.22 GPRESSURE: 161 -2095.56 -312.307 -222.576 -260.766 -2374.48 -94.7549 -20.1795 -84.0627 -1290.85 ENERGY: 161 2806.3229 5714.0812 6583.2150 37.5546 -88368.0693 612.4496 0.0000 0.0000 0.0000 -72614.4459 0.0000 -72614.4459 -72614.4459 0.0000 -2444.9527 -1920.2977 369451.9076 -2444.9527 -1920.2977 PRESSURE: 162 -2859.68 -159.173 -142.348 -159.173 -2912.63 23.8579 -142.348 23.8579 -1748.92 GPRESSURE: 162 -2179.17 -279.951 -175.239 -164.061 -2467.34 -102.378 19.6717 -96.1381 -1276.69 ENERGY: 162 2853.1526 5757.3105 6581.6420 35.0706 -88461.6540 627.9462 0.0000 0.0000 0.0000 -72606.5322 0.0000 -72606.5322 -72606.5322 0.0000 -2507.0762 -1974.4014 369451.9076 -2507.0762 -1974.4014 LINE MINIMIZER BRACKET: DX 6.22261e-05 6.22261e-05 DU -94.7517 7.91374 DUDX -6.83065e+06 -673216 922417 PRESSURE: 163 -2833.51 -169.201 -169.186 -169.201 -2862.73 29.2508 -169.186 29.2508 -1724.53 GPRESSURE: 163 -2144.83 -293.752 -206.654 -212.035 -2418.48 -96.1697 -4.38554 -88.783 -1286.88 ENERGY: 163 2821.9154 5729.8723 6582.5149 36.8014 -88407.4000 613.1272 0.0000 0.0000 0.0000 -72623.1688 0.0000 -72623.1688 -72623.1688 0.0000 -2473.5892 -1950.0644 369451.9076 -2473.5892 -1950.0644 LINE MINIMIZER BRACKET: DX 2.61694e-05 3.60567e-05 DU -8.72288 16.6366 DUDX -673216 1234.38 922417 LINE MINIMIZER REDUCING GRADIENT FROM 4.05144e+06 TO 4051.44 PRESSURE: 164 -2853.97 -155.802 -168.711 -155.802 -2890.44 35.348 -168.711 35.348 -1740.65 GPRESSURE: 164 -2208.02 -264.526 -203.477 -164.573 -2468.9 -84.5498 -15.9049 -71.7438 -1302.48 ENERGY: 164 2820.5852 5731.3547 6581.2943 34.3459 -88438.7198 590.8563 0.0000 0.0000 0.0000 -72680.2834 0.0000 -72680.2834 -72680.2834 0.0000 -2495.0198 -1993.1337 369451.9076 -2495.0198 -1993.1337 PRESSURE: 165 -2867.35 -147.318 -167.54 -147.318 -2914.91 40.9566 -167.54 40.9566 -1758.33 GPRESSURE: 165 -2252.28 -242.571 -198.285 -130.284 -2511.96 -74.8631 -25.9398 -55.4595 -1318.44 ENERGY: 165 2822.9229 5734.8257 6580.1372 32.5558 -88470.0354 575.1835 0.0000 0.0000 0.0000 -72724.4102 0.0000 -72724.4102 -72724.4102 0.0000 -2513.5298 -2027.5615 369451.9076 -2513.5298 -2027.5615 PRESSURE: 166 -2876.93 -139.524 -162.638 -139.524 -2958.87 50.2866 -162.638 50.2866 -1795.78 GPRESSURE: 166 -2294.85 -210.271 -184.206 -86.6355 -2583.84 -59.8782 -41.7518 -26.3739 -1350.1 ENERGY: 166 2839.0643 5747.6161 6577.9280 31.5236 -88532.8035 561.1189 0.0000 0.0000 0.0000 -72775.5525 0.0000 -72775.5525 -72775.5525 0.0000 -2543.8588 -2076.2613 369451.9076 -2543.8588 -2076.2613 PRESSURE: 167 -2815.49 -140.229 -162.176 -140.229 -3040.93 62.1444 -162.176 62.1444 -1852.73 GPRESSURE: 167 -2170.05 -134.626 -171.861 -48.1078 -2692.53 -42.2829 -110.812 -1.09845 -1394.53 ENERGY: 167 2920.3391 5796.5264 6576.3529 39.3820 -88658.5323 612.3935 0.0000 0.0000 0.0000 -72713.5384 0.0000 -72713.5384 -72713.5384 0.0000 -2569.7184 -2085.7036 369451.9076 -2569.7184 -2085.7036 LINE MINIMIZER BRACKET: DX 7.36263e-05 0.000147253 DU -51.1423 62.014 DUDX -1.02987e+06 -354214 1.34164e+06 PRESSURE: 168 -2874.02 -138.467 -159.868 -138.467 -2977.86 53.7118 -159.868 53.7118 -1812.56 GPRESSURE: 168 -2295.05 -197.27 -177.612 -73.7393 -2612.18 -54.5478 -48.7996 -15.3259 -1363.65 ENERGY: 168 2851.7238 5756.0325 6577.2173 32.2681 -88561.4909 562.2161 0.0000 0.0000 0.0000 -72782.0330 0.0000 -72782.0330 -72782.0330 0.0000 -2554.8112 -2090.2927 369451.9076 -2554.8112 -2090.2927 LINE MINIMIZER BRACKET: DX 3.36356e-05 0.000113617 DU -6.48054 68.4946 DUDX -354214 -28440.7 1.34164e+06 PRESSURE: 169 -2871.95 -138.355 -158.998 -138.355 -2984.16 54.7885 -158.998 54.7885 -1818.02 GPRESSURE: 169 -2292.21 -192.77 -175.576 -70.0911 -2621.2 -52.9018 -51.5471 -12.0133 -1367.99 ENERGY: 169 2856.7716 5759.2406 6577.0438 32.6842 -88571.1881 563.7387 0.0000 0.0000 0.0000 -72781.7093 0.0000 -72781.7093 -72781.7093 0.0000 -2558.0410 -2093.7986 369451.9076 -2558.0410 -2093.7986 LINE MINIMIZER BRACKET: DX 3.36356e-05 1.13617e-05 DU -6.48054 0.323782 DUDX -354214 -28440.7 85973.2 PRESSURE: 170 -2873.55 -138.42 -159.641 -138.42 -2979.42 53.9801 -159.641 53.9801 -1813.94 GPRESSURE: 170 -2294.48 -196.149 -177.086 -72.7895 -2614.45 -54.1334 -49.4575 -14.4804 -1364.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 2852.9477 5756.8164 6577.1708 32.3645 -88563.9102 562.5394 0.0000 0.0000 0.0000 -72782.0714 0.0000 -72782.0714 -72782.0714 0.0000 -2555.6400 -2091.2282 369451.9076 -2555.6400 -2091.2282 LINE MINIMIZER BRACKET: DX 2.83759e-06 8.52412e-06 DU -0.0383236 0.362106 DUDX -28440.7 -65.6685 85973.2 LINE MINIMIZER REDUCING GRADIENT FROM 3.14292e+06 TO 3142.92 PRESSURE: 171 -2860.83 -144.072 -181.059 -144.072 -2995.97 67.5101 -181.059 67.5101 -1830.38 GPRESSURE: 171 -2308.02 -166.153 -198.916 -65.6032 -2672.55 -30.1631 -102.768 13.5402 -1422.14 ENERGY: 171 2845.5226 5744.6215 6574.9951 31.7112 -88608.8579 528.7382 0.0000 0.0000 0.0000 -72883.2693 0.0000 -72883.2693 -72883.2693 0.0000 -2562.3944 -2134.2355 369451.9076 -2562.3944 -2134.2355 PRESSURE: 172 -2823.97 -151.56 -213.258 -151.56 -3009.78 75.9439 -213.258 75.9439 -1831.82 GPRESSURE: 172 -2254.53 -122.916 -232.813 -64.6641 -2720.71 -13.5441 -187.42 19.3059 -1463.86 ENERGY: 172 2850.7427 5740.5151 6572.9912 31.0331 -88653.8893 521.4724 0.0000 0.0000 0.0000 -72937.1347 0.0000 -72937.1347 -72937.1347 0.0000 -2555.1913 -2146.3679 369451.9076 -2555.1913 -2146.3679 PRESSURE: 173 -2541.66 -158.457 -410.806 -158.457 -3022.57 71.7628 -410.806 71.7628 -1695.1 GPRESSURE: 173 -1561.15 148.695 -405.044 -52.2396 -2771.93 -13.1266 -774.527 -146.961 -1436.07 ENERGY: 173 2898.4147 5756.5288 6569.5608 30.0997 -88744.2384 691.2144 0.0000 0.0000 0.0000 -72798.4200 0.0000 -72798.4200 -72798.4200 0.0000 -2419.7741 -1923.0491 369451.9076 -2419.7741 -1923.0491 LINE MINIMIZER BRACKET: DX 7.24664e-05 0.000144933 DU -53.8654 138.715 DUDX -1.09715e+06 -348762 2.9263e+06 PRESSURE: 174 -2807.32 -153.613 -225.595 -153.613 -3012.83 77.3075 -225.595 77.3075 -1827.88 GPRESSURE: 174 -2221.73 -106.345 -245.234 -64.9938 -2731.63 -10.5405 -221.284 15.2053 -1471.03 ENERGY: 174 2854.2547 5740.7888 6572.4869 30.8674 -88665.9042 526.0479 0.0000 0.0000 0.0000 -72941.4585 0.0000 -72941.4585 -72941.4585 0.0000 -2549.3417 -2141.4651 369451.9076 -2549.3417 -2141.4651 LINE MINIMIZER BRACKET: DX 1.93539e-05 0.000125579 DU -4.32384 143.039 DUDX -348762 -96415.8 2.9263e+06 PRESSURE: 175 -2794.36 -154.87 -234.933 -154.87 -3014.64 77.9641 -234.933 77.9641 -1823.96 GPRESSURE: 175 -2194.55 -93.7877 -254.402 -65.1942 -2738.23 -8.96814 -247.262 10.7837 -1474.54 ENERGY: 175 2857.0077 5741.2751 6572.1669 30.7653 -88673.7140 530.9630 0.0000 0.0000 0.0000 -72941.5359 0.0000 -72941.5359 -72941.5359 0.0000 -2544.3206 -2135.7744 369451.9076 -2544.3206 -2135.7744 LINE MINIMIZER BRACKET: DX 1.25579e-05 0.000113021 DU -0.0773785 143.116 DUDX -96415.8 84845 2.9263e+06 PRESSURE: 176 -2800.65 -154.294 -230.44 -154.294 -3013.82 77.689 -230.44 77.689 -1825.94 GPRESSURE: 176 -2207.87 -99.8384 -250.015 -65.1066 -2735.22 -9.655 -234.719 13.0408 -1473.03 ENERGY: 176 2855.6780 5741.0182 6572.3153 30.8123 -88670.0828 528.4659 0.0000 0.0000 0.0000 -72941.7930 0.0000 -72941.7930 -72941.7930 0.0000 -2546.8039 -2138.7070 369451.9076 -2546.8039 -2138.7070 LINE MINIMIZER BRACKET: DX 6.70406e-06 5.85382e-06 DU -0.334488 0.257109 DUDX -96415.8 -1552.42 84845 LINE MINIMIZER REDUCING GRADIENT FROM 3.25062e+06 TO 3250.62 PRESSURE: 177 -2729.17 -157.241 -281.396 -157.241 -3000.64 79.9794 -281.396 79.9794 -1792.92 GPRESSURE: 177 -2085.7 -33.4638 -298.388 -62.2104 -2762.55 -1.92087 -378.073 -15.7166 -1502.82 ENERGY: 177 2850.4310 5729.1662 6569.9498 30.1554 -88710.5943 536.6151 0.0000 0.0000 0.0000 -72994.2769 0.0000 -72994.2769 -72994.2769 0.0000 -2507.5762 -2117.0220 369451.9076 -2507.5762 -2117.0220 PRESSURE: 178 -2609.19 -152.916 -360.799 -152.916 -2979.23 73.0757 -360.799 73.0757 -1725.79 GPRESSURE: 178 -1824.72 81.5137 -361.381 -42.2574 -2769.59 -7.1549 -616.249 -92.4376 -1505.31 ENERGY: 178 2857.8704 5726.0696 6567.8381 30.2214 -88751.3028 593.1198 0.0000 0.0000 0.0000 -72976.1835 0.0000 -72976.1835 -72976.1835 0.0000 -2438.0714 -2033.2083 369451.9076 -2438.0714 -2033.2083 LINE MINIMIZER BRACKET: DX 6.30373e-05 6.30373e-05 DU -52.4838 18.0934 DUDX -3.25062e+06 -318174 954189 PRESSURE: 179 -2703.26 -157.025 -298.723 -157.025 -2995.87 79.2273 -298.723 79.2273 -1779.27 GPRESSURE: 179 -2033.53 -9.21739 -313.194 -59.267 -2766.69 -1.9101 -428.85 -30.1744 -1506.4 ENERGY: 179 2851.1778 5727.5099 6569.3699 30.1121 -88721.2629 546.0198 0.0000 0.0000 0.0000 -72997.0733 0.0000 -72997.0733 -72997.0733 0.0000 -2492.8030 -2102.2077 369451.9076 -2492.8030 -2102.2077 LINE MINIMIZER BRACKET: DX 1.65704e-05 4.64669e-05 DU -2.7964 20.8898 DUDX -318174 -17569.3 954189 PRESSURE: 180 -2695.36 -156.87 -303.972 -156.87 -2994.44 78.9001 -303.972 78.9001 -1774.99 GPRESSURE: 180 -2017.05 -1.76297 -317.542 -58.2096 -2767.61 -2.06892 -444.387 -34.8659 -1507.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 2851.5434 5727.1537 6569.2105 30.1083 -88724.2616 549.2929 0.0000 0.0000 0.0000 -72996.9528 0.0000 -72996.9528 -72996.9528 0.0000 -2488.2633 -2097.2331 369451.9076 -2488.2633 -2097.2331 LINE MINIMIZER BRACKET: DX 1.65704e-05 4.64669e-06 DU -2.7964 0.120451 DUDX -318174 -17569.3 70479.7 PRESSURE: 181 -2701.7 -157.001 -299.772 -157.001 -2995.58 79.1675 -299.772 79.1675 -1778.43 GPRESSURE: 181 -2030.28 -7.74065 -314.068 -59.0663 -2766.88 -1.93407 -431.943 -31.0966 -1506.54 ENERGY: 181 2851.2462 5727.4341 6569.3376 30.1111 -88721.8711 546.6577 0.0000 0.0000 0.0000 -72997.0844 0.0000 -72997.0844 -72997.0844 0.0000 -2491.9037 -2101.2361 369451.9076 -2491.9037 -2101.2361 LINE MINIMIZER BRACKET: DX 9.38571e-07 3.70812e-06 DU -0.0111474 0.131599 DUDX -17569.3 74.7827 70479.7 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.27857e+06 TO 5278.57 PRESSURE: 182 -2927.02 -152.369 -217.101 -152.369 -2959.85 89.7668 -217.101 89.7668 -1887.71 GPRESSURE: 182 -2640.87 -165.197 -218.008 -63.0745 -2784.34 29.9023 -149.046 87.1211 -1632.6 ENERGY: 182 2756.6808 5670.8783 6566.9543 30.1431 -88725.5959 331.7218 0.0000 0.0000 0.0000 -73369.2176 0.0000 -73369.2176 -73369.2176 0.0000 -2591.5279 -2352.6017 369451.9076 -2591.5279 -2352.6017 PRESSURE: 183 -2936.67 -145.476 -228.105 -145.476 -2919.72 102.698 -228.105 102.698 -1891.18 GPRESSURE: 183 -2734.89 -172.988 -220.154 -66.6142 -2798.25 54.9575 -155.61 110.401 -1675.56 ENERGY: 183 2697.8028 5619.9786 6564.6442 30.3146 -88729.3402 269.1855 0.0000 0.0000 0.0000 -73547.4145 0.0000 -73547.4145 -73547.4145 0.0000 -2582.5240 -2402.8998 369451.9076 -2582.5240 -2402.8998 PRESSURE: 184 -2903.2 -135.425 -240.664 -135.425 -2836.42 129.071 -240.664 129.071 -1873.7 GPRESSURE: 184 -2783.09 -159.9 -228.793 -63.0604 -2814.75 90.7903 -176.41 139.55 -1725.64 ENERGY: 184 2659.3434 5539.2319 6560.5626 30.9923 -88736.7859 204.6120 0.0000 0.0000 0.0000 -73742.0437 0.0000 -73742.0437 -73742.0437 0.0000 -2537.7725 -2441.1600 369451.9076 -2537.7725 -2441.1600 PRESSURE: 185 -2839.3 -127.838 -233.55 -127.838 -2709.73 170.214 -233.55 170.214 -1838.08 GPRESSURE: 185 -2799.68 -137.773 -216.63 -42.0304 -2820.99 133.336 -167.841 176.078 -1776.82 ENERGY: 185 2672.8187 5539.1294 6554.4213 33.2341 -88751.8748 141.6848 0.0000 0.0000 0.0000 -73810.5865 0.0000 -73810.5865 -73810.5865 0.0000 -2462.3692 -2465.8318 369451.9076 -2462.3692 -2465.8318 PRESSURE: 186 13768.3 6507.81 21640.2 6507.81 -97.6447 8478.39 21640.2 8478.39 26035.9 GPRESSURE: 186 45484 9033.39 5976.48 18540.8 720.965 2546.06 62058.2 12030.2 6307.06 ENERGY: 186 4083.8423 5725.5332 6546.6932 39.0944 -88782.5493 21079.0039 0.0000 0.0000 0.0000 -51308.3821 0.0000 -51308.3821 -51308.3821 0.0000 13235.5492 17504.0080 369451.9076 13235.5492 17504.0080 LINE MINIMIZER BRACKET: DX 0.000512 0.001024 DU -68.5428 22502.2 DUDX -486887 257763 1.52601e+08 PRESSURE: 187 -2858.25 -133.546 -240.184 -133.546 -2743.17 161.399 -240.184 161.399 -1845.42 GPRESSURE: 187 -2798.78 -143.718 -223.822 -48.3718 -2821.47 122.212 -175.271 166.431 -1763.89 ENERGY: 187 2657.4326 5515.7795 6556.2451 32.4024 -88746.8869 156.5296 0.0000 0.0000 0.0000 -73828.4978 0.0000 -73828.4978 -73828.4978 0.0000 -2482.2793 -2461.3789 369451.9076 -2482.2793 -2461.3789 LINE MINIMIZER BRACKET: DX 0.000343509 0.000168491 DU -86.4542 17.9113 DUDX -486887 -30020 257763 PRESSURE: 188 -2855.86 -133.262 -239.769 -133.262 -2739.12 162.633 -239.769 162.633 -1844.32 GPRESSURE: 188 -2799.03 -143.004 -223.149 -47.6009 -2821.51 123.554 -174.588 167.598 -1765.45 ENERGY: 188 2657.8438 5517.6041 6556.0364 32.4904 -88747.4327 154.6580 0.0000 0.0000 0.0000 -73828.8000 0.0000 -73828.8000 -73828.8000 0.0000 -2479.7681 -2461.9947 369451.9076 -2479.7681 -2461.9947 LINE MINIMIZER BRACKET: DX 1.85518e-05 0.00014994 DU -0.302157 18.2135 DUDX -30020 -2743.3 257763 LINE MINIMIZER REDUCING GRADIENT FROM 1.06527e+06 TO 1065.27 PRESSURE: 189 -2828.46 -111.347 -244.863 -111.347 -2797.11 150.752 -244.863 150.752 -1864.58 GPRESSURE: 189 -2792.06 -122.293 -241.364 -37.9838 -2879.88 120.689 -191.419 163.546 -1795.2 ENERGY: 189 2521.2177 5436.5347 6551.4855 31.5432 -88803.5752 122.8616 0.0000 0.0000 0.0000 -74139.9325 0.0000 -74139.9325 -74139.9325 0.0000 -2496.7203 -2489.0464 369451.9076 -2496.7203 -2489.0464 PRESSURE: 190 -2818.44 -92.3326 -254.967 -92.3326 -2862.35 134.282 -254.967 134.282 -1899.12 GPRESSURE: 190 -2785.31 -108.088 -259.146 -33.1219 -2937.94 113.489 -207.813 154.927 -1828.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2475.2023 5382.7713 6547.5202 32.4659 -88859.8121 100.4873 0.0000 0.0000 0.0000 -74321.3651 0.0000 -74321.3651 -74321.3651 0.0000 -2526.6376 -2517.1487 369451.9076 -2526.6376 -2517.1487 PRESSURE: 191 -2845.2 -63.4897 -293.654 -63.4897 -3015.52 91.5897 -293.654 91.5897 -2018.87 GPRESSURE: 191 -2771.37 -96.9579 -296.99 -35.6779 -3054.96 89.4288 -243.293 129.174 -1910.5 ENERGY: 191 2651.6924 5355.9655 6542.0867 39.8284 -88972.5951 82.0980 0.0000 0.0000 0.0000 -74300.9241 0.0000 -74300.9241 -74300.9241 0.0000 -2626.5294 -2578.9411 369451.9076 -2626.5294 -2578.9411 LINE MINIMIZER BRACKET: DX 0.000404099 0.000808199 DU -181.433 20.441 DUDX -608852 -289714 339815 PRESSURE: 192 -2824.22 -77.3915 -269.675 -77.3915 -2929.15 115.931 -269.675 115.931 -1945.43 GPRESSURE: 192 -2779.87 -100.07 -276.091 -32.3883 -2991.64 103.863 -223.575 144.18 -1862.92 ENERGY: 192 2512.3571 5357.3898 6544.5981 34.9491 -88911.6118 87.2752 0.0000 0.0000 0.0000 -74375.0425 0.0000 -74375.0425 -74375.0425 0.0000 -2566.2650 -2544.8090 369451.9076 -2566.2650 -2544.8090 LINE MINIMIZER BRACKET: DX 0.000371654 0.000436545 DU -53.6774 74.1184 DUDX -289714 358.035 339815 LINE MINIMIZER REDUCING GRADIENT FROM 1.06577e+06 TO 1065.77 PRESSURE: 193 -2811.52 -66.6442 -255.561 -66.6442 -2915.54 129.085 -255.561 129.085 -1929.47 GPRESSURE: 193 -2768.42 -96.6902 -270.604 -30.4082 -2982.85 111.392 -216.352 153.206 -1867.91 ENERGY: 193 2463.7503 5306.9419 6540.2377 32.4352 -88966.2014 66.4051 0.0000 0.0000 0.0000 -74556.4311 0.0000 -74556.4311 -74556.4311 0.0000 -2552.1770 -2539.7287 369451.9076 -2552.1770 -2539.7287 PRESSURE: 194 -2805.94 -57.9955 -244.065 -57.9955 -2907.82 138.436 -244.065 138.436 -1922.81 GPRESSURE: 194 -2758.96 -95.8259 -266.073 -30.6122 -2976.01 115.123 -210.285 159.261 -1877.15 ENERGY: 194 2455.9075 5269.8902 6536.5414 30.6705 -89020.9417 49.3632 0.0000 0.0000 0.0000 -74678.5689 0.0000 -74678.5689 -74678.5689 0.0000 -2545.5220 -2537.3717 369451.9076 -2545.5220 -2537.3717 PRESSURE: 195 -2816.24 -46.4981 -229.018 -46.4981 -2910.77 146.475 -229.018 146.475 -1937.47 GPRESSURE: 195 -2747.19 -100.869 -259.771 -36.4526 -2969.22 112.761 -202.136 163.498 -1908.76 ENERGY: 195 2561.1394 5234.6068 6530.5268 28.5613 -89130.5346 25.7560 0.0000 0.0000 0.0000 -74749.9442 0.0000 -74749.9442 -74749.9442 0.0000 -2554.8273 -2541.7259 369451.9076 -2554.8273 -2541.7259 PRESSURE: 196 -2908.24 -42.5349 -224.268 -42.5349 -2994.15 123.791 -224.268 123.791 -2078.79 GPRESSURE: 196 -2742.77 -139.926 -275.073 -69.9672 -2987.9 93.6608 -202.628 144.603 -2029.57 ENERGY: 196 3239.2976 5304.4302 6519.0849 27.4211 -89350.8174 24.4839 0.0000 0.0000 0.0000 -74236.0997 0.0000 -74236.0997 -74236.0997 0.0000 -2660.3944 -2586.7480 369451.9076 -2660.3944 -2586.7480 LINE MINIMIZER BRACKET: DX 0.000480261 0.000960521 DU -71.3753 513.845 DUDX -386481 85336.1 987420 PRESSURE: 197 -2812.25 -47.9807 -231 -47.9807 -2908.34 145.991 -231 145.991 -1931.96 GPRESSURE: 197 -2748.55 -99.2387 -260.702 -34.8561 -2969.68 113.962 -203.197 163.415 -1901.63 ENERGY: 197 2530.0477 5237.2973 6531.5562 28.8405 -89110.5176 29.0455 0.0000 0.0000 0.0000 -74753.7304 0.0000 -74753.7304 -74753.7304 0.0000 -2550.8518 -2539.9548 369451.9076 -2550.8518 -2539.9548 LINE MINIMIZER BRACKET: DX 0.000392672 8.75889e-05 DU -75.1615 3.7862 DUDX -386481 1127.28 85336.1 PRESSURE: 198 -2810.82 -48.7565 -231.978 -48.7565 -2907.54 145.654 -231.978 145.654 -1929.87 GPRESSURE: 198 -2749.32 -98.6348 -261.129 -34.2362 -2970.01 114.427 -203.721 163.3 -1898.61 ENERGY: 198 2517.8210 5239.0340 6532.0208 28.9788 -89101.5582 30.6676 0.0000 0.0000 0.0000 -74753.0359 0.0000 -74753.0359 -74753.0359 0.0000 -2549.4090 -2539.3155 369451.9076 -2549.4090 -2539.3155 LINE MINIMIZER BRACKET: DX 3.92672e-05 8.75889e-05 DU -0.694517 3.7862 DUDX -36907.3 1127.28 85336.1 PRESSURE: 199 -2812.1 -48.0603 -231.093 -48.0603 -2908.24 145.956 -231.093 145.956 -1931.74 GPRESSURE: 199 -2748.62 -99.1799 -260.742 -34.7968 -2969.7 114.006 -203.246 163.401 -1901.33 ENERGY: 199 2528.7773 5237.4561 6531.6025 28.8540 -89109.6180 29.2036 0.0000 0.0000 0.0000 -74753.7247 0.0000 -74753.7247 -74753.7247 0.0000 -2550.6946 -2539.8831 369451.9076 -2550.6946 -2539.8831 LINE MINIMIZER BRACKET: DX 3.92672e-06 8.75889e-05 DU -0.00575494 3.7862 DUDX -2668.42 1127.28 85336.1 PRESSURE: 200 -2812.22 -47.9975 -231.019 -47.9975 -2908.32 145.984 -231.019 145.984 -1931.91 GPRESSURE: 200 -2748.57 -99.2254 -260.71 -34.8427 -2969.69 113.972 -203.207 163.413 -1901.57 TIMING: 200 CPU: 2.65037, 0.01147/step Wall: 2.65037, 0.01147/step, 0.0121072 hours remaining, 3383.457031 MB of memory 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 2529.7706 5237.3315 6531.5662 28.8434 -89110.3242 29.0798 0.0000 0.0000 0.0000 -74753.7326 0.0000 -74753.7326 -74753.7326 0.0000 -2550.8197 -2539.9413 369451.9076 -2550.8197 -2539.9413 LINE MINIMIZER BRACKET: DX 3.07312e-06 8.53595e-07 DU -0.0079267 0.00217176 DUDX -2668.42 302.336 1127.28 LINE MINIMIZER REDUCING GRADIENT FROM 950835 TO 950.835 PRESSURE: 201 -2802.1 -29.8766 -228.067 -29.8766 -2943.04 142.736 -228.067 142.736 -1970.15 GPRESSURE: 201 -2769.34 -92.0274 -271.955 -22.7375 -3032.34 110.429 -216.353 162.877 -1973.8 ENERGY: 201 2472.0054 5152.8140 6524.0650 29.4735 -89222.1189 6.2556 0.0000 0.0000 0.0000 -75037.5054 0.0000 -75037.5054 -75037.5054 0.0000 -2571.7640 -2591.8256 369451.9076 -2571.7640 -2591.8256 PRESSURE: 202 -2813.36 -8.16067 -228.916 -8.16067 -2994.95 140.874 -228.916 140.874 -2022.74 GPRESSURE: 202 -2792.71 -80.8508 -285.283 -5.83507 -3098.75 107.574 -230.167 166.844 -2040.84 ENERGY: 202 2468.9099 5104.5665 6516.9247 30.9930 -89334.4173 -4.0903 0.0000 0.0000 0.0000 -75217.1134 0.0000 -75217.1134 -75217.1134 0.0000 -2610.3533 -2644.1015 369451.9076 -2610.3533 -2644.1015 PRESSURE: 203 -2875.45 57.4309 -242.96 57.4309 -3116.2 149.629 -242.96 149.629 -2094.81 GPRESSURE: 203 -2799.82 -42.199 -304.603 60.0479 -3222.65 98.0967 -245.621 234.443 -2007.65 ENERGY: 203 2630.6530 5117.4733 6505.0835 36.6247 -89560.1579 71.8186 0.0000 0.0000 0.0000 -75198.5049 0.0000 -75198.5049 -75198.5049 0.0000 -2695.4858 -2676.7068 369451.9076 -2695.4858 -2676.7068 LINE MINIMIZER BRACKET: DX 0.000427277 0.000854554 DU -179.608 18.6086 DUDX -544645 -291650 409474 PRESSURE: 204 -2838.48 17.9871 -234.383 17.9871 -3052.29 141.27 -234.383 141.27 -2075.52 GPRESSURE: 204 -2808.86 -66.0303 -300.127 17.6994 -3160.52 102.633 -243.482 180.255 -2080.83 ENERGY: 204 2515.6037 5092.6980 6510.8905 33.2006 -89439.2673 6.1973 0.0000 0.0000 0.0000 -75280.6772 0.0000 -75280.6772 -75280.6772 0.0000 -2655.4283 -2683.4012 369451.9076 -2655.4283 -2683.4012 LINE MINIMIZER BRACKET: DX 0.000397591 0.000456963 DU -63.5638 82.1723 DUDX -291650 -18787.1 409474 PRESSURE: 205 -2841.93 21.4686 -235.244 21.4686 -3059.02 141.542 -235.244 141.542 -2080.78 GPRESSURE: 205 -2809.71 -64.0236 -301.686 21.0759 -3167.37 101.851 -244.778 182.998 -2081.96 ENERGY: 205 2524.1015 5093.3496 6510.2501 33.5017 -89451.3397 9.4042 0.0000 0.0000 0.0000 -75280.7326 0.0000 -75280.7326 -75280.7326 0.0000 -2660.5774 -2686.3463 369451.9076 -2660.5774 -2686.3463 LINE MINIMIZER BRACKET: DX 4.56963e-05 0.000411267 DU -0.0553885 82.2277 DUDX -18787.1 16754.3 409474 PRESSURE: 206 -2840.3 19.8278 -234.856 19.8278 -3055.88 141.412 -234.856 141.412 -2078.38 GPRESSURE: 206 -2809.34 -64.9715 -300.988 19.4776 -3164.18 102.225 -244.204 181.68 -2081.58 ENERGY: 206 2520.0577 5092.9946 6510.5472 33.3601 -89445.7097 7.8416 0.0000 0.0000 0.0000 -75280.9084 0.0000 -75280.9084 -75280.9084 0.0000 -2658.1886 -2685.0344 369451.9076 -2658.1886 -2685.0344 LINE MINIMIZER BRACKET: DX 2.43896e-05 2.13067e-05 DU -0.231233 0.175845 DUDX -18787.1 40.2518 16754.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.05715e+06 TO 1057.15 PRESSURE: 207 -2896.89 34.4248 -204.414 34.4248 -3107.81 135.748 -204.414 135.748 -2061.79 GPRESSURE: 207 -2861.03 -53.3717 -249.799 25.2805 -3224 107.049 -193.656 208.775 -2006.81 ENERGY: 207 2467.2417 5056.8811 6503.7717 32.3746 -89574.6432 32.6577 0.0000 0.0000 0.0000 -75481.7164 0.0000 -75481.7164 -75481.7164 0.0000 -2688.8279 -2697.2788 369451.9076 -2688.8279 -2697.2788 PRESSURE: 208 -2970.01 54.5572 -129.873 54.5572 -3176.37 152.024 -129.873 152.024 -1931.94 GPRESSURE: 208 -2891.15 -13.9381 -95.5472 43.2501 -3273.34 161.897 -36.6341 313.45 -1635.09 ENERGY: 208 2474.6528 5046.5366 6497.5714 31.6130 -89703.8786 129.7688 0.0000 0.0000 0.0000 -75523.7358 0.0000 -75523.7358 -75523.7358 0.0000 -2692.7746 -2599.8615 369451.9076 -2692.7746 -2599.8615 PRESSURE: 209 -3197.93 102.832 306.647 102.832 -3368.38 414.964 306.647 414.964 858.742 GPRESSURE: 209 -2839.08 214.14 884.658 184.272 -3264.9 821.912 1838.27 1879.96 5124.1 ENERGY: 209 2687.2759 5100.1870 6487.3238 30.7462 -89963.8242 1495.7229 0.0000 0.0000 0.0000 -74162.5684 0.0000 -74162.5684 -74162.5684 0.0000 -1902.5218 -326.6283 369451.9076 -1902.5218 -326.6283 LINE MINIMIZER BRACKET: DX 0.000346098 0.000692196 DU -42.0194 1361.17 DUDX -388960 214160 5.13799e+06 PRESSURE: 210 -2945.32 47.3058 -161.76 47.3058 -3152.56 142.776 -161.76 142.776 -1998.57 GPRESSURE: 210 -2885.71 -31.2842 -163.206 35.1704 -3259.53 134.827 -107.773 264.703 -1815.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 2465.4991 5047.1049 6499.4852 31.8320 -89662.6242 85.0982 0.0000 0.0000 0.0000 -75533.6049 0.0000 -75533.6049 -75533.6049 0.0000 -2698.8165 -2653.4460 369451.9076 -2698.8165 -2653.4460 LINE MINIMIZER BRACKET: DX 0.000235658 0.00011044 DU -51.8884 9.86903 DUDX -388960 -26114.2 214160 PRESSURE: 211 -2948.06 48.0834 -158.61 48.0834 -3155.18 143.585 -158.61 143.585 -1992.65 GPRESSURE: 211 -2886.57 -29.5895 -156.603 35.9466 -3261.23 137.322 -100.994 269.273 -1798.6 ENERGY: 211 2466.2098 5046.9132 6499.2657 31.8061 -89667.3005 89.3176 0.0000 0.0000 0.0000 -75533.7880 0.0000 -75533.7880 -75533.7880 0.0000 -2698.6309 -2648.7997 369451.9076 -2698.6309 -2648.7997 LINE MINIMIZER BRACKET: DX 1.24877e-05 9.79521e-05 DU -0.18315 10.0522 DUDX -26114.2 -1877.23 214160 PRESSURE: 212 -2950.22 48.7105 -156.071 48.7105 -3157.26 144.262 -156.071 144.262 -1987.74 GPRESSURE: 212 -2887.2 -28.2045 -151.255 36.5889 -3262.54 139.374 -95.4801 273.012 -1785.04 ENERGY: 212 2466.8249 5046.7857 6499.0940 31.7860 -89670.9648 92.7608 0.0000 0.0000 0.0000 -75533.7134 0.0000 -75533.7134 -75533.7134 0.0000 -2698.4059 -2644.9281 369451.9076 -2698.4059 -2644.9281 LINE MINIMIZER BRACKET: DX 1.24877e-05 9.79521e-06 DU -0.18315 0.0746545 DUDX -26114.2 -1877.23 17606 PRESSURE: 213 -2948.27 48.1491 -158.36 48.1491 -3155.39 143.653 -158.36 143.653 -1992.17 GPRESSURE: 213 -2886.63 -29.4493 -156.076 36.0131 -3261.36 137.525 -100.452 269.643 -1797.27 ENERGY: 213 2466.2691 5046.8996 6499.2485 31.8041 -89667.6671 89.6566 0.0000 0.0000 0.0000 -75533.7893 0.0000 -75533.7893 -75533.7893 0.0000 -2698.6118 -2648.4218 369451.9076 -2698.6118 -2648.4218 LINE MINIMIZER BRACKET: DX 9.79521e-07 8.81569e-06 DU -0.00127274 0.0759272 DUDX -1877.23 51.8665 17606 LINE MINIMIZER REDUCING GRADIENT FROM 2.03985e+06 TO 2039.85 PRESSURE: 214 -3132.34 45.9877 -158.406 45.9877 -3301.23 128.933 -158.406 128.933 -2122.16 GPRESSURE: 214 -3062.04 -42.378 -186.321 -0.911301 -3377.34 126.061 -124.314 223.324 -1980.59 ENERGY: 214 2516.5583 5041.0267 6491.8631 29.6809 -89849.4314 42.6167 0.0000 0.0000 0.0000 -75727.6856 0.0000 -75727.6856 -75727.6856 0.0000 -2851.9125 -2806.6592 369451.9076 -2851.9125 -2806.6592 PRESSURE: 215 -3329.8 63.2053 -138.59 63.2053 -3477.84 135.939 -138.59 135.939 -2260.42 GPRESSURE: 215 -3202.23 -28.8887 -158.851 -8.08119 -3483.38 172.181 -105.873 197.182 -2089.19 ENERGY: 215 2682.7445 5080.0291 6486.0891 28.4759 -90031.9067 41.5426 0.0000 0.0000 0.0000 -75713.0257 0.0000 -75713.0257 -75713.0257 0.0000 -3022.6880 -2924.9330 369451.9076 -3022.6880 -2924.9330 LINE MINIMIZER BRACKET: DX 0.000282159 0.000282159 DU -193.896 14.66 DUDX -2.03985e+06 -350699 506534 PRESSURE: 216 -3217.19 50.8283 -152.936 50.8283 -3375.56 127.333 -152.936 127.333 -2188.21 GPRESSURE: 216 -3128.06 -39.429 -181.962 -8.09696 -3425.21 136.501 -122.64 207.896 -2047.12 ENERGY: 216 2575.0763 5052.1601 6489.1288 29.0502 -89928.8358 32.8219 0.0000 0.0000 0.0000 -75750.5985 0.0000 -75750.5985 -75750.5985 0.0000 -2926.9865 -2866.7999 369451.9076 -2926.9865 -2866.7999 LINE MINIMIZER BRACKET: DX 0.000122875 0.000159284 DU -22.9128 37.5728 DUDX -350699 -14552.2 506534 PRESSURE: 217 -3228.33 51.7529 -151.92 51.7529 -3385.56 127.525 -151.92 127.525 -2196.52 GPRESSURE: 217 -3136.07 -38.6986 -180.589 -8.57753 -3431.27 138.757 -121.78 206.276 -2054.16 ENERGY: 217 2584.2484 5054.2475 6488.7987 28.9807 -89939.1429 32.4032 0.0000 0.0000 0.0000 -75750.4644 0.0000 -75750.4644 -75750.4644 0.0000 -2936.8004 -2873.8309 369451.9076 -2936.8004 -2873.8309 LINE MINIMIZER BRACKET: DX 0.000122875 1.59284e-05 DU -22.9128 0.134047 DUDX -350699 -14552.2 32427.2 PRESSURE: 218 -3220.71 51.1218 -152.621 51.1218 -3378.72 127.38 -152.621 127.38 -2190.87 GPRESSURE: 218 -3130.61 -39.1978 -181.547 -8.25231 -3427.14 137.188 -122.384 207.37 -2049.42 ENERGY: 218 2577.9430 5052.8050 6489.0236 29.0279 -89932.1060 32.6643 0.0000 0.0000 0.0000 -75750.6422 0.0000 -75750.6422 -75750.6422 0.0000 -2930.1021 -2869.0560 369451.9076 -2930.1021 -2869.0560 LINE MINIMIZER BRACKET: DX 5.04604e-06 1.08823e-05 DU -0.0437025 0.177749 DUDX -14552.2 233.42 32427.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.47908e+06 TO 1479.08 PRESSURE: 219 -3278.2 51.658 -158.318 51.658 -3454.4 127.226 -158.318 127.226 -2269.89 GPRESSURE: 219 -3171.49 -40.2166 -190.162 -13.6357 -3477.79 146.295 -138.599 183.328 -2156.94 ENERGY: 219 2563.5613 5053.9258 6486.1555 28.5027 -90014.8610 9.6833 0.0000 0.0000 0.0000 -75873.0325 0.0000 -75873.0325 -75873.0325 0.0000 -3000.8298 -2935.4069 369451.9076 -3000.8298 -2935.4069 PRESSURE: 220 -3336.95 54.175 -158.422 54.175 -3535.2 132.099 -158.422 132.099 -2331.41 GPRESSURE: 220 -3203.42 -37.4581 -185.404 -14.5721 -3525.56 165.48 -141.549 168.885 -2218.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 2559.3259 5062.5550 6483.5401 28.0649 -90097.9287 3.7181 0.0000 0.0000 0.0000 -75960.7248 0.0000 -75960.7248 -75960.7248 0.0000 -3067.8543 -2982.5201 369451.9076 -3067.8543 -2982.5201 PRESSURE: 221 -3458.53 62.4325 -154.313 62.4325 -3709.21 149.812 -154.313 149.812 -2399.82 GPRESSURE: 221 -3245.11 -25.8883 -160.481 -8.68188 -3612.66 219.543 -128.952 150.509 -2225.79 ENERGY: 221 2584.9210 5099.8146 6478.9322 27.4472 -90264.5191 44.3302 0.0000 0.0000 0.0000 -76029.0740 0.0000 -76029.0740 -76029.0740 0.0000 -3189.1881 -3027.8560 369451.9076 -3189.1881 -3027.8560 PRESSURE: 222 -3440.65 250.085 -402.145 250.085 -3846.62 121.529 -402.145 121.529 -1934.88 GPRESSURE: 222 -2973.7 187.435 -459.538 208.2 -3483.74 298.757 -274.458 -28.4223 -1189.82 ENERGY: 222 2817.9144 5235.8707 6470.5145 27.2139 -90600.1415 744.2430 0.0000 0.0000 0.0000 -75304.3850 0.0000 -75304.3850 -75304.3850 0.0000 -3074.0466 -2549.0868 369451.9076 -3074.0466 -2549.0868 LINE MINIMIZER BRACKET: DX 0.000307722 0.000615444 DU -68.3492 724.689 DUDX -458997 40763 3.34716e+06 PRESSURE: 223 -3446.38 61.3391 -154.454 61.3391 -3691.42 147.78 -154.454 147.78 -2397.18 GPRESSURE: 223 -3242.45 -27.4069 -163.117 -9.79577 -3604.73 213.427 -130.647 152.389 -2232.78 ENERGY: 223 2580.0841 5095.0183 6479.3646 27.4936 -90247.8451 36.4495 0.0000 0.0000 0.0000 -76029.4350 0.0000 -76029.4350 -76029.4350 0.0000 -3178.3289 -3026.6525 369451.9076 -3178.3289 -3026.6525 LINE MINIMIZER BRACKET: DX 0.00027695 3.07722e-05 DU -68.7101 0.360937 DUDX -458997 -18179.1 40763 PRESSURE: 224 -3450.11 61.6637 -154.396 61.6637 -3696.83 148.394 -154.396 148.394 -2398.12 GPRESSURE: 224 -3243.33 -26.9551 -162.307 -9.47145 -3607.16 215.268 -130.132 151.828 -2230.88 ENERGY: 224 2581.4962 5096.4528 6479.2327 27.4792 -90252.9218 38.7344 0.0000 0.0000 0.0000 -76029.5265 0.0000 -76029.5265 -76029.5265 0.0000 -3181.6845 -3027.1244 369451.9076 -3181.6845 -3027.1244 LINE MINIMIZER BRACKET: DX 9.35207e-06 2.14201e-05 DU -0.0915362 0.452473 DUDX -18179.1 -598.483 40763 LINE MINIMIZER REDUCING GRADIENT FROM 1.38128e+06 TO 1381.28 PRESSURE: 225 -3512.28 51.2316 -178.639 51.2316 -3814.09 103.64 -178.639 103.64 -2552.27 GPRESSURE: 225 -3260.05 -21.9052 -187.63 -20.357 -3663.02 152.643 -165.215 98.4559 -2416.8 ENERGY: 225 2579.2459 5117.8477 6474.4293 27.3597 -90405.4680 15.3000 0.0000 0.0000 0.0000 -76191.2853 0.0000 -76191.2853 -76191.2853 0.0000 -3292.8791 -3113.2869 369451.9076 -3292.8791 -3113.2869 PRESSURE: 226 -3573.83 73.4298 -187.023 73.4298 -3869.41 82.5397 -187.023 82.5397 -2710.82 GPRESSURE: 226 -3245.82 31.5147 -184.19 5.15093 -3598.57 129.996 -180.917 66.2029 -2567.62 ENERGY: 226 2632.2644 5159.1406 6470.1503 27.3822 -90558.9379 63.7179 0.0000 0.0000 0.0000 -76206.2826 0.0000 -76206.2826 -76206.2826 0.0000 -3384.6891 -3137.3385 369451.9076 -3384.6891 -3137.3385 PRESSURE: 227 -2345.34 3154.88 1109.24 3154.88 11265.2 2851.19 1109.24 2851.19 201.587 GPRESSURE: 227 -2283.96 8674.42 587.984 2724.03 30013.7 2948.26 459.876 8982.37 -1886.03 ENERGY: 227 2921.0400 5286.8580 6460.7695 27.9007 -90868.1540 9057.9499 0.0000 0.0000 0.0000 -67113.6359 0.0000 -67113.6359 -67113.6359 0.0000 3040.4731 8614.5567 369451.9076 3040.4731 8614.5567 LINE MINIMIZER BRACKET: DX 0.000277209 0.000554417 DU -14.9973 9092.65 DUDX -354863 372298 1.04951e+08 PRESSURE: 228 -3549.22 56.2423 -186.044 56.2423 -3864.83 87.5387 -186.044 87.5387 -2641.39 GPRESSURE: 228 -3258.4 -4.15625 -190.33 -14.0774 -3661.49 132.393 -177.029 76.3558 -2505.34 ENERGY: 228 2602.2317 5139.0209 6472.0102 27.3543 -90491.8559 27.4875 0.0000 0.0000 0.0000 -76223.7512 0.0000 -76223.7512 -76223.7512 0.0000 -3351.8138 -3141.7459 369451.9076 -3351.8138 -3141.7459 LINE MINIMIZER BRACKET: DX 0.00015619 0.000121018 DU -32.4659 17.4687 DUDX -354863 -40195.1 372298 PRESSURE: 229 -3552.24 57.3378 -186.397 57.3378 -3867.57 86.623 -186.397 86.623 -2649.01 GPRESSURE: 229 -3257.69 -1.61172 -190.085 -12.8116 -3658.55 131.417 -177.709 74.8845 -2512.43 ENERGY: 229 2604.9782 5141.0620 6471.8092 27.3559 -90499.1798 29.8888 0.0000 0.0000 0.0000 -76224.0857 0.0000 -76224.0857 -76224.0857 0.0000 -3356.2733 -3142.8879 369451.9076 -3356.2733 -3142.8879 LINE MINIMIZER BRACKET: DX 1.31795e-05 0.000107839 DU -0.334461 17.8031 DUDX -40195.1 -6192.74 372298 PRESSURE: 230 -3554.64 58.3394 -186.632 58.3394 -3869.49 85.9258 -186.632 85.9258 -2655.24 GPRESSURE: 230 -3256.98 0.648475 -189.803 -11.6626 -3655.6 130.718 -178.208 73.7291 -2518.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 2607.3200 5142.7601 6471.6447 27.3575 -90505.1543 32.0737 0.0000 0.0000 0.0000 -76223.9983 0.0000 -76223.9983 -76223.9983 0.0000 -3359.7930 -3143.5831 369451.9076 -3359.7930 -3143.5831 LINE MINIMIZER BRACKET: DX 1.31795e-05 1.07839e-05 DU -0.334461 0.087338 DUDX -40195.1 -6192.74 23060.9 PRESSURE: 231 -3552.77 57.5443 -186.455 57.5443 -3868.01 86.4665 -186.455 86.4665 -2650.37 GPRESSURE: 231 -3257.54 -1.1388 -190.033 -12.5735 -3657.95 131.256 -177.825 74.6294 -2513.68 ENERGY: 231 2605.4783 5141.4278 6471.7736 27.3562 -90500.4761 30.3448 0.0000 0.0000 0.0000 -76224.0954 0.0000 -76224.0954 -76224.0954 0.0000 -3357.0466 -3143.0578 369451.9076 -3357.0466 -3143.0578 LINE MINIMIZER BRACKET: DX 2.33639e-06 8.4475e-06 DU -0.00972517 0.0970632 DUDX -6192.74 31.3666 23060.9 LINE MINIMIZER REDUCING GRADIENT FROM 980798 TO 980.798 PRESSURE: 232 -3544.86 85.4002 -169.504 85.4002 -3735.69 83.3823 -169.504 83.3823 -2729.63 GPRESSURE: 232 -3253.85 73.7899 -167.348 14.7177 -3432.31 132.315 -179.211 61.0012 -2641.24 ENERGY: 232 2578.1804 5139.7018 6467.4496 27.3767 -90621.5315 95.1535 0.0000 0.0000 0.0000 -76313.6695 0.0000 -76313.6695 -76313.6695 0.0000 -3336.7280 -3109.1356 369451.9076 -3336.7280 -3109.1356 PRESSURE: 233 -3485.04 256.493 -126.728 256.493 -2929.51 164.588 -126.728 164.588 -2680.44 GPRESSURE: 233 -3193.2 472.706 -113.651 148.961 -1961.94 256.885 -189.846 186.149 -2674.09 ENERGY: 233 2594.5836 5138.2084 6463.2046 27.5114 -90743.1488 570.4875 0.0000 0.0000 0.0000 -75949.1533 0.0000 -75949.1533 -75949.1533 0.0000 -3031.6660 -2609.7443 369451.9076 -3031.6660 -2609.7443 LINE MINIMIZER BRACKET: DX 0.00028446 0.00028446 DU -89.5741 364.516 DUDX -980798 132842 3.28814e+06 PRESSURE: 234 -3547.11 76.3258 -173.002 76.3258 -3773.1 81.1093 -173.002 81.1093 -2722.13 GPRESSURE: 234 -3256.55 53.0735 -172.519 6.26684 -3497.38 127.113 -179.471 60.6028 -2627.62 ENERGY: 234 2579.5840 5139.7668 6468.1016 27.3666 -90603.5302 73.1987 0.0000 0.0000 0.0000 -76315.5126 0.0000 -76315.5126 -76315.5126 0.0000 -3347.4504 -3127.1837 369451.9076 -3347.4504 -3127.1837 LINE MINIMIZER BRACKET: DX 0.000242261 4.21995e-05 DU -91.4172 1.84311 DUDX -980798 -39593.1 132842 PRESSURE: 235 -3546.64 78.2648 -172.205 78.2648 -3765.07 81.5504 -172.205 81.5504 -2724.07 GPRESSURE: 235 -3255.99 57.5379 -171.352 8.0936 -3483.46 128.16 -179.407 60.5815 -2631.01 ENERGY: 235 2579.1644 5139.7479 6467.9469 27.3688 -90607.7953 77.8586 0.0000 0.0000 0.0000 -76315.7088 0.0000 -76315.7088 -76315.7088 0.0000 -3345.2600 -3123.4878 369451.9076 -3345.2600 -3123.4878 LINE MINIMIZER BRACKET: DX 1.00326e-05 3.21669e-05 DU -0.196176 2.03928 DUDX -39593.1 -1542.66 132842 PRESSURE: 236 -3546.47 78.9155 -171.942 78.9155 -3762.38 81.7087 -171.942 81.7087 -2724.66 GPRESSURE: 236 -3255.79 59.03 -170.967 8.7041 -3478.8 128.524 -179.383 60.5927 -2632.06 ENERGY: 236 2579.0412 5139.7424 6467.8973 27.3695 -90609.1552 79.4228 0.0000 0.0000 0.0000 -76315.6821 0.0000 -76315.6821 -76315.6821 0.0000 -3344.5030 -3122.2185 369451.9076 -3344.5030 -3122.2185 LINE MINIMIZER BRACKET: DX 1.00326e-05 3.21669e-06 DU -0.196176 0.0266552 DUDX -39593.1 -1542.66 11021.3 PRESSURE: 237 -3546.63 78.3296 -172.178 78.3296 -3764.81 81.5672 -172.178 81.5672 -2724.13 GPRESSURE: 237 -3255.98 57.6864 -171.313 8.15459 -3483 128.197 -179.404 60.5833 -2631.11 ENERGY: 237 2579.1519 5139.7473 6467.9419 27.3688 -90607.9326 78.0134 0.0000 0.0000 0.0000 -76315.7092 0.0000 -76315.7092 -76315.7092 0.0000 -3345.1867 -3123.3640 369451.9076 -3345.1867 -3123.3640 LINE MINIMIZER BRACKET: DX 3.21669e-07 2.89502e-06 DU -0.000469875 0.0271251 DUDX -1542.66 -294.589 11021.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.14164e+06 TO 1141.64 PRESSURE: 238 -3539.29 66.1277 -165.398 66.1277 -3712.5 83.9173 -165.398 83.9173 -2733 GPRESSURE: 238 -3269.11 57.7209 -161.442 -12.1086 -3423.72 123.499 -182.397 49.1877 -2667.99 ENERGY: 238 2564.4347 5131.3726 6465.3423 27.3131 -90668.9927 98.2663 0.0000 0.0000 0.0000 -76382.2636 0.0000 -76382.2636 -76382.2636 0.0000 -3328.2627 -3120.2729 369451.9076 -3328.2627 -3120.2729 PRESSURE: 239 -3533.07 53.5448 -159.859 53.5448 -3651.09 92.7404 -159.859 92.7404 -2724.83 GPRESSURE: 239 -3276.77 63.6606 -151.285 -40.7419 -3338.97 120.225 -196.501 42.7046 -2684.97 ENERGY: 239 2567.7474 5121.5483 6462.8406 27.2881 -90730.2034 140.1692 0.0000 0.0000 0.0000 -76410.6098 0.0000 -76410.6098 -76410.6098 0.0000 -3302.9989 -3100.2347 369451.9076 -3302.9989 -3100.2347 PRESSURE: 240 -3514.54 12.2762 -169.062 12.2762 -3406.58 134.587 -169.062 134.587 -2628.11 GPRESSURE: 240 -3230.55 42.1538 -146.146 -179.196 -2878.62 96.8627 -286.951 -40.5791 -2653.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2631.7610 5104.1374 6457.3781 27.3319 -90853.1912 348.0609 0.0000 0.0000 0.0000 -76284.5218 0.0000 -76284.5218 -76284.5218 0.0000 -3183.0776 -2920.9095 369451.9076 -3183.0776 -2920.9095 LINE MINIMIZER BRACKET: DX 0.000114355 0.000228709 DU -28.3463 126.088 DUDX -420229 -59065.4 1.39439e+06 PRESSURE: 241 -3531.78 50.7514 -159.059 50.7514 -3636.48 95.4809 -159.059 95.4809 -2720.69 GPRESSURE: 241 -3276.41 63.4718 -149.662 -48.1036 -3316.78 119.43 -201.093 40.992 -2685.94 ENERGY: 241 2570.6438 5119.3166 6462.3041 27.2868 -90742.4552 151.9724 0.0000 0.0000 0.0000 -76410.9314 0.0000 -76410.9314 -76410.9314 0.0000 -3296.3161 -3093.0428 369451.9076 -3296.3161 -3093.0428 LINE MINIMIZER BRACKET: DX 2.28709e-05 0.000205838 DU -0.32155 126.41 DUDX -59065.4 31480.2 1.39439e+06 PRESSURE: 242 -3532.24 51.7434 -159.313 51.7434 -3641.65 94.4859 -159.313 94.4859 -2722.26 GPRESSURE: 242 -3276.64 63.6259 -150.197 -45.4624 -3324.73 119.708 -199.436 41.6664 -2685.73 ENERGY: 242 2569.5571 5120.0895 6462.4909 27.2871 -90738.2307 147.7396 0.0000 0.0000 0.0000 -76411.0665 0.0000 -76411.0665 -76411.0665 0.0000 -3298.7171 -3095.6967 369451.9076 -3298.7171 -3095.6967 LINE MINIMIZER BRACKET: DX 1.49659e-05 7.90502e-06 DU -0.456674 0.135124 DUDX -59065.4 -842.72 31480.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.63787e+06 TO 1637.87 PRESSURE: 243 -3523.77 10.1273 -162.929 10.1273 -3651.41 102.364 -162.929 102.364 -2704.96 GPRESSURE: 243 -3278.88 2.21265 -147.541 -113.898 -3342.29 98.2828 -220.025 14.2771 -2695.02 ENERGY: 243 2587.4071 5097.5798 6458.7489 27.1629 -90812.8412 162.1036 0.0000 0.0000 0.0000 -76479.8389 0.0000 -76479.8389 -76479.8389 0.0000 -3293.3779 -3105.3972 369451.9076 -3293.3779 -3105.3972 PRESSURE: 244 -3507.76 -27.2719 -170.223 -27.2719 -3557.99 106.951 -170.223 106.951 -2679.19 GPRESSURE: 244 -3252.61 -57.2689 -141.701 -205.718 -3101.06 64.8077 -242.86 -37.2707 -2694.3 ENERGY: 244 2634.4176 5082.8269 6455.0605 27.0752 -90887.7814 245.3170 0.0000 0.0000 0.0000 -76443.0843 0.0000 -76443.0843 -76443.0843 0.0000 -3248.3147 -3015.9896 369451.9076 -3248.3147 -3015.9896 LINE MINIMIZER BRACKET: DX 9.07783e-05 9.07783e-05 DU -68.7724 36.7546 DUDX -1.63787e+06 -225209 1.1123e+06 PRESSURE: 245 -3521.57 3.66688 -163.955 3.66688 -3643.98 103.78 -163.955 103.78 -2700.76 GPRESSURE: 245 -3276.47 -7.60551 -146.786 -127.106 -3322.89 94.1096 -224.002 7.22758 -2695.49 ENERGY: 245 2593.6799 5094.2688 6458.0824 27.1446 -90826.2063 171.2159 0.0000 0.0000 0.0000 -76481.8147 0.0000 -76481.8147 -76481.8147 0.0000 -3288.7705 -3098.2836 369451.9076 -3288.7705 -3098.2836 LINE MINIMIZER BRACKET: DX 1.62231e-05 7.45552e-05 DU -1.97576 38.7304 DUDX -225209 -16606.9 1.1123e+06 PRESSURE: 246 -3520.47 0.727384 -164.452 0.727384 -3639.44 104.386 -164.452 104.386 -2698.81 GPRESSURE: 246 -3275.06 -12.1074 -146.389 -133.472 -3311.11 92.0305 -225.847 3.73677 -2695.65 ENERGY: 246 2596.8747 5092.8387 6457.7769 27.1365 -90832.3738 176.1543 0.0000 0.0000 0.0000 -76481.5927 0.0000 -76481.5927 -76481.5927 0.0000 -3286.2399 -3093.9428 369451.9076 -3286.2399 -3093.9428 LINE MINIMIZER BRACKET: DX 1.62231e-05 7.45552e-06 DU -1.97576 0.222016 DUDX -225209 -16606.9 82706.4 PRESSURE: 247 -3521.37 3.13424 -164.041 3.13424 -3643.22 103.9 -164.041 103.9 -2700.41 GPRESSURE: 247 -3276.23 -8.41707 -146.715 -128.236 -3320.92 93.7555 -224.329 6.62377 -2695.51 ENERGY: 247 2594.2374 5094.0085 6458.0277 27.1431 -90827.3080 172.0643 0.0000 0.0000 0.0000 -76481.8270 0.0000 -76481.8270 -76481.8270 0.0000 -3288.3355 -3097.5558 369451.9076 -3288.3355 -3097.5558 LINE MINIMIZER BRACKET: DX 1.3346e-06 6.12091e-06 DU -0.0123659 0.234382 DUDX -16606.9 1008.38 82706.4 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.91179e+06 TO 1911.79 PRESSURE: 248 -3539.78 -10.955 -159.35 -10.955 -3829.86 58.4246 -159.35 58.4246 -2784.73 GPRESSURE: 248 -3374.37 -18.7517 -146.057 -52.7028 -3703.13 78.4063 -164.316 40.751 -2762.07 ENERGY: 248 2540.4540 5042.2649 6456.9481 26.7622 -90842.6401 4.2441 0.0000 0.0000 0.0000 -76771.9667 0.0000 -76771.9667 -76771.9667 0.0000 -3384.7938 -3279.8573 369451.9076 -3384.7938 -3279.8573 PRESSURE: 249 -3534.02 -29.4872 -174.075 -29.4872 -3881.93 56.2227 -174.075 56.2227 -2796.86 GPRESSURE: 249 -3420.16 -22.044 -160.299 -46.7972 -3814.28 83.2201 -171.67 52.8884 -2776.99 ENERGY: 249 2537.6355 5005.5576 6455.9535 26.4437 -90857.8718 -48.4693 0.0000 0.0000 0.0000 -76880.7508 0.0000 -76880.7508 -76880.7508 0.0000 -3404.2689 -3337.1429 369451.9076 -3404.2689 -3337.1429 PRESSURE: 250 -3501.86 -60.8092 -211.432 -60.8092 -3947.16 62.2711 -211.432 62.2711 -2820.54 GPRESSURE: 250 -3462.62 -36.6197 -195.746 -58.8151 -3921.32 105.527 -201.055 80.078 -2792.25 TIMING: 250 CPU: 3.22514, 0.0114953/step Wall: 3.22514, 0.0114954/step, 0.0119743 hours remaining, 3587.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 2684.6207 4978.8136 6454.3063 25.9995 -90888.2080 -85.9450 0.0000 0.0000 0.0000 -76830.4130 0.0000 -76830.4130 -76830.4130 0.0000 -3423.1859 -3392.0620 369451.9076 -3423.1859 -3392.0620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -108.784 50.3379 DUDX -664972 -222334 396827 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, 3587.641 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=250) takes 0.003 seconds, 3587.641 MB of memory in use PRESSURE: 251 -3524.42 -41.5579 -186.475 -41.5579 -3904.83 58.4149 -186.475 58.4149 -2802.45 GPRESSURE: 251 -3439.56 -26.0702 -172.019 -49.7438 -3859.07 89.9089 -181.533 61.7031 -2783.13 ENERGY: 251 2565.7462 4989.1438 6455.3303 26.2598 -90868.4305 -67.3828 0.0000 0.0000 0.0000 -76899.3332 0.0000 -76899.3332 -76899.3332 0.0000 -3410.5669 -3360.5881 369451.9076 -3410.5669 -3360.5881 LINE MINIMIZER BRACKET: DX 0.000177507 0.000334493 DU -18.5823 68.9202 DUDX -222334 8586.78 396827 PRESSURE: 252 -3525.5 -40.3922 -185.199 -40.3922 -3902.68 58.1683 -185.199 58.1683 -2801.83 GPRESSURE: 252 -3437.91 -25.5986 -170.813 -49.341 -3855.17 89.1708 -180.507 60.7861 -2782.59 ENERGY: 252 2561.8318 4990.4485 6455.3900 26.2768 -90867.3900 -65.8595 0.0000 0.0000 0.0000 -76899.3023 0.0000 -76899.3023 -76899.3023 0.0000 -3410.0031 -3358.5576 369451.9076 -3410.0031 -3358.5576 LINE MINIMIZER BRACKET: DX 1.77507e-05 0.000334493 DU -0.0308714 68.9202 DUDX -13355.8 8586.78 396827 LINE MINIMIZER REDUCING GRADIENT FROM 632653 TO 632.653 PRESSURE: 253 -3513.61 -36.5124 -178.162 -36.5124 -3879.32 52.0805 -178.162 52.0805 -2800.1 GPRESSURE: 253 -3443.53 -26.9127 -166.268 -51.043 -3842.23 82.249 -175.789 54.7343 -2782.63 ENERGY: 253 2513.4026 4960.2501 6454.4022 26.2946 -90882.5038 -75.5113 0.0000 0.0000 0.0000 -77003.6655 0.0000 -77003.6655 -77003.6655 0.0000 -3397.6779 -3356.1304 369451.9076 -3397.6779 -3356.1304 PRESSURE: 254 -3503.29 -32.3334 -171.292 -32.3334 -3859.93 45.3719 -171.292 45.3719 -2799.88 GPRESSURE: 254 -3448.94 -28.558 -161.921 -52.8889 -3831.04 75.1552 -171.117 48.6762 -2782.88 ENERGY: 254 2480.3235 4934.0815 6453.4558 26.3312 -90897.6364 -83.9371 0.0000 0.0000 0.0000 -77087.3815 0.0000 -77087.3815 -77087.3815 0.0000 -3387.7007 -3354.2862 369451.9076 -3387.7007 -3354.2862 PRESSURE: 255 -3488.13 -23.2354 -158.18 -23.2354 -3833.01 30.1036 -158.18 30.1036 -2804.56 GPRESSURE: 255 -3459.92 -32.7994 -154.015 -56.9888 -3813.99 60.6256 -162.108 36.7671 -2784.55 ENERGY: 255 2459.8867 4894.0116 6451.7090 26.4575 -90927.9974 -97.6486 0.0000 0.0000 0.0000 -77193.5813 0.0000 -77193.5813 -77193.5813 0.0000 -3375.2361 -3352.8227 369451.9076 -3375.2361 -3352.8227 PRESSURE: 256 -3483.38 -2.92583 -135.57 -2.92583 -3824.83 -8.04653 -135.57 -8.04653 -2836.54 GPRESSURE: 256 -3485.91 -44.9015 -142.531 -66.9744 -3800.61 31.4117 -146.712 14.3666 -2793.76 ENERGY: 256 2599.7352 4864.2437 6448.9255 26.9101 -90988.7525 -114.7661 0.0000 0.0000 0.0000 -77163.7041 0.0000 -77163.7041 -77163.7041 0.0000 -3381.5822 -3360.0936 369451.9076 -3381.5822 -3360.0936 LINE MINIMIZER BRACKET: DX 0.000362904 0.000725809 DU -106.2 29.8773 DUDX -404902 -180653 262139 PRESSURE: 257 -3481.83 -15.2471 -148.403 -15.2471 -3822.43 15.8489 -148.403 15.8489 -2813.69 GPRESSURE: 257 -3469.64 -37.1545 -148.663 -60.7395 -3805.24 48.6871 -155.42 27.4385 -2787.18 ENERGY: 257 2487.9193 4873.6787 6450.4524 26.6102 -90952.6970 -106.1447 0.0000 0.0000 0.0000 -77220.1812 0.0000 -77220.1812 -77220.1812 0.0000 -3372.6514 -3354.0192 369451.9076 -3372.6514 -3354.0192 LINE MINIMIZER BRACKET: DX 0.000295558 0.000430251 DU -26.5999 56.4771 DUDX -180653 323.278 262139 LINE MINIMIZER REDUCING GRADIENT FROM 683888 TO 683.888 PRESSURE: 258 -3493.41 -13.8532 -156.291 -13.8532 -3834.54 29.3435 -156.291 29.3435 -2818.7 GPRESSURE: 258 -3490.47 -43.4388 -160.189 -64.7679 -3827.08 61.9263 -168.762 48.346 -2800.6 ENERGY: 258 2440.8730 4829.4454 6448.3842 26.4195 -90989.2801 -118.7327 0.0000 0.0000 0.0000 -77362.8907 0.0000 -77362.8907 -77362.8907 0.0000 -3382.2165 -3372.7171 369451.9076 -3382.2165 -3372.7171 PRESSURE: 259 -3510.46 -12.8925 -164.193 -12.8925 -3854.19 41.9444 -164.193 41.9444 -2827.91 GPRESSURE: 259 -3511.83 -50.6505 -171.921 -69.134 -3852.01 74.8599 -181.847 68.6302 -2814.92 ENERGY: 259 2421.2925 4795.3119 6446.4411 26.2793 -91025.8810 -129.0356 0.0000 0.0000 0.0000 -77465.5919 0.0000 -77465.5919 -77465.5919 0.0000 -3397.5207 -3392.9197 369451.9076 -3397.5207 -3392.9197 PRESSURE: 260 -3561.5 -12.4719 -180.983 -12.4719 -3916.67 64.6295 -180.983 64.6295 -2860.58 GPRESSURE: 260 -3556.68 -67.5922 -196.652 -79.1161 -3912.28 99.6792 -207.942 106.895 -2847.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 2465.5479 4758.8632 6442.9701 26.1636 -91099.2594 -143.6408 0.0000 0.0000 0.0000 -77549.3554 0.0000 -77549.3554 -77549.3554 0.0000 -3446.2495 -3438.6789 369451.9076 -3446.2495 -3438.6789 PRESSURE: 261 -3731.31 -19.2181 -223.896 -19.2181 -4133.31 103.194 -223.896 103.194 -2990.71 GPRESSURE: 261 -3652.54 -112.163 -252.779 -104.664 -4078.26 145.669 -261.412 174.185 -2925.12 ENERGY: 261 2898.7214 4819.1442 6437.5985 26.7665 -91246.7039 -150.4962 0.0000 0.0000 0.0000 -77214.9694 0.0000 -77214.9694 -77214.9694 0.0000 -3618.4447 -3551.9710 369451.9076 -3618.4447 -3551.9710 LINE MINIMIZER BRACKET: DX 0.000475417 0.000950833 DU -83.7635 334.386 DUDX -347488 -3350.04 713635 PRESSURE: 262 -3574.41 -12.6208 -184.61 -12.6208 -3932.88 68.8417 -184.61 68.8417 -2869.58 GPRESSURE: 262 -3565.97 -71.3502 -201.833 -81.3008 -3926.1 104.498 -213.189 114.178 -2854.1 ENERGY: 262 2487.9330 4756.8441 6442.3381 26.1693 -91113.9560 -145.6708 0.0000 0.0000 0.0000 -77546.3423 0.0000 -77546.3423 -77546.3423 0.0000 -3458.9583 -3448.7233 369451.9076 -3458.9583 -3448.7233 LINE MINIMIZER BRACKET: DX 0.000475417 9.50833e-05 DU -83.7635 3.01307 DUDX -347488 -3350.04 66615 PRESSURE: 263 -3562.75 -12.4866 -181.342 -12.4866 -3918.23 65.0509 -181.342 65.0509 -2861.43 GPRESSURE: 263 -3557.6 -67.9667 -197.168 -79.3358 -3913.62 100.159 -208.468 107.626 -2847.77 ENERGY: 263 2467.5815 4758.5810 6442.9061 26.1637 -91100.7240 -143.8568 0.0000 0.0000 0.0000 -77549.3486 0.0000 -77549.3486 -77549.3486 0.0000 -3447.4704 -3439.6645 369451.9076 -3447.4704 -3439.6645 LINE MINIMIZER BRACKET: DX 0.000475417 9.50833e-06 DU -83.7635 0.00683848 DUDX -347488 -3350.04 3629.86 PRESSURE: 264 -3562.01 -12.4739 -181.132 -12.4739 -3917.31 64.8019 -181.132 64.8019 -2860.93 GPRESSURE: 264 -3557.06 -67.7421 -196.866 -79.2026 -3912.83 99.8751 -208.16 107.194 -2847.36 ENERGY: 264 2466.3795 4758.7449 6442.9438 26.1636 -91099.8639 -143.7301 0.0000 0.0000 0.0000 -77549.3623 0.0000 -77549.3623 -77549.3623 0.0000 -3446.7526 -3439.0859 369451.9076 -3446.7526 -3439.0859 LINE MINIMIZER BRACKET: DX 3.9139e-06 5.59443e-06 DU -0.00687355 0.013712 DUDX -3350.04 -477.345 3629.86 LINE MINIMIZER REDUCING GRADIENT FROM 622606 TO 622.606 PRESSURE: 265 -3591.66 -32.5838 -166.091 -32.5838 -3863.4 72.7113 -166.091 72.7113 -2892.97 GPRESSURE: 265 -3608.59 -66.2232 -180.036 -77.4237 -3890.3 109.591 -190.683 120.439 -2894.01 ENERGY: 265 2415.9394 4705.5955 6437.2373 25.8647 -91189.5649 -152.4859 0.0000 0.0000 0.0000 -77757.4139 0.0000 -77757.4139 -77757.4139 0.0000 -3449.3433 -3464.3030 369451.9076 -3449.3433 -3464.3030 PRESSURE: 266 -3632.33 -52.8791 -151.989 -52.8791 -3805.32 80.4955 -151.989 80.4955 -2935.84 GPRESSURE: 266 -3657.73 -65.434 -163.662 -80.5406 -3844.66 123.769 -176.676 135.214 -2935.2 ENERGY: 266 2413.0122 4683.9498 6431.9820 25.6197 -91279.7856 -142.0701 0.0000 0.0000 0.0000 -77867.2920 0.0000 -77867.2920 -77867.2920 0.0000 -3457.8295 -3479.1978 369451.9076 -3457.8295 -3479.1978 PRESSURE: 267 -3749.16 -88.555 -123.843 -88.555 -3584.72 165.21 -123.843 165.21 -2984.95 GPRESSURE: 267 -3759.47 -57.2992 -127.984 -176.544 -3549.78 274.639 -226.258 274.19 -2905.92 ENERGY: 267 2560.1295 4738.8984 6423.6874 25.2714 -91461.5338 6.9985 0.0000 0.0000 0.0000 -77706.5487 0.0000 -77706.5487 -77706.5487 0.0000 -3439.6112 -3405.0555 369451.9076 -3439.6112 -3405.0555 LINE MINIMIZER BRACKET: DX 0.000455323 0.000910647 DU -109.878 160.743 DUDX -352468 -124925 581504 PRESSURE: 268 -3652.57 -61.2596 -146.447 -61.2596 -3777.28 85.3628 -146.447 85.3628 -2954.93 GPRESSURE: 268 -3677.92 -65.1503 -157.024 -85.2319 -3815.27 133.825 -174.008 144.403 -2948.21 ENERGY: 268 2426.3152 4684.5387 6430.0182 25.5327 -91317.3161 -130.1287 0.0000 0.0000 0.0000 -77881.0400 0.0000 -77881.0400 -77881.0400 0.0000 -3461.5926 -3480.4671 369451.9076 -3461.5926 -3480.4671 LINE MINIMIZER BRACKET: DX 0.000188698 0.000721949 DU -13.748 174.491 DUDX -124925 -18914.4 581504 PRESSURE: 269 -3660.86 -64.3999 -144.366 -64.3999 -3765.44 87.8596 -144.366 87.8596 -2962.04 GPRESSURE: 269 -3685.69 -64.9622 -154.487 -87.9532 -3801.66 138.929 -173.876 148.978 -2952.01 ENERGY: 269 2433.7199 4686.2613 6429.3023 25.5015 -91331.7268 -123.9492 0.0000 0.0000 0.0000 -77880.8910 0.0000 -77880.8910 -77880.8910 0.0000 -3462.7828 -3479.7869 369451.9076 -3462.7828 -3479.7869 LINE MINIMIZER BRACKET: DX 0.000188698 7.21949e-05 DU -13.748 0.149012 DUDX -124925 -18914.4 24507 PRESSURE: 270 -3656.26 -62.6702 -145.496 -62.6702 -3772.01 86.4366 -145.496 86.4366 -2958.16 GPRESSURE: 270 -3681.41 -65.0629 -155.87 -86.3689 -3809.3 136.026 -173.865 146.378 -2950.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 2429.4933 4685.2126 6429.6931 25.5185 -91323.7972 -127.4669 0.0000 0.0000 0.0000 -77881.3467 0.0000 -77881.3467 -77881.3467 0.0000 -3462.1437 -3480.2419 369451.9076 -3462.1437 -3480.2419 LINE MINIMIZER BRACKET: DX 3.25459e-05 3.9649e-05 DU -0.306653 0.455665 DUDX -18914.4 430.864 24507 LINE MINIMIZER REDUCING GRADIENT FROM 618567 TO 618.567 PRESSURE: 271 -3705.73 -85.071 -156.57 -85.071 -3877.34 91.755 -156.57 91.755 -3046.47 GPRESSURE: 271 -3729.57 -70.587 -164.244 -82.5723 -3931.94 114.353 -169.445 140.697 -3022.23 ENERGY: 271 2420.8483 4651.5390 6424.3527 25.5535 -91421.1749 -167.8636 0.0000 0.0000 0.0000 -78066.7449 0.0000 -78066.7449 -78066.7449 0.0000 -3543.1804 -3561.2468 369451.9076 -3543.1804 -3561.2468 PRESSURE: 272 -3768.98 -107.137 -168.297 -107.137 -3949.89 93.2474 -168.297 93.2474 -3144.32 GPRESSURE: 272 -3778.51 -80.5514 -173.479 -82.7954 -3991.01 102.663 -170.283 136.822 -3086.88 ENERGY: 272 2449.4098 4636.9751 6419.8352 25.6816 -91518.9116 -178.0760 0.0000 0.0000 0.0000 -78165.0860 0.0000 -78165.0860 -78165.0860 0.0000 -3621.0650 -3618.7979 369451.9076 -3621.0650 -3618.7979 PRESSURE: 273 -3942.9 -149.816 -200.462 -149.816 -4117.77 94.3254 -200.462 94.3254 -3384.03 GPRESSURE: 273 -3879.14 -106.919 -196.788 -93.1559 -4077.16 87.1249 -183.399 136.828 -3208.63 ENERGY: 273 2625.7977 4675.4788 6412.5420 26.2441 -91716.0569 -168.8796 0.0000 0.0000 0.0000 -78144.8740 0.0000 -78144.8740 -78144.8740 0.0000 -3814.8969 -3721.6433 369451.9076 -3814.8969 -3721.6433 LINE MINIMIZER BRACKET: DX 0.000403067 0.000806134 DU -98.3411 20.212 DUDX -338089 -154642 212936 PRESSURE: 274 -3836.05 -125.02 -180.403 -125.02 -4016.03 94.0067 -180.403 94.0067 -3239.81 GPRESSURE: 274 -3821.56 -90.7423 -182.587 -85.5738 -4030.54 95.2863 -174.262 135.93 -3139.91 ENERGY: 274 2504.8501 4641.6171 6416.4612 25.8709 -91603.4918 -177.7696 0.0000 0.0000 0.0000 -78192.4620 0.0000 -78192.4620 -78192.4620 0.0000 -3697.2952 -3664.0016 369451.9076 -3697.2952 -3664.0016 LINE MINIMIZER BRACKET: DX 0.000346833 0.000459301 DU -27.376 47.588 DUDX -154642 -2379.45 212936 PRESSURE: 275 -3845.84 -127.359 -182.169 -127.359 -4025.41 94.0672 -182.169 94.0672 -3253.27 GPRESSURE: 275 -3827.33 -92.1785 -183.871 -86.0868 -4035.43 94.3985 -174.964 135.924 -3146.8 ENERGY: 275 2514.4293 4643.5417 6416.0436 25.9018 -91614.7143 -177.2934 0.0000 0.0000 0.0000 -78192.0914 0.0000 -78192.0914 -78192.0914 0.0000 -3708.1733 -3669.8532 369451.9076 -3708.1733 -3669.8532 LINE MINIMIZER BRACKET: DX 0.000346833 4.59301e-05 DU -27.376 0.370658 DUDX -154642 -2379.45 18286 PRESSURE: 276 -3837.15 -125.287 -180.599 -125.287 -4017.09 94.0096 -180.599 94.0096 -3241.33 GPRESSURE: 276 -3822.21 -90.9054 -182.73 -85.6314 -4031.1 95.1797 -174.336 135.924 -3140.7 ENERGY: 276 2505.9137 4641.8203 6416.4133 25.8744 -91604.7704 -177.7201 0.0000 0.0000 0.0000 -78192.4688 0.0000 -78192.4688 -78192.4688 0.0000 -3698.5253 -3664.6701 369451.9076 -3698.5253 -3664.6701 LINE MINIMIZER BRACKET: DX 5.22936e-06 4.07007e-05 DU -0.00681018 0.377468 DUDX -2379.45 -34.4633 18286 LINE MINIMIZER REDUCING GRADIENT FROM 548321 TO 548.321 PRESSURE: 277 -3872.03 -117.951 -187.177 -117.951 -4055.33 108.852 -187.177 108.852 -3276.24 GPRESSURE: 277 -3854.5 -92.0228 -191.215 -92.4689 -4052.78 110.04 -183.531 150.697 -3156.3 ENERGY: 277 2472.5641 4626.8351 6411.6312 25.5313 -91705.8382 -172.7556 0.0000 0.0000 0.0000 -78342.0319 0.0000 -78342.0319 -78342.0319 0.0000 -3734.5335 -3687.8582 369451.9076 -3734.5335 -3687.8582 PRESSURE: 278 -3922.15 -109.514 -194.929 -109.514 -4104.79 126.08 -194.929 126.08 -3326.82 GPRESSURE: 278 -3886.68 -93.6236 -200.947 -101.981 -4072.28 127.511 -195.946 167.72 -3173.59 ENERGY: 278 2479.9230 4629.3474 6406.9901 25.2856 -91807.4934 -162.1287 0.0000 0.0000 0.0000 -78428.0761 0.0000 -78428.0761 -78428.0761 0.0000 -3784.5881 -3710.8484 369451.9076 -3784.5881 -3710.8484 PRESSURE: 279 -4068.65 -94.2158 -216.784 -94.2158 -4225.32 173.703 -216.784 173.703 -3468.87 GPRESSURE: 279 -3947.01 -104.985 -225.26 -142.046 -4091.2 176.2 -241.204 217.154 -3205.93 ENERGY: 279 2628.3497 4684.4060 6397.6882 25.1089 -92012.8168 -114.7209 0.0000 0.0000 0.0000 -78391.9850 0.0000 -78391.9850 -78391.9850 0.0000 -3920.9481 -3748.0480 369451.9076 -3920.9481 -3748.0480 LINE MINIMIZER BRACKET: DX 0.00039129 0.000782579 DU -86.0442 36.0911 DUDX -302604 -135701 239186 PRESSURE: 280 -3969.83 -103.053 -201.798 -103.053 -4147.45 141.162 -201.798 141.162 -3373.99 GPRESSURE: 280 -3910.33 -95.8733 -209.177 -112.343 -4083.71 142.948 -208.635 182.936 -3186.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2513.5729 4642.3279 6403.5298 25.1684 -91883.8151 -149.3697 0.0000 0.0000 0.0000 -78448.5858 0.0000 -78448.5858 -78448.5858 0.0000 -3830.4226 -3726.9223 369451.9076 -3830.4226 -3726.9223 LINE MINIMIZER BRACKET: DX 0.00029204 0.000490539 DU -20.5098 56.6008 DUDX -135701 -3354.78 239186 PRESSURE: 281 -3978.67 -102.009 -203.057 -102.009 -4154.94 143.937 -203.057 143.937 -3382.63 GPRESSURE: 281 -3914.21 -96.4168 -210.631 -114.496 -4085.21 145.796 -211.142 185.784 -3188.85 ENERGY: 281 2521.6942 4645.4122 6402.9469 25.1545 -91896.6500 -146.7296 0.0000 0.0000 0.0000 -78448.1719 0.0000 -78448.1719 -78448.1719 0.0000 -3838.7459 -3729.4200 369451.9076 -3838.7459 -3729.4200 LINE MINIMIZER BRACKET: DX 0.00029204 4.90539e-05 DU -20.5098 0.413963 DUDX -135701 -3354.78 19665.3 PRESSURE: 282 -3971.04 -102.895 -201.974 -102.895 -4148.51 141.554 -201.974 141.554 -3375.2 GPRESSURE: 282 -3910.86 -95.9394 -209.38 -112.632 -4083.94 143.35 -208.983 183.338 -3187.01 ENERGY: 282 2514.6838 4642.7509 6403.4469 25.1663 -91885.6299 -149.0037 0.0000 0.0000 0.0000 -78448.5856 0.0000 -78448.5856 -78448.5856 0.0000 -3831.5850 -3727.2704 369451.9076 -3831.5850 -3727.2704 LINE MINIMIZER BRACKET: DX 0.00029204 6.97682e-06 DU -20.5098 0.000243002 DUDX -135701 -3354.78 -95.7135 PRESSURE: 283 -3969.83 -103.053 -201.798 -103.053 -4147.45 141.162 -201.798 141.162 -3373.99 GPRESSURE: 283 -3910.33 -95.8733 -209.177 -112.343 -4083.71 142.948 -208.635 182.936 -3186.72 ENERGY: 283 2513.5729 4642.3279 6403.5298 25.1684 -91883.8152 -149.3697 0.0000 0.0000 0.0000 -78448.5859 0.0000 -78448.5859 -78448.5859 0.0000 -3830.4226 -3726.9223 369451.9076 -3830.4226 -3726.9223 LINE MINIMIZER REDUCING GRADIENT FROM 607532 TO 607.532 PRESSURE: 284 -4013.91 -95.169 -196.159 -95.169 -4189.35 147.08 -196.159 147.08 -3417.74 GPRESSURE: 284 -3944.26 -104.119 -204.19 -125.465 -4110.09 149.969 -209.856 182.476 -3231.39 ENERGY: 284 2482.8117 4631.0342 6397.6930 25.3532 -91994.9505 -140.7355 0.0000 0.0000 0.0000 -78598.7939 0.0000 -78598.7939 -78598.7939 0.0000 -3873.6638 -3761.9138 369451.9076 -3873.6638 -3761.9138 PRESSURE: 285 -4074.86 -86.0202 -190.692 -86.0202 -4248.56 152.111 -190.692 152.111 -3476.4 GPRESSURE: 285 -3979.23 -112.591 -198.617 -139.392 -4138.73 156.527 -215.011 182.82 -3276.03 ENERGY: 285 2496.7815 4632.3612 6391.8789 25.6092 -92106.8549 -128.4762 0.0000 0.0000 0.0000 -78688.7003 0.0000 -78688.7003 -78688.7003 0.0000 -3933.2717 -3797.9958 369451.9076 -3933.2717 -3797.9958 PRESSURE: 286 -4249.04 -61.9534 -177.298 -61.9534 -4419.51 159.507 -177.298 159.507 -3634.2 GPRESSURE: 286 -4055.56 -126.12 -187.062 -163.968 -4199.81 156.162 -243.907 191.113 -3365.15 ENERGY: 286 2665.3470 4663.6024 6381.6497 26.3743 -92332.5877 -92.1070 0.0000 0.0000 0.0000 -78687.7213 0.0000 -78687.7213 -78687.7213 0.0000 -4100.9144 -3873.5059 369451.9076 -4100.9144 -3873.5059 LINE MINIMIZER BRACKET: DX 0.000338814 0.000677629 DU -89.9064 0.978983 DUDX -354049 -176391 182596 PRESSURE: 287 -4152.08 -75.1529 -184.769 -75.1529 -4325.02 155.898 -184.769 155.898 -3548.53 GPRESSURE: 287 -4016.07 -120.376 -191.927 -152.31 -4169.02 159.221 -225.481 184.53 -3319.9 ENERGY: 287 2556.3668 4644.3716 6385.8763 25.9421 -92218.4360 -112.8001 0.0000 0.0000 0.0000 -78718.6792 0.0000 -78718.6792 -78718.6792 0.0000 -4008.5439 -3834.9979 369451.9076 -4008.5439 -3834.9979 LINE MINIMIZER BRACKET: DX 0.000336062 0.000341567 DU -29.9789 30.9579 DUDX -176391 -1307.87 182596 PRESSURE: 288 -4160.9 -73.9496 -184.115 -73.9496 -4333.74 156.246 -184.115 156.246 -3556.59 GPRESSURE: 288 -4019.82 -121.051 -191.515 -153.645 -4172.19 159.416 -226.857 184.911 -3324.49 ENERGY: 288 2565.0385 4646.0218 6385.3550 25.9808 -92229.8115 -110.9820 0.0000 0.0000 0.0000 -78718.3974 0.0000 -78718.3974 -78718.3974 0.0000 -4017.0795 -3838.8335 369451.9076 -4017.0795 -3838.8335 LINE MINIMIZER BRACKET: DX 0.000336062 3.41567e-05 DU -29.9789 0.281788 DUDX -176391 -1307.87 17260.9 PRESSURE: 289 -4152.95 -75.0279 -184.708 -75.0279 -4325.88 155.935 -184.708 155.935 -3549.33 GPRESSURE: 289 -4016.44 -120.439 -191.889 -152.436 -4169.34 159.241 -225.619 184.568 -3320.36 ENERGY: 289 2557.2119 4644.5340 6385.8221 25.9460 -92219.5713 -112.6204 0.0000 0.0000 0.0000 -78718.6776 0.0000 -78718.6776 -78718.6776 0.0000 -4009.3882 -3835.3791 369451.9076 -4009.3882 -3835.3791 LINE MINIMIZER BRACKET: DX 0.000336062 3.41567e-06 DU -29.9789 0.0015986 DUDX -176391 -1307.87 541.161 LINE MINIMIZER REDUCING GRADIENT FROM 786531 TO 786.531 PRESSURE: 290 -4219.12 -70.6535 -185.796 -70.6535 -4373.03 158.075 -185.796 158.075 -3599.98 GPRESSURE: 290 -4069.54 -120.24 -194.119 -145.599 -4214.33 152.506 -229.586 178.497 -3388.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2546.5695 4627.4870 6379.5425 26.0548 -92351.6018 -110.5324 0.0000 0.0000 0.0000 -78882.4804 0.0000 -78882.4804 -78882.4804 0.0000 -4064.0449 -3890.7965 369451.9076 -4064.0449 -3890.7965 PRESSURE: 291 -4301.33 -64.5949 -185.569 -64.5949 -4437.34 159.897 -185.569 159.897 -3666.7 GPRESSURE: 291 -4121.71 -118.481 -195.463 -137.376 -4259.84 146.385 -232.134 174.339 -3455.71 ENERGY: 291 2560.2741 4621.5978 6373.5195 26.2072 -92484.7215 -103.8604 0.0000 0.0000 0.0000 -79006.9833 0.0000 -79006.9833 -79006.9833 0.0000 -4135.1249 -3945.7547 369451.9076 -4135.1249 -3945.7547 PRESSURE: 292 -4513.46 -47.3396 -182.635 -47.3396 -4614.78 163.375 -182.635 163.375 -3846.07 GPRESSURE: 292 -4219.16 -112.231 -191.734 -119.548 -4350.56 140.215 -232.279 170.526 -3584.36 ENERGY: 292 2659.6925 4646.8845 6362.0826 26.6433 -92754.1822 -74.6277 0.0000 0.0000 0.0000 -79133.5071 0.0000 -79133.5071 -79133.5071 0.0000 -4324.7705 -4051.3641 369451.9076 -4324.7705 -4051.3641 PRESSURE: 293 -4900.55 -74.7576 -156.383 -74.7576 -5069.84 197.358 -156.383 197.358 -4206.96 GPRESSURE: 293 -4040.17 -241.233 161.687 -218.494 -4395.07 59.3864 -199.392 287.033 -3706.56 ENERGY: 293 3155.9399 4843.1817 6344.1294 28.0491 -93306.3506 269.7282 0.0000 0.0000 0.0000 -78665.3223 0.0000 -78665.3223 -78665.3223 0.0000 -4725.7837 -4047.2657 369451.9076 -4725.7837 -4047.2657 LINE MINIMIZER BRACKET: DX 0.00056265 0.0011253 DU -126.524 468.185 DUDX -371470 -73234.1 1.29019e+06 PRESSURE: 294 -4562.48 -43.0992 -181.322 -43.0992 -4657.77 164.088 -181.322 164.088 -3888.69 GPRESSURE: 294 -4235.91 -110.938 -188.134 -115.648 -4368.3 139.665 -230.599 170.513 -3608.52 ENERGY: 294 2691.1502 4658.0291 6359.9296 26.7516 -92808.6256 -65.3493 0.0000 0.0000 0.0000 -79138.1144 0.0000 -79138.1144 -79138.1144 0.0000 -4369.6479 -4070.9090 369451.9076 -4369.6479 -4070.9090 LINE MINIMIZER BRACKET: DX 0.00011253 0.00101277 DU -4.60727 472.792 DUDX -73234.1 -7537.47 1.29019e+06 PRESSURE: 295 -4607.85 -39.1799 -179.858 -39.1799 -4698.36 164.763 -179.858 164.763 -3928.56 GPRESSURE: 295 -4249.28 -110.051 -183.241 -112.21 -4383.85 139.219 -228.405 170.863 -3629.43 ENERGY: 295 2722.8084 4669.7954 6358.0284 26.8553 -92857.7791 -55.4626 0.0000 0.0000 0.0000 -79135.7543 0.0000 -79135.7543 -79135.7543 0.0000 -4411.5914 -4087.5231 369451.9076 -4411.5914 -4087.5231 LINE MINIMIZER BRACKET: DX 0.00011253 0.000101277 DU -4.60727 2.36012 DUDX -73234.1 -7537.47 55485.3 PRESSURE: 296 -4567.98 -42.6201 -181.165 -42.6201 -4662.65 164.162 -181.165 164.162 -3893.53 GPRESSURE: 296 -4237.66 -110.807 -187.639 -115.219 -4370.23 139.604 -230.375 170.528 -3611.16 ENERGY: 296 2694.8482 4659.3789 6359.6955 26.7640 -92814.6423 -64.2272 0.0000 0.0000 0.0000 -79138.1830 0.0000 -79138.1830 -79138.1830 0.0000 -4374.7195 -4073.0149 369451.9076 -4374.7195 -4073.0149 LINE MINIMIZER BRACKET: DX 1.23759e-05 8.8901e-05 DU -0.0685789 2.4287 DUDX -7537.47 -63.4572 55485.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.10405e+06 TO 1104.05 PRESSURE: 297 -4697.83 -46.5843 -153.731 -46.5843 -4724.37 158.235 -153.731 158.235 -3940.67 GPRESSURE: 297 -4278.4 -111.455 -110.329 -98.8331 -4398.15 115.875 -165.996 144.522 -3640.9 ENERGY: 297 2641.7574 4658.3653 6346.0280 26.2946 -93120.8925 -13.9480 0.0000 0.0000 0.0000 -79462.3952 0.0000 -79462.3952 -79462.3952 0.0000 -4454.2895 -4105.8168 369451.9076 -4454.2895 -4105.8168 PRESSURE: 298 -4799.01 -156.709 -157.679 -156.709 -4768.9 162.428 -157.679 162.428 -4031.56 GPRESSURE: 298 -4172.2 -257.612 71.6702 -255.332 -4274.22 11.1574 -129.297 156.468 -3640.3 ENERGY: 298 2725.1213 4728.1080 6335.0426 26.1721 -93432.7805 191.4034 0.0000 0.0000 0.0000 -79426.9331 0.0000 -79426.9331 -79426.9331 0.0000 -4533.1579 -4028.9078 369451.9076 -4533.1579 -4028.9078 LINE MINIMIZER BRACKET: DX 0.000458804 0.000458804 DU -324.212 35.4621 DUDX -1.10405e+06 -348550 550842 PRESSURE: 299 -4741.25 -73.9255 -146.407 -73.9255 -4754.75 156.802 -146.407 156.802 -3976.07 GPRESSURE: 299 -4248.92 -146.723 -41.8982 -133.076 -4378.28 86.0032 -142.738 140.514 -3643.9 ENERGY: 299 2659.0028 4678.4189 6341.2773 26.2028 -93247.8609 45.9789 0.0000 0.0000 0.0000 -79496.9800 0.0000 -79496.9800 -79496.9800 0.0000 -4490.6884 -4090.3694 369451.9076 -4490.6884 -4090.3694 LINE MINIMIZER BRACKET: DX 0.000187765 0.00027104 DU -34.5848 70.0469 DUDX -348550 -12935.6 550842 PRESSURE: 300 -4747.01 -79.7529 -146.033 -79.7529 -4758.4 156.772 -146.033 156.772 -3981.62 GPRESSURE: 300 -4242.37 -154.402 -30.3534 -141.128 -4372.68 80.0648 -140.053 140.596 -3643.98 TIMING: 300 CPU: 3.79025, 0.0113022/step Wall: 3.79025, 0.0113022/step, 0.0116162 hours remaining, 3587.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 2663.3949 4682.2954 6340.6227 26.1943 -93266.2680 57.1181 0.0000 0.0000 0.0000 -79496.6425 0.0000 -79496.6425 -79496.6425 0.0000 -4495.6751 -4086.3454 369451.9076 -4495.6751 -4086.3454 LINE MINIMIZER BRACKET: DX 0.000187765 2.7104e-05 DU -34.5848 0.337513 DUDX -348550 -12935.6 38699 PRESSURE: 301 -4742.74 -75.3717 -146.28 -75.3717 -4755.71 156.788 -146.28 156.788 -3977.48 GPRESSURE: 301 -4247.32 -148.622 -38.9762 -135.055 -4376.94 84.5318 -142.024 140.515 -3643.94 ENERGY: 301 2660.0757 4679.3832 6341.1099 26.2006 -93252.5594 48.7524 0.0000 0.0000 0.0000 -79497.0378 0.0000 -79497.0378 -79497.0378 0.0000 -4491.9799 -4089.3996 369451.9076 -4491.9799 -4089.3996 LINE MINIMIZER BRACKET: DX 6.90492e-06 2.01991e-05 DU -0.0577197 0.395232 DUDX -12935.6 142.902 38699 LINE MINIMIZER REDUCING GRADIENT FROM 1.09438e+06 TO 1094.38 PRESSURE: 302 -4779.99 -94.4267 -160.578 -94.4267 -4721.01 153.828 -160.578 153.828 -3965.19 GPRESSURE: 302 -4336.53 -150.47 -107.873 -149.644 -4365.07 93.7551 -134.242 119.7 -3649.81 ENERGY: 302 2620.1802 4678.9653 6335.2459 26.1376 -93392.8827 62.0592 0.0000 0.0000 0.0000 -79670.2945 0.0000 -79670.2945 -79670.2945 0.0000 -4488.7273 -4117.1373 369451.9076 -4488.7273 -4117.1373 PRESSURE: 303 -4781.64 -127.346 -193.224 -127.346 -4698.02 152.042 -193.224 152.042 -3957.87 GPRESSURE: 303 -4363.6 -186.7 -166.049 -196.224 -4326.18 109.73 -109.753 108.806 -3625.64 ENERGY: 303 2631.2578 4703.3919 6329.9539 26.1334 -93534.2763 128.4652 0.0000 0.0000 0.0000 -79715.0741 0.0000 -79715.0741 -79715.0741 0.0000 -4479.1790 -4105.1406 369451.9076 -4479.1790 -4105.1406 PRESSURE: 304 -4256.15 -297.888 -639.614 -297.888 -4575.89 71.7223 -639.614 71.7223 -3617.22 GPRESSURE: 304 -4304.82 -655.253 -728.194 -706.576 -3905.89 157.527 332.535 101.203 -3140.43 ENERGY: 304 2821.1779 4816.3794 6320.8467 26.2955 -93820.8639 808.4939 0.0000 0.0000 0.0000 -79027.6704 0.0000 -79027.6704 -79027.6704 0.0000 -4149.7525 -3783.7115 369451.9076 -4149.7525 -3783.7115 LINE MINIMIZER BRACKET: DX 0.000226101 0.000452202 DU -44.7797 687.404 DUDX -507487 149464 3.97367e+06 PRESSURE: 305 -4786.38 -118.147 -182.946 -118.147 -4702.98 152.58 -182.946 152.58 -3960.43 GPRESSURE: 305 -4362.98 -174.105 -152.13 -181.365 -4338.76 106.009 -117.228 110.043 -3634.66 ENERGY: 305 2624.4065 4696.1641 6331.0451 26.1294 -93503.7647 107.6877 0.0000 0.0000 0.0000 -79718.3319 0.0000 -79718.3319 -79718.3319 0.0000 -4483.2648 -4112.1354 369451.9076 -4483.2648 -4112.1354 LINE MINIMIZER BRACKET: DX 0.000177479 4.86222e-05 DU -48.0374 3.25775 DUDX -507487 -13791.2 149464 PRESSURE: 306 -4786.03 -118.999 -183.871 -118.999 -4702.47 152.547 -183.871 152.547 -3960.2 GPRESSURE: 306 -4363.13 -175.21 -153.449 -182.698 -4337.61 106.385 -116.562 109.899 -3633.86 ENERGY: 306 2624.9793 4696.8397 6330.9349 26.1297 -93506.7851 109.5713 0.0000 0.0000 0.0000 -79718.3302 0.0000 -79718.3302 -79718.3302 0.0000 -4482.9024 -4111.5329 369451.9076 -4482.9024 -4111.5329 LINE MINIMIZER BRACKET: DX 0.000177479 4.86222e-06 DU -48.0374 0.00169283 DUDX -507487 -13791.2 1814.22 LINE MINIMIZER REDUCING GRADIENT FROM 849702 TO 849.702 PRESSURE: 307 -4709.06 -113.256 -202.567 -113.256 -4656.39 119.58 -202.567 119.58 -3912.87 GPRESSURE: 307 -4375.09 -160.664 -179.005 -203.713 -4379.43 93.4789 -77.3707 62.007 -3643.14 ENERGY: 307 2592.5758 4689.9819 6325.9376 26.4004 -93618.0988 129.8554 0.0000 0.0000 0.0000 -79853.3477 0.0000 -79853.3477 -79853.3477 0.0000 -4426.1070 -4132.5532 369451.9076 -4426.1070 -4132.5532 PRESSURE: 308 -4629.94 -96.7753 -241.347 -96.7753 -4621.11 69.5778 -241.347 69.5778 -3847.32 GPRESSURE: 308 -4393.54 -138.938 -204.297 -246.331 -4410.96 64.4348 13.7832 5.5613 -3625.7 ENERGY: 308 2601.8627 4700.6957 6321.4767 26.9564 -93730.3290 190.1422 0.0000 0.0000 0.0000 -79889.1953 0.0000 -79889.1953 -79889.1953 0.0000 -4366.1220 -4143.4028 369451.9076 -4366.1220 -4143.4028 PRESSURE: 309 -4453.11 38.3822 -515.625 38.3822 -4550.28 -184.078 -515.625 -184.078 -3397.66 GPRESSURE: 309 -4774.38 -24.4496 -379.609 -521.909 -4436.11 -109.595 779.193 -194.948 -3308.17 ENERGY: 309 2745.6931 4766.9937 6313.6920 29.1681 -93957.4011 567.0203 0.0000 0.0000 0.0000 -79534.8338 0.0000 -79534.8338 -79534.8338 0.0000 -4133.6864 -4172.8858 369451.9076 -4133.6864 -4172.8858 LINE MINIMIZER BRACKET: DX 0.000245949 0.000491898 DU -35.8476 354.362 DUDX -350451 70221.6 1.68624e+06 PRESSURE: 310 -4642.56 -100.84 -233.024 -100.84 -4626.22 79.5854 -233.024 79.5854 -3860.49 GPRESSURE: 310 -4387.59 -143.631 -199.323 -237.584 -4406.48 70.6647 -6.99017 15.9967 -3631.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2597.5214 4697.8329 6322.1687 26.8446 -93711.9917 177.1409 0.0000 0.0000 0.0000 -79890.4832 0.0000 -79890.4832 -79890.4832 0.0000 -4376.4196 -4141.7909 369451.9076 -4376.4196 -4141.7909 LINE MINIMIZER BRACKET: DX 0.000205965 3.99838e-05 DU -37.1355 1.28788 DUDX -350451 -3793.22 70221.6 PRESSURE: 311 -4641.3 -100.472 -233.809 -100.472 -4625.69 78.6242 -233.809 78.6242 -3859.24 GPRESSURE: 311 -4388.12 -143.195 -199.794 -238.429 -4406.93 70.073 -5.04144 14.9808 -3630.81 ENERGY: 311 2597.9060 4698.1003 6322.0989 26.8554 -93713.8287 178.3769 0.0000 0.0000 0.0000 -79890.4911 0.0000 -79890.4911 -79890.4911 0.0000 -4375.4109 -4141.9565 369451.9076 -4375.4109 -4141.9565 LINE MINIMIZER BRACKET: DX 3.99838e-06 3.59854e-05 DU -0.00789304 1.29577 DUDX -3793.22 3461.78 70221.6 PRESSURE: 312 -4641.71 -100.593 -233.559 -100.593 -4625.86 78.933 -233.559 78.933 -3859.64 GPRESSURE: 312 -4387.96 -143.338 -199.645 -238.162 -4406.79 70.2639 -5.66557 15.3064 -3630.97 ENERGY: 312 2597.7823 4698.0147 6322.1211 26.8520 -93713.2473 177.9819 0.0000 0.0000 0.0000 -79890.4952 0.0000 -79890.4952 -79890.4952 0.0000 -4375.7361 -4141.9071 369451.9076 -4375.7361 -4141.9071 LINE MINIMIZER BRACKET: DX 2.72521e-06 1.27317e-06 DU -0.0120541 0.00416103 DUDX -3793.22 1148.17 3461.78 PRESSURE: 313 -4641.8 -100.622 -233.504 -100.622 -4625.9 78.9992 -233.504 78.9992 -3859.74 GPRESSURE: 313 -4387.93 -143.372 -199.613 -238.106 -4406.76 70.3042 -5.80337 15.3764 -3631.01 ENERGY: 313 2597.7552 4697.9959 6322.1260 26.8512 -93713.1217 177.8949 0.0000 0.0000 0.0000 -79890.4984 0.0000 -79890.4984 -79890.4984 0.0000 -4375.8106 -4141.8993 369451.9076 -4375.8106 -4141.8993 LINE MINIMIZER BRACKET: DX 2.4444e-06 2.80812e-07 DU -0.0152094 0.0031553 DUDX -3793.22 638.295 1148.17 LINE MINIMIZER REDUCING GRADIENT FROM 1.7197e+06 TO 1719.7 PRESSURE: 314 -4635.73 -86.9951 -188.341 -86.9951 -4605.66 69.6998 -188.341 69.6998 -3869.52 GPRESSURE: 314 -4413.1 -124.518 -153.186 -169.214 -4501.08 82.0531 -18.2946 27.3621 -3716.01 ENERGY: 314 2598.0841 4682.5853 6315.4183 27.4614 -93868.4912 144.1082 0.0000 0.0000 0.0000 -80100.8338 0.0000 -80100.8338 -80100.8338 0.0000 -4370.3054 -4210.0620 369451.9076 -4370.3054 -4210.0620 PRESSURE: 315 -4659.73 -89.7577 -151.716 -89.7577 -4606.65 63.5455 -151.716 63.5455 -3900.63 GPRESSURE: 315 -4442.86 -118.697 -110.893 -128.579 -4564.18 97.9196 -18.246 34.793 -3783.46 ENERGY: 315 2657.4365 4687.7078 6309.1441 28.4231 -94025.7050 141.8870 0.0000 0.0000 0.0000 -80201.1065 0.0000 -80201.1065 -80201.1065 0.0000 -4389.0023 -4263.5037 369451.9076 -4389.0023 -4263.5037 PRESSURE: 316 -4693.44 -129.784 -38.3541 -129.784 -4706.4 52.5192 -38.3541 52.5192 -4009.29 GPRESSURE: 316 -4311.93 -228.526 75.9376 -90.0126 -4652.43 137.892 91.3094 -26.5336 -3807.19 ENERGY: 316 2980.6968 4754.5841 6298.6141 31.6065 -94344.6938 271.5099 0.0000 0.0000 0.0000 -80007.6824 0.0000 -80007.6824 -80007.6824 0.0000 -4469.7106 -4257.1824 369451.9076 -4469.7106 -4257.1824 LINE MINIMIZER BRACKET: DX 0.000217642 0.000435284 DU -100.273 193.424 DUDX -716278 -197263 1.28902e+06 PRESSURE: 317 -4670.39 -93.7095 -141.042 -93.7095 -4612.79 61.8541 -141.042 61.8541 -3914.69 GPRESSURE: 317 -4447.23 -120.69 -97.4075 -120.531 -4579.69 103.139 -15.8043 35.1819 -3800.32 ENERGY: 317 2688.5218 4693.0525 6307.3308 28.7971 -94074.3478 147.9602 0.0000 0.0000 0.0000 -80208.6853 0.0000 -80208.6853 -80208.6853 0.0000 -4399.2864 -4275.7449 369451.9076 -4399.2864 -4275.7449 LINE MINIMIZER BRACKET: DX 6.69123e-05 0.000368372 DU -7.57884 201.003 DUDX -197263 -27077.4 1.28902e+06 PRESSURE: 318 -4676.51 -96.3308 -134.961 -96.3308 -4617.51 60.9182 -134.961 60.9182 -3923.33 GPRESSURE: 318 -4447.91 -122.761 -89.3715 -116.661 -4587.73 106.067 -13.6307 34.7677 -3808.66 ENERGY: 318 2708.3562 4696.7411 6306.3609 29.0199 -94101.2073 152.7968 0.0000 0.0000 0.0000 -80207.9323 0.0000 -80207.9323 -80207.9323 0.0000 -4405.7815 -4281.4333 369451.9076 -4405.7815 -4281.4333 LINE MINIMIZER BRACKET: DX 6.69123e-05 3.68372e-05 DU -7.57884 0.753065 DUDX -197263 -27077.4 70276.1 PRESSURE: 319 -4672.12 -94.4753 -139.342 -94.4753 -4613.98 61.5588 -139.342 61.5588 -3917.06 GPRESSURE: 319 -4447.56 -121.249 -95.1857 -119.441 -4581.96 103.938 -15.265 35.0857 -3802.75 ENERGY: 319 2693.9732 4694.0493 6307.0524 28.8594 -94081.9702 149.2260 0.0000 0.0000 0.0000 -80208.8100 0.0000 -80208.8100 -80208.8100 0.0000 -4401.0546 -4277.4224 369451.9076 -4401.0546 -4277.4224 LINE MINIMIZER BRACKET: DX 1.0495e-05 2.63422e-05 DU -0.124677 0.877742 DUDX -27077.4 350.305 70276.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.14112e+06 TO 1141.12 PRESSURE: 320 -4677.81 -102.639 -54.546 -102.639 -4626.57 79.7274 -54.546 79.7274 -3925.88 GPRESSURE: 320 -4431.28 -129.861 -43.7917 -88.5459 -4588.15 129.422 -11.0986 42.2466 -3824.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2660.7936 4648.6951 6300.3012 27.1303 -94233.6196 165.5577 0.0000 0.0000 0.0000 -80431.1417 0.0000 -80431.1417 -80431.1417 0.0000 -4410.0857 -4281.2865 369451.9076 -4410.0857 -4281.2865 PRESSURE: 321 -4673.83 -112.941 33.1675 -112.941 -4659.64 89.5849 33.1675 89.5849 -3934.57 GPRESSURE: 321 -4379.31 -171.97 34.2985 -80.1702 -4587.25 146.414 47.5116 21.0316 -3809.89 ENERGY: 321 2701.6333 4627.2326 6294.2699 25.8590 -94386.2797 225.5485 0.0000 0.0000 0.0000 -80511.7365 0.0000 -80511.7365 -80511.7365 0.0000 -4422.6827 -4258.8162 369451.9076 -4422.6827 -4258.8162 PRESSURE: 322 -4491.98 -205.049 341.581 -205.049 -4805.15 65.6527 341.581 65.6527 -3942.77 GPRESSURE: 322 -3844.22 -638.539 504.819 -192.35 -4493.31 83.7925 434.571 -271.099 -3559.15 ENERGY: 322 3021.2669 4656.7909 6283.9930 24.1945 -94695.3695 539.2381 0.0000 0.0000 0.0000 -80169.8860 0.0000 -80169.8860 -80169.8860 0.0000 -4413.3016 -3965.5603 369451.9076 -4413.3016 -3965.5603 LINE MINIMIZER BRACKET: DX 0.000261932 0.000523865 DU -80.5948 341.85 DUDX -577308 -28176.7 1.41787e+06 PRESSURE: 323 -4669.69 -115.908 53.8273 -115.908 -4669.57 91.0257 53.8273 91.0257 -3936.93 GPRESSURE: 323 -4358.52 -188.596 57.5374 -80.4959 -4586.33 148.839 66.6987 11.3238 -3801.31 ENERGY: 323 2719.0554 4625.8319 6293.1411 25.6460 -94416.9843 243.2068 0.0000 0.0000 0.0000 -80510.1032 0.0000 -80510.1032 -80510.1032 0.0000 -4425.3967 -4248.7223 369451.9076 -4425.3967 -4248.7223 LINE MINIMIZER BRACKET: DX 0.000261932 5.23865e-05 DU -80.5948 1.63329 DUDX -577308 -28176.7 92059.7 PRESSURE: 324 -4673.02 -113.62 37.9335 -113.62 -4661.89 89.9388 37.9335 89.9388 -3935.12 GPRESSURE: 324 -4374.81 -175.595 39.4974 -80.1877 -4587.07 147.027 51.7881 18.9402 -3808.06 ENERGY: 324 2705.4844 4626.8127 6293.9997 25.8073 -94393.5634 229.5425 0.0000 0.0000 0.0000 -80511.9167 0.0000 -80511.9167 -80511.9167 0.0000 -4423.3422 -4256.6473 369451.9076 -4423.3422 -4256.6473 LINE MINIMIZER BRACKET: DX 1.24344e-05 3.9952e-05 DU -0.180256 1.81355 DUDX -28176.7 -78.7906 92059.7 LINE MINIMIZER REDUCING GRADIENT FROM 917383 TO 917.383 PRESSURE: 325 -4732.73 -129.171 42.2525 -129.171 -4689.7 90.2238 42.2525 90.2238 -3986.19 GPRESSURE: 325 -4479.57 -140.288 -17.5301 -103.378 -4571.32 138.813 9.18334 47.4844 -3869.78 ENERGY: 325 2698.1348 4598.4035 6288.4169 25.3379 -94537.5603 228.4769 0.0000 0.0000 0.0000 -80698.7902 0.0000 -80698.7902 -80698.7902 0.0000 -4469.5389 -4306.8899 369451.9076 -4469.5389 -4306.8899 PRESSURE: 326 -4791.64 -135.13 57.7103 -135.13 -4734.6 97.0973 57.7103 97.0973 -4052.92 GPRESSURE: 326 -4532.83 -126.847 -36.6185 -113.129 -4560.3 141.574 -0.197847 64.2616 -3907.44 ENERGY: 326 2745.6277 4593.8099 6283.3362 24.9745 -94682.5278 252.7075 0.0000 0.0000 0.0000 -80782.0721 0.0000 -80782.0721 -80782.0721 0.0000 -4526.3875 -4333.5216 369451.9076 -4526.3875 -4333.5216 PRESSURE: 327 -4944.39 -140.265 93.1769 -140.265 -4877.89 115.626 93.1769 115.626 -4245.55 GPRESSURE: 327 -4572.74 -148.286 -38.8053 -125.461 -4519.19 146.015 13.4138 83.6397 -3953.05 ENERGY: 327 2998.7228 4656.8365 6274.5210 24.5485 -94975.7708 354.1857 0.0000 0.0000 0.0000 -80666.9564 0.0000 -80666.9564 -80666.9564 0.0000 -4689.2780 -4348.3280 369451.9076 -4689.2780 -4348.3280 LINE MINIMIZER BRACKET: DX 0.00027484 0.00054968 DU -83.2819 115.116 DUDX -482185 -129750 563279 PRESSURE: 328 -4817.16 -136.37 64.7813 -136.37 -4757.01 100.471 64.7813 100.471 -4083.86 GPRESSURE: 328 -4546.62 -125.718 -39.2174 -115.917 -4555.92 143.281 0.769287 69.0458 -3918.81 ENERGY: 328 2777.9320 4598.4146 6281.5185 24.8624 -94738.4224 266.5992 0.0000 0.0000 0.0000 -80789.0956 0.0000 -80789.0956 -80789.0956 0.0000 -4552.6776 -4340.4511 369451.9076 -4552.6776 -4340.4511 LINE MINIMIZER BRACKET: DX 0.000105139 0.000444541 DU -7.02355 122.139 DUDX -129750 -1089.87 563279 PRESSURE: 329 -4828.52 -136.817 67.7889 -136.817 -4767.25 101.964 67.7889 101.964 -4097.78 GPRESSURE: 329 -4551.62 -125.873 -39.8955 -117.054 -4553.8 143.994 1.59763 70.8881 -3923.17 ENERGY: 329 2793.9103 4601.4233 6280.7699 24.8195 -94762.0478 273.1700 0.0000 0.0000 0.0000 -80787.9548 0.0000 -80787.9548 -80787.9548 0.0000 -4564.5178 -4342.8629 369451.9076 -4564.5178 -4342.8629 LINE MINIMIZER BRACKET: DX 0.000105139 4.44541e-05 DU -7.02355 1.1408 DUDX -129750 -1089.87 53067.8 PRESSURE: 330 -4818.26 -136.424 65.0784 -136.424 -4758.01 100.615 65.0784 100.615 -4085.22 GPRESSURE: 330 -4547.12 -125.724 -39.297 -116.04 -4555.71 143.351 0.838146 69.231 -3919.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2779.4680 4598.6871 6281.4431 24.8580 -94740.7724 267.2376 0.0000 0.0000 0.0000 -80789.0786 0.0000 -80789.0786 -80789.0786 0.0000 -4553.8289 -4340.6926 369451.9076 -4553.8289 -4340.6926 LINE MINIMIZER BRACKET: DX 0.000105139 4.44541e-06 DU -7.02355 0.017068 DUDX -129750 -1089.87 4327.17 PRESSURE: 331 -4817.28 -136.376 64.8142 -136.376 -4757.13 100.489 64.8142 100.489 -4084.01 GPRESSURE: 331 -4546.68 -125.719 -39.2265 -115.931 -4555.9 143.291 0.777097 69.0681 -3918.85 ENERGY: 331 2778.1011 4598.4444 6281.5102 24.8620 -94738.6826 266.6696 0.0000 0.0000 0.0000 -80789.0954 0.0000 -80789.0954 -80789.0954 0.0000 -4552.8051 -4340.4785 369451.9076 -4552.8051 -4340.4785 LINE MINIMIZER BRACKET: DX 0.000105139 4.91436e-07 DU -7.02355 0.000263165 DUDX -129750 -1089.87 -491.007 PRESSURE: 332 -4817.16 -136.37 64.7813 -136.37 -4757.01 100.471 64.7813 100.471 -4083.86 GPRESSURE: 332 -4546.62 -125.718 -39.2174 -115.917 -4555.92 143.281 0.769289 69.0458 -3918.81 ENERGY: 332 2777.9320 4598.4146 6281.5185 24.8624 -94738.4224 266.5992 0.0000 0.0000 0.0000 -80789.0956 0.0000 -80789.0956 -80789.0956 0.0000 -4552.6776 -4340.4511 369451.9076 -4552.6776 -4340.4511 LINE MINIMIZER REDUCING GRADIENT FROM 848339 TO 848.339 PRESSURE: 333 -4821.3 -147.666 47.2526 -147.666 -4782.1 106.225 47.2526 106.225 -4115.24 GPRESSURE: 333 -4551.79 -123.025 -47.7426 -120.798 -4574.75 141.909 -16.7061 73.9062 -3944.85 ENERGY: 333 2750.3675 4594.5381 6276.9318 25.6778 -94860.9656 294.6669 0.0000 0.0000 0.0000 -80918.7834 0.0000 -80918.7834 -80918.7834 0.0000 -4572.8768 -4357.1299 369451.9076 -4572.8768 -4357.1299 PRESSURE: 334 -4839.56 -159.361 28.3574 -159.361 -4825.54 110.669 28.3574 110.669 -4162.67 GPRESSURE: 334 -4548.27 -126.525 -56.2675 -124.256 -4592.14 139.801 -33.6642 75.8234 -3969.02 ENERGY: 334 2766.5036 4610.9351 6272.8378 26.7429 -94984.3723 333.8845 0.0000 0.0000 0.0000 -80973.4685 0.0000 -80973.4685 -80973.4685 0.0000 -4609.2567 -4369.8100 369451.9076 -4609.2567 -4369.8100 PRESSURE: 335 -4922.01 -188.459 -14.6215 -188.459 -4969.97 115.609 -14.6215 115.609 -4297.24 GPRESSURE: 335 -4513.2 -153.303 -78.2557 -134.304 -4625.38 132.792 -70.7509 74.3974 -4004.56 ENERGY: 335 2933.8263 4702.9511 6266.0578 29.9788 -95233.6062 447.0421 0.0000 0.0000 0.0000 -80853.7500 0.0000 -80853.7500 -80853.7500 0.0000 -4729.7400 -4381.0491 369451.9076 -4729.7400 -4381.0491 LINE MINIMIZER BRACKET: DX 0.000270766 0.000541531 DU -54.6851 119.718 DUDX -340390 -62757.1 507853 PRESSURE: 336 -4845.62 -162.06 23.929 -162.06 -4837.73 111.505 23.929 111.505 -4175.18 GPRESSURE: 336 -4546.35 -128.084 -58.3199 -124.954 -4595.92 139.224 -37.5068 76.0038 -3973.99 ENERGY: 336 2776.0602 4617.2917 6271.9967 27.0198 -95011.7684 344.0301 0.0000 0.0000 0.0000 -80975.3700 0.0000 -80975.3700 -80975.3700 0.0000 -4619.5091 -4372.0866 369451.9076 -4619.5091 -4372.0866 LINE MINIMIZER BRACKET: DX 5.98682e-05 0.000481663 DU -1.90155 121.62 DUDX -62757.1 -760.074 507853 LINE MINIMIZER REDUCING GRADIENT FROM 705311 TO 705.311 PRESSURE: 337 -4774.01 -168.48 -1.72592 -168.48 -4799.4 112.131 -1.72592 112.131 -4133.75 GPRESSURE: 337 -4520.26 -127.565 -62.9924 -122.373 -4601.21 127.863 -55.862 68.5886 -3983.94 ENERGY: 337 2742.6554 4606.0330 6267.7648 27.5807 -95099.5600 376.0682 0.0000 0.0000 0.0000 -81079.4580 0.0000 -81079.4580 -81079.4580 0.0000 -4569.0521 -4368.4702 369451.9076 -4569.0521 -4368.4702 PRESSURE: 338 -4716.22 -175.906 -22.5396 -175.906 -4775.67 109.274 -22.5396 109.274 -4107.6 GPRESSURE: 338 -4496.79 -131.854 -64.2078 -121.952 -4601.95 112.249 -67.3212 56.0942 -3995.03 ENERGY: 338 2736.5762 4609.7393 6263.8819 28.2357 -95187.9174 414.0820 0.0000 0.0000 0.0000 -81135.4023 0.0000 -81135.4023 -81135.4023 0.0000 -4533.1631 -4364.5898 369451.9076 -4533.1631 -4364.5898 PRESSURE: 339 -4647.65 -203.671 -53.3494 -203.671 -4767.88 89.9497 -53.3494 89.9497 -4094.92 GPRESSURE: 339 -4467.89 -159.113 -57.2501 -140.347 -4581.45 62.8317 -76.3173 7.79786 -4008.49 ENERGY: 339 2808.4143 4661.3449 6257.1452 29.8560 -95366.6409 510.6945 0.0000 0.0000 0.0000 -81099.1860 0.0000 -81099.1860 -81099.1860 0.0000 -4503.4823 -4352.6133 369451.9076 -4503.4823 -4352.6133 LINE MINIMIZER BRACKET: DX 0.000279604 0.000559209 DU -55.9443 36.2163 DUDX -286211 -114369 252764 PRESSURE: 340 -4687.33 -182.266 -33.6343 -182.266 -4767.91 105.288 -33.6343 105.288 -4098.36 GPRESSURE: 340 -4484.68 -137.635 -63.2156 -124.41 -4599.46 99.501 -71.5504 44.6682 -4001.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2747.1881 4619.8774 6261.5823 28.7063 -95244.6212 441.4841 0.0000 0.0000 0.0000 -81145.7829 0.0000 -81145.7829 -81145.7829 0.0000 -4517.8665 -4361.9049 369451.9076 -4517.8665 -4361.9049 LINE MINIMIZER BRACKET: DX 0.000178517 0.000380692 DU -10.3806 46.5969 DUDX -114369 -2608.34 252764 PRESSURE: 341 -4682.03 -183.889 -35.8521 -183.889 -4766.92 104.194 -35.8521 104.194 -4097.03 GPRESSURE: 341 -4482.47 -139.222 -62.8794 -125.33 -4598.51 96.4582 -72.2526 41.8107 -4002.75 ENERGY: 341 2750.9303 4622.8155 6261.1101 28.8122 -95256.7264 447.6803 0.0000 0.0000 0.0000 -81145.3779 0.0000 -81145.3779 -81145.3779 0.0000 -4515.3285 -4361.2432 369451.9076 -4515.3285 -4361.2432 LINE MINIMIZER BRACKET: DX 0.000178517 3.80692e-05 DU -10.3806 0.405021 DUDX -114369 -2608.34 21668.2 PRESSURE: 342 -4686.78 -182.429 -33.8588 -182.429 -4767.8 105.18 -33.8588 105.18 -4098.2 GPRESSURE: 342 -4484.45 -137.792 -63.1844 -124.501 -4599.37 99.2005 -71.6229 44.3874 -4001.67 ENERGY: 342 2747.5388 4620.1590 6261.5348 28.7168 -95245.8224 442.0977 0.0000 0.0000 0.0000 -81145.7752 0.0000 -81145.7752 -81145.7752 0.0000 -4517.5921 -4361.8305 369451.9076 -4517.5921 -4361.8305 LINE MINIMIZER BRACKET: DX 0.000178517 3.80692e-06 DU -10.3806 0.00775707 DUDX -114369 -2608.34 -189.421 PRESSURE: 343 -4687.33 -182.266 -33.6343 -182.266 -4767.91 105.288 -33.6343 105.288 -4098.36 GPRESSURE: 343 -4484.68 -137.635 -63.2156 -124.41 -4599.46 99.501 -71.5504 44.6682 -4001.57 ENERGY: 343 2747.1881 4619.8774 6261.5823 28.7063 -95244.6212 441.4841 0.0000 0.0000 0.0000 -81145.7829 0.0000 -81145.7829 -81145.7829 0.0000 -4517.8665 -4361.9050 369451.9076 -4517.8665 -4361.9050 LINE MINIMIZER REDUCING GRADIENT FROM 881546 TO 881.546 PRESSURE: 344 -4610.71 -193.302 -21.5721 -193.302 -4704.27 85.1193 -21.5721 85.1193 -4031.47 GPRESSURE: 344 -4479.38 -150.342 -37.3059 -131.113 -4559.89 65.6119 -54.9228 12.4872 -3976.98 ENERGY: 344 2709.3073 4612.4962 6256.6415 27.5884 -95335.7892 484.5914 0.0000 0.0000 0.0000 -81245.1645 0.0000 -81245.1645 -81245.1645 0.0000 -4448.8125 -4338.7513 369451.9076 -4448.8125 -4338.7513 PRESSURE: 345 -4544.27 -217.866 -7.11216 -217.866 -4638.39 54.46 -7.11216 54.46 -3966.31 GPRESSURE: 345 -4474.48 -182.45 -7.02257 -145.267 -4483.26 12.4459 -45.0928 -40.6005 -3929.23 ENERGY: 345 2707.3625 4623.5289 6252.0230 26.7610 -95427.5817 553.0827 0.0000 0.0000 0.0000 -81264.8236 0.0000 -81264.8236 -81264.8236 0.0000 -4382.9894 -4295.6563 369451.9076 -4382.9894 -4295.6563 PRESSURE: 346 -4359.4 -372.311 82.352 -372.311 -4386.07 -14.7485 82.352 -14.7485 -3783.42 GPRESSURE: 346 -4422.52 -435.658 168.92 -194.796 -3988.76 -192.833 -21.1 -164.259 -3715.29 ENERGY: 346 2813.0860 4696.2849 6243.2991 25.8575 -95613.5353 878.7118 0.0000 0.0000 0.0000 -80956.2960 0.0000 -80956.2960 -80956.2960 0.0000 -4176.2984 -4042.1886 369451.9076 -4176.2984 -4042.1886 LINE MINIMIZER BRACKET: DX 0.000231543 0.000463087 DU -19.6591 308.528 DUDX -267263 110693 1.40779e+06 PRESSURE: 347 -4562.69 -208.88 -11.8327 -208.88 -4658.25 64.3092 -11.8327 64.3092 -3985.08 GPRESSURE: 347 -4476.25 -170.341 -16.7979 -140.341 -4510.56 30.025 -47.3949 -23.077 -3945.79 ENERGY: 347 2704.2538 4618.5789 6253.3038 26.9681 -95401.5354 530.1654 0.0000 0.0000 0.0000 -81268.2654 0.0000 -81268.2654 -81268.2654 0.0000 -4402.0087 -4310.8680 369451.9076 -4402.0087 -4310.8680 LINE MINIMIZER BRACKET: DX 0.000166025 6.55179e-05 DU -23.1008 3.4418 DUDX -267263 -5614.6 110693 PRESSURE: 348 -4560.84 -209.69 -11.3882 -209.69 -4656.32 63.3467 -11.3882 63.3467 -3983.24 GPRESSURE: 348 -4476.08 -171.418 -15.8788 -140.796 -4508.07 28.3479 -47.1504 -24.7585 -3944.26 ENERGY: 348 2704.4344 4619.0097 6253.1749 26.9464 -95404.1351 532.3113 0.0000 0.0000 0.0000 -81268.2583 0.0000 -81268.2583 -81268.2583 0.0000 -4400.1335 -4309.4718 369451.9076 -4400.1335 -4309.4718 LINE MINIMIZER BRACKET: DX 0.000166025 6.55179e-06 DU -23.1008 0.00708593 DUDX -267263 -5614.6 5619.91 PRESSURE: 349 -4561.93 -209.229 -11.6602 -209.229 -4657.45 63.9094 -11.6602 63.9094 -3984.33 GPRESSURE: 349 -4476.2 -170.8 -16.4267 -140.542 -4509.53 29.3272 -47.3047 -23.7769 -3945.17 ENERGY: 349 2704.3260 4618.7578 6253.2498 26.9590 -95402.6395 531.0613 0.0000 0.0000 0.0000 -81268.2857 0.0000 -81268.2857 -81268.2857 0.0000 -4401.2380 -4310.3009 369451.9076 -4401.2380 -4310.3009 LINE MINIMIZER BRACKET: DX 2.74679e-06 3.805e-06 DU -0.0202826 0.0273685 DUDX -5614.6 -914.327 5619.91 PRESSURE: 350 -4561.82 -209.278 -11.6336 -209.278 -4657.34 63.853 -11.6336 63.853 -3984.22 GPRESSURE: 350 -4476.18 -170.865 -16.3723 -140.57 -4509.38 29.2293 -47.2897 -23.8753 -3945.08 TIMING: 350 CPU: 4.34415, 0.0110778/step Wall: 4.34415, 0.0110778/step, 0.0112317 hours remaining, 3587.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 2704.3364 4618.7827 6253.2423 26.9577 -95402.7864 531.1859 0.0000 0.0000 0.0000 -81268.2814 0.0000 -81268.2814 -81268.2814 0.0000 -4401.1248 -4310.2155 369451.9076 -4401.1248 -4310.2155 LINE MINIMIZER BRACKET: DX 2.74679e-06 3.805e-07 DU -0.0202826 0.00428225 DUDX -5614.6 -914.327 -262.201 PRESSURE: 351 -4561.93 -209.229 -11.6602 -209.229 -4657.45 63.9094 -11.6602 63.9094 -3984.33 GPRESSURE: 351 -4476.2 -170.8 -16.4267 -140.542 -4509.53 29.3272 -47.3047 -23.7769 -3945.17 ENERGY: 351 2704.3260 4618.7578 6253.2498 26.9590 -95402.6395 531.0613 0.0000 0.0000 0.0000 -81268.2856 0.0000 -81268.2856 -81268.2856 0.0000 -4401.2380 -4310.3009 369451.9076 -4401.2380 -4310.3009 LINE MINIMIZER REDUCING GRADIENT FROM 875787 TO 875.787 PRESSURE: 352 -4498.86 -248.26 16.1215 -248.26 -4566.55 29.6302 16.1215 29.6302 -3909.57 GPRESSURE: 352 -4480.87 -226.913 27.7463 -155.029 -4384.3 -32.12 -37.1124 -81.0444 -3866.6 ENERGY: 352 2695.2437 4617.0524 6248.2089 25.9729 -95498.4401 621.1777 0.0000 0.0000 0.0000 -81290.7844 0.0000 -81290.7844 -81290.7844 0.0000 -4324.9929 -4243.9213 369451.9076 -4324.9929 -4243.9213 PRESSURE: 353 -4416.92 -323.279 66.2702 -323.279 -4415.96 8.81763 66.2702 8.81763 -3809.8 GPRESSURE: 353 -4471.52 -350.923 114.668 -172.886 -4107.19 -120.107 -17.3964 -107.797 -3753.56 ENERGY: 353 2728.3163 4633.2452 6243.3524 25.2783 -95595.1679 787.6196 0.0000 0.0000 0.0000 -81177.3561 0.0000 -81177.3561 -81177.3561 0.0000 -4214.2276 -4110.7552 369451.9076 -4214.2276 -4110.7552 LINE MINIMIZER BRACKET: DX 0.00021973 0.00021973 DU -22.4988 113.428 DUDX -875787 163497 940160 PRESSURE: 354 -4518.86 -233.268 6.08097 -233.268 -4598.02 40.2749 6.08097 40.2749 -3934.02 GPRESSURE: 354 -4480.39 -204.47 11.2864 -149.872 -4432.95 -10.6377 -40.4728 -63.0983 -3894.35 ENERGY: 354 2693.5892 4615.6031 6249.7420 26.2426 -95468.9327 587.8004 0.0000 0.0000 0.0000 -81295.9554 0.0000 -81295.9554 -81295.9554 0.0000 -4350.2989 -4269.2303 369451.9076 -4350.2989 -4269.2303 LINE MINIMIZER BRACKET: DX 0.000152173 6.75565e-05 DU -27.6698 5.17099 DUDX -875787 -9777.56 163497 PRESSURE: 355 -4516.93 -234.646 7.00693 -234.646 -4595.06 39.1826 7.00693 39.1826 -3931.65 GPRESSURE: 355 -4480.52 -206.483 12.7847 -150.376 -4428.57 -12.6888 -40.1613 -64.9347 -3891.73 ENERGY: 355 2693.5763 4615.6702 6249.5882 26.2144 -95471.8901 590.8739 0.0000 0.0000 0.0000 -81295.9672 0.0000 -81295.9672 -81295.9672 0.0000 -4347.8808 -4266.9397 369451.9076 -4347.8808 -4266.9397 LINE MINIMIZER BRACKET: DX 6.75565e-06 6.08008e-05 DU -0.0117419 5.18273 DUDX -9777.56 6705.52 163497 PRESSURE: 356 -4517.69 -234.099 6.64293 -234.099 -4596.25 39.6121 6.64293 39.6121 -3932.59 GPRESSURE: 356 -4480.47 -205.681 12.1917 -150.18 -4430.33 -11.8752 -40.2801 -64.2109 -3892.77 ENERGY: 356 2693.5767 4615.6415 6249.6492 26.2256 -95470.7148 589.6469 0.0000 0.0000 0.0000 -81295.9749 0.0000 -81295.9749 -81295.9749 0.0000 -4348.8425 -4267.8543 369451.9076 -4348.8425 -4267.8543 LINE MINIMIZER BRACKET: DX 4.07314e-06 2.68251e-06 DU -0.0194971 0.0077552 DUDX -9777.56 140.209 6705.52 LINE MINIMIZER REDUCING GRADIENT FROM 1.14487e+06 TO 1144.87 PRESSURE: 357 -4499.7 -253.99 20.5522 -253.99 -4548.87 29.0709 20.5522 29.0709 -3898.02 GPRESSURE: 357 -4488.92 -234.642 35.4188 -154.324 -4354.39 -36.7934 -35.3791 -78.5343 -3850.88 ENERGY: 357 2687.7917 4610.7324 6246.7673 25.7540 -95526.6022 642.3627 0.0000 0.0000 0.0000 -81313.1942 0.0000 -81313.1942 -81313.1942 0.0000 -4315.5310 -4231.3952 369451.9076 -4315.5310 -4231.3952 PRESSURE: 358 -4480.49 -279.601 38.7644 -279.601 -4483.77 30.6929 38.7644 30.6929 -3857.3 GPRESSURE: 358 -4495.65 -275.537 66.9359 -154.646 -4231 -61.7722 -26.8251 -64.8967 -3805.85 ENERGY: 358 2694.3471 4611.6736 6243.9228 25.3394 -95582.8250 715.9845 0.0000 0.0000 0.0000 -81291.5577 0.0000 -81291.5577 -81291.5577 0.0000 -4273.8530 -4177.4987 369451.9076 -4273.8530 -4177.4987 LINE MINIMIZER BRACKET: DX 9.00644e-05 9.00644e-05 DU -17.2193 21.6365 DUDX -1.14487e+06 4306.97 503954 PRESSURE: 359 -4501.54 -251.744 18.995 -251.744 -4554.17 29.7282 18.995 29.7282 -3901.66 GPRESSURE: 359 -4488.19 -231.23 32.7643 -153.991 -4363.62 -34.2936 -35.971 -77.9646 -3855.24 ENERGY: 359 2687.8183 4610.9551 6247.0544 25.7985 -95521.0141 636.3212 0.0000 0.0000 0.0000 -81313.0666 0.0000 -81313.0666 -81313.0666 0.0000 -4319.1256 -4235.6834 369451.9076 -4319.1256 -4235.6834 LINE MINIMIZER BRACKET: DX 9.00644e-06 9.00644e-05 DU -0.127619 21.6365 DUDX -37612.2 4306.97 503954 PRESSURE: 360 -4499.92 -253.719 20.368 -253.719 -4549.49 29.1462 20.368 29.1462 -3898.46 GPRESSURE: 360 -4488.84 -234.232 35.1048 -154.281 -4355.48 -36.4973 -35.4507 -78.4764 -3851.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2687.7885 4610.7553 6246.8007 25.7591 -95525.9541 641.6483 0.0000 0.0000 0.0000 -81313.2022 0.0000 -81313.2022 -81313.2022 0.0000 -4315.9574 -4231.9070 369451.9076 -4315.9574 -4231.9070 LINE MINIMIZER BRACKET: DX 7.95673e-06 1.04971e-06 DU -0.135635 0.00801596 DUDX -37612.2 -636.768 4306.97 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.49784e+06 TO 1497.84 PRESSURE: 361 -4586.74 -175.954 -15.9591 -175.954 -4631.19 46.1628 -15.9591 46.1628 -3989.32 GPRESSURE: 361 -4538.64 -127.294 -19.9904 -142.281 -4577.86 65.916 -34.5226 25.1893 -3984.81 ENERGY: 361 2606.4127 4579.2161 6246.1277 25.9982 -95537.5384 525.3585 0.0000 0.0000 0.0000 -81554.4252 0.0000 -81554.4252 -81554.4252 0.0000 -4402.4170 -4367.1046 369451.9076 -4402.4170 -4367.1046 PRESSURE: 362 -4613.11 -157.14 -35.3777 -157.14 -4642.58 39.2356 -35.3777 39.2356 -4028.52 GPRESSURE: 362 -4557.36 -115.124 -28.1019 -146.626 -4634.55 80.1643 -33.6009 45.4389 -4022.95 ENERGY: 362 2582.5230 4561.8949 6245.1558 26.3688 -95549.2214 503.1125 0.0000 0.0000 0.0000 -81630.1665 0.0000 -81630.1665 -81630.1665 0.0000 -4428.0666 -4404.9528 369451.9076 -4428.0666 -4404.9528 PRESSURE: 363 -4293.48 -434.875 15.1537 -434.875 -4445.48 -26.105 15.1537 -26.105 -4086.11 GPRESSURE: 363 -4143.01 -189.226 335.349 -508.189 -4612.31 -216.461 57.2848 26.9359 -3967.29 ENERGY: 363 2669.9533 4546.2342 6244.6228 27.5654 -95572.6621 767.9907 0.0000 0.0000 0.0000 -81316.2957 0.0000 -81316.2957 -81316.2957 0.0000 -4275.0255 -4240.8728 369451.9076 -4275.0255 -4240.8728 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -75.7413 313.871 DUDX -539466 -77170.9 2.12916e+06 PRESSURE: 364 -4614.46 -157.552 -38.0868 -157.552 -4641.34 37.1131 -38.0868 37.1131 -4034.86 GPRESSURE: 364 -4557.74 -115.239 -26.2214 -150.131 -4639.68 77.6958 -32.5336 46.8946 -4026.55 ENERGY: 364 2584.0246 4560.0033 6244.9239 26.4598 -95551.5578 504.2035 0.0000 0.0000 0.0000 -81631.9426 0.0000 -81631.9426 -81631.9426 0.0000 -4430.2193 -4407.9887 369451.9076 -4430.2193 -4407.9887 LINE MINIMIZER BRACKET: DX 5.12e-05 0.0004608 DU -1.77615 315.647 DUDX -77170.9 8138.7 2.12916e+06 PRESSURE: 365 -4614.41 -157.423 -37.8416 -157.423 -4641.53 37.3356 -37.8416 37.3356 -4034.23 GPRESSURE: 365 -4557.8 -115.206 -26.4838 -149.689 -4639.21 78.0216 -32.6591 46.7779 -4026.24 ENERGY: 365 2583.7870 4560.1790 6244.9408 26.4505 -95551.3246 504.0041 0.0000 0.0000 0.0000 -81631.9634 0.0000 -81631.9634 -81631.9634 0.0000 -4430.0549 -4407.7509 369451.9076 -4430.0549 -4407.7509 LINE MINIMIZER BRACKET: DX 4.608e-05 5.12e-06 DU -1.79689 0.0207435 DUDX -77170.9 -622.55 8138.7 LINE MINIMIZER REDUCING GRADIENT FROM 328455 TO 328.455 PRESSURE: 366 -4612.76 -147.213 -37.9394 -147.213 -4632.41 37.9473 -37.9394 37.9473 -4028.82 GPRESSURE: 366 -4556 -110.914 -31.6356 -139.451 -4634.96 83.9169 -36.082 50.1028 -4018.18 ENERGY: 366 2568.4721 4531.1247 6244.2781 26.0737 -95557.8119 496.0522 0.0000 0.0000 0.0000 -81691.8110 0.0000 -81691.8110 -81691.8110 0.0000 -4424.6665 -4403.0452 369451.9076 -4424.6665 -4403.0452 PRESSURE: 367 -4612.24 -136.882 -37.8237 -136.882 -4623.84 38.7125 -37.8237 38.7125 -4025.44 GPRESSURE: 367 -4554.26 -106.483 -36.605 -129.518 -4630.34 89.3336 -39.1769 53.375 -4010.32 ENERGY: 367 2559.9253 4504.4387 6243.7119 25.7193 -95564.2829 488.8717 0.0000 0.0000 0.0000 -81741.6161 0.0000 -81741.6161 -81741.6161 0.0000 -4420.5084 -4398.3080 369451.9076 -4420.5084 -4398.3080 PRESSURE: 368 -4614.57 -116.404 -36.9535 -116.404 -4609.36 40.9526 -36.9535 40.9526 -4024.78 GPRESSURE: 368 -4551.28 -97.469 -46.0855 -110.8 -4620.37 99.1227 -44.7814 59.8353 -3995.7 ENERGY: 368 2563.6356 4460.0607 6242.7163 25.0714 -95577.2602 476.5098 0.0000 0.0000 0.0000 -81809.2664 0.0000 -81809.2664 -81809.2664 0.0000 -4416.2391 -4389.1144 369451.9076 -4416.2391 -4389.1144 PRESSURE: 369 -4632.94 -76.9694 -32.6568 -76.9694 -4595.75 48.643 -32.6568 48.643 -4047.42 GPRESSURE: 369 -4548.11 -79.8054 -63.2159 -77.3522 -4599.92 115.6 -54.4011 72.6145 -3971.8 ENERGY: 369 2658.2748 4409.0255 6241.2020 23.9836 -95603.3857 458.2003 0.0000 0.0000 0.0000 -81812.6995 0.0000 -81812.6995 -81812.6995 0.0000 -4425.3692 -4373.2781 369451.9076 -4425.3692 -4373.2781 PRESSURE: 370 -4723.74 -3.22946 -14.7827 -3.22946 -4647.98 81.3336 -14.7827 81.3336 -4188.52 GPRESSURE: 370 -4555.22 -51.5706 -92.2223 -23.691 -4562.66 142.357 -70.5694 98.6083 -3948.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 3229.5091 4445.1219 6239.8338 22.4307 -95655.8566 441.6045 0.0000 0.0000 0.0000 -81277.3566 0.0000 -81277.3566 -81277.3566 0.0000 -4520.0825 -4355.5566 369451.9076 -4520.0825 -4355.5566 LINE MINIMIZER BRACKET: DX 0.00078601 0.00157202 DU -3.43316 535.343 DUDX -116871 109061 575467 PRESSURE: 371 -4621.81 -95.6516 -35.1122 -95.6516 -4599.47 44.3453 -35.1122 44.3453 -4032.5 GPRESSURE: 371 -4549.09 -88.1409 -55.2495 -92.823 -4609.75 108.084 -49.9558 66.459 -3982.27 ENERGY: 371 2597.8535 4427.3596 6241.8483 24.4751 -95590.8021 466.0553 0.0000 0.0000 0.0000 -81833.2102 0.0000 -81833.2102 -81833.2102 0.0000 -4417.9283 -4380.3716 369451.9076 -4417.9283 -4380.3716 LINE MINIMIZER BRACKET: DX 0.000408138 0.000377871 DU -23.9439 20.5107 DUDX -116871 -171.867 109061 LINE MINIMIZER REDUCING GRADIENT FROM 313835 TO 313.835 PRESSURE: 372 -4606.98 -84.0742 -47.8318 -84.0742 -4616.03 58.7168 -47.8318 58.7168 -4035.18 GPRESSURE: 372 -4556.49 -90.2006 -74.3597 -80.7836 -4642.37 122.455 -68.5436 72.4871 -3989.99 ENERGY: 372 2573.2284 4364.8846 6240.2776 25.0791 -95608.8679 448.9198 0.0000 0.0000 0.0000 -81956.4784 0.0000 -81956.4784 -81956.4784 0.0000 -4419.3930 -4396.2858 369451.9076 -4419.3930 -4396.2858 PRESSURE: 373 -4598.03 -76.088 -61.033 -76.088 -4641.95 72.5631 -61.033 72.5631 -4048.82 GPRESSURE: 373 -4559.96 -94.9393 -93.9592 -71.6934 -4675.87 134.87 -88.663 78.211 -4001.85 ENERGY: 373 2588.5745 4325.5764 6239.0342 26.0294 -95627.0225 437.9174 0.0000 0.0000 0.0000 -82009.8905 0.0000 -82009.8905 -82009.8905 0.0000 -4429.6003 -4412.5604 369451.9076 -4429.6003 -4412.5604 PRESSURE: 374 -4602.73 -69.6898 -90.1526 -69.6898 -4731.34 99.8057 -90.1526 99.8057 -4107.55 GPRESSURE: 374 -4566.23 -112.91 -137.624 -59.4757 -4747.17 156.609 -132.978 86.7143 -4038.08 ENERGY: 374 2741.5594 4320.1741 6237.8101 29.4940 -95663.7798 429.1065 0.0000 0.0000 0.0000 -81905.6356 0.0000 -81905.6356 -81905.6356 0.0000 -4480.5399 -4450.4965 369451.9076 -4480.5399 -4450.4965 LINE MINIMIZER BRACKET: DX 0.00050479 0.00100958 DU -53.4121 104.255 DUDX -174874 -36686.2 245718 PRESSURE: 375 -4596.91 -74.5416 -64.6052 -74.5416 -4650.7 76.1376 -64.6052 76.1376 -4054.2 GPRESSURE: 375 -4560.71 -96.6047 -99.2815 -69.6602 -4684.94 137.91 -94.1844 79.6059 -4005.69 ENERGY: 375 2599.2328 4319.2846 6238.7686 26.3489 -95631.8359 435.8240 0.0000 0.0000 0.0000 -82012.3770 0.0000 -82012.3770 -82012.3770 0.0000 -4433.9356 -4417.1160 369451.9076 -4433.9356 -4417.1160 LINE MINIMIZER BRACKET: DX 0.000132323 0.000877257 DU -2.48656 106.741 DUDX -36686.2 -314.309 245718 PRESSURE: 376 -4596.42 -73.6437 -67.0274 -73.6437 -4656.96 78.4999 -67.0274 78.4999 -4058.13 GPRESSURE: 376 -4561.18 -97.8176 -102.885 -68.3904 -4691 139.888 -97.9201 80.4958 -4008.37 ENERGY: 376 2607.8330 4316.0433 6238.6078 26.5794 -95635.0072 434.5982 0.0000 0.0000 0.0000 -82011.3455 0.0000 -82011.3455 -82011.3455 0.0000 -4437.1713 -4420.1827 369451.9076 -4437.1713 -4420.1827 LINE MINIMIZER BRACKET: DX 0.000132323 8.77257e-05 DU -2.48656 1.03148 DUDX -36686.2 -314.309 23867.4 PRESSURE: 377 -4596.85 -74.4457 -64.8506 -74.4457 -4651.31 76.3653 -64.8506 76.3653 -4054.58 GPRESSURE: 377 -4560.76 -96.7204 -99.6439 -69.529 -4685.54 138.101 -94.5602 79.6876 -4005.95 ENERGY: 377 2600.0376 4318.9270 6238.7520 26.3713 -95632.1519 435.6957 0.0000 0.0000 0.0000 -82012.3683 0.0000 -82012.3683 -82012.3683 0.0000 -4434.2442 -4417.4191 369451.9076 -4434.2442 -4417.4191 LINE MINIMIZER BRACKET: DX 0.000132323 8.77257e-06 DU -2.48656 0.00868368 DUDX -36686.2 -314.309 2101.18 PRESSURE: 378 -4596.9 -74.529 -64.6353 -74.529 -4650.77 76.1654 -64.6353 76.1654 -4054.24 GPRESSURE: 378 -4560.72 -96.6175 -99.3253 -69.6434 -4685.01 137.934 -94.2302 79.6161 -4005.72 ENERGY: 378 2599.3291 4319.2411 6238.7666 26.3516 -95631.8732 435.8084 0.0000 0.0000 0.0000 -82012.3764 0.0000 -82012.3764 -82012.3764 0.0000 -4433.9720 -4417.1519 369451.9076 -4433.9720 -4417.1519 LINE MINIMIZER BRACKET: DX 0.000132323 1.0571e-06 DU -2.48656 0.00065107 DUDX -36686.2 -314.309 -23.2763 PRESSURE: 379 -4596.91 -74.5416 -64.6052 -74.5416 -4650.7 76.1376 -64.6052 76.1376 -4054.2 GPRESSURE: 379 -4560.71 -96.6047 -99.2815 -69.6602 -4684.94 137.91 -94.1844 79.6059 -4005.69 ENERGY: 379 2599.2328 4319.2846 6238.7686 26.3489 -95631.8359 435.8240 0.0000 0.0000 0.0000 -82012.3770 0.0000 -82012.3770 -82012.3770 0.0000 -4433.9356 -4417.1160 369451.9076 -4433.9356 -4417.1160 LINE MINIMIZER REDUCING GRADIENT FROM 419368 TO 419.368 PRESSURE: 380 -4564.38 -61.6859 -58.9242 -61.6859 -4633.91 82.3934 -58.9242 82.3934 -4026.09 GPRESSURE: 380 -4546.07 -96.128 -93.8983 -59.0645 -4674.24 133.371 -90.8805 76.3865 -4006.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2554.5201 4271.2474 6235.6623 25.3682 -95659.6395 427.0923 0.0000 0.0000 0.0000 -82145.7493 0.0000 -82145.7493 -82145.7493 0.0000 -4408.1289 -4408.7988 369451.9076 -4408.1289 -4408.7988 PRESSURE: 381 -4539.84 -50.3863 -53.0755 -50.3863 -4630.47 89.3201 -53.0755 89.3201 -4009.59 GPRESSURE: 381 -4523.87 -104.916 -85.6555 -51.4832 -4661.13 127.347 -83.341 67.8598 -4004.32 ENERGY: 381 2552.8743 4242.4550 6232.8758 24.5303 -95687.4723 425.1071 0.0000 0.0000 0.0000 -82209.6298 0.0000 -82209.6298 -82209.6298 0.0000 -4393.3011 -4396.4428 369451.9076 -4393.3011 -4396.4428 PRESSURE: 382 -4475.83 -42.8982 -12.4052 -42.8982 -4666.44 97.3885 -12.4052 97.3885 -3977.17 GPRESSURE: 382 -4369.99 -242.188 -8.85172 -68.1344 -4605.13 98.6 23.8688 -41.9282 -3945.48 ENERGY: 382 2680.6258 4249.5776 6228.1485 23.2035 -95743.7832 473.2357 0.0000 0.0000 0.0000 -82088.9921 0.0000 -82088.9921 -82088.9921 0.0000 -4373.1444 -4306.8683 369451.9076 -4373.1444 -4306.8683 LINE MINIMIZER BRACKET: DX 0.000398045 0.00079609 DU -63.8805 120.638 DUDX -249331 -69097.2 427671 PRESSURE: 383 -4533.12 -47.4562 -50.8034 -47.4562 -4632.37 91.4436 -50.8034 91.4436 -4006.14 GPRESSURE: 383 -4513.97 -111.286 -81.5987 -50.2001 -4656.14 124.908 -78.6896 62.7229 -4002.52 ENERGY: 383 2561.2253 4237.7293 6232.0640 24.2937 -95696.2495 426.4369 0.0000 0.0000 0.0000 -82214.5004 0.0000 -82214.5004 -82214.5004 0.0000 -4390.5451 -4390.8753 369451.9076 -4390.5451 -4390.8753 LINE MINIMIZER BRACKET: DX 0.000124657 0.000671433 DU -4.87059 125.508 DUDX -69097.2 -8326.54 427671 PRESSURE: 384 -4529.52 -46.0726 -49.3595 -46.0726 -4633.94 92.5533 -49.3595 92.5533 -4004.48 GPRESSURE: 384 -4507.66 -115.879 -78.89 -49.8605 -4653.11 123.44 -75.3722 59.1318 -4001.09 ENERGY: 384 2567.4875 4236.0654 6231.6381 24.1710 -95700.9834 427.6927 0.0000 0.0000 0.0000 -82213.9289 0.0000 -82213.9289 -82213.9289 0.0000 -4389.3119 -4387.2870 369451.9076 -4389.3119 -4387.2870 LINE MINIMIZER BRACKET: DX 0.000124657 6.71433e-05 DU -4.87059 0.571464 DUDX -69097.2 -8326.54 25742.3 PRESSURE: 385 -4532.23 -47.0879 -50.4642 -47.0879 -4632.71 91.7176 -50.4642 91.7176 -4005.73 GPRESSURE: 385 -4512.48 -112.323 -80.9687 -50.0784 -4655.41 124.552 -77.9309 61.8927 -4002.21 ENERGY: 385 2562.6584 4237.2600 6231.9580 24.2630 -95697.4201 426.7088 0.0000 0.0000 0.0000 -82214.5719 0.0000 -82214.5719 -82214.5719 0.0000 -4390.2271 -4390.0329 369451.9076 -4390.2271 -4390.0329 LINE MINIMIZER BRACKET: DX 1.66018e-05 5.05414e-05 DU -0.0715723 0.643036 DUDX -8326.54 -0.359703 25742.3 LINE MINIMIZER REDUCING GRADIENT FROM 198213 TO 198.213 PRESSURE: 386 -4557.95 -51.3956 -66.081 -51.3956 -4670.57 105.109 -66.081 105.109 -4025.2 GPRESSURE: 386 -4531.96 -116.165 -83.3884 -54.6188 -4683.44 122.373 -81.1651 69.5834 -4020.53 ENERGY: 386 2551.7170 4202.9890 6229.2851 24.1130 -95732.1569 422.5652 0.0000 0.0000 0.0000 -82301.4875 0.0000 -82301.4875 -82301.4875 0.0000 -4417.9081 -4411.9748 369451.9076 -4417.9081 -4411.9748 PRESSURE: 387 -4589.78 -55.0786 -82.2251 -55.0786 -4720.34 118.889 -82.2251 118.889 -4050.74 GPRESSURE: 387 -4551.43 -122.116 -86.471 -58.5191 -4713.02 119.454 -83.8649 76.8175 -4038.35 ENERGY: 387 2561.4448 4181.6314 6226.8296 24.0069 -95767.0315 420.4320 0.0000 0.0000 0.0000 -82352.6868 0.0000 -82352.6868 -82352.6868 0.0000 -4453.6187 -4434.2667 369451.9076 -4453.6187 -4434.2667 PRESSURE: 388 -4669.81 -58.8822 -118.132 -58.8822 -4857.54 147.293 -118.132 147.293 -4117.44 GPRESSURE: 388 -4587.39 -142.442 -97.6931 -65.1626 -4776.08 111.975 -89.6392 92.9074 -4072.1 ENERGY: 388 2647.6142 4181.8330 6222.5949 23.9300 -95837.3161 423.9189 0.0000 0.0000 0.0000 -82337.4251 0.0000 -82337.4251 -82337.4251 0.0000 -4548.2655 -4478.5255 369451.9076 -4548.2655 -4478.5255 LINE MINIMIZER BRACKET: DX 0.000524386 0.00104877 DU -51.1993 15.2617 DUDX -132511 -61978.3 94801.9 PRESSURE: 389 -4619.95 -57.2586 -95.9385 -57.2586 -4769.66 130.32 -95.9385 130.32 -4075.48 GPRESSURE: 389 -4566.96 -128.659 -89.858 -61.32 -4737.88 116.679 -85.8491 82.82 -4052.5 ENERGY: 389 2585.1867 4174.6648 6225.0030 23.9536 -95795.4258 420.3916 0.0000 0.0000 0.0000 -82366.2261 0.0000 -82366.2261 -82366.2261 0.0000 -4488.3621 -4452.4493 369451.9076 -4488.3621 -4452.4493 LINE MINIMIZER BRACKET: DX 0.000424676 0.000624096 DU -13.5393 28.801 DUDX -61978.3 -1114.11 94801.9 PRESSURE: 390 -4624.64 -57.5124 -98.019 -57.5124 -4777.61 132.014 -98.019 132.014 -4079.38 GPRESSURE: 390 -4569.15 -129.785 -90.4494 -61.7154 -4741.61 116.242 -86.147 83.7387 -4054.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2589.9227 4174.4448 6224.7476 23.9482 -95799.5926 420.5329 0.0000 0.0000 0.0000 -82365.9965 0.0000 -82365.9965 -82365.9965 0.0000 -4493.8771 -4455.0959 369451.9076 -4493.8771 -4455.0959 LINE MINIMIZER BRACKET: DX 0.000424676 6.24096e-05 DU -13.5393 0.229628 DUDX -61978.3 -1114.11 8118.93 PRESSURE: 391 -4620.5 -57.2882 -96.1798 -57.2882 -4770.58 130.518 -96.1798 130.518 -4075.94 GPRESSURE: 391 -4567.23 -128.786 -89.9253 -61.3653 -4738.32 116.629 -85.8842 82.9272 -4052.74 ENERGY: 391 2585.7204 4174.6286 6224.9732 23.9529 -95795.9171 420.4060 0.0000 0.0000 0.0000 -82366.2361 0.0000 -82366.2361 -82366.2361 0.0000 -4489.0049 -4452.7647 369451.9076 -4489.0049 -4452.7647 LINE MINIMIZER BRACKET: DX 7.25269e-06 5.51569e-05 DU -0.0100078 0.239636 DUDX -1114.11 -45.0224 8118.93 LINE MINIMIZER REDUCING GRADIENT FROM 268490 TO 268.49 PRESSURE: 392 -4639.02 -52.8182 -120.076 -52.8182 -4776.38 131.583 -120.076 131.583 -4110.34 GPRESSURE: 392 -4581.7 -121.417 -107.847 -50.4401 -4727.07 107.489 -103.118 84.5711 -4080.26 ENERGY: 392 2571.1290 4153.9076 6222.6419 24.3188 -95833.5326 417.6640 0.0000 0.0000 0.0000 -82443.8713 0.0000 -82443.8713 -82443.8713 0.0000 -4508.5786 -4463.0097 369451.9076 -4508.5786 -4463.0097 PRESSURE: 393 -4662.32 -45.9563 -146.368 -45.9563 -4794.07 133.146 -146.368 133.146 -4150.66 GPRESSURE: 393 -4593.95 -118.735 -126.838 -40.2146 -4716.68 97.7406 -120.532 85.3289 -4107.94 ENERGY: 393 2584.4612 4146.7744 6220.5329 24.7975 -95871.3862 418.4405 0.0000 0.0000 0.0000 -82476.3797 0.0000 -82476.3797 -82476.3797 0.0000 -4535.6848 -4472.8556 369451.9076 -4535.6848 -4472.8556 PRESSURE: 394 -4721.13 -23.3903 -211.009 -23.3903 -4865.78 137.012 -211.009 137.012 -4248.19 GPRESSURE: 394 -4609 -128.574 -174.816 -20.4922 -4698.16 76.7 -163.276 89.5273 -4163.52 ENERGY: 394 2699.6709 4174.2467 6216.9153 26.1865 -95947.7297 431.9380 0.0000 0.0000 0.0000 -82398.7724 0.0000 -82398.7724 -82398.7724 0.0000 -4611.7004 -4490.2243 369451.9076 -4611.7004 -4490.2243 LINE MINIMIZER BRACKET: DX 0.000371645 0.00074329 DU -32.5085 77.6074 DUDX -148722 -25306.2 238797 PRESSURE: 395 -4667.56 -44.2663 -152.046 -44.2663 -4799 133.514 -152.046 133.514 -4159.38 GPRESSURE: 395 -4596.15 -118.744 -130.938 -38.2285 -4714.65 95.7406 -124.227 85.51 -4113.46 ENERGY: 395 2590.5777 4147.0081 6220.1370 24.9086 -95878.9531 419.0228 0.0000 0.0000 0.0000 -82477.2990 0.0000 -82477.2990 -82477.2990 0.0000 -4541.9796 -4474.7546 369451.9076 -4541.9796 -4474.7546 LINE MINIMIZER BRACKET: DX 7.4329e-05 0.000668961 DU -0.9193 78.5267 DUDX -25306.2 -48.7093 238797 LINE MINIMIZER REDUCING GRADIENT FROM 267024 TO 267.024 PRESSURE: 396 -4679.37 -46.2712 -147.752 -46.2712 -4819.72 133.665 -147.752 133.665 -4159.94 GPRESSURE: 396 -4614.3 -115.746 -129.462 -36.1736 -4734.88 98.4592 -123.436 94.5361 -4120.91 ENERGY: 396 2568.1844 4133.6112 6217.2997 24.6620 -95918.3902 415.5880 0.0000 0.0000 0.0000 -82559.0449 0.0000 -82559.0449 -82559.0449 0.0000 -4553.0100 -4490.0284 369451.9076 -4553.0100 -4490.0284 PRESSURE: 397 -4696.73 -46.2164 -143.268 -46.2164 -4853.37 132.685 -143.268 132.685 -4167.09 GPRESSURE: 397 -4631.7 -113.072 -128.133 -34.6102 -4755.61 101.53 -122.123 103.224 -4128.82 ENERGY: 397 2564.3827 4132.7493 6214.6594 24.4454 -95958.0964 413.7031 0.0000 0.0000 0.0000 -82608.1565 0.0000 -82608.1565 -82608.1565 0.0000 -4572.3965 -4505.3743 369451.9076 -4572.3965 -4505.3743 PRESSURE: 398 -4747.01 -39.0611 -135.062 -39.0611 -4962.05 127.541 -135.062 127.541 -4200.9 GPRESSURE: 398 -4662.87 -106.68 -126.863 -32.3965 -4799.9 108.802 -119.068 121.374 -4147.25 ENERGY: 398 2618.3665 4167.5111 6209.7143 24.0996 -96038.5492 414.8621 0.0000 0.0000 0.0000 -82603.9957 0.0000 -82603.9957 -82603.9957 0.0000 -4636.6540 -4536.6739 369451.9076 -4636.6540 -4536.6739 LINE MINIMIZER BRACKET: DX 0.00036557 0.000731139 DU -49.1116 4.16078 DUDX -179456 -88812.9 102897 PRESSURE: 399 -4717.99 -44.0684 -139.251 -44.0684 -4897.48 130.803 -139.251 130.803 -4179.88 GPRESSURE: 399 -4647.24 -110.387 -127.293 -33.4478 -4775.95 104.763 -120.741 111.515 -4137.1 ENERGY: 399 2579.0691 4143.1295 6212.2997 24.2686 -95995.7822 413.3420 0.0000 0.0000 0.0000 -82623.6734 0.0000 -82623.6734 -82623.6734 0.0000 -4598.4521 -4520.0964 369451.9076 -4598.4521 -4520.0964 LINE MINIMIZER BRACKET: DX 0.000343556 0.000387583 DU -15.517 19.6777 DUDX -88812.9 -692.488 102897 PRESSURE: 400 -4720.65 -43.6754 -138.802 -43.6754 -4903.22 130.566 -138.802 130.566 -4181.64 GPRESSURE: 400 -4648.89 -110.04 -127.212 -33.3143 -4778.28 105.183 -120.566 112.506 -4138.05 TIMING: 400 CPU: 4.89558, 0.0110287/step Wall: 4.89558, 0.0110287/step, 0.0110287 hours remaining, 3587.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 2581.8899 4144.9692 6212.0384 24.2502 -96000.0282 413.3942 0.0000 0.0000 0.0000 -82623.4863 0.0000 -82623.4863 -82623.4863 0.0000 -4601.8370 -4521.7416 369451.9076 -4601.8370 -4521.7416 LINE MINIMIZER BRACKET: DX 0.000343556 3.87583e-05 DU -15.517 0.187098 DUDX -88812.9 -692.488 9447.93 PRESSURE: 401 -4718.25 -44.0321 -139.209 -44.0321 -4898.06 130.779 -139.209 130.779 -4180.06 GPRESSURE: 401 -4647.41 -110.354 -127.287 -33.4354 -4776.19 104.805 -120.726 111.613 -4137.2 ENERGY: 401 2579.3403 4143.3074 6212.2735 24.2667 -95996.2101 413.3463 0.0000 0.0000 0.0000 -82623.6758 0.0000 -82623.6758 -82623.6758 0.0000 -4598.7899 -4520.2644 369451.9076 -4598.7899 -4520.2644 LINE MINIMIZER BRACKET: DX 3.87583e-06 3.48825e-05 DU -0.002374 0.189472 DUDX -692.488 319.613 9447.93 PRESSURE: 402 -4718.21 -44.0375 -139.218 -44.0375 -4897.96 130.781 -139.218 130.781 -4180.03 GPRESSURE: 402 -4647.38 -110.359 -127.291 -33.4367 -4776.15 104.795 -120.731 111.594 -4137.18 ENERGY: 402 2579.2936 4143.2768 6212.2780 24.2670 -95996.1362 413.3456 0.0000 0.0000 0.0000 -82623.6751 0.0000 -82623.6751 -82623.6751 0.0000 -4598.7314 -4520.2352 369451.9076 -4598.7314 -4520.2352 LINE MINIMIZER BRACKET: DX 6.64485e-07 3.48825e-05 DU -0.000674633 0.189472 DUDX 146.056 319.613 9447.93 PRESSURE: 403 -4718.25 -44.0321 -139.209 -44.0321 -4898.06 130.779 -139.209 130.779 -4180.06 GPRESSURE: 403 -4647.41 -110.354 -127.287 -33.4354 -4776.19 104.805 -120.726 111.613 -4137.2 ENERGY: 403 2579.3403 4143.3074 6212.2735 24.2667 -95996.2101 413.3463 0.0000 0.0000 0.0000 -82623.6759 0.0000 -82623.6759 -82623.6759 0.0000 -4598.7899 -4520.2644 369451.9076 -4598.7899 -4520.2644 LINE MINIMIZER REDUCING GRADIENT FROM 188254 TO 188.254 PRESSURE: 404 -4720.81 -47.9799 -124.98 -47.9799 -4916.91 123.745 -124.98 123.745 -4169.87 GPRESSURE: 404 -4664.82 -106.535 -115.022 -39.3622 -4812.01 104.554 -108.49 113.884 -4136.53 ENERGY: 404 2567.3400 4138.3332 6209.6610 23.8846 -96035.0955 410.4146 0.0000 0.0000 0.0000 -82685.4621 0.0000 -82685.4621 -82685.4621 0.0000 -4602.5293 -4537.7859 369451.9076 -4602.5293 -4537.7859 PRESSURE: 405 -4725.87 -52.0587 -113.227 -52.0587 -4942.98 117.294 -113.227 117.294 -4164.92 GPRESSURE: 405 -4679.37 -105.108 -104.658 -45.829 -4846.81 103.723 -98.5618 116.631 -4135.93 ENERGY: 405 2571.4536 4140.9747 6207.1116 23.5518 -96074.2899 410.5137 0.0000 0.0000 0.0000 -82720.6845 0.0000 -82720.6845 -82720.6845 0.0000 -4611.2540 -4554.0382 369451.9076 -4611.2540 -4554.0382 PRESSURE: 406 -4744.13 -60.1918 -97.3853 -60.1918 -5017.19 106.307 -97.3853 106.307 -4170.81 GPRESSURE: 406 -4699.47 -104.908 -88.7104 -61.0581 -4915.34 101.17 -84.7184 122.424 -4136.07 ENERGY: 406 2629.2594 4167.3754 6202.1212 23.0218 -96153.4347 419.1557 0.0000 0.0000 0.0000 -82712.5013 0.0000 -82712.5013 -82712.5013 0.0000 -4644.0412 -4583.6271 369451.9076 -4644.0412 -4583.6271 LINE MINIMIZER BRACKET: DX 0.000400256 0.000800512 DU -35.2224 8.18327 DUDX -121033 -55189.1 75900.9 PRESSURE: 407 -4732.24 -55.4928 -105.238 -55.4928 -4970.55 112.328 -105.238 112.328 -4164.67 GPRESSURE: 407 -4689.48 -104.928 -97.1855 -51.7899 -4875.58 102.724 -91.732 119.072 -4135.53 ENERGY: 407 2587.6637 4148.8313 6204.9932 23.3069 -96107.4385 412.7553 0.0000 0.0000 0.0000 -82729.8881 0.0000 -82729.8881 -82729.8881 0.0000 -4622.4872 -4566.8629 369451.9076 -4622.4872 -4566.8629 LINE MINIMIZER BRACKET: DX 0.000337704 0.000462808 DU -9.20358 17.3869 DUDX -55189.1 -135.049 75900.9 LINE MINIMIZER REDUCING GRADIENT FROM 260312 TO 260.312 PRESSURE: 408 -4729.87 -50.4666 -114.13 -50.4666 -4949.02 104.986 -114.13 104.986 -4180.67 GPRESSURE: 408 -4689.1 -93.7889 -101.526 -49.2067 -4868.1 92.0774 -97.3708 111.515 -4150.14 ENERGY: 408 2574.4885 4145.9025 6202.0740 23.3929 -96157.6361 417.1933 0.0000 0.0000 0.0000 -82794.5848 0.0000 -82794.5848 -82794.5848 0.0000 -4619.8565 -4569.1144 369451.9076 -4619.8565 -4569.1144 PRESSURE: 409 -4730.98 -44.4449 -125.693 -44.4449 -4935.67 99.4414 -125.693 99.4414 -4204.6 GPRESSURE: 409 -4684.22 -81.161 -107.48 -47.2402 -4862.68 81.934 -105.522 104.355 -4165.72 ENERGY: 409 2583.0387 4151.0580 6199.2338 23.5698 -96208.1699 425.0198 0.0000 0.0000 0.0000 -82826.2498 0.0000 -82826.2498 -82826.2498 0.0000 -4623.7499 -4570.8716 369451.9076 -4623.7499 -4570.8716 PRESSURE: 410 -4731.68 -33.7247 -159.175 -33.7247 -4931.25 93.4966 -159.175 93.4966 -4275.94 GPRESSURE: 410 -4639.41 -38.9637 -125.182 -52.2748 -4863.02 63.1725 -133.608 88.2374 -4199.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2667.6003 4183.4794 6193.9066 24.2141 -96310.3015 457.4420 0.0000 0.0000 0.0000 -82783.6590 0.0000 -82783.6590 -82783.6590 0.0000 -4646.2920 -4567.4733 369451.9076 -4646.2920 -4567.4733 LINE MINIMIZER BRACKET: DX 0.000310934 0.000621868 DU -31.665 42.5908 DUDX -155122 -47650.7 194437 PRESSURE: 411 -4731.96 -41.8049 -131.28 -41.8049 -4932.36 97.6279 -131.28 97.6279 -4216.7 GPRESSURE: 411 -4680.06 -75.0033 -110.409 -46.8389 -4861.17 77.8984 -109.732 101.38 -4172.4 ENERGY: 411 2592.9523 4155.3985 6198.0975 23.6696 -96228.9448 429.4455 0.0000 0.0000 0.0000 -82829.3814 0.0000 -82829.3814 -82829.3814 0.0000 -4627.0054 -4571.2080 369451.9076 -4627.0054 -4571.2080 LINE MINIMIZER BRACKET: DX 0.000127573 0.000494295 DU -3.13159 45.7224 DUDX -47650.7 -2057.43 194437 PRESSURE: 412 -4732.37 -40.8023 -133.599 -40.8023 -4931.45 96.9634 -133.599 96.9634 -4221.75 GPRESSURE: 412 -4678 -72.4046 -111.633 -46.8132 -4860.78 76.3218 -111.53 100.168 -4175.04 ENERGY: 412 2597.8099 4157.4147 6197.6625 23.7127 -96237.0317 431.3932 0.0000 0.0000 0.0000 -82829.0388 0.0000 -82829.0388 -82829.0388 0.0000 -4628.5268 -4571.2742 369451.9076 -4628.5268 -4571.2742 LINE MINIMIZER BRACKET: DX 0.000127573 4.94295e-05 DU -3.13159 0.342623 DUDX -47650.7 -2057.43 15968 PRESSURE: 413 -4732 -41.6925 -131.546 -41.6925 -4932.24 97.5616 -131.546 97.5616 -4217.27 GPRESSURE: 413 -4679.84 -74.7159 -110.551 -46.8348 -4861.12 77.7292 -109.938 101.255 -4172.7 ENERGY: 413 2593.4793 4155.6199 6198.0475 23.6744 -96229.8699 429.6613 0.0000 0.0000 0.0000 -82829.3873 0.0000 -82829.3873 -82829.3873 0.0000 -4627.1731 -4571.2183 369451.9076 -4627.1731 -4571.2183 LINE MINIMIZER BRACKET: DX 5.65681e-06 4.37727e-05 DU -0.00592518 0.348548 DUDX -2057.43 -6.02902 15968 LINE MINIMIZER REDUCING GRADIENT FROM 211490 TO 211.49 PRESSURE: 414 -4732.53 -45.7377 -133.287 -45.7377 -4920.99 95.5189 -133.287 95.5189 -4217.16 GPRESSURE: 414 -4679.27 -69.1299 -116.194 -48.5337 -4867.06 76.0695 -115.289 101.483 -4178.18 ENERGY: 414 2582.2561 4150.3271 6195.0039 23.7436 -96280.7894 437.0100 0.0000 0.0000 0.0000 -82892.4487 0.0000 -82892.4487 -82892.4487 0.0000 -4623.5575 -4574.8375 369451.9076 -4623.5575 -4574.8375 PRESSURE: 415 -4736.8 -48.6878 -135.435 -48.6878 -4915.79 92.7473 -135.435 92.7473 -4223.03 GPRESSURE: 415 -4676.4 -63.4935 -122.273 -49.9907 -4873.13 74.123 -121.33 101.36 -4183.88 ENERGY: 415 2582.1663 4149.3899 6192.0230 23.8209 -96332.0706 445.9106 0.0000 0.0000 0.0000 -82938.7599 0.0000 -82938.7599 -82938.7599 0.0000 -4625.2076 -4577.8021 369451.9076 -4625.2076 -4577.8021 PRESSURE: 416 -4755.59 -50.4564 -141.062 -50.4564 -4923.15 84.4904 -141.062 84.4904 -4253.21 GPRESSURE: 416 -4661.71 -51.6098 -136.949 -50.6716 -4885.52 69.0643 -136.015 99.9929 -4196.16 ENERGY: 416 2615.5778 4160.0228 6186.2539 23.9993 -96435.8041 468.9258 0.0000 0.0000 0.0000 -82981.0244 0.0000 -82981.0244 -82981.0244 0.0000 -4643.9808 -4581.1327 369451.9076 -4643.9808 -4581.1327 PRESSURE: 417 -4813.36 -28.2143 -159.823 -28.2143 -5004.88 52.6726 -159.823 52.6726 -4385.45 GPRESSURE: 417 -4556.86 -26.055 -198.551 -23.6955 -4910.99 47.2905 -183.622 93.6033 -4218.84 ENERGY: 417 2815.8341 4227.4190 6175.5427 24.4466 -96647.9614 547.3707 0.0000 0.0000 0.0000 -82857.3482 0.0000 -82857.3482 -82857.3482 0.0000 -4734.5625 -4562.2319 369451.9076 -4734.5625 -4562.2319 LINE MINIMIZER BRACKET: DX 0.000675232 0.00135046 DU -42.2645 123.676 DUDX -112408 -12589.5 202382 PRESSURE: 418 -4760.75 -50.0215 -142.433 -50.0215 -4927.47 82.386 -142.433 82.386 -4262.13 GPRESSURE: 418 -4656.92 -49.1181 -140.541 -50.1933 -4888.09 67.8446 -139.485 99.6094 -4198.65 ENERGY: 418 2627.6406 4164.0725 6185.1315 24.0387 -96456.7412 474.4932 0.0000 0.0000 0.0000 -82981.3646 0.0000 -82981.3646 -82981.3646 0.0000 -4650.1152 -4581.2183 369451.9076 -4650.1152 -4581.2183 LINE MINIMIZER BRACKET: DX 0.000135046 0.00121542 DU -0.340195 124.016 DUDX -12589.5 7599.51 202382 PRESSURE: 419 -4758.79 -50.2142 -141.918 -50.2142 -4925.76 83.1807 -141.918 83.1807 -4258.68 GPRESSURE: 419 -4658.83 -50.0523 -139.167 -50.4023 -4887.14 68.2993 -138.168 99.7408 -4197.73 ENERGY: 419 2622.9008 4162.4786 6185.5517 24.0238 -96448.8913 472.3601 0.0000 0.0000 0.0000 -82981.5763 0.0000 -82981.5763 -82981.5763 0.0000 -4647.7433 -4581.2348 369451.9076 -4647.7433 -4581.2348 LINE MINIMIZER BRACKET: DX 8.43335e-05 5.07128e-05 DU -0.55195 0.211754 DUDX -12589.5 4.57473 7599.51 LINE MINIMIZER REDUCING GRADIENT FROM 367273 TO 367.273 PRESSURE: 420 -4786.13 -65.8545 -112.517 -65.8545 -4934.86 66.2704 -112.517 66.2704 -4211.26 GPRESSURE: 420 -4704.17 -70.0049 -131.384 -45.9651 -4914.09 69.6834 -118.143 101.099 -4164.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2609.5227 4151.3364 6177.7631 23.1920 -96576.1563 484.7986 0.0000 0.0000 0.0000 -83129.5436 0.0000 -83129.5436 -83129.5436 0.0000 -4644.0820 -4594.1035 369451.9076 -4644.0820 -4594.1035 PRESSURE: 421 -4828.47 -83.528 -94.3459 -83.528 -4983.09 49.7692 -94.3459 49.7692 -4195.4 GPRESSURE: 421 -4724.93 -77.5306 -128.949 -46.3186 -4945.91 70.665 -108.923 99.6775 -4135.61 ENERGY: 421 2657.8698 4167.6559 6170.5859 22.6385 -96706.0524 512.4627 0.0000 0.0000 0.0000 -83174.8396 0.0000 -83174.8396 -83174.8396 0.0000 -4668.9849 -4602.1508 369451.9076 -4668.9849 -4602.1508 PRESSURE: 422 -4982.94 -109.773 -85.3988 -109.773 -5196.12 11.3821 -85.3988 11.3821 -4258.83 GPRESSURE: 422 -4734.75 -76.2048 -145.758 -41.7803 -5012.76 69.3005 -116.476 91.2525 -4090.46 ENERGY: 422 2937.0657 4282.1571 6157.8834 22.0826 -96973.4358 602.0843 0.0000 0.0000 0.0000 -82972.1627 0.0000 -82972.1627 -82972.1627 0.0000 -4812.6283 -4612.6563 369451.9076 -4812.6283 -4612.6563 LINE MINIMIZER BRACKET: DX 0.000551068 0.00110214 DU -45.2961 202.677 DUDX -173004 7484.42 361388 PRESSURE: 423 -4823.31 -81.8282 -95.7163 -81.8282 -4976.51 51.4449 -95.7163 51.4449 -4195.45 GPRESSURE: 423 -4723.5 -77.0994 -128.898 -46.2922 -4942.65 70.5867 -109.435 99.8835 -4138.14 ENERGY: 423 2650.2881 4164.7774 6171.2770 22.6840 -96692.9374 509.1625 0.0000 0.0000 0.0000 -83174.7484 0.0000 -83174.7484 -83174.7484 0.0000 -4665.0891 -4601.4328 369451.9076 -4665.0891 -4601.4328 LINE MINIMIZER BRACKET: DX 5.51068e-05 0.00110214 DU -0.0912694 202.677 DUDX -10251.5 7484.42 361388 PRESSURE: 424 -4826.32 -82.8576 -94.8966 -82.8576 -4980.37 50.4621 -94.8966 50.4621 -4195.39 GPRESSURE: 424 -4724.35 -77.3838 -128.92 -46.3317 -4944.6 70.6388 -109.123 99.7721 -4136.65 ENERGY: 424 2654.6923 4166.4440 6170.8681 22.6569 -96700.6873 511.0982 0.0000 0.0000 0.0000 -83174.9277 0.0000 -83174.9277 -83174.9277 0.0000 -4667.3594 -4601.8666 369451.9076 -4667.3594 -4601.8666 LINE MINIMIZER BRACKET: DX 3.25459e-05 2.25609e-05 DU -0.179368 0.0880982 DUDX -10251.5 228.428 7484.42 LINE MINIMIZER REDUCING GRADIENT FROM 434128 TO 434.128 PRESSURE: 425 -4825.99 -85.9482 -94.0963 -85.9482 -4971.41 47.3645 -94.0963 47.3645 -4222.67 GPRESSURE: 425 -4756.7 -71.498 -129.002 -44.1004 -4934.3 76.3008 -107.789 92.9163 -4173.4 ENERGY: 425 2627.0534 4156.3044 6163.5715 23.1092 -96836.1869 536.2392 0.0000 0.0000 0.0000 -83329.9093 0.0000 -83329.9093 -83329.9093 0.0000 -4673.3563 -4621.4663 369451.9076 -4673.3563 -4621.4663 PRESSURE: 426 -4857.28 -84.108 -100.215 -84.108 -5015.03 36.0992 -100.215 36.0992 -4294.41 GPRESSURE: 426 -4779.73 -61.9776 -138.204 -36.4756 -4930.29 81.5552 -113.418 86.0744 -4216.31 ENERGY: 426 2683.8808 4182.7900 6157.1066 23.8539 -96974.9639 573.1223 0.0000 0.0000 0.0000 -83354.2105 0.0000 -83354.2105 -83354.2105 0.0000 -4722.2411 -4642.1136 369451.9076 -4722.2411 -4642.1136 PRESSURE: 427 -5020.26 -61.8025 -140.123 -61.8025 -5249.87 -14.5678 -140.123 -14.5678 -4565.89 GPRESSURE: 427 -4805.17 -28.2794 -183.599 -15.8945 -4931.19 88.0674 -145.961 60.3796 -4311.84 ENERGY: 427 3039.7510 4358.5149 6145.8967 26.5480 -97262.2283 685.5777 0.0000 0.0000 0.0000 -83005.9400 0.0000 -83005.9400 -83005.9400 0.0000 -4945.3390 -4682.7336 369451.9076 -4945.3390 -4682.7336 LINE MINIMIZER BRACKET: DX 0.000509591 0.00101918 DU -24.3012 348.27 DUDX -175405 80228.9 605884 PRESSURE: 428 -4843.92 -85.2203 -97.4597 -85.2203 -4995.75 40.5284 -97.4597 40.5284 -4267.1 GPRESSURE: 428 -4773.29 -65.301 -134.363 -39.3133 -4930.9 79.9133 -110.887 88.2901 -4202.22 ENERGY: 428 2657.0892 4170.4082 6159.0545 23.5847 -96931.0885 560.3510 0.0000 0.0000 0.0000 -83360.6008 0.0000 -83360.6008 -83360.6008 0.0000 -4702.2541 -4635.4696 369451.9076 -4702.2541 -4635.4696 LINE MINIMIZER BRACKET: DX 0.000349784 0.000159807 DU -30.6915 6.39029 DUDX -175405 -91.2786 80228.9 LINE MINIMIZER REDUCING GRADIENT FROM 304714 TO 304.714 PRESSURE: 429 -4853.92 -95.6661 -86.6382 -95.6661 -5000.95 58.0342 -86.6382 58.0342 -4286.1 GPRESSURE: 429 -4800.61 -84.9965 -118.362 -63.6418 -4967.43 82.1171 -98.6059 91.9346 -4239.16 ENERGY: 429 2622.8993 4157.5796 6152.0039 23.2798 -97043.1572 589.5757 0.0000 0.0000 0.0000 -83497.8188 0.0000 -83497.8188 -83497.8188 0.0000 -4713.6553 -4669.0673 369451.9076 -4713.6553 -4669.0673 PRESSURE: 430 -4888.25 -101.92 -81.1735 -101.92 -5046.05 74.1186 -81.1735 74.1186 -4335.49 GPRESSURE: 430 -4823.79 -105.438 -105.354 -88.9556 -5006.44 84.2203 -89.1976 94.5153 -4277.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2647.2353 4166.0213 6145.1081 22.9936 -97157.6892 625.6188 0.0000 0.0000 0.0000 -83550.7121 0.0000 -83550.7121 -83550.7121 0.0000 -4756.5951 -4702.6351 369451.9076 -4756.5951 -4702.6351 PRESSURE: 431 -5035.38 -107.225 -82.2875 -107.225 -5250.9 100.016 -82.2875 100.016 -4523.79 GPRESSURE: 431 -4862 -160.18 -82.0945 -155.312 -5081.88 87.6594 -64.9579 88.1542 -4354.75 ENERGY: 431 2876.5025 4244.8554 6131.9342 22.4867 -97393.8055 718.8474 0.0000 0.0000 0.0000 -83399.1792 0.0000 -83399.1792 -83399.1792 0.0000 -4936.6898 -4766.2071 369451.9076 -4936.6898 -4766.2071 LINE MINIMIZER BRACKET: DX 0.000589453 0.00117891 DU -52.8933 151.533 DUDX -161374 -17840.7 276452 PRESSURE: 432 -4898.21 -102.758 -80.6481 -102.758 -5059.82 77.1971 -80.6481 77.1971 -4349.05 GPRESSURE: 432 -4828.14 -109.796 -102.962 -94.3911 -5014.42 84.6956 -87.378 94.8406 -4285.54 ENERGY: 432 2659.2329 4170.2552 6143.7430 22.9388 -97180.9071 633.6062 0.0000 0.0000 0.0000 -83551.1310 0.0000 -83551.1310 -83551.1310 0.0000 -4769.0245 -4709.3658 369451.9076 -4769.0245 -4709.3658 LINE MINIMIZER BRACKET: DX 0.000117891 0.00106102 DU -0.41892 151.952 DUDX -17840.7 11123.2 276452 PRESSURE: 433 -4894.36 -102.478 -80.8372 -102.478 -5054.44 76.0395 -80.8372 76.0395 -4343.8 GPRESSURE: 433 -4826.55 -108.154 -103.875 -92.3347 -5011.42 84.5173 -88.0812 94.7324 -4282.58 ENERGY: 433 2654.4047 4168.5514 6144.2596 22.9595 -97172.1281 630.5483 0.0000 0.0000 0.0000 -83551.4045 0.0000 -83551.4045 -83551.4045 0.0000 -4764.1969 -4706.8499 369451.9076 -4764.1969 -4706.8499 LINE MINIMIZER BRACKET: DX 7.32169e-05 4.46737e-05 DU -0.692433 0.273513 DUDX -17840.7 134.83 11123.2 LINE MINIMIZER REDUCING GRADIENT FROM 333903 TO 333.903 PRESSURE: 434 -4932.28 -85.377 -74.6197 -85.377 -5045.75 61.2835 -74.6197 61.2835 -4336.7 GPRESSURE: 434 -4841.05 -99.2801 -95.8511 -86.2386 -4979.19 66.3031 -77.1685 78.9906 -4263.75 ENERGY: 434 2645.0692 4149.0080 6136.2072 21.8315 -97305.3200 667.3960 0.0000 0.0000 0.0000 -83685.8082 0.0000 -83685.8082 -83685.8082 0.0000 -4771.5787 -4694.6655 369451.9076 -4771.5787 -4694.6655 PRESSURE: 435 -4998.38 -66.7334 -73.5613 -66.7334 -5080.71 45.2809 -73.5613 45.2809 -4357.73 GPRESSURE: 435 -4858.72 -91.0897 -91.7237 -79.6023 -4952.07 48.8458 -68.8748 62.6285 -4246.79 ENERGY: 435 2696.3092 4150.2677 6128.6277 20.9534 -97440.7418 710.2713 0.0000 0.0000 0.0000 -83734.3126 0.0000 -83734.3126 -83734.3126 0.0000 -4812.2755 -4685.8617 369451.9076 -4812.2755 -4685.8617 PRESSURE: 436 -5215.38 -30.6394 -77.7105 -30.6394 -5278.51 12.5041 -77.7105 12.5041 -4492.95 GPRESSURE: 436 -4903.76 -81.998 -88.3573 -70.2759 -4914.55 14.5793 -53.0336 26.5883 -4217.79 ENERGY: 436 2986.7228 4213.6279 6114.6990 19.7384 -97719.4940 813.9868 0.0000 0.0000 0.0000 -83570.7191 0.0000 -83570.7191 -83570.7191 0.0000 -4995.6130 -4678.7013 369451.9076 -4995.6130 -4678.7013 LINE MINIMIZER BRACKET: DX 0.000530729 0.00106146 DU -48.5045 163.594 DUDX -172402 -11129.6 324073 PRESSURE: 437 -5015.04 -62.9599 -73.6673 -62.9599 -5093.07 41.9363 -73.6673 41.9363 -4365.64 GPRESSURE: 437 -4862.73 -89.6784 -91.1318 -78.3366 -4947.5 45.4009 -67.2748 59.2572 -4243.74 ENERGY: 437 2713.9485 4152.9508 6127.1602 20.8022 -97468.2246 719.5404 0.0000 0.0000 0.0000 -83733.8225 0.0000 -83733.8225 -83733.8225 0.0000 -4824.5849 -4684.6552 369451.9076 -4824.5849 -4684.6552 LINE MINIMIZER BRACKET: DX 0.000530729 0.000106146 DU -48.5045 0.490122 DUDX -172402 -11129.6 21315.3 PRESSURE: 438 -5004.18 -65.4071 -73.5955 -65.4071 -5084.87 44.1067 -73.5955 44.1067 -4360.38 GPRESSURE: 438 -4860.16 -90.5892 -91.5125 -79.1579 -4950.41 47.6318 -68.3149 61.4431 -4245.7 ENERGY: 438 2702.2589 4151.1237 6128.1074 20.8991 -97450.4492 713.5204 0.0000 0.0000 0.0000 -83734.5396 0.0000 -83734.5396 -83734.5396 0.0000 -4816.4776 -4685.4258 369451.9076 -4816.4776 -4685.4258 LINE MINIMIZER BRACKET: DX 3.75105e-05 6.86353e-05 DU -0.227006 0.717128 DUDX -11129.6 322.078 21315.3 LINE MINIMIZER REDUCING GRADIENT FROM 455929 TO 455.929 PRESSURE: 439 -5074.49 -64.08 -84.1063 -64.08 -5142.51 42.9249 -84.1063 42.9249 -4422.31 GPRESSURE: 439 -4887.24 -94.8764 -104.024 -72.55 -4957.96 61.2023 -79.7144 68.8643 -4264.77 ENERGY: 439 2688.3856 4132.4698 6120.3935 21.0245 -97614.5212 768.4477 0.0000 0.0000 0.0000 -83883.8002 0.0000 -83883.8002 -83883.8002 0.0000 -4879.7707 -4703.3217 369451.9076 -4879.7707 -4703.3217 PRESSURE: 440 -5184.78 -56.8096 -97.1452 -56.8096 -5247.18 45.9295 -97.1452 45.9295 -4520.98 GPRESSURE: 440 -4917.08 -99.7553 -118.484 -67.2572 -4967.9 76.3845 -93.6103 77.5837 -4286.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2735.2660 4134.0639 6113.5120 21.3345 -97782.1214 830.3139 0.0000 0.0000 0.0000 -83947.6312 0.0000 -83947.6312 -83947.6312 0.0000 -4984.3112 -4723.7438 369451.9076 -4984.3112 -4723.7438 PRESSURE: 441 -5522.66 -24.068 -134.411 -24.068 -5593.19 66.641 -134.411 66.641 -4830.63 GPRESSURE: 441 -4980.84 -111.559 -153.472 -60.2949 -4994.19 111.736 -130.607 100.367 -4335.05 ENERGY: 441 3021.3624 4205.3022 6102.6820 22.6226 -98127.7103 978.0902 0.0000 0.0000 0.0000 -83797.6510 0.0000 -83797.6510 -83797.6510 0.0000 -5315.4933 -4770.0261 369451.9076 -5315.4933 -4770.0261 LINE MINIMIZER BRACKET: DX 0.000446094 0.000892188 DU -63.831 149.98 DUDX -240956 -43269.2 387286 PRESSURE: 442 -5212.26 -54.4562 -100.18 -54.4562 -5274.2 47.0242 -100.18 47.0242 -4545.74 GPRESSURE: 442 -4923.5 -100.719 -121.656 -66.2098 -4970.11 79.6089 -96.7671 79.4603 -4290.9 ENERGY: 442 2752.5838 4137.0810 6112.2165 21.4228 -97816.8202 843.8866 0.0000 0.0000 0.0000 -83949.6295 0.0000 -83949.6295 -83949.6295 0.0000 -5010.7336 -4728.1723 369451.9076 -5010.7336 -4728.1723 LINE MINIMIZER BRACKET: DX 9.13179e-05 0.00080087 DU -1.99837 151.979 DUDX -43269.2 -1310.89 387286 PRESSURE: 443 -5237.79 -52.2749 -103.024 -52.2749 -5299.66 48.2109 -103.024 48.2109 -4568.68 GPRESSURE: 443 -4929.26 -101.673 -124.567 -65.4257 -4972.31 82.5513 -99.701 81.2223 -4294.98 ENERGY: 443 2769.9709 4140.5081 6111.1138 21.5078 -97847.4282 856.0577 0.0000 0.0000 0.0000 -83948.2699 0.0000 -83948.2699 -83948.2699 0.0000 -5035.3759 -4732.1828 369451.9076 -5035.3759 -4732.1828 LINE MINIMIZER BRACKET: DX 9.13179e-05 8.0087e-05 DU -1.99837 1.35965 DUDX -43269.2 -1310.89 35891.1 PRESSURE: 444 -5214.77 -54.2321 -100.463 -54.2321 -5276.67 47.1285 -100.463 47.1285 -4547.98 GPRESSURE: 444 -4924.08 -100.798 -121.949 -66.1153 -4970.32 79.8922 -97.0603 79.6268 -4291.31 ENERGY: 444 2754.2298 4137.3907 6112.1048 21.4310 -97819.8744 845.0923 0.0000 0.0000 0.0000 -83949.6259 0.0000 -83949.6259 -83949.6259 0.0000 -5013.1371 -4728.5690 369451.9076 -5013.1371 -4728.5690 LINE MINIMIZER BRACKET: DX 9.13179e-05 8.0087e-06 DU -1.99837 0.00365902 DUDX -43269.2 -1310.89 2391.97 PRESSURE: 445 -5213.19 -54.37 -100.289 -54.37 -5275.11 47.0622 -100.289 47.0622 -4546.56 GPRESSURE: 445 -4923.72 -100.745 -121.768 -66.1705 -4970.18 79.7137 -96.8799 79.5214 -4291.04 ENERGY: 445 2753.1917 4137.1949 6112.1751 21.4259 -97817.9475 844.3333 0.0000 0.0000 0.0000 -83949.6266 0.0000 -83949.6266 -83949.6266 0.0000 -5011.6179 -4728.3139 369451.9076 -5011.6179 -4728.3139 LINE MINIMIZER BRACKET: DX 9.13179e-05 2.96943e-06 DU -1.99837 0.00293314 DUDX -43269.2 -1310.89 61.6073 LINE MINIMIZER REDUCING GRADIENT FROM 329667 TO 329.667 PRESSURE: 446 -5144.71 -63.2174 -90.6746 -63.2174 -5216.36 52.4361 -90.6746 52.4361 -4512.47 GPRESSURE: 446 -4918.91 -101.97 -111.635 -62.683 -4977.75 92.5226 -92.1383 87.7854 -4302.68 ENERGY: 446 2719.5331 4112.8987 6105.5129 20.8981 -97940.0868 892.9747 0.0000 0.0000 0.0000 -84088.2694 0.0000 -84088.2694 -84088.2694 0.0000 -4957.8445 -4733.1136 369451.9076 -4957.8445 -4733.1136 PRESSURE: 447 -5105.29 -72.669 -80.4599 -72.669 -5188.08 56.5301 -80.4599 56.5301 -4511.67 GPRESSURE: 447 -4914.56 -105.092 -101.854 -61.4044 -4985.43 105.862 -87.3255 96.7307 -4316.22 ENERGY: 447 2726.3050 4107.7617 6099.2935 20.4414 -98064.2931 946.0436 0.0000 0.0000 0.0000 -84164.4478 0.0000 -84164.4478 -84164.4478 0.0000 -4935.0121 -4738.7373 369451.9076 -4935.0121 -4738.7373 PRESSURE: 448 -5115.43 -92.9539 -62.1307 -92.9539 -5226.1 60.9729 -62.1307 60.9729 -4606.55 GPRESSURE: 448 -4906.23 -115.667 -84.0022 -64.2575 -5004.24 134.114 -78.5917 117.514 -4348.46 ENERGY: 448 2860.1812 4154.7988 6088.2016 19.7157 -98319.5545 1065.8208 0.0000 0.0000 0.0000 -84130.8364 0.0000 -84130.8364 -84130.8364 0.0000 -4982.6923 -4752.9753 369451.9076 -4982.6923 -4752.9753 LINE MINIMIZER BRACKET: DX 0.000515726 0.00103145 DU -76.1784 33.6114 DUDX -207911 -87833.9 154735 PRESSURE: 449 -5095.14 -79.7514 -73.3171 -79.7514 -5187.35 58.5952 -73.3171 58.5952 -4531.7 GPRESSURE: 449 -4911.62 -108.278 -95.1147 -61.5557 -4991.81 115.812 -84.0228 103.709 -4327.28 ENERGY: 449 2756.3734 4116.1505 6095.0429 20.1492 -98156.3918 987.5706 0.0000 0.0000 0.0000 -84181.1053 0.0000 -84181.1053 -84181.1053 0.0000 -4938.0641 -4743.5702 369451.9076 -4938.0641 -4743.5702 LINE MINIMIZER BRACKET: DX 0.000376167 0.000655284 DU -16.6575 50.2689 DUDX -87833.9 -265.076 154735 LINE MINIMIZER REDUCING GRADIENT FROM 329955 TO 329.955 PRESSURE: 450 -5007.16 -61.2141 -93.7939 -61.2141 -5067.55 69.4419 -93.7939 69.4419 -4425.22 GPRESSURE: 450 -4876.21 -89.5374 -103.263 -47.9583 -4945.38 104.101 -90.6764 95.0346 -4276.6 TIMING: 450 CPU: 5.44276, 0.0109435/step Wall: 5.44276, 0.0109435/step, 0.0107915 hours remaining, 3587.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 2718.1703 4107.2065 6089.3729 20.0047 -98275.8620 1038.9757 0.0000 0.0000 0.0000 -84302.1320 0.0000 -84302.1320 -84302.1320 0.0000 -4833.3111 -4699.3987 369451.9076 -4833.3111 -4699.3987 PRESSURE: 451 -4947.66 -42.0959 -115.242 -42.0959 -4983.85 81.0738 -115.242 81.0738 -4348.21 GPRESSURE: 451 -4841.54 -72.2438 -111.539 -36.1274 -4905.99 93.4194 -97.1712 87.5711 -4229.99 ENERGY: 451 2740.2607 4117.7989 6084.0529 19.9297 -98397.1918 1094.7668 0.0000 0.0000 0.0000 -84340.3829 0.0000 -84340.3829 -84340.3829 0.0000 -4759.9069 -4659.1717 369451.9076 -4759.9069 -4659.1717 PRESSURE: 452 -4915.89 -2.16467 -160.118 -2.16467 -4924.97 108.73 -160.118 108.73 -4280.94 GPRESSURE: 452 -4774.53 -40.9326 -127.796 -16.7887 -4848.95 76.6576 -109.3 77.9391 -4148.46 ENERGY: 452 2961.9503 4200.7399 6074.6496 19.9991 -98645.6287 1219.5001 0.0000 0.0000 0.0000 -84168.7899 0.0000 -84168.7899 -84168.7899 0.0000 -4707.2666 -4590.6459 369451.9076 -4707.2666 -4590.6459 LINE MINIMIZER BRACKET: DX 0.000492029 0.000984059 DU -38.2509 171.593 DUDX -161727 6332.41 342937 PRESSURE: 453 -4952.36 -44.0319 -113.092 -44.0319 -4990.62 79.8156 -113.092 79.8156 -4354.64 GPRESSURE: 453 -4845.01 -73.9182 -110.744 -37.2384 -4909.64 94.3855 -96.5619 88.2049 -4234.51 ENERGY: 453 2735.3605 4115.8396 6084.5682 19.9340 -98385.0104 1088.9921 0.0000 0.0000 0.0000 -84340.3159 0.0000 -84340.3159 -84340.3159 0.0000 -4765.8727 -4663.0531 369451.9076 -4765.8727 -4663.0531 LINE MINIMIZER BRACKET: DX 4.92029e-05 0.000984059 DU -0.0669293 171.593 DUDX -10475.3 6332.41 342937 PRESSURE: 454 -4949.55 -42.8927 -114.364 -42.8927 -4986.61 80.555 -114.364 80.555 -4350.83 GPRESSURE: 454 -4842.96 -72.932 -111.22 -36.5807 -4907.5 93.8164 -96.9277 87.8284 -4231.85 ENERGY: 454 2738.1718 4116.9680 6084.2645 19.9314 -98392.1813 1092.3847 0.0000 0.0000 0.0000 -84340.4609 0.0000 -84340.4609 -84340.4609 0.0000 -4762.3301 -4660.7694 369451.9076 -4762.3301 -4660.7694 LINE MINIMIZER BRACKET: DX 2.89517e-05 2.02513e-05 DU -0.145001 0.0780712 DUDX -10475.3 -585.458 6332.41 PRESSURE: 455 -4949.36 -42.8084 -114.452 -42.8084 -4986.33 80.614 -114.452 80.614 -4350.57 GPRESSURE: 455 -4842.82 -72.8589 -111.252 -36.5309 -4907.35 93.7841 -96.9522 87.8097 -4231.66 ENERGY: 455 2738.3761 4117.0495 6084.2433 19.9312 -98392.6844 1092.6226 0.0000 0.0000 0.0000 -84340.4617 0.0000 -84340.4617 -84340.4617 0.0000 -4762.0877 -4660.6114 369451.9076 -4762.0877 -4660.6114 LINE MINIMIZER BRACKET: DX 2.02513e-06 1.82261e-05 DU -0.000746859 0.0788181 DUDX -585.458 106.202 6332.41 LINE MINIMIZER REDUCING GRADIENT FROM 364359 TO 364.359 PRESSURE: 456 -4904.41 -60.6503 -120.165 -60.6503 -4953.27 104.348 -120.165 104.348 -4312.34 GPRESSURE: 456 -4823.69 -88.2687 -112.146 -55.9484 -4905.95 103.425 -94.2703 98.4919 -4211.98 ENERGY: 456 2711.4955 4118.9432 6078.3544 20.2862 -98531.5653 1151.7518 0.0000 0.0000 0.0000 -84450.7341 0.0000 -84450.7341 -84450.7341 0.0000 -4723.3378 -4647.2073 369451.9076 -4723.3378 -4647.2073 PRESSURE: 457 -4889.47 -82.7171 -123.064 -82.7171 -4958.3 128.091 -123.064 128.091 -4305.63 GPRESSURE: 457 -4807.42 -108.992 -111.989 -80.9913 -4912.1 113.771 -90.199 109.398 -4194.28 ENERGY: 457 2742.0983 4139.2972 6073.0719 20.7624 -98672.6459 1215.2055 0.0000 0.0000 0.0000 -84482.2106 0.0000 -84482.2106 -84482.2106 0.0000 -4717.8043 -4637.9315 369451.9076 -4717.8043 -4637.9315 PRESSURE: 458 -4949.49 -138.856 -121.649 -138.856 -5081.34 176.447 -121.649 176.447 -4384.73 GPRESSURE: 458 -4783.9 -164.202 -108.785 -145.735 -4947.04 136.658 -79.2022 132.988 -4163.57 ENERGY: 458 2968.8655 4239.9193 6064.3523 22.0754 -98960.5033 1355.0015 0.0000 0.0000 0.0000 -84310.2895 0.0000 -84310.2895 -84310.2895 0.0000 -4805.1861 -4631.5066 369451.9076 -4805.1861 -4631.5066 LINE MINIMIZER BRACKET: DX 0.000456209 0.000912418 DU -31.4765 171.921 DUDX -154903 17334.2 358790 PRESSURE: 459 -4889.6 -80.3263 -122.846 -80.3263 -4956.08 125.683 -122.846 125.683 -4304.91 GPRESSURE: 459 -4808.9 -106.7 -112.003 -78.2514 -4911.13 112.68 -90.6148 108.261 -4195.98 ENERGY: 459 2736.4794 4136.3890 6073.5740 20.7091 -98658.3859 1208.6425 0.0000 0.0000 0.0000 -84482.5919 0.0000 -84482.5919 -84482.5919 0.0000 -4716.8635 -4638.6715 369451.9076 -4716.8635 -4638.6715 LINE MINIMIZER BRACKET: DX 0.000410408 4.58012e-05 DU -31.8578 0.381265 DUDX -154903 99.7905 17334.2 LINE MINIMIZER REDUCING GRADIENT FROM 249969 TO 249.969 PRESSURE: 460 -4851.57 -87.4113 -107.855 -87.4113 -4914.27 119.263 -107.855 119.263 -4286.11 GPRESSURE: 460 -4790.66 -100.042 -114.563 -74.7221 -4884.78 120.085 -93.1522 115.159 -4193.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2726.7435 4133.0546 6067.9594 20.4077 -98782.6671 1255.0083 0.0000 0.0000 0.0000 -84579.4936 0.0000 -84579.4936 -84579.4936 0.0000 -4683.9834 -4622.9108 369451.9076 -4683.9834 -4622.9108 PRESSURE: 461 -4833.64 -92.7715 -93.6639 -92.7715 -4898.23 113.6 -93.6639 113.6 -4291.02 GPRESSURE: 461 -4772.88 -93.9102 -116.343 -71.2668 -4860.55 126.451 -94.7763 120.471 -4193.17 ENERGY: 461 2750.4401 4145.4186 6062.7820 20.1646 -98908.2659 1304.4857 0.0000 0.0000 0.0000 -84624.9750 0.0000 -84624.9750 -84624.9750 0.0000 -4674.2988 -4608.8651 369451.9076 -4674.2988 -4608.8651 PRESSURE: 462 -4856.82 -99.9876 -67.5896 -99.9876 -4942.92 106.252 -67.5896 106.252 -4372.39 GPRESSURE: 462 -4737.3 -82.7065 -117.701 -63.7617 -4818.17 136.729 -94.8222 127.098 -4201.82 ENERGY: 462 2895.7062 4219.4367 6053.6790 19.8395 -99163.1333 1412.9138 0.0000 0.0000 0.0000 -84561.5581 0.0000 -84561.5581 -84561.5581 0.0000 -4724.0433 -4585.7623 369451.9076 -4724.0433 -4585.7623 LINE MINIMIZER BRACKET: DX 0.000529821 0.00105964 DU -45.4814 63.4169 DUDX -134378 -37413.2 157359 PRESSURE: 463 -4831.96 -94.4274 -88.2912 -94.4274 -4898.89 111.731 -88.2912 111.731 -4299.25 GPRESSURE: 463 -4766.01 -91.6239 -116.703 -69.857 -4851.78 128.689 -95.0154 122.145 -4193.87 ENERGY: 463 2768.2957 4154.4880 6060.9020 20.0858 -98956.8896 1324.3490 0.0000 0.0000 0.0000 -84628.7690 0.0000 -84628.7690 -84628.7690 0.0000 -4676.7002 -4603.8874 369451.9076 -4676.7002 -4603.8874 LINE MINIMIZER BRACKET: DX 0.000203806 0.000855836 DU -3.79405 67.211 DUDX -37413.2 -122.616 157359 LINE MINIMIZER REDUCING GRADIENT FROM 251403 TO 251.403 PRESSURE: 464 -4801.95 -93.89 -87.2197 -93.89 -4867.97 108.282 -87.2197 108.282 -4216.63 GPRESSURE: 464 -4758.23 -85.759 -111.819 -75.0379 -4844.85 119.818 -93.4449 116.382 -4143.7 ENERGY: 464 2748.5118 4153.8094 6056.5233 20.1549 -99065.9147 1368.6842 0.0000 0.0000 0.0000 -84718.2311 0.0000 -84718.2311 -84718.2311 0.0000 -4628.8509 -4582.2606 369451.9076 -4628.8509 -4582.2606 PRESSURE: 465 -4792.98 -94.0472 -84.3805 -94.0472 -4860.97 106.101 -84.3805 106.101 -4158.13 GPRESSURE: 465 -4752.9 -79.9544 -105.719 -80.5124 -4838.88 110.107 -90.0033 109.739 -4099.51 ENERGY: 465 2766.8335 4170.6343 6052.6456 20.3126 -99175.9962 1416.2177 0.0000 0.0000 0.0000 -84749.3525 0.0000 -84749.3525 -84749.3525 0.0000 -4604.0252 -4563.7632 369451.9076 -4604.0252 -4563.7632 PRESSURE: 466 -4839.76 -96.348 -72.8702 -96.348 -4919.35 106.193 -72.8702 106.193 -4112.71 GPRESSURE: 466 -4750.6 -68.2063 -89.5322 -91.1829 -4830.7 87.4307 -78.138 93.3776 -4028 ENERGY: 466 2922.0484 4257.5576 6046.3053 20.9113 -99399.3311 1520.6756 0.0000 0.0000 0.0000 -84631.8329 0.0000 -84631.8329 -84631.8329 0.0000 -4623.9413 -4536.4314 369451.9076 -4623.9413 -4536.4314 LINE MINIMIZER BRACKET: DX 0.000496886 0.000993773 DU -31.1214 117.52 DUDX -121703 -3230.3 241726 PRESSURE: 467 -4793.84 -94.1239 -83.6209 -94.1239 -4862.52 105.874 -83.6209 105.874 -4149.38 GPRESSURE: 467 -4752.26 -78.7547 -104.371 -81.5764 -4837.89 108.083 -89.1378 108.34 -4091.45 ENERGY: 467 2775.1504 4176.1290 6051.9268 20.3550 -99198.2118 1426.0976 0.0000 0.0000 0.0000 -84748.5530 0.0000 -84748.5530 -84748.5530 0.0000 -4601.9133 -4560.5296 369451.9076 -4601.9133 -4560.5296 LINE MINIMIZER BRACKET: DX 0.000496886 9.93773e-05 DU -31.1214 0.799471 DUDX -121703 -3230.3 20754.6 PRESSURE: 468 -4793.04 -94.0499 -84.2621 -94.0499 -4861.1 106.063 -84.2621 106.063 -4156.79 GPRESSURE: 468 -4752.79 -79.7764 -105.514 -80.6597 -4838.7 109.817 -89.8688 109.538 -4098.31 ENERGY: 468 2767.9288 4171.3777 6052.5415 20.3184 -99179.1528 1417.6254 0.0000 0.0000 0.0000 -84749.3611 0.0000 -84749.3611 -84749.3611 0.0000 -4603.6416 -4563.2682 369451.9076 -4603.6416 -4563.2682 LINE MINIMIZER BRACKET: DX 1.42357e-05 8.51416e-05 DU -0.00854471 0.808016 DUDX -3230.3 198.854 20754.6 LINE MINIMIZER REDUCING GRADIENT FROM 240749 TO 240.749 PRESSURE: 469 -4760.67 -99.664 -71.3642 -99.664 -4813.37 101.941 -71.3642 101.941 -4151.14 GPRESSURE: 469 -4739.77 -80.2474 -85.018 -93.7317 -4820.34 102.628 -70.4471 106.196 -4120.21 ENERGY: 469 2742.7387 4161.7284 6047.8880 20.4120 -99277.0921 1461.3290 0.0000 0.0000 0.0000 -84842.9960 0.0000 -84842.9960 -84842.9960 0.0000 -4575.0641 -4560.1078 369451.9076 -4575.0641 -4560.1078 PRESSURE: 470 -4748.92 -105.1 -59.3011 -105.1 -4787 99.8105 -59.3011 99.8105 -4166.9 GPRESSURE: 470 -4729.46 -81.3511 -64.5257 -107.311 -4803.28 95.5327 -51.005 102.975 -4145.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2747.9207 4168.5405 6043.5497 20.5814 -99375.8303 1507.7267 0.0000 0.0000 0.0000 -84887.5114 0.0000 -84887.5114 -84887.5114 0.0000 -4567.6078 -4559.5534 369451.9076 -4567.6078 -4559.5534 PRESSURE: 471 -4787.13 -115.787 -35.0745 -115.787 -4798.46 101.311 -35.0745 101.311 -4262.01 GPRESSURE: 471 -4715.42 -85.708 -20.6532 -135.987 -4773.37 80.3176 -9.5895 95.4424 -4207.38 ENERGY: 471 2852.5494 4231.0799 6035.8709 21.1784 -99576.1256 1609.7226 0.0000 0.0000 0.0000 -84825.7244 0.0000 -84825.7244 -84825.7244 0.0000 -4615.8674 -4565.3908 369451.9076 -4615.8674 -4565.3908 LINE MINIMIZER BRACKET: DX 0.000489636 0.000979271 DU -44.5155 61.787 DUDX -141297 -40571.2 168676 PRESSURE: 472 -4749.95 -107.19 -54.6017 -107.19 -4782.43 99.4645 -54.6017 99.4645 -4178.94 GPRESSURE: 472 -4726.11 -81.95 -56.3012 -112.744 -4796.89 92.6743 -43.1977 101.63 -4157.04 ENERGY: 472 2758.3494 4175.6803 6041.9385 20.6698 -99414.7100 1526.6607 0.0000 0.0000 0.0000 -84891.4112 0.0000 -84891.4112 -84891.4112 0.0000 -4570.4374 -4560.0134 369451.9076 -4570.4374 -4560.0134 LINE MINIMIZER BRACKET: DX 0.000191626 0.000787645 DU -3.89984 65.6868 DUDX -40571.2 -597.294 168676 PRESSURE: 473 -4751.27 -108.002 -52.6877 -108.002 -4781.48 99.4182 -52.6877 99.4182 -4184.85 GPRESSURE: 473 -4724.82 -82.1842 -52.8952 -114.955 -4794.31 91.4913 -39.9687 101.074 -4161.78 ENERGY: 473 2764.0272 4179.3412 6041.2908 20.7100 -99430.7257 1534.5768 0.0000 0.0000 0.0000 -84890.7797 0.0000 -84890.7797 -84890.7797 0.0000 -4572.5305 -4560.3010 369451.9076 -4572.5305 -4560.3010 LINE MINIMIZER BRACKET: DX 0.000191626 7.87645e-05 DU -3.89984 0.631559 DUDX -40571.2 -597.294 15947 PRESSURE: 474 -4750.02 -107.272 -54.4241 -107.272 -4782.3 99.451 -54.4241 99.451 -4179.49 GPRESSURE: 474 -4725.94 -81.9738 -55.9759 -112.965 -4796.62 92.5504 -42.8893 101.569 -4157.5 ENERGY: 474 2758.8806 4176.0274 6041.8733 20.6737 -99416.2921 1527.4487 0.0000 0.0000 0.0000 -84891.3883 0.0000 -84891.3883 -84891.3883 0.0000 -4570.6030 -4560.0203 369451.9076 -4570.6030 -4560.0203 LINE MINIMIZER BRACKET: DX 0.000191626 7.87645e-06 DU -3.89984 0.0229396 DUDX -40571.2 -597.294 1054.14 PRESSURE: 475 -4749.95 -107.198 -54.5884 -107.198 -4782.42 99.463 -54.5884 99.463 -4179 GPRESSURE: 475 -4726.09 -81.9522 -56.2732 -112.766 -4796.87 92.6618 -43.1714 101.624 -4157.09 ENERGY: 475 2758.4022 4175.7149 6041.9319 20.6702 -99414.8692 1526.7395 0.0000 0.0000 0.0000 -84891.4105 0.0000 -84891.4105 -84891.4105 0.0000 -4570.4547 -4560.0153 369451.9076 -4570.4547 -4560.0153 LINE MINIMIZER BRACKET: DX 0.000191626 7.87645e-07 DU -3.89984 0.000769515 DUDX -40571.2 -597.294 -432.129 PRESSURE: 476 -4749.95 -107.19 -54.6017 -107.19 -4782.43 99.4645 -54.6017 99.4645 -4178.94 GPRESSURE: 476 -4726.11 -81.95 -56.3012 -112.744 -4796.89 92.6743 -43.1977 101.63 -4157.04 ENERGY: 476 2758.3494 4175.6803 6041.9385 20.6698 -99414.7100 1526.6607 0.0000 0.0000 0.0000 -84891.4113 0.0000 -84891.4113 -84891.4113 0.0000 -4570.4374 -4560.0134 369451.9076 -4570.4374 -4560.0134 LINE MINIMIZER REDUCING GRADIENT FROM 291342 TO 291.342 PRESSURE: 477 -4737.09 -99.5856 -63.5973 -99.5856 -4768.79 93.4906 -63.5973 93.4906 -4180.22 GPRESSURE: 477 -4703.88 -67.5131 -66.6128 -105.414 -4764.34 92.5073 -52.3028 98.7166 -4154.07 ENERGY: 477 2747.6986 4159.1837 6036.7885 20.2843 -99532.4410 1575.6390 0.0000 0.0000 0.0000 -84992.8470 0.0000 -84992.8470 -84992.8470 0.0000 -4562.0318 -4540.7676 369451.9076 -4562.0318 -4540.7676 PRESSURE: 478 -4745.55 -92.4442 -73.4647 -92.4442 -4785.18 89.2647 -73.4647 89.2647 -4206.35 GPRESSURE: 478 -4681.68 -54.6733 -77.288 -98.6982 -4734.55 92.878 -61.2746 96.5497 -4154.45 ENERGY: 478 2766.4005 4160.7865 6032.0711 19.9734 -99651.5269 1627.8284 0.0000 0.0000 0.0000 -85044.4670 0.0000 -85044.4670 -85044.4670 0.0000 -4579.0259 -4523.5589 369451.9076 -4579.0259 -4523.5589 PRESSURE: 479 -4824.54 -80.209 -93.5649 -80.209 -4903.48 85.5964 -93.5649 85.5964 -4333.97 GPRESSURE: 479 -4634.41 -33.6218 -97.9283 -87.3281 -4680.94 94.1256 -77.7752 93.6586 -4163.4 ENERGY: 479 2894.3364 4218.1875 6024.2050 19.5665 -99892.5591 1742.9149 0.0000 0.0000 0.0000 -84993.3488 0.0000 -84993.3488 -84993.3488 0.0000 -4687.3276 -4492.9156 369451.9076 -4687.3276 -4492.9156 LINE MINIMIZER BRACKET: DX 0.000434589 0.000869179 DU -51.62 51.1182 DUDX -176204 -60468 180926 PRESSURE: 480 -4757.76 -89.0702 -78.6602 -89.0702 -4804.5 87.6589 -78.6602 87.6589 -4229.04 GPRESSURE: 480 -4670.16 -48.7673 -82.7148 -95.5452 -4720.23 93.0692 -65.7126 95.5629 -4155.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2787.1402 4168.5613 6029.8706 19.8434 -99712.2260 1655.5842 0.0000 0.0000 0.0000 -85051.2262 0.0000 -85051.2262 -85051.2262 0.0000 -4597.0967 -4515.3494 369451.9076 -4597.0967 -4515.3494 LINE MINIMIZER BRACKET: DX 0.000220311 0.000648867 DU -6.75921 57.8774 DUDX -60468 -884.951 180926 PRESSURE: 481 -4762.39 -88.0562 -80.2045 -88.0562 -4811.53 87.2768 -80.2045 87.2768 -4236.96 GPRESSURE: 481 -4666.74 -47.0499 -84.3115 -94.5926 -4716.05 93.1424 -67.0014 95.3107 -4156.17 ENERGY: 481 2794.7198 4171.7397 6029.2488 19.8086 -99730.1447 1663.9336 0.0000 0.0000 0.0000 -85050.6942 0.0000 -85050.6942 -85050.6942 0.0000 -4603.6267 -4512.9878 369451.9076 -4603.6267 -4512.9878 LINE MINIMIZER BRACKET: DX 0.000220311 6.48867e-05 DU -6.75921 0.531952 DUDX -60468 -884.951 16833.4 PRESSURE: 482 -4758.22 -88.978 -78.8132 -88.978 -4805.17 87.6283 -78.8132 87.6283 -4229.78 GPRESSURE: 482 -4669.83 -48.6053 -82.8736 -95.4594 -4719.8 93.0856 -65.8404 95.5456 -4155.69 ENERGY: 482 2787.8678 4168.8611 6029.8079 19.8398 -99714.0152 1656.4155 0.0000 0.0000 0.0000 -85051.2231 0.0000 -85051.2231 -85051.2231 0.0000 -4597.7230 -4515.1100 369451.9076 -4597.7230 -4515.1100 LINE MINIMIZER BRACKET: DX 0.000220311 6.48867e-06 DU -6.75921 0.00305783 DUDX -60468 -884.951 882.97 PRESSURE: 483 -4757.91 -89.036 -78.7005 -89.036 -4804.72 87.6521 -78.7005 87.6521 -4229.28 GPRESSURE: 483 -4670.06 -48.71 -82.7564 -95.5132 -4720.09 93.0783 -65.7443 95.5608 -4155.67 ENERGY: 483 2787.3768 4168.6587 6029.8501 19.8422 -99712.8119 1655.8554 0.0000 0.0000 0.0000 -85051.2286 0.0000 -85051.2286 -85051.2286 0.0000 -4597.3027 -4515.2737 369451.9076 -4597.3027 -4515.2737 LINE MINIMIZER BRACKET: DX 2.11699e-06 4.37168e-06 DU -0.00244308 0.00550091 DUDX -884.951 -308.377 882.97 PRESSURE: 484 -4757.94 -89.0305 -78.7122 -89.0305 -4804.76 87.6508 -78.7122 87.6508 -4229.33 GPRESSURE: 484 -4670.03 -48.6998 -82.7685 -95.5083 -4720.06 93.0803 -65.7541 95.5603 -4155.68 ENERGY: 484 2787.4258 4168.6788 6029.8459 19.8420 -99712.9326 1655.9114 0.0000 0.0000 0.0000 -85051.2287 0.0000 -85051.2287 -85051.2287 0.0000 -4597.3450 -4515.2575 369451.9076 -4597.3450 -4515.2575 LINE MINIMIZER BRACKET: DX 4.37168e-07 3.93451e-06 DU -3.05236e-05 0.00553143 DUDX -308.377 -189.27 882.97 LINE MINIMIZER REDUCING GRADIENT FROM 307737 TO 307.737 PRESSURE: 485 -4793.06 -96.5807 -58.4737 -96.5807 -4852.35 93.9976 -58.4737 93.9976 -4232.69 GPRESSURE: 485 -4676.71 -64.1368 -73.4453 -107.073 -4721.21 99.7712 -52.2159 100.461 -4128.34 ENERGY: 485 2777.8149 4157.9136 6025.2462 19.7504 -99838.1356 1707.8035 0.0000 0.0000 0.0000 -85149.6070 0.0000 -85149.6070 -85149.6070 0.0000 -4626.0328 -4508.7528 369451.9076 -4626.0328 -4508.7528 PRESSURE: 486 -4856.4 -100.281 -38.1313 -100.281 -4930.96 99.7729 -38.1313 99.7729 -4262.99 GPRESSURE: 486 -4684.77 -80.7976 -63.9682 -119.534 -4724.93 105.824 -38.8427 105.229 -4103.17 ENERGY: 486 2805.2010 4169.0063 6021.1654 19.7063 -99964.7454 1763.0500 0.0000 0.0000 0.0000 -85186.6164 0.0000 -85186.6164 -85186.6164 0.0000 -4683.4506 -4504.2882 369451.9076 -4683.4506 -4504.2882 PRESSURE: 487 -5068.49 -97.2141 4.25226 -97.2141 -5174.6 108.295 4.25226 108.295 -4407.31 GPRESSURE: 487 -4702.82 -118.32 -44.8366 -148.231 -4736.52 115.238 -13.6389 113.109 -4057.89 ENERGY: 487 2987.9357 4253.1416 6014.7920 19.7566 -100221.1278 1884.9298 0.0000 0.0000 0.0000 -85060.5721 0.0000 -85060.5721 -85060.5721 0.0000 -4883.4640 -4499.0781 369451.9076 -4883.4640 -4499.0781 LINE MINIMIZER BRACKET: DX 0.00041749 0.000834979 DU -37.0094 126.044 DUDX -163280 -11935.5 322078 PRESSURE: 488 -4872.52 -100.658 -33.9991 -100.658 -4950.23 100.832 -33.9991 100.832 -4272.4 GPRESSURE: 488 -4686.56 -84.3605 -62.0311 -122.24 -4725.88 106.937 -36.1961 106.124 -4098.41 ENERGY: 488 2815.4423 4173.7768 6020.4172 19.7031 -99990.2363 1774.5265 0.0000 0.0000 0.0000 -85186.3705 0.0000 -85186.3705 -85186.3705 0.0000 -4698.3844 -4503.6178 369451.9076 -4698.3844 -4503.6178 LINE MINIMIZER BRACKET: DX 0.00041749 8.34979e-05 DU -37.0094 0.245834 DUDX -163280 -11935.5 19416.4 PRESSURE: 489 -4862.7 -100.46 -36.4757 -100.46 -4938.61 100.21 -36.4757 100.21 -4266.67 GPRESSURE: 489 -4685.46 -82.2284 -63.1913 -120.625 -4725.35 106.285 -37.78 105.599 -4101.29 ENERGY: 489 2809.1100 4170.8191 6020.8625 19.7048 -99974.9855 1767.6352 0.0000 0.0000 0.0000 -85186.8539 0.0000 -85186.8539 -85186.8539 0.0000 -4689.3262 -4504.0348 369451.9076 -4689.3262 -4504.0348 LINE MINIMIZER BRACKET: DX 3.34882e-05 5.00097e-05 DU -0.237513 0.483347 DUDX -11935.5 590.37 19416.4 PRESSURE: 490 -4862.07 -100.451 -36.6374 -100.451 -4937.84 100.167 -36.6374 100.167 -4266.31 GPRESSURE: 490 -4685.4 -82.0927 -63.2641 -120.522 -4725.32 106.24 -37.882 105.562 -4101.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2808.7072 4170.6318 6020.8926 19.7050 -99973.9711 1767.1756 0.0000 0.0000 0.0000 -85186.8590 0.0000 -85186.8590 -85186.8590 0.0000 -4688.7409 -4504.0699 369451.9076 -4688.7409 -4504.0699 LINE MINIMIZER BRACKET: DX 3.01394e-05 3.34882e-06 DU -0.242608 0.00509504 DUDX -11935.5 -665.168 590.37 PRESSURE: 491 -4862.16 -100.453 -36.6112 -100.453 -4937.95 100.173 -36.6112 100.173 -4266.37 GPRESSURE: 491 -4685.4 -82.1145 -63.2516 -120.539 -4725.32 106.245 -37.8653 105.567 -4101.47 ENERGY: 491 2808.7683 4170.6602 6020.8880 19.7049 -99974.1237 1767.2455 0.0000 0.0000 0.0000 -85186.8568 0.0000 -85186.8568 -85186.8568 0.0000 -4688.8280 -4504.0628 369451.9076 -4688.8280 -4504.0628 LINE MINIMIZER BRACKET: DX 3.01394e-05 5.09357e-07 DU -0.242608 0.00221342 DUDX -11935.5 -665.168 -474.245 PRESSURE: 492 -4862.07 -100.451 -36.6374 -100.451 -4937.84 100.167 -36.6374 100.167 -4266.31 GPRESSURE: 492 -4685.4 -82.0927 -63.2641 -120.522 -4725.32 106.24 -37.882 105.562 -4101.5 ENERGY: 492 2808.7072 4170.6318 6020.8926 19.7050 -99973.9711 1767.1756 0.0000 0.0000 0.0000 -85186.8590 0.0000 -85186.8590 -85186.8590 0.0000 -4688.7409 -4504.0699 369451.9076 -4688.7409 -4504.0699 LINE MINIMIZER REDUCING GRADIENT FROM 230630 TO 230.63 PRESSURE: 493 -4821.98 -102.628 -20.0664 -102.628 -4877.59 102.501 -20.0664 102.501 -4269.73 GPRESSURE: 493 -4670.69 -91.304 -51.2126 -118.796 -4693.65 110.277 -25.8982 111.829 -4123.58 ENERGY: 493 2794.8272 4148.6982 6016.7775 19.7079 -100064.0697 1809.1789 0.0000 0.0000 0.0000 -85274.8800 0.0000 -85274.8800 -85274.8800 0.0000 -4656.4317 -4495.9754 369451.9076 -4656.4317 -4495.9754 PRESSURE: 494 -4800.2 -104.656 -2.5513 -104.656 -4838.44 104.325 -2.5513 104.325 -4295.09 GPRESSURE: 494 -4656.29 -101.523 -37.8636 -118.331 -4662.91 114.383 -12.8057 118.079 -4147.54 ENERGY: 494 2806.9780 4138.4882 6013.1341 19.7573 -100154.9228 1853.9311 0.0000 0.0000 0.0000 -85322.6341 0.0000 -85322.6341 -85322.6341 0.0000 -4644.5764 -4488.9127 369451.9076 -4644.5764 -4488.9127 PRESSURE: 495 -4813.57 -106.135 35.6079 -106.135 -4822.89 108.19 35.6079 108.19 -4409.67 GPRESSURE: 495 -4628.15 -124.159 -7.74983 -120.624 -4603.46 123.342 17.0114 130.864 -4201.78 ENERGY: 495 2909.8030 4152.8225 6007.8021 20.0104 -100338.7842 1951.7886 0.0000 0.0000 0.0000 -85296.5577 0.0000 -85296.5577 -85296.5577 0.0000 -4682.0411 -4477.7976 369451.9076 -4682.0411 -4477.7976 LINE MINIMIZER BRACKET: DX 0.000470793 0.000941586 DU -47.7541 26.0764 DUDX -143807 -58980 117110 PRESSURE: 496 -4796.09 -105.659 9.9973 -105.659 -4823.69 105.58 9.9973 105.58 -4324.57 GPRESSURE: 496 -4646.65 -108.927 -28.1223 -118.679 -4642.3 117.41 -3.22555 122.464 -4165.01 ENERGY: 496 2829.9539 4138.1863 6011.0005 19.8191 -100217.1072 1885.9523 0.0000 0.0000 0.0000 -85332.1951 0.0000 -85332.1951 -85332.1951 0.0000 -4648.1191 -4484.6526 369451.9076 -4648.1191 -4484.6526 LINE MINIMIZER BRACKET: DX 0.000320365 0.000621221 DU -9.56103 35.6374 DUDX -58980 -757.412 117110 PRESSURE: 497 -4796.26 -105.776 12.5082 -105.776 -4822.01 105.794 12.5082 105.794 -4331.48 GPRESSURE: 497 -4644.73 -110.371 -26.1487 -118.776 -4638.39 117.973 -1.28155 123.282 -4168.57 ENERGY: 497 2835.8081 4138.7481 6010.6236 19.8339 -100229.2218 1892.3106 0.0000 0.0000 0.0000 -85331.8974 0.0000 -85331.8974 -85331.8974 0.0000 -4649.9173 -4483.8992 369451.9076 -4649.9173 -4483.8992 LINE MINIMIZER BRACKET: DX 0.000320365 6.21221e-05 DU -9.56103 0.297721 DUDX -58980 -757.412 10679.1 PRESSURE: 498 -4796.1 -105.677 10.244 -105.677 -4823.5 105.6 10.244 105.6 -4325.24 GPRESSURE: 498 -4646.46 -109.076 -27.9291 -118.693 -4641.9 117.464 -3.0365 122.545 -4165.36 ENERGY: 498 2830.5186 4138.2335 6010.9622 19.8206 -100218.3132 1886.5859 0.0000 0.0000 0.0000 -85332.1924 0.0000 -85332.1924 -85332.1924 0.0000 -4648.2777 -4484.5714 369451.9076 -4648.2777 -4484.5714 LINE MINIMIZER BRACKET: DX 0.000320365 6.21221e-06 DU -9.56103 0.00274473 DUDX -58980 -757.412 383.502 PRESSURE: 499 -4796.09 -105.669 10.0761 -105.669 -4823.63 105.586 10.0761 105.586 -4324.77 GPRESSURE: 499 -4646.59 -108.978 -28.0605 -118.687 -4642.16 117.427 -3.16503 122.489 -4165.11 ENERGY: 499 2830.1317 4138.2010 6010.9884 19.8196 -100217.4833 1886.1523 0.0000 0.0000 0.0000 -85332.1902 0.0000 -85332.1902 -85332.1902 0.0000 -4648.1637 -4484.6217 369451.9076 -4648.1637 -4484.6217 LINE MINIMIZER BRACKET: DX 0.000320365 1.96174e-06 DU -9.56103 0.0048788 DUDX -58980 -757.412 -397.203 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.004 seconds, 3665.773 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3665.773 MB of memory in use PRESSURE: 500 -4796.09 -105.659 9.9973 -105.659 -4823.69 105.58 9.9973 105.58 -4324.57 GPRESSURE: 500 -4646.65 -108.927 -28.1223 -118.679 -4642.3 117.41 -3.22555 122.464 -4165.01 TIMING: 500 CPU: 6.00337, 0.0112122/step Wall: 6.00337, 0.0112122/step, 0.0109007 hours remaining, 3665.773438 MB of memory 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 2829.9539 4138.1863 6011.0005 19.8191 -100217.1073 1885.9523 0.0000 0.0000 0.0000 -85332.1951 0.0000 -85332.1951 -85332.1951 0.0000 -4648.1191 -4484.6526 369451.9076 -4648.1191 -4484.6526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 LINE MINIMIZER REDUCING GRADIENT FROM 339035 TO 339.035 PRESSURE: 501 -4745.92 -120.034 -2.02819 -120.034 -4760.83 110.548 -2.02819 110.548 -4263.7 GPRESSURE: 501 -4618.98 -117.479 -35.0172 -116.521 -4610.84 124.504 -13.4978 128.356 -4130.7 ENERGY: 501 2809.9759 4113.6631 6007.1239 19.3973 -100321.2972 1938.3325 0.0000 0.0000 0.0000 -85432.8046 0.0000 -85432.8046 -85432.8046 0.0000 -4590.1519 -4453.5066 369451.9076 -4590.1519 -4453.5066 PRESSURE: 502 -4721.24 -130.466 -14.2919 -130.466 -4730.1 116.38 -14.2919 116.38 -4231.39 GPRESSURE: 502 -4590.17 -125.859 -41.1881 -114.725 -4579.92 131.708 -22.5499 134.1 -4099.25 ENERGY: 502 2824.7383 4105.7164 6004.2812 19.0728 -100426.3948 1994.5627 0.0000 0.0000 0.0000 -85478.0234 0.0000 -85478.0234 -85478.0234 0.0000 -4560.9123 -4423.1125 369451.9076 -4560.9123 -4423.1125 PRESSURE: 503 -4749.36 -137.396 -44.3247 -137.396 -4762.45 134.466 -44.3247 134.466 -4254.95 GPRESSURE: 503 -4525.18 -141.603 -50.1872 -110.594 -4519.56 145.571 -36.0796 145.283 -4044.36 ENERGY: 503 2973.7565 4140.8946 6000.8870 18.6921 -100639.7521 2120.0708 0.0000 0.0000 0.0000 -85385.4512 0.0000 -85385.4512 -85385.4512 0.0000 -4588.9174 -4363.0327 369451.9076 -4588.9174 -4363.0327 LINE MINIMIZER BRACKET: DX 0.000376829 0.000753659 DU -45.2189 92.5722 DUDX -194615 -43995.7 301686 PRESSURE: 504 -4719.07 -132.457 -17.6888 -132.457 -4727.32 118.181 -17.6888 118.181 -4227.74 GPRESSURE: 504 -4582.31 -128.006 -42.6407 -114.248 -4571.89 133.574 -24.6744 135.569 -4091.51 ENERGY: 504 2834.7500 4106.4556 6003.6873 19.0026 -100454.3156 2010.0653 0.0000 0.0000 0.0000 -85480.3548 0.0000 -85480.3548 -85480.3548 0.0000 -4558.0409 -4415.2376 369451.9076 -4558.0409 -4415.2376 LINE MINIMIZER BRACKET: DX 9.93782e-05 0.00065428 DU -2.33134 94.9035 DUDX -43995.7 -2257.77 301686 PRESSURE: 505 -4718.59 -133.627 -20.07 -133.627 -4726.52 119.477 -20.07 119.477 -4226.38 GPRESSURE: 505 -4577.01 -129.44 -43.6406 -113.966 -4566.48 134.819 -26.0864 136.556 -4086.47 ENERGY: 505 2842.8189 4107.5932 6003.3263 18.9597 -100472.6586 2020.4326 0.0000 0.0000 0.0000 -85479.5278 0.0000 -85479.5278 -85479.5278 0.0000 -4557.1632 -4409.9854 369451.9076 -4557.1632 -4409.9854 LINE MINIMIZER BRACKET: DX 9.93782e-05 6.5428e-05 DU -2.33134 0.826965 DUDX -43995.7 -2257.77 25787.2 PRESSURE: 506 -4718.95 -132.577 -17.9252 -132.577 -4727.2 118.333 -17.9252 118.333 -4227.56 GPRESSURE: 506 -4581.75 -128.148 -42.7433 -114.217 -4571.36 133.724 -24.8176 135.693 -4091 ENERGY: 506 2835.5034 4106.5461 6003.6502 18.9982 -100456.1387 2011.0962 0.0000 0.0000 0.0000 -85480.3446 0.0000 -85480.3446 -85480.3446 0.0000 -4557.9039 -4414.7017 369451.9076 -4557.9039 -4414.7017 LINE MINIMIZER BRACKET: DX 9.93782e-05 6.5428e-06 DU -2.33134 0.0101606 DUDX -43995.7 -2257.77 525.748 PRESSURE: 507 -4719.05 -132.488 -17.7608 -132.488 -4727.28 118.226 -17.7608 118.226 -4227.68 GPRESSURE: 507 -4582.16 -128.044 -42.6728 -114.235 -4571.73 133.618 -24.7195 135.605 -4091.36 ENERGY: 507 2834.9719 4106.4819 6003.6763 19.0013 -100454.8594 2010.3706 0.0000 0.0000 0.0000 -85480.3575 0.0000 -85480.3575 -85480.3575 0.0000 -4558.0033 -4415.0828 369451.9076 -4558.0033 -4415.0828 LINE MINIMIZER BRACKET: DX 1.93824e-06 4.60456e-06 DU -0.00267829 0.0128389 DUDX -2257.77 -1433.58 525.748 PRESSURE: 508 -4719.04 -132.497 -17.7832 -132.497 -4727.28 118.244 -17.7832 118.244 -4227.67 GPRESSURE: 508 -4582.09 -128.056 -42.6793 -114.226 -4571.68 133.636 -24.7307 135.62 -4091.3 ENERGY: 508 2835.0618 4106.4926 6003.6719 19.0007 -100455.0852 2010.4937 0.0000 0.0000 0.0000 -85480.3645 0.0000 -85480.3645 -85480.3645 0.0000 -4557.9952 -4415.0271 369451.9076 -4557.9952 -4415.0271 LINE MINIMIZER BRACKET: DX 7.81762e-07 3.8228e-06 DU -0.00705782 0.0198967 DUDX -1433.58 -1100.82 525.748 PRESSURE: 509 -4719.02 -132.503 -17.7927 -132.503 -4727.27 118.253 -17.7927 118.253 -4227.66 GPRESSURE: 509 -4582.06 -128.064 -42.6809 -114.224 -4571.65 133.645 -24.7351 135.628 -4091.28 ENERGY: 509 2835.1057 4106.4979 6003.6697 19.0005 -100455.1897 2010.5540 0.0000 0.0000 0.0000 -85480.3620 0.0000 -85480.3620 -85480.3620 0.0000 -4557.9851 -4414.9936 369451.9076 -4557.9851 -4414.9936 LINE MINIMIZER BRACKET: DX 7.81762e-07 3.8228e-07 DU -0.00705782 0.00255418 DUDX -1433.58 -1100.82 -938.175 PRESSURE: 510 -4719.04 -132.497 -17.7831 -132.497 -4727.28 118.244 -17.7831 118.244 -4227.67 GPRESSURE: 510 -4582.09 -128.056 -42.6793 -114.226 -4571.68 133.636 -24.7306 135.62 -4091.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2835.0618 4106.4926 6003.6719 19.0007 -100455.0852 2010.4937 0.0000 0.0000 0.0000 -85480.3645 0.0000 -85480.3645 -85480.3645 0.0000 -4557.9952 -4415.0271 369451.9076 -4557.9952 -4415.0271 LINE MINIMIZER REDUCING GRADIENT FROM 234351 TO 234.351 PRESSURE: 511 -4680.84 -141.039 -17.639 -141.039 -4698.58 126.51 -17.639 126.51 -4176.24 GPRESSURE: 511 -4558.04 -136.942 -40.4515 -117.736 -4565.46 131.91 -22.3396 132.532 -4054.59 ENERGY: 511 2819.1895 4092.2722 6000.7039 18.8242 -100546.9963 2054.0199 0.0000 0.0000 0.0000 -85561.9866 0.0000 -85561.9866 -85561.9866 0.0000 -4518.5547 -4392.6947 369451.9076 -4518.5547 -4392.6947 PRESSURE: 512 -4662.06 -148.967 -18.4631 -148.967 -4692.34 134.225 -18.4631 134.225 -4145.84 GPRESSURE: 512 -4534.29 -146.953 -38.3171 -122.33 -4560.26 130.331 -19.8502 129.509 -4019.83 ENERGY: 512 2834.7142 4091.9032 5998.1320 18.6870 -100639.6108 2100.2054 0.0000 0.0000 0.0000 -85595.9690 0.0000 -85595.9690 -85595.9690 0.0000 -4500.0788 -4371.4625 369451.9076 -4500.0788 -4371.4625 PRESSURE: 513 -4681.42 -162.802 -26.8246 -162.802 -4742.65 148.444 -26.8246 148.444 -4151.4 GPRESSURE: 513 -4485.78 -168.644 -35.5877 -132.609 -4551.1 126.499 -16.3824 123.587 -3956.36 ENERGY: 513 2963.7022 4133.3488 5993.7692 18.5261 -100826.7619 2201.7343 0.0000 0.0000 0.0000 -85515.6812 0.0000 -85515.6812 -85515.6812 0.0000 -4525.1562 -4331.0803 369451.9076 -4525.1562 -4331.0803 LINE MINIMIZER BRACKET: DX 0.000449351 0.000898701 DU -33.9825 80.2879 DUDX -128783 -21830.4 203698 PRESSURE: 514 -4660.64 -150.501 -18.7857 -150.501 -4693.74 135.729 -18.7857 135.729 -4142.38 GPRESSURE: 514 -4529.57 -149.081 -37.8777 -123.365 -4559.35 130.012 -19.3226 128.918 -4013.17 ENERGY: 514 2841.6280 4093.5212 5997.6538 18.6641 -100658.2507 2109.7829 0.0000 0.0000 0.0000 -85597.0006 0.0000 -85597.0006 -85597.0006 0.0000 -4498.9196 -4367.3633 369451.9076 -4498.9196 -4367.3633 LINE MINIMIZER BRACKET: DX 8.98701e-05 0.000808831 DU -1.03159 81.3194 DUDX -21830.4 -84.3073 203698 LINE MINIMIZER REDUCING GRADIENT FROM 240884 TO 240.884 PRESSURE: 515 -4603.32 -133.617 -16.5957 -133.617 -4637.26 127.771 -16.5957 127.771 -4152.97 GPRESSURE: 515 -4496.69 -137.663 -42.4913 -106.915 -4536.17 118.682 -23.8133 116.46 -4029.83 ENERGY: 515 2824.8525 4087.0902 5994.7093 18.5785 -100752.0955 2151.2247 0.0000 0.0000 0.0000 -85675.6402 0.0000 -85675.6402 -85675.6402 0.0000 -4464.5175 -4354.2331 369451.9076 -4464.5175 -4354.2331 PRESSURE: 516 -4564.9 -115.88 -13.908 -115.88 -4600.96 119.918 -13.908 119.918 -4184.74 GPRESSURE: 516 -4465.11 -126.456 -46.9287 -90.7537 -4514.11 107.355 -27.808 104.106 -4050.1 ENERGY: 516 2839.7271 4094.0916 5992.1731 18.5689 -100846.6144 2195.3173 0.0000 0.0000 0.0000 -85706.7364 0.0000 -85706.7364 -85706.7364 0.0000 -4450.2009 -4343.1044 369451.9076 -4450.2009 -4343.1044 PRESSURE: 517 -4544.04 -78.6424 -8.88401 -78.6424 -4586.71 105.088 -8.88401 105.088 -4311.74 GPRESSURE: 517 -4405.1 -104.337 -55.798 -58.2729 -4472.57 84.3346 -34.5429 79.1156 -4099.53 ENERGY: 517 2961.8610 4148.5527 5988.3103 18.7817 -101037.5581 2292.3478 0.0000 0.0000 0.0000 -85627.7045 0.0000 -85627.7045 -85627.7045 0.0000 -4480.8281 -4325.7335 369451.9076 -4480.8281 -4325.7335 LINE MINIMIZER BRACKET: DX 0.000426548 0.000853096 DU -31.0962 79.0319 DUDX -128416 -17608.6 203556 PRESSURE: 518 -4559.61 -112.213 -13.2985 -112.213 -4596.1 118.433 -13.2985 118.433 -4193.67 GPRESSURE: 518 -4459.07 -124.199 -47.7537 -87.497 -4509.84 105.145 -28.4906 101.685 -4054.58 ENERGY: 518 2846.4190 4097.1163 5991.7141 18.5761 -100865.6573 2204.4705 0.0000 0.0000 0.0000 -85707.3613 0.0000 -85707.3613 -85707.3613 0.0000 -4449.7903 -4341.1643 369451.9076 -4449.7903 -4341.1643 LINE MINIMIZER BRACKET: DX 8.53096e-05 0.000767786 DU -0.624854 79.6567 DUDX -17608.6 4436.62 203556 PRESSURE: 519 -4560.53 -112.899 -13.4107 -112.899 -4596.94 118.706 -13.4107 118.706 -4191.88 GPRESSURE: 519 -4460.19 -124.619 -47.5948 -88.1046 -4510.63 105.555 -28.3589 102.134 -4053.69 ENERGY: 519 2845.0627 4096.5043 5991.7994 18.5745 -100862.0414 2202.7353 0.0000 0.0000 0.0000 -85707.3651 0.0000 -85707.3651 -85707.3651 0.0000 -4449.7839 -4341.5013 369451.9076 -4449.7839 -4341.5013 LINE MINIMIZER BRACKET: DX 6.92191e-05 1.60905e-05 DU -0.628679 0.00382499 DUDX -17608.6 279.645 4436.62 LINE MINIMIZER REDUCING GRADIENT FROM 249661 TO 249.661 PRESSURE: 520 -4520.23 -104.738 -13.6576 -104.738 -4547.23 102.303 -13.6576 102.303 -4142.76 GPRESSURE: 520 -4453.22 -121.96 -51.9478 -81.7053 -4499.78 98.9034 -35.7817 91.3911 -4033.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2824.6636 4093.8811 5989.4050 18.4568 -100954.9336 2242.0982 0.0000 0.0000 0.0000 -85786.4289 0.0000 -85786.4289 -85786.4289 0.0000 -4403.4113 -4328.8951 369451.9076 -4403.4113 -4328.8951 PRESSURE: 521 -4500.73 -96.1149 -13.7218 -96.1149 -4520.29 86.2666 -13.7218 86.2666 -4112.51 GPRESSURE: 521 -4446.63 -119.719 -56.6197 -75.8911 -4490.69 91.7899 -42.872 80.3108 -4015.34 ENERGY: 521 2832.7222 4106.0888 5987.4693 18.3607 -101048.6693 2284.2166 0.0000 0.0000 0.0000 -85819.8116 0.0000 -85819.8116 -85819.8116 0.0000 -4377.8420 -4317.5539 369451.9076 -4377.8420 -4317.5539 PRESSURE: 522 -4515.49 -81.5943 -21.4987 -81.5943 -4529.21 60.7299 -21.4987 60.7299 -4099.19 GPRESSURE: 522 -4425.91 -117.172 -74.8506 -69.2852 -4475.27 80.6155 -64.3695 58.4589 -3972.91 ENERGY: 522 2926.7153 4175.8930 5984.9410 18.2280 -101237.4164 2384.5605 0.0000 0.0000 0.0000 -85747.0787 0.0000 -85747.0787 -85747.0787 0.0000 -4381.2939 -4291.3633 369451.9076 -4381.2939 -4291.3633 LINE MINIMIZER BRACKET: DX 0.000410729 0.000821458 DU -33.3827 72.7329 DUDX -136396 -25809.9 212846 PRESSURE: 523 -4499 -94.1546 -13.8403 -94.1546 -4517.14 82.7419 -13.8403 82.7419 -4108.12 GPRESSURE: 523 -4444.99 -119.276 -57.8231 -74.6848 -4488.72 90.1333 -44.5356 77.7595 -4011.25 ENERGY: 523 2838.2735 4110.9262 5987.0947 18.3419 -101069.8352 2294.1934 0.0000 0.0000 0.0000 -85821.0054 0.0000 -85821.0054 -85821.0054 0.0000 -4374.7537 -4314.9866 369451.9076 -4374.7537 -4314.9866 LINE MINIMIZER BRACKET: DX 9.27045e-05 0.000728754 DU -1.19383 73.9268 DUDX -25809.9 -939.742 212846 PRESSURE: 524 -4498.42 -92.587 -13.955 -92.587 -4515.49 80.0335 -13.955 80.0335 -4105.33 GPRESSURE: 524 -4443.77 -118.912 -58.8028 -73.7374 -4487.26 88.8495 -45.8496 75.7656 -4008.07 ENERGY: 524 2843.5714 4115.2707 5986.8163 18.3278 -101086.5590 2302.1860 0.0000 0.0000 0.0000 -85820.3868 0.0000 -85820.3868 -85820.3868 0.0000 -4373.0825 -4313.0334 369451.9076 -4373.0825 -4313.0334 LINE MINIMIZER BRACKET: DX 9.27045e-05 7.28754e-05 DU -1.19383 0.618654 DUDX -25809.9 -939.742 18676 PRESSURE: 525 -4498.92 -94.0016 -13.8561 -94.0016 -4516.98 82.4591 -13.8561 82.4591 -4107.82 GPRESSURE: 525 -4444.88 -119.243 -57.925 -74.5933 -4488.6 89.9949 -44.6704 77.5498 -4010.94 ENERGY: 525 2838.7665 4111.3392 5987.0663 18.3404 -101071.5204 2294.9865 0.0000 0.0000 0.0000 -85821.0216 0.0000 -85821.0216 -85821.0216 0.0000 -4374.5738 -4314.8063 369451.9076 -4374.5738 -4314.8063 LINE MINIMIZER BRACKET: DX 7.28754e-06 6.55879e-05 DU -0.0161289 0.634783 DUDX -939.742 1018.31 18676 PRESSURE: 526 -4498.93 -94.0214 -13.8528 -94.0214 -4517 82.5029 -13.8528 82.5029 -4107.86 GPRESSURE: 526 -4444.9 -119.244 -57.9083 -74.6037 -4488.62 90.0157 -44.6481 77.582 -4010.99 ENERGY: 526 2838.6883 4111.2738 5987.0707 18.3407 -101071.2527 2294.8614 0.0000 0.0000 0.0000 -85821.0177 0.0000 -85821.0177 -85821.0177 0.0000 -4374.5994 -4314.8323 369451.9076 -4374.5994 -4314.8323 LINE MINIMIZER BRACKET: DX 1.14821e-06 6.55879e-05 DU -0.00383753 0.634783 DUDX 709.761 1018.31 18676 PRESSURE: 527 -4498.92 -94.0016 -13.8561 -94.0016 -4516.98 82.4591 -13.8561 82.4591 -4107.82 GPRESSURE: 527 -4444.88 -119.243 -57.925 -74.5933 -4488.6 89.9949 -44.6704 77.5498 -4010.94 ENERGY: 527 2838.7665 4111.3392 5987.0663 18.3404 -101071.5204 2294.9865 0.0000 0.0000 0.0000 -85821.0216 0.0000 -85821.0216 -85821.0216 0.0000 -4374.5738 -4314.8063 369451.9076 -4374.5738 -4314.8063 LINE MINIMIZER REDUCING GRADIENT FROM 171072 TO 171.072 PRESSURE: 528 -4460.9 -103.486 -20.6653 -103.486 -4485.48 82.6518 -20.6653 82.6518 -4053.27 GPRESSURE: 528 -4434.75 -129.608 -56.5717 -82.3043 -4481.58 94.6374 -44.4646 83.2011 -3991.69 ENERGY: 528 2818.4619 4109.2588 5984.8763 18.1190 -101139.7410 2323.8639 0.0000 0.0000 0.0000 -85885.1610 0.0000 -85885.1610 -85885.1610 0.0000 -4333.2172 -4302.6745 369451.9076 -4333.2172 -4302.6745 PRESSURE: 529 -4438.42 -115.621 -28.792 -115.621 -4466 84.5612 -28.792 84.5612 -4012.31 GPRESSURE: 529 -4424.23 -140.919 -57.2912 -91.5131 -4474.57 100.396 -46.4388 89.1402 -3971.89 ENERGY: 529 2821.0143 4118.2571 5982.9646 17.9188 -101208.2633 2356.4721 0.0000 0.0000 0.0000 -85911.6363 0.0000 -85911.6363 -85911.6363 0.0000 -4305.5762 -4290.2319 369451.9076 -4305.5762 -4290.2319 PRESSURE: 530 -4432.37 -154.893 -59.5895 -154.893 -4458.04 102.31 -59.5895 102.31 -3957.24 GPRESSURE: 530 -4391.6 -168.74 -76.8646 -124.362 -4459.41 126.088 -71.7962 104.365 -3914.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2895.2020 4169.3797 5979.9135 17.5850 -101346.7803 2445.3974 0.0000 0.0000 0.0000 -85839.3028 0.0000 -85839.3028 -85839.3028 0.0000 -4282.5465 -4255.2803 369451.9076 -4282.5465 -4255.2803 LINE MINIMIZER BRACKET: DX 0.000482338 0.000964676 DU -26.4753 72.3335 DUDX -94661.8 -15069.5 176270 PRESSURE: 531 -4435.68 -118.464 -30.7657 -118.464 -4463.55 85.235 -30.7657 85.235 -4005.57 GPRESSURE: 531 -4421.95 -143.323 -57.8773 -93.6603 -4473.21 101.802 -47.3224 90.3713 -3967.67 ENERGY: 531 2824.2765 4121.3842 5982.6143 17.8813 -101222.0338 2363.6089 0.0000 0.0000 0.0000 -85912.2686 0.0000 -85912.2686 -85912.2686 0.0000 -4301.5979 -4287.6101 369451.9076 -4301.5979 -4287.6101 LINE MINIMIZER BRACKET: DX 9.64676e-05 0.000868209 DU -0.632239 72.9657 DUDX -15069.5 1537.18 176270 PRESSURE: 532 -4435.92 -118.174 -30.5611 -118.174 -4463.78 85.1747 -30.5611 85.1747 -4006.24 GPRESSURE: 532 -4422.18 -143.082 -57.8108 -93.4406 -4473.36 101.668 -47.2238 90.2607 -3968.11 ENERGY: 532 2823.9089 4121.0516 5982.6488 17.8850 -101220.6625 2362.8839 0.0000 0.0000 0.0000 -85912.2842 0.0000 -85912.2842 -85912.2842 0.0000 -4301.9811 -4287.8825 369451.9076 -4301.9811 -4287.8825 LINE MINIMIZER BRACKET: DX 8.68209e-05 9.64676e-06 DU -0.647817 0.0155781 DUDX -15069.5 -137.733 1537.18 LINE MINIMIZER REDUCING GRADIENT FROM 195092 TO 195.092 PRESSURE: 533 -4410.86 -118.643 -52.9089 -118.643 -4450.45 87.9123 -52.9089 87.9123 -4029.18 GPRESSURE: 533 -4400.85 -143.6 -71.5903 -93.1305 -4460.44 101.235 -60.4546 94.0149 -3995.73 ENERGY: 533 2809.2852 4119.5713 5980.2242 17.8414 -101294.2156 2390.8112 0.0000 0.0000 0.0000 -85976.4822 0.0000 -85976.4822 -85976.4822 0.0000 -4296.8336 -4285.6750 369451.9076 -4296.8336 -4285.6750 PRESSURE: 534 -4400.96 -119.838 -75.3292 -119.838 -4452.96 92.2053 -75.3292 92.2053 -4069.39 GPRESSURE: 534 -4380.06 -145.134 -85.2959 -94.0801 -4448.96 102.405 -74.0907 99.0351 -4025.82 ENERGY: 534 2821.3439 4130.1968 5978.0488 17.8422 -101368.2016 2421.5098 0.0000 0.0000 0.0000 -85999.2600 0.0000 -85999.2600 -85999.2600 0.0000 -4307.7690 -4284.9470 369451.9076 -4307.7690 -4284.9470 PRESSURE: 535 -4426.86 -123.392 -121.091 -123.392 -4506.34 104.467 -121.091 104.467 -4199.89 GPRESSURE: 535 -4340.5 -151.566 -113.571 -99.2835 -4431.01 109.374 -103.195 113.218 -4092.49 ENERGY: 535 2925.1777 4188.5483 5974.3682 17.9814 -101518.1015 2492.2937 0.0000 0.0000 0.0000 -85919.7322 0.0000 -85919.7322 -85919.7322 0.0000 -4377.6985 -4287.9992 369451.9076 -4377.6985 -4287.9992 LINE MINIMIZER BRACKET: DX 0.000434973 0.000869946 DU -22.7778 79.5278 DUDX -100283 -5049.25 189419 PRESSURE: 536 -4400.94 -120.101 -79.8762 -120.101 -4455.36 93.2386 -79.8762 93.2386 -4079.53 GPRESSURE: 536 -4376.1 -145.523 -88.0876 -94.3705 -4446.83 102.838 -76.9209 100.202 -4032.18 ENERGY: 536 2826.9464 4133.7946 5977.6420 17.8478 -101383.1149 2427.9950 0.0000 0.0000 0.0000 -85998.8891 0.0000 -85998.8891 -85998.8891 0.0000 -4311.9425 -4285.0388 369451.9076 -4311.9425 -4285.0388 LINE MINIMIZER BRACKET: DX 0.000434973 8.69946e-05 DU -22.7778 0.370859 DUDX -100283 -5049.25 14084.5 PRESSURE: 537 -4400.89 -119.903 -76.5575 -119.903 -4453.5 92.507 -76.5575 92.507 -4072.07 GPRESSURE: 537 -4378.98 -145.233 -86.0495 -94.1498 -4448.33 102.543 -74.8519 99.3736 -4027.54 ENERGY: 537 2822.7578 4131.1235 5977.9376 17.8436 -101372.2274 2423.2563 0.0000 0.0000 0.0000 -85999.3087 0.0000 -85999.3087 -85999.3087 0.0000 -4308.8214 -4284.9511 369451.9076 -4308.8214 -4284.9511 LINE MINIMIZER BRACKET: DX 2.35849e-05 6.34097e-05 DU -0.0487205 0.419579 DUDX -5049.25 134.505 14084.5 LINE MINIMIZER REDUCING GRADIENT FROM 228153 TO 228.153 PRESSURE: 538 -4425.23 -121.649 -83.5899 -121.649 -4488.05 85.5783 -83.5899 85.5783 -4091.03 GPRESSURE: 538 -4396.05 -150.821 -87.2944 -100.146 -4460.7 93.627 -73.9755 94.4518 -4042.97 ENERGY: 538 2821.1695 4127.0873 5975.3933 17.9511 -101458.5790 2444.0004 0.0000 0.0000 0.0000 -86072.9774 0.0000 -86072.9774 -86072.9774 0.0000 -4334.7665 -4299.9090 369451.9076 -4334.7665 -4299.9090 PRESSURE: 539 -4463.6 -124.92 -92.8931 -124.92 -4541.58 79.6638 -92.8931 79.6638 -4124.9 GPRESSURE: 539 -4411.19 -157.553 -91.209 -107.634 -4474.32 86.2706 -75.7645 90.4496 -4056.84 ENERGY: 539 2836.7085 4135.1506 5973.1368 18.0953 -101545.8162 2469.5737 0.0000 0.0000 0.0000 -86113.1514 0.0000 -86113.1514 -86113.1514 0.0000 -4376.6956 -4314.1189 369451.9076 -4376.6956 -4314.1189 PRESSURE: 540 -4579.95 -135.963 -120.547 -135.963 -4705.42 72.0428 -120.547 72.0428 -4233.12 GPRESSURE: 540 -4433.58 -177.135 -107.887 -126.7 -4504.08 77.0603 -88.5716 89.5233 -4077.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2920.5282 4187.9751 5969.4029 18.4884 -101722.4151 2537.7180 0.0000 0.0000 0.0000 -86088.3025 0.0000 -86088.3025 -86088.3025 0.0000 -4506.1634 -4338.4648 369451.9076 -4506.1634 -4338.4648 LINE MINIMIZER BRACKET: DX 0.000396746 0.000793493 DU -40.174 24.849 DUDX -143477 -58228.5 126905 PRESSURE: 541 -4495.78 -127.758 -100.057 -127.758 -4586.46 76.5386 -100.057 76.5386 -4154.72 GPRESSURE: 541 -4419.75 -162.692 -94.9149 -113.158 -4483.62 82.4635 -78.1284 88.8119 -4065.06 ENERGY: 541 2856.1274 4146.9580 5971.8143 18.2081 -101602.8643 2488.8826 0.0000 0.0000 0.0000 -86120.8739 0.0000 -86120.8739 -86120.8739 0.0000 -4412.3189 -4322.8109 369451.9076 -4412.3189 -4322.8109 LINE MINIMIZER BRACKET: DX 0.000257994 0.000535498 DU -7.72247 32.5714 DUDX -58228.5 -1343.57 126905 PRESSURE: 542 -4503.19 -128.493 -101.733 -128.493 -4596.79 75.9695 -101.733 75.9695 -4161.65 GPRESSURE: 542 -4421.42 -163.932 -95.8689 -114.441 -4485.61 81.777 -78.8066 88.598 -4066.67 ENERGY: 542 2861.0912 4150.0585 5971.5533 18.2333 -101614.7587 2493.1840 0.0000 0.0000 0.0000 -86120.6383 0.0000 -86120.6383 -86120.6383 0.0000 -4420.5407 -4324.5660 369451.9076 -4420.5407 -4324.5660 LINE MINIMIZER BRACKET: DX 0.000257994 5.35498e-05 DU -7.72247 0.235622 DUDX -58228.5 -1343.57 10722.5 PRESSURE: 543 -4496.63 -127.848 -100.257 -127.848 -4587.64 76.4672 -100.257 76.4672 -4155.51 GPRESSURE: 543 -4419.94 -162.84 -95.0308 -113.313 -4483.85 82.3788 -78.2105 88.7813 -4065.24 ENERGY: 543 2856.6913 4147.3092 5971.7835 18.2110 -101604.2476 2489.3802 0.0000 0.0000 0.0000 -86120.8725 0.0000 -86120.8725 -86120.8725 0.0000 -4413.2589 -4323.0100 369451.9076 -4413.2589 -4323.0100 LINE MINIMIZER BRACKET: DX 0.000257994 6.2633e-06 DU -7.72247 0.00138545 DUDX -58228.5 -1343.57 61.8984 LINE MINIMIZER REDUCING GRADIENT FROM 217234 TO 217.234 PRESSURE: 544 -4508.05 -130.92 -99.4122 -130.92 -4597.55 75.0963 -99.4122 75.0963 -4141.28 GPRESSURE: 544 -4435.06 -162.253 -93.7548 -117.861 -4494.72 84.4628 -77.5582 88.1164 -4061.08 ENERGY: 544 2849.9708 4141.2070 5968.8018 18.1417 -101678.9052 2512.8958 0.0000 0.0000 0.0000 -86187.8880 0.0000 -86187.8880 -86187.8880 0.0000 -4415.6286 -4330.2856 369451.9076 -4415.6286 -4330.2856 PRESSURE: 545 -4535.89 -133.898 -100.759 -133.898 -4626.09 75.0018 -100.759 75.0018 -4142.54 GPRESSURE: 545 -4449.38 -161.827 -94.4061 -122.645 -4505.96 87.826 -78.8044 88.1713 -4057.41 ENERGY: 545 2867.9865 4147.3843 5966.0182 18.1028 -101754.2431 2540.5035 0.0000 0.0000 0.0000 -86214.2479 0.0000 -86214.2479 -86214.2479 0.0000 -4434.8380 -4337.5863 369451.9076 -4434.8380 -4337.5863 PRESSURE: 546 -4641.67 -140.458 -109.708 -140.458 -4739.43 79.0034 -109.708 79.0034 -4193.99 GPRESSURE: 546 -4476.78 -162.488 -100.922 -134.068 -4528.72 98.8249 -86.0477 90.4832 -4053.79 ENERGY: 546 2982.4720 4195.9832 5961.0746 18.1149 -101907.0035 2606.8281 0.0000 0.0000 0.0000 -86142.5308 0.0000 -86142.5308 -86142.5308 0.0000 -4525.0313 -4353.0988 369451.9076 -4525.0313 -4353.0988 LINE MINIMIZER BRACKET: DX 0.000401383 0.000802766 DU -26.3598 71.7171 DUDX -116233 -14643.1 194931 PRESSURE: 547 -4543.55 -134.541 -101.336 -134.541 -4634.01 75.1106 -101.336 75.1106 -4144.73 GPRESSURE: 547 -4452.28 -161.828 -94.8063 -123.693 -4508.2 88.6257 -79.3098 88.2347 -4056.82 ENERGY: 547 2874.6422 4150.0822 5965.4852 18.0986 -101769.4197 2546.4814 0.0000 0.0000 0.0000 -86214.6301 0.0000 -86214.6301 -86214.6301 0.0000 -4440.7621 -4339.1026 369451.9076 -4440.7621 -4339.1026 LINE MINIMIZER BRACKET: DX 8.02766e-05 0.000722489 DU -0.382241 72.0993 DUDX -14643.1 5880.7 194931 PRESSURE: 548 -4541.29 -134.362 -101.177 -134.362 -4631.69 75.0706 -101.177 75.0706 -4144.06 GPRESSURE: 548 -4451.41 -161.828 -94.6955 -123.402 -4507.53 88.3937 -79.173 88.2085 -4056.98 ENERGY: 548 2872.6999 4149.2883 5965.6316 18.0996 -101765.1828 2544.8149 0.0000 0.0000 0.0000 -86214.6485 0.0000 -86214.6485 -86214.6485 0.0000 -4439.0136 -4338.6395 369451.9076 -4439.0136 -4338.6395 LINE MINIMIZER BRACKET: DX 5.8097e-05 2.21796e-05 DU -0.4006 0.0183587 DUDX -14643.1 202.271 5880.7 LINE MINIMIZER REDUCING GRADIENT FROM 221325 TO 221.325 PRESSURE: 549 -4514.81 -130.48 -103.99 -130.48 -4600.67 77.0323 -103.99 77.0323 -4160.54 GPRESSURE: 549 -4441.07 -149.987 -94.2921 -120.851 -4502.5 90.5463 -82.4715 86.3997 -4082.98 ENERGY: 549 2857.1990 4141.1474 5962.0412 17.9004 -101823.2843 2565.4697 0.0000 0.0000 0.0000 -86279.5265 0.0000 -86279.5265 -86279.5265 0.0000 -4425.3390 -4342.1816 369451.9076 -4425.3390 -4342.1816 PRESSURE: 550 -4505.41 -124.895 -108.199 -124.895 -4590.04 79.8374 -108.199 79.8374 -4195.33 GPRESSURE: 550 -4431.05 -138.246 -94.46 -117.736 -4499.29 93.5358 -86.022 85.5321 -4110.69 TIMING: 550 CPU: 6.55258, 0.0109842/step Wall: 6.55258, 0.0109843/step, 0.0105266 hours remaining, 3665.773438 MB of memory 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 2870.3679 4145.0701 5958.7615 17.7677 -101882.1747 2589.0036 0.0000 0.0000 0.0000 -86301.2040 0.0000 -86301.2040 -86301.2040 0.0000 -4430.2575 -4347.0118 369451.9076 -4430.2575 -4347.0118 PRESSURE: 551 -4538.26 -109.182 -121.225 -109.182 -4630.02 88.3656 -121.225 88.3656 -4319.96 GPRESSURE: 551 -4411.95 -115.275 -96.0822 -110.372 -4497.34 102.511 -93.5996 87.0616 -4171.16 ENERGY: 551 2987.8350 4187.7417 5953.2244 17.6933 -102002.0404 2644.5117 0.0000 0.0000 0.0000 -86211.0342 0.0000 -86211.0342 -86211.0342 0.0000 -4496.0810 -4360.1486 369451.9076 -4496.0810 -4360.1486 LINE MINIMIZER BRACKET: DX 0.00038956 0.000779119 DU -21.6776 90.1698 DUDX -111389 803.411 232393 PRESSURE: 552 -4505.54 -125.52 -107.727 -125.52 -4590.17 79.5256 -107.727 79.5256 -4190.98 GPRESSURE: 552 -4432 -139.405 -94.4361 -118.066 -4499.53 93.2033 -85.6751 85.5815 -4107.8 ENERGY: 552 2867.7247 4144.1442 5959.0748 17.7780 -101876.2226 2586.5228 0.0000 0.0000 0.0000 -86300.9781 0.0000 -86300.9781 -86300.9781 0.0000 -4428.8960 -4346.4425 369451.9076 -4428.8960 -4346.4425 LINE MINIMIZER BRACKET: DX 3.8956e-05 0.000779119 DU -0.225939 90.1698 DUDX -10521.3 803.411 232393 PRESSURE: 553 -4505.41 -124.959 -108.148 -124.959 -4590.06 79.806 -108.148 79.806 -4194.87 GPRESSURE: 553 -4431.14 -138.363 -94.4539 -117.77 -4499.34 93.5017 -85.984 85.5361 -4110.39 ENERGY: 553 2870.0901 4144.9722 5958.7927 17.7687 -101881.5803 2588.7542 0.0000 0.0000 0.0000 -86301.2023 0.0000 -86301.2023 -86301.2023 0.0000 -4430.1141 -4346.9550 369451.9076 -4430.1141 -4346.9550 LINE MINIMIZER BRACKET: DX 3.8956e-06 0.000779119 DU -0.00166263 90.1698 DUDX -329.788 803.411 232393 PRESSURE: 554 -4505.4 -124.915 -108.183 -124.915 -4590.04 79.826 -108.183 79.826 -4195.18 GPRESSURE: 554 -4431.07 -138.283 -94.4596 -117.746 -4499.31 93.5237 -86.0111 85.532 -4110.59 ENERGY: 554 2870.2768 4145.0380 5958.7717 17.7680 -101881.9782 2588.9221 0.0000 0.0000 0.0000 -86301.2015 0.0000 -86301.2015 -86301.2015 0.0000 -4430.2079 -4346.9908 369451.9076 -4430.2079 -4346.9908 LINE MINIMIZER BRACKET: DX 1.27205e-06 0.000779119 DU -0.00250137 90.1698 DUDX 433.328 803.411 232393 PRESSURE: 555 -4505.41 -124.895 -108.199 -124.895 -4590.04 79.8374 -108.199 79.8374 -4195.33 GPRESSURE: 555 -4431.05 -138.246 -94.4601 -117.736 -4499.29 93.5358 -86.022 85.5321 -4110.69 ENERGY: 555 2870.3679 4145.0701 5958.7615 17.7677 -101882.1747 2589.0036 0.0000 0.0000 0.0000 -86301.2040 0.0000 -86301.2040 -86301.2040 0.0000 -4430.2575 -4347.0118 369451.9076 -4430.2575 -4347.0118 LINE MINIMIZER REDUCING GRADIENT FROM 190676 TO 190.676 PRESSURE: 556 -4484.42 -137.87 -103.915 -137.87 -4557.42 78.7188 -103.915 78.7188 -4177.23 GPRESSURE: 556 -4426.58 -144.02 -82.9369 -133.508 -4496.07 87.6011 -76.7936 82.0067 -4103.14 ENERGY: 556 2853.0089 4133.6367 5955.9227 17.7937 -101929.3007 2605.5345 0.0000 0.0000 0.0000 -86363.4043 0.0000 -86363.4043 -86363.4043 0.0000 -4406.3594 -4341.9289 369451.9076 -4406.3594 -4341.9289 PRESSURE: 557 -4478.01 -149.523 -101.087 -149.523 -4540.02 77.4317 -101.087 77.4317 -4173.01 GPRESSURE: 557 -4421.78 -149.22 -72.0763 -148.568 -4493.71 81.6521 -68.1578 78.6685 -4095.76 ENERGY: 557 2856.4504 4130.5879 5953.3393 17.8481 -101977.0104 2625.1683 0.0000 0.0000 0.0000 -86393.6164 0.0000 -86393.6164 -86393.6164 0.0000 -4397.0111 -4337.0848 369451.9076 -4397.0111 -4337.0848 PRESSURE: 558 -4511.08 -168.338 -98.211 -168.338 -4550.76 74.6312 -98.211 74.6312 -4209.42 GPRESSURE: 558 -4413.04 -157.347 -50.3845 -176.077 -4491.37 69.8081 -50.5922 72.5273 -4084.31 ENERGY: 558 2926.1189 4149.4596 5948.9643 18.0405 -102074.5430 2671.9654 0.0000 0.0000 0.0000 -86359.9944 0.0000 -86359.9944 -86359.9944 0.0000 -4423.7535 -4329.5730 369451.9076 -4423.7535 -4329.5730 LINE MINIMIZER BRACKET: DX 0.000410954 0.000821908 DU -30.2121 33.6219 DUDX -112090 -35160.6 117200 PRESSURE: 559 -4480.27 -154.485 -100.127 -154.485 -4537.13 76.7397 -100.127 76.7397 -4176.02 GPRESSURE: 559 -4419.73 -151.453 -67.1123 -155.323 -4492.92 78.845 -64.1772 77.1295 -4092.64 ENERGY: 559 2865.0925 4132.0008 5952.2335 17.8828 -101999.3346 2635.1376 0.0000 0.0000 0.0000 -86396.9875 0.0000 -86396.9875 -86396.9875 0.0000 -4397.8063 -4335.0984 369451.9076 -4397.8063 -4335.0984 LINE MINIMIZER BRACKET: DX 0.000189954 0.000631954 DU -3.37109 36.993 DUDX -35160.6 127.448 117200 LINE MINIMIZER REDUCING GRADIENT FROM 220860 TO 220.86 PRESSURE: 560 -4481.91 -165.946 -98.5144 -165.946 -4528.04 77.2519 -98.5144 77.2519 -4135.45 GPRESSURE: 560 -4415.44 -155.862 -63.171 -167.319 -4486.12 77.4239 -59.8508 81.7795 -4057.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2857.8209 4119.1455 5949.7996 17.7537 -102059.0761 2653.4833 0.0000 0.0000 0.0000 -86461.0732 0.0000 -86461.0732 -86461.0732 0.0000 -4381.7999 -4319.6047 369451.9076 -4381.7999 -4319.6047 PRESSURE: 561 -4500.61 -178.067 -97.6651 -178.067 -4537.14 78.6744 -97.6651 78.6744 -4112.39 GPRESSURE: 561 -4410.8 -159.952 -59.5014 -178.926 -4480.58 75.8834 -55.7247 86.3165 -4023.98 ENERGY: 561 2875.6596 4116.6178 5947.6414 17.6601 -102119.3978 2674.3464 0.0000 0.0000 0.0000 -86487.4726 0.0000 -86487.4726 -86487.4726 0.0000 -4383.3805 -4305.1183 369451.9076 -4383.3805 -4305.1183 PRESSURE: 562 -4591.53 -203.283 -97.2231 -203.283 -4608.78 85.1649 -97.2231 85.1649 -4121.5 GPRESSURE: 562 -4401.97 -166.56 -52.4985 -200.131 -4472.6 73.1408 -47.6859 95.7442 -3966.02 ENERGY: 562 2989.3321 4142.6400 5944.1407 17.5815 -102242.5858 2723.2475 0.0000 0.0000 0.0000 -86425.6439 0.0000 -86425.6439 -86425.6439 0.0000 -4440.6025 -4280.1986 369451.9076 -4440.6025 -4280.1986 LINE MINIMIZER BRACKET: DX 0.000373953 0.000747906 DU -26.3994 61.8287 DUDX -121148 -20220.4 187062 PRESSURE: 563 -4506.54 -180.543 -97.652 -180.543 -4541.09 79.0297 -97.652 79.0297 -4110.01 GPRESSURE: 563 -4409.96 -160.709 -58.8735 -181.168 -4479.58 75.5186 -55.0053 87.165 -4017.69 ENERGY: 563 2882.2956 4117.3565 5947.2426 17.6457 -102131.5888 2678.8076 0.0000 0.0000 0.0000 -86488.2408 0.0000 -86488.2408 -86488.2408 0.0000 -4385.8806 -4302.4084 369451.9076 -4385.8806 -4302.4084 LINE MINIMIZER BRACKET: DX 7.47906e-05 0.000673115 DU -0.768253 62.5969 DUDX -20220.4 161.887 187062 LINE MINIMIZER REDUCING GRADIENT FROM 212317 TO 212.317 PRESSURE: 564 -4497.78 -175.798 -103.146 -175.798 -4539.17 86.6924 -103.146 86.6924 -4132.28 GPRESSURE: 564 -4393.9 -152.282 -72.9443 -173.78 -4467.41 83.4032 -68.6176 100.189 -4033.58 ENERGY: 564 2881.2286 4105.1308 5944.6738 17.3329 -102195.0082 2696.3437 0.0000 0.0000 0.0000 -86550.2984 0.0000 -86550.2984 -86550.2984 0.0000 -4389.7416 -4298.2960 369451.9076 -4389.7416 -4298.2960 PRESSURE: 565 -4508 -171.276 -106.953 -171.276 -4555.31 94.8496 -106.953 94.8496 -4171.59 GPRESSURE: 565 -4378.54 -143.646 -86.8977 -166.035 -4456.49 91.0459 -81.793 113.125 -4051 ENERGY: 565 2904.4096 4103.9126 5942.3041 17.0573 -102259.2140 2715.9852 0.0000 0.0000 0.0000 -86575.5453 0.0000 -86575.5453 -86575.5453 0.0000 -4411.6323 -4295.3437 369451.9076 -4411.6323 -4295.3437 PRESSURE: 566 -4586.13 -162.612 -107.741 -162.612 -4640.44 112.632 -107.741 112.632 -4302.19 GPRESSURE: 566 -4349.52 -125.984 -114.147 -149.689 -4438.24 105.715 -106.657 138.544 -4090.06 ENERGY: 566 3029.2296 4134.1590 5938.1188 16.6157 -102389.8623 2761.7830 0.0000 0.0000 0.0000 -86509.9561 0.0000 -86509.9561 -86509.9561 0.0000 -4509.5869 -4292.6043 369451.9076 -4509.5869 -4292.6043 LINE MINIMIZER BRACKET: DX 0.000376835 0.000753671 DU -25.2469 65.5892 DUDX -116438 -16746.3 193305 PRESSURE: 567 -4512.32 -170.376 -107.43 -170.376 -4560.73 96.57 -107.43 96.57 -4181.5 GPRESSURE: 567 -4375.52 -141.88 -89.6272 -164.43 -4454.52 92.5725 -84.3332 115.732 -4054.64 ENERGY: 567 2912.0805 4104.9882 5941.8528 17.0066 -102272.1540 2720.1688 0.0000 0.0000 0.0000 -86576.0571 0.0000 -86576.0571 -86576.0571 0.0000 -4418.1847 -4294.8934 369451.9076 -4418.1847 -4294.8934 LINE MINIMIZER BRACKET: DX 7.53671e-05 0.000678304 DU -0.511762 66.1009 DUDX -16746.3 3636.57 193305 PRESSURE: 568 -4511.48 -170.515 -107.349 -170.515 -4559.72 96.2792 -107.349 96.2792 -4179.7 GPRESSURE: 568 -4376.02 -142.174 -89.1464 -164.694 -4454.84 92.3179 -83.8886 115.289 -4053.97 ENERGY: 568 2910.6684 4104.7691 5941.9310 17.0153 -102269.8719 2719.4331 0.0000 0.0000 0.0000 -86576.0550 0.0000 -86576.0550 -86576.0550 0.0000 -4416.9656 -4294.9440 369451.9076 -4416.9656 -4294.9440 LINE MINIMIZER BRACKET: DX 1.31429e-05 0.000678304 DU -0.00205325 66.1009 DUDX 71.5526 3636.57 193305 PRESSURE: 569 -4512.32 -170.376 -107.43 -170.376 -4560.73 96.57 -107.43 96.57 -4181.5 GPRESSURE: 569 -4375.52 -141.88 -89.6272 -164.43 -4454.52 92.5725 -84.3332 115.732 -4054.64 ENERGY: 569 2912.0805 4104.9882 5941.8528 17.0066 -102272.1540 2720.1688 0.0000 0.0000 0.0000 -86576.0571 0.0000 -86576.0571 -86576.0571 0.0000 -4418.1847 -4294.8934 369451.9076 -4418.1847 -4294.8934 LINE MINIMIZER REDUCING GRADIENT FROM 200097 TO 200.097 PRESSURE: 570 -4498.77 -165.281 -94.5553 -165.281 -4540.8 97.3624 -94.5553 97.3624 -4191.11 GPRESSURE: 570 -4375.54 -142.05 -85.2254 -162.85 -4448.91 93.3122 -82.6494 116.728 -4070.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2902.6850 4095.6249 5939.0035 16.7496 -102325.0433 2735.7060 0.0000 0.0000 0.0000 -86635.2743 0.0000 -86635.2743 -86635.2743 0.0000 -4410.2266 -4298.1576 369451.9076 -4410.2266 -4298.1576 PRESSURE: 571 -4502.09 -158.988 -82.0643 -158.988 -4538.19 98.0659 -82.0643 98.0659 -4216.89 GPRESSURE: 571 -4375.66 -141.729 -80.5796 -160.56 -4445.19 93.6267 -80.8386 117.326 -4086.32 ENERGY: 571 2913.3384 4097.7328 5936.3617 16.5446 -102378.4874 2753.1861 0.0000 0.0000 0.0000 -86661.3238 0.0000 -86661.3238 -86661.3238 0.0000 -4419.0586 -4302.3902 369451.9076 -4419.0586 -4302.3902 PRESSURE: 572 -4560.43 -143.11 -58.3377 -143.11 -4584.54 99.6798 -58.3377 99.6798 -4317.34 GPRESSURE: 572 -4376.6 -139.855 -71.0386 -154.107 -4443.94 93.4339 -77.5741 117.869 -4121.64 ENERGY: 572 2994.3084 4136.6549 5931.7419 16.2783 -102487.6705 2794.3302 0.0000 0.0000 0.0000 -86614.3568 0.0000 -86614.3568 -86614.3568 0.0000 -4487.4373 -4314.0600 369451.9076 -4487.4373 -4314.0600 LINE MINIMIZER BRACKET: DX 0.000378085 0.00075617 DU -26.0494 46.9669 DUDX -112715 -25360 150064 PRESSURE: 573 -4506.29 -156.914 -78.5672 -156.914 -4540.71 98.2266 -78.5672 98.2266 -4227.44 GPRESSURE: 573 -4375.77 -141.51 -79.252 -159.735 -4444.54 93.6078 -80.3666 117.395 -4091.25 ENERGY: 573 2920.1479 4100.5078 5935.6355 16.4944 -102394.1476 2758.6288 0.0000 0.0000 0.0000 -86662.7332 0.0000 -86662.7332 -86662.7332 0.0000 -4424.8124 -4303.8539 369451.9076 -4424.8124 -4303.8539 LINE MINIMIZER BRACKET: DX 0.000109616 0.000646555 DU -1.40947 48.3764 DUDX -25360 -2.28624 150064 LINE MINIMIZER REDUCING GRADIENT FROM 227637 TO 227.637 PRESSURE: 574 -4481.95 -156.571 -64.4433 -156.571 -4499.69 91.7134 -64.4433 91.7134 -4171.72 GPRESSURE: 574 -4379.72 -146.639 -61.9404 -162.524 -4432.99 86.3555 -68.6732 106.706 -4067.92 ENERGY: 574 2896.2901 4094.5344 5932.8925 16.2798 -102438.7531 2773.6273 0.0000 0.0000 0.0000 -86725.1290 0.0000 -86725.1290 -86725.1290 0.0000 -4384.4526 -4293.5443 369451.9076 -4384.4526 -4293.5443 PRESSURE: 575 -4475.98 -157.036 -51.5056 -157.036 -4477.81 85.72 -51.5056 85.72 -4133.8 GPRESSURE: 575 -4384.82 -151.992 -44.7253 -165.39 -4422.23 79.648 -57.2826 96.506 -4046.34 ENERGY: 575 2894.8838 4099.5683 5930.4327 16.0927 -102484.0723 2790.7997 0.0000 0.0000 0.0000 -86752.2951 0.0000 -86752.2951 -86752.2951 0.0000 -4362.5322 -4284.4640 369451.9076 -4362.5322 -4284.4640 PRESSURE: 576 -4519.82 -160.451 -28.3919 -160.451 -4490.35 76.2613 -28.3919 76.2613 -4110.87 GPRESSURE: 576 -4398.63 -163.439 -10.1503 -171.465 -4402.47 68.7257 -34.7869 78.3551 -4008.28 ENERGY: 576 2957.2845 4142.8995 5926.3486 15.8001 -102577.0281 2832.1420 0.0000 0.0000 0.0000 -86702.5534 0.0000 -86702.5534 -86702.5534 0.0000 -4373.6803 -4269.7927 369451.9076 -4373.6803 -4269.7927 LINE MINIMIZER BRACKET: DX 0.000351747 0.000703493 DU -27.166 49.7417 DUDX -127077 -27608.7 168546 PRESSURE: 577 -4477.78 -157.286 -47.9739 -157.286 -4475.08 84.1675 -47.9739 84.1675 -4126.4 GPRESSURE: 577 -4386.6 -153.511 -39.8064 -166.184 -4419.35 77.8877 -54.0324 93.7568 -4040.65 ENERGY: 577 2898.4525 4102.9691 5929.7924 16.0450 -102496.9993 2796.0279 0.0000 0.0000 0.0000 -86753.7124 0.0000 -86753.7124 -86753.7124 0.0000 -4359.7518 -4282.1996 369451.9076 -4359.7518 -4282.1996 LINE MINIMIZER BRACKET: DX 9.87767e-05 0.000604716 DU -1.41731 51.159 DUDX -27608.7 137.837 168546 LINE MINIMIZER REDUCING GRADIENT FROM 196310 TO 196.31 PRESSURE: 578 -4441.74 -156.203 -50.4662 -156.203 -4439.98 83.5194 -50.4662 83.5194 -4101.97 GPRESSURE: 578 -4375.33 -150.252 -40.5534 -158.948 -4398.81 76.1192 -57.4106 91.4228 -4047.9 ENERGY: 578 2879.1156 4097.5284 5927.2938 15.9673 -102536.3820 2809.0546 0.0000 0.0000 0.0000 -86807.4224 0.0000 -86807.4224 -86807.4224 0.0000 -4327.8947 -4274.0128 369451.9076 -4327.8947 -4274.0128 PRESSURE: 579 -4422.39 -154.447 -53.4418 -154.447 -4424.07 83.4527 -53.4418 83.4527 -4093.02 GPRESSURE: 579 -4365.11 -146.59 -41.1583 -151.57 -4378.94 74.7418 -60.6029 89.4861 -4057.12 ENERGY: 579 2887.4004 4101.9153 5925.0865 15.9167 -102576.2968 2824.0147 0.0000 0.0000 0.0000 -86821.9632 0.0000 -86821.9632 -86821.9632 0.0000 -4313.1633 -4267.0565 369451.9076 -4313.1633 -4267.0565 PRESSURE: 580 -4434.68 -148.974 -61.5762 -148.974 -4449.13 85.5146 -61.5762 85.5146 -4121.22 GPRESSURE: 580 -4348.34 -138.617 -43.0088 -137.103 -4341.15 73.2792 -67.3738 86.6573 -4081.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2983.3101 4141.0934 5921.6453 15.8920 -102658.2364 2860.2126 0.0000 0.0000 0.0000 -86736.0831 0.0000 -86736.0831 -86736.0831 0.0000 -4335.0099 -4256.9623 369451.9076 -4335.0099 -4256.9623 LINE MINIMIZER BRACKET: DX 0.000373613 0.000747227 DU -14.5408 85.8801 DUDX -91131.1 12694.1 216191 PRESSURE: 581 -4423.88 -154.667 -53.0603 -154.667 -4425.02 83.4421 -53.0603 83.4421 -4093.25 GPRESSURE: 581 -4366.32 -147.027 -41.1037 -152.449 -4381.37 74.9045 -60.2298 89.7206 -4055.84 ENERGY: 581 2884.9223 4100.8370 5925.3414 15.9215 -102571.3532 2822.0672 0.0000 0.0000 0.0000 -86822.2638 0.0000 -86822.2638 -86822.2638 0.0000 -4314.0494 -4267.8431 369451.9076 -4314.0494 -4267.8431 LINE MINIMIZER BRACKET: DX 0.000327669 4.59441e-05 DU -14.8414 0.30061 DUDX -91131.1 -2.35344 12694.1 LINE MINIMIZER REDUCING GRADIENT FROM 149964 TO 149.964 PRESSURE: 582 -4410.79 -157.86 -54.0743 -157.86 -4423.54 89.4991 -54.0743 89.4991 -4115.8 GPRESSURE: 582 -4364.73 -149.669 -45.3495 -150.636 -4379.48 73.6311 -62.2989 91.9867 -4083.37 ENERGY: 582 2875.7710 4097.2898 5922.7306 15.9959 -102614.2873 2831.1039 0.0000 0.0000 0.0000 -86871.3961 0.0000 -86871.3961 -86871.3961 0.0000 -4316.7088 -4275.8597 369451.9076 -4316.7088 -4275.8597 PRESSURE: 583 -4411.18 -161.732 -56.4213 -161.732 -4435.45 96.4867 -56.4213 96.4867 -4150.26 GPRESSURE: 583 -4363.7 -151.954 -49.7159 -148.994 -4377.81 72.9682 -64.5473 94.5337 -4112.09 ENERGY: 583 2882.8421 4102.8626 5920.5110 16.1088 -102657.6611 2841.6040 0.0000 0.0000 0.0000 -86893.7325 0.0000 -86893.7325 -86893.7325 0.0000 -4332.2951 -4284.5350 369451.9076 -4332.2951 -4284.5350 PRESSURE: 584 -4452.08 -171.369 -64.5228 -171.369 -4499.05 113.453 -64.5228 113.453 -4255.5 GPRESSURE: 584 -4362.59 -155.669 -58.7797 -146.529 -4375.59 73.8484 -69.4011 100.578 -4173.3 ENERGY: 584 2945.3881 4140.1420 5917.2484 16.4531 -102745.9607 2867.3282 0.0000 0.0000 0.0000 -86859.4010 0.0000 -86859.4010 -86859.4010 0.0000 -4402.2100 -4303.8248 369451.9076 -4402.2100 -4303.8248 LINE MINIMIZER BRACKET: DX 0.000416754 0.000833508 DU -22.3364 34.3316 DUDX -85539.1 -21887.3 103639 PRESSURE: 585 -4414.33 -163.238 -57.5357 -163.238 -4442.72 99.2143 -57.5357 99.2143 -4164.99 GPRESSURE: 585 -4363.33 -152.691 -51.2687 -148.491 -4377.33 72.9788 -65.3744 95.5673 -4122.3 ENERGY: 585 2889.0629 4106.8785 5919.8341 16.1571 -102672.7824 2845.6037 0.0000 0.0000 0.0000 -86895.2461 0.0000 -86895.2461 -86895.2461 0.0000 -4340.6782 -4287.6559 369451.9076 -4340.6782 -4287.6559 LINE MINIMIZER BRACKET: DX 0.000144612 0.000688896 DU -1.5136 35.8452 DUDX -21887.3 34.7469 103639 LINE MINIMIZER REDUCING GRADIENT FROM 183552 TO 183.552 PRESSURE: 586 -4431.16 -164.639 -53.8739 -164.639 -4460.1 106.094 -53.8739 106.094 -4153.08 GPRESSURE: 586 -4374.52 -158.695 -49.0199 -150.929 -4386.54 69.2291 -60.8967 93.7933 -4101.71 ENERGY: 586 2881.6298 4110.6536 5917.4050 16.1991 -102727.0896 2854.2585 0.0000 0.0000 0.0000 -86946.9436 0.0000 -86946.9436 -86946.9436 0.0000 -4348.1107 -4287.5895 369451.9076 -4348.1107 -4287.5895 PRESSURE: 587 -4463.3 -165.711 -50.6361 -165.711 -4492.85 114.509 -50.6361 114.509 -4156.93 GPRESSURE: 587 -4386.2 -164.255 -46.521 -153.454 -4396.12 66.2077 -56.179 92.5405 -4083.37 ENERGY: 587 2894.5193 4123.8343 5915.3733 16.2714 -102782.0944 2864.8736 0.0000 0.0000 0.0000 -86967.2225 0.0000 -86967.2225 -86967.2225 0.0000 -4371.0266 -4288.5645 369451.9076 -4371.0266 -4288.5645 PRESSURE: 588 -4573.56 -166.866 -45.2577 -166.866 -4604.32 135.824 -45.2577 135.824 -4211.45 GPRESSURE: 588 -4410.04 -174.283 -41.5981 -158.636 -4416.49 62.2602 -46.5358 91.5821 -4052.36 ENERGY: 588 2983.6391 4177.4608 5912.4136 16.5054 -102894.4177 2892.7226 0.0000 0.0000 0.0000 -86911.6762 0.0000 -86911.6762 -86911.6762 0.0000 -4463.1093 -4292.9653 369451.9076 -4463.1093 -4292.9653 LINE MINIMIZER BRACKET: DX 0.000366982 0.000733964 DU -20.2789 55.5463 DUDX -98469.3 -12290.6 165156 PRESSURE: 589 -4471.66 -165.885 -50.0292 -165.885 -4501.28 116.378 -50.0292 116.378 -4159.61 GPRESSURE: 589 -4388.67 -165.321 -45.9929 -153.97 -4398.13 65.6957 -55.2089 92.3556 -4079.98 ENERGY: 589 2899.5848 4127.5781 5915.0128 16.2895 -102793.2332 2867.2448 0.0000 0.0000 0.0000 -86967.5233 0.0000 -86967.5233 -86967.5233 0.0000 -4377.5173 -4288.9257 369451.9076 -4377.5173 -4288.9257 LINE MINIMIZER BRACKET: DX 7.33964e-05 0.000660568 DU -0.300789 55.8471 DUDX -12290.6 5111.7 165156 PRESSURE: 590 -4469.27 -165.847 -50.1953 -165.847 -4498.85 115.848 -50.1953 115.848 -4158.8 GPRESSURE: 590 -4387.97 -165.038 -46.138 -153.835 -4397.54 65.8307 -55.4783 92.3981 -4080.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2898.0950 4126.5025 5915.1113 16.2843 -102790.1251 2866.5782 0.0000 0.0000 0.0000 -86967.5538 0.0000 -86967.5538 -86967.5538 0.0000 -4375.6396 -4288.8070 369451.9076 -4375.6396 -4288.8070 LINE MINIMIZER BRACKET: DX 5.3028e-05 2.03685e-05 DU -0.331246 0.0304567 DUDX -12290.6 276.995 5111.7 PRESSURE: 591 -4468.66 -165.825 -50.2345 -165.825 -4498.22 115.704 -50.2345 115.704 -4158.6 GPRESSURE: 591 -4387.79 -164.951 -46.1718 -153.789 -4397.39 65.8593 -55.5453 92.4024 -4081.15 ENERGY: 591 2897.7178 4126.2271 5915.1372 16.2830 -102789.3164 2866.4057 0.0000 0.0000 0.0000 -86967.5456 0.0000 -86967.5456 -86967.5456 0.0000 -4375.1586 -4288.7765 369451.9076 -4375.1586 -4288.7765 LINE MINIMIZER BRACKET: DX 5.3028e-06 2.03685e-05 DU -0.008169 0.0304567 DUDX -981.194 276.995 5111.7 PRESSURE: 592 -4469.2 -165.848 -50.2018 -165.848 -4498.79 115.836 -50.2018 115.836 -4158.77 GPRESSURE: 592 -4387.95 -165.033 -46.1441 -153.834 -4397.53 65.8355 -55.4874 92.4007 -4080.92 ENERGY: 592 2898.0571 4126.4749 5915.1139 16.2842 -102790.0418 2866.5609 0.0000 0.0000 0.0000 -86967.5508 0.0000 -86967.5508 -86967.5508 0.0000 -4375.5888 -4288.8014 369451.9076 -4375.5888 -4288.8014 LINE MINIMIZER BRACKET: DX 5.3028e-07 2.03685e-05 DU -0.00293255 0.0304567 DUDX 151.14 276.995 5111.7 PRESSURE: 593 -4469.27 -165.847 -50.1954 -165.847 -4498.85 115.848 -50.1954 115.848 -4158.8 GPRESSURE: 593 -4387.97 -165.038 -46.138 -153.835 -4397.54 65.8307 -55.4783 92.3981 -4080.9 ENERGY: 593 2898.0950 4126.5025 5915.1113 16.2843 -102790.1251 2866.5782 0.0000 0.0000 0.0000 -86967.5538 0.0000 -86967.5538 -86967.5538 0.0000 -4375.6396 -4288.8070 369451.9076 -4375.6396 -4288.8070 LINE MINIMIZER REDUCING GRADIENT FROM 167157 TO 167.157 PRESSURE: 594 -4455.14 -148.009 -54.5288 -148.009 -4492.36 116.64 -54.5288 116.64 -4142.5 GPRESSURE: 594 -4381.85 -157.444 -52.6636 -141.613 -4399.84 68.405 -62.3221 95.1215 -4072.89 ENERGY: 594 2889.1510 4126.9826 5912.9647 16.2548 -102836.6738 2873.9499 0.0000 0.0000 0.0000 -87017.3709 0.0000 -87017.3709 -87017.3709 0.0000 -4363.3372 -4284.8607 369451.9076 -4363.3372 -4284.8607 PRESSURE: 595 -4454.88 -129.141 -59.9594 -129.141 -4499.8 117.401 -59.9594 117.401 -4140.5 GPRESSURE: 595 -4374.77 -149.798 -60.0116 -129.112 -4402.69 70.8634 -69.9255 98.0623 -4065.37 ENERGY: 595 2898.0245 4135.6650 5911.1064 16.2463 -102883.9889 2883.4637 0.0000 0.0000 0.0000 -87039.4830 0.0000 -87039.4830 -87039.4830 0.0000 -4365.0609 -4280.9460 369451.9076 -4365.0609 -4280.9460 PRESSURE: 596 -4491.98 -87.8502 -75.3815 -87.8502 -4555.4 118.417 -75.3815 118.417 -4177.85 GPRESSURE: 596 -4349.85 -135.604 -80.9591 -102.114 -4409.21 74.7198 -90.4189 105.403 -4048.82 ENERGY: 596 2970.1962 4177.1272 5908.2394 16.2932 -102980.4092 2911.1389 0.0000 0.0000 0.0000 -86997.4144 0.0000 -86997.4144 -86997.4144 0.0000 -4408.4077 -4269.2905 369451.9076 -4408.4077 -4269.2905 LINE MINIMIZER BRACKET: DX 0.000380393 0.000760786 DU -22.112 42.0686 DUDX -94587.8 -20877.1 133817 PRESSURE: 597 -4456.99 -123.747 -61.6046 -123.747 -4504.08 117.636 -61.6046 117.636 -4142.3 GPRESSURE: 597 -4372.34 -147.684 -62.1941 -125.586 -4403.39 71.5437 -72.1413 98.9691 -4063.21 ENERGY: 597 2903.5974 4139.4614 5910.6473 16.2476 -102896.9439 2886.4974 0.0000 0.0000 0.0000 -87040.4928 0.0000 -87040.4928 -87040.4928 0.0000 -4367.7904 -4279.6476 369451.9076 -4367.7904 -4279.6476 LINE MINIMIZER BRACKET: DX 0.000104256 0.00065653 DU -1.00985 43.0784 DUDX -20877.1 -388.833 133817 PRESSURE: 598 -4458.92 -120.306 -62.7522 -120.306 -4507.35 117.735 -62.7522 117.735 -4144.01 GPRESSURE: 598 -4370.8 -146.361 -63.6892 -123.34 -4403.88 71.9185 -73.6501 99.508 -4061.88 ENERGY: 598 2907.8048 4142.1624 5910.3691 16.2493 -102905.1864 2888.5125 0.0000 0.0000 0.0000 -87040.0882 0.0000 -87040.0882 -87040.0882 0.0000 -4370.0910 -4278.8540 369451.9076 -4370.0910 -4278.8540 LINE MINIMIZER BRACKET: DX 0.000104256 6.5653e-05 DU -1.00985 0.404574 DUDX -20877.1 -388.833 12594.5 PRESSURE: 599 -4457.19 -123.396 -61.7233 -123.396 -4504.4 117.642 -61.7233 117.642 -4142.47 GPRESSURE: 599 -4372.21 -147.543 -62.3475 -125.352 -4403.45 71.5766 -72.2961 99.0171 -4063.1 ENERGY: 599 2903.9938 4139.7207 5910.6191 16.2478 -102897.7832 2886.6952 0.0000 0.0000 0.0000 -87040.5066 0.0000 -87040.5066 -87040.5066 0.0000 -4368.0192 -4279.5867 369451.9076 -4368.0192 -4279.5867 LINE MINIMIZER BRACKET: DX 6.5653e-06 5.90877e-05 DU -0.0137875 0.418361 DUDX -388.833 906.325 12594.5 PRESSURE: 600 -4457.16 -123.449 -61.7102 -123.449 -4504.35 117.645 -61.7102 117.645 -4142.45 GPRESSURE: 600 -4372.24 -147.565 -62.3293 -125.388 -4403.44 71.5758 -72.2773 99.0137 -4063.12 TIMING: 600 CPU: 7.09792, 0.0109069/step Wall: 7.09792, 0.0109069/step, 0.0103009 hours remaining, 3665.773438 MB of memory 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 2903.9337 4139.6815 5910.6233 16.2478 -102897.6592 2886.6653 0.0000 0.0000 0.0000 -87040.5076 0.0000 -87040.5076 -87040.5076 0.0000 -4367.9872 -4279.5986 369451.9076 -4367.9872 -4279.5986 LINE MINIMIZER BRACKET: DX 5.57569e-06 9.89612e-07 DU -0.0148126 0.00102512 DUDX -388.833 711.007 906.325 PRESSURE: 601 -4457.14 -123.479 -61.6978 -123.479 -4504.32 117.646 -61.6978 117.646 -4142.43 GPRESSURE: 601 -4372.24 -147.577 -62.3137 -125.408 -4403.43 71.5745 -72.2617 99.0107 -4063.13 ENERGY: 601 2903.8980 4139.6581 5910.6259 16.2477 -102897.5818 2886.6476 0.0000 0.0000 0.0000 -87040.5045 0.0000 -87040.5045 -87040.5045 0.0000 -4367.9643 -4279.6019 369451.9076 -4367.9643 -4279.6019 LINE MINIMIZER BRACKET: DX 5.88594e-07 9.89612e-07 DU -0.00316176 0.00102512 DUDX 594.934 711.007 906.325 PRESSURE: 602 -4457.16 -123.449 -61.7102 -123.449 -4504.35 117.645 -61.7102 117.645 -4142.45 GPRESSURE: 602 -4372.24 -147.565 -62.3293 -125.388 -4403.44 71.5758 -72.2773 99.0137 -4063.12 ENERGY: 602 2903.9337 4139.6815 5910.6233 16.2478 -102897.6592 2886.6653 0.0000 0.0000 0.0000 -87040.5076 0.0000 -87040.5076 -87040.5076 0.0000 -4367.9872 -4279.5986 369451.9076 -4367.9872 -4279.5986 LINE MINIMIZER REDUCING GRADIENT FROM 158447 TO 158.447 PRESSURE: 603 -4414.01 -113.392 -59.6628 -113.392 -4470.87 109.363 -59.6628 109.363 -4156.11 GPRESSURE: 603 -4352.67 -142.041 -67.035 -114.787 -4397.46 76.5038 -75.1294 106.177 -4098.4 ENERGY: 603 2889.9001 4135.9165 5908.4608 16.2457 -102930.4535 2894.2437 0.0000 0.0000 0.0000 -87085.6867 0.0000 -87085.6867 -87085.6867 0.0000 -4346.9951 -4282.8429 369451.9076 -4346.9951 -4282.8429 PRESSURE: 604 -4383.5 -102.996 -57.3295 -102.996 -4450.25 101.557 -57.3295 101.557 -4184.66 GPRESSURE: 604 -4330.58 -136.888 -73.4212 -103.847 -4391.69 81.3769 -79.1891 113.946 -4134.65 ENERGY: 604 2896.4739 4140.1806 5906.6020 16.2721 -102963.8908 2904.3463 0.0000 0.0000 0.0000 -87100.0159 0.0000 -87100.0159 -87100.0159 0.0000 -4339.4689 -4285.6420 369451.9076 -4339.4689 -4285.6420 PRESSURE: 605 -4356.29 -79.9043 -55.2534 -79.9043 -4447.24 87.0653 -55.2534 87.0653 -4283.83 GPRESSURE: 605 -4269.87 -129.112 -97.2848 -78.7493 -4380.72 89.8021 -96.8596 132.479 -4205.48 ENERGY: 605 2970.6299 4171.8948 5903.7705 16.4103 -103032.4336 2934.7889 0.0000 0.0000 0.0000 -87034.9392 0.0000 -87034.9392 -87034.9392 0.0000 -4362.4527 -4285.3587 369451.9076 -4362.4527 -4285.3587 LINE MINIMIZER BRACKET: DX 0.000382213 0.000764427 DU -14.3292 65.0767 DUDX -77737.7 3076 168022 PRESSURE: 606 -4385.98 -104.065 -57.5634 -104.065 -4451.74 102.333 -57.5634 102.333 -4181.18 GPRESSURE: 606 -4332.92 -137.387 -72.6832 -104.973 -4392.26 80.913 -78.7063 113.15 -4131.05 ENERGY: 606 2894.8967 4139.3972 5906.7744 16.2681 -102960.5230 2903.2082 0.0000 0.0000 0.0000 -87099.9783 0.0000 -87099.9783 -87099.9783 0.0000 -4339.6322 -4285.4086 369451.9076 -4339.6322 -4285.4086 LINE MINIMIZER BRACKET: DX 3.82213e-05 0.000764427 DU -0.037515 65.0767 DUDX -5025.26 3076 168022 PRESSURE: 607 -4384.42 -103.418 -57.4253 -103.418 -4450.78 101.847 -57.4253 101.847 -4183.34 GPRESSURE: 607 -4331.48 -137.094 -73.146 -104.289 -4391.89 81.198 -79.0107 113.639 -4133.3 ENERGY: 607 2895.8521 4139.8744 5906.6670 16.2705 -102962.6145 2903.9113 0.0000 0.0000 0.0000 -87100.0391 0.0000 -87100.0391 -87100.0391 0.0000 -4339.5164 -4285.5554 369451.9076 -4339.5164 -4285.5554 LINE MINIMIZER BRACKET: DX 2.37336e-05 1.44878e-05 DU -0.0607863 0.0232713 DUDX -5025.26 4.43815 3076 LINE MINIMIZER REDUCING GRADIENT FROM 157120 TO 157.12 PRESSURE: 608 -4352.39 -109.779 -51.5198 -109.779 -4413.67 96.0446 -51.5198 96.0446 -4147.05 GPRESSURE: 608 -4321.65 -138.008 -73.7267 -106.333 -4386.81 82.1439 -73.2976 117.26 -4126.26 ENERGY: 608 2882.4254 4129.9416 5904.6218 16.1407 -102990.6439 2909.5538 0.0000 0.0000 0.0000 -87147.9606 0.0000 -87147.9606 -87147.9606 0.0000 -4304.3711 -4278.2364 369451.9076 -4304.3711 -4278.2364 PRESSURE: 609 -4334.01 -116.105 -46.2582 -116.105 -4389.43 90.7142 -46.2582 90.7142 -4124.01 GPRESSURE: 609 -4312.13 -139.156 -74.8714 -108.809 -4382.16 83.2769 -67.9416 120.936 -4119.83 ENERGY: 609 2882.2608 4127.1036 5903.0053 16.0525 -103019.5772 2917.0403 0.0000 0.0000 0.0000 -87174.1146 0.0000 -87174.1146 -87174.1146 0.0000 -4282.4821 -4271.3714 369451.9076 -4282.4821 -4271.3714 PRESSURE: 610 -4336.2 -127.874 -38.1335 -127.874 -4378.82 81.5414 -38.1335 81.5414 -4116.2 GPRESSURE: 610 -4292.76 -141.563 -78.6318 -114.425 -4372.34 85.9966 -58.2137 128.32 -4107.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2920.2827 4142.5600 5901.1091 16.0006 -103079.1577 2937.8758 0.0000 0.0000 0.0000 -87161.3295 0.0000 -87161.3295 -87161.3295 0.0000 -4277.0713 -4257.6681 369451.9076 -4277.0713 -4257.6681 LINE MINIMIZER BRACKET: DX 0.000377402 0.000754805 DU -26.1539 12.7851 DUDX -98116.8 -40336.2 74013.2 PRESSURE: 611 -4328.89 -120.337 -42.971 -120.337 -4379.85 87.2509 -42.971 87.2509 -4115.43 GPRESSURE: 611 -4305.35 -139.949 -75.9536 -110.642 -4378.77 84.1808 -64.3392 123.552 -4115.46 ENERGY: 611 2889.8759 4129.3324 5902.1331 16.0154 -103040.2560 2923.4610 0.0000 0.0000 0.0000 -87179.4382 0.0000 -87179.4382 -87179.4382 0.0000 -4274.7230 -4266.5242 369451.9076 -4274.7230 -4266.5242 LINE MINIMIZER BRACKET: DX 0.00026579 0.000489015 DU -5.32362 18.1087 DUDX -40336.2 -89.8148 74013.2 LINE MINIMIZER REDUCING GRADIENT FROM 197828 TO 197.828 PRESSURE: 612 -4335.49 -123.412 -57.6123 -123.412 -4379.79 93.7788 -57.6123 93.7788 -4071.81 GPRESSURE: 612 -4305.88 -134.795 -89.751 -112.516 -4381 86.8521 -71.3151 125.284 -4074.49 ENERGY: 612 2884.7619 4119.7134 5900.3368 15.8315 -103080.8349 2929.1983 0.0000 0.0000 0.0000 -87230.9931 0.0000 -87230.9931 -87230.9931 0.0000 -4262.3642 -4253.7910 369451.9076 -4262.3642 -4253.7910 PRESSURE: 613 -4356.77 -126.557 -73.0772 -126.557 -4396.02 100.821 -73.0772 100.821 -4044.3 GPRESSURE: 613 -4305.56 -130.022 -104.497 -114.432 -4383.72 89.8351 -78.8753 127.312 -4034.5 ENERGY: 613 2897.3691 4118.1895 5898.9051 15.6928 -103122.2378 2937.6976 0.0000 0.0000 0.0000 -87254.3836 0.0000 -87254.3836 -87254.3836 0.0000 -4265.6963 -4241.2604 369451.9076 -4265.6963 -4241.2604 PRESSURE: 614 -4443.89 -134.034 -106.154 -134.034 -4475.84 116.97 -106.154 116.97 -4038.22 GPRESSURE: 614 -4303.94 -122.167 -136.036 -119.454 -4388.98 97.3836 -95.4753 132.488 -3958.18 ENERGY: 614 2975.8877 4139.9395 5897.1351 15.5479 -103207.6146 2963.2373 0.0000 0.0000 0.0000 -87215.8671 0.0000 -87215.8671 -87215.8671 0.0000 -4319.3161 -4217.0324 369451.9076 -4319.3161 -4217.0324 LINE MINIMIZER BRACKET: DX 0.000331845 0.000663691 DU -23.3905 38.5166 DUDX -113195 -28090.5 144596 PRESSURE: 615 -4366.88 -127.719 -78.2974 -127.719 -4404.57 103.257 -78.2974 103.257 -4038.89 GPRESSURE: 615 -4305.33 -128.653 -109.492 -115.193 -4384.43 90.9105 -81.4631 128.059 -4021.77 ENERGY: 615 2905.3119 4119.4695 5898.5173 15.6572 -103135.8660 2941.0743 0.0000 0.0000 0.0000 -87255.8357 0.0000 -87255.8357 -87255.8357 0.0000 -4270.1132 -4237.1770 369451.9076 -4270.1132 -4237.1770 LINE MINIMIZER BRACKET: DX 0.000108235 0.000555456 DU -1.45206 39.9686 DUDX -28090.5 -184.259 144596 LINE MINIMIZER REDUCING GRADIENT FROM 181118 TO 181.118 PRESSURE: 616 -4383.45 -130.027 -85.209 -130.027 -4423.99 109.028 -85.209 109.028 -4074.82 GPRESSURE: 616 -4311.59 -126.112 -118.11 -117.336 -4390.71 93.2316 -86.3485 127.118 -4035.58 ENERGY: 616 2904.8216 4107.9030 5896.3139 15.6190 -103178.8252 2948.5483 0.0000 0.0000 0.0000 -87305.6194 0.0000 -87305.6194 -87305.6194 0.0000 -4294.0878 -4245.9599 369451.9076 -4294.0878 -4245.9599 PRESSURE: 617 -4414.15 -132.239 -92.4727 -132.239 -4458.38 115.626 -92.4727 115.626 -4124.5 GPRESSURE: 617 -4317.1 -123.928 -127.552 -119.489 -4397.32 96.1008 -91.7691 126.904 -4049.44 ENERGY: 617 2919.9613 4103.3727 5894.3623 15.5979 -103222.6502 2958.7993 0.0000 0.0000 0.0000 -87330.5568 0.0000 -87330.5568 -87330.5568 0.0000 -4332.3426 -4254.6209 369451.9076 -4332.3426 -4254.6209 PRESSURE: 618 -4517.57 -136.094 -107.144 -136.094 -4570.93 131.156 -107.144 131.156 -4265.81 GPRESSURE: 618 -4326.88 -120.082 -146.566 -123.64 -4410.42 103.517 -102.52 128.44 -4078.28 ENERGY: 618 2997.5190 4115.0976 5891.2972 15.6081 -103312.4125 2987.2944 0.0000 0.0000 0.0000 -87305.5961 0.0000 -87305.5961 -87305.5961 0.0000 -4451.4358 -4271.8602 369451.9076 -4451.4358 -4271.8602 LINE MINIMIZER BRACKET: DX 0.000344278 0.000688556 DU -24.9374 24.9607 DUDX -108439 -36154.9 108518 PRESSURE: 619 -4434.62 -133.255 -96.0957 -133.255 -4480.95 119.276 -96.0957 119.276 -4154.63 GPRESSURE: 619 -4319.54 -122.888 -132.311 -120.528 -4400.54 97.8 -94.4774 127.101 -4056.58 ENERGY: 619 2933.3988 4103.7214 5893.4894 15.5938 -103244.7723 2964.9193 0.0000 0.0000 0.0000 -87333.6496 0.0000 -87333.6496 -87333.6496 0.0000 -4356.7297 -4258.8856 369451.9076 -4356.7297 -4258.8856 LINE MINIMIZER BRACKET: DX 0.000171911 0.000516645 DU -3.09277 28.0535 DUDX -36154.9 -99.1118 108518 LINE MINIMIZER REDUCING GRADIENT FROM 154250 TO 154.25 PRESSURE: 620 -4428.41 -133.27 -86.0489 -133.27 -4474.78 113.056 -86.0489 113.056 -4177.95 GPRESSURE: 620 -4325.99 -125.257 -122.659 -124.899 -4398.8 94.0982 -84.3167 121.319 -4079.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2923.9927 4091.8386 5891.4793 15.6529 -103272.5041 2972.9346 0.0000 0.0000 0.0000 -87376.6060 0.0000 -87376.6060 -87376.6060 0.0000 -4360.3787 -4268.2311 369451.9076 -4360.3787 -4268.2311 PRESSURE: 621 -4433.73 -132.635 -77.333 -132.635 -4481.76 108.277 -77.333 108.277 -4215.71 GPRESSURE: 621 -4332.31 -127.53 -113.94 -129.103 -4397.49 90.7884 -74.8014 116.187 -4104.87 ENERGY: 621 2931.9911 4087.7550 5889.7262 15.7547 -103301.0596 2983.0668 0.0000 0.0000 0.0000 -87392.7659 0.0000 -87392.7659 -87392.7659 0.0000 -4377.0678 -4278.2205 369451.9076 -4377.0678 -4278.2205 PRESSURE: 622 -4476.69 -130.039 -64.6034 -130.039 -4534.61 102.898 -64.6034 102.898 -4333.4 GPRESSURE: 622 -4343.26 -132.377 -99.5061 -137.536 -4395.64 85.1073 -57.6778 107.679 -4158.16 ENERGY: 622 3001.7319 4102.6321 5886.9922 16.0906 -103359.6772 3010.2109 0.0000 0.0000 0.0000 -87342.0196 0.0000 -87342.0196 -87342.0196 0.0000 -4448.2299 -4299.0216 369451.9076 -4448.2299 -4299.0216 LINE MINIMIZER BRACKET: DX 0.000366097 0.000732194 DU -16.1599 50.7463 DUDX -80861.4 -6666.06 146170 PRESSURE: 623 -4436.04 -132.425 -75.7871 -132.425 -4484.65 107.49 -75.7871 107.49 -4224.95 GPRESSURE: 623 -4333.43 -127.961 -112.327 -129.913 -4397.19 90.1677 -72.9942 115.234 -4110 ENERGY: 623 2935.7113 4087.8666 5889.4066 15.7803 -103306.7827 2985.3530 0.0000 0.0000 0.0000 -87392.6650 0.0000 -87392.6650 -87392.6650 0.0000 -4381.8765 -4280.2060 369451.9076 -4381.8765 -4280.2060 LINE MINIMIZER BRACKET: DX 0.000366097 7.32194e-05 DU -16.1599 0.100862 DUDX -80861.4 -6666.06 8309.78 PRESSURE: 624 -4434.64 -132.542 -76.6884 -132.542 -4482.91 107.953 -76.6884 107.953 -4219.47 GPRESSURE: 624 -4332.78 -127.701 -113.271 -129.43 -4397.38 90.5384 -74.0527 115.798 -4106.99 ENERGY: 624 2933.4462 4087.7638 5889.5925 15.7651 -103303.4364 2984.0034 0.0000 0.0000 0.0000 -87392.8654 0.0000 -87392.8654 -87392.8654 0.0000 -4379.0071 -4279.0497 369451.9076 -4379.0071 -4279.0497 LINE MINIMIZER BRACKET: DX 3.034e-05 4.28794e-05 DU -0.0995102 0.200373 DUDX -6666.06 -466.403 8309.78 PRESSURE: 625 -4434.8 -132.539 -76.5948 -132.539 -4483.1 107.906 -76.5948 107.906 -4220.01 GPRESSURE: 625 -4332.87 -127.735 -113.173 -129.486 -4397.39 90.503 -73.9437 115.742 -4107.29 ENERGY: 625 2933.6617 4087.7693 5889.5737 15.7666 -103303.7902 2984.1370 0.0000 0.0000 0.0000 -87392.8818 0.0000 -87392.8818 -87392.8818 0.0000 -4379.3066 -4279.1854 369451.9076 -4379.3066 -4279.1854 LINE MINIMIZER BRACKET: DX 4.28794e-06 3.85915e-05 DU -0.0164494 0.216822 DUDX -466.403 410.511 8309.78 PRESSURE: 626 -4434.78 -132.539 -76.6028 -132.539 -4483.08 107.914 -76.6028 107.914 -4219.96 GPRESSURE: 626 -4332.86 -127.731 -113.181 -129.48 -4397.38 90.5093 -73.9534 115.75 -4107.26 ENERGY: 626 2933.6400 4087.7687 5889.5756 15.7665 -103303.7515 2984.1236 0.0000 0.0000 0.0000 -87392.8770 0.0000 -87392.8770 -87392.8770 0.0000 -4379.2730 -4279.1683 369451.9076 -4379.2730 -4279.1683 LINE MINIMIZER BRACKET: DX 4.28794e-07 3.85915e-05 DU -0.00481369 0.216822 DUDX 322.746 410.511 8309.78 PRESSURE: 627 -4434.8 -132.539 -76.5948 -132.539 -4483.1 107.906 -76.5948 107.906 -4220.01 GPRESSURE: 627 -4332.87 -127.735 -113.173 -129.486 -4397.39 90.503 -73.9437 115.742 -4107.29 ENERGY: 627 2933.6617 4087.7693 5889.5737 15.7666 -103303.7902 2984.1370 0.0000 0.0000 0.0000 -87392.8818 0.0000 -87392.8818 -87392.8818 0.0000 -4379.3066 -4279.1854 369451.9076 -4379.3066 -4279.1854 LINE MINIMIZER REDUCING GRADIENT FROM 159800 TO 159.8 PRESSURE: 628 -4407.56 -126.746 -81.3952 -126.746 -4461.81 105.16 -81.3952 105.16 -4175.51 GPRESSURE: 628 -4331.78 -124.218 -113.488 -127.618 -4396.18 91.2229 -74.3843 117.416 -4089.03 ENERGY: 628 2915.2138 4076.5725 5887.5959 15.8395 -103324.0929 2991.6711 0.0000 0.0000 0.0000 -87437.2000 0.0000 -87437.2000 -87437.2000 0.0000 -4348.2918 -4272.3288 369451.9076 -4348.2918 -4272.3288 PRESSURE: 629 -4392.23 -121.5 -86.7024 -121.5 -4453.18 103.345 -86.7024 103.345 -4144.88 GPRESSURE: 629 -4330.56 -120.82 -114.505 -125.778 -4394.83 91.712 -75.0258 119.11 -4070.82 ENERGY: 629 2910.5469 4073.2375 5885.8690 15.9593 -103345.2643 3001.5867 0.0000 0.0000 0.0000 -87458.0650 0.0000 -87458.0650 -87458.0650 0.0000 -4330.0973 -4265.4031 369451.9076 -4330.0973 -4265.4031 PRESSURE: 630 -4393.94 -112.222 -100.365 -112.222 -4473.06 102.774 -100.365 102.774 -4122.37 GPRESSURE: 630 -4325.29 -114.085 -120.321 -121.339 -4390.94 92.0231 -78.0557 123.415 -4031.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2943.3398 4089.5078 5883.1985 16.3346 -103389.1653 3030.2972 0.0000 0.0000 0.0000 -87426.4874 0.0000 -87426.4874 -87426.4874 0.0000 -4329.7896 -4249.1403 369451.9076 -4329.7896 -4249.1403 LINE MINIMIZER BRACKET: DX 0.000352125 0.000704251 DU -20.865 31.5776 DUDX -92763.1 -24963.8 116464 PRESSURE: 631 -4389.38 -119.644 -88.7754 -119.644 -4453.03 102.912 -88.7754 102.912 -4137.21 GPRESSURE: 631 -4329.86 -119.523 -115.088 -124.99 -4394.2 91.8011 -75.3266 119.727 -4064.22 ENERGY: 631 2912.2531 4073.9286 5885.3135 16.0133 -103352.9336 3005.7704 0.0000 0.0000 0.0000 -87459.6547 0.0000 -87459.6547 -87459.6547 0.0000 -4326.5407 -4262.7585 369451.9076 -4326.5407 -4262.7585 LINE MINIMIZER BRACKET: DX 0.000125933 0.000578318 DU -1.58972 33.1673 DUDX -24963.8 -400.801 116464 PRESSURE: 632 -4388.55 -118.826 -89.7398 -118.826 -4453.49 102.775 -89.7398 102.775 -4134.25 GPRESSURE: 632 -4329.52 -118.944 -115.376 -124.635 -4393.88 91.8508 -75.462 120.041 -4061.15 ENERGY: 632 2913.6373 4074.5747 5885.0695 16.0400 -103356.4815 3007.8144 0.0000 0.0000 0.0000 -87459.3457 0.0000 -87459.3457 -87459.3457 0.0000 -4325.4297 -4261.5171 369451.9076 -4325.4297 -4261.5171 LINE MINIMIZER BRACKET: DX 0.000125933 5.78318e-05 DU -1.58972 0.309012 DUDX -24963.8 -400.801 10955.1 PRESSURE: 633 -4389.28 -119.559 -88.8793 -119.559 -4453.06 102.898 -88.8793 102.898 -4136.9 GPRESSURE: 633 -4329.83 -119.463 -115.124 -124.953 -4394.16 91.8075 -75.349 119.759 -4063.91 ENERGY: 633 2912.3745 4073.9839 5885.2888 16.0159 -103353.2851 3005.9713 0.0000 0.0000 0.0000 -87459.6508 0.0000 -87459.6508 -87459.6508 0.0000 -4326.4121 -4262.6322 369451.9076 -4326.4121 -4262.6322 LINE MINIMIZER BRACKET: DX 0.000125933 5.78318e-06 DU -1.58972 0.00394173 DUDX -24963.8 -400.801 732.454 PRESSURE: 634 -4389.36 -119.629 -88.7911 -119.629 -4453.03 102.91 -88.7911 102.91 -4137.15 GPRESSURE: 634 -4329.86 -119.513 -115.092 -124.984 -4394.19 91.8027 -75.3278 119.733 -4064.16 ENERGY: 634 2912.2753 4073.9387 5885.3089 16.0137 -103352.9996 3005.8076 0.0000 0.0000 0.0000 -87459.6554 0.0000 -87459.6554 -87459.6554 0.0000 -4326.5176 -4262.7360 369451.9076 -4326.5176 -4262.7360 LINE MINIMIZER BRACKET: DX 1.07074e-06 4.71244e-06 DU -0.000685548 0.00462728 DUDX -400.801 -191.025 732.454 PRESSURE: 635 -4389.36 -119.627 -88.8012 -119.627 -4453.04 102.908 -88.8012 102.908 -4137.13 GPRESSURE: 635 -4329.86 -119.513 -115.096 -124.985 -4394.19 91.802 -75.3311 119.735 -4064.14 ENERGY: 635 2912.2851 4073.9432 5885.3069 16.0139 -103353.0311 3005.8239 0.0000 0.0000 0.0000 -87459.6581 0.0000 -87459.6581 -87459.6581 0.0000 -4326.5100 -4262.7288 369451.9076 -4326.5100 -4262.7288 LINE MINIMIZER BRACKET: DX 4.71244e-07 4.2412e-06 DU -0.00267512 0.0073024 DUDX -191.025 -98.7953 732.454 LINE MINIMIZER REDUCING GRADIENT FROM 130776 TO 130.776 PRESSURE: 636 -4385.79 -126.428 -98.5216 -126.428 -4453.08 105.806 -98.5216 105.806 -4113.78 GPRESSURE: 636 -4332.67 -119.842 -120.724 -125.388 -4403.41 98.8256 -79.9881 131.222 -4056.24 ENERGY: 636 2901.1405 4071.1805 5882.9958 16.0533 -103382.4851 3013.0994 0.0000 0.0000 0.0000 -87498.0156 0.0000 -87498.0156 -87498.0156 0.0000 -4317.5495 -4264.1091 369451.9076 -4317.5495 -4264.1091 PRESSURE: 637 -4393.14 -132.907 -109.025 -132.907 -4464.25 108.706 -109.025 108.706 -4100.87 GPRESSURE: 637 -4335.73 -120 -126.769 -125.599 -4413.03 106.043 -85.1835 143.043 -4049.27 ENERGY: 637 2905.4136 4074.9841 5880.9101 16.1105 -103412.4848 3022.2058 0.0000 0.0000 0.0000 -87512.8607 0.0000 -87512.8607 -87512.8607 0.0000 -4319.4185 -4266.0093 369451.9076 -4319.4185 -4266.0093 PRESSURE: 638 -4440.37 -144.624 -132.498 -144.624 -4519.19 114.561 -132.498 114.561 -4105 GPRESSURE: 638 -4342.36 -119.674 -140.043 -125.189 -4432.49 121.09 -97.6204 168.365 -4036.72 ENERGY: 638 2960.2009 4102.1617 5877.4716 16.2815 -103473.7534 3046.4466 0.0000 0.0000 0.0000 -87471.1910 0.0000 -87471.1910 -87471.1910 0.0000 -4354.8539 -4270.5194 369451.9076 -4354.8539 -4270.5194 LINE MINIMIZER BRACKET: DX 0.000383426 0.000766853 DU -14.8452 41.6697 DUDX -69305.8 -7722.62 116800 PRESSURE: 639 -4395.9 -134.132 -111.247 -134.132 -4467.83 109.251 -111.247 109.251 -4099.53 GPRESSURE: 639 -4336.34 -119.988 -128.05 -125.589 -4415.02 107.471 -86.317 145.427 -4047.98 ENERGY: 639 2908.1167 4076.5304 5880.5212 16.1241 -103418.5493 3024.2556 0.0000 0.0000 0.0000 -87513.0012 0.0000 -87513.0012 -87513.0012 0.0000 -4321.0844 -4266.4459 369451.9076 -4321.0844 -4266.4459 LINE MINIMIZER BRACKET: DX 7.66853e-05 0.000690168 DU -0.14052 41.8102 DUDX -7722.62 4627.93 116800 PRESSURE: 640 -4394.84 -133.683 -110.447 -133.683 -4466.51 109.064 -110.447 109.064 -4099.96 GPRESSURE: 640 -4336.1 -119.979 -127.59 -125.583 -4414.32 106.966 -85.9074 144.578 -4048.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2907.0777 4075.9465 5880.6594 16.1192 -103416.3749 3023.5124 0.0000 0.0000 0.0000 -87513.0597 0.0000 -87513.0597 -87513.0597 0.0000 -4320.4386 -4266.2879 369451.9076 -4320.4386 -4266.2879 LINE MINIMIZER BRACKET: DX 4.92182e-05 2.74671e-05 DU -0.198957 0.0584364 DUDX -7722.62 202.497 4627.93 PRESSURE: 641 -4394.66 -133.603 -110.301 -133.603 -4466.27 109.029 -110.301 109.029 -4100.05 GPRESSURE: 641 -4336.06 -119.978 -127.504 -125.581 -4414.18 106.875 -85.8312 144.426 -4048.52 ENERGY: 641 2906.8999 4075.8454 5880.6843 16.1183 -103415.9829 3023.3803 0.0000 0.0000 0.0000 -87513.0547 0.0000 -87513.0547 -87513.0547 0.0000 -4320.3260 -4266.2567 369451.9076 -4320.3260 -4266.2567 LINE MINIMIZER BRACKET: DX 4.92182e-06 2.74671e-05 DU -0.00496406 0.0584364 DUDX -590.265 202.497 4627.93 PRESSURE: 642 -4394.82 -133.678 -110.432 -133.678 -4466.49 109.064 -110.432 109.064 -4099.97 GPRESSURE: 642 -4336.1 -119.981 -127.581 -125.585 -4414.31 106.96 -85.9001 144.566 -4048.45 ENERGY: 642 2907.0598 4075.9364 5880.6619 16.1191 -103416.3367 3023.4992 0.0000 0.0000 0.0000 -87513.0604 0.0000 -87513.0604 -87513.0604 0.0000 -4320.4283 -4266.2862 369451.9076 -4320.4283 -4266.2862 LINE MINIMIZER BRACKET: DX 4.42964e-06 4.92182e-07 DU -0.00573097 0.000766916 DUDX -590.265 123.175 202.497 LINE MINIMIZER REDUCING GRADIENT FROM 150553 TO 150.553 PRESSURE: 643 -4414.45 -148.609 -106.862 -148.609 -4481.14 108.677 -106.862 108.677 -4129.53 GPRESSURE: 643 -4345.54 -127.996 -118.016 -132.687 -4422.03 108.637 -76.2102 151.382 -4073.65 ENERGY: 643 2903.4940 4079.6827 5878.0488 16.1101 -103461.9421 3030.7959 0.0000 0.0000 0.0000 -87553.8107 0.0000 -87553.8107 -87553.8107 0.0000 -4341.7076 -4280.4054 369451.9076 -4341.7076 -4280.4054 PRESSURE: 644 -4446.11 -162.725 -103.572 -162.725 -4508.33 108.303 -103.572 108.303 -4171 GPRESSURE: 644 -4355.12 -135.982 -108.645 -139.829 -4429.7 110.744 -66.5343 159.022 -4099.63 ENERGY: 644 2915.3878 4090.3698 5875.8489 16.1325 -103508.0494 3039.9215 0.0000 0.0000 0.0000 -87570.3890 0.0000 -87570.3890 -87570.3890 0.0000 -4375.1482 -4294.8193 369451.9076 -4375.1482 -4294.8193 PRESSURE: 645 -4545.13 -188.309 -97.5569 -188.309 -4601.47 106.013 -97.5569 106.013 -4289.35 GPRESSURE: 645 -4374.44 -151.575 -90.318 -154.085 -4445.82 115.141 -47.1311 175.627 -4153.02 ENERGY: 645 2987.6847 4132.4770 5872.6940 16.2730 -103601.8776 3063.8066 0.0000 0.0000 0.0000 -87528.9421 0.0000 -87528.9421 -87528.9421 0.0000 -4478.6502 -4324.4286 369451.9076 -4478.6502 -4324.4286 LINE MINIMIZER BRACKET: DX 0.000349596 0.000699192 DU -16.5783 41.4469 DUDX -82285.6 -12482.7 131887 PRESSURE: 646 -4453.89 -165.444 -102.957 -165.444 -4515.31 108.19 -102.957 108.19 -4180.6 GPRESSURE: 646 -4357.06 -137.573 -106.81 -141.253 -4431.26 111.186 -64.615 160.62 -4104.79 ENERGY: 646 2919.6675 4093.3394 5875.4590 16.1407 -103517.3043 3041.9683 0.0000 0.0000 0.0000 -87570.7293 0.0000 -87570.7293 -87570.7293 0.0000 -4383.2688 -4297.7033 369451.9076 -4383.2688 -4297.7033 LINE MINIMIZER BRACKET: DX 6.99192e-05 0.000629273 DU -0.340325 41.7872 DUDX -12482.7 1665.29 131887 PRESSURE: 647 -4452.87 -165.099 -103.041 -165.099 -4514.4 108.195 -103.041 108.195 -4179.36 GPRESSURE: 647 -4356.81 -137.369 -107.051 -141.071 -4431.06 111.12 -64.8655 160.404 -4104.13 ENERGY: 647 2919.0863 4092.9455 5875.5078 16.1396 -103516.1246 3041.7033 0.0000 0.0000 0.0000 -87570.7421 0.0000 -87570.7421 -87570.7421 0.0000 -4382.2078 -4297.3361 369451.9076 -4382.2078 -4297.3361 LINE MINIMIZER BRACKET: DX 6.10074e-05 8.91177e-06 DU -0.353119 0.0127944 DUDX -12482.7 -141.503 1665.29 LINE MINIMIZER REDUCING GRADIENT FROM 129970 TO 129.97 PRESSURE: 648 -4454.72 -162.596 -103.622 -162.596 -4518.89 115.421 -103.622 115.421 -4193.38 GPRESSURE: 648 -4359.99 -137.349 -101.353 -140.99 -4432.88 111.839 -61.5894 161.786 -4117.69 ENERGY: 648 2919.2885 4096.0651 5873.6732 16.0836 -103560.2887 3046.3019 0.0000 0.0000 0.0000 -87608.8764 0.0000 -87608.8764 -87608.8764 0.0000 -4388.9973 -4303.5194 369451.9076 -4388.9973 -4303.5194 PRESSURE: 649 -4467.22 -159.241 -103.554 -159.241 -4534.55 122.135 -103.554 122.135 -4216.8 GPRESSURE: 649 -4363.2 -137.356 -95.8725 -141.099 -4434.69 112.335 -58.1218 163.147 -4131.45 ENERGY: 649 2932.3670 4105.2791 5872.1911 16.0635 -103604.7255 3052.6312 0.0000 0.0000 0.0000 -87626.1936 0.0000 -87626.1936 -87626.1936 0.0000 -4406.1892 -4309.7807 369451.9076 -4406.1892 -4309.7807 PRESSURE: 650 -4525.2 -149.905 -101.58 -149.905 -4599.74 134.69 -101.58 134.69 -4293.63 GPRESSURE: 650 -4370.58 -137.129 -85.3315 -141.652 -4438.69 113.558 -50.8446 166.642 -4161.16 TIMING: 650 CPU: 7.64353, 0.0109122/step Wall: 7.64353, 0.0109122/step, 0.0101544 hours remaining, 3665.773438 MB of memory 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 2997.7810 4142.0102 5870.2500 16.1288 -103695.2854 3070.3080 0.0000 0.0000 0.0000 -87598.8074 0.0000 -87598.8074 -87598.8074 0.0000 -4472.8605 -4323.4782 369451.9076 -4472.8605 -4323.4782 LINE MINIMIZER BRACKET: DX 0.000372 0.000744001 DU -17.3172 27.3862 DUDX -74601.4 -18998.9 93200.9 PRESSURE: 651 -4473.92 -157.845 -103.382 -157.845 -4542.41 124.39 -103.382 124.39 -4227.04 GPRESSURE: 651 -4364.3 -137.294 -94.039 -141.112 -4435.29 112.548 -56.8997 163.703 -4136.3 ENERGY: 651 2939.7851 4109.8077 5871.7659 16.0648 -103619.9454 3055.1702 0.0000 0.0000 0.0000 -87627.3518 0.0000 -87627.3518 -87627.3518 0.0000 -4414.4566 -4311.9637 369451.9076 -4414.4566 -4311.9637 LINE MINIMIZER BRACKET: DX 0.000126641 0.00061736 DU -1.15812 28.5444 DUDX -18998.9 -1.62696 93200.9 LINE MINIMIZER REDUCING GRADIENT FROM 162867 TO 162.867 PRESSURE: 652 -4456.35 -146.225 -110.302 -146.225 -4534.31 136.086 -110.302 136.086 -4193.81 GPRESSURE: 652 -4364.43 -130.853 -98.0297 -135.092 -4440.28 117.445 -66.3739 163.216 -4117.58 ENERGY: 652 2931.6776 4110.9442 5870.1650 15.9715 -103658.9050 3060.2692 0.0000 0.0000 0.0000 -87669.8774 0.0000 -87669.8774 -87669.8774 0.0000 -4394.8252 -4307.4287 369451.9076 -4394.8252 -4307.4287 PRESSURE: 653 -4451.12 -134.163 -117.639 -134.163 -4538.99 148.648 -117.639 148.648 -4172.99 GPRESSURE: 653 -4364.24 -124.232 -102.346 -129.021 -4445.24 122.789 -76.1234 163.227 -4099.11 ENERGY: 653 2937.0369 4118.2135 5868.8269 15.9091 -103698.2796 3067.5214 0.0000 0.0000 0.0000 -87690.7719 0.0000 -87690.7719 -87690.7719 0.0000 -4387.7014 -4302.8622 369451.9076 -4387.7014 -4302.8622 PRESSURE: 654 -4478.74 -109.144 -132.885 -109.144 -4586.74 176.199 -132.885 176.199 -4169.37 GPRESSURE: 654 -4363.65 -110.364 -111.183 -116.892 -4455.57 134.453 -95.7596 164.202 -4063.18 ENERGY: 654 2988.5238 4150.7234 5866.9319 15.8775 -103778.7935 3088.3733 0.0000 0.0000 0.0000 -87668.3636 0.0000 -87668.3636 -87668.3636 0.0000 -4411.6183 -4294.1334 369451.9076 -4411.6183 -4294.1334 LINE MINIMIZER BRACKET: DX 0.000326426 0.000652852 DU -20.8946 22.4083 DUDX -96821.8 -31076 100350 PRESSURE: 655 -4453.21 -128.374 -121.242 -128.374 -4545.87 154.867 -121.242 154.867 -4167.36 GPRESSURE: 655 -4364.25 -121.08 -104.474 -126.202 -4447.81 125.422 -80.8228 163.319 -4090.29 ENERGY: 655 2944.3225 4123.7908 5868.2828 15.8903 -103717.2318 3071.7090 0.0000 0.0000 0.0000 -87693.2364 0.0000 -87693.2364 -87693.2364 0.0000 -4388.8125 -4300.7841 369451.9076 -4388.8125 -4300.7841 LINE MINIMIZER BRACKET: DX 0.000155108 0.000497744 DU -2.46445 24.8728 DUDX -31076 123.248 100350 LINE MINIMIZER REDUCING GRADIENT FROM 178689 TO 178.689 PRESSURE: 656 -4426.87 -129.93 -112.832 -129.93 -4518.18 152.379 -112.832 152.379 -4128.88 GPRESSURE: 656 -4366.01 -119.398 -99.8141 -123.691 -4448.31 125.315 -81.5902 153.986 -4069.16 ENERGY: 656 2926.4136 4121.0689 5866.3354 15.7927 -103746.9991 3079.4230 0.0000 0.0000 0.0000 -87737.9655 0.0000 -87737.9655 -87737.9655 0.0000 -4357.9766 -4294.4940 369451.9076 -4357.9766 -4294.4940 PRESSURE: 657 -4413.46 -131.465 -104.148 -131.465 -4504.25 150.066 -104.148 150.066 -4105.15 GPRESSURE: 657 -4367.41 -117.443 -94.719 -121.054 -4448.25 125.089 -82.0132 144.494 -4048.91 ENERGY: 657 2921.5343 4124.8740 5864.5868 15.7184 -103777.3354 3089.3938 0.0000 0.0000 0.0000 -87761.2281 0.0000 -87761.2281 -87761.2281 0.0000 -4340.9529 -4288.1873 369451.9076 -4340.9529 -4288.1873 PRESSURE: 658 -4425.65 -134.523 -85.0847 -134.523 -4517.6 146.7 -85.0847 146.7 -4101.61 GPRESSURE: 658 -4369.28 -112.769 -82.786 -115.384 -4446.57 124.365 -81.3038 125.089 -4010.33 ENERGY: 658 2950.5815 4152.6960 5861.6975 15.6391 -103839.7654 3116.2154 0.0000 0.0000 0.0000 -87742.9358 0.0000 -87742.9358 -87742.9358 0.0000 -4348.2880 -4275.3906 369451.9076 -4348.2880 -4275.3906 LINE MINIMIZER BRACKET: DX 0.000309946 0.000619893 DU -23.2626 18.2923 DUDX -109542 -40329.3 99887.6 PRESSURE: 659 -4411.67 -132.373 -98.9204 -132.373 -4502.49 148.87 -98.9204 148.87 -4098.08 GPRESSURE: 659 -4368.11 -116.224 -91.53 -119.501 -4447.99 124.898 -82.0573 138.924 -4037.5 ENERGY: 659 2924.6079 4130.1091 5863.6685 15.6861 -103795.1186 3096.1859 0.0000 0.0000 0.0000 -87764.8611 0.0000 -87764.8611 -87764.8611 0.0000 -4337.4118 -4284.5311 369451.9076 -4337.4118 -4284.5311 LINE MINIMIZER BRACKET: DX 0.000178984 0.000440908 DU -3.63302 21.9253 DUDX -40329.3 -169.77 99887.6 LINE MINIMIZER REDUCING GRADIENT FROM 154321 TO 154.321 PRESSURE: 660 -4385.84 -139.535 -82.4571 -139.535 -4466.29 136.627 -82.4571 136.627 -4079.59 GPRESSURE: 660 -4365.62 -115.525 -82.7297 -117.758 -4439.12 121.24 -74.0198 129.257 -4037.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2907.9722 4124.6914 5861.6354 15.6653 -103818.0153 3104.9428 0.0000 0.0000 0.0000 -87803.1082 0.0000 -87803.1082 -87803.1082 0.0000 -4310.5756 -4280.5887 369451.9076 -4310.5756 -4280.5887 PRESSURE: 661 -4372.91 -146.429 -66.7404 -146.429 -4443.56 124.652 -66.7404 124.652 -4074.08 GPRESSURE: 661 -4363.79 -114.52 -73.7035 -115.91 -4430.37 117.846 -65.8851 119.735 -4038.17 ENERGY: 661 2908.1212 4125.9897 5859.8454 15.6845 -103841.6163 3115.5476 0.0000 0.0000 0.0000 -87816.4278 0.0000 -87816.4278 -87816.4278 0.0000 -4296.8489 -4277.4466 369451.9076 -4296.8489 -4277.4466 PRESSURE: 662 -4384.43 -158.771 -37.4362 -158.771 -4437.22 102.217 -37.4362 102.217 -4101.37 GPRESSURE: 662 -4360.76 -111.231 -55.5052 -111.384 -4412.64 112.234 -49.8116 101.39 -4044.34 ENERGY: 662 2957.2185 4149.5862 5857.0276 15.8420 -103890.1728 3142.5032 0.0000 0.0000 0.0000 -87767.9953 0.0000 -87767.9953 -87767.9953 0.0000 -4307.6719 -4272.5798 369451.9076 -4307.6719 -4272.5798 LINE MINIMIZER BRACKET: DX 0.000330173 0.000660346 DU -13.3197 48.4326 DUDX -77909.5 -2128.66 148986 PRESSURE: 663 -4371.74 -147.751 -63.6673 -147.751 -4440.54 122.309 -63.6673 122.309 -4074.47 GPRESSURE: 663 -4363.38 -114.263 -71.8621 -115.502 -4428.57 117.214 -64.2376 117.858 -4038.52 ENERGY: 663 2910.1254 4127.0755 5859.5173 15.6931 -103846.3367 3117.8941 0.0000 0.0000 0.0000 -87816.0312 0.0000 -87816.0312 -87816.0312 0.0000 -4295.5833 -4276.8215 369451.9076 -4295.5833 -4276.8215 LINE MINIMIZER BRACKET: DX 0.000330173 6.60346e-05 DU -13.3197 0.396671 DUDX -77909.5 -2128.66 12984.6 PRESSURE: 664 -4372.73 -146.619 -66.3456 -146.619 -4443.12 124.344 -66.3456 124.344 -4074.1 GPRESSURE: 664 -4363.74 -114.505 -73.4733 -115.873 -4430.12 117.763 -65.6768 119.488 -4038.21 ENERGY: 664 2908.3463 4126.1160 5859.8019 15.6855 -103842.2296 3115.8502 0.0000 0.0000 0.0000 -87816.4297 0.0000 -87816.4297 -87816.4297 0.0000 -4296.6510 -4277.3600 369451.9076 -4296.6510 -4277.3600 LINE MINIMIZER BRACKET: DX 8.6388e-06 5.73958e-05 DU -0.0018744 0.398546 DUDX -2128.66 -150.936 12984.6 LINE MINIMIZER REDUCING GRADIENT FROM 126747 TO 126.747 PRESSURE: 665 -4354 -142.088 -68.1145 -142.088 -4424.62 127.591 -68.1145 127.591 -4053.67 GPRESSURE: 665 -4358.1 -110.591 -76.7943 -112.405 -4429.35 123.423 -67.5953 124.371 -4033.33 ENERGY: 665 2904.2445 4112.8297 5858.0676 15.7088 -103865.1100 3122.4978 0.0000 0.0000 0.0000 -87851.7616 0.0000 -87851.7616 -87851.7616 0.0000 -4277.4295 -4273.5940 369451.9076 -4277.4295 -4273.5940 PRESSURE: 666 -4344.91 -137.85 -70.5314 -137.85 -4416.64 130.96 -70.5314 130.96 -4044.92 GPRESSURE: 666 -4352.5 -106.623 -80.0501 -108.823 -4428.47 128.965 -69.5402 129.037 -4029.49 ENERGY: 666 2913.1826 4104.8447 5856.6318 15.7780 -103888.4362 3130.6336 0.0000 0.0000 0.0000 -87867.3655 0.0000 -87867.3655 -87867.3655 0.0000 -4268.8260 -4270.1502 369451.9076 -4268.8260 -4270.1502 PRESSURE: 667 -4355.2 -130.004 -76.0546 -130.004 -4431.46 138.535 -76.0546 138.535 -4062.02 GPRESSURE: 667 -4340.98 -98.6995 -85.7111 -101.386 -4425.94 140.022 -72.7412 138.167 -4024.4 ENERGY: 667 2968.3024 4105.3578 5854.6619 16.0513 -103936.1230 3151.5417 0.0000 0.0000 0.0000 -87840.2079 0.0000 -87840.2079 -87840.2079 0.0000 -4282.8938 -4263.7737 369451.9076 -4282.8938 -4263.7737 LINE MINIMIZER BRACKET: DX 0.000357446 0.000714892 DU -15.604 27.1576 DUDX -70974 -16174.7 91504.6 PRESSURE: 668 -4344.01 -136.677 -71.3314 -136.677 -4416.24 132.051 -71.3314 132.051 -4044.5 GPRESSURE: 668 -4350.77 -105.474 -80.9887 -107.783 -4428.13 130.645 -70.0954 130.447 -4028.46 ENERGY: 668 2918.3056 4103.5094 5856.2613 15.8075 -103895.4349 3133.3574 0.0000 0.0000 0.0000 -87868.1938 0.0000 -87868.1938 -87868.1938 0.0000 -4268.2501 -4269.1226 369451.9076 -4268.2501 -4269.1226 LINE MINIMIZER BRACKET: DX 0.000106744 0.000608148 DU -0.828224 27.9858 DUDX -16174.7 35.9849 91504.6 LINE MINIMIZER REDUCING GRADIENT FROM 138847 TO 138.847 PRESSURE: 669 -4349.51 -129.064 -71.2801 -129.064 -4429.78 141.039 -71.2801 141.039 -4037.87 GPRESSURE: 669 -4349.79 -108.245 -80.075 -110.911 -4435.06 135.58 -70.2554 136.393 -4011.8 ENERGY: 669 2919.4332 4088.9718 5854.9719 15.8259 -103925.4758 3140.0848 0.0000 0.0000 0.0000 -87906.1883 0.0000 -87906.1883 -87906.1883 0.0000 -4272.3864 -4265.5476 369451.9076 -4272.3864 -4265.5476 PRESSURE: 670 -4366.16 -120.778 -71.0991 -120.778 -4454 150.006 -71.0991 150.006 -4042.09 GPRESSURE: 670 -4348.98 -110.538 -79.4085 -113.527 -4441.73 140.488 -70.6258 142.403 -3995.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2929.5122 4080.9431 5854.0286 15.8710 -103956.0242 3148.3872 0.0000 0.0000 0.0000 -87927.2820 0.0000 -87927.2820 -87927.2820 0.0000 -4287.4172 -4262.2117 369451.9076 -4287.4172 -4262.2117 PRESSURE: 671 -4433.25 -101.628 -69.459 -101.628 -4534.05 167.785 -69.459 167.785 -4082.54 GPRESSURE: 671 -4348.21 -113.53 -78.264 -117.027 -4454.2 150.407 -71.4787 154.659 -3965.64 ENERGY: 671 2976.7520 4084.4442 5853.1100 16.0426 -104018.5865 3169.9060 0.0000 0.0000 0.0000 -87918.3318 0.0000 -87918.3318 -87918.3318 0.0000 -4349.9466 -4256.0141 369451.9076 -4349.9466 -4256.0141 LINE MINIMIZER BRACKET: DX 0.00033489 0.000669781 DU -21.0938 8.95025 DUDX -88286.9 -37649.1 64911.3 PRESSURE: 672 -4385.73 -114.118 -70.7009 -114.118 -4478.68 156.549 -70.7009 156.549 -4052.03 GPRESSURE: 672 -4348.62 -111.875 -78.9455 -115.073 -4446.49 144.076 -70.903 146.824 -3984.54 ENERGY: 672 2942.7019 4079.2059 5853.5445 15.9216 -103978.9016 3155.5507 0.0000 0.0000 0.0000 -87931.9769 0.0000 -87931.9769 -87931.9769 0.0000 -4305.4807 -4259.8824 369451.9076 -4305.4807 -4259.8824 LINE MINIMIZER BRACKET: DX 0.000247164 0.000422617 DU -4.69489 13.6451 DUDX -37649.1 -69.8335 64911.3 LINE MINIMIZER REDUCING GRADIENT FROM 148820 TO 148.82 PRESSURE: 673 -4401.17 -108.468 -56.8919 -108.468 -4498.2 146.367 -56.8919 146.367 -4069.69 GPRESSURE: 673 -4347.42 -117.034 -69.5863 -118.846 -4442.45 135.029 -65.4071 136.642 -3983.44 ENERGY: 673 2938.1331 4070.9153 5852.8924 15.8204 -104009.8644 3163.4526 0.0000 0.0000 0.0000 -87968.6506 0.0000 -87968.6506 -87968.6506 0.0000 -4323.0225 -4257.7732 369451.9076 -4323.0225 -4257.7732 PRESSURE: 674 -4428.71 -101.753 -43.1522 -101.753 -4529.31 136.387 -43.1522 136.387 -4099.19 GPRESSURE: 674 -4346.4 -121.792 -60.6156 -122.312 -4438.6 126.658 -60.2029 127.062 -3983.65 ENERGY: 674 2948.5112 4068.3890 5852.5218 15.7384 -104041.3484 3173.0712 0.0000 0.0000 0.0000 -87983.1168 0.0000 -87983.1168 -87983.1168 0.0000 -4352.4061 -4256.2165 369451.9076 -4352.4061 -4256.2165 PRESSURE: 675 -4520.39 -84.3641 -15.0401 -84.3641 -4625.67 116.16 -15.0401 116.16 -4194.16 GPRESSURE: 675 -4344.93 -129.535 -43.2422 -127.681 -4430.86 111.162 -50.1591 108.963 -3988.13 ENERGY: 675 3015.8869 4080.0346 5852.5459 15.6317 -104106.0120 3197.6966 0.0000 0.0000 0.0000 -87944.2163 0.0000 -87944.2163 -87944.2163 0.0000 -4446.7397 -4254.6427 369451.9076 -4446.7397 -4254.6427 LINE MINIMIZER BRACKET: DX 0.000320443 0.000640885 DU -14.4662 38.9005 DUDX -79950.9 -10115.8 132837 PRESSURE: 676 -4435.69 -100.188 -40.3422 -100.188 -4536.9 134.369 -40.3422 134.369 -4106.51 GPRESSURE: 676 -4346.23 -122.607 -58.8073 -122.878 -4437.81 125.018 -59.1374 125.175 -3983.84 ENERGY: 676 2952.4194 4068.5618 5852.4797 15.7243 -104047.7052 3175.2057 0.0000 0.0000 0.0000 -87983.3143 0.0000 -87983.3143 -87983.3143 0.0000 -4359.6991 -4255.9611 369451.9076 -4359.6991 -4255.9611 LINE MINIMIZER BRACKET: DX 6.40885e-05 0.000576797 DU -0.197488 39.098 DUDX -10115.8 3976.1 132837 PRESSURE: 677 -4433.62 -100.629 -41.1228 -100.629 -4534.7 134.968 -41.1228 134.968 -4104.38 GPRESSURE: 677 -4346.22 -122.374 -59.3036 -122.714 -4438.01 125.51 -59.4233 125.735 -3983.76 ENERGY: 677 2951.2560 4068.4905 5852.4905 15.7282 -104045.8824 3174.5973 0.0000 0.0000 0.0000 -87983.3200 0.0000 -87983.3200 -87983.3200 0.0000 -4357.5655 -4255.9988 369451.9076 -4357.5655 -4255.9988 LINE MINIMIZER BRACKET: DX 4.60355e-05 1.80531e-05 DU -0.203215 0.00572703 DUDX -10115.8 2.49494 3976.1 LINE MINIMIZER REDUCING GRADIENT FROM 124881 TO 124.881 PRESSURE: 678 -4424.26 -95.4337 -37.7279 -95.4337 -4530.77 122.913 -37.7279 122.913 -4097.99 GPRESSURE: 678 -4343.27 -118.01 -61.0092 -116.653 -4430.54 118.878 -64.2746 116.797 -3991.04 ENERGY: 678 2943.6770 4058.2057 5852.0039 15.6048 -104067.4477 3180.5510 0.0000 0.0000 0.0000 -88017.4054 0.0000 -88017.4054 -88017.4054 0.0000 -4351.0047 -4254.9494 369451.9076 -4351.0047 -4254.9494 PRESSURE: 679 -4425.33 -89.3182 -34.0594 -89.3182 -4536.28 110.342 -34.0594 110.342 -4101.67 GPRESSURE: 679 -4340.34 -113.454 -62.6527 -110.544 -4422.94 112.078 -69.0283 107.687 -3998.99 ENERGY: 679 2948.4455 4052.6245 5851.7151 15.5344 -104089.4855 3187.9690 0.0000 0.0000 0.0000 -88033.1970 0.0000 -88033.1970 -88033.1970 0.0000 -4354.4249 -4254.0889 369451.9076 -4354.4249 -4254.0889 PRESSURE: 680 -4459.19 -74.341 -25.7496 -74.341 -4574.35 84.0573 -25.7496 84.0573 -4138.48 GPRESSURE: 680 -4334.67 -103.864 -65.7678 -98.2543 -4406.12 98.2494 -78.1847 89.2731 -4016.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2995.8081 4055.3648 5851.7132 15.5475 -104134.6080 3207.4302 0.0000 0.0000 0.0000 -88008.7442 0.0000 -88008.7442 -88008.7442 0.0000 -4390.6734 -4252.2998 369451.9076 -4390.6734 -4252.2998 LINE MINIMIZER BRACKET: DX 0.000345314 0.000690627 DU -15.7916 24.4528 DUDX -71992.9 -18603.9 89998.3 PRESSURE: 681 -4428.2 -86.9833 -32.6976 -86.9833 -4540.28 105.95 -32.6976 105.95 -4105.16 GPRESSURE: 681 -4339.4 -111.832 -63.1815 -108.41 -4420.21 109.748 -70.6083 104.565 -4001.77 ENERGY: 681 2952.9814 4051.7818 5851.6606 15.5222 -104097.1609 3190.8728 0.0000 0.0000 0.0000 -88034.3423 0.0000 -88034.3423 -88034.3423 0.0000 -4357.8820 -4253.7961 369451.9076 -4357.8820 -4253.7961 LINE MINIMIZER BRACKET: DX 0.000118943 0.000571684 DU -1.14525 25.598 DUDX -18603.9 -81.9647 89998.3 LINE MINIMIZER REDUCING GRADIENT FROM 121918 TO 121.918 PRESSURE: 682 -4420.47 -86.7494 -37.9461 -86.7494 -4527.24 106.38 -37.9461 106.38 -4063.91 GPRESSURE: 682 -4346.97 -105.665 -66.9529 -102.575 -4422.31 110.479 -74.3735 106.302 -3987.7 ENERGY: 682 2944.2152 4044.4267 5850.9499 15.4679 -104118.0236 3195.7877 0.0000 0.0000 0.0000 -88067.1762 0.0000 -88067.1762 -88067.1762 0.0000 -4337.2091 -4252.3277 369451.9076 -4337.2091 -4252.3277 PRESSURE: 683 -4423.03 -85.625 -43.2107 -85.625 -4523.46 107.148 -43.2107 107.148 -4032.14 GPRESSURE: 683 -4354.32 -99.1699 -70.6814 -96.5547 -4424.58 111.628 -78.0775 108.406 -3974.45 ENERGY: 683 2946.6266 4042.6764 5850.4415 15.4627 -104139.2494 3202.2130 0.0000 0.0000 0.0000 -88081.8292 0.0000 -88081.8292 -88081.8292 0.0000 -4326.2114 -4251.1168 369451.9076 -4326.2114 -4251.1168 PRESSURE: 684 -4459.53 -80.5451 -53.9411 -80.5451 -4543.2 109.358 -53.9411 109.358 -3996.62 GPRESSURE: 684 -4368.6 -85.1711 -78.2907 -83.9533 -4429.06 114.709 -85.597 113.285 -3950.12 ENERGY: 684 2985.7992 4055.7305 5850.0109 15.6043 -104182.8244 3219.8553 0.0000 0.0000 0.0000 -88055.8242 0.0000 -88055.8242 -88055.8242 0.0000 -4333.1145 -4249.2605 369451.9076 -4333.1145 -4249.2605 LINE MINIMIZER BRACKET: DX 0.000343093 0.000686187 DU -14.6531 26.005 DUDX -69273.8 -16129.4 92090.3 PRESSURE: 685 -4425.8 -85.1601 -44.7758 -85.1601 -4524.12 107.435 -44.7758 107.435 -4024.43 GPRESSURE: 685 -4356.47 -97.2152 -71.7823 -94.7717 -4425.29 112.04 -79.1631 109.094 -3970.6 ENERGY: 685 2949.5408 4043.2318 5850.3282 15.4708 -104145.6449 3204.4326 0.0000 0.0000 0.0000 -88082.6406 0.0000 -88082.6406 -88082.6406 0.0000 -4324.7859 -4250.7860 369451.9076 -4324.7859 -4250.7860 LINE MINIMIZER BRACKET: DX 0.000102428 0.000583759 DU -0.811347 26.8164 DUDX -16129.4 -152.49 92090.3 PRESSURE: 686 -4427.85 -84.8382 -45.7121 -84.8382 -4524.9 107.579 -45.7121 107.579 -4020.49 GPRESSURE: 686 -4357.74 -96.072 -72.4534 -93.7266 -4425.72 112.254 -79.829 109.468 -3968.51 ENERGY: 686 2951.6572 4043.7688 5850.2714 15.4775 -104149.3556 3205.7610 0.0000 0.0000 0.0000 -88082.4196 0.0000 -88082.4196 -88082.4196 0.0000 -4324.4108 -4250.6586 369451.9076 -4324.4108 -4250.6586 LINE MINIMIZER BRACKET: DX 0.000102428 5.83759e-05 DU -0.811347 0.220941 DUDX -16129.4 -152.49 8979.14 PRESSURE: 687 -4425.99 -85.1304 -44.8707 -85.1304 -4524.2 107.455 -44.8707 107.455 -4024.03 GPRESSURE: 687 -4356.6 -97.1022 -71.8519 -94.6684 -4425.34 112.068 -79.231 109.137 -3970.39 ENERGY: 687 2949.7375 4043.2783 5850.3223 15.4714 -104146.0200 3204.5634 0.0000 0.0000 0.0000 -88082.6471 0.0000 -88082.6471 -88082.6471 0.0000 -4324.7406 -4250.7774 369451.9076 -4324.7406 -4250.7774 LINE MINIMIZER BRACKET: DX 5.83759e-06 5.25383e-05 DU -0.00648359 0.227424 DUDX -152.49 759.808 8979.14 PRESSURE: 688 -4425.95 -85.1356 -44.8537 -85.1356 -4524.2 107.442 -44.8537 107.442 -4024.1 GPRESSURE: 688 -4356.57 -97.124 -71.8401 -94.6884 -4425.34 112.053 -79.2195 109.119 -3970.43 ENERGY: 688 2949.6973 4043.2688 5850.3235 15.4713 -104145.9445 3204.5368 0.0000 0.0000 0.0000 -88082.6469 0.0000 -88082.6469 -88082.6469 0.0000 -4324.7504 -4250.7800 369451.9076 -4324.7504 -4250.7800 LINE MINIMIZER BRACKET: DX 1.18565e-06 5.25383e-05 DU -0.00017493 0.227424 DUDX 574.478 759.808 8979.14 PRESSURE: 689 -4425.99 -85.1304 -44.8707 -85.1304 -4524.2 107.455 -44.8707 107.455 -4024.03 GPRESSURE: 689 -4356.6 -97.1022 -71.8519 -94.6683 -4425.34 112.068 -79.231 109.137 -3970.39 ENERGY: 689 2949.7375 4043.2783 5850.3223 15.4714 -104146.0200 3204.5634 0.0000 0.0000 0.0000 -88082.6471 0.0000 -88082.6471 -88082.6471 0.0000 -4324.7406 -4250.7773 369451.9076 -4324.7406 -4250.7773 LINE MINIMIZER REDUCING GRADIENT FROM 138299 TO 138.299 PRESSURE: 690 -4436.8 -90.7746 -43.309 -90.7746 -4515.26 106.772 -43.309 106.772 -4002.87 GPRESSURE: 690 -4369.87 -97.8101 -63.9957 -96.1003 -4428.15 107.89 -70.659 108.627 -3955.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2941.4347 4043.7451 5849.1587 15.4353 -104177.6799 3210.5438 0.0000 0.0000 0.0000 -88117.3622 0.0000 -88117.3622 -88117.3622 0.0000 -4318.3113 -4251.1732 369451.9076 -4318.3113 -4251.1732 PRESSURE: 691 -4458.66 -96.0935 -42.1112 -96.0935 -4517.14 106.342 -42.1112 106.342 -3992.48 GPRESSURE: 691 -4382.85 -98.379 -56.0522 -97.406 -4431.06 103.79 -61.9754 108.146 -3941.14 ENERGY: 691 2944.2084 4049.6833 5848.2069 15.4165 -104209.9021 3218.3311 0.0000 0.0000 0.0000 -88134.0560 0.0000 -88134.0560 -88134.0560 0.0000 -4322.7594 -4251.6861 369451.9076 -4322.7594 -4251.6861 PRESSURE: 692 -4536.18 -105.945 -40.276 -105.945 -4551.36 106.435 -40.276 106.435 -4003.63 GPRESSURE: 692 -4408.38 -99.3971 -39.4625 -100.009 -4435.13 95.981 -43.8812 107.415 -3913.75 ENERGY: 692 2983.3738 4077.8525 5846.9212 15.4317 -104275.6842 3239.5942 0.0000 0.0000 0.0000 -88112.5108 0.0000 -88112.5108 -88112.5108 0.0000 -4363.7228 -4252.4202 369451.9076 -4363.7228 -4252.4202 LINE MINIMIZER BRACKET: DX 0.000316993 0.000633985 DU -16.6937 21.5452 DUDX -81266.2 -23934 92171.2 PRESSURE: 693 -4470.97 -98.2725 -41.6338 -98.2725 -4520.92 106.303 -41.6338 106.303 -3991.37 GPRESSURE: 693 -4388.16 -98.6585 -52.6552 -97.9959 -4432.14 102.183 -58.2755 108.013 -3935.42 ENERGY: 693 2948.6071 4053.7299 5847.8745 15.4138 -104223.3735 3222.0910 0.0000 0.0000 0.0000 -88135.6572 0.0000 -88135.6572 -88135.6572 0.0000 -4327.7535 -4251.9046 369451.9076 -4327.7535 -4251.9046 LINE MINIMIZER BRACKET: DX 0.000130994 0.000502991 DU -1.60122 23.1464 DUDX -23934 -121.634 92171.2 LINE MINIMIZER REDUCING GRADIENT FROM 135907 TO 135.907 PRESSURE: 694 -4481.25 -98.7607 -41.6921 -98.7607 -4521.06 100.27 -41.6921 100.27 -4010.38 GPRESSURE: 694 -4392.12 -100.035 -49.6241 -98.4499 -4431.07 94.8982 -57.9984 103.817 -3942.85 ENERGY: 694 2945.8761 4056.4022 5846.3988 15.3228 -104263.5888 3228.9617 0.0000 0.0000 0.0000 -88170.6271 0.0000 -88170.6271 -88170.6271 0.0000 -4337.5637 -4255.3465 369451.9076 -4337.5637 -4255.3465 PRESSURE: 695 -4502.19 -98.5429 -41.8733 -98.5429 -4531.71 94.354 -41.8733 94.354 -4039.68 GPRESSURE: 695 -4396.32 -101.158 -46.3605 -98.5789 -4429.69 87.7299 -57.4823 99.7167 -3950.77 ENERGY: 695 2953.2050 4063.9324 5845.1703 15.2507 -104304.3190 3237.5573 0.0000 0.0000 0.0000 -88189.2033 0.0000 -88189.2033 -88189.2033 0.0000 -4357.8601 -4258.9277 369451.9076 -4357.8601 -4258.9277 PRESSURE: 696 -4575.11 -96.5474 -42.992 -96.5474 -4584.17 82.86 -42.992 82.86 -4129.34 GPRESSURE: 696 -4404.4 -103.202 -39.5053 -98.4709 -4425.67 73.7648 -56.1956 91.7588 -3968.17 ENERGY: 696 2998.1223 4093.6628 5843.4560 15.1638 -104387.0974 3260.0743 0.0000 0.0000 0.0000 -88176.6182 0.0000 -88176.6182 -88176.6182 0.0000 -4429.5428 -4266.0768 369451.9076 -4429.5428 -4266.0768 LINE MINIMIZER BRACKET: DX 0.00031809 0.000636181 DU -18.5762 12.5851 DUDX -84280.4 -32471 72066.6 PRESSURE: 697 -4520.38 -98.2141 -42.1308 -98.2141 -4543.63 90.7026 -42.1308 90.7026 -4063.22 GPRESSURE: 697 -4398.85 -101.893 -44.2971 -98.6771 -4428.7 83.3057 -57.1439 97.18 -3956.07 ENERGY: 697 2962.8316 4071.0705 5844.5318 15.2154 -104329.8946 3243.7831 0.0000 0.0000 0.0000 -88192.4622 0.0000 -88192.4622 -88192.4622 0.0000 -4375.7465 -4261.2062 369451.9076 -4375.7465 -4261.2062 LINE MINIMIZER BRACKET: DX 0.000197666 0.000438515 DU -3.25882 15.844 DUDX -32471 -146.16 72066.6 PRESSURE: 698 -4525.01 -98.0953 -42.1905 -98.0953 -4546.88 89.9073 -42.1905 89.9073 -4069.08 GPRESSURE: 698 -4399.46 -102.033 -43.8202 -98.6742 -4428.52 82.342 -57.0512 96.6283 -3957.37 ENERGY: 698 2965.4951 4072.9102 5844.4032 15.2086 -104335.6571 3245.2574 0.0000 0.0000 0.0000 -88192.3827 0.0000 -88192.3827 -88192.3827 0.0000 -4380.3256 -4261.7820 369451.9076 -4380.3256 -4261.7820 LINE MINIMIZER BRACKET: DX 0.000197666 4.38515e-05 DU -3.25882 0.0795149 DUDX -32471 -146.16 7042.73 PRESSURE: 699 -4520.85 -98.2109 -42.1396 -98.2109 -4543.97 90.6296 -42.1396 90.6296 -4063.82 GPRESSURE: 699 -4398.92 -101.914 -44.2532 -98.6852 -4428.71 83.2158 -57.1375 97.1304 -3956.22 ENERGY: 699 2963.0893 4071.2503 5844.5188 15.2147 -104330.4885 3243.9290 0.0000 0.0000 0.0000 -88192.4864 0.0000 -88192.4864 -88192.4864 0.0000 -4376.2144 -4261.2823 369451.9076 -4376.2144 -4261.2823 LINE MINIMIZER BRACKET: DX 4.38515e-06 3.94663e-05 DU -0.0242038 0.103719 DUDX -146.16 572.477 7042.73 PRESSURE: 700 -4520.8 -98.2137 -42.1389 -98.2137 -4543.94 90.6401 -42.1389 90.6401 -4063.76 GPRESSURE: 700 -4398.91 -101.915 -44.2579 -98.6868 -4428.71 83.2279 -57.1382 97.1388 -3956.21 TIMING: 700 CPU: 8.18961, 0.0109215/step Wall: 8.18961, 0.0109215/step, 0.0100114 hours remaining, 3665.773438 MB of memory 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 2963.0635 4071.2323 5844.5201 15.2148 -104330.4313 3243.9144 0.0000 0.0000 0.0000 -88192.4863 0.0000 -88192.4863 -88192.4863 0.0000 -4376.1699 -4261.2770 369451.9076 -4376.1699 -4261.2770 LINE MINIMIZER BRACKET: DX 4.38515e-07 3.94663e-05 DU -7.16582e-05 0.103719 DUDX 500.618 572.477 7042.73 PRESSURE: 701 -4520.85 -98.2109 -42.1396 -98.2109 -4543.97 90.6296 -42.1396 90.6296 -4063.82 GPRESSURE: 701 -4398.92 -101.914 -44.2532 -98.6852 -4428.71 83.2158 -57.1375 97.1304 -3956.22 ENERGY: 701 2963.0893 4071.2503 5844.5188 15.2147 -104330.4884 3243.9290 0.0000 0.0000 0.0000 -88192.4863 0.0000 -88192.4863 -88192.4863 0.0000 -4376.2144 -4261.2823 369451.9076 -4376.2144 -4261.2823 LINE MINIMIZER REDUCING GRADIENT FROM 160148 TO 160.148 PRESSURE: 702 -4516.9 -91.431 -50.4681 -91.431 -4546.14 89.0459 -50.4681 89.0459 -4057.83 GPRESSURE: 702 -4395.87 -98.4474 -52.4732 -94.4631 -4430.43 81.1859 -70.7057 97.0555 -3952.9 ENERGY: 702 2957.6752 4073.1555 5843.2441 15.0829 -104370.2029 3252.4153 0.0000 0.0000 0.0000 -88228.6298 0.0000 -88228.6298 -88228.6298 0.0000 -4373.6231 -4259.7375 369451.9076 -4373.6231 -4259.7375 PRESSURE: 703 -4525.23 -83.8585 -59.4708 -83.8585 -4561.23 87.6207 -59.4708 87.6207 -4064.04 GPRESSURE: 703 -4392.62 -94.8874 -60.7799 -90.0875 -4432 79.3638 -84.36 97.1187 -3949.94 ENERGY: 703 2964.8197 4080.9048 5842.2268 15.0147 -104410.4351 3262.9417 0.0000 0.0000 0.0000 -88244.5275 0.0000 -88244.5275 -88244.5275 0.0000 -4383.5010 -4258.1868 369451.9076 -4383.5010 -4258.1868 PRESSURE: 704 -4578.43 -66.0231 -79.5443 -66.0231 -4630.31 85.8939 -79.5443 85.8939 -4113.63 GPRESSURE: 704 -4384.93 -87.1308 -77.6936 -80.4944 -4434.76 77.0353 -111.932 98.2527 -3945.75 ENERGY: 704 3017.0784 4113.8635 5840.9458 15.0693 -104492.7424 3290.3435 0.0000 0.0000 0.0000 -88215.4419 0.0000 -88215.4419 -88215.4419 0.0000 -4440.7880 -4255.1447 369451.9076 -4440.7880 -4255.1447 LINE MINIMIZER BRACKET: DX 0.000289213 0.000578427 DU -15.8977 29.0856 DUDX -90307.9 -20235.6 121326 PRESSURE: 705 -4529.83 -81.4777 -62.1451 -81.4777 -4568.01 87.2776 -62.1451 87.2776 -4068.08 GPRESSURE: 705 -4391.57 -93.7827 -63.1456 -88.7327 -4432.48 78.9165 -88.2594 97.1969 -3949.17 ENERGY: 705 2969.1960 4084.2057 5841.9817 15.0068 -104422.0824 3266.3462 0.0000 0.0000 0.0000 -88245.3460 0.0000 -88245.3460 -88245.3460 0.0000 -4388.6392 -4257.7412 369451.9076 -4388.6392 -4257.7412 LINE MINIMIZER BRACKET: DX 8.299e-05 0.000495437 DU -0.818497 29.9041 DUDX -20235.6 -61.0842 121326 LINE MINIMIZER REDUCING GRADIENT FROM 122656 TO 122.656 PRESSURE: 706 -4492.51 -82.2731 -64.172 -82.2731 -4534.85 84.8114 -64.172 84.8114 -4007.84 GPRESSURE: 706 -4388.53 -91.3129 -65.0997 -86.5396 -4433.51 75.2738 -92.9016 94.3485 -3925.93 ENERGY: 706 2955.6913 4080.9827 5841.0700 14.9454 -104442.1621 3272.8600 0.0000 0.0000 0.0000 -88276.6126 0.0000 -88276.6126 -88276.6126 0.0000 -4345.0640 -4249.3219 369451.9076 -4345.0640 -4249.3219 PRESSURE: 707 -4464.94 -82.5664 -66.0102 -82.5664 -4511.83 82.4659 -66.0102 82.4659 -3957.35 GPRESSURE: 707 -4385.11 -88.6231 -67.0342 -84.0766 -4434.53 71.7939 -97.5661 91.6092 -3903.01 ENERGY: 707 2953.5549 4082.9795 5840.3327 14.9378 -104462.5734 3280.9400 0.0000 0.0000 0.0000 -88289.8285 0.0000 -88289.8285 -88289.8285 0.0000 -4311.3744 -4240.8822 369451.9076 -4311.3744 -4240.8822 PRESSURE: 708 -4438.92 -81.6124 -69.4305 -81.6124 -4495.82 78.2959 -69.4305 78.2959 -3885.86 GPRESSURE: 708 -4377.03 -82.5528 -70.932 -78.306 -4436.04 65.3817 -107.074 86.5028 -3858.46 ENERGY: 708 2982.9109 4102.5645 5839.3793 15.0874 -104504.4504 3301.9787 0.0000 0.0000 0.0000 -88262.5295 0.0000 -88262.5295 -88262.5295 0.0000 -4273.5339 -4223.8422 369451.9076 -4273.5339 -4223.8422 LINE MINIMIZER BRACKET: DX 0.000328155 0.00065631 DU -13.2158 27.299 DUDX -67631.5 -12978.2 95716 PRESSURE: 709 -4459.84 -82.577 -66.4248 -82.577 -4507.78 81.9744 -66.4248 81.9744 -3946.84 GPRESSURE: 709 -4384.26 -87.9639 -67.493 -83.4708 -4434.7 71.0339 -98.6787 91.0195 -3897.66 ENERGY: 709 2954.7051 4084.2213 5840.1830 14.9440 -104467.4848 3283.0964 0.0000 0.0000 0.0000 -88290.3351 0.0000 -88290.3351 -88290.3351 0.0000 -4304.8220 -4238.8748 369451.9076 -4304.8220 -4238.8748 LINE MINIMIZER BRACKET: DX 7.80397e-05 0.00057827 DU -0.50659 27.8056 DUDX -12978.2 -21.252 95716 LINE MINIMIZER REDUCING GRADIENT FROM 117799 TO 117.799 PRESSURE: 710 -4417.09 -89.4962 -62.5562 -89.4962 -4455.71 73.1516 -62.5562 73.1516 -3903.41 GPRESSURE: 710 -4383.45 -88.2815 -62.5408 -82.8184 -4431.88 63.1076 -92.7399 82.6487 -3888.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2938.6124 4080.4180 5839.3236 14.8865 -104481.8532 3288.5505 0.0000 0.0000 0.0000 -88320.0622 0.0000 -88320.0622 -88320.0622 0.0000 -4258.7329 -4234.7399 369451.9076 -4258.7329 -4234.7399 PRESSURE: 711 -4384.16 -95.4781 -58.6776 -95.4781 -4413.13 64.5947 -58.6776 64.5947 -3869.33 GPRESSURE: 711 -4382.71 -88.2626 -57.8437 -81.8802 -4429.22 55.4272 -87.1336 74.5481 -3880.96 ENERGY: 711 2933.8406 4081.6196 5838.6310 14.8449 -104496.6967 3295.4664 0.0000 0.0000 0.0000 -88332.2943 0.0000 -88332.2943 -88332.2943 0.0000 -4222.2061 -4230.9649 369451.9076 -4222.2061 -4230.9649 PRESSURE: 712 -4347.19 -104.402 -51.2117 -104.402 -4355.95 48.8271 -51.2117 48.8271 -3828.62 GPRESSURE: 712 -4381.05 -87.0571 -49.3388 -78.8646 -4423.78 41.2396 -76.9518 59.6572 -3867.09 ENERGY: 712 2957.2599 4099.2566 5837.7581 14.8082 -104527.4407 3313.8536 0.0000 0.0000 0.0000 -88304.5044 0.0000 -88304.5044 -88304.5044 0.0000 -4177.2545 -4223.9741 369451.9076 -4177.2545 -4223.9741 LINE MINIMIZER BRACKET: DX 0.000328482 0.000656965 DU -12.2321 27.7899 DUDX -63943.3 -10597.8 94856.1 PRESSURE: 713 -4378.75 -96.5667 -57.9108 -96.5667 -4405.78 62.9576 -57.9108 62.9576 -3863.7 GPRESSURE: 713 -4382.59 -88.2233 -56.9463 -81.6583 -4428.75 53.958 -86.0542 73 -3879.54 ENERGY: 713 2934.2231 4082.4673 5838.5126 14.8384 -104499.7702 3297.0308 0.0000 0.0000 0.0000 -88332.6981 0.0000 -88332.6981 -88332.6981 0.0000 -4216.0786 -4230.2937 369451.9076 -4216.0786 -4230.2937 LINE MINIMIZER BRACKET: DX 6.5809e-05 0.000591156 DU -0.403759 28.1937 DUDX -10597.8 33.7466 94856.1 LINE MINIMIZER REDUCING GRADIENT FROM 119319 TO 119.319 PRESSURE: 714 -4363.46 -96.5724 -62.7413 -96.5724 -4384.71 61.1727 -62.7413 61.1727 -3860.62 GPRESSURE: 714 -4384.6 -87.9392 -58.6591 -79.3494 -4433.11 55.9901 -84.8544 72.9446 -3885.22 ENERGY: 714 2926.7865 4079.2974 5837.4150 14.6987 -104524.2455 3302.0844 0.0000 0.0000 0.0000 -88363.9635 0.0000 -88363.9635 -88363.9635 0.0000 -4202.9276 -4234.3113 369451.9076 -4202.9276 -4234.3113 PRESSURE: 715 -4356.99 -96.2387 -67.6351 -96.2387 -4372.66 59.4011 -67.6351 59.4011 -3866.93 GPRESSURE: 715 -4386.36 -87.6532 -60.3333 -77.0691 -4437.25 58.1904 -83.626 73.112 -3891.4 ENERGY: 715 2927.9615 4080.3611 5836.4804 14.5930 -104549.1926 3308.6238 0.0000 0.0000 0.0000 -88381.1728 0.0000 -88381.1728 -88381.1728 0.0000 -4198.8566 -4238.3354 369451.9076 -4198.8566 -4238.3354 PRESSURE: 716 -4369.82 -94.2834 -77.3922 -94.2834 -4375.28 55.7039 -77.3922 55.7039 -3907.12 GPRESSURE: 716 -4388.5 -86.7804 -63.3237 -72.204 -4444.57 62.8864 -80.6659 73.9265 -3904.58 ENERGY: 716 2955.9603 4095.1876 5835.1049 14.4789 -104600.1463 3326.3582 0.0000 0.0000 0.0000 -88373.0564 0.0000 -88373.0564 -88373.0564 0.0000 -4217.4072 -4245.8859 369451.9076 -4217.4072 -4245.8859 LINE MINIMIZER BRACKET: DX 0.000321928 0.000643857 DU -17.2093 8.11633 DUDX -75322.9 -31407.1 56667.2 PRESSURE: 717 -4357.61 -95.6731 -71.1567 -95.6731 -4369.55 58.0628 -71.1567 58.0628 -3877.05 GPRESSURE: 717 -4387.31 -87.3151 -61.4953 -75.3203 -4440.06 59.7768 -82.6984 73.2811 -3895.98 ENERGY: 717 2934.0365 4083.7085 5835.9139 14.5378 -104567.2060 3314.2213 0.0000 0.0000 0.0000 -88384.7879 0.0000 -88384.7879 -88384.7879 0.0000 -4201.4017 -4241.1139 369451.9076 -4201.4017 -4241.1139 LINE MINIMIZER BRACKET: DX 0.000229724 0.000414132 DU -3.61514 11.7315 DUDX -31407.1 -56.2706 56667.2 LINE MINIMIZER REDUCING GRADIENT FROM 132342 TO 132.342 PRESSURE: 718 -4377.99 -87.1198 -78.0648 -87.1198 -4398.61 65.0478 -78.0648 65.0478 -3882.84 GPRESSURE: 718 -4390.17 -87.4323 -62.8536 -75.0056 -4449.3 68.4128 -81.5154 79.3974 -3882.84 ENERGY: 718 2937.6953 4081.3342 5834.7002 14.3629 -104604.4300 3320.5616 0.0000 0.0000 0.0000 -88415.7758 0.0000 -88415.7758 -88415.7758 0.0000 -4219.8111 -4240.7726 369451.9076 -4219.8111 -4240.7726 PRESSURE: 719 -4408.65 -78.5211 -85.5347 -78.5211 -4437.61 72.2462 -85.5347 72.2462 -3899.47 GPRESSURE: 719 -4393.12 -87.6327 -64.2356 -74.7817 -4458.39 77.2531 -80.3343 85.7697 -3870.28 ENERGY: 719 2953.0799 4083.8164 5833.7312 14.2298 -104642.1485 3328.6045 0.0000 0.0000 0.0000 -88428.6867 0.0000 -88428.6867 -88428.6867 0.0000 -4248.5742 -4240.5959 369451.9076 -4248.5742 -4240.5959 PRESSURE: 720 -4499.64 -61.3033 -101.843 -61.3033 -4545.45 86.7274 -101.843 86.7274 -3965.26 GPRESSURE: 720 -4398.2 -88.2782 -66.8218 -74.5325 -4476.13 95.109 -77.5344 98.7711 -3846.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 3019.3775 4103.3388 5832.5200 14.0951 -104718.9150 3350.1001 0.0000 0.0000 0.0000 -88399.4835 0.0000 -88399.4835 -88399.4835 0.0000 -4336.7853 -4240.3491 369451.9076 -4336.7853 -4240.3491 LINE MINIMIZER BRACKET: DX 0.000302536 0.000605072 DU -12.9109 29.2032 DUDX -72594.3 -12428.8 109759 PRESSURE: 721 -4416.16 -76.7629 -87.1158 -76.7629 -4446.82 73.7273 -87.1158 73.7273 -3904.19 GPRESSURE: 721 -4393.7 -87.6888 -64.504 -74.754 -4460.23 79.0773 -80.069 87.0872 -3867.76 ENERGY: 721 2957.6839 4084.9237 5833.5629 14.2078 -104649.9204 3330.4674 0.0000 0.0000 0.0000 -88429.0748 0.0000 -88429.0748 -88429.0748 0.0000 -4255.7234 -4240.5627 369451.9076 -4255.7234 -4240.5627 LINE MINIMIZER BRACKET: DX 6.19539e-05 0.000543118 DU -0.388074 29.5912 DUDX -12428.8 -44.8362 109759 LINE MINIMIZER REDUCING GRADIENT FROM 111399 TO 111.399 PRESSURE: 722 -4432.81 -68.4437 -86.7079 -68.4437 -4477.01 75.4259 -86.7079 75.4259 -3915.72 GPRESSURE: 722 -4392.47 -88.2144 -59.7797 -76.8755 -4461.12 78.3996 -74.6003 84.3028 -3857.93 ENERGY: 722 2960.7485 4080.5141 5832.5769 14.1140 -104681.9515 3335.7617 0.0000 0.0000 0.0000 -88458.2365 0.0000 -88458.2365 -88458.2365 0.0000 -4275.1757 -4237.1727 369451.9076 -4275.1757 -4237.1727 PRESSURE: 723 -4458.6 -59.8834 -86.6568 -59.8834 -4515.76 77.2751 -86.6568 77.2751 -3936.2 GPRESSURE: 723 -4391.16 -88.6281 -54.9774 -78.8451 -4461.74 77.6839 -69.1108 81.4299 -3848.34 ENERGY: 723 2972.5975 4080.5153 5831.8050 14.0461 -104714.4010 3342.4730 0.0000 0.0000 0.0000 -88472.9641 0.0000 -88472.9641 -88472.9641 0.0000 -4303.5214 -4233.7484 369451.9076 -4303.5214 -4233.7484 PRESSURE: 724 -4537.7 -42.4062 -87.9706 -42.4062 -4618.11 81.6874 -87.9706 81.6874 -4003.82 GPRESSURE: 724 -4388.31 -89.3246 -45.3482 -82.5112 -4461.3 76.4728 -58.235 75.8595 -3829.54 ENERGY: 724 3023.2537 4093.7389 5830.8743 13.9891 -104780.2970 3360.2967 0.0000 0.0000 0.0000 -88458.1444 0.0000 -88458.1444 -88458.1444 0.0000 -4386.5406 -4226.3814 369451.9076 -4386.5406 -4226.3814 LINE MINIMIZER BRACKET: DX 0.000326287 0.000652574 DU -14.7276 14.8197 DUDX -67242.1 -22598.9 68468.5 PRESSURE: 725 -4475.01 -55.5384 -86.8112 -55.5384 -4538.21 78.4011 -86.8112 78.4011 -3949.75 GPRESSURE: 725 -4390.59 -88.7848 -52.5797 -79.7706 -4461.87 77.4626 -66.3972 80.1279 -3843.61 ENERGY: 725 2981.8337 4082.1657 5831.4979 14.0220 -104730.7521 3346.3611 0.0000 0.0000 0.0000 -88474.8717 0.0000 -88474.8717 -88474.8717 0.0000 -4320.9878 -4232.0262 369451.9076 -4320.9878 -4232.0262 LINE MINIMIZER BRACKET: DX 0.000162745 0.000489829 DU -1.90765 16.7273 DUDX -22598.9 -124.451 68468.5 PRESSURE: 726 -4480.32 -54.2474 -86.8802 -54.2474 -4545.33 78.6785 -86.8802 78.6785 -3954.29 GPRESSURE: 726 -4390.35 -88.8545 -51.8593 -80.0667 -4461.84 77.3295 -65.5819 79.6639 -3842.23 ENERGY: 726 2985.0514 4082.8772 5831.4154 14.0161 -104735.6660 3347.6028 0.0000 0.0000 0.0000 -88474.7032 0.0000 -88474.7032 -88474.7032 0.0000 -4326.6476 -4231.4731 369451.9076 -4326.6476 -4231.4731 LINE MINIMIZER BRACKET: DX 0.000162745 4.89829e-05 DU -1.90765 0.168575 DUDX -22598.9 -124.451 6669.39 PRESSURE: 727 -4475.53 -55.4054 -86.8255 -55.4054 -4538.92 78.4312 -86.8255 78.4312 -3950.21 GPRESSURE: 727 -4390.57 -88.7871 -52.5154 -79.7958 -4461.87 77.451 -66.3247 80.0846 -3843.49 ENERGY: 727 2982.1463 4082.2324 5831.4894 14.0214 -104731.2497 3346.4837 0.0000 0.0000 0.0000 -88474.8764 0.0000 -88474.8764 -88474.8764 0.0000 -4321.5517 -4231.9781 369451.9076 -4321.5517 -4231.9781 LINE MINIMIZER BRACKET: DX 4.89829e-06 4.40846e-05 DU -0.00463923 0.173214 DUDX -124.451 554.654 6669.39 PRESSURE: 728 -4475.43 -55.4303 -86.8255 -55.4303 -4538.79 78.4244 -86.8255 78.4244 -3950.12 GPRESSURE: 728 -4390.58 -88.7872 -52.53 -79.7915 -4461.88 77.4521 -66.3407 80.0913 -3843.51 ENERGY: 728 2982.0884 4082.2200 5831.4910 14.0215 -104731.1592 3346.4611 0.0000 0.0000 0.0000 -88474.8772 0.0000 -88474.8772 -88474.8772 0.0000 -4321.4490 -4231.9885 369451.9076 -4321.4490 -4231.9885 LINE MINIMIZER BRACKET: DX 3.99373e-06 9.04553e-07 DU -0.00545358 0.000814358 DUDX -124.451 429.249 554.654 PRESSURE: 729 -4475.38 -55.4444 -86.8245 -55.4444 -4538.72 78.4214 -86.8245 78.4214 -3950.07 GPRESSURE: 729 -4390.57 -88.7882 -52.5367 -79.7904 -4461.87 77.4534 -66.3482 80.0954 -3843.52 ENERGY: 729 2982.0579 4082.2134 5831.4918 14.0216 -104731.1042 3346.4491 0.0000 0.0000 0.0000 -88474.8703 0.0000 -88474.8703 -88474.8703 0.0000 -4321.3871 -4231.9863 369451.9076 -4321.3871 -4231.9863 LINE MINIMIZER BRACKET: DX 4.7758e-07 9.04553e-07 DU -0.00687221 0.000814358 DUDX 362.932 429.249 554.654 PRESSURE: 730 -4475.43 -55.4303 -86.8255 -55.4303 -4538.79 78.4244 -86.8255 78.4244 -3950.12 GPRESSURE: 730 -4390.58 -88.7872 -52.53 -79.7915 -4461.88 77.4521 -66.3407 80.0913 -3843.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2982.0884 4082.2200 5831.4910 14.0215 -104731.1592 3346.4611 0.0000 0.0000 0.0000 -88474.8772 0.0000 -88474.8772 -88474.8772 0.0000 -4321.4490 -4231.9885 369451.9076 -4321.4490 -4231.9885 LINE MINIMIZER REDUCING GRADIENT FROM 125664 TO 125.664 PRESSURE: 731 -4469 -53.6321 -87.127 -53.6321 -4544.54 76.475 -87.127 76.475 -3970.04 GPRESSURE: 731 -4386.93 -86.2101 -53.4441 -78.2503 -4459.54 75.7138 -66.8742 76.1189 -3857.53 ENERGY: 731 2974.5459 4076.2979 5830.6007 14.0812 -104751.9315 3351.8106 0.0000 0.0000 0.0000 -88504.5952 0.0000 -88504.5952 -88504.5952 0.0000 -4327.8577 -4234.6650 369451.9076 -4327.8577 -4234.6650 PRESSURE: 732 -4472.33 -52.1035 -87.4199 -52.1035 -4560.17 74.7612 -87.4199 74.7612 -4000.25 GPRESSURE: 732 -4382.82 -83.681 -54.3479 -76.6632 -4456.94 74.1942 -67.3693 72.3508 -3872.02 ENERGY: 732 2977.2385 4075.3296 5829.8842 14.1632 -104773.0526 3358.7544 0.0000 0.0000 0.0000 -88517.6827 0.0000 -88517.6827 -88517.6827 0.0000 -4344.2509 -4237.2605 369451.9076 -4344.2509 -4237.2605 PRESSURE: 733 -4508.9 -50.0603 -88.2484 -50.0603 -4620.94 72.0652 -88.2484 72.0652 -4091.6 GPRESSURE: 733 -4373.58 -78.8787 -56.2631 -73.4067 -4450.84 71.8672 -68.4183 65.5306 -3902.38 ENERGY: 733 3014.0189 4088.0060 5828.9662 14.3949 -104816.5644 3377.5804 0.0000 0.0000 0.0000 -88493.5980 0.0000 -88493.5980 -88493.5980 0.0000 -4407.1498 -4242.2669 369451.9076 -4407.1498 -4242.2669 LINE MINIMIZER BRACKET: DX 0.000302031 0.000604063 DU -13.0875 24.0847 DUDX -71000.2 -15909.2 95905.1 PRESSURE: 734 -4475.05 -51.6963 -87.5141 -51.6963 -4566.42 74.3978 -87.5141 74.3978 -4010.66 GPRESSURE: 734 -4381.53 -82.9449 -54.6122 -76.1771 -4456.13 73.8726 -67.5112 71.3974 -3876.14 ENERGY: 734 2979.9049 4075.9529 5829.7115 14.1907 -104779.0960 3361.0321 0.0000 0.0000 0.0000 -88518.3039 0.0000 -88518.3039 -88518.3039 0.0000 -4350.7076 -4237.9339 369451.9076 -4350.7076 -4237.9339 LINE MINIMIZER BRACKET: DX 8.61426e-05 0.00051792 DU -0.621241 24.7059 DUDX -15909.2 -107.552 95905.1 LINE MINIMIZER REDUCING GRADIENT FROM 113251 TO 113.251 PRESSURE: 735 -4448.12 -59.2298 -87.1466 -59.2298 -4546.77 74.3951 -87.1466 74.3951 -3991.91 GPRESSURE: 735 -4382.49 -79.7681 -59.5327 -72.7902 -4461.83 80.2689 -70.5037 76.1708 -3885.85 ENERGY: 735 2967.4444 4066.6133 5828.6556 14.1895 -104788.8494 3365.2302 0.0000 0.0000 0.0000 -88546.7165 0.0000 -88546.7165 -88546.7165 0.0000 -4328.9309 -4243.3877 369451.9076 -4328.9309 -4243.3877 PRESSURE: 736 -4430.63 -66.4375 -87.1204 -66.4375 -4536.15 74.8487 -87.1204 74.8487 -3982.27 GPRESSURE: 736 -4383.19 -76.5629 -64.5243 -69.3146 -4467.59 87.0942 -73.5837 81.2523 -3895.87 ENERGY: 736 2964.4227 4061.2966 5827.7491 14.2072 -104799.0440 3370.8613 0.0000 0.0000 0.0000 -88560.5072 0.0000 -88560.5072 -88560.5072 0.0000 -4316.3491 -4248.8832 369451.9076 -4316.3491 -4248.8832 PRESSURE: 737 -4423.96 -79.759 -88.1502 -79.759 -4541.2 76.856 -88.1502 76.856 -3989.38 GPRESSURE: 737 -4383.78 -69.9262 -74.7119 -61.9852 -4478.55 101.844 -80.0571 92.1561 -3915.83 ENERGY: 737 2986.7670 4062.7191 5826.3845 14.2998 -104820.2674 3386.5338 0.0000 0.0000 0.0000 -88543.5632 0.0000 -88543.5632 -88543.5632 0.0000 -4318.1797 -4259.3875 369451.9076 -4318.1797 -4259.3875 LINE MINIMIZER BRACKET: DX 0.000315991 0.000631981 DU -13.7907 16.944 DUDX -66778.2 -20209.1 73441.1 PRESSURE: 738 -4426.13 -69.4571 -87.2539 -69.4571 -4534.32 75.1429 -87.2539 75.1429 -3980.89 GPRESSURE: 738 -4383.53 -75.1946 -66.7243 -67.8173 -4470.05 90.1298 -74.9675 83.499 -3900.23 ENERGY: 738 2966.0271 4060.2471 5827.4054 14.2206 -104803.5776 3373.7284 0.0000 0.0000 0.0000 -88561.9491 0.0000 -88561.9491 -88561.9491 0.0000 -4313.7792 -4251.2695 369451.9076 -4313.7792 -4251.2695 LINE MINIMIZER BRACKET: DX 0.000135812 0.000496169 DU -1.44192 18.3859 DUDX -20209.1 -150.514 73441.1 PRESSURE: 739 -4424.86 -70.5447 -87.3368 -70.5447 -4533.99 75.2202 -87.3368 75.2202 -3980.76 GPRESSURE: 739 -4383.58 -74.6913 -67.5486 -67.2698 -4470.88 91.2053 -75.4958 84.2849 -3901.79 ENERGY: 739 2967.0490 4060.0489 5827.2867 14.2264 -104805.1985 3374.8435 0.0000 0.0000 0.0000 -88561.7441 0.0000 -88561.7441 -88561.7441 0.0000 -4313.2044 -4252.0830 369451.9076 -4313.2044 -4252.0830 LINE MINIMIZER BRACKET: DX 0.000135812 4.96169e-05 DU -1.44192 0.205031 DUDX -20209.1 -150.514 7185.38 PRESSURE: 740 -4425.97 -69.5684 -87.2534 -69.5684 -4534.24 75.1601 -87.2534 75.1601 -3980.85 GPRESSURE: 740 -4383.51 -75.1476 -66.7989 -67.7644 -4470.09 90.2463 -75.012 83.587 -3900.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2966.1188 4060.2228 5827.3933 14.2211 -104803.7134 3373.8382 0.0000 0.0000 0.0000 -88561.9192 0.0000 -88561.9192 -88561.9192 0.0000 -4313.6846 -4251.3240 369451.9076 -4313.6846 -4251.3240 LINE MINIMIZER BRACKET: DX 0.000135812 4.96169e-06 DU -1.44192 0.0299389 DUDX -20209.1 -150.514 583.12 PRESSURE: 741 -4426.11 -69.4686 -87.2581 -69.4686 -4534.31 75.1446 -87.2581 75.1446 -3980.89 GPRESSURE: 741 -4383.52 -75.1902 -66.7361 -67.8122 -4470.06 90.1416 -74.9758 83.5077 -3900.25 ENERGY: 741 2966.0361 4060.2446 5827.4042 14.2206 -104803.5930 3373.7393 0.0000 0.0000 0.0000 -88561.9481 0.0000 -88561.9481 -88561.9481 0.0000 -4313.7715 -4251.2767 369451.9076 -4313.7715 -4251.2767 LINE MINIMIZER BRACKET: DX 0.000135812 4.96169e-07 DU -1.44192 0.00101517 DUDX -20209.1 -150.514 -77.1889 PRESSURE: 742 -4426.13 -69.4571 -87.2539 -69.4571 -4534.32 75.1429 -87.2539 75.1429 -3980.89 GPRESSURE: 742 -4383.53 -75.1946 -66.7244 -67.8173 -4470.05 90.1298 -74.9675 83.499 -3900.23 ENERGY: 742 2966.0271 4060.2471 5827.4054 14.2206 -104803.5776 3373.7284 0.0000 0.0000 0.0000 -88561.9491 0.0000 -88561.9491 -88561.9491 0.0000 -4313.7792 -4251.2695 369451.9076 -4313.7792 -4251.2695 LINE MINIMIZER REDUCING GRADIENT FROM 126347 TO 126.347 PRESSURE: 743 -4414.87 -74.9877 -79.8672 -74.9877 -4524.42 73.6714 -79.8672 73.6714 -3946.1 GPRESSURE: 743 -4388.3 -74.1907 -62.137 -66.2241 -4477.56 94.7323 -66.8775 86.9022 -3891.41 ENERGY: 743 2959.1276 4051.3827 5826.1821 14.0750 -104820.9716 3378.7662 0.0000 0.0000 0.0000 -88591.4379 0.0000 -88591.4379 -88591.4379 0.0000 -4295.1309 -4252.4244 369451.9076 -4295.1309 -4252.4244 PRESSURE: 744 -4413.71 -80.173 -72.9633 -80.173 -4524.23 72.4987 -72.9633 72.4987 -3921.52 GPRESSURE: 744 -4392.86 -73.2353 -57.5677 -64.5881 -4484.9 99.6051 -58.8264 90.4887 -3882.9 ENERGY: 744 2961.8101 4046.7924 5825.1212 13.9617 -104838.8439 3385.4593 0.0000 0.0000 0.0000 -88605.6993 0.0000 -88605.6993 -88605.6993 0.0000 -4286.4870 -4253.5519 369451.9076 -4286.4870 -4253.5519 PRESSURE: 745 -4441.83 -89.7367 -60.3187 -89.7367 -4552.49 70.6535 -60.3187 70.6535 -3902.98 GPRESSURE: 745 -4401.44 -71.6964 -48.266 -61.4041 -4498.57 109.778 -42.6868 97.7703 -3866.81 ENERGY: 745 2995.7229 4050.5576 5823.4767 13.8341 -104875.9990 3403.9089 0.0000 0.0000 0.0000 -88588.4987 0.0000 -88588.4987 -88588.4987 0.0000 -4299.0974 -4255.6044 369451.9076 -4299.0974 -4255.6044 LINE MINIMIZER BRACKET: DX 0.000295376 0.000590751 DU -14.2614 17.2006 DUDX -74531.2 -22765.8 80974.4 PRESSURE: 746 -4416.46 -82.3836 -70.052 -82.3836 -4527.13 71.9966 -70.052 71.9966 -3913.99 GPRESSURE: 746 -4394.86 -72.8801 -55.5351 -63.9022 -4487.99 101.75 -55.2834 92.0296 -3879.3 ENERGY: 746 2965.9962 4046.1363 5824.7063 13.9223 -104846.8531 3388.9242 0.0000 0.0000 0.0000 -88607.1678 0.0000 -88607.1678 -88607.1678 0.0000 -4285.8630 -4254.0499 369451.9076 -4285.8630 -4254.0499 LINE MINIMIZER BRACKET: DX 0.00012961 0.000461141 DU -1.46851 18.6691 DUDX -22765.8 -42.9991 80974.4 LINE MINIMIZER REDUCING GRADIENT FROM 123986 TO 123.986 PRESSURE: 747 -4431.97 -78.4072 -63.7146 -78.4072 -4547.95 70.9599 -63.7146 70.9599 -3931.18 GPRESSURE: 747 -4397.94 -73.4648 -48.1014 -63.0581 -4490.26 99.8698 -44.3035 88.3407 -3883.59 ENERGY: 747 2967.4642 4042.9152 5823.5010 13.8285 -104879.7652 3395.4087 0.0000 0.0000 0.0000 -88636.6475 0.0000 -88636.6475 -88636.6475 0.0000 -4303.6970 -4257.2637 369451.9076 -4303.6970 -4257.2637 PRESSURE: 748 -4456.83 -74.5441 -58.0389 -74.5441 -4578.37 69.9177 -58.0389 69.9177 -3958.14 GPRESSURE: 748 -4400.49 -74.1367 -40.8253 -62.2066 -4492.16 98.0702 -33.4769 84.7805 -3887.95 ENERGY: 748 2977.6475 4043.9012 5822.4389 13.7608 -104913.0537 3403.5644 0.0000 0.0000 0.0000 -88651.7409 0.0000 -88651.7409 -88651.7409 0.0000 -4331.1139 -4260.1972 369451.9076 -4331.1139 -4260.1972 PRESSURE: 749 -4535.22 -66.8695 -48.7988 -66.8695 -4667.75 67.769 -48.7988 67.769 -4041.23 GPRESSURE: 749 -4404.53 -75.3641 -26.9476 -60.0969 -4494.44 94.7248 -12.6139 78.0435 -3896.65 ENERGY: 749 3024.4681 4058.4856 5820.7416 13.7037 -104980.8230 3424.9455 0.0000 0.0000 0.0000 -88638.4784 0.0000 -88638.4784 -88638.4784 0.0000 -4414.7337 -4265.2089 369451.9076 -4414.7337 -4265.2089 LINE MINIMIZER BRACKET: DX 0.000295613 0.000591226 DU -15.0934 13.2624 DUDX -75543 -26888.2 71526.4 PRESSURE: 750 -4474.48 -72.4523 -55.319 -72.4523 -4598.88 69.2917 -55.319 69.2917 -3976.92 GPRESSURE: 750 -4401.81 -74.5017 -37.0282 -61.6925 -4492.9 97.0717 -27.7557 82.8445 -3890.3 TIMING: 750 CPU: 8.74323, 0.0110724/step Wall: 8.74323, 0.0110724/step, 0.00999588 hours remaining, 3719.773438 MB of memory 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 2986.8936 4046.2111 5821.9200 13.7349 -104931.3585 3408.7178 0.0000 0.0000 0.0000 -88653.8812 0.0000 -88653.8812 -88653.8812 0.0000 -4350.0940 -4261.6702 369451.9076 -4350.0940 -4261.6702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 LINE MINIMIZER BRACKET: DX 0.000161161 0.000430065 DU -2.14031 15.4027 DUDX -26888.2 -231.297 71526.4 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 0.027 seconds, 3719.773 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=750) takes 0.003 seconds, 3719.773 MB of memory in use PRESSURE: 751 -4479.64 -71.8953 -54.5614 -71.8953 -4604.87 69.1455 -54.5614 69.1455 -3982.42 GPRESSURE: 751 -4402.11 -74.5955 -35.9574 -61.5494 -4493.11 96.8323 -26.1713 82.357 -3890.93 ENERGY: 751 2989.8041 4047.0387 5821.7887 13.7293 -104936.2653 3410.1778 0.0000 0.0000 0.0000 -88653.7267 0.0000 -88653.7267 -88653.7267 0.0000 -4355.6432 -4262.0505 369451.9076 -4355.6432 -4262.0505 LINE MINIMIZER BRACKET: DX 0.000161161 4.30065e-05 DU -2.14031 0.154502 DUDX -26888.2 -231.297 6900.8 PRESSURE: 752 -4474.99 -72.3987 -55.248 -72.3987 -4599.47 69.2813 -55.248 69.2813 -3977.46 GPRESSURE: 752 -4401.84 -74.5127 -36.9267 -61.681 -4492.92 97.0512 -27.6037 82.8003 -3890.36 ENERGY: 752 2987.1762 4046.2898 5821.9067 13.7343 -104931.8495 3408.8621 0.0000 0.0000 0.0000 -88653.8803 0.0000 -88653.8803 -88653.8803 0.0000 -4350.6405 -4261.7094 369451.9076 -4350.6405 -4261.7094 LINE MINIMIZER BRACKET: DX 0.000161161 4.30065e-06 DU -2.14031 0.000915631 DUDX -26888.2 -231.297 481.203 PRESSURE: 753 -4474.61 -72.4405 -55.2961 -72.4405 -4599.05 69.2914 -55.2961 69.2914 -3977.06 GPRESSURE: 753 -4401.82 -74.5064 -36.9975 -61.6916 -4492.92 97.0685 -27.7122 82.8354 -3890.31 ENERGY: 753 2986.9670 4046.2315 5821.9165 13.7348 -104931.4903 3408.7553 0.0000 0.0000 0.0000 -88653.8852 0.0000 -88653.8852 -88653.8852 0.0000 -4350.2403 -4261.6844 369451.9076 -4350.2403 -4261.6844 LINE MINIMIZER BRACKET: DX 1.11968e-06 3.18097e-06 DU -0.00402506 0.00494069 DUDX -231.297 -45.7596 481.203 LINE MINIMIZER REDUCING GRADIENT FROM 123944 TO 123.944 PRESSURE: 754 -4492.97 -66.738 -57.59 -66.738 -4624.67 76.2363 -57.59 76.2363 -4013.91 GPRESSURE: 754 -4403.39 -76.4617 -40.1191 -61.8087 -4491.44 98.1771 -28.7076 79.7442 -3901.97 ENERGY: 754 2987.5289 4047.8241 5820.7985 13.7233 -104968.0202 3416.2632 0.0000 0.0000 0.0000 -88681.8822 0.0000 -88681.8822 -88681.8822 0.0000 -4377.1847 -4265.6012 369451.9076 -4377.1847 -4265.6012 PRESSURE: 755 -4520.91 -60.7255 -60.3463 -60.7255 -4660.23 83.0775 -60.3463 83.0775 -4060.87 GPRESSURE: 755 -4404.46 -78.2977 -43.3746 -61.7438 -4490 99.3792 -29.8952 76.806 -3914.07 ENERGY: 755 2998.7290 4053.8109 5819.8296 13.7334 -105005.0191 3425.4220 0.0000 0.0000 0.0000 -88693.4942 0.0000 -88693.4942 -88693.4942 0.0000 -4414.0018 -4269.5092 369451.9076 -4414.0018 -4269.5092 PRESSURE: 756 -4605.84 -48.3488 -67.1278 -48.3488 -4760.74 96.2408 -67.1278 96.2408 -4184.38 GPRESSURE: 756 -4405.32 -82.049 -50.3497 -61.6501 -4486.76 102.021 -32.9245 71.2751 -3938.77 ENERGY: 756 3053.6470 4078.8234 5818.3381 13.8153 -105080.2095 3448.7957 0.0000 0.0000 0.0000 -88666.7900 0.0000 -88666.7900 -88666.7900 0.0000 -4516.9883 -4276.9507 369451.9076 -4516.9883 -4276.9507 LINE MINIMIZER BRACKET: DX 0.000292526 0.000585052 DU -11.612 26.7042 DUDX -67913.2 -11478 103014 PRESSURE: 757 -4527.75 -59.5837 -60.9644 -59.5837 -4668.55 84.3746 -60.9644 84.3746 -4071.44 GPRESSURE: 757 -4404.7 -78.75 -44.0572 -61.8165 -4489.68 99.5755 -30.1681 76.1742 -3916.47 ENERGY: 757 3002.2756 4055.5411 5819.6529 13.7380 -105012.5017 3427.4632 0.0000 0.0000 0.0000 -88693.8309 0.0000 -88693.8309 -88693.8309 0.0000 -4422.5817 -4270.2828 369451.9076 -4422.5817 -4270.2828 LINE MINIMIZER BRACKET: DX 5.87796e-05 0.000526272 DU -0.336718 27.0409 DUDX -11478 -77.9795 103014 LINE MINIMIZER REDUCING GRADIENT FROM 106465 TO 106.465 PRESSURE: 758 -4511.8 -61.3104 -58.2808 -61.3104 -4646.95 91.3109 -58.2808 91.3109 -4042.61 GPRESSURE: 758 -4404.76 -81.4758 -48.1092 -63.2803 -4483.61 102.236 -33.9855 73.314 -3903.36 ENERGY: 758 2994.5063 4054.8603 5818.6041 13.6480 -105035.3833 3433.6155 0.0000 0.0000 0.0000 -88720.1490 0.0000 -88720.1490 -88720.1490 0.0000 -4400.4529 -4263.9087 369451.9076 -4400.4529 -4263.9087 PRESSURE: 759 -4503.91 -62.6839 -55.5073 -62.6839 -4633.46 98.0179 -55.5073 98.0179 -4022.63 GPRESSURE: 759 -4404.38 -84.21 -51.9617 -64.6887 -4477.23 104.938 -37.6832 70.5059 -3890.36 ENERGY: 759 2995.6863 4057.8851 5817.7001 13.5798 -105058.4538 3441.1361 0.0000 0.0000 0.0000 -88732.4663 0.0000 -88732.4663 -88732.4663 0.0000 -4386.6659 -4257.3215 369451.9076 -4386.6659 -4257.3215 PRESSURE: 760 -4512.76 -64.2584 -49.9592 -64.2584 -4631.78 110.205 -49.9592 110.205 -4009.68 GPRESSURE: 760 -4402.69 -89.4822 -59.4475 -67.2166 -4464.51 110.023 -45.0891 64.5479 -3865.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 3024.9533 4075.0706 5816.3187 13.5104 -105105.8321 3460.3822 0.0000 0.0000 0.0000 -88715.5968 0.0000 -88715.5968 -88715.5968 0.0000 -4384.7420 -4244.0829 369451.9076 -4384.7420 -4244.0829 LINE MINIMIZER BRACKET: DX 0.000311978 0.000623955 DU -12.3173 16.8695 DUDX -62052.6 -17556.1 71983 PRESSURE: 761 -4503.13 -63.11 -54.3989 -63.11 -4630.53 100.49 -54.3989 100.49 -4017.28 GPRESSURE: 761 -4404.22 -85.2603 -53.4392 -65.2122 -4474.78 105.914 -39.1138 69.311 -3885.35 ENERGY: 761 2998.6075 4060.0943 5817.3836 13.5591 -105067.7053 3444.4770 0.0000 0.0000 0.0000 -88733.5839 0.0000 -88733.5839 -88733.5839 0.0000 -4383.6450 -4254.7825 369451.9076 -4383.6450 -4254.7825 LINE MINIMIZER BRACKET: DX 0.000122826 0.000501129 DU -1.11756 17.987 DUDX -17556.1 1.43175 71983 LINE MINIMIZER REDUCING GRADIENT FROM 111339 TO 111.339 PRESSURE: 762 -4459.35 -67.9472 -42.4725 -67.9472 -4570.04 97.4273 -42.4725 97.4273 -3952.42 GPRESSURE: 762 -4398.08 -84.0314 -48.0271 -62.7774 -4465.94 103.472 -34.6561 62.8491 -3865.18 ENERGY: 762 2983.5303 4058.1990 5816.3719 13.4288 -105081.7365 3450.6578 0.0000 0.0000 0.0000 -88759.5486 0.0000 -88759.5486 -88759.5486 0.0000 -4327.2697 -4243.0668 369451.9076 -4327.2697 -4243.0668 PRESSURE: 763 -4424.47 -72.3599 -31.1005 -72.3599 -4518.26 94.6395 -31.1005 94.6395 -3896.9 GPRESSURE: 763 -4391.68 -82.7951 -42.5405 -60.3312 -4457.03 101.394 -30.1753 56.6634 -3845.42 ENERGY: 763 2978.2518 4060.3551 5815.5132 13.3340 -105096.0264 3458.2039 0.0000 0.0000 0.0000 -88770.3684 0.0000 -88770.3684 -88770.3684 0.0000 -4279.8802 -4231.3760 369451.9076 -4279.8802 -4231.3760 PRESSURE: 764 -4381.81 -80.6095 -10.4192 -80.6095 -4440.68 89.7167 -10.4192 89.7167 -3813.88 GPRESSURE: 764 -4378.39 -80.9116 -31.8484 -56.1394 -4438.82 98.1357 -21.5941 44.9606 -3807.17 ENERGY: 764 2996.6625 4076.8842 5814.2463 13.2550 -105125.5637 3477.5119 0.0000 0.0000 0.0000 -88747.0037 0.0000 -88747.0037 -88747.0037 0.0000 -4212.1222 -4208.1235 369451.9076 -4212.1222 -4208.1235 LINE MINIMIZER BRACKET: DX 0.000300686 0.000601371 DU -10.8197 23.3646 DUDX -61013.2 -10998.6 88642.4 PRESSURE: 765 -4418.03 -73.3077 -28.6376 -73.3077 -4508.03 94.0275 -28.6376 94.0275 -3885.91 GPRESSURE: 765 -4390.28 -82.5486 -41.297 -59.8206 -4455.07 100.949 -29.1571 55.2999 -3841.11 ENERGY: 765 2978.3941 4061.3784 5815.3440 13.3179 -105099.2371 3460.0554 0.0000 0.0000 0.0000 -88770.7473 0.0000 -88770.7473 -88770.7473 0.0000 -4270.6558 -4228.8210 369451.9076 -4270.6558 -4228.8210 LINE MINIMIZER BRACKET: DX 6.63403e-05 0.000535031 DU -0.378957 23.7436 DUDX -10998.6 6.74552 88642.4 LINE MINIMIZER REDUCING GRADIENT FROM 100777 TO 100.777 PRESSURE: 766 -4379.29 -73.4329 -23.366 -73.4329 -4459.23 90.8119 -23.366 90.8119 -3862.13 GPRESSURE: 766 -4379.86 -76.0807 -35.1747 -52.6034 -4454.23 101.552 -23.9063 54.9879 -3850.28 ENERGY: 766 2965.4769 4061.4895 5814.3975 13.3276 -105116.1724 3465.8730 0.0000 0.0000 0.0000 -88795.6079 0.0000 -88795.6079 -88795.6079 0.0000 -4233.5504 -4228.1219 369451.9076 -4233.5504 -4228.1219 PRESSURE: 767 -4348.84 -73.1296 -18.6542 -73.1296 -4418.42 87.841 -18.6542 87.841 -3846.66 GPRESSURE: 767 -4369.06 -69.5854 -29.0541 -45.4317 -4453.11 102.145 -18.6281 54.6021 -3860.03 ENERGY: 767 2961.0381 4065.3788 5813.5844 13.3629 -105133.3459 3472.9213 0.0000 0.0000 0.0000 -88807.0604 0.0000 -88807.0604 -88807.0604 0.0000 -4204.6398 -4227.3984 369451.9076 -4204.6398 -4227.3984 PRESSURE: 768 -4313.05 -71.3365 -11.3472 -71.3365 -4361.55 82.1942 -11.3472 82.1942 -3840.15 GPRESSURE: 768 -4346.44 -56.6657 -17.3634 -31.3243 -4450.86 102.873 -8.45876 53.2629 -3880.85 ENERGY: 768 2977.5045 4084.5849 5812.3811 13.5111 -105168.6682 3490.8220 0.0000 0.0000 0.0000 -88789.8646 0.0000 -88789.8646 -88789.8646 0.0000 -4171.5805 -4226.0478 369451.9076 -4171.5805 -4226.0478 LINE MINIMIZER BRACKET: DX 0.000312651 0.000625302 DU -11.4525 17.1959 DUDX -58089.4 -15348.9 70586.9 PRESSURE: 769 -4339.84 -72.9413 -17.2006 -72.9413 -4405.75 86.7726 -17.2006 86.7726 -3843.06 GPRESSURE: 769 -4364.98 -67.2781 -26.9674 -42.8994 -4452.65 102.297 -16.8245 54.3893 -3863.58 ENERGY: 769 2961.5042 4067.6961 5813.3266 13.3818 -105139.4980 3475.7505 0.0000 0.0000 0.0000 -88807.8387 0.0000 -88807.8387 -88807.8387 0.0000 -4196.2127 -4227.0684 369451.9076 -4196.2127 -4227.0684 LINE MINIMIZER BRACKET: DX 0.000111995 0.000513308 DU -0.778278 17.9741 DUDX -15348.9 -10.0425 70586.9 LINE MINIMIZER REDUCING GRADIENT FROM 108090 TO 108.09 PRESSURE: 770 -4334.17 -70.3165 -19.3054 -70.3165 -4400.62 90.4612 -19.3054 90.4612 -3855.49 GPRESSURE: 770 -4358.68 -63.3551 -24.7837 -40.1173 -4456.56 109.151 -14.5948 62.1008 -3876.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2956.8293 4071.5894 5812.3670 13.4277 -105169.8308 3481.7682 0.0000 0.0000 0.0000 -88833.8492 0.0000 -88833.8492 -88833.8492 0.0000 -4196.7590 -4230.4631 369451.9076 -4196.7590 -4230.4631 PRESSURE: 771 -4337.23 -67.719 -21.8342 -67.719 -4403.68 94.4721 -21.8342 94.4721 -3876.42 GPRESSURE: 771 -4352.17 -59.4423 -22.9797 -37.3154 -4460.05 116.103 -12.7349 69.9097 -3889 ENERGY: 771 2959.8248 4079.2773 5811.5608 13.4906 -105200.3756 3489.1210 0.0000 0.0000 0.0000 -88847.1010 0.0000 -88847.1010 -88847.1010 0.0000 -4205.7774 -4233.7410 369451.9076 -4205.7774 -4233.7410 PRESSURE: 772 -4369.05 -62.5371 -27.6139 -62.5371 -4434.9 103.516 -27.6139 103.516 -3944.52 GPRESSURE: 772 -4338.05 -51.5862 -20.018 -31.5987 -4466.31 130.466 -9.61329 85.9036 -3916.24 ENERGY: 772 2988.9236 4105.9870 5810.4128 13.6679 -105262.4390 3507.9556 0.0000 0.0000 0.0000 -88835.4921 0.0000 -88835.4921 -88835.4921 0.0000 -4249.4910 -4240.1979 369451.9076 -4249.4910 -4240.1979 LINE MINIMIZER BRACKET: DX 0.000298041 0.000596082 DU -13.2518 11.6089 DUDX -65643.4 -23105.1 62542.1 PRESSURE: 773 -4342.4 -66.3388 -23.2346 -66.3388 -4408.89 96.8266 -23.2346 96.8266 -3891.56 GPRESSURE: 773 -4348.41 -57.3409 -22.0181 -35.8054 -4461.88 119.968 -11.7344 74.2328 -3896.31 ENERGY: 773 2964.6666 4085.0331 5811.1880 13.5319 -105217.1099 3493.6797 0.0000 0.0000 0.0000 -88849.0105 0.0000 -88849.0105 -88849.0105 0.0000 -4214.2836 -4235.5336 369451.9076 -4214.2836 -4235.5336 LINE MINIMIZER BRACKET: DX 0.000161724 0.000434358 DU -1.90946 13.5184 DUDX -23105.1 42.9402 62542.1 LINE MINIMIZER REDUCING GRADIENT FROM 117214 TO 117.214 PRESSURE: 774 -4359.57 -65.0296 -21.4144 -65.0296 -4429.3 97.2964 -21.4144 97.2964 -3897.76 GPRESSURE: 774 -4347.09 -59.3341 -19.0554 -41.0287 -4457.16 121.656 -9.11728 77.0419 -3884.08 ENERGY: 774 2966.6791 4088.2423 5810.2534 13.4620 -105254.0227 3500.0247 0.0000 0.0000 0.0000 -88875.3611 0.0000 -88875.3611 -88875.3611 0.0000 -4228.8773 -4229.4446 369451.9076 -4228.8773 -4229.4446 PRESSURE: 775 -4386.31 -63.7362 -19.8511 -63.7362 -4458.4 97.8419 -19.8511 97.8419 -3913.38 GPRESSURE: 775 -4345.42 -61.4159 -16.1793 -46.2533 -4451.83 123.237 -6.61204 79.6408 -3872.25 ENERGY: 775 2977.6753 4095.2666 5809.5020 13.4217 -105291.1018 3507.8550 0.0000 0.0000 0.0000 -88887.3811 0.0000 -88887.3811 -88887.3811 0.0000 -4252.6952 -4223.1687 369451.9076 -4252.6952 -4223.1687 PRESSURE: 776 -4468.54 -61.2281 -18.407 -61.2281 -4543.48 99.3775 -18.407 99.3775 -3973.37 GPRESSURE: 776 -4340.92 -65.846 -11.6158 -56.7038 -4440.26 126.33 -2.8319 84.4743 -3850.13 ENERGY: 776 3027.1559 4120.6603 5808.5288 13.4313 -105366.2921 3528.1312 0.0000 0.0000 0.0000 -88868.3846 0.0000 -88868.3846 -88868.3846 0.0000 -4328.4641 -4210.4372 369451.9076 -4328.4641 -4210.4372 LINE MINIMIZER BRACKET: DX 0.000283812 0.000567624 DU -12.02 18.9965 DUDX -67473.2 -17280.5 84774.2 PRESSURE: 777 -4397.53 -63.3001 -19.4587 -63.3001 -4470.41 98.0718 -19.4587 98.0718 -3920.98 GPRESSURE: 777 -4344.69 -62.1431 -15.3036 -48.0283 -4450.01 123.781 -5.86818 80.5026 -3868.44 ENERGY: 777 2983.4926 4098.5251 5809.2871 13.4148 -105303.8320 3510.8670 0.0000 0.0000 0.0000 -88888.2454 0.0000 -88888.2454 -88888.2454 0.0000 -4262.9760 -4221.0488 369451.9076 -4262.9760 -4221.0488 LINE MINIMIZER BRACKET: DX 9.66442e-05 0.00047098 DU -0.864278 19.8608 DUDX -17280.5 -74.1064 84774.2 LINE MINIMIZER REDUCING GRADIENT FROM 105174 TO 105.174 PRESSURE: 778 -4399.29 -59.5085 -16.3375 -59.5085 -4477.28 92.5126 -16.3375 92.5126 -3918.38 GPRESSURE: 778 -4343.05 -62.0564 -14.0045 -51.3976 -4440.47 117.482 -7.12916 74.2804 -3862.13 ENERGY: 778 2983.3366 4094.2383 5808.3753 13.3485 -105328.8123 3516.4077 0.0000 0.0000 0.0000 -88913.1058 0.0000 -88913.1058 -88913.1058 0.0000 -4264.9830 -4215.2166 369451.9076 -4264.9830 -4215.2166 PRESSURE: 779 -4409.9 -55.7839 -13.6998 -55.7839 -4492.39 87.1803 -13.6998 87.1803 -3924.45 GPRESSURE: 779 -4341.12 -62.2632 -12.8306 -54.9858 -4430.74 111.374 -8.53224 68.1512 -3856.05 ENERGY: 779 2991.0456 4093.6735 5807.6026 13.3149 -105354.1100 3523.2826 0.0000 0.0000 0.0000 -88925.1908 0.0000 -88925.1908 -88925.1908 0.0000 -4275.5798 -4209.3029 369451.9076 -4275.5798 -4209.3029 PRESSURE: 780 -4457.54 -47.992 -10.2558 -47.992 -4546.8 77.2043 -10.2558 77.2043 -3962.17 GPRESSURE: 780 -4336.11 -62.943 -11.0632 -62.2021 -4410.19 99.8459 -12.037 56.241 -3844.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 3030.6722 4103.7421 5806.4630 13.3465 -105405.3626 3541.1585 0.0000 0.0000 0.0000 -88909.9804 0.0000 -88909.9804 -88909.9804 0.0000 -4322.1729 -4196.7901 369451.9076 -4322.1729 -4196.7901 LINE MINIMIZER BRACKET: DX 0.000297082 0.000594165 DU -12.0849 15.2104 DUDX -62301.4 -18823.5 70119.3 PRESSURE: 781 -4417.02 -54.1309 -12.771 -54.1309 -4501.14 84.9866 -12.771 84.9866 -3929.55 GPRESSURE: 781 -4340.15 -62.3392 -12.401 -56.4695 -4426.42 108.849 -9.20791 65.5818 -3853.46 ENERGY: 781 2996.7199 4094.5600 5807.3163 13.3106 -105364.8393 3526.6053 0.0000 0.0000 0.0000 -88926.3272 0.0000 -88926.3272 -88926.3272 0.0000 -4282.5681 -4206.6754 369451.9076 -4282.5681 -4206.6754 LINE MINIMIZER BRACKET: DX 0.000125883 0.000468281 DU -1.13638 16.3468 DUDX -18823.5 -208.2 70119.3 PRESSURE: 782 -4420.1 -53.517 -12.4532 -53.517 -4504.79 84.1861 -12.4532 84.1861 -3931.91 GPRESSURE: 782 -4339.8 -62.3769 -12.2469 -57.031 -4424.83 107.926 -9.46774 64.6348 -3852.56 ENERGY: 782 2999.2003 4095.0610 5807.2159 13.3105 -105368.8811 3527.9044 0.0000 0.0000 0.0000 -88926.1890 0.0000 -88926.1890 -88926.1890 0.0000 -4285.5980 -4205.7291 369451.9076 -4285.5980 -4205.7291 LINE MINIMIZER BRACKET: DX 0.000125883 4.68281e-05 DU -1.13638 0.138163 DUDX -18823.5 -208.2 6747.23 PRESSURE: 783 -4417.32 -54.0667 -12.741 -54.0667 -4501.49 84.9145 -12.741 84.9145 -3929.77 GPRESSURE: 783 -4340.11 -62.3398 -12.3872 -56.5228 -4426.26 108.764 -9.23597 65.4952 -3853.36 ENERGY: 783 2996.9589 4094.6059 5807.3061 13.3106 -105365.2422 3526.7337 0.0000 0.0000 0.0000 -88926.3271 0.0000 -88926.3271 -88926.3271 0.0000 -4282.8605 -4206.5799 369451.9076 -4282.8605 -4206.5799 LINE MINIMIZER BRACKET: DX 0.000125883 4.68281e-06 DU -1.13638 0.000112036 DUDX -18823.5 -208.2 486.493 LINE MINIMIZER REDUCING GRADIENT FROM 111151 TO 111.151 PRESSURE: 784 -4401.22 -50.3819 -14.6352 -50.3819 -4489.54 82.9727 -14.6352 82.9727 -3936.23 GPRESSURE: 784 -4339.27 -57.416 -15.1024 -54.1124 -4423.76 106.586 -15.5532 62.3757 -3873.14 ENERGY: 784 2988.3435 4085.9186 5806.2794 13.3290 -105377.3021 3532.6183 0.0000 0.0000 0.0000 -88950.8132 0.0000 -88950.8132 -88950.8132 0.0000 -4275.6636 -4212.0570 369451.9076 -4275.6636 -4212.0570 PRESSURE: 785 -4394.12 -46.573 -16.7354 -46.573 -4486.48 80.7084 -16.7354 80.7084 -3952.4 GPRESSURE: 785 -4338.16 -52.4996 -17.8134 -51.6149 -4421.11 104.464 -21.9319 59.3178 -3893.47 ENERGY: 785 2988.4155 4081.5836 5805.3653 13.3742 -105389.7316 3539.9119 0.0000 0.0000 0.0000 -88961.0811 0.0000 -88961.0811 -88961.0811 0.0000 -4277.6685 -4217.5813 369451.9076 -4277.6685 -4217.5813 PRESSURE: 786 -4406.4 -39.0482 -22.1436 -39.0482 -4506.22 75.0273 -22.1436 75.0273 -4013.24 GPRESSURE: 786 -4334.45 -43.0573 -23.7021 -46.7397 -4414.44 100.322 -35.2522 53.3145 -3935.19 ENERGY: 786 3015.2588 4085.9011 5803.8739 13.5433 -105415.1206 3558.8509 0.0000 0.0000 0.0000 -88937.6927 0.0000 -88937.6927 -88937.6927 0.0000 -4308.6207 -4228.0262 369451.9076 -4308.6207 -4228.0262 LINE MINIMIZER BRACKET: DX 0.000284829 0.000569659 DU -10.2679 23.3885 DUDX -61171.5 -10633 92361.2 PRESSURE: 787 -4393.79 -45.8159 -17.2272 -45.8159 -4486.87 80.2525 -17.2272 80.2525 -3956.94 GPRESSURE: 787 -4337.91 -51.5271 -18.4055 -51.1317 -4420.45 104.091 -23.2777 58.7527 -3897.73 ENERGY: 787 2989.5207 4081.2310 5805.1911 13.3868 -105392.3123 3541.5897 0.0000 0.0000 0.0000 -88961.3930 0.0000 -88961.3930 -88961.3930 0.0000 -4279.1979 -4218.6958 369451.9076 -4279.1979 -4218.6958 LINE MINIMIZER BRACKET: DX 5.85916e-05 0.000511067 DU -0.311888 23.7004 DUDX -10633 -162.389 92361.2 PRESSURE: 788 -4393.74 -45.1748 -17.6722 -45.1748 -4487.6 79.7857 -17.6722 79.7857 -3961.2 GPRESSURE: 788 -4337.6 -50.7045 -18.9259 -50.7264 -4419.97 103.71 -24.463 58.2014 -3901.43 ENERGY: 788 2990.7912 4081.0733 5805.0431 13.3987 -105394.5758 3543.1030 0.0000 0.0000 0.0000 -88961.1665 0.0000 -88961.1665 -88961.1665 0.0000 -4280.8489 -4219.6679 369451.9076 -4280.8489 -4219.6679 LINE MINIMIZER BRACKET: DX 5.85916e-05 5.11067e-05 DU -0.311888 0.226495 DUDX -10633 -162.389 8994.63 PRESSURE: 789 -4393.77 -45.7566 -17.267 -45.7566 -4486.93 80.1909 -17.267 80.1909 -3957.36 GPRESSURE: 789 -4337.88 -51.4502 -18.4537 -51.0968 -4420.41 104.037 -23.3914 58.6828 -3898.11 ENERGY: 789 2989.6349 4081.2089 5805.1762 13.3880 -105392.5422 3541.7389 0.0000 0.0000 0.0000 -88961.3953 0.0000 -88961.3953 -88961.3953 0.0000 -4279.3539 -4218.7972 369451.9076 -4279.3539 -4218.7972 LINE MINIMIZER BRACKET: DX 5.11067e-06 4.5996e-05 DU -0.00231718 0.228813 DUDX -162.389 752.668 8994.63 PRESSURE: 790 -4393.78 -45.776 -17.2532 -45.776 -4486.92 80.2114 -17.2532 80.2114 -3957.23 GPRESSURE: 790 -4337.89 -51.4752 -18.4371 -51.1082 -4420.43 104.055 -23.3547 58.7064 -3897.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2989.5990 4081.2156 5805.1808 13.3876 -105392.4739 3541.6923 0.0000 0.0000 0.0000 -88961.3986 0.0000 -88961.3986 -88961.3986 0.0000 -4279.3086 -4218.7693 369451.9076 -4279.3086 -4218.7693 LINE MINIMIZER BRACKET: DX 3.51597e-06 1.5947e-06 DU -0.005594 0.00327682 DUDX -162.389 467.095 752.668 PRESSURE: 791 -4393.78 -45.7819 -17.2502 -45.7819 -4486.91 80.2162 -17.2502 80.2162 -3957.19 GPRESSURE: 791 -4337.89 -51.4824 -18.4336 -51.1123 -4420.43 104.059 -23.346 58.7118 -3897.96 ENERGY: 791 2989.5900 4081.2173 5805.1820 13.3875 -105392.4570 3541.6806 0.0000 0.0000 0.0000 -88961.3995 0.0000 -88961.3995 -88961.3995 0.0000 -4279.2974 -4218.7623 369451.9076 -4279.2974 -4218.7623 LINE MINIMIZER BRACKET: DX 3.11699e-06 3.98978e-07 DU -0.00649709 0.000903086 DUDX -162.389 395.76 467.095 PRESSURE: 792 -4393.79 -45.7858 -17.2473 -45.7858 -4486.91 80.2181 -17.2473 80.2181 -3957.17 GPRESSURE: 792 -4337.9 -51.4874 -18.4302 -51.115 -4420.44 104.061 -23.3383 58.7143 -3897.93 ENERGY: 792 2989.5830 4081.2187 5805.1829 13.3875 -105392.4427 3541.6715 0.0000 0.0000 0.0000 -88961.3991 0.0000 -88961.3991 -88961.3991 0.0000 -4279.2876 -4218.7558 369451.9076 -4279.2876 -4218.7558 LINE MINIMIZER BRACKET: DX 3.11699e-07 3.98978e-07 DU -0.000448651 0.000903086 DUDX 339.985 395.76 467.095 PRESSURE: 793 -4393.78 -45.7819 -17.2502 -45.7819 -4486.91 80.2162 -17.2502 80.2162 -3957.19 GPRESSURE: 793 -4337.89 -51.4824 -18.4335 -51.1123 -4420.43 104.059 -23.346 58.7118 -3897.96 ENERGY: 793 2989.5900 4081.2173 5805.1820 13.3875 -105392.4570 3541.6806 0.0000 0.0000 0.0000 -88961.3995 0.0000 -88961.3995 -88961.3995 0.0000 -4279.2974 -4218.7623 369451.9076 -4279.2974 -4218.7623 LINE MINIMIZER REDUCING GRADIENT FROM 102644 TO 102.644 PRESSURE: 794 -4378.35 -47.7193 -18.3706 -47.7193 -4466 82.1317 -18.3706 82.1317 -3949.04 GPRESSURE: 794 -4341.6 -46.6735 -18.4102 -47.829 -4423.14 108.141 -24.8086 62.1297 -3910.52 ENERGY: 794 2978.3653 4071.2281 5804.0677 13.3697 -105399.3110 3547.0291 0.0000 0.0000 0.0000 -88985.2511 0.0000 -88985.2511 -88985.2511 0.0000 -4264.4598 -4225.0843 369451.9076 -4264.4598 -4225.0843 PRESSURE: 795 -4371.43 -49.5021 -19.7581 -49.5021 -4453.29 83.7857 -19.7581 83.7857 -3948.94 GPRESSURE: 795 -4345.08 -41.949 -18.5126 -44.5554 -4425.61 112.215 -26.4138 65.5754 -3923.19 ENERGY: 795 2974.5555 4064.9539 5803.0677 13.3729 -105406.4736 3553.6557 0.0000 0.0000 0.0000 -88996.8679 0.0000 -88996.8679 -88996.8679 0.0000 -4257.8854 -4231.2950 369451.9076 -4257.8854 -4231.2950 PRESSURE: 796 -4383.09 -52.653 -23.4417 -52.653 -4453.11 86.3517 -23.4417 86.3517 -3972.93 GPRESSURE: 796 -4351.35 -32.7977 -19.0747 -38.1271 -4430.45 120.425 -30.1444 72.5815 -3948.89 ENERGY: 796 2989.1119 4063.5710 5801.4164 13.4416 -105421.9828 3570.8474 0.0000 0.0000 0.0000 -88983.5945 0.0000 -88983.5945 -88983.5945 0.0000 -4269.7115 -4243.5640 369451.9076 -4269.7115 -4243.5640 LINE MINIMIZER BRACKET: DX 0.000293863 0.000587726 DU -11.6168 13.2734 DUDX -60805 -18953.6 64992.4 PRESSURE: 797 -4371.04 -50.2216 -20.4812 -50.2216 -4450.28 84.4996 -20.4812 84.4996 -3951.59 GPRESSURE: 797 -4346.55 -39.7747 -18.589 -43.0303 -4426.73 114.119 -27.196 67.2018 -3929.02 ENERGY: 797 2975.2738 4063.3276 5802.6498 13.3813 -105409.8563 3557.1108 0.0000 0.0000 0.0000 -88998.1129 0.0000 -88998.1129 -88998.1129 0.0000 -4257.6382 -4234.0989 369451.9076 -4257.6382 -4234.0989 LINE MINIMIZER BRACKET: DX 0.000134089 0.000453637 DU -1.24501 14.5184 DUDX -18953.6 160.483 64992.4 PRESSURE: 798 -4371 -50.1697 -20.4079 -50.1697 -4450.5 84.42 -20.4079 84.42 -3951.24 GPRESSURE: 798 -4346.41 -40.0101 -18.5819 -43.2014 -4426.61 113.919 -27.1181 67.0276 -3928.43 ENERGY: 798 2975.1327 4063.4553 5802.6905 13.3803 -105409.5114 3556.7530 0.0000 0.0000 0.0000 -88998.0995 0.0000 -88998.0995 -88998.0995 0.0000 -4257.5818 -4233.8149 369451.9076 -4257.5818 -4233.8149 LINE MINIMIZER BRACKET: DX 1.34089e-05 0.000453637 DU -0.0134814 14.5184 DUDX -1751.91 160.483 64992.4 PRESSURE: 799 -4371.04 -50.2211 -20.4787 -50.2211 -4450.3 84.4985 -20.4787 84.4985 -3951.55 GPRESSURE: 799 -4346.54 -39.8028 -18.5931 -43.0522 -4426.71 114.106 -27.1925 67.1912 -3928.96 ENERGY: 799 2975.2590 4063.3400 5802.6539 13.3812 -105409.8196 3557.0749 0.0000 0.0000 0.0000 -88998.1105 0.0000 -88998.1105 -88998.1105 0.0000 -4257.6295 -4234.0680 369451.9076 -4257.6295 -4234.0680 LINE MINIMIZER BRACKET: DX 1.34089e-06 0.000453637 DU -0.00240582 14.5184 DUDX -30.7885 160.483 64992.4 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 111847 TO 111.847 PRESSURE: 800 -4423.8 -54.1193 8.76262 -54.1193 -4467.13 79.3656 8.76262 79.3656 -3801.4 GPRESSURE: 800 -4364.04 -53.618 18.0923 -51.6522 -4414.92 108.454 27.5669 73.6626 -3760.98 TIMING: 800 CPU: 9.31581, 0.0114516/step Wall: 9.31581, 0.0114516/step, 0.0101792 hours remaining, 3719.773438 MB of memory 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 3142.1165 4070.7324 5801.5727 12.6271 -105478.1927 3536.4809 0.0000 0.0000 0.0000 -88914.6630 0.0000 -88914.6630 -88914.6630 0.0000 -4230.7780 -4179.9764 369451.9076 -4230.7780 -4179.9764 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 83.4475 DUDX -111847 -111847 193844 PRESSURE: 801 -4381.91 -53.7287 -8.29591 -53.7287 -4447.55 79.8623 -8.29591 79.8623 -3881.88 GPRESSURE: 801 -4350.19 -46.0583 -3.98695 -47.4831 -4418.03 108.854 -6.04576 66.2348 -3858.05 ENERGY: 801 2977.6827 4052.9149 5802.1095 13.0196 -105434.8738 3548.9608 0.0000 0.0000 0.0000 -89040.1862 0.0000 -89040.1862 -89040.1862 0.0000 -4237.1154 -4208.7593 369451.9076 -4237.1154 -4208.7593 LINE MINIMIZER BRACKET: DX 0.000750567 0.00129743 DU -42.0756 125.523 DUDX -111847 -104.49 193844 LINE MINIMIZER REDUCING GRADIENT FROM 95183.7 TO 95.1837 PRESSURE: 802 -4381.43 -50.1981 -13.3476 -50.1981 -4451.53 87.3213 -13.3476 87.3213 -3898.06 GPRESSURE: 802 -4352.27 -44.0727 -6.96367 -43.3179 -4426.06 114.189 -8.44756 73.0406 -3872.35 ENERGY: 802 2974.8133 4049.0045 5801.7424 13.0183 -105446.3214 3544.7160 0.0000 0.0000 0.0000 -89063.0268 0.0000 -89063.0268 -89063.0268 0.0000 -4243.6725 -4216.8937 369451.9076 -4243.6725 -4216.8937 PRESSURE: 803 -4382.09 -46.5501 -18.5006 -46.5501 -4456.64 94.9456 -18.5006 94.9456 -3915.75 GPRESSURE: 803 -4354.51 -41.9894 -10.0107 -39.0507 -4434.4 119.766 -10.9098 80.0937 -3887.33 ENERGY: 803 2976.0932 4046.7597 5801.4108 13.0361 -105457.8573 3540.6391 0.0000 0.0000 0.0000 -89079.9184 0.0000 -89079.9184 -89079.9184 0.0000 -4251.4916 -4225.4145 369451.9076 -4251.4916 -4225.4145 PRESSURE: 804 -4386.71 -38.8871 -29.2632 -38.8871 -4469.7 110.776 -29.2632 110.776 -3955.1 GPRESSURE: 804 -4359.34 -37.5102 -16.4845 -30.1791 -4451.49 131.729 -16.1895 95.0412 -3918.78 ENERGY: 804 2991.0902 4047.3318 5800.8541 13.1291 -105480.7946 3532.9790 0.0000 0.0000 0.0000 -89095.4104 0.0000 -89095.4104 -89095.4104 0.0000 -4270.5057 -4243.2021 369451.9076 -4270.5057 -4243.2021 PRESSURE: 805 -4408.99 -22.3624 -52.2714 -22.3624 -4508.35 144.763 -52.2714 144.763 -4050.68 GPRESSURE: 805 -4370.28 -27.5094 -30.6772 -11.3372 -4488.26 158.961 -27.8844 128.35 -3988.68 ENERGY: 805 3070.8136 4069.1004 5800.1698 13.5497 -105526.6984 3519.5759 0.0000 0.0000 0.0000 -89053.4890 0.0000 -89053.4890 -89053.4890 0.0000 -4322.6763 -4282.4064 369451.9076 -4322.6763 -4282.4064 LINE MINIMIZER BRACKET: DX 0.000543309 0.00108662 DU -15.492 41.9214 DUDX -50762.9 -6177.4 83475.4 PRESSURE: 806 -4388.14 -37.3151 -31.4894 -37.3151 -4472.8 114.05 -31.4894 114.05 -3963.63 GPRESSURE: 806 -4360.33 -36.5822 -17.8417 -28.3707 -4455 134.267 -17.3015 98.1777 -3925.33 ENERGY: 806 2996.0787 4048.2640 5800.7599 13.1570 -105485.3664 3531.5247 0.0000 0.0000 0.0000 -89095.5820 0.0000 -89095.5820 -89095.5820 0.0000 -4274.8556 -4246.8863 369451.9076 -4274.8556 -4246.8863 LINE MINIMIZER BRACKET: DX 0.000108662 0.000977957 DU -0.171576 42.093 DUDX -6177.4 2759.5 83475.4 PRESSURE: 807 -4387.64 -37.8296 -30.7834 -37.8296 -4471.8 113.013 -30.7834 113.013 -3960.88 GPRESSURE: 807 -4359.99 -36.8913 -17.4128 -28.9602 -4453.89 133.463 -16.9506 97.184 -3923.23 ENERGY: 807 2994.4204 4047.9378 5800.7892 13.1478 -105483.9028 3531.9844 0.0000 0.0000 0.0000 -89095.6232 0.0000 -89095.6232 -89095.6232 0.0000 -4273.4419 -4245.6998 369451.9076 -4273.4419 -4245.6998 LINE MINIMIZER BRACKET: DX 7.41047e-05 3.45572e-05 DU -0.212772 0.0411957 DUDX -6177.4 -83.4442 2759.5 LINE MINIMIZER REDUCING GRADIENT FROM 123576 TO 123.576 PRESSURE: 808 -4373.5 -38.2099 -24.8695 -38.2099 -4455.99 111.204 -24.8695 111.204 -3946.39 GPRESSURE: 808 -4366.85 -37.7014 -13.2593 -27.5648 -4462.02 126.858 -13.4558 91.6466 -3927.76 ENERGY: 808 2982.8296 4042.5962 5799.8996 13.1283 -105501.5546 3522.4551 0.0000 0.0000 0.0000 -89140.6457 0.0000 -89140.6457 -89140.6457 0.0000 -4258.6271 -4252.2060 369451.9076 -4258.6271 -4252.2060 PRESSURE: 809 -4363.2 -38.467 -19.1258 -38.467 -4443.96 109.676 -19.1258 109.676 -3936.01 GPRESSURE: 809 -4373.35 -38.4414 -9.38533 -26.0984 -4469.9 120.499 -10.2458 86.3105 -3932.51 ENERGY: 809 2978.5557 4042.0747 5799.1590 13.1312 -105519.1504 3513.9167 0.0000 0.0000 0.0000 -89172.3132 0.0000 -89172.3132 -89172.3132 0.0000 -4247.7212 -4258.5895 369451.9076 -4247.7212 -4258.5895 PRESSURE: 810 -4354.71 -38.856 -8.11719 -38.856 -4431.66 107.297 -8.11719 107.297 -3927.7 GPRESSURE: 810 -4385.98 -39.9015 -2.36169 -23.1813 -4485.25 108.291 -4.55316 76.038 -3942.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 2992.0548 4055.4535 5798.1273 13.2024 -105554.4723 3499.7261 0.0000 0.0000 0.0000 -89195.9083 0.0000 -89195.9083 -89195.9083 0.0000 -4238.0224 -4271.3852 369451.9076 -4238.0224 -4271.3852 PRESSURE: 811 -4385.33 -38.7804 11.8768 -38.7804 -4455.67 106.287 11.8768 106.287 -3960.42 GPRESSURE: 811 -4409.3 -41.9575 9.36666 -16.8015 -4514.88 86.5759 4.3329 57.8054 -3966.78 ENERGY: 811 3108.4717 4139.3906 5797.8415 13.5989 -105625.3976 3482.6094 0.0000 0.0000 0.0000 -89083.4855 0.0000 -89083.4855 -89083.4855 0.0000 -4267.1406 -4296.9863 369451.9076 -4267.1406 -4296.9863 LINE MINIMIZER BRACKET: DX 0.000835834 0.00167167 DU -23.5951 112.423 DUDX -60009.6 3524.22 131297 PRESSURE: 812 -4354.82 -38.8442 -9.17834 -38.8442 -4432.19 107.479 -9.17834 107.479 -3927.76 GPRESSURE: 812 -4384.72 -39.7798 -3.01343 -23.4931 -4483.75 109.468 -5.06922 77.0315 -3941.82 ENERGY: 812 2989.3764 4053.2526 5798.2035 13.1914 -105550.9261 3500.9746 0.0000 0.0000 0.0000 -89195.9277 0.0000 -89195.9277 -89195.9277 0.0000 -4238.2565 -4270.0952 369451.9076 -4238.2565 -4270.0952 LINE MINIMIZER BRACKET: DX 0.000752251 8.35834e-05 DU -23.6145 0.0193732 DUDX -60009.6 -2833.73 3524.22 PRESSURE: 813 -4354.74 -38.8486 -8.69071 -38.8486 -4431.94 107.399 -8.69071 107.399 -3927.74 GPRESSURE: 813 -4385.3 -39.8357 -2.71535 -23.3483 -4484.46 108.928 -4.83389 76.5762 -3942.35 ENERGY: 813 2990.5775 4054.2460 5798.1676 13.1963 -105552.5762 3500.3928 0.0000 0.0000 0.0000 -89195.9960 0.0000 -89195.9960 -89195.9960 0.0000 -4238.1399 -4270.7034 369451.9076 -4238.1399 -4270.7034 LINE MINIMIZER BRACKET: DX 3.86319e-05 4.49516e-05 DU -0.0682614 0.0876346 DUDX -2833.73 104.736 3524.22 LINE MINIMIZER REDUCING GRADIENT FROM 129845 TO 129.845 PRESSURE: 814 -4376.64 -41.3068 -18.7862 -41.3068 -4455.13 118.963 -18.7862 118.963 -3866.38 GPRESSURE: 814 -4425.57 -44.4829 -28.8794 -29.0814 -4515.43 121.363 -24.6201 90.3914 -3899.84 ENERGY: 814 2981.1416 4058.8499 5796.4030 12.9040 -105583.7482 3483.8692 0.0000 0.0000 0.0000 -89250.5805 0.0000 -89250.5805 -89250.5805 0.0000 -4232.7166 -4280.2773 369451.9076 -4232.7166 -4280.2773 PRESSURE: 815 -4417.12 -42.235 -30.1768 -42.235 -4499.9 132.449 -30.1768 132.449 -3834.79 GPRESSURE: 815 -4465.04 -48.8491 -55.585 -34.4145 -4547.19 134.835 -45.0337 104.967 -3866.31 ENERGY: 815 3041.8134 4084.8936 5795.0810 12.7820 -105615.1605 3472.0955 0.0000 0.0000 0.0000 -89208.4950 0.0000 -89208.4950 -89208.4950 0.0000 -4250.6074 -4292.8484 369451.9076 -4250.6074 -4292.8484 LINE MINIMIZER BRACKET: DX 0.000791877 0.000791877 DU -54.5845 42.0855 DUDX -129845 -7940.32 114599 PRESSURE: 816 -4379.85 -41.4343 -19.8957 -41.4343 -4458.64 120.229 -19.8957 120.229 -3861.89 GPRESSURE: 816 -4429.56 -44.8985 -31.5557 -29.5996 -4518.57 122.672 -26.6634 91.8207 -3896.09 ENERGY: 816 2984.0357 4060.4983 5796.2510 12.8841 -105586.8858 3482.4791 0.0000 0.0000 0.0000 -89250.7375 0.0000 -89250.7375 -89250.7375 0.0000 -4233.4619 -4281.4060 369451.9076 -4233.4619 -4281.4060 LINE MINIMIZER BRACKET: DX 7.91877e-05 0.000712689 DU -0.156994 42.2425 DUDX -7940.32 4281.02 114599 PRESSURE: 817 -4378.72 -41.3949 -19.5131 -41.3949 -4457.42 119.802 -19.5131 119.802 -3863.39 GPRESSURE: 817 -4428.18 -44.7598 -30.6389 -29.4259 -4517.5 122.231 -25.9623 91.3392 -3897.36 ENERGY: 817 2982.9678 4059.9109 5796.3024 12.8907 -105585.8088 3482.9489 0.0000 0.0000 0.0000 -89250.7881 0.0000 -89250.7881 -89250.7881 0.0000 -4233.1763 -4281.0117 369451.9076 -4233.1763 -4281.0117 LINE MINIMIZER BRACKET: DX 5.21261e-05 2.70615e-05 DU -0.207607 0.0506126 DUDX -7940.32 103.952 4281.02 LINE MINIMIZER REDUCING GRADIENT FROM 101558 TO 101.558 PRESSURE: 818 -4390.64 -39.2669 -22.8117 -39.2669 -4475.91 116.251 -22.8117 116.251 -3906 GPRESSURE: 818 -4436.76 -45.2287 -31.4169 -30.4846 -4524.29 118.821 -23.799 91.0289 -3929.5 ENERGY: 818 2973.4072 4056.3389 5795.1646 12.9139 -105601.2498 3477.3119 0.0000 0.0000 0.0000 -89286.1132 0.0000 -89286.1132 -89286.1132 0.0000 -4257.5163 -4296.8533 369451.9076 -4257.5163 -4296.8533 PRESSURE: 819 -4406 -36.9443 -26.3704 -36.9443 -4498.4 112.936 -26.3704 112.936 -3953.09 GPRESSURE: 819 -4445.04 -45.698 -32.1519 -31.516 -4531.07 115.548 -21.6152 90.8871 -3962.13 ENERGY: 819 2972.3472 4056.6311 5794.1331 13.0229 -105616.6774 3472.5591 0.0000 0.0000 0.0000 -89307.9840 0.0000 -89307.9840 -89307.9840 0.0000 -4285.8329 -4312.7503 369451.9076 -4285.8329 -4312.7503 PRESSURE: 820 -4447.43 -31.8266 -34.0622 -31.8266 -4555.37 106.953 -34.0622 106.953 -4060.97 GPRESSURE: 820 -4461.1 -46.7306 -33.3262 -33.5992 -4544.57 109.385 -17.0469 91.0389 -4029.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 2995.7795 4068.7983 5792.3953 13.4933 -105647.6599 3465.6842 0.0000 0.0000 0.0000 -89311.5093 0.0000 -89311.5093 -89311.5093 0.0000 -4354.5917 -4344.9177 369451.9076 -4354.5917 -4344.9177 PRESSURE: 821 -4572.19 -19.8916 -51.5685 -19.8916 -4718.06 97.331 -51.5685 97.331 -4330.89 GPRESSURE: 821 -4490.29 -49.1633 -34.6099 -37.8016 -4572.09 98.4641 -7.33346 92.9159 -4169.04 ENERGY: 821 3145.4363 4139.2434 5790.2663 15.4063 -105709.8164 3462.4116 0.0000 0.0000 0.0000 -89157.0525 0.0000 -89157.0525 -89157.0525 0.0000 -4540.3793 -4410.4721 369451.9076 -4540.3793 -4410.4721 LINE MINIMIZER BRACKET: DX 0.000825972 0.00165194 DU -3.52527 154.457 DUDX -36645 28332.2 158722 PRESSURE: 822 -4427.69 -34.1705 -30.653 -34.1705 -4528.63 109.463 -30.653 109.463 -4011.9 GPRESSURE: 822 -4454.22 -46.3139 -32.8896 -32.7353 -4538.69 112.015 -19.0869 90.9212 -3999.77 ENERGY: 822 2981.4059 4061.6154 5793.0966 13.2480 -105634.1888 3468.2420 0.0000 0.0000 0.0000 -89316.5809 0.0000 -89316.5809 -89316.5809 0.0000 -4322.7388 -4330.8931 369451.9076 -4322.7388 -4330.8931 LINE MINIMIZER BRACKET: DX 0.000467054 0.000358918 DU -8.59685 5.07158 DUDX -36645 84.9191 28332.2 LINE MINIMIZER REDUCING GRADIENT FROM 93372 TO 93.372 PRESSURE: 823 -4477.97 -38.9263 -26.3543 -38.9263 -4608.45 107.169 -26.3543 107.169 -4000.43 GPRESSURE: 823 -4480.3 -46.1501 -19.5495 -36.2053 -4584.87 112.056 -9.54028 99.1467 -3994.91 ENERGY: 823 2984.4241 4050.0471 5791.0516 13.1735 -105662.4999 3462.4884 0.0000 0.0000 0.0000 -89361.3152 0.0000 -89361.3152 -89361.3152 0.0000 -4362.2841 -4353.3612 369451.9076 -4362.2841 -4353.3612 PRESSURE: 824 -4539.81 -43.1846 -21.7388 -43.1846 -4703.29 104.558 -21.7388 104.558 -4005.86 GPRESSURE: 824 -4506.02 -46.1122 -6.02596 -39.8535 -4632.5 112.026 0.307693 107.502 -3994.29 ENERGY: 824 3025.4197 4051.8404 5789.3779 13.1773 -105690.9297 3459.5518 0.0000 0.0000 0.0000 -89351.5626 0.0000 -89351.5626 -89351.5626 0.0000 -4416.3196 -4377.6051 369451.9076 -4416.3196 -4377.6051 LINE MINIMIZER BRACKET: DX 0.000771244 0.000771244 DU -44.7343 9.75264 DUDX -93372 -22648.8 47934.8 PRESSURE: 825 -4496.53 -40.343 -24.8985 -40.343 -4637.27 106.399 -24.8985 106.399 -4000.4 GPRESSURE: 825 -4488.57 -46.1216 -15.2235 -37.3508 -4600.02 112.085 -6.40701 101.855 -3994.31 ENERGY: 825 2993.4393 4049.1730 5790.4737 13.1663 -105671.6297 3461.2391 0.0000 0.0000 0.0000 -89364.1383 0.0000 -89364.1383 -89364.1383 0.0000 -4378.0646 -4360.9668 369451.9076 -4378.0646 -4360.9668 LINE MINIMIZER BRACKET: DX 0.000247459 0.000523784 DU -2.82306 12.5757 DUDX -22648.8 11.2933 47934.8 LINE MINIMIZER REDUCING GRADIENT FROM 90417.8 TO 90.4178 PRESSURE: 826 -4507.71 -46.8752 -25.621 -46.8752 -4644.82 101.96 -25.621 101.96 -4028.16 GPRESSURE: 826 -4492.5 -48.6226 -18.8239 -40.7512 -4598 108.905 -11.6179 101.989 -4014.25 ENERGY: 826 2988.6210 4041.0788 5789.4731 13.0973 -105683.2591 3458.7410 0.0000 0.0000 0.0000 -89392.2478 0.0000 -89392.2478 -89392.2478 0.0000 -4393.5631 -4368.2484 369451.9076 -4393.5631 -4368.2484 PRESSURE: 827 -4521.97 -53.2299 -26.4249 -53.2299 -4655.26 97.4989 -26.4249 97.4989 -4059.32 GPRESSURE: 827 -4496.5 -51.0818 -22.387 -44.1106 -4595.84 105.641 -16.7832 102.122 -4034.75 ENERGY: 827 2989.5199 4035.8085 5788.5625 13.0530 -105695.0039 3456.8213 0.0000 0.0000 0.0000 -89411.2388 0.0000 -89411.2388 -89411.2388 0.0000 -4412.1828 -4375.6976 369451.9076 -4412.1828 -4375.6976 PRESSURE: 828 -4558.97 -65.7441 -28.3645 -65.7441 -4684.74 88.4839 -28.3645 88.4839 -4131.15 GPRESSURE: 828 -4504.01 -56.2257 -29.4744 -51.0452 -4591.03 98.8082 -27.0051 102.297 -4076.78 ENERGY: 828 3008.5187 4033.6885 5787.0174 13.0383 -105718.3536 3454.7105 0.0000 0.0000 0.0000 -89421.3802 0.0000 -89421.3802 -89421.3802 0.0000 -4458.2862 -4390.6086 369451.9076 -4458.2862 -4390.6086 PRESSURE: 829 -4668.48 -89.5361 -33.6874 -89.5361 -4779.45 70.6672 -33.6874 70.6672 -4313.92 GPRESSURE: 829 -4518.49 -67.0435 -43.391 -65.4124 -4580.78 84.3042 -47.0108 102.632 -4166.12 ENERGY: 829 3115.8680 4062.6693 5785.0738 13.3045 -105765.7097 3457.3797 0.0000 0.0000 0.0000 -89331.4144 0.0000 -89331.4144 -89331.4144 0.0000 -4587.2838 -4421.7974 369451.9076 -4587.2838 -4421.7974 LINE MINIMIZER BRACKET: DX 0.000725029 0.00145006 DU -10.1414 89.9657 DUDX -39632.8 11157.3 112930 PRESSURE: 830 -4549.76 -63.0109 -27.9084 -63.0109 -4677.17 90.5128 -27.9084 90.5128 -4114.11 GPRESSURE: 830 -4502.38 -55.0762 -27.9241 -49.5019 -4592.12 100.382 -24.7659 102.287 -4067.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 3002.3193 4033.1939 5787.3280 13.0330 -105713.1675 3454.9802 0.0000 0.0000 0.0000 -89422.3130 0.0000 -89422.3130 -89422.3130 0.0000 -4447.0139 -4387.2757 369451.9076 -4447.0139 -4387.2757 LINE MINIMIZER BRACKET: DX 0.000564173 0.000160856 DU -11.0742 0.932823 DUDX -39632.8 -113.536 11157.3 PRESSURE: 831 -4550.64 -63.2856 -27.9561 -63.2856 -4677.89 90.3082 -27.9561 90.3082 -4115.78 GPRESSURE: 831 -4502.53 -55.1905 -28.0817 -49.6576 -4592 100.223 -24.9933 102.287 -4068.27 ENERGY: 831 3002.8882 4033.2187 5787.2961 13.0334 -105713.6770 3454.9482 0.0000 0.0000 0.0000 -89422.2924 0.0000 -89422.2924 -89422.2924 0.0000 -4448.1050 -4387.5991 369451.9076 -4448.1050 -4387.5991 LINE MINIMIZER BRACKET: DX 0.000564173 1.60856e-05 DU -11.0742 0.0205568 DUDX -39632.8 -113.536 1013.38 PRESSURE: 832 -4549.84 -63.0369 -27.9113 -63.0369 -4677.23 90.49 -27.9113 90.49 -4114.27 GPRESSURE: 832 -4502.39 -55.086 -27.9379 -49.5165 -4592.09 100.364 -24.7868 102.285 -4067.42 ENERGY: 832 3002.3757 4033.1962 5787.3248 13.0331 -105713.2101 3454.9770 0.0000 0.0000 0.0000 -89422.3034 0.0000 -89422.3034 -89422.3034 0.0000 -4447.1140 -4387.2992 369451.9076 -4447.1140 -4387.2992 LINE MINIMIZER BRACKET: DX 0.000564173 1.60856e-06 DU -11.0742 0.00955203 DUDX -39632.8 -113.536 -0.855441 PRESSURE: 833 -4549.76 -63.0109 -27.9084 -63.0109 -4677.17 90.5128 -27.9084 90.5128 -4114.11 GPRESSURE: 833 -4502.38 -55.0762 -27.9241 -49.5019 -4592.12 100.382 -24.7659 102.287 -4067.33 ENERGY: 833 3002.3193 4033.1939 5787.3280 13.0330 -105713.1675 3454.9802 0.0000 0.0000 0.0000 -89422.3130 0.0000 -89422.3130 -89422.3130 0.0000 -4447.0139 -4387.2757 369451.9076 -4447.0139 -4387.2757 LINE MINIMIZER REDUCING GRADIENT FROM 82127.4 TO 82.1274 PRESSURE: 834 -4556.18 -55.76 -30.7931 -55.76 -4682.18 94.0595 -30.7931 94.0595 -4107.55 GPRESSURE: 834 -4512.01 -50.0383 -31.4066 -47.2021 -4592.2 96.145 -28.721 102.28 -4057.35 ENERGY: 834 2994.5667 4020.5526 5785.6433 12.9972 -105731.7079 3451.6684 0.0000 0.0000 0.0000 -89466.2797 0.0000 -89466.2797 -89466.2797 0.0000 -4448.6357 -4387.1842 369451.9076 -4448.6357 -4387.1842 PRESSURE: 835 -4572.13 -48.4971 -33.7883 -48.4971 -4696.9 98.4341 -33.7883 98.4341 -4112.01 GPRESSURE: 835 -4521.05 -45.2556 -34.5401 -45.0528 -4592.25 92.5088 -32.4966 102.777 -4048.17 ENERGY: 835 3005.6476 4015.6637 5784.2365 13.0849 -105750.2324 3450.3608 0.0000 0.0000 0.0000 -89481.2390 0.0000 -89481.2390 -89481.2390 0.0000 -4460.3496 -4387.1554 369451.9076 -4460.3496 -4387.1554 PRESSURE: 836 -4633.26 -34.2098 -40.2105 -34.2098 -4756.06 109.107 -40.2105 109.107 -4154.35 GPRESSURE: 836 -4538.08 -36.6053 -39.9938 -41.3663 -4592.75 86.4432 -39.6843 104.772 -4032.58 ENERGY: 836 3084.5560 4029.2240 5782.3007 13.6382 -105787.6579 3453.7069 0.0000 0.0000 0.0000 -89424.2320 0.0000 -89424.2320 -89424.2320 0.0000 -4514.5542 -4387.8024 369451.9076 -4514.5542 -4387.8024 LINE MINIMIZER BRACKET: DX 0.000710941 0.00142188 DU -14.9593 57.007 DUDX -41511.7 -812.409 81007.7 PRESSURE: 837 -4576.56 -47.0676 -34.4077 -47.0676 -4701.06 99.3945 -34.4077 99.3945 -4114.32 GPRESSURE: 837 -4522.89 -44.356 -35.1314 -44.6619 -4592.3 91.836 -33.2378 102.922 -4046.52 ENERGY: 837 3010.1278 4015.6182 5783.9895 13.1175 -105754.0069 3450.3383 0.0000 0.0000 0.0000 -89480.8155 0.0000 -89480.8155 -89480.8155 0.0000 -4463.9797 -4387.2375 369451.9076 -4463.9797 -4387.2375 LINE MINIMIZER BRACKET: DX 0.000710941 0.000142188 DU -14.9593 0.423469 DUDX -41511.7 -812.409 7341 PRESSURE: 838 -4572.6 -48.3431 -33.8621 -48.3431 -4697.34 98.5433 -33.8621 98.5433 -4112.24 GPRESSURE: 838 -4521.26 -45.1582 -34.6108 -45.0098 -4592.26 92.4436 -32.5844 102.799 -4047.99 ENERGY: 838 3006.0915 4015.6439 5784.2094 13.0882 -105750.6429 3450.3546 0.0000 0.0000 0.0000 -89481.2553 0.0000 -89481.2553 -89481.2553 0.0000 -4460.7255 -4387.1699 369451.9076 -4460.7255 -4387.1699 LINE MINIMIZER BRACKET: DX 1.52369e-05 0.000126951 DU -0.0163271 0.439796 DUDX -812.409 61.0642 7341 LINE MINIMIZER REDUCING GRADIENT FROM 100280 TO 100.28 PRESSURE: 839 -4554.79 -45.7704 -38.424 -45.7704 -4669.43 97.8114 -38.424 97.8114 -4080.65 GPRESSURE: 839 -4513.03 -43.1818 -37.3446 -45.0089 -4588.64 93.3233 -38.2851 101.025 -4033.93 ENERGY: 839 2998.8563 4005.6340 5782.4607 13.0127 -105772.7808 3449.6204 0.0000 0.0000 0.0000 -89523.1968 0.0000 -89523.1968 -89523.1968 0.0000 -4434.9585 -4378.5327 369451.9076 -4434.9585 -4378.5327 PRESSURE: 840 -4549.12 -43.592 -43.194 -43.592 -4653.72 97.6607 -43.194 97.6607 -4061.99 GPRESSURE: 840 -4505.67 -41.5418 -39.9771 -45.3319 -4585.54 94.6724 -43.8977 99.5902 -4021.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 3016.6738 4005.9396 5780.9860 12.9867 -105795.1200 3451.1431 0.0000 0.0000 0.0000 -89527.3907 0.0000 -89527.3907 -89527.3907 0.0000 -4421.6115 -4370.7639 369451.9076 -4421.6115 -4370.7639 PRESSURE: 841 -4573.68 -40.2177 -52.9006 -40.2177 -4659 99.4094 -52.9006 99.4094 -4062.91 GPRESSURE: 841 -4493.07 -39.0939 -44.7805 -46.737 -4581.15 98.9976 -54.6221 97.9666 -3998.48 ENERGY: 841 3127.4028 4037.9312 5778.8486 13.0731 -105840.0562 3460.8960 0.0000 0.0000 0.0000 -89421.9044 0.0000 -89421.9044 -89421.9044 0.0000 -4431.8630 -4357.5650 369451.9076 -4431.8630 -4357.5650 LINE MINIMIZER BRACKET: DX 0.000607132 0.00121426 DU -4.19395 105.486 DUDX -38028.5 24292.5 149395 PRESSURE: 842 -4549.89 -44.3911 -41.2775 -44.3911 -4658.39 97.6652 -41.2775 97.6652 -4067.71 GPRESSURE: 842 -4508.43 -42.1351 -38.9283 -45.1662 -4586.69 94.1062 -41.6839 100.125 -4025.92 ENERGY: 842 3006.7615 4004.5873 5781.5276 12.9911 -105786.3979 3450.2836 0.0000 0.0000 0.0000 -89530.2467 0.0000 -89530.2467 -89530.2467 0.0000 -4425.3284 -4373.6805 369451.9076 -4425.3284 -4373.6805 LINE MINIMIZER BRACKET: DX 0.000370776 0.000236356 DU -7.04992 2.85596 DUDX -38028.5 18.3694 24292.5 LINE MINIMIZER REDUCING GRADIENT FROM 73924.9 TO 73.9249 PRESSURE: 843 -4559.6 -65.0028 -27.9955 -65.0028 -4638.63 87.0968 -27.9955 87.0968 -4071.41 GPRESSURE: 843 -4530.48 -57.1853 -26.4904 -59.8086 -4607.17 83.3234 -30.4899 90.2662 -4039.87 ENERGY: 843 2998.1960 4006.2417 5779.9541 12.9025 -105810.7019 3451.2415 0.0000 0.0000 0.0000 -89562.1661 0.0000 -89562.1661 -89562.1661 0.0000 -4423.2146 -4392.5032 369451.9076 -4423.2146 -4392.5032 PRESSURE: 844 -4579.17 -85.7379 -14.7142 -85.7379 -4629.91 77.2629 -14.7142 77.2629 -4085.07 GPRESSURE: 844 -4554.07 -72.2203 -13.6667 -74.377 -4628.94 72.9484 -18.9159 80.7648 -4055.53 ENERGY: 844 3016.3635 4015.8909 5778.6657 12.9356 -105835.1574 3453.8350 0.0000 0.0000 0.0000 -89557.4668 0.0000 -89557.4668 -89557.4668 0.0000 -4431.3829 -4412.8473 369451.9076 -4431.3829 -4412.8473 LINE MINIMIZER BRACKET: DX 0.000680621 0.000680621 DU -31.9194 4.69938 DUDX -73924.9 -19996.3 33681.8 PRESSURE: 845 -4565.81 -72.6958 -23.0764 -72.6958 -4634.12 83.3372 -23.0764 83.3372 -4075.32 GPRESSURE: 845 -4539.15 -62.7756 -21.7893 -65.2299 -4615.13 79.4047 -26.2522 86.6759 -4045.48 ENERGY: 845 3001.8422 4008.8885 5779.4417 12.9006 -105819.8019 3452.0142 0.0000 0.0000 0.0000 -89564.7147 0.0000 -89564.7147 -89564.7147 0.0000 -4425.0808 -4399.9192 369451.9076 -4425.0808 -4399.9192 LINE MINIMIZER BRACKET: DX 0.000252964 0.000427657 DU -2.54857 7.24795 DUDX -19996.3 -17.4205 33681.8 LINE MINIMIZER REDUCING GRADIENT FROM 69792.7 TO 69.7927 PRESSURE: 846 -4545.68 -70.6222 -27.7768 -70.6222 -4610.35 88.1958 -27.7768 88.1958 -4058.74 GPRESSURE: 846 -4527.65 -60.6685 -27.3214 -62.9485 -4609.04 81.9317 -32.8267 90.4921 -4037.85 ENERGY: 846 2994.9503 4008.8754 5778.7017 12.8834 -105830.4201 3451.3890 0.0000 0.0000 0.0000 -89583.6203 0.0000 -89583.6203 -89583.6203 0.0000 -4404.9266 -4391.5138 369451.9076 -4404.9266 -4391.5138 PRESSURE: 847 -4527.56 -68.5325 -32.4516 -68.5325 -4588.83 93.2876 -32.4516 93.2876 -4044.47 GPRESSURE: 847 -4516.28 -58.6051 -32.7734 -60.6815 -4603.18 84.5796 -39.3432 94.4217 -4030.53 ENERGY: 847 2993.0245 4010.7247 5778.0299 12.9169 -105841.0581 3451.1246 0.0000 0.0000 0.0000 -89595.2374 0.0000 -89595.2374 -89595.2374 0.0000 -4386.9535 -4383.3325 369451.9076 -4386.9535 -4383.3325 PRESSURE: 848 -4497.77 -64.1857 -41.8835 -64.1857 -4552.35 103.978 -41.8835 103.978 -4023.22 GPRESSURE: 848 -4494.33 -54.4932 -43.5749 -56.0796 -4592 90.0033 -52.356 102.43 -4017.29 ENERGY: 848 3004.0225 4020.0296 5776.8925 13.1367 -105862.6064 3451.6720 0.0000 0.0000 0.0000 -89596.8530 0.0000 -89596.8530 -89596.8530 0.0000 -4357.7762 -4367.8721 369451.9076 -4357.7762 -4367.8721 PRESSURE: 849 -4462.65 -55.1548 -61.1046 -55.1548 -4505.52 127.743 -61.1046 127.743 -4009.27 GPRESSURE: 849 -4452.33 -46.7363 -64.7617 -47.0129 -4571.73 101.699 -78.2969 119.375 -3995.57 ENERGY: 849 3085.1062 4061.1891 5775.4560 14.1906 -105906.1372 3457.0476 0.0000 0.0000 0.0000 -89513.1477 0.0000 -89513.1477 -89513.1477 0.0000 -4325.8116 -4339.8785 369451.9076 -4325.8116 -4339.8785 LINE MINIMIZER BRACKET: DX 0.000646289 0.00129258 DU -1.61567 83.7053 DUDX -24866 19959.2 109388 PRESSURE: 850 -4509.98 -66.1124 -37.6889 -66.1124 -4567.52 99.1703 -37.6889 99.1703 -4031.45 GPRESSURE: 850 -4503.98 -56.2844 -38.8015 -58.1041 -4596.92 87.5983 -46.59 98.8748 -4022.94 TIMING: 850 CPU: 9.86592, 0.0110022/step Wall: 9.86592, 0.0110021/step, 0.00962687 hours remaining, 3719.773438 MB of memory 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 2996.6955 4014.9706 5777.3638 13.0139 -105853.0073 3451.2521 0.0000 0.0000 0.0000 -89599.7114 0.0000 -89599.7114 -89599.7114 0.0000 -4369.6483 -4374.6135 369451.9076 -4369.6483 -4374.6135 LINE MINIMIZER BRACKET: DX 0.000359113 0.000287175 DU -4.47404 2.85838 DUDX -24866 53.0736 19959.2 LINE MINIMIZER REDUCING GRADIENT FROM 57649.3 TO 57.6493 PRESSURE: 851 -4496.28 -60.1632 -33.8632 -60.1632 -4566.21 94.4049 -33.8632 94.4049 -4011.95 GPRESSURE: 851 -4505.1 -55.6639 -34.4658 -56.6169 -4604.4 87.8844 -45.3956 96.0808 -4023.08 ENERGY: 851 2986.8388 4017.7420 5775.9404 13.0001 -105873.2352 3450.6694 0.0000 0.0000 0.0000 -89629.0445 0.0000 -89629.0445 -89629.0445 0.0000 -4358.1477 -4377.5289 369451.9076 -4358.1477 -4377.5289 PRESSURE: 852 -4488.94 -53.86 -30.0874 -53.86 -4571.81 90.0755 -30.0874 90.0755 -3999.14 GPRESSURE: 852 -4506.3 -54.9205 -30.1974 -55.07 -4612.06 88.3264 -44.2935 93.492 -4023.64 ENERGY: 852 2988.3200 4026.3877 5774.6919 13.0139 -105893.6057 3451.1836 0.0000 0.0000 0.0000 -89640.0085 0.0000 -89640.0085 -89640.0085 0.0000 -4353.2972 -4380.6663 369451.9076 -4353.2972 -4380.6663 PRESSURE: 853 -4494 -40.1239 -22.772 -40.1239 -4604.01 82.605 -22.772 82.605 -3994.24 GPRESSURE: 853 -4509.61 -52.902 -21.9807 -51.668 -4628.2 89.6513 -42.5257 88.8344 -4026.52 ENERGY: 853 3025.4547 4061.1767 5772.7291 13.1240 -105935.2542 3455.4706 0.0000 0.0000 0.0000 -89607.2992 0.0000 -89607.2992 -89607.2992 0.0000 -4364.0840 -4388.1089 369451.9076 -4364.0840 -4388.1089 LINE MINIMIZER BRACKET: DX 0.000668175 0.00133635 DU -10.964 32.7093 DUDX -30262.7 -2881.35 51922.3 PRESSURE: 854 -4488.3 -52.5616 -29.371 -52.5616 -4573.82 89.2201 -29.371 89.2201 -3997.44 GPRESSURE: 854 -4506.62 -54.7597 -29.3851 -54.7559 -4613.67 88.3971 -44.1197 92.954 -4023.85 ENERGY: 854 2989.9799 4028.8193 5774.4634 13.0200 -105897.7557 3451.4171 0.0000 0.0000 0.0000 -89640.0559 0.0000 -89640.0559 -89640.0559 0.0000 -4353.1875 -4381.3814 369451.9076 -4353.1875 -4381.3814 LINE MINIMIZER BRACKET: DX 0.000133635 0.00120271 DU -0.0474599 32.7568 DUDX -2881.35 2595.57 51922.3 PRESSURE: 855 -4488.51 -53.1261 -29.702 -53.1261 -4572.85 89.5992 -29.702 89.5992 -3998.15 GPRESSURE: 855 -4506.44 -54.8239 -29.7584 -54.8865 -4612.91 88.3703 -44.2113 93.1936 -4023.75 ENERGY: 855 2989.1938 4027.7210 5774.5631 13.0172 -105895.9002 3451.3091 0.0000 0.0000 0.0000 -89640.0960 0.0000 -89640.0960 -89640.0960 0.0000 -4353.1721 -4381.0349 369451.9076 -4353.1721 -4381.0349 LINE MINIMIZER BRACKET: DX 7.48596e-05 5.87754e-05 DU -0.0875513 0.0400914 DUDX -2881.35 186.658 2595.57 PRESSURE: 856 -4488.55 -53.1952 -29.7336 -53.1952 -4572.75 89.6541 -29.7336 89.6541 -3998.24 GPRESSURE: 856 -4506.43 -54.8285 -29.7956 -54.9 -4612.84 88.3731 -44.2121 93.2306 -4023.73 ENERGY: 856 2989.1000 4027.5844 5774.5758 13.0169 -105895.6722 3451.2959 0.0000 0.0000 0.0000 -89640.0992 0.0000 -89640.0992 -89640.0992 0.0000 -4353.1823 -4380.9991 369451.9076 -4353.1823 -4380.9991 LINE MINIMIZER BRACKET: DX 6.73736e-05 7.48596e-06 DU -0.0907005 0.0031492 DUDX -2881.35 -120.165 186.658 PRESSURE: 857 -4488.55 -53.1908 -29.73 -53.1908 -4572.76 89.6487 -29.73 89.6487 -3998.23 GPRESSURE: 857 -4506.43 -54.8313 -29.7915 -54.9015 -4612.85 88.3735 -44.2118 93.227 -4023.73 ENERGY: 857 2989.1103 4027.5995 5774.5744 13.0169 -105895.6959 3451.2974 0.0000 0.0000 0.0000 -89640.0974 0.0000 -89640.0974 -89640.0974 0.0000 -4353.1795 -4381.0015 369451.9076 -4353.1795 -4381.0015 LINE MINIMIZER BRACKET: DX 6.73736e-05 8.31615e-07 DU -0.0907005 0.00182996 DUDX -2881.35 -120.165 -86.1026 PRESSURE: 858 -4488.55 -53.1952 -29.7336 -53.1952 -4572.75 89.6541 -29.7336 89.6541 -3998.24 GPRESSURE: 858 -4506.43 -54.8285 -29.7956 -54.9 -4612.84 88.373 -44.2121 93.2306 -4023.73 ENERGY: 858 2989.1000 4027.5844 5774.5758 13.0169 -105895.6722 3451.2959 0.0000 0.0000 0.0000 -89640.0992 0.0000 -89640.0992 -89640.0992 0.0000 -4353.1823 -4380.9991 369451.9076 -4353.1823 -4380.9991 LINE MINIMIZER REDUCING GRADIENT FROM 48222.2 TO 48.2222 PRESSURE: 859 -4488.72 -55.5689 -31.8304 -55.5689 -4582.01 96.2471 -31.8304 96.2471 -4043.75 GPRESSURE: 859 -4507.33 -59.0731 -27.1698 -57.9451 -4614.38 93.3196 -43.0886 98.5381 -4066.04 ENERGY: 859 2984.8418 4028.2215 5773.2934 12.9085 -105914.7102 3451.8829 0.0000 0.0000 0.0000 -89663.5621 0.0000 -89663.5621 -89663.5621 0.0000 -4371.4914 -4395.9138 369451.9076 -4371.4914 -4395.9138 LDB: ============= START OF LOAD BALANCING ============== 11.9467 LDB: ============== END OF LOAD BALANCING =============== 11.9468 LDB: =============== DONE WITH MIGRATION ================ 11.9478 Info: useSync: 1 useProxySync: 0 PRESSURE: 860 -4494.21 -57.701 -33.7064 -57.701 -4596.61 102.822 -33.7064 102.822 -4095.99 GPRESSURE: 860 -4508.57 -63.2209 -24.3083 -60.855 -4616.06 98.2809 -41.6878 103.904 -4109.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 2993.2152 4034.0560 5772.1471 12.8934 -105933.8862 3453.3373 0.0000 0.0000 0.0000 -89668.2372 0.0000 -89668.2372 -89668.2372 0.0000 -4395.6051 -4411.4752 369451.9076 -4395.6051 -4411.4752 PRESSURE: 861 -4521.86 -61.0803 -36.6847 -61.0803 -4642.06 115.668 -36.6847 115.668 -4220.72 GPRESSURE: 861 -4512.75 -71.0607 -17.847 -66.1892 -4620.16 108.124 -38.0634 114.615 -4201.51 ENERGY: 861 3048.3085 4061.3841 5770.2619 13.1567 -105972.9023 3458.8434 0.0000 0.0000 0.0000 -89620.9477 0.0000 -89620.9477 -89620.9477 0.0000 -4461.5469 -4444.8093 369451.9076 -4461.5469 -4444.8093 LINE MINIMIZER BRACKET: DX 0.000677855 0.00135571 DU -4.67515 47.2895 DUDX -20716.5 6978.48 62964 PRESSURE: 862 -4492.29 -57.1904 -33.296 -57.1904 -4592.39 101.158 -33.296 101.158 -4082.23 GPRESSURE: 862 -4508.19 -62.1899 -25.0901 -60.1358 -4615.57 97.0157 -42.1029 102.538 -4098.67 ENERGY: 862 2989.9150 4032.0983 5772.4226 12.8882 -105929.0279 3452.8901 0.0000 0.0000 0.0000 -89668.8138 0.0000 -89668.8138 -89668.8138 0.0000 -4388.9703 -4407.4770 369451.9076 -4388.9703 -4407.4770 LINE MINIMIZER BRACKET: DX 0.000507396 0.000170459 DU -5.25171 0.576561 DUDX -20716.5 -4.19787 6978.48 LINE MINIMIZER REDUCING GRADIENT FROM 61500.3 TO 61.5003 PRESSURE: 863 -4522.6 -58.618 -38.1169 -58.618 -4615.54 100.429 -38.1169 100.429 -4080.8 GPRESSURE: 863 -4534.58 -64.0143 -31.8085 -63.898 -4624.19 94.644 -47.5775 98.0018 -4095.09 ENERGY: 863 2987.0176 4030.7341 5771.0214 12.7677 -105948.5715 3452.6879 0.0000 0.0000 0.0000 -89694.3428 0.0000 -89694.3428 -89694.3428 0.0000 -4406.3167 -4417.9544 369451.9076 -4406.3167 -4417.9544 PRESSURE: 864 -4559.24 -59.7748 -42.9064 -59.7748 -4645.17 100.065 -42.9064 100.065 -4087.06 GPRESSURE: 864 -4561.38 -65.6282 -38.341 -67.3872 -4633.09 92.4432 -52.9333 93.6349 -4093.33 ENERGY: 864 2996.0162 4034.8669 5769.8170 12.8083 -105968.5307 3453.4935 0.0000 0.0000 0.0000 -89701.5289 0.0000 -89701.5289 -89701.5289 0.0000 -4430.4883 -4429.2637 369451.9076 -4430.4883 -4429.2637 PRESSURE: 865 -4651.56 -61.6118 -52.3073 -61.6118 -4722.91 100.491 -52.3073 100.491 -4121.66 GPRESSURE: 865 -4616.24 -68.5935 -50.803 -73.951 -4650.83 88.7439 -63.2357 85.5837 -4094.25 ENERGY: 865 3049.7933 4059.5526 5768.0059 13.3531 -106009.1284 3458.1386 0.0000 0.0000 0.0000 -89660.2849 0.0000 -89660.2849 -89660.2849 0.0000 -4498.7099 -4453.7711 369451.9076 -4498.7099 -4453.7711 LINE MINIMIZER BRACKET: DX 0.000566057 0.00113211 DU -7.18611 41.244 DUDX -28865.1 3760.49 69091.3 PRESSURE: 866 -4554.75 -59.6538 -42.3704 -59.6538 -4641.52 100.09 -42.3704 100.09 -4085.97 GPRESSURE: 866 -4558.32 -65.4505 -37.6123 -66.9977 -4632.12 92.6864 -52.3373 94.1244 -4093.45 ENERGY: 866 2994.3857 4034.1170 5769.9446 12.7956 -105966.2625 3453.3504 0.0000 0.0000 0.0000 -89701.6693 0.0000 -89701.6693 -89701.6693 0.0000 -4427.4160 -4427.9639 369451.9076 -4427.4160 -4427.9639 LINE MINIMIZER BRACKET: DX 0.000501378 6.4679e-05 DU -7.32651 0.140401 DUDX -28865.1 32.549 3760.49 LINE MINIMIZER REDUCING GRADIENT FROM 55259.9 TO 55.2599 PRESSURE: 867 -4558.47 -57.3959 -36.0819 -57.3959 -4666.55 99.1819 -36.0819 99.1819 -4117.02 GPRESSURE: 867 -4558.75 -63.3029 -38.0356 -66.0871 -4642.79 96.3297 -48.7079 92.6927 -4113.94 ENERGY: 867 2990.9716 4028.6311 5768.4664 12.8850 -105980.1510 3452.8379 0.0000 0.0000 0.0000 -89726.3590 0.0000 -89726.3590 -89726.3590 0.0000 -4447.3473 -4438.4943 369451.9076 -4447.3473 -4438.4943 PRESSURE: 868 -4567.88 -55.1874 -29.5579 -55.1874 -4697.43 98.1533 -29.5579 98.1533 -4154 GPRESSURE: 868 -4559.43 -61.0999 -38.0951 -65.1613 -4653.37 99.7607 -44.7669 91.0574 -4134.9 ENERGY: 868 2998.1269 4026.9917 5767.1055 12.9881 -105994.2415 3453.2780 0.0000 0.0000 0.0000 -89735.7512 0.0000 -89735.7512 -89735.7512 0.0000 -4473.1031 -4449.2325 369451.9076 -4473.1031 -4449.2325 PRESSURE: 869 -4603.87 -50.9595 -16.2668 -50.9595 -4777.22 96.3278 -16.2668 96.3278 -4245.53 GPRESSURE: 869 -4561.65 -56.5879 -37.5151 -63.2706 -4674.73 106.537 -36.3494 87.7441 -4177.95 ENERGY: 869 3044.1277 4035.2137 5764.7441 13.2355 -106023.1469 3457.0249 0.0000 0.0000 0.0000 -89708.8011 0.0000 -89708.8011 -89708.8011 0.0000 -4542.2079 -4471.4416 369451.9076 -4542.2079 -4471.4416 LINE MINIMIZER BRACKET: DX 0.000584706 0.00116941 DU -9.39214 26.9501 DUDX -29160.3 -3082.66 49044 PRESSURE: 870 -4570.42 -54.7674 -28.2378 -54.7674 -4704.32 97.9668 -28.2378 97.9668 -4162.13 GPRESSURE: 870 -4559.58 -60.6701 -38.0762 -64.9877 -4655.48 100.452 -43.9511 90.7402 -4139.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 3000.8257 4027.1246 5766.8476 13.0104 -105997.0889 3453.4805 0.0000 0.0000 0.0000 -89735.8001 0.0000 -89735.8001 -89735.8001 0.0000 -4478.9585 -4451.4094 369451.9076 -4478.9585 -4451.4094 LINE MINIMIZER BRACKET: DX 0.000116941 0.00105247 DU -0.0489144 26.999 DUDX -3082.66 2130.71 49044 PRESSURE: 871 -4569.34 -54.9527 -28.7831 -54.9527 -4701.41 98.0341 -28.7831 98.0341 -4158.71 GPRESSURE: 871 -4559.53 -60.8591 -38.0778 -65.0709 -4654.6 100.152 -44.2858 90.862 -4137.39 ENERGY: 871 2999.6463 4027.0504 5766.9548 13.0010 -105995.9049 3453.3913 0.0000 0.0000 0.0000 -89735.8611 0.0000 -89735.8611 -89735.8611 0.0000 -4476.4904 -4450.5062 369451.9076 -4476.4904 -4450.5062 LINE MINIMIZER BRACKET: DX 6.80654e-05 4.88757e-05 DU -0.109943 0.0610289 DUDX -3082.66 -48.245 2130.71 LINE MINIMIZER REDUCING GRADIENT FROM 59290.2 TO 59.2902 PRESSURE: 872 -4580.17 -48.9139 -28.5368 -48.9139 -4703.7 102.889 -28.5368 102.889 -4173.32 GPRESSURE: 872 -4568.61 -55.9302 -37.3284 -59.4479 -4657.31 104.738 -40.6593 94.2398 -4145.07 ENERGY: 872 2997.1540 4018.5596 5765.1977 12.8361 -106008.0602 3454.2854 0.0000 0.0000 0.0000 -89760.0275 0.0000 -89760.0275 -89760.0275 0.0000 -4485.7290 -4456.9955 369451.9076 -4485.7290 -4456.9955 PRESSURE: 873 -4597.25 -42.9074 -28.3455 -42.9074 -4711.8 107.704 -28.3455 107.704 -4193.96 GPRESSURE: 873 -4578.24 -51.1858 -36.38 -53.9895 -4660.05 109.22 -36.855 97.5026 -4153.29 ENERGY: 873 3005.1246 4014.4659 5763.5945 12.7492 -106020.4182 3456.1066 0.0000 0.0000 0.0000 -89768.3774 0.0000 -89768.3774 -89768.3774 0.0000 -4501.0059 -4463.8593 369451.9076 -4501.0059 -4463.8593 PRESSURE: 874 -4650.33 -30.5514 -28.0601 -30.5514 -4746.17 117.299 -28.0601 117.299 -4254.02 GPRESSURE: 874 -4599.31 -41.7768 -33.861 -43.1872 -4666.33 117.975 -28.62 103.808 -4171.94 ENERGY: 874 3052.5712 4019.4254 5760.8474 12.8094 -106046.2200 3462.5549 0.0000 0.0000 0.0000 -89738.0117 0.0000 -89738.0117 -89738.0117 0.0000 -4550.1698 -4479.1952 369451.9076 -4550.1698 -4479.1952 LINE MINIMIZER BRACKET: DX 0.000540396 0.00108079 DU -8.34994 30.3657 DUDX -30167.2 -1009.7 57466.3 PRESSURE: 875 -4601.44 -41.74 -28.3058 -41.74 -4714.18 108.662 -28.3058 108.662 -4198.87 GPRESSURE: 875 -4580.25 -50.2855 -36.1641 -52.9541 -4660.66 110.105 -36.0639 98.1417 -4155.06 ENERGY: 875 3007.9764 4014.1740 5763.2923 12.7412 -106022.9566 3456.5826 0.0000 0.0000 0.0000 -89768.1901 0.0000 -89768.1901 -89768.1901 0.0000 -4504.8302 -4465.3216 369451.9076 -4504.8302 -4465.3216 LINE MINIMIZER BRACKET: DX 0.000540396 0.000108079 DU -8.34994 0.187322 DUDX -30167.2 -1009.7 4827.18 PRESSURE: 876 -4598.02 -42.688 -28.3336 -42.688 -4712.2 107.902 -28.3336 107.902 -4194.84 GPRESSURE: 876 -4578.62 -51.0147 -36.3376 -53.7925 -4660.14 109.404 -36.7062 97.6425 -4153.61 ENERGY: 876 3005.6180 4014.3990 5763.5384 12.7475 -106020.8817 3456.1914 0.0000 0.0000 0.0000 -89768.3874 0.0000 -89768.3874 -89768.3874 0.0000 -4501.6884 -4464.1240 369451.9076 -4501.6884 -4464.1240 LINE MINIMIZER BRACKET: DX 1.98929e-05 8.81863e-05 DU -0.00997424 0.197296 DUDX -1009.7 64.4066 4827.18 PRESSURE: 877 -4597.95 -42.7151 -28.3352 -42.7151 -4712.16 107.88 -28.3352 107.88 -4194.76 GPRESSURE: 877 -4578.59 -51.0368 -36.3426 -53.8171 -4660.13 109.384 -36.7215 97.6268 -4153.58 ENERGY: 877 3005.5680 4014.4054 5763.5440 12.7477 -106020.8356 3456.1829 0.0000 0.0000 0.0000 -89768.3877 0.0000 -89768.3877 -89768.3877 0.0000 -4501.6200 -4464.0979 369451.9076 -4501.6200 -4464.0979 LINE MINIMIZER BRACKET: DX 1.79036e-05 1.98929e-06 DU -0.0102158 0.000241535 DUDX -1009.7 -42.9904 64.4066 LINE MINIMIZER REDUCING GRADIENT FROM 57349.1 TO 57.3491 PRESSURE: 878 -4589.3 -52.425 -28.651 -52.425 -4713.65 105.6 -28.651 105.6 -4181.4 GPRESSURE: 878 -4567.85 -56.1573 -36.5964 -59.765 -4673.13 107.659 -32.6794 96.2119 -4139.85 ENERGY: 878 3002.0481 4008.6656 5761.9005 12.6668 -106033.7212 3457.4917 0.0000 0.0000 0.0000 -89790.9486 0.0000 -89790.9486 -89790.9486 0.0000 -4494.7841 -4460.2764 369451.9076 -4494.7841 -4460.2764 PRESSURE: 879 -4586.44 -61.8091 -28.3533 -61.8091 -4720.82 103.372 -28.3533 103.372 -4174.17 GPRESSURE: 879 -4557.66 -61.1516 -36.4125 -65.5618 -4686.42 105.888 -28.1852 94.7565 -4127.07 ENERGY: 879 3010.2756 4006.4905 5760.4093 12.6881 -106046.8691 3459.6393 0.0000 0.0000 0.0000 -89797.3663 0.0000 -89797.3663 -89797.3663 0.0000 -4493.8087 -4457.0464 369451.9076 -4493.8087 -4457.0464 LDB: ============= START OF LOAD BALANCING ============== 12.1665 LDB: Largest compute 3636 load 0.024481 is 12.6% of average load 0.194946 LDB: Average compute 0.005169 is 2.7% of average load 0.194946 LDB: TIME 12.1696 LOAD: AVG 0.194946 MAX 0.21212 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3719.77 MB LDB: TIME 12.1712 LOAD: AVG 0.194946 MAX 0.21212 PROXIES: TOTAL 1264 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3719.77 MB LDB: TIME 12.1791 LOAD: AVG 0.194946 MAX 0.204425 PROXIES: TOTAL 1258 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3719.77 MB LDB: ============== END OF LOAD BALANCING =============== 12.1812 LDB: =============== DONE WITH MIGRATION ================ 12.1842 Info: useSync: 1 useProxySync: 0 PRESSURE: 880 -4598.25 -79.9587 -26.2584 -79.9587 -4751.59 99.3096 -26.2584 99.3096 -4178.23 GPRESSURE: 880 -4539.11 -71.1099 -35.043 -77.0531 -4713.33 102.519 -18.1812 91.9865 -4104.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 3061.9418 4012.8487 5757.8779 13.0245 -106073.8788 3466.4592 0.0000 0.0000 0.0000 -89761.7267 0.0000 -89761.7267 -89761.7267 0.0000 -4509.3542 -4452.2950 369451.9076 -4509.3542 -4452.2950 LINE MINIMIZER BRACKET: DX 0.000533117 0.00106623 DU -6.4177 35.6396 DUDX -27048.6 3232.17 63778.3 PRESSURE: 881 -4586.48 -60.8412 -28.3924 -60.8412 -4719.77 103.596 -28.3924 103.596 -4174.68 GPRESSURE: 881 -4558.72 -60.6407 -36.4327 -64.9668 -4684.98 106.067 -28.6599 94.9049 -4128.41 ENERGY: 881 3008.8494 4006.5519 5760.5599 12.6811 -106045.4738 3459.3723 0.0000 0.0000 0.0000 -89797.4591 0.0000 -89797.4591 -89797.4591 0.0000 -4493.6437 -4457.3687 369451.9076 -4493.6437 -4457.3687 LINE MINIMIZER BRACKET: DX 0.000476696 5.6421e-05 DU -6.51057 0.0928659 DUDX -27048.6 28.0415 3232.17 LINE MINIMIZER REDUCING GRADIENT FROM 53922.7 TO 53.9227 PRESSURE: 882 -4583.06 -62.0644 -26.1105 -62.0644 -4705.31 112.647 -26.1105 112.647 -4192.29 GPRESSURE: 882 -4556.55 -57.1339 -37.7805 -63.5961 -4684.78 113.633 -27.1841 103.195 -4145.43 ENERGY: 882 3004.9783 4003.3646 5759.2019 12.7763 -106061.4975 3461.5496 0.0000 0.0000 0.0000 -89819.6269 0.0000 -89819.6269 -89819.6269 0.0000 -4493.5533 -4462.2548 369451.9076 -4493.5533 -4462.2548 PRESSURE: 883 -4584.63 -63.3151 -23.6274 -63.3151 -4695.62 121.907 -23.6274 121.907 -4215.28 GPRESSURE: 883 -4554.82 -53.7337 -38.909 -62.3302 -4684.67 121.249 -25.5147 111.545 -4163.44 ENERGY: 883 3010.2914 4003.2461 5757.9506 12.8933 -106077.7271 3464.4381 0.0000 0.0000 0.0000 -89828.9076 0.0000 -89828.9076 -89828.9076 0.0000 -4498.5095 -4467.6438 369451.9076 -4498.5095 -4467.6438 PRESSURE: 884 -4602.82 -65.3829 -18.3522 -65.3829 -4690.88 140.807 -18.3522 140.807 -4276.91 GPRESSURE: 884 -4552.7 -46.7402 -40.7919 -59.5933 -4685.05 136.415 -21.9117 128.203 -4201.92 ENERGY: 884 3048.5027 4012.2039 5755.7724 13.1941 -106110.7880 3472.3680 0.0000 0.0000 0.0000 -89808.7469 0.0000 -89808.7469 -89808.7469 0.0000 -4523.5351 -4479.8886 369451.9076 -4523.5351 -4479.8886 LINE MINIMIZER BRACKET: DX 0.000529618 0.00105924 DU -9.28073 20.1608 DUDX -29629.3 -5320.81 43386.5 PRESSURE: 885 -4585.62 -63.5675 -23.1053 -63.5675 -4694.14 123.927 -23.1053 123.927 -4221.01 GPRESSURE: 885 -4554.48 -52.9831 -39.1734 -62.0443 -4684.66 122.889 -25.1767 113.347 -4167.5 ENERGY: 885 3012.6752 4003.6284 5757.6916 12.9218 -106081.2937 3465.1643 0.0000 0.0000 0.0000 -89829.2125 0.0000 -89829.2125 -89829.2125 0.0000 -4500.2570 -4468.8791 369451.9076 -4500.2570 -4468.8791 LINE MINIMIZER BRACKET: DX 0.000115709 0.000943526 DU -0.304852 20.4656 DUDX -5320.81 -6.61546 43386.5 LINE MINIMIZER REDUCING GRADIENT FROM 61168.1 TO 61.1681 PRESSURE: 886 -4578.09 -69.2718 -21.3032 -69.2718 -4686.63 118.792 -21.3032 118.792 -4190.8 GPRESSURE: 886 -4551.44 -56.2233 -36.0796 -67.3453 -4686.19 118.025 -23.9938 108.514 -4148.83 ENERGY: 886 3009.5088 4000.4737 5756.3121 12.7013 -106098.1541 3466.7590 0.0000 0.0000 0.0000 -89852.3991 0.0000 -89852.3991 -89852.3991 0.0000 -4485.1740 -4462.1515 369451.9076 -4485.1740 -4462.1515 PRESSURE: 887 -4575.88 -74.8152 -19.5886 -74.8152 -4684.5 113.634 -19.5886 113.634 -4166.49 GPRESSURE: 887 -4548.76 -59.4183 -33.1315 -72.5659 -4687.95 113.095 -22.9994 103.585 -4130.97 ENERGY: 887 3014.8769 4000.5703 5755.0806 12.5335 -106115.3373 3469.0835 0.0000 0.0000 0.0000 -89863.1926 0.0000 -89863.1926 -89863.1926 0.0000 -4475.6255 -4455.8948 369451.9076 -4475.6255 -4455.8948 PRESSURE: 888 -4586.8 -85.4955 -15.8386 -85.4955 -4696.39 103.757 -15.8386 103.757 -4135.09 GPRESSURE: 888 -4543.86 -65.6834 -27.0627 -82.8148 -4692.17 103.543 -20.9597 93.9825 -4097.24 ENERGY: 888 3051.0786 4010.5503 5753.0732 12.3514 -106150.3358 3475.9426 0.0000 0.0000 0.0000 -89847.3398 0.0000 -89847.3398 -89847.3398 0.0000 -4472.7581 -4444.4226 369451.9076 -4472.7581 -4444.4226 LINE MINIMIZER BRACKET: DX 0.00048158 0.000963161 DU -10.7934 15.8528 DUDX -35247.5 -9374.9 42282.2 PRESSURE: 889 -4576.34 -76.7815 -18.8641 -76.7815 -4685.02 111.802 -18.8641 111.802 -4159.11 GPRESSURE: 889 -4547.83 -60.5538 -31.9735 -74.4343 -4688.6 111.329 -22.5626 101.823 -4124.67 ENERGY: 889 3018.9281 4001.4110 5754.6708 12.4854 -106121.6155 3470.1084 0.0000 0.0000 0.0000 -89864.0117 0.0000 -89864.0117 -89864.0117 0.0000 -4473.4890 -4453.6990 369451.9076 -4473.4890 -4453.6990 LINE MINIMIZER BRACKET: DX 0.00017476 0.0007884 DU -0.819154 16.672 DUDX -9374.9 4.42316 42282.2 LINE MINIMIZER REDUCING GRADIENT FROM 57638.9 TO 57.6389 PRESSURE: 890 -4569.73 -75.1268 -21.8891 -75.1268 -4674.16 107.432 -21.8891 107.432 -4153.61 GPRESSURE: 890 -4551.05 -58.746 -34.0661 -72.6448 -4682.4 112.283 -24.6854 103.339 -4131.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 3011.5093 4000.8414 5753.4122 12.4067 -106138.3962 3473.2137 0.0000 0.0000 0.0000 -89887.0129 0.0000 -89887.0129 -89887.0129 0.0000 -4465.8304 -4454.9505 369451.9076 -4465.8304 -4454.9505 PRESSURE: 891 -4567.86 -73.4318 -24.8792 -73.4318 -4667.97 103.06 -24.8792 103.06 -4153.26 GPRESSURE: 891 -4554.37 -56.9122 -36.0682 -70.8217 -4676.18 113.028 -26.7601 104.623 -4138.59 ENERGY: 891 3010.3848 4003.4324 5752.2937 12.3995 -106155.3402 3476.9528 0.0000 0.0000 0.0000 -89899.8769 0.0000 -89899.8769 -89899.8769 0.0000 -4463.0306 -4456.3783 369451.9076 -4463.0306 -4456.3783 PRESSURE: 892 -4578.98 -69.9207 -30.9898 -69.9207 -4669.97 94.7996 -30.9898 94.7996 -4168.15 GPRESSURE: 892 -4561.86 -53.1147 -40.044 -67.0059 -4664.05 114.345 -31.0136 106.967 -4154.47 ENERGY: 892 3027.1070 4018.1505 5750.4829 12.5964 -106190.0736 3486.3615 0.0000 0.0000 0.0000 -89895.3753 0.0000 -89895.3753 -89895.3753 0.0000 -4472.3672 -4460.1257 369451.9076 -4472.3672 -4460.1257 LINE MINIMIZER BRACKET: DX 0.00048552 0.000971039 DU -12.8641 4.50162 DUDX -36959.4 -16200.7 25622.8 PRESSURE: 893 -4569.94 -72.0579 -27.2369 -72.0579 -4666.54 99.7725 -27.2369 99.7725 -4156.65 GPRESSURE: 893 -4557.25 -55.4257 -37.6174 -69.3344 -4671.48 113.564 -28.4052 105.564 -4144.59 ENERGY: 893 3013.8720 4007.6404 5751.5219 12.4429 -106168.7860 3480.3023 0.0000 0.0000 0.0000 -89903.0064 0.0000 -89903.0064 -89903.0064 0.0000 -4464.3754 -4457.7744 369451.9076 -4464.3754 -4457.7744 LINE MINIMIZER BRACKET: DX 0.000377498 0.000593542 DU -3.1295 7.63112 DUDX -16200.7 5.76613 25622.8 LINE MINIMIZER REDUCING GRADIENT FROM 54825.9 TO 54.8259 PRESSURE: 894 -4571.48 -73.2674 -34.9581 -73.2674 -4673.4 105.671 -34.9581 105.671 -4162.22 GPRESSURE: 894 -4562.23 -58.7702 -42.1207 -73.0587 -4683.61 111.935 -31.5164 106.182 -4155.06 ENERGY: 894 3006.5597 4009.6805 5750.3358 12.4865 -106186.6876 3484.0448 0.0000 0.0000 0.0000 -89923.5804 0.0000 -89923.5804 -89923.5804 0.0000 -4469.0352 -4466.9667 369451.9076 -4469.0352 -4466.9667 PRESSURE: 895 -4577.83 -74.7353 -42.7749 -74.7353 -4685.09 111.193 -42.7749 111.193 -4172.6 GPRESSURE: 895 -4567.86 -62.2895 -46.6573 -76.9836 -4696.18 109.987 -34.6984 106.489 -4166.35 ENERGY: 895 3006.6799 4015.4804 5749.2461 12.5406 -106204.9124 3488.3694 0.0000 0.0000 0.0000 -89932.5959 0.0000 -89932.5959 -89932.5959 0.0000 -4478.5086 -4476.7967 369451.9076 -4478.5086 -4476.7967 PRESSURE: 896 -4604.37 -78.1955 -58.4025 -78.1955 -4722.8 121.01 -58.4025 121.01 -4207.49 GPRESSURE: 896 -4580.46 -69.6355 -55.5393 -85.2224 -4722.47 105.048 -41.0219 106.099 -4191.13 ENERGY: 896 3029.5320 4038.1655 5747.3585 12.6806 -106242.0178 3498.8091 0.0000 0.0000 0.0000 -89915.4720 0.0000 -89915.4720 -89915.4720 0.0000 -4511.5540 -4498.0188 369451.9076 -4511.5540 -4498.0188 LINE MINIMIZER BRACKET: DX 0.00048226 0.00096452 DU -9.01552 17.1238 DUDX -30706.9 -6510.15 42164 PRESSURE: 897 -4580.3 -75.1978 -44.8817 -75.1978 -4689.05 112.62 -44.8817 112.62 -4176.23 GPRESSURE: 897 -4569.42 -63.2936 -47.8715 -78.101 -4699.63 109.419 -35.5576 106.525 -4169.55 ENERGY: 897 3007.9867 4017.6701 5748.9702 12.5569 -106209.8503 3489.6302 0.0000 0.0000 0.0000 -89933.0362 0.0000 -89933.0362 -89933.0362 0.0000 -4481.8616 -4479.5346 369451.9076 -4481.8616 -4479.5346 LINE MINIMIZER BRACKET: DX 0.000129393 0.000835127 DU -0.440332 17.5642 DUDX -6510.15 -3.55185 42164 LINE MINIMIZER REDUCING GRADIENT FROM 55616.6 TO 55.6166 PRESSURE: 898 -4591.61 -78.4146 -44.6698 -78.4146 -4696.99 112.463 -44.6698 112.463 -4164.49 GPRESSURE: 898 -4577.74 -64.7704 -43.7364 -77.7424 -4701.45 108.472 -32.725 108.556 -4164.76 ENERGY: 898 3004.5870 4018.5597 5747.6711 12.4498 -106229.3426 3492.4490 0.0000 0.0000 0.0000 -89953.6260 0.0000 -89953.6260 -89953.6260 0.0000 -4484.3637 -4481.3175 369451.9076 -4484.3637 -4481.3175 PRESSURE: 899 -4607.32 -81.893 -44.5202 -81.893 -4709.76 112.118 -44.5202 112.118 -4157.27 GPRESSURE: 899 -4586.5 -66.4546 -39.6366 -77.6002 -4703.68 107.297 -29.9823 110.337 -4160.59 ENERGY: 899 3007.8435 4022.8622 5746.4968 12.3890 -106249.1271 3495.8228 0.0000 0.0000 0.0000 -89963.7129 0.0000 -89963.7129 -89963.7129 0.0000 -4491.4536 -4483.5895 369451.9076 -4491.4536 -4483.5895 PRESSURE: 900 -4651.5 -89.9654 -44.5925 -89.9654 -4749.14 110.668 -44.5925 110.668 -4155.82 GPRESSURE: 900 -4604.93 -70.7878 -31.7123 -78.2932 -4708.65 104.078 -24.8729 112.973 -4153.48 TIMING: 900 CPU: 10.4332, 0.0113448/step Wall: 10.4332, 0.0113448/step, 0.00976917 hours remaining, 3719.773438 MB of memory 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 3034.1781 4041.9329 5744.5217 12.4034 -106289.0806 3504.2988 0.0000 0.0000 0.0000 -89951.7457 0.0000 -89951.7457 -89951.7457 0.0000 -4518.8197 -4489.0193 369451.9076 -4518.8197 -4489.0193 LINE MINIMIZER BRACKET: DX 0.00046509 0.00093018 DU -10.0869 11.9672 DUDX -32936 -10190.9 35556.6 PRESSURE: 901 -4615.61 -83.5446 -44.4944 -83.5446 -4716.8 111.945 -44.4944 111.945 -4155.37 GPRESSURE: 901 -4590.46 -67.2961 -37.8587 -77.6354 -4704.64 106.736 -28.8103 111.086 -4158.78 ENERGY: 901 3011.3940 4025.8663 5746.0175 12.3766 -106257.8514 3497.4947 0.0000 0.0000 0.0000 -89964.7022 0.0000 -89964.7022 -89964.7022 0.0000 -4495.9265 -4484.6268 369451.9076 -4495.9265 -4484.6268 LINE MINIMIZER BRACKET: DX 0.00020557 0.00072461 DU -0.98933 12.9565 DUDX -10190.9 -113.364 35556.6 PRESSURE: 902 -4618.72 -84.1496 -44.4816 -84.1496 -4719.49 111.82 -44.4816 111.82 -4154.95 GPRESSURE: 902 -4591.86 -67.6137 -37.2247 -77.6685 -4704.98 106.479 -28.3945 111.284 -4158.21 ENERGY: 902 3012.9531 4027.0877 5745.8544 12.3744 -106260.9412 3498.1109 0.0000 0.0000 0.0000 -89964.5607 0.0000 -89964.5607 -89964.5607 0.0000 -4497.7168 -4485.0155 369451.9076 -4497.7168 -4485.0155 LINE MINIMIZER BRACKET: DX 0.00020557 7.2461e-05 DU -0.98933 0.141517 DUDX -10190.9 -113.364 3443.13 PRESSURE: 903 -4615.92 -83.6031 -44.4899 -83.6031 -4717.08 111.942 -44.4899 111.942 -4155.33 GPRESSURE: 903 -4590.61 -67.3266 -37.7927 -77.6374 -4704.69 106.72 -28.7655 111.116 -4158.73 ENERGY: 903 3011.5427 4025.9846 5746.0011 12.3764 -106258.1703 3497.5557 0.0000 0.0000 0.0000 -89964.7098 0.0000 -89964.7098 -89964.7098 0.0000 -4496.1112 -4484.6761 369451.9076 -4496.1112 -4484.6761 LINE MINIMIZER BRACKET: DX 7.2461e-06 6.52149e-05 DU -0.00762565 0.149143 DUDX -113.364 242.036 3443.13 PRESSURE: 904 -4615.89 -83.6002 -44.488 -83.6002 -4717.06 111.945 -44.488 111.945 -4155.33 GPRESSURE: 904 -4590.6 -67.3265 -37.7972 -77.6403 -4704.69 106.724 -28.7679 111.115 -4158.73 ENERGY: 904 3011.5278 4025.9727 5746.0027 12.3764 -106258.1375 3497.5496 0.0000 0.0000 0.0000 -89964.7084 0.0000 -89964.7084 -89964.7084 0.0000 -4496.0918 -4484.6705 369451.9076 -4496.0918 -4484.6705 LINE MINIMIZER BRACKET: DX 7.2461e-07 6.52149e-05 DU -0.00147545 0.149143 DUDX 206.531 242.036 3443.13 PRESSURE: 905 -4615.92 -83.6031 -44.4899 -83.6031 -4717.08 111.942 -44.4899 111.942 -4155.33 GPRESSURE: 905 -4590.61 -67.3266 -37.7926 -77.6374 -4704.69 106.72 -28.7655 111.116 -4158.73 ENERGY: 905 3011.5427 4025.9846 5746.0011 12.3764 -106258.1703 3497.5557 0.0000 0.0000 0.0000 -89964.7098 0.0000 -89964.7098 -89964.7098 0.0000 -4496.1112 -4484.6762 369451.9076 -4496.1112 -4484.6762 LINE MINIMIZER REDUCING GRADIENT FROM 65689.7 TO 65.6897 PRESSURE: 906 -4610.81 -83.9201 -44.5587 -83.9201 -4726.96 110.151 -44.5587 110.151 -4176.88 GPRESSURE: 906 -4587.16 -73.8513 -39.3381 -79.9395 -4707.08 107.72 -33.3568 113.87 -4179.22 ENERGY: 906 3007.9409 4024.7514 5744.9245 12.3723 -106278.1693 3501.8078 0.0000 0.0000 0.0000 -89986.3725 0.0000 -89986.3725 -89986.3725 0.0000 -4504.8801 -4491.1532 369451.9076 -4504.8801 -4491.1532 PRESSURE: 907 -4611.11 -84.2366 -44.6026 -84.2366 -4742.39 108.506 -44.6026 108.506 -4203.77 GPRESSURE: 907 -4584.43 -80.395 -40.7905 -82.2542 -4710.03 108.651 -37.9275 116.517 -4200.26 ENERGY: 907 3011.4862 4027.1508 5744.0192 12.4356 -106298.5993 3506.7042 0.0000 0.0000 0.0000 -89996.8033 0.0000 -89996.8033 -89996.8033 0.0000 -4519.0917 -4498.2428 369451.9076 -4519.0917 -4498.2428 PRESSURE: 908 -4627.24 -85.1025 -44.6455 -85.1025 -4789.23 105.595 -44.6455 105.595 -4273.28 GPRESSURE: 908 -4580.38 -93.7235 -43.393 -87.1592 -4716.9 110.214 -46.9236 121.406 -4243.74 ENERGY: 908 3039.9404 4042.8330 5742.7070 12.7660 -106340.2700 3518.5415 0.0000 0.0000 0.0000 -89983.4823 0.0000 -89983.4823 -89983.4823 0.0000 -4563.2500 -4513.6731 369451.9076 -4563.2500 -4513.6731 LINE MINIMIZER BRACKET: DX 0.000418398 0.000836795 DU -10.4308 13.3211 DUDX -38483.8 -11294.3 43151.2 PRESSURE: 909 -4612.77 -84.3902 -44.588 -84.3902 -4750.35 107.868 -44.588 107.868 -4216.5 GPRESSURE: 909 -4583.45 -83.1365 -41.3336 -83.2416 -4711.34 109.015 -39.7842 117.587 -4209.16 ENERGY: 909 3015.0508 4029.2126 5743.6929 12.4818 -106307.1622 3508.9315 0.0000 0.0000 0.0000 -89997.7925 0.0000 -89997.7925 -89997.7925 0.0000 -4526.5386 -4501.3163 369451.9076 -4526.5386 -4501.3163 LINE MINIMIZER BRACKET: DX 0.000173646 0.000663149 DU -0.98917 14.3103 DUDX -11294.3 -7.35907 43151.2 LINE MINIMIZER REDUCING GRADIENT FROM 46333.1 TO 46.3331 PRESSURE: 910 -4603.16 -79.0372 -46.094 -79.0372 -4750.58 105.81 -46.094 105.81 -4211.34 GPRESSURE: 910 -4582.81 -81.2624 -42.4977 -80.7499 -4717.59 107.983 -41.3506 113.861 -4205.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 3008.9394 4026.6239 5742.8772 12.4061 -106320.3794 3513.1183 0.0000 0.0000 0.0000 -90016.4145 0.0000 -90016.4145 -90016.4145 0.0000 -4521.6952 -4502.0679 369451.9076 -4521.6952 -4502.0679 PRESSURE: 911 -4597.39 -73.6806 -47.5319 -73.6806 -4754.6 103.786 -47.5319 103.786 -4210.1 GPRESSURE: 911 -4582.6 -79.3931 -43.5707 -78.2477 -4724.35 106.944 -42.8572 110.107 -4202.84 ENERGY: 911 3008.3120 4026.1854 5742.1410 12.3418 -106333.8915 3517.7713 0.0000 0.0000 0.0000 -90027.1401 0.0000 -90027.1401 -90027.1401 0.0000 -4520.6966 -4503.2643 369451.9076 -4520.6966 -4503.2643 PRESSURE: 912 -4596.82 -63.1445 -50.4162 -63.1445 -4773.52 99.7234 -50.4162 99.7234 -4219.09 GPRESSURE: 912 -4582.96 -75.8221 -45.6369 -73.4239 -4738.84 104.703 -45.9345 102.444 -4197.84 ENERGY: 912 3023.5627 4031.7534 5740.9065 12.2471 -106361.4409 3528.5400 0.0000 0.0000 0.0000 -90024.4312 0.0000 -90024.4312 -90024.4312 0.0000 -4529.8102 -4506.5483 369451.9076 -4529.8102 -4506.5483 LINE MINIMIZER BRACKET: DX 0.000488677 0.000977353 DU -10.7256 2.70894 DUDX -29999.1 -13612.8 19347.5 PRESSURE: 913 -4595.33 -69.2524 -48.7542 -69.2524 -4760.67 102.058 -48.7542 102.058 -4211.99 GPRESSURE: 913 -4582.59 -77.8615 -44.4663 -76.195 -4730.19 105.992 -44.1545 106.909 -4200.64 ENERGY: 913 3011.9707 4027.4554 5741.5896 12.2969 -106345.2300 3522.0029 0.0000 0.0000 0.0000 -90029.9144 0.0000 -90029.9144 -90029.9144 0.0000 -4522.6655 -4504.4688 369451.9076 -4522.6655 -4504.4688 LINE MINIMIZER BRACKET: DX 0.000406009 0.000571344 DU -2.77427 5.48322 DUDX -13612.8 46.6499 19347.5 PRESSURE: 914 -4595.37 -69.6937 -48.6304 -69.6937 -4759.94 102.231 -48.6304 102.231 -4211.68 GPRESSURE: 914 -4582.53 -78.0111 -44.3751 -76.3998 -4729.58 106.088 -44.0224 107.229 -4200.84 ENERGY: 914 3011.4339 4027.2616 5741.6423 12.3011 -106344.0701 3521.5645 0.0000 0.0000 0.0000 -90029.8667 0.0000 -90029.8667 -90029.8667 0.0000 -4522.3321 -4504.3181 369451.9076 -4522.3321 -4504.3181 LINE MINIMIZER BRACKET: DX 4.06009e-05 0.000571344 DU -0.0477085 5.48322 DUDX -1321.16 46.6499 19347.5 PRESSURE: 915 -4595.33 -69.2929 -48.7434 -69.2929 -4760.6 102.076 -48.7434 102.076 -4211.97 GPRESSURE: 915 -4582.58 -77.8732 -44.4583 -76.2109 -4730.12 106.001 -44.1433 106.94 -4200.67 ENERGY: 915 3011.9153 4027.4353 5741.5949 12.2974 -106345.1168 3521.9589 0.0000 0.0000 0.0000 -90029.9150 0.0000 -90029.9150 -90029.9150 0.0000 -4522.6340 -4504.4566 369451.9076 -4522.6340 -4504.4566 LINE MINIMIZER BRACKET: DX 3.65408e-05 4.06009e-06 DU -0.0483214 0.000612906 DUDX -1321.16 -90.185 46.6499 PRESSURE: 916 -4595.33 -69.2829 -48.7438 -69.2829 -4760.62 102.072 -48.7438 102.072 -4211.97 GPRESSURE: 916 -4582.58 -77.8687 -44.4581 -76.2055 -4730.14 105.998 -44.1436 106.934 -4200.66 ENERGY: 916 3011.9257 4027.4391 5741.5939 12.2973 -106345.1408 3521.9671 0.0000 0.0000 0.0000 -90029.9177 0.0000 -90029.9177 -90029.9177 0.0000 -4522.6428 -4504.4618 369451.9076 -4522.6428 -4504.4618 LINE MINIMIZER BRACKET: DX 7.59214e-07 3.30088e-06 DU -0.00273705 0.00334996 DUDX -90.185 -64.6278 46.6499 PRESSURE: 917 -4595.33 -69.2803 -48.7447 -69.2803 -4760.62 102.069 -48.7447 102.069 -4211.98 GPRESSURE: 917 -4582.58 -77.8684 -44.4588 -76.2051 -4730.14 105.997 -44.1445 106.93 -4200.66 ENERGY: 917 3011.9302 4027.4407 5741.5935 12.2972 -106345.1478 3521.9707 0.0000 0.0000 0.0000 -90029.9155 0.0000 -90029.9155 -90029.9155 0.0000 -4522.6430 -4504.4605 369451.9076 -4522.6430 -4504.4605 LINE MINIMIZER BRACKET: DX 7.59214e-07 3.30088e-07 DU -0.00273705 0.00225535 DUDX -90.185 -64.6278 -53.5059 PRESSURE: 918 -4595.33 -69.2829 -48.7438 -69.2829 -4760.62 102.072 -48.7438 102.072 -4211.97 GPRESSURE: 918 -4582.58 -77.8687 -44.4581 -76.2055 -4730.14 105.998 -44.1436 106.934 -4200.66 ENERGY: 918 3011.9257 4027.4391 5741.5939 12.2973 -106345.1408 3521.9671 0.0000 0.0000 0.0000 -90029.9177 0.0000 -90029.9177 -90029.9177 0.0000 -4522.6428 -4504.4618 369451.9076 -4522.6428 -4504.4618 LINE MINIMIZER REDUCING GRADIENT FROM 54702.5 TO 54.7025 PRESSURE: 919 -4589.86 -71.7444 -51.9277 -71.7444 -4749.61 103.738 -51.9277 103.738 -4204.64 GPRESSURE: 919 -4579.32 -79.4447 -49.7107 -75.8716 -4727.46 104.779 -49.3165 104.352 -4197.71 ENERGY: 919 3008.9786 4023.2597 5740.5324 12.2132 -106360.3826 3525.5521 0.0000 0.0000 0.0000 -90049.8467 0.0000 -90049.8467 -90049.8467 0.0000 -4514.7062 -4501.4969 369451.9076 -4514.7062 -4501.4969 PRESSURE: 920 -4588.33 -74.254 -55.2115 -74.254 -4742.42 105.424 -55.2115 105.424 -4201.36 GPRESSURE: 920 -4576.26 -80.948 -55.0477 -75.4839 -4724.79 103.626 -54.6031 101.814 -4195.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 3011.0406 4021.1902 5739.5763 12.1895 -106375.7959 3529.6594 0.0000 0.0000 0.0000 -90062.1399 0.0000 -90062.1399 -90062.1399 0.0000 -4510.7049 -4498.7553 369451.9076 -4510.7049 -4498.7553 PRESSURE: 921 -4597.24 -79.7189 -61.7527 -79.7189 -4739.44 108.832 -61.7527 108.832 -4207.15 GPRESSURE: 921 -4570.85 -84.0439 -65.6586 -74.8453 -4719.48 101.501 -65.2135 96.8845 -4191.75 ENERGY: 921 3030.1832 4023.3852 5737.9869 12.3184 -106407.2859 3539.5122 0.0000 0.0000 0.0000 -90063.9001 0.0000 -90063.9001 -90063.9001 0.0000 -4514.6088 -4494.0239 369451.9076 -4514.6088 -4494.0239 PRESSURE: 922 -4662.2 -91.8479 -75.2361 -91.8479 -4779.94 115.958 -75.2361 115.958 -4268.22 GPRESSURE: 922 -4562.11 -90.0327 -87.2179 -73.5704 -4709.86 98.2607 -87.0768 87.8204 -4190.76 ENERGY: 922 3128.7684 4053.1122 5736.0695 13.2429 -106473.4054 3566.3527 0.0000 0.0000 0.0000 -89975.8597 0.0000 -89975.8597 -89975.8597 0.0000 -4570.1170 -4487.5763 369451.9076 -4570.1170 -4487.5763 LINE MINIMIZER BRACKET: DX 0.000865139 0.00173028 DU -1.76024 88.0404 DUDX -19694.1 15487 86746 PRESSURE: 923 -4591.33 -77.2471 -58.8518 -77.2471 -4738.88 107.334 -58.8518 107.334 -4202.57 GPRESSURE: 923 -4573.12 -82.6766 -60.9616 -75.1224 -4721.81 102.419 -60.5004 99.0506 -4193.04 ENERGY: 923 3019.2534 4021.3735 5738.6362 12.2330 -106393.2541 3534.8820 0.0000 0.0000 0.0000 -90066.8761 0.0000 -90066.8761 -90066.8761 0.0000 -4510.9247 -4495.9902 369451.9076 -4510.9247 -4495.9902 LINE MINIMIZER BRACKET: DX 0.0004828 0.000382339 DU -4.73624 2.976 DUDX -19694.1 -86.4138 15487 PRESSURE: 924 -4591.77 -77.4908 -59.1322 -77.4908 -4738.84 107.452 -59.1322 107.452 -4202.9 GPRESSURE: 924 -4572.88 -82.8134 -61.4227 -75.094 -4721.62 102.294 -60.9623 98.8023 -4192.91 ENERGY: 924 3020.1703 4021.5004 5738.5675 12.2395 -106394.6650 3535.3250 0.0000 0.0000 0.0000 -90066.8623 0.0000 -90066.8623 -90066.8623 0.0000 -4511.1704 -4495.8024 369451.9076 -4511.1704 -4495.8024 LINE MINIMIZER BRACKET: DX 0.0004828 3.82339e-05 DU -4.73624 0.0137496 DUDX -19694.1 -86.4138 1468.88 PRESSURE: 925 -4591.38 -77.2711 -58.8807 -77.2711 -4738.87 107.349 -58.8807 107.349 -4202.61 GPRESSURE: 925 -4573.11 -82.6898 -61.0085 -75.1193 -4721.79 102.41 -60.5481 99.0291 -4193.04 ENERGY: 925 3019.3433 4021.3854 5738.6293 12.2336 -106393.4012 3534.9261 0.0000 0.0000 0.0000 -90066.8836 0.0000 -90066.8836 -90066.8836 0.0000 -4510.9543 -4495.9777 369451.9076 -4510.9543 -4495.9777 LINE MINIMIZER BRACKET: DX 3.82339e-06 3.44105e-05 DU -0.00747188 0.0212215 DUDX -86.4138 69.0918 1468.88 PRESSURE: 926 -4591.38 -77.2679 -58.8774 -77.2679 -4738.87 107.348 -58.8774 107.348 -4202.61 GPRESSURE: 926 -4573.11 -82.6875 -61.0035 -75.1187 -4721.79 102.411 -60.543 99.0317 -4193.04 ENERGY: 926 3019.3343 4021.3842 5738.6300 12.2335 -106393.3867 3534.9217 0.0000 0.0000 0.0000 -90066.8830 0.0000 -90066.8830 -90066.8830 0.0000 -4510.9515 -4495.9791 369451.9076 -4510.9515 -4495.9791 LINE MINIMIZER BRACKET: DX 3.82339e-07 3.44105e-05 DU -0.000538828 0.0212215 DUDX 53.5269 69.0918 1468.88 PRESSURE: 927 -4591.38 -77.2711 -58.8807 -77.2711 -4738.87 107.349 -58.8807 107.349 -4202.61 GPRESSURE: 927 -4573.11 -82.6898 -61.0085 -75.1193 -4721.79 102.41 -60.548 99.0291 -4193.04 ENERGY: 927 3019.3433 4021.3854 5738.6293 12.2336 -106393.4013 3534.9261 0.0000 0.0000 0.0000 -90066.8836 0.0000 -90066.8836 -90066.8836 0.0000 -4510.9543 -4495.9777 369451.9076 -4510.9543 -4495.9777 LINE MINIMIZER REDUCING GRADIENT FROM 58715.5 TO 58.7155 PRESSURE: 928 -4590.88 -86.5363 -39.0684 -86.5363 -4718.91 109.476 -39.0684 109.476 -4222.13 GPRESSURE: 928 -4563.55 -91.7405 -46.2987 -75.7064 -4699.7 98.5739 -47.7518 98.1081 -4200.03 ENERGY: 928 3026.1537 4015.2641 5736.7874 12.2081 -106428.6282 3545.1232 0.0000 0.0000 0.0000 -90093.0916 0.0000 -90093.0916 -90093.0916 0.0000 -4510.6419 -4487.7592 369451.9076 -4510.6419 -4487.7592 PRESSURE: 929 -4608.11 -95.9298 -20.0304 -95.9298 -4717.05 113.197 -20.0304 113.197 -4261.21 GPRESSURE: 929 -4555.87 -100.614 -31.9443 -76.2532 -4679.13 95.1629 -35.4835 97.6152 -4211.14 ENERGY: 929 3065.6245 4019.0857 5735.3648 12.3252 -106464.8697 3557.7305 0.0000 0.0000 0.0000 -90074.7389 0.0000 -90074.7389 -90074.7389 0.0000 -4528.7911 -4482.0453 369451.9076 -4528.7911 -4482.0453 LINE MINIMIZER BRACKET: DX 0.000823574 0.000823574 DU -26.208 18.3527 DUDX -58715.5 -4744.59 49476.6 PRESSURE: 930 -4591.81 -87.4737 -37.1556 -87.4737 -4717.91 109.783 -37.1556 109.783 -4225.17 GPRESSURE: 930 -4562.69 -92.6409 -44.8715 -75.765 -4697.58 98.2174 -46.5253 98.0436 -4200.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 3028.6294 4015.2003 5736.6262 12.2134 -106432.2069 3546.2725 0.0000 0.0000 0.0000 -90093.2651 0.0000 -90093.2651 -90093.2651 0.0000 -4511.6285 -4487.0791 369451.9076 -4511.6285 -4487.0791 LINE MINIMIZER BRACKET: DX 8.23574e-05 0.000741217 DU -0.173498 18.5262 DUDX -4744.59 663.716 49476.6 PRESSURE: 931 -4591.67 -87.3555 -37.3906 -87.3555 -4718.02 109.749 -37.3906 109.749 -4224.77 GPRESSURE: 931 -4562.77 -92.5276 -45.0479 -75.7524 -4697.84 98.263 -46.6782 98.0548 -4200.82 ENERGY: 931 3028.3156 4015.2027 5736.6453 12.2127 -106431.7632 3546.1335 0.0000 0.0000 0.0000 -90093.2533 0.0000 -90093.2533 -90093.2533 0.0000 -4511.4855 -4487.1438 369451.9076 -4511.4855 -4487.1438 LINE MINIMIZER BRACKET: DX 9.86549e-06 0.000741217 DU -0.0117468 18.5262 DUDX 15.6815 663.716 49476.6 PRESSURE: 932 -4591.81 -87.4737 -37.1556 -87.4737 -4717.91 109.783 -37.1556 109.783 -4225.17 GPRESSURE: 932 -4562.69 -92.6409 -44.8715 -75.765 -4697.58 98.2174 -46.5253 98.0436 -4200.97 ENERGY: 932 3028.6294 4015.2003 5736.6262 12.2134 -106432.2069 3546.2725 0.0000 0.0000 0.0000 -90093.2651 0.0000 -90093.2651 -90093.2651 0.0000 -4511.6285 -4487.0791 369451.9076 -4511.6285 -4487.0791 LINE MINIMIZER REDUCING GRADIENT FROM 55016.7 TO 55.0167 PRESSURE: 933 -4577.42 -87.2313 -38.3262 -87.2313 -4717.36 110.433 -38.3262 110.433 -4216.09 GPRESSURE: 933 -4553.28 -94.5034 -46.1254 -75.1495 -4700.68 101.248 -47.6198 103.081 -4193.24 ENERGY: 933 3025.7453 4011.0308 5735.6333 12.1642 -106448.0447 3551.0801 0.0000 0.0000 0.0000 -90112.3910 0.0000 -90112.3910 -90112.3910 0.0000 -4503.6244 -4482.4019 369451.9076 -4503.6244 -4482.4019 PRESSURE: 934 -4567.15 -87.0049 -39.6063 -87.0049 -4720.72 111.401 -39.6063 111.401 -4211.21 GPRESSURE: 934 -4544.23 -96.3351 -47.3866 -74.5417 -4704 104.417 -48.7374 108.249 -4186.11 ENERGY: 934 3027.9250 4008.7897 5734.7372 12.1490 -106464.1800 3556.4338 0.0000 0.0000 0.0000 -90124.1452 0.0000 -90124.1452 -90124.1452 0.0000 -4499.6933 -4478.1117 369451.9076 -4499.6933 -4478.1117 PRESSURE: 935 -4558.65 -87.1208 -42.4275 -87.1208 -4739.27 113.522 -42.4275 113.522 -4213.78 GPRESSURE: 935 -4526.88 -100.465 -49.828 -73.852 -4711.36 110.436 -50.9756 118.212 -4173.4 ENERGY: 935 3047.5416 4010.0751 5733.2354 12.2201 -106497.2483 3568.8532 0.0000 0.0000 0.0000 -90125.3229 0.0000 -90125.3229 -90125.3229 0.0000 -4503.9002 -4470.5456 369451.9076 -4503.9002 -4470.5456 PRESSURE: 936 -4589.16 -88.8236 -48.5884 -88.8236 -4821.72 119.278 -48.5884 119.278 -4267.72 GPRESSURE: 936 -4494.25 -109.854 -53.8621 -73.9219 -4727.03 121.925 -54.919 137.501 -4153.31 ENERGY: 936 3148.5108 4035.5944 5731.3901 12.7622 -106565.9680 3601.1450 0.0000 0.0000 0.0000 -90036.5654 0.0000 -90036.5654 -90036.5654 0.0000 -4559.5342 -4458.1959 369451.9076 -4559.5342 -4458.1959 LINE MINIMIZER BRACKET: DX 0.000831832 0.00166366 DU -1.17773 88.7575 DUDX -19241.4 16843.9 90423.1 PRESSURE: 937 -4560.62 -87.0544 -41.1599 -87.0544 -4728.76 112.482 -41.1599 112.482 -4210.63 GPRESSURE: 937 -4534.81 -98.563 -48.7906 -74.1663 -4707.85 107.682 -50.0229 113.645 -4179.08 ENERGY: 937 3035.9594 4008.5283 5733.8800 12.1706 -106481.9002 3562.8346 0.0000 0.0000 0.0000 -90128.5273 0.0000 -90128.5273 -90128.5273 0.0000 -4500.0030 -4473.9141 369451.9076 -4500.0030 -4473.9141 LINE MINIMIZER BRACKET: DX 0.000448165 0.000383666 DU -4.38211 3.20438 DUDX -19241.4 154.338 16843.9 PRESSURE: 938 -4561.09 -87.048 -41.0093 -87.048 -4727.76 112.389 -41.0093 112.389 -4210.47 GPRESSURE: 938 -4535.76 -98.3389 -48.6624 -74.205 -4707.47 107.379 -49.9041 113.129 -4179.76 ENERGY: 938 3034.8900 4008.4541 5733.9607 12.1667 -106480.1247 3562.1644 0.0000 0.0000 0.0000 -90128.4889 0.0000 -90128.4889 -90128.4889 0.0000 -4499.7729 -4474.3286 369451.9076 -4499.7729 -4474.3286 LINE MINIMIZER BRACKET: DX 4.48165e-05 0.000383666 DU -0.0383409 3.20438 DUDX -1790.04 154.338 16843.9 PRESSURE: 939 -4560.67 -87.0497 -41.1427 -87.0497 -4728.67 112.47 -41.1427 112.47 -4210.62 GPRESSURE: 939 -4534.9 -98.5367 -48.7751 -74.1658 -4707.82 107.649 -50.009 113.591 -4179.16 ENERGY: 939 3035.8498 4008.5199 5733.8880 12.1702 -106481.7285 3562.7673 0.0000 0.0000 0.0000 -90128.5333 0.0000 -90128.5333 -90128.5333 0.0000 -4499.9841 -4473.9618 369451.9076 -4499.9841 -4473.9618 LINE MINIMIZER BRACKET: DX 4.03349e-05 4.48165e-06 DU -0.0443593 0.00601843 DUDX -1790.04 -40.1347 154.338 LINE MINIMIZER REDUCING GRADIENT FROM 62511.7 TO 62.5117 PRESSURE: 940 -4553.63 -85.9939 -35.688 -85.9939 -4711.37 101.631 -35.688 101.631 -4214.38 GPRESSURE: 940 -4537.73 -100.184 -40.6072 -76.9103 -4702.43 102.433 -39.6984 110.896 -4188.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 3030.9464 4004.3102 5732.1516 12.2003 -106514.4385 3573.7777 0.0000 0.0000 0.0000 -90161.0524 0.0000 -90161.0524 -90161.0524 0.0000 -4493.1259 -4476.1083 369451.9076 -4493.1259 -4476.1083 PRESSURE: 941 -4564.36 -84.3827 -31.147 -84.3827 -4710.82 90.9319 -31.147 90.9319 -4235.77 GPRESSURE: 941 -4541.6 -101.73 -32.8008 -79.624 -4697.5 97.1913 -29.9296 108.162 -4198.68 ENERGY: 941 3047.5855 4007.8126 5730.9168 12.3831 -106548.2554 3587.3366 0.0000 0.0000 0.0000 -90162.2207 0.0000 -90162.2207 -90162.2207 0.0000 -4503.6512 -4479.2585 369451.9076 -4503.6512 -4479.2585 PRESSURE: 942 -4637.71 -79.2184 -24.3105 -79.2184 -4758.29 70.1931 -24.3105 70.1931 -4330.99 GPRESSURE: 942 -4550.82 -104.216 -17.8868 -84.7027 -4687.22 87.0608 -11.6473 102.916 -4223.56 ENERGY: 942 3146.1853 4037.8151 5729.8794 13.2162 -106618.6024 3622.8963 0.0000 0.0000 0.0000 -90068.6102 0.0000 -90068.6102 -90068.6102 0.0000 -4575.6618 -4487.1988 369451.9076 -4575.6618 -4487.1988 LINE MINIMIZER BRACKET: DX 0.000769423 0.00153885 DU -1.16832 93.6105 DUDX -21799.3 19254.9 102871 PRESSURE: 943 -4557.19 -85.2277 -33.1764 -85.2277 -4709.01 95.8917 -33.1764 95.8917 -4223.73 GPRESSURE: 943 -4539.69 -101.054 -36.4108 -78.4012 -4699.75 99.6459 -34.4256 109.447 -4193.68 ENERGY: 943 3037.1878 4005.2327 5731.4268 12.2793 -106532.4704 3580.7246 0.0000 0.0000 0.0000 -90165.6192 0.0000 -90165.6192 -90165.6192 0.0000 -4496.6458 -4477.7102 369451.9076 -4496.6458 -4477.7102 LINE MINIMIZER BRACKET: DX 0.000412832 0.000356591 DU -4.56683 3.39851 DUDX -21799.3 178.495 19254.9 PRESSURE: 944 -4556.61 -85.3027 -33.4141 -85.3027 -4709.06 96.4671 -33.4141 96.4671 -4222.59 GPRESSURE: 944 -4539.48 -100.958 -36.8236 -78.2432 -4700.04 99.9282 -34.9463 109.594 -4193.14 ENERGY: 944 3036.2841 4005.0407 5731.4928 12.2694 -106530.6682 3579.9962 0.0000 0.0000 0.0000 -90165.5851 0.0000 -90165.5851 -90165.5851 0.0000 -4496.0851 -4477.5538 369451.9076 -4496.0851 -4477.5538 LINE MINIMIZER BRACKET: DX 4.12832e-05 0.000356591 DU -0.0340732 3.39851 DUDX -2024.36 178.495 19254.9 PRESSURE: 945 -4557.13 -85.2372 -33.2078 -85.2372 -4709.01 95.9497 -33.2078 95.9497 -4223.62 GPRESSURE: 945 -4539.66 -101.046 -36.4597 -78.387 -4699.78 99.6742 -34.4858 109.462 -4193.63 ENERGY: 945 3037.0946 4005.2125 5731.4333 12.2782 -106532.2865 3580.6515 0.0000 0.0000 0.0000 -90165.6163 0.0000 -90165.6163 -90165.6163 0.0000 -4496.5837 -4477.6908 369451.9076 -4496.5837 -4477.6908 LINE MINIMIZER BRACKET: DX 4.12832e-06 0.000356591 DU -0.00287276 3.39851 DUDX -41.8722 178.495 19254.9 LINE MINIMIZER REDUCING GRADIENT FROM 56538.1 TO 56.5381 PRESSURE: 946 -4562.34 -93.7272 -46.503 -93.7272 -4715.66 100.841 -46.503 100.841 -4258.55 GPRESSURE: 946 -4545.22 -102.625 -47.2647 -81.672 -4693.85 100.833 -46.0195 111.528 -4231.42 ENERGY: 946 3033.6719 4004.0335 5729.8779 12.2632 -106566.2106 3591.8802 0.0000 0.0000 0.0000 -90194.4840 0.0000 -90194.4840 -90194.4840 0.0000 -4512.1827 -4490.1642 369451.9076 -4512.1827 -4490.1642 PRESSURE: 947 -4583.35 -102.399 -60.6912 -102.399 -4738.27 105.927 -60.6912 105.927 -4309.87 GPRESSURE: 947 -4551.69 -104.107 -58.5926 -85.0072 -4688.46 101.848 -58.1447 113.382 -4271.15 ENERGY: 947 3051.8743 4012.1287 5728.6419 12.3302 -106600.8503 3605.3933 0.0000 0.0000 0.0000 -90190.4818 0.0000 -90190.4818 -90190.4818 0.0000 -4543.8298 -4503.7681 369451.9076 -4543.8298 -4503.7681 LINE MINIMIZER BRACKET: DX 0.000797005 0.000797005 DU -28.8676 4.00213 DUDX -56538.1 -15692.4 25671.3 PRESSURE: 948 -4568.34 -97.0185 -51.8667 -97.0185 -4722.26 102.796 -51.8667 102.796 -4275.99 GPRESSURE: 948 -4547.47 -103.226 -51.584 -82.959 -4691.66 101.286 -50.6366 112.3 -4246.18 ENERGY: 948 3038.0089 4006.0085 5729.3722 12.2790 -106579.1604 3596.7213 0.0000 0.0000 0.0000 -90196.7705 0.0000 -90196.7705 -90196.7705 0.0000 -4522.1967 -4495.1013 369451.9076 -4522.1967 -4495.1013 LINE MINIMIZER BRACKET: DX 0.000301897 0.000495108 DU -2.28655 6.28868 DUDX -15692.4 -93.0847 25671.3 PRESSURE: 949 -4569.51 -97.5482 -52.726 -97.5482 -4723.59 103.085 -52.726 103.085 -4279.04 GPRESSURE: 949 -4547.82 -103.31 -52.2679 -83.1576 -4691.33 101.322 -51.3696 112.39 -4248.59 ENERGY: 949 3039.0172 4006.4594 5729.2936 12.2827 -106581.2829 3597.5471 0.0000 0.0000 0.0000 -90196.6829 0.0000 -90196.6829 -90196.6829 0.0000 -4524.0470 -4495.9141 369451.9076 -4524.0470 -4495.9141 LINE MINIMIZER BRACKET: DX 0.000301897 4.95108e-05 DU -2.28655 0.0876201 DUDX -15692.4 -93.0847 2473.22 PRESSURE: 950 -4568.46 -97.0703 -51.9431 -97.0703 -4722.4 102.837 -51.9431 102.837 -4276.28 GPRESSURE: 950 -4547.51 -103.234 -51.6427 -82.9776 -4691.63 101.303 -50.6997 112.321 -4246.42 TIMING: 950 CPU: 10.9849, 0.0110353/step Wall: 10.9849, 0.0110353/step, 0.00934939 hours remaining, 3719.773438 MB of memory 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 3038.1060 4006.0519 5729.3643 12.2794 -106579.3759 3596.8034 0.0000 0.0000 0.0000 -90196.7709 0.0000 -90196.7709 -90196.7709 0.0000 -4522.3825 -4495.1860 369451.9076 -4522.3825 -4495.1860 LINE MINIMIZER BRACKET: DX 4.95108e-06 4.45597e-05 DU -0.000337814 0.0879579 DUDX -93.0847 163.445 2473.22 PRESSURE: 951 -4568.43 -97.0544 -51.9157 -97.0544 -4722.36 102.818 -51.9157 102.818 -4276.19 GPRESSURE: 951 -4547.5 -103.233 -51.6213 -82.9735 -4691.64 101.292 -50.6773 112.309 -4246.34 ENERGY: 951 3038.0716 4006.0366 5729.3671 12.2792 -106579.3053 3596.7744 0.0000 0.0000 0.0000 -90196.7763 0.0000 -90196.7763 -90196.7763 0.0000 -4522.3226 -4495.1620 369451.9076 -4522.3226 -4495.1620 LINE MINIMIZER BRACKET: DX 3.2046e-06 1.74647e-06 DU -0.00579675 0.00545893 DUDX -93.0847 72.8999 163.445 PRESSURE: 952 -4568.42 -97.0504 -51.9088 -97.0504 -4722.35 102.815 -51.9088 102.815 -4276.16 GPRESSURE: 952 -4547.5 -103.232 -51.6155 -82.9717 -4691.65 101.291 -50.6713 112.308 -4246.32 ENERGY: 952 3038.0654 4006.0337 5729.3676 12.2792 -106579.2908 3596.7691 0.0000 0.0000 0.0000 -90196.7758 0.0000 -90196.7758 -90196.7758 0.0000 -4522.3100 -4495.1559 369451.9076 -4522.3100 -4495.1559 LINE MINIMIZER BRACKET: DX 3.2046e-07 1.74647e-06 DU -0.000520716 0.00545893 DUDX 56.299 72.8999 163.445 PRESSURE: 953 -4568.43 -97.0544 -51.9157 -97.0544 -4722.36 102.818 -51.9157 102.818 -4276.19 GPRESSURE: 953 -4547.5 -103.233 -51.6213 -82.9735 -4691.64 101.292 -50.6772 112.309 -4246.34 ENERGY: 953 3038.0716 4006.0366 5729.3671 12.2792 -106579.3053 3596.7744 0.0000 0.0000 0.0000 -90196.7763 0.0000 -90196.7763 -90196.7763 0.0000 -4522.3226 -4495.1620 369451.9076 -4522.3226 -4495.1620 LINE MINIMIZER REDUCING GRADIENT FROM 60806.9 TO 60.8069 PRESSURE: 954 -4579.09 -99.1646 -49.892 -99.1646 -4739.13 100.054 -49.892 100.054 -4264.09 GPRESSURE: 954 -4557.77 -104.457 -50.4071 -86.945 -4696.88 94.4735 -49.6422 105.237 -4236.97 ENERGY: 954 3033.0352 4007.1838 5728.3875 12.1969 -106598.6720 3602.7874 0.0000 0.0000 0.0000 -90215.0812 0.0000 -90215.0812 -90215.0812 0.0000 -4527.4350 -4497.2045 369451.9076 -4527.4350 -4497.2045 PRESSURE: 955 -4593.78 -101.545 -48.0204 -101.545 -4760.06 97.4174 -48.0204 97.4174 -4256.9 GPRESSURE: 955 -4568.08 -105.86 -49.269 -91.1149 -4702.24 87.6057 -48.7136 98.0978 -4228.41 ENERGY: 955 3034.2193 4010.8281 5727.4959 12.1384 -106618.2167 3609.3824 0.0000 0.0000 0.0000 -90224.1525 0.0000 -90224.1525 -90224.1525 0.0000 -4536.9175 -4499.5771 369451.9076 -4536.9175 -4499.5771 PRESSURE: 956 -4635.7 -106.812 -44.2192 -106.812 -4814.3 92.518 -44.2192 92.518 -4257.36 GPRESSURE: 956 -4589.25 -108.909 -46.7455 -99.7474 -4713.22 73.7443 -46.6765 83.6417 -4213.73 ENERGY: 956 3055.3601 4025.5790 5725.9778 12.0927 -106658.0121 3624.4076 0.0000 0.0000 0.0000 -90214.5948 0.0000 -90214.5948 -90214.5948 0.0000 -4569.1182 -4505.4006 369451.9076 -4569.1182 -4505.4006 LINE MINIMIZER BRACKET: DX 0.000376018 0.000752035 DU -9.07127 9.5577 DUDX -36394.3 -11877.3 37536 PRESSURE: 957 -4602.42 -102.714 -47.0462 -102.714 -4771.67 96.1783 -47.0462 96.1783 -4255.19 GPRESSURE: 957 -4573.17 -106.525 -48.6287 -93.1228 -4704.87 84.2579 -48.178 94.613 -4224.55 ENERGY: 957 3037.0274 4013.4810 5727.0967 12.1187 -106627.7547 3612.7833 0.0000 0.0000 0.0000 -90225.2475 0.0000 -90225.2475 -90225.2475 0.0000 -4543.0942 -4500.8658 369451.9076 -4543.0942 -4500.8658 LINE MINIMIZER BRACKET: DX 0.000181648 0.000570387 DU -1.09501 10.6527 DUDX -11877.3 8.03966 37536 LINE MINIMIZER REDUCING GRADIENT FROM 41185.9 TO 41.1859 PRESSURE: 958 -4602.83 -102.254 -47.316 -102.254 -4767.43 92.1415 -47.316 92.1415 -4261.46 GPRESSURE: 958 -4577.67 -106.009 -48.9731 -95.7548 -4704.12 82.9395 -49.1856 92.8081 -4233.91 ENERGY: 958 3031.8063 4015.3883 5726.3927 12.0836 -106643.2816 3617.1767 0.0000 0.0000 0.0000 -90240.4340 0.0000 -90240.4340 -90240.4340 0.0000 -4543.9102 -4505.2348 369451.9076 -4543.9102 -4505.2348 PRESSURE: 959 -4606.31 -101.659 -47.5974 -101.659 -4766.09 88.1167 -47.5974 88.1167 -4270.98 GPRESSURE: 959 -4582.49 -105.404 -49.2654 -98.3151 -4703.49 81.5799 -50.1527 90.9577 -4243.58 ENERGY: 959 3031.1673 4018.8549 5725.7852 12.0766 -106658.9394 3621.9534 0.0000 0.0000 0.0000 -90249.1021 0.0000 -90249.1021 -90249.1021 0.0000 -4547.7939 -4509.8540 369451.9076 -4547.7939 -4509.8540 PRESSURE: 960 -4622.13 -100.11 -48.0589 -100.11 -4771.9 80.2405 -48.0589 80.2405 -4299.84 GPRESSURE: 960 -4592.79 -103.991 -49.5376 -103.241 -4702.39 78.8777 -51.8266 87.2458 -4263.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 3043.6322 4030.4671 5724.8614 12.1478 -106690.5401 3632.6962 0.0000 0.0000 0.0000 -90246.7354 0.0000 -90246.7354 -90246.7354 0.0000 -4564.6253 -4519.7065 369451.9076 -4564.6253 -4519.7065 LINE MINIMIZER BRACKET: DX 0.000447289 0.000894579 DU -8.66815 2.36674 DUDX -26629.1 -12053 17184.5 PRESSURE: 961 -4611.45 -101.126 -47.8179 -101.126 -4767.03 84.822 -47.8179 84.822 -4281.18 GPRESSURE: 961 -4586.69 -104.9 -49.436 -100.405 -4702.94 80.4317 -50.902 89.3996 -4251.72 ENERGY: 961 3034.0614 4022.8612 5725.3594 12.0919 -106671.8354 3626.1631 0.0000 0.0000 0.0000 -90251.2983 0.0000 -90251.2983 -90251.2983 0.0000 -4553.2205 -4513.7834 369451.9076 -4553.2205 -4513.7834 LINE MINIMIZER BRACKET: DX 0.00036678 0.000527798 DU -2.19614 4.56288 DUDX -12053 -80.6606 17184.5 PRESSURE: 962 -4612.27 -101.017 -47.8585 -101.017 -4767.33 84.3623 -47.8585 84.3623 -4282.79 GPRESSURE: 962 -4587.22 -104.798 -49.4657 -100.676 -4702.87 80.2792 -51.0159 89.1851 -4252.87 ENERGY: 962 3034.7314 4023.5241 5725.3035 12.0957 -106673.6595 3626.7910 0.0000 0.0000 0.0000 -90251.2138 0.0000 -90251.2138 -90251.2138 0.0000 -4554.1299 -4514.3210 369451.9076 -4554.1299 -4514.3210 LINE MINIMIZER BRACKET: DX 0.00036678 5.27798e-05 DU -2.19614 0.0844724 DUDX -12053 -80.6606 1644.04 PRESSURE: 963 -4611.54 -101.115 -47.814 -101.115 -4767.06 84.7714 -47.814 84.7714 -4281.34 GPRESSURE: 963 -4586.75 -104.889 -49.4308 -100.431 -4702.93 80.4122 -50.9054 89.3731 -4251.84 ENERGY: 963 3034.1256 4022.9265 5725.3538 12.0923 -106672.0202 3626.2256 0.0000 0.0000 0.0000 -90251.2964 0.0000 -90251.2964 -90251.2964 0.0000 -4553.3122 -4513.8395 369451.9076 -4553.3122 -4513.8395 LINE MINIMIZER BRACKET: DX 0.00036678 5.27798e-06 DU -2.19614 0.00185703 DUDX -12053 -80.6606 91.8519 PRESSURE: 964 -4611.46 -101.125 -47.8174 -101.125 -4767.03 84.8194 -47.8174 84.8194 -4281.2 GPRESSURE: 964 -4586.7 -104.898 -49.4353 -100.407 -4702.94 80.4323 -50.9021 89.3995 -4251.73 ENERGY: 964 3034.0678 4022.8677 5725.3588 12.0920 -106671.8534 3626.1694 0.0000 0.0000 0.0000 -90251.2977 0.0000 -90251.2977 -90251.2977 0.0000 -4553.2292 -4513.7885 369451.9076 -4553.2292 -4513.7885 LINE MINIMIZER BRACKET: DX 0.00036678 5.27798e-07 DU -2.19614 0.000612749 DUDX -12053 -80.6606 -63.4244 PRESSURE: 965 -4611.45 -101.126 -47.8179 -101.126 -4767.03 84.822 -47.8179 84.822 -4281.18 GPRESSURE: 965 -4586.69 -104.9 -49.436 -100.405 -4702.94 80.4317 -50.902 89.3996 -4251.72 ENERGY: 965 3034.0614 4022.8612 5725.3594 12.0919 -106671.8354 3626.1631 0.0000 0.0000 0.0000 -90251.2983 0.0000 -90251.2983 -90251.2983 0.0000 -4553.2205 -4513.7834 369451.9076 -4553.2205 -4513.7834 LINE MINIMIZER REDUCING GRADIENT FROM 47793 TO 47.793 PRESSURE: 966 -4601.95 -100.091 -52.2425 -100.091 -4757.64 84.4169 -52.2425 84.4169 -4276.83 GPRESSURE: 966 -4583.62 -103.241 -52.6341 -100.692 -4709.57 82.3179 -53.2967 91.9726 -4258.29 ENERGY: 966 3030.1474 4023.9584 5724.7246 12.1014 -106688.7882 3630.1817 0.0000 0.0000 0.0000 -90267.6747 0.0000 -90267.6747 -90267.6747 0.0000 -4545.4713 -4517.1579 369451.9076 -4545.4713 -4517.1579 PRESSURE: 967 -4595.76 -98.9318 -56.7307 -98.9318 -4751.38 83.8846 -56.7307 83.8846 -4275.64 GPRESSURE: 967 -4580.8 -101.421 -55.7524 -100.844 -4716.15 83.9785 -55.6397 94.2655 -4265.12 ENERGY: 967 3029.7603 4026.6686 5724.1826 12.1297 -106705.8502 3634.6237 0.0000 0.0000 0.0000 -90278.4853 0.0000 -90278.4853 -90278.4853 0.0000 -4540.9251 -4520.6910 369451.9076 -4540.9251 -4520.6910 PRESSURE: 968 -4593.51 -96.2186 -66.0942 -96.2186 -4749.02 83.3706 -66.0942 83.3706 -4282.49 GPRESSURE: 968 -4576.11 -97.2737 -61.9967 -100.694 -4729.96 87.5903 -60.3418 99.0049 -4279.27 ENERGY: 968 3039.5754 4036.9319 5723.3742 12.2417 -106740.5556 3644.8191 0.0000 0.0000 0.0000 -90283.6133 0.0000 -90283.6133 -90283.6133 0.0000 -4541.6760 -4528.4456 369451.9076 -4541.6760 -4528.4456 PRESSURE: 969 -4628.16 -89.5076 -85.9073 -89.5076 -4783.99 83.4566 -85.9073 83.4566 -4333.72 GPRESSURE: 969 -4569.05 -87.2598 -74.1152 -98.8508 -4759.16 94.9235 -69.3841 108.016 -4310.05 ENERGY: 969 3101.8310 4076.8273 5722.8244 12.6855 -106811.9449 3670.7973 0.0000 0.0000 0.0000 -90226.9793 0.0000 -90226.9793 -90226.9793 0.0000 -4581.9559 -4546.0872 369451.9076 -4581.9559 -4546.0872 LINE MINIMIZER BRACKET: DX 0.000802823 0.00160565 DU -5.12808 56.6341 DUDX -20286.9 7357.83 63390.3 PRESSURE: 970 -4592.68 -96.9894 -63.556 -96.9894 -4748.32 83.4597 -63.556 83.4597 -4279.43 GPRESSURE: 970 -4577.13 -98.4446 -60.3424 -100.788 -4726.18 86.6094 -59.0966 97.7403 -4275.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 3035.5630 4033.5519 5723.5548 12.2046 -106731.1458 3641.9154 0.0000 0.0000 0.0000 -90284.3561 0.0000 -90284.3561 -90284.3561 0.0000 -4540.1438 -4526.2350 369451.9076 -4540.1438 -4526.2350 LINE MINIMIZER BRACKET: DX 0.00058795 0.000214873 DU -5.8708 0.742718 DUDX -20286.9 -59.4387 7357.83 PRESSURE: 971 -4592.73 -96.898 -63.802 -96.898 -4748.34 83.4441 -63.802 83.4441 -4279.72 GPRESSURE: 971 -4577.04 -98.313 -60.5011 -100.765 -4726.55 86.7006 -59.2149 97.8625 -4275.8 ENERGY: 971 3035.9186 4033.8691 5723.5356 12.2080 -106732.0914 3642.1999 0.0000 0.0000 0.0000 -90284.3601 0.0000 -90284.3601 -90284.3601 0.0000 -4540.2623 -4526.4611 369451.9076 -4540.2623 -4526.4611 LINE MINIMIZER BRACKET: DX 2.14873e-05 0.000193386 DU -0.00403654 0.746755 DUDX -59.4387 681.468 7357.83 PRESSURE: 972 -4592.7 -96.9343 -63.7086 -96.9343 -4748.34 83.4582 -63.7086 83.4582 -4279.6 GPRESSURE: 972 -4577.06 -98.3648 -60.4429 -100.774 -4726.41 86.6726 -59.172 97.8227 -4275.64 ENERGY: 972 3035.7780 4033.7442 5723.5431 12.2067 -106731.7184 3642.0883 0.0000 0.0000 0.0000 -90284.3581 0.0000 -90284.3581 -90284.3581 0.0000 -4540.2124 -4526.3700 369451.9076 -4540.2124 -4526.3700 LINE MINIMIZER BRACKET: DX 8.422e-06 0.000193386 DU -0.00195918 0.746755 DUDX 391.019 681.468 7357.83 PRESSURE: 973 -4592.73 -96.898 -63.802 -96.898 -4748.34 83.4441 -63.802 83.4441 -4279.72 GPRESSURE: 973 -4577.04 -98.313 -60.5012 -100.765 -4726.55 86.7006 -59.2149 97.8625 -4275.8 ENERGY: 973 3035.9186 4033.8691 5723.5356 12.2080 -106732.0914 3642.1999 0.0000 0.0000 0.0000 -90284.3601 0.0000 -90284.3601 -90284.3601 0.0000 -4540.2623 -4526.4612 369451.9076 -4540.2623 -4526.4612 LINE MINIMIZER REDUCING GRADIENT FROM 53619 TO 53.619 PRESSURE: 974 -4594.99 -100.945 -52.8725 -100.945 -4715.8 83.3933 -52.8725 83.3933 -4252.04 GPRESSURE: 974 -4581.98 -98.4807 -45.7704 -103.141 -4711.2 78.9498 -41.4132 92.1236 -4258.18 ENERGY: 974 3033.5563 4036.3761 5722.6490 12.1538 -106764.7258 3651.2341 0.0000 0.0000 0.0000 -90308.7564 0.0000 -90308.7564 -90308.7564 0.0000 -4520.9429 -4517.1193 369451.9076 -4520.9429 -4517.1193 PRESSURE: 975 -4612.59 -103.722 -42.4342 -103.722 -4698.52 84.2415 -42.4342 84.2415 -4239.48 GPRESSURE: 975 -4587.95 -97.4511 -30.9407 -104.357 -4696.48 71.4639 -23.4531 86.4953 -4242.21 ENERGY: 975 3053.8347 4045.6746 5722.0945 12.1631 -106797.8928 3662.3322 0.0000 0.0000 0.0000 -90301.7936 0.0000 -90301.7936 -90301.7936 0.0000 -4516.8618 -4508.8801 369451.9076 -4516.8618 -4508.8801 LINE MINIMIZER BRACKET: DX 0.000744221 0.000744221 DU -24.3963 6.96284 DUDX -53619 -11750.1 30302.7 PRESSURE: 976 -4598.33 -101.829 -49.9308 -101.829 -4709.55 83.594 -49.9308 83.594 -4247.08 GPRESSURE: 976 -4583.52 -98.2983 -41.6658 -103.58 -4707.13 76.8914 -36.4379 90.5961 -4253.63 ENERGY: 976 3036.9257 4038.2831 5722.4609 12.1501 -106773.9418 3654.1111 0.0000 0.0000 0.0000 -90310.0109 0.0000 -90310.0109 -90310.0109 0.0000 -4518.3186 -4514.7589 369451.9076 -4518.3186 -4514.7589 LINE MINIMIZER BRACKET: DX 0.000207162 0.00053706 DU -1.25445 8.21729 DUDX -11750.1 -66.5026 30302.7 PRESSURE: 977 -4599.42 -102.065 -49.1654 -102.065 -4708.08 83.6366 -49.1654 83.6366 -4245.97 GPRESSURE: 977 -4583.97 -98.2584 -40.5911 -103.7 -4706.04 76.3385 -35.1386 90.1837 -4252.45 ENERGY: 977 3038.0856 4038.8633 5722.4164 12.1499 -106776.3312 3654.8834 0.0000 0.0000 0.0000 -90309.9326 0.0000 -90309.9326 -90309.9326 0.0000 -4517.8240 -4514.1531 369451.9076 -4517.8240 -4514.1531 LINE MINIMIZER BRACKET: DX 0.000207162 5.3706e-05 DU -1.25445 0.0782765 DUDX -11750.1 -66.5026 2965.21 PRESSURE: 978 -4598.44 -101.852 -49.8566 -101.852 -4709.39 83.5978 -49.8566 83.5978 -4246.97 GPRESSURE: 978 -4583.57 -98.2933 -41.5616 -103.591 -4707.01 76.8355 -36.3108 90.5552 -4253.52 ENERGY: 978 3037.0364 4038.3395 5722.4564 12.1500 -106774.1819 3654.1879 0.0000 0.0000 0.0000 -90310.0117 0.0000 -90310.0117 -90310.0117 0.0000 -4518.2669 -4514.6995 369451.9076 -4518.2669 -4514.6995 LINE MINIMIZER BRACKET: DX 5.3706e-06 4.83354e-05 DU -0.000830515 0.0791071 DUDX -66.5026 236.827 2965.21 PRESSURE: 979 -4598.41 -101.85 -49.88 -101.85 -4709.44 83.5983 -49.88 83.5983 -4247.01 GPRESSURE: 979 -4583.56 -98.2999 -41.5942 -103.593 -4707.05 76.8543 -36.3502 90.5692 -4253.55 ENERGY: 979 3037.0028 4038.3224 5722.4578 12.1500 -106774.1147 3654.1646 0.0000 0.0000 0.0000 -90310.0171 0.0000 -90310.0171 -90310.0171 0.0000 -4518.2881 -4514.7231 369451.9076 -4518.2881 -4514.7231 LINE MINIMIZER BRACKET: DX 3.74607e-06 1.62453e-06 DU -0.00615682 0.0053263 DUDX -66.5026 145.076 236.827 PRESSURE: 980 -4598.4 -101.847 -49.8855 -101.847 -4709.46 83.5987 -49.8855 83.5987 -4247.02 GPRESSURE: 980 -4583.56 -98.2986 -41.6018 -103.59 -4707.07 76.8589 -36.3594 90.5727 -4253.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 3036.9951 4038.3185 5722.4581 12.1500 -106774.0998 3654.1593 0.0000 0.0000 0.0000 -90310.0189 0.0000 -90310.0189 -90310.0189 0.0000 -4518.2936 -4514.7291 369451.9076 -4518.2936 -4514.7291 LINE MINIMIZER BRACKET: DX 3.37146e-06 3.74607e-07 DU -0.00799286 0.00183604 DUDX -66.5026 123.946 145.076 PRESSURE: 981 -4598.4 -101.844 -49.8878 -101.844 -4709.47 83.5993 -49.8878 83.5993 -4247.02 GPRESSURE: 981 -4583.55 -98.2978 -41.606 -103.588 -4707.07 76.8633 -36.3651 90.5762 -4253.57 ENERGY: 981 3036.9881 4038.3149 5722.4584 12.1500 -106774.0823 3654.1545 0.0000 0.0000 0.0000 -90310.0164 0.0000 -90310.0164 -90310.0164 0.0000 -4518.2944 -4514.7304 369451.9076 -4518.2944 -4514.7304 LINE MINIMIZER BRACKET: DX 3.37146e-07 3.74607e-07 DU -0.00248247 0.00183604 DUDX 104.905 123.946 145.076 PRESSURE: 982 -4598.4 -101.847 -49.8855 -101.847 -4709.46 83.5987 -49.8855 83.5987 -4247.02 GPRESSURE: 982 -4583.56 -98.2986 -41.6018 -103.59 -4707.07 76.8589 -36.3594 90.5727 -4253.56 ENERGY: 982 3036.9951 4038.3185 5722.4581 12.1500 -106774.0998 3654.1593 0.0000 0.0000 0.0000 -90310.0189 0.0000 -90310.0189 -90310.0189 0.0000 -4518.2936 -4514.7291 369451.9076 -4518.2936 -4514.7291 LINE MINIMIZER REDUCING GRADIENT FROM 43565.2 TO 43.5652 PRESSURE: 983 -4584.5 -101.857 -55.2585 -101.857 -4700.59 90.4247 -55.2585 90.4247 -4245.15 GPRESSURE: 983 -4575.72 -97.3336 -47.5752 -103.143 -4703.41 84.2478 -42.8497 96.3508 -4251.16 ENERGY: 983 3032.8992 4035.8004 5721.9620 12.1237 -106784.9034 3657.2234 0.0000 0.0000 0.0000 -90324.8946 0.0000 -90324.8946 -90324.8946 0.0000 -4510.0826 -4510.0944 369451.9076 -4510.0826 -4510.0944 PRESSURE: 984 -4573.82 -101.763 -60.6013 -101.763 -4694.91 97.4242 -60.6013 97.4242 -4246.45 GPRESSURE: 984 -4568.21 -96.3503 -53.5161 -102.68 -4700.05 91.6912 -49.2867 102.187 -4249.12 ENERGY: 984 3032.6722 4034.7617 5721.5243 12.1334 -106795.9658 3660.6839 0.0000 0.0000 0.0000 -90334.1903 0.0000 -90334.1903 -90334.1903 0.0000 -4505.0613 -4505.7968 369451.9076 -4505.0613 -4505.7968 PRESSURE: 985 -4561.12 -101.095 -71.5427 -101.095 -4691.9 111.783 -71.5427 111.783 -4258.84 GPRESSURE: 985 -4553.19 -94.164 -65.6099 -101.499 -4693.09 106.582 -62.3745 113.838 -4246.39 ENERGY: 985 3043.8284 4037.1210 5720.8249 12.2614 -106818.2900 3668.8350 0.0000 0.0000 0.0000 -90335.4192 0.0000 -90335.4192 -90335.4192 0.0000 -4503.9561 -4497.5573 369451.9076 -4503.9561 -4497.5573 PRESSURE: 986 -4572.19 -97.9776 -93.8401 -97.9776 -4721.28 141.967 -93.8401 141.967 -4321.56 GPRESSURE: 986 -4524.84 -89.0769 -90.1064 -98.3717 -4680.13 136.45 -88.8099 137.181 -4244.89 ENERGY: 986 3112.7525 4059.5839 5720.1335 12.9548 -106864.7723 3690.3836 0.0000 0.0000 0.0000 -90268.9641 0.0000 -90268.9641 -90268.9641 0.0000 -4538.3438 -4483.2884 369451.9076 -4538.3438 -4483.2884 LINE MINIMIZER BRACKET: DX 0.00081774 0.00163548 DU -1.2289 66.4551 DUDX -15677.5 12332.8 68983.6 PRESSURE: 987 -4565.18 -101.423 -66.6629 -101.423 -4691.74 105.313 -66.6629 105.313 -4251.76 GPRESSURE: 987 -4559.71 -95.1268 -60.2171 -102.016 -4696.11 99.9348 -56.5415 108.634 -4247.44 ENERGY: 987 3036.9429 4035.3388 5721.1076 12.1865 -106808.2258 3664.9958 0.0000 0.0000 0.0000 -90337.6543 0.0000 -90337.6543 -90337.6543 0.0000 -4502.8939 -4501.0889 369451.9076 -4502.8939 -4501.0889 LINE MINIMIZER BRACKET: DX 0.000453281 0.000364459 DU -3.464 2.2351 DUDX -15677.5 -170.141 12332.8 PRESSURE: 988 -4564.67 -101.405 -67.1372 -101.405 -4691.69 105.965 -67.1372 105.965 -4252.37 GPRESSURE: 988 -4559.07 -95.044 -60.7438 -101.976 -4695.84 100.61 -57.113 109.162 -4247.34 ENERGY: 988 3037.4930 4035.4641 5721.0772 12.1927 -106809.2470 3665.3646 0.0000 0.0000 0.0000 -90337.6554 0.0000 -90337.6554 -90337.6554 0.0000 -4502.9117 -4500.7491 369451.9076 -4502.9117 -4500.7491 LINE MINIMIZER BRACKET: DX 3.64459e-05 0.000328013 DU -0.00107202 2.23618 DUDX -170.141 1078.46 12332.8 LINE MINIMIZER REDUCING GRADIENT FROM 55746.5 TO 55.7465 PRESSURE: 989 -4557.75 -100.788 -53.9796 -100.788 -4690.95 99.3351 -53.9796 99.3351 -4237.65 GPRESSURE: 989 -4553.4 -98.2572 -53.6205 -106.284 -4701.1 100.278 -50.1194 104.881 -4225.27 ENERGY: 989 3038.6372 4028.5330 5719.8109 12.2015 -106833.9697 3673.4199 0.0000 0.0000 0.0000 -90361.3672 0.0000 -90361.3672 -90361.3672 0.0000 -4495.4519 -4493.2562 369451.9076 -4495.4519 -4493.2562 PRESSURE: 990 -4566.72 -99.3443 -40.9746 -99.3443 -4705.71 93.5166 -40.9746 93.5166 -4239.14 GPRESSURE: 990 -4549.09 -100.901 -46.8383 -109.955 -4707.49 100.255 -43.4188 100.92 -4204.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 3061.3349 4028.6179 5718.9294 12.3538 -106859.4086 3683.6142 0.0000 0.0000 0.0000 -90354.5584 0.0000 -90354.5584 -90354.5584 0.0000 -4503.8536 -4487.1658 369451.9076 -4503.8536 -4487.1658 LINE MINIMIZER BRACKET: DX 0.000699448 0.000699448 DU -23.7119 6.8088 DUDX -55746.5 -12242.8 31534.2 PRESSURE: 991 -4558.65 -100.481 -50.3451 -100.481 -4693.53 97.6055 -50.3451 97.6055 -4236.38 GPRESSURE: 991 -4552.06 -99.0625 -51.7004 -107.381 -4702.8 100.21 -48.227 103.712 -4219.37 ENERGY: 991 3042.7894 4027.8532 5719.5267 12.2296 -106840.9695 3676.0389 0.0000 0.0000 0.0000 -90362.5317 0.0000 -90362.5317 -90362.5317 0.0000 -4496.1872 -4491.4100 369451.9076 -4496.1872 -4491.4100 LINE MINIMIZER BRACKET: DX 0.000194819 0.000504629 DU -1.16446 7.97326 DUDX -12242.8 -82.1238 31534.2 PRESSURE: 992 -4559.08 -100.405 -49.3934 -100.405 -4694.38 97.1899 -49.3934 97.1899 -4236.28 GPRESSURE: 992 -4551.73 -99.2743 -51.1945 -107.67 -4703.23 100.215 -47.7294 103.433 -4217.89 ENERGY: 992 3044.1378 4027.7658 5719.4580 12.2387 -106842.7939 3676.7447 0.0000 0.0000 0.0000 -90362.4490 0.0000 -90362.4490 -90362.4490 0.0000 -4496.5805 -4490.9508 369451.9076 -4496.5805 -4490.9508 LINE MINIMIZER BRACKET: DX 0.000194819 5.04629e-05 DU -1.16446 0.0826709 DUDX -12242.8 -82.1238 3071.73 PRESSURE: 993 -4558.69 -100.479 -50.2498 -100.479 -4693.63 97.5691 -50.2498 97.5691 -4236.38 GPRESSURE: 993 -4552.04 -99.0887 -51.6497 -107.414 -4702.85 100.215 -48.1778 103.69 -4219.24 ENERGY: 993 3042.9192 4027.8428 5719.5198 12.2304 -106841.1638 3676.1090 0.0000 0.0000 0.0000 -90362.5425 0.0000 -90362.5425 -90362.5425 0.0000 -4496.2353 -4491.3764 369451.9076 -4496.2353 -4491.3764 LINE MINIMIZER BRACKET: DX 5.04629e-06 4.54166e-05 DU -0.0108373 0.0935082 DUDX -82.1238 233.068 3071.73 PRESSURE: 994 -4558.69 -100.48 -50.2578 -100.48 -4693.62 97.5742 -50.2578 97.5742 -4236.39 GPRESSURE: 994 -4552.04 -99.0866 -51.653 -107.411 -4702.85 100.215 -48.1812 103.694 -4219.26 ENERGY: 994 3042.9062 4027.8439 5719.5205 12.2304 -106841.1466 3676.1020 0.0000 0.0000 0.0000 -90362.5438 0.0000 -90362.5438 -90362.5438 0.0000 -4496.2329 -4491.3823 369451.9076 -4496.2329 -4491.3823 LINE MINIMIZER BRACKET: DX 4.54166e-06 5.04629e-07 DU -0.0121438 0.00130652 DUDX -82.1238 201.562 233.068 PRESSURE: 995 -4558.69 -100.481 -50.266 -100.481 -4693.61 97.5738 -50.266 97.5738 -4236.38 GPRESSURE: 995 -4552.04 -99.0856 -51.6573 -107.41 -4702.84 100.211 -48.1853 103.692 -4219.26 ENERGY: 995 3042.8944 4027.8448 5719.5211 12.2303 -106841.1270 3676.0957 0.0000 0.0000 0.0000 -90362.5408 0.0000 -90362.5408 -90362.5408 0.0000 -4496.2263 -4491.3830 369451.9076 -4496.2263 -4491.3830 LINE MINIMIZER BRACKET: DX 4.54166e-07 5.04629e-07 DU -0.00305373 0.00130652 DUDX 173.183 201.562 233.068 PRESSURE: 996 -4558.69 -100.48 -50.2578 -100.48 -4693.62 97.5742 -50.2578 97.5742 -4236.39 GPRESSURE: 996 -4552.04 -99.0866 -51.653 -107.411 -4702.85 100.215 -48.1812 103.694 -4219.26 ENERGY: 996 3042.9062 4027.8439 5719.5205 12.2304 -106841.1467 3676.1020 0.0000 0.0000 0.0000 -90362.5438 0.0000 -90362.5438 -90362.5438 0.0000 -4496.2329 -4491.3823 369451.9076 -4496.2329 -4491.3823 LINE MINIMIZER REDUCING GRADIENT FROM 46527 TO 46.527 PRESSURE: 997 -4568.79 -99.3871 -47.7701 -99.3871 -4696.6 94.4022 -47.7701 94.4022 -4242.01 GPRESSURE: 997 -4558.7 -99.3494 -50.2151 -106.691 -4706.72 97.486 -46.374 100.478 -4226.54 ENERGY: 997 3042.3797 4022.4923 5718.9306 12.1644 -106852.8610 3679.4336 0.0000 0.0000 0.0000 -90377.4604 0.0000 -90377.4604 -90377.4604 0.0000 -4502.4677 -4497.3204 369451.9076 -4502.4677 -4497.3204 PRESSURE: 998 -4582.2 -98.081 -45.2644 -98.081 -4702.88 91.3868 -45.2644 91.3868 -4251.09 GPRESSURE: 998 -4565.56 -99.3401 -48.8043 -105.694 -4710.78 94.851 -44.5767 97.3423 -4234.34 ENERGY: 998 3045.8142 4018.5300 5718.4302 12.1105 -106864.8094 3683.1897 0.0000 0.0000 0.0000 -90386.7348 0.0000 -90386.7348 -90386.7348 0.0000 -4512.0550 -4503.5601 369451.9076 -4512.0550 -4503.5601 PRESSURE: 999 -4618.91 -95.2289 -40.1774 -95.2289 -4724.94 85.7818 -40.1774 85.7818 -4278.64 GPRESSURE: 999 -4579.85 -98.9075 -46.0259 -103.229 -4719.07 89.7852 -41.038 91.243 -4250.5 ENERGY: 999 3064.6160 4014.7754 5717.6976 12.0387 -106888.9997 3692.0192 0.0000 0.0000 0.0000 -90387.8530 0.0000 -90387.8530 -90387.8530 0.0000 -4540.8290 -4516.4752 369451.9076 -4540.8290 -4516.4752 PRESSURE: 1000 -4730.97 -87.9717 -29.37 -87.9717 -4808.02 76.043 -29.37 76.043 -4372.23 GPRESSURE: 1000 -4609.73 -95.8162 -40.3001 -95.9006 -4737.33 80.2448 -33.8521 79.6226 -4285.88 TIMING: 1000 CPU: 11.5391, 0.0110836/step Wall: 11.5391, 0.0110836/step, 0.00923633 hours remaining, 3755.773438 MB of memory 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 3150.4532 4023.9536 5717.2912 12.0385 -106939.0596 3715.2962 0.0000 0.0000 0.0000 -90320.0269 0.0000 -90320.0269 -90320.0269 0.0000 -4637.0733 -4544.3122 369451.9076 -4637.0733 -4544.3122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.000767043 0.00153409 DU -1.11817 67.8261 DUDX -16632.3 13524.5 74889.2 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.006 seconds, 3755.773 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, 3755.773 MB of memory in use PRESSURE: 1001 -4600.64 -96.6431 -42.5015 -96.6431 -4713.35 88.2654 -42.5015 88.2654 -4264.58 GPRESSURE: 1001 -4573.24 -99.2562 -47.2893 -104.505 -4715.23 92.0628 -42.6372 93.9899 -4243.05 ENERGY: 1001 3054.1548 4015.7814 5717.9841 12.0652 -106877.9678 3687.8125 0.0000 0.0000 0.0000 -90390.1699 0.0000 -90390.1699 -90390.1699 0.0000 -4526.1917 -4510.5078 369451.9076 -4526.1917 -4510.5078 LINE MINIMIZER BRACKET: DX 0.000420838 0.000346205 DU -3.43508 2.31691 DUDX -16632.3 -123.413 13524.5 PRESSURE: 1002 -4602.35 -96.5163 -42.2809 -96.5163 -4714.4 88.0108 -42.2809 88.0108 -4265.92 GPRESSURE: 1002 -4573.89 -99.2378 -47.1742 -104.394 -4715.62 91.8312 -42.4878 93.7117 -4243.83 ENERGY: 1002 3055.0544 4015.6298 5717.9522 12.0621 -106879.0845 3688.2166 0.0000 0.0000 0.0000 -90390.1693 0.0000 -90390.1693 -90390.1693 0.0000 -4527.5562 -4511.1154 369451.9076 -4527.5562 -4511.1154 LINE MINIMIZER BRACKET: DX 0.000420838 3.46205e-05 DU -3.43508 0.000519376 DUDX -16632.3 -123.413 1238.73 LINE MINIMIZER REDUCING GRADIENT FROM 46837.2 TO 46.8372 PRESSURE: 1003 -4617.21 -92.5304 -48.7905 -92.5304 -4731.41 97.1553 -48.7905 97.1553 -4288 GPRESSURE: 1003 -4572.75 -96.3361 -51.9733 -98.8781 -4709.84 98.4949 -45.3719 98.9472 -4257.23 ENERGY: 1003 3052.8148 4010.3783 5717.1572 12.0093 -106900.5442 3693.8884 0.0000 0.0000 0.0000 -90414.2963 0.0000 -90414.2963 -90414.2963 0.0000 -4545.5410 -4513.2727 369451.9076 -4545.5410 -4513.2727 PRESSURE: 1004 -4644.46 -87.8493 -55.2337 -87.8493 -4761.4 106.086 -55.2337 106.086 -4323.37 GPRESSURE: 1004 -4571.8 -93.0953 -56.6433 -93.0141 -4704.48 104.995 -48.208 104.075 -4271.59 ENERGY: 1004 3064.4516 4010.4240 5716.7229 12.1362 -106922.5702 3701.3230 0.0000 0.0000 0.0000 -90417.5125 0.0000 -90417.5125 -90417.5125 0.0000 -4576.4081 -4515.9580 369451.9076 -4576.4081 -4515.9580 PRESSURE: 1005 -4736.65 -76.5123 -68.081 -76.5123 -4859.11 123.805 -68.081 123.805 -4433.84 GPRESSURE: 1005 -4570.94 -85.7451 -65.815 -80.466 -4693.85 118.09 -53.9843 114.578 -4302.95 ENERGY: 1005 3129.4851 4026.4791 5716.9413 12.9307 -106968.3361 3721.8537 0.0000 0.0000 0.0000 -90360.6463 0.0000 -90360.6463 -90360.6463 0.0000 -4676.5355 -4522.5775 369451.9076 -4676.5355 -4522.5775 LINE MINIMIZER BRACKET: DX 0.000739185 0.00147837 DU -3.21615 56.8662 DUDX -18614.6 9752.19 67234.4 PRESSURE: 1006 -4633.65 -89.5432 -52.9821 -89.5432 -4749.53 103.019 -52.9821 103.019 -4309.64 GPRESSURE: 1006 -4572.12 -94.2475 -55.0134 -95.0784 -4706.26 102.765 -47.1987 102.308 -4266.53 ENERGY: 1006 3058.8586 4009.8079 5716.8320 12.0720 -106914.8832 3698.5477 0.0000 0.0000 0.0000 -90418.7650 0.0000 -90418.7650 -90418.7650 0.0000 -4564.2751 -4514.9672 369451.9076 -4564.2751 -4514.9672 LINE MINIMIZER BRACKET: DX 0.000483615 0.00025557 DU -4.46867 1.25252 DUDX -18614.6 -75.597 9752.19 PRESSURE: 1007 -4634.62 -89.374 -53.2077 -89.374 -4750.63 103.333 -53.2077 103.333 -4310.9 GPRESSURE: 1007 -4572.04 -94.1284 -55.1784 -94.8693 -4706.05 102.996 -47.3 102.493 -4266.98 ENERGY: 1007 3059.3432 4009.8409 5716.8191 12.0774 -106915.6135 3698.8154 0.0000 0.0000 0.0000 -90418.7174 0.0000 -90418.7174 -90418.7174 0.0000 -4565.3824 -4515.0261 369451.9076 -4565.3824 -4515.0261 LINE MINIMIZER BRACKET: DX 0.000483615 2.5557e-05 DU -4.46867 0.0475863 DUDX -18614.6 -75.597 906.139 PRESSURE: 1008 -4633.74 -89.5237 -53.0063 -89.5237 -4749.63 103.054 -53.0063 103.054 -4309.76 GPRESSURE: 1008 -4572.1 -94.2334 -55.0316 -95.0544 -4706.22 102.792 -47.2106 102.331 -4266.56 ENERGY: 1008 3058.9063 4009.8109 5716.8307 12.0725 -106914.9470 3698.5744 0.0000 0.0000 0.0000 -90418.7522 0.0000 -90418.7522 -90418.7522 0.0000 -4564.3755 -4514.9633 369451.9076 -4564.3755 -4514.9633 LINE MINIMIZER BRACKET: DX 0.000483615 2.5557e-06 DU -4.46867 0.0128186 DUDX -18614.6 -75.597 22.5977 LINE MINIMIZER REDUCING GRADIENT FROM 44049.9 TO 44.0499 PRESSURE: 1009 -4635.18 -87.1211 -49.5153 -87.1211 -4764.01 100.028 -49.5153 100.028 -4286.97 GPRESSURE: 1009 -4575.91 -93.0117 -52.396 -90.9129 -4709.97 98.9841 -41.8098 98.5105 -4242.05 ENERGY: 1009 3054.4104 4007.4846 5716.0967 12.1663 -106933.5265 3703.4843 0.0000 0.0000 0.0000 -90439.8842 0.0000 -90439.8842 -90439.8842 0.0000 -4562.0544 -4509.3093 369451.9076 -4562.0544 -4509.3093 PRESSURE: 1010 -4648.67 -83.8396 -46.0019 -83.8396 -4790.64 97.645 -46.0019 97.645 -4277.77 GPRESSURE: 1010 -4580.48 -91.684 -49.6148 -86.6246 -4713.83 95.3791 -36.2397 94.835 -4219.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 3066.9838 4011.1464 5715.5699 12.3291 -106952.6898 3709.9801 0.0000 0.0000 0.0000 -90436.6805 0.0000 -90436.6805 -90436.6805 0.0000 -4572.3592 -4504.7170 369451.9076 -4572.3592 -4504.7170 LINE MINIMIZER BRACKET: DX 0.000759692 0.000759692 DU -21.132 3.2037 DUDX -44049.9 -11942.9 20265.1 PRESSURE: 1011 -4638.84 -86.0109 -48.2174 -86.0109 -4772.41 99.0666 -48.2174 99.0666 -4282.02 GPRESSURE: 1011 -4577.59 -92.5324 -51.3844 -89.3443 -4711.37 97.624 -39.7683 97.132 -4233.61 ENERGY: 1011 3057.0675 4008.1404 5715.8780 12.2183 -106940.5690 3705.6962 0.0000 0.0000 0.0000 -90441.5686 0.0000 -90441.5686 -90441.5686 0.0000 -4564.4251 -4507.5263 369451.9076 -4564.4251 -4507.5263 LINE MINIMIZER BRACKET: DX 0.000280722 0.000478971 DU -1.6844 4.8881 DUDX -11942.9 -57.1518 20265.1 PRESSURE: 1012 -4639.62 -85.8066 -48.0167 -85.8066 -4773.99 98.9043 -48.0167 98.9043 -4281.35 GPRESSURE: 1012 -4577.88 -92.4484 -51.2295 -89.0698 -4711.59 97.3887 -39.4401 96.8922 -4232.19 ENERGY: 1012 3057.7536 4008.3339 5715.8436 12.2281 -106941.7634 3706.0955 0.0000 0.0000 0.0000 -90441.5087 0.0000 -90441.5087 -90441.5087 0.0000 -4564.9856 -4507.2189 369451.9076 -4564.9856 -4507.2189 LINE MINIMIZER BRACKET: DX 0.000280722 4.78971e-05 DU -1.6844 0.0598294 DUDX -11942.9 -57.1518 1972.41 PRESSURE: 1013 -4638.91 -85.9919 -48.2008 -85.9919 -4772.56 99.0472 -48.2008 99.0472 -4281.95 GPRESSURE: 1013 -4577.62 -92.5254 -51.3729 -89.3185 -4711.39 97.5974 -39.7388 97.105 -4233.46 ENERGY: 1013 3057.1330 4008.1587 5715.8746 12.2193 -106940.6819 3705.7359 0.0000 0.0000 0.0000 -90441.5605 0.0000 -90441.5605 -90441.5605 0.0000 -4564.4721 -4507.4884 369451.9076 -4564.4721 -4507.4884 LINE MINIMIZER BRACKET: DX 0.000280722 4.78971e-06 DU -1.6844 0.00808516 DUDX -11942.9 -57.1518 145.795 PRESSURE: 1014 -4638.84 -86.0073 -48.2172 -86.0073 -4772.42 99.0625 -48.2172 99.0625 -4282.02 GPRESSURE: 1014 -4577.59 -92.5301 -51.3847 -89.3399 -4711.37 97.6193 -39.767 97.1272 -4233.6 ENERGY: 1014 3057.0740 4008.1422 5715.8777 12.2184 -106940.5789 3705.7002 0.0000 0.0000 0.0000 -90441.5664 0.0000 -90441.5664 -90441.5664 0.0000 -4564.4283 -4507.5209 369451.9076 -4564.4283 -4507.5209 LINE MINIMIZER BRACKET: DX 0.000280722 4.78971e-07 DU -1.6844 0.0021736 DUDX -11942.9 -57.1518 -36.8309 PRESSURE: 1015 -4638.84 -86.0109 -48.2174 -86.0109 -4772.41 99.0666 -48.2174 99.0666 -4282.02 GPRESSURE: 1015 -4577.59 -92.5324 -51.3843 -89.3443 -4711.37 97.624 -39.7684 97.132 -4233.61 ENERGY: 1015 3057.0675 4008.1404 5715.8780 12.2183 -106940.5690 3705.6962 0.0000 0.0000 0.0000 -90441.5686 0.0000 -90441.5686 -90441.5686 0.0000 -4564.4251 -4507.5263 369451.9076 -4564.4251 -4507.5263 LINE MINIMIZER REDUCING GRADIENT FROM 46685.1 TO 46.6851 PRESSURE: 1016 -4629.77 -87.0983 -46.9713 -87.0983 -4765.8 100.675 -46.9713 100.675 -4283.72 GPRESSURE: 1016 -4576.21 -93.6855 -51.8943 -88.6106 -4711.67 99.6282 -39.8165 99.4054 -4239.86 ENERGY: 1016 3052.2826 4008.3751 5715.4037 12.2162 -106952.0083 3708.1168 0.0000 0.0000 0.0000 -90455.6139 0.0000 -90455.6139 -90455.6139 0.0000 -4559.7628 -4509.2505 369451.9076 -4559.7628 -4509.2505 PRESSURE: 1017 -4624.03 -88.0599 -45.7758 -88.0599 -4762.53 102.277 -45.7758 102.277 -4288.89 GPRESSURE: 1017 -4575.15 -94.7672 -52.4459 -87.8098 -4712.24 101.627 -39.9107 101.651 -4246.64 ENERGY: 1017 3051.1924 4010.1759 5714.9918 12.2324 -106963.7352 3710.9290 0.0000 0.0000 0.0000 -90464.2136 0.0000 -90464.2136 -90464.2136 0.0000 -4558.4848 -4511.3443 369451.9076 -4558.4848 -4511.3443 PRESSURE: 1018 -4622.19 -89.5004 -43.3425 -89.5004 -4765.13 105.545 -43.3425 105.545 -4309.06 GPRESSURE: 1018 -4573.61 -96.5975 -53.4754 -85.8961 -4713.34 105.658 -40.0335 106.158 -4261.15 ENERGY: 1018 3060.1277 4018.4731 5714.3538 12.3204 -106987.4814 3717.7633 0.0000 0.0000 0.0000 -90464.4432 0.0000 -90464.4432 -90464.4432 0.0000 -4565.4612 -4516.0324 369451.9076 -4565.4612 -4516.0324 PRESSURE: 1019 -4656.37 -90.8377 -38.6704 -90.8377 -4807.34 112.643 -38.6704 112.643 -4389.85 GPRESSURE: 1019 -4572.08 -99.3506 -55.5357 -81.2237 -4715.81 114.176 -40.3356 115.486 -4295.04 ENERGY: 1019 3122.9261 4053.8098 5713.8024 12.7241 -107036.6132 3736.5448 0.0000 0.0000 0.0000 -90396.8060 0.0000 -90396.8060 -90396.8060 0.0000 -4617.8533 -4527.6413 369451.9076 -4617.8533 -4527.6413 LINE MINIMIZER BRACKET: DX 0.000724813 0.00144963 DU -0.229591 67.6371 DUDX -15769 15335.2 78505.5 PRESSURE: 1020 -4621.5 -88.8012 -44.4999 -88.8012 -4762.37 104.004 -44.4999 104.004 -4297.55 GPRESSURE: 1020 -4574.28 -95.6819 -52.9429 -86.8123 -4712.84 103.744 -39.9474 104.019 -4253.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 3053.8948 4013.6265 5714.6356 12.2680 -106975.8180 3714.2107 0.0000 0.0000 0.0000 -90467.1823 0.0000 -90467.1823 -90467.1823 0.0000 -4560.4771 -4513.6729 369451.9076 -4560.4771 -4513.6729 LINE MINIMIZER BRACKET: DX 0.000369741 0.000355072 DU -2.96874 2.73915 DUDX -15769 67.841 15335.2 PRESSURE: 1021 -4621.58 -88.7369 -44.6324 -88.7369 -4762.25 103.827 -44.6324 103.827 -4296.54 GPRESSURE: 1021 -4574.34 -95.5979 -52.8972 -86.919 -4712.79 103.529 -39.9496 103.78 -4253.16 ENERGY: 1021 3053.4509 4013.2082 5714.6683 12.2635 -106974.6009 3713.8635 0.0000 0.0000 0.0000 -90467.1465 0.0000 -90467.1465 -90467.1465 0.0000 -4560.1248 -4513.4271 369451.9076 -4560.1248 -4513.4271 LINE MINIMIZER BRACKET: DX 3.69741e-05 0.000355072 DU -0.0358644 2.73915 DUDX -1518.45 67.841 15335.2 PRESSURE: 1022 -4621.51 -88.805 -44.5143 -88.805 -4762.37 103.985 -44.5143 103.985 -4297.45 GPRESSURE: 1022 -4574.29 -95.6836 -52.9397 -86.834 -4712.84 103.72 -39.9494 103.993 -4253.82 ENERGY: 1022 3053.8487 4013.5839 5714.6388 12.2675 -106975.6984 3714.1758 0.0000 0.0000 0.0000 -90467.1835 0.0000 -90467.1835 -90467.1835 0.0000 -4560.4426 -4513.6503 369451.9076 -4560.4426 -4513.6503 LINE MINIMIZER BRACKET: DX 3.32767e-05 3.69741e-06 DU -0.0370814 0.001217 DUDX -1518.45 -90.7356 67.841 PRESSURE: 1023 -4621.51 -88.8042 -44.5108 -88.8042 -4762.37 103.987 -44.5108 103.987 -4297.46 GPRESSURE: 1023 -4574.29 -95.6829 -52.9382 -86.8313 -4712.84 103.723 -39.9474 103.995 -4253.83 ENERGY: 1023 3053.8537 4013.5885 5714.6385 12.2676 -106975.7114 3714.1796 0.0000 0.0000 0.0000 -90467.1836 0.0000 -90467.1836 -90467.1836 0.0000 -4560.4465 -4513.6530 369451.9076 -4560.4465 -4513.6530 LINE MINIMIZER BRACKET: DX 3.99498e-07 3.29791e-06 DU -3.72495e-05 0.00125425 DUDX -90.7356 -73.6319 67.841 PRESSURE: 1024 -4621.51 -88.8044 -44.5089 -88.8044 -4762.37 103.988 -44.5089 103.988 -4297.47 GPRESSURE: 1024 -4574.29 -95.6836 -52.9379 -86.8301 -4712.84 103.724 -39.9466 103.997 -4253.84 ENERGY: 1024 3053.8578 4013.5923 5714.6382 12.2676 -106975.7228 3714.1827 0.0000 0.0000 0.0000 -90467.1842 0.0000 -90467.1842 -90467.1842 0.0000 -4560.4503 -4513.6558 369451.9076 -4560.4503 -4513.6558 LINE MINIMIZER BRACKET: DX 3.29791e-07 2.96812e-06 DU -0.000605617 0.00185987 DUDX -73.6319 -59.4979 67.841 PRESSURE: 1025 -4621.51 -88.8053 -44.5096 -88.8053 -4762.37 103.989 -44.5096 103.989 -4297.48 GPRESSURE: 1025 -4574.29 -95.6848 -52.9399 -86.8295 -4712.84 103.725 -39.9481 103.999 -4253.84 ENERGY: 1025 3053.8615 4013.5957 5714.6379 12.2676 -106975.7311 3714.1855 0.0000 0.0000 0.0000 -90467.1828 0.0000 -90467.1828 -90467.1828 0.0000 -4560.4517 -4513.6562 369451.9076 -4560.4517 -4513.6562 LINE MINIMIZER BRACKET: DX 3.29791e-07 2.96812e-07 DU -0.000605617 0.00135283 DUDX -73.6319 -59.4979 -46.7724 PRESSURE: 1026 -4621.51 -88.8044 -44.5089 -88.8044 -4762.37 103.988 -44.5089 103.988 -4297.47 GPRESSURE: 1026 -4574.29 -95.6836 -52.9379 -86.83 -4712.84 103.724 -39.9466 103.997 -4253.84 ENERGY: 1026 3053.8578 4013.5923 5714.6382 12.2676 -106975.7228 3714.1827 0.0000 0.0000 0.0000 -90467.1842 0.0000 -90467.1842 -90467.1842 0.0000 -4560.4503 -4513.6558 369451.9076 -4560.4503 -4513.6558 LINE MINIMIZER REDUCING GRADIENT FROM 42567.9 TO 42.5679 PRESSURE: 1027 -4613.74 -88.2345 -34.1851 -88.2345 -4745.27 98.7087 -34.1851 98.7087 -4279.44 GPRESSURE: 1027 -4576.93 -93.4329 -48.2009 -85.608 -4714.23 100.084 -33.8178 101.422 -4252.28 ENERGY: 1027 3050.1993 4019.8944 5713.7889 12.2171 -107002.0059 3717.1829 0.0000 0.0000 0.0000 -90488.7232 0.0000 -90488.7232 -90488.7232 0.0000 -4546.1504 -4514.4806 369451.9076 -4546.1504 -4514.4806 PRESSURE: 1028 -4617.33 -86.9291 -23.81 -86.9291 -4739.9 93.8996 -23.81 93.8996 -4273.96 GPRESSURE: 1028 -4580.31 -90.8552 -43.4871 -84.1027 -4716.14 96.6944 -27.6668 99.1432 -4252.03 ENERGY: 1028 3061.0070 4030.9865 5713.2118 12.2840 -107028.8716 3721.6138 0.0000 0.0000 0.0000 -90489.7686 0.0000 -90489.7686 -90489.7686 0.0000 -4543.7298 -4516.1585 369451.9076 -4543.7298 -4516.1585 PRESSURE: 1029 -4657.78 -82.453 -2.84616 -82.453 -4763.77 85.0105 -2.84616 85.0105 -4299.98 GPRESSURE: 1029 -4588.56 -85.0399 -34.1135 -80.5633 -4720.96 90.0848 -15.3061 94.8492 -4254.52 ENERGY: 1029 3126.0586 4067.6038 5712.8483 12.7724 -107083.8884 3735.0292 0.0000 0.0000 0.0000 -90429.5760 0.0000 -90429.5760 -90429.5760 0.0000 -4573.8443 -4521.3494 369451.9076 -4573.8443 -4521.3494 LINE MINIMIZER BRACKET: DX 0.000747627 0.00149525 DU -1.04538 60.1925 DUDX -15027.5 12581.3 68275.7 PRESSURE: 1030 -4614.31 -87.6137 -28.472 -87.6137 -4740.92 96.003 -28.472 96.003 -4274.93 GPRESSURE: 1030 -4578.7 -92.0637 -45.588 -84.8241 -4715.27 98.183 -30.4237 100.126 -4252.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 3054.3546 4025.4014 5713.4381 12.2393 -107016.7443 3719.4390 0.0000 0.0000 0.0000 -90491.8718 0.0000 -90491.8718 -90491.8718 0.0000 -4543.3876 -4515.3362 369451.9076 -4543.3876 -4515.3362 LINE MINIMIZER BRACKET: DX 0.000411203 0.000336424 DU -3.1486 2.10322 DUDX -15027.5 144.206 12581.3 PRESSURE: 1031 -4614.1 -87.6927 -29.0428 -87.6927 -4741.19 96.2731 -29.0428 96.2731 -4275.19 GPRESSURE: 1031 -4578.51 -92.2127 -45.849 -84.9134 -4715.15 98.3732 -30.7625 100.257 -4252.03 ENERGY: 1031 3053.7423 4024.7854 5713.4695 12.2355 -107015.2561 3719.1937 0.0000 0.0000 0.0000 -90491.8297 0.0000 -90491.8297 -90491.8297 0.0000 -4543.4956 -4515.2311 369451.9076 -4543.4956 -4515.2311 LINE MINIMIZER BRACKET: DX 4.11203e-05 0.000336424 DU -0.0421211 2.10322 DUDX -1374.08 144.206 12581.3 PRESSURE: 1032 -4614.29 -87.6261 -28.53 -87.6261 -4740.94 96.0299 -28.53 96.0299 -4274.94 GPRESSURE: 1032 -4578.68 -92.0834 -45.616 -84.8374 -4715.26 98.2021 -30.4581 100.139 -4252.03 ENERGY: 1032 3054.2914 4025.3392 5713.4412 12.2389 -107016.5912 3719.4143 0.0000 0.0000 0.0000 -90491.8662 0.0000 -90491.8662 -90491.8662 0.0000 -4543.3925 -4515.3212 369451.9076 -4543.3925 -4515.3212 LINE MINIMIZER BRACKET: DX 4.11203e-06 0.000336424 DU -0.00556558 2.10322 DUDX -7.65843 144.206 12581.3 LINE MINIMIZER REDUCING GRADIENT FROM 46125.2 TO 46.1252 PRESSURE: 1033 -4597.22 -86.1179 -39.1366 -86.1179 -4732.92 96.4505 -39.1366 96.4505 -4245.28 GPRESSURE: 1033 -4572.7 -88.0342 -54.1648 -84.1008 -4718.05 99.3818 -40.974 102.004 -4230.39 ENERGY: 1033 3049.7363 4030.2529 5712.8232 12.1914 -107041.6305 3721.8686 0.0000 0.0000 0.0000 -90514.7581 0.0000 -90514.7581 -90514.7581 0.0000 -4525.1382 -4507.0479 369451.9076 -4525.1382 -4507.0479 PRESSURE: 1034 -4592.32 -83.8031 -49.5545 -83.8031 -4736.95 97.0595 -49.5545 97.0595 -4228.77 GPRESSURE: 1034 -4567.16 -83.636 -62.5369 -82.9863 -4720.92 100.488 -51.3059 103.82 -4210.43 ENERGY: 1034 3057.6728 4040.8483 5712.4242 12.2140 -107067.1423 3725.8186 0.0000 0.0000 0.0000 -90518.1645 0.0000 -90518.1645 -90518.1645 0.0000 -4519.3481 -4499.5038 369451.9076 -4519.3481 -4499.5038 PRESSURE: 1035 -4618.9 -76.974 -70.1119 -76.974 -4780.53 99.4297 -70.1119 99.4297 -4234.36 GPRESSURE: 1035 -4557.35 -74.0431 -79.0767 -79.8948 -4726.32 103.129 -71.8068 108.01 -4174.3 ENERGY: 1035 3111.0398 4079.2021 5712.2752 12.4673 -107119.2394 3738.4809 0.0000 0.0000 0.0000 -90465.7740 0.0000 -90465.7740 -90465.7740 0.0000 -4544.5958 -4485.9896 369451.9076 -4544.5958 -4485.9896 LINE MINIMIZER BRACKET: DX 0.000705037 0.00141007 DU -3.40638 52.3904 DUDX -18527.5 9150.25 65108.9 PRESSURE: 1036 -4592.56 -84.6629 -46.1482 -84.6629 -4734.26 96.8626 -46.1482 96.8626 -4232.78 GPRESSURE: 1036 -4568.9 -85.1268 -59.7932 -83.4113 -4719.92 100.156 -47.9244 103.249 -4216.85 ENERGY: 1036 3053.7027 4036.7539 5712.5307 12.1989 -107058.7347 3724.3575 0.0000 0.0000 0.0000 -90519.1910 0.0000 -90519.1910 -90519.1910 0.0000 -4519.8659 -4501.8886 369451.9076 -4519.8659 -4501.8886 LINE MINIMIZER BRACKET: DX 0.000474334 0.000230703 DU -4.43291 1.02653 DUDX -18527.5 80.0099 9150.25 PRESSURE: 1037 -4592.76 -84.8611 -45.4339 -84.8611 -4733.91 96.8172 -45.4339 96.8172 -4233.73 GPRESSURE: 1037 -4569.25 -85.4615 -59.2187 -83.525 -4719.76 100.076 -47.216 103.126 -4218.14 ENERGY: 1037 3053.0519 4035.9877 5712.5556 12.1967 -107057.0089 3724.0776 0.0000 0.0000 0.0000 -90519.1394 0.0000 -90519.1394 -90519.1394 0.0000 -4520.1337 -4502.3843 369451.9076 -4520.1337 -4502.3843 LINE MINIMIZER BRACKET: DX 4.74334e-05 0.000230703 DU -0.0516279 1.02653 DUDX -1783.19 80.0099 9150.25 PRESSURE: 1038 -4592.56 -84.6899 -46.0706 -84.6899 -4734.22 96.8561 -46.0706 96.8561 -4232.88 GPRESSURE: 1038 -4568.92 -85.1683 -59.7301 -83.4293 -4719.91 100.145 -47.8473 103.235 -4216.98 ENERGY: 1038 3053.6351 4036.6761 5712.5332 12.1987 -107058.5575 3724.3292 0.0000 0.0000 0.0000 -90519.1854 0.0000 -90519.1854 -90519.1854 0.0000 -4519.8855 -4501.9336 369451.9076 -4519.8855 -4501.9336 LINE MINIMIZER BRACKET: DX 4.74334e-06 0.000230703 DU -0.00564935 1.02653 DUDX -106.262 80.0099 9150.25 PRESSURE: 1039 -4592.55 -84.6689 -46.1395 -84.6689 -4734.26 96.8613 -46.1395 96.8613 -4232.79 GPRESSURE: 1039 -4568.89 -85.1341 -59.786 -83.4163 -4719.92 100.154 -47.9157 103.246 -4216.86 ENERGY: 1039 3053.6959 4036.7461 5712.5310 12.1989 -107058.7158 3724.3547 0.0000 0.0000 0.0000 -90519.1893 0.0000 -90519.1893 -90519.1893 0.0000 -4519.8665 -4501.8919 369451.9076 -4519.8665 -4501.8919 LINE MINIMIZER BRACKET: DX 4.74334e-07 0.000230703 DU -0.00172393 1.02653 DUDX 61.3637 80.0099 9150.25 PRESSURE: 1040 -4592.56 -84.6629 -46.1482 -84.6629 -4734.26 96.8626 -46.1482 96.8626 -4232.78 GPRESSURE: 1040 -4568.9 -85.1268 -59.7932 -83.4113 -4719.92 100.156 -47.9244 103.249 -4216.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 3053.7027 4036.7539 5712.5307 12.1989 -107058.7347 3724.3575 0.0000 0.0000 0.0000 -90519.1910 0.0000 -90519.1910 -90519.1910 0.0000 -4519.8659 -4501.8886 369451.9076 -4519.8659 -4501.8886 LINE MINIMIZER REDUCING GRADIENT FROM 50768.3 TO 50.7683 PRESSURE: 1041 -4576.83 -82.5675 -42.3686 -82.5675 -4714.33 99.4824 -42.3686 99.4824 -4225.8 GPRESSURE: 1041 -4569.11 -84.2747 -51.625 -82.6437 -4714.18 99.2301 -43.5435 104.702 -4214.53 ENERGY: 1041 3045.2203 4039.7564 5712.0260 12.0470 -107077.5433 3728.3395 0.0000 0.0000 0.0000 -90540.1541 0.0000 -90540.1541 -90540.1541 0.0000 -4505.6540 -4499.2735 369451.9076 -4505.6540 -4499.2735 PRESSURE: 1042 -4574.75 -80.0749 -38.8591 -80.0749 -4708.6 102.653 -38.8591 102.653 -4233.89 GPRESSURE: 1042 -4570 -83.0519 -43.5395 -81.4357 -4709.03 98.723 -39.2789 106.546 -4214.45 ENERGY: 1042 3054.0418 4049.4594 5711.7751 11.9542 -107096.8779 3733.9803 0.0000 0.0000 0.0000 -90535.6671 0.0000 -90535.6671 -90535.6671 0.0000 -4505.7453 -4497.8248 369451.9076 -4505.7453 -4497.8248 LINE MINIMIZER BRACKET: DX 0.000664199 0.000664199 DU -20.9631 4.48696 DUDX -50768.3 -12502.2 25925.8 PRESSURE: 1043 -4574.59 -81.8324 -41.2069 -81.8324 -4710.91 100.491 -41.2069 100.491 -4226.82 GPRESSURE: 1043 -4569.25 -83.9497 -48.9964 -82.3296 -4712.45 99.0551 -42.1574 105.295 -4214.3 ENERGY: 1043 3046.1837 4042.1735 5711.9166 12.0103 -107083.7512 3729.9849 0.0000 0.0000 0.0000 -90541.4822 0.0000 -90541.4822 -90541.4822 0.0000 -4504.1075 -4498.6686 369451.9076 -4504.1075 -4498.6686 LINE MINIMIZER BRACKET: DX 0.000215601 0.000448597 DU -1.32814 5.8151 DUDX -12502.2 -52.6397 25925.8 PRESSURE: 1044 -4574.34 -81.6539 -40.9622 -81.6539 -4710.36 100.688 -40.9622 100.688 -4227.22 GPRESSURE: 1044 -4569.32 -83.854 -48.4444 -82.2385 -4712.06 99.0033 -41.8629 105.401 -4214.28 ENERGY: 1044 3046.6135 4042.7650 5711.8972 12.0034 -107085.0474 3730.3495 0.0000 0.0000 0.0000 -90541.4188 0.0000 -90541.4188 -90541.4188 0.0000 -4503.9723 -4498.5554 369451.9076 -4503.9723 -4498.5554 LINE MINIMIZER BRACKET: DX 0.000215601 4.48597e-05 DU -1.32814 0.0634482 DUDX -12502.2 -52.6397 2540.44 PRESSURE: 1045 -4574.55 -81.8103 -41.19 -81.8103 -4710.86 100.51 -41.19 100.51 -4226.85 GPRESSURE: 1045 -4569.25 -83.936 -48.9488 -82.3164 -4712.41 99.0488 -42.1355 105.304 -4214.3 ENERGY: 1045 3046.2231 4042.2313 5711.9146 12.0096 -107083.8772 3730.0210 0.0000 0.0000 0.0000 -90541.4776 0.0000 -90541.4776 -90541.4776 0.0000 -4504.0873 -4498.6536 369451.9076 -4504.0873 -4498.6536 LINE MINIMIZER BRACKET: DX 0.000215601 4.48597e-06 DU -1.32814 0.00466089 DUDX -12502.2 -52.6397 206.443 PRESSURE: 1046 -4574.59 -81.8306 -41.2047 -81.8306 -4710.91 100.493 -41.2047 100.493 -4226.82 GPRESSURE: 1046 -4569.25 -83.9487 -48.9911 -82.3289 -4712.45 99.0545 -42.1547 105.296 -4214.3 ENERGY: 1046 3046.1876 4042.1793 5711.9164 12.0102 -107083.7652 3729.9885 0.0000 0.0000 0.0000 -90541.4832 0.0000 -90541.4832 -90541.4832 0.0000 -4504.1068 -4498.6684 369451.9076 -4504.1068 -4498.6684 LINE MINIMIZER BRACKET: DX 4.48597e-07 4.03738e-06 DU -0.000914113 0.005575 DUDX -52.6397 -26.7448 206.443 LINE MINIMIZER REDUCING GRADIENT FROM 37371 TO 37.371 PRESSURE: 1047 -4564.86 -80.9445 -42.1228 -80.9445 -4699.98 100.555 -42.1228 100.555 -4215.51 GPRESSURE: 1047 -4570.49 -83.1262 -50.8173 -79.8952 -4712.65 99.3638 -44.3396 107.023 -4214.6 ENERGY: 1047 3041.8620 4039.6004 5711.5926 11.9319 -107089.0346 3730.5670 0.0000 0.0000 0.0000 -90553.4807 0.0000 -90553.4807 -90553.4807 0.0000 -4493.4530 -4499.2451 369451.9076 -4493.4530 -4499.2451 PRESSURE: 1048 -4557.68 -80.0546 -42.9858 -80.0546 -4691.68 100.848 -42.9858 100.848 -4206.83 GPRESSURE: 1048 -4571.88 -82.289 -52.5093 -77.4401 -4712.95 99.83 -46.3894 108.897 -4215.09 ENERGY: 1048 3040.8627 4037.9854 5711.3103 11.8841 -107094.3780 3731.4353 0.0000 0.0000 0.0000 -90560.9002 0.0000 -90560.9002 -90560.9002 0.0000 -4485.3955 -4499.9723 369451.9076 -4485.3955 -4499.9723 PRESSURE: 1049 -4550.7 -78.073 -44.8703 -78.073 -4682.67 101.547 -44.8703 101.547 -4197.86 GPRESSURE: 1049 -4574.84 -80.3569 -55.7889 -72.2603 -4713.64 100.661 -50.4393 112.515 -4217.17 ENERGY: 1049 3048.8478 4037.6503 5710.8701 11.8805 -107105.3098 3734.0643 0.0000 0.0000 0.0000 -90561.9969 0.0000 -90561.9969 -90561.9969 0.0000 -4477.0756 -4501.8836 369451.9076 -4477.0756 -4501.8836 PRESSURE: 1050 -4566.54 -74.0605 -48.9907 -74.0605 -4695.65 103.715 -48.9907 103.715 -4213.11 GPRESSURE: 1050 -4581.97 -76.2507 -61.6015 -61.6593 -4715.85 102.304 -57.9147 119.643 -4225.14 TIMING: 1050 CPU: 12.0858, 0.0109347/step Wall: 12.0858, 0.0109347/step, 0.00896036 hours remaining, 3755.773438 MB of memory 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 3104.8858 4048.5842 5710.4877 12.2471 -107128.4115 3743.0655 0.0000 0.0000 0.0000 -90509.1412 0.0000 -90509.1412 -90509.1412 0.0000 -4491.7639 -4507.6499 369451.9076 -4491.7639 -4507.6499 LINE MINIMIZER BRACKET: DX 0.000763499 0.001527 DU -1.09663 52.8557 DUDX -13474.9 10512.2 58928.4 PRESSURE: 1051 -4552.45 -78.9391 -44.0549 -78.9391 -4685.37 101.177 -44.0549 101.177 -4200.51 GPRESSURE: 1051 -4573.4 -81.2051 -54.4042 -74.5404 -4713.31 100.266 -48.7097 110.901 -4216.16 ENERGY: 1051 3043.6943 4037.3220 5711.0433 11.8669 -107100.4475 3732.7592 0.0000 0.0000 0.0000 -90563.7618 0.0000 -90563.7618 -90563.7618 0.0000 -4479.4426 -4500.9530 369451.9076 -4479.4426 -4500.9530 LINE MINIMIZER BRACKET: DX 0.000427639 0.00033586 DU -2.8616 1.76497 DUDX -13474.9 -53.5136 10512.2 PRESSURE: 1052 -4552.21 -78.8451 -44.1396 -78.8451 -4685 101.221 -44.1396 101.221 -4200.13 GPRESSURE: 1052 -4573.56 -81.1126 -54.5486 -74.3053 -4713.33 100.314 -48.8882 111.071 -4216.23 ENERGY: 1052 3044.0936 4037.3212 5711.0245 11.8672 -107100.9294 3732.8791 0.0000 0.0000 0.0000 -90563.7438 0.0000 -90563.7438 -90563.7438 0.0000 -4479.1140 -4501.0387 369451.9076 -4479.1140 -4501.0387 LINE MINIMIZER BRACKET: DX 0.000427639 3.3586e-05 DU -2.8616 0.0179986 DUDX -13474.9 -53.5136 1002.1 PRESSURE: 1053 -4552.43 -78.935 -44.0601 -78.935 -4685.33 101.18 -44.0601 101.18 -4200.47 GPRESSURE: 1053 -4573.41 -81.2014 -54.415 -74.5229 -4713.31 100.269 -48.7244 110.917 -4216.17 ENERGY: 1053 3043.7331 4037.3215 5711.0414 11.8669 -107100.4974 3732.7711 0.0000 0.0000 0.0000 -90563.7634 0.0000 -90563.7634 -90563.7634 0.0000 -4479.4106 -4500.9632 369451.9076 -4479.4106 -4500.9632 LINE MINIMIZER BRACKET: DX 3.3586e-06 3.02274e-05 DU -0.00152629 0.0195249 DUDX -53.5136 52.0035 1002.1 PRESSURE: 1054 -4552.43 -78.9356 -44.0587 -78.9356 -4685.33 101.18 -44.0587 101.18 -4200.48 GPRESSURE: 1054 -4573.41 -81.2017 -54.4133 -74.5249 -4713.31 100.268 -48.722 110.915 -4216.17 ENERGY: 1054 3043.7292 4037.3216 5711.0416 11.8669 -107100.4925 3732.7699 0.0000 0.0000 0.0000 -90563.7634 0.0000 -90563.7634 -90563.7634 0.0000 -4479.4140 -4500.9624 369451.9076 -4479.4140 -4500.9624 LINE MINIMIZER BRACKET: DX 3.3586e-07 3.02274e-05 DU -9.69342e-06 0.0195249 DUDX 41.4658 52.0035 1002.1 PRESSURE: 1055 -4552.43 -78.935 -44.0601 -78.935 -4685.33 101.18 -44.0601 101.18 -4200.47 GPRESSURE: 1055 -4573.41 -81.2014 -54.415 -74.5229 -4713.31 100.269 -48.7244 110.917 -4216.17 ENERGY: 1055 3043.7331 4037.3215 5711.0414 11.8669 -107100.4974 3732.7711 0.0000 0.0000 0.0000 -90563.7633 0.0000 -90563.7633 -90563.7633 0.0000 -4479.4106 -4500.9632 369451.9076 -4479.4106 -4500.9632 LINE MINIMIZER REDUCING GRADIENT FROM 41503.8 TO 41.5038 PRESSURE: 1056 -4563.51 -85.2633 -53.1021 -85.2633 -4697.62 97.0308 -53.1021 97.0308 -4209.17 GPRESSURE: 1056 -4576.6 -86.5614 -61.7654 -77.3257 -4715.52 103.282 -54.8858 111.571 -4213.6 ENERGY: 1056 3045.2826 4031.1194 5710.4826 12.0245 -107117.0797 3733.4841 0.0000 0.0000 0.0000 -90584.6865 0.0000 -90584.6865 -90584.6865 0.0000 -4490.1005 -4501.9095 369451.9076 -4490.1005 -4501.9095 PRESSURE: 1057 -4585.16 -91.6733 -62.2011 -91.6733 -4720.53 92.7414 -62.2011 92.7414 -4229.74 GPRESSURE: 1057 -4580.15 -92.08 -68.9389 -80.2956 -4718 106.187 -60.9583 112.111 -4212.26 ENERGY: 1057 3058.3303 4029.0220 5710.1240 12.3110 -107134.1202 3735.4996 0.0000 0.0000 0.0000 -90588.8333 0.0000 -90588.8333 -90588.8333 0.0000 -4511.8086 -4503.4716 369451.9076 -4511.8086 -4503.4716 PRESSURE: 1058 -4659.33 -103.819 -80.3716 -103.819 -4797.54 83.7122 -80.3716 83.7122 -4306.93 GPRESSURE: 1058 -4587.55 -102.724 -82.6548 -85.8821 -4723.15 111.706 -72.6313 112.792 -4213.47 ENERGY: 1058 3119.3709 4037.1074 5709.9976 13.2631 -107169.3844 3743.6651 0.0000 0.0000 0.0000 -90545.9802 0.0000 -90545.9802 -90545.9802 0.0000 -4587.9290 -4508.0551 369451.9076 -4587.9290 -4508.0551 LINE MINIMIZER BRACKET: DX 0.000706487 0.00141297 DU -4.14681 42.8531 DUDX -17763.9 6151.59 54769.3 PRESSURE: 1059 -4578.63 -90.0276 -59.8989 -90.0276 -4713.69 93.8511 -59.8989 93.8511 -4223.31 GPRESSURE: 1059 -4579.22 -90.6519 -67.1466 -79.521 -4717.38 105.452 -59.4443 111.982 -4212.46 ENERGY: 1059 3053.8922 4029.1684 5710.1968 12.2255 -107129.7213 3734.8570 0.0000 0.0000 0.0000 -90589.3813 0.0000 -90589.3813 -90589.3813 0.0000 -4505.2123 -4503.0212 369451.9076 -4505.2123 -4503.0212 LINE MINIMIZER BRACKET: DX 0.000525723 0.000180765 DU -4.69487 0.548069 DUDX -17763.9 12.0489 6151.59 LINE MINIMIZER REDUCING GRADIENT FROM 43941 TO 43.941 PRESSURE: 1060 -4614.09 -83.1844 -61.9539 -83.1844 -4742.87 90.1227 -61.9539 90.1227 -4253.21 GPRESSURE: 1060 -4591.41 -88.3142 -61.5014 -74.5748 -4719.44 102.808 -52.4932 108.714 -4215.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 3056.8318 4021.4470 5709.7228 12.2723 -107148.1116 3736.3905 0.0000 0.0000 0.0000 -90611.4473 0.0000 -90611.4473 -90611.4473 0.0000 -4536.7233 -4508.9185 369451.9076 -4536.7233 -4508.9185 PRESSURE: 1061 -4660.12 -75.7818 -64.3587 -75.7818 -4782.92 86.5006 -64.3587 86.5006 -4295.01 GPRESSURE: 1061 -4603.31 -85.7335 -55.8846 -69.4069 -4721.25 99.9993 -45.5704 105.323 -4220.08 ENERGY: 1061 3070.8075 4017.3766 5709.4571 12.3419 -107166.7347 3739.3609 0.0000 0.0000 0.0000 -90617.3908 0.0000 -90617.3908 -90617.3908 0.0000 -4579.3494 -4514.8812 369451.9076 -4579.3494 -4514.8812 PRESSURE: 1062 -4784.8 -59.2629 -69.8533 -59.2629 -4896.4 79.5538 -69.8533 79.5538 -4414.65 GPRESSURE: 1062 -4627.35 -79.8433 -44.4233 -58.4288 -4724.89 93.8914 -31.4901 98.2428 -4230.7 ENERGY: 1062 3132.1815 4020.2012 5709.5747 12.5505 -107205.4934 3749.8763 0.0000 0.0000 0.0000 -90581.1091 0.0000 -90581.1091 -90581.1091 0.0000 -4698.6147 -4527.6461 369451.9076 -4698.6147 -4527.6461 LINE MINIMIZER BRACKET: DX 0.000679754 0.00135951 DU -5.94346 36.2817 DUDX -20595.9 2926.5 50784.8 PRESSURE: 1063 -4653.79 -76.7367 -64.0207 -76.7367 -4777.33 86.9831 -64.0207 86.9831 -4289.11 GPRESSURE: 1063 -4601.85 -86.0644 -56.572 -70.0601 -4721.06 100.392 -46.4193 105.787 -4219.52 ENERGY: 1063 3068.4480 4017.6867 5709.4787 12.3319 -107164.4001 3738.9075 0.0000 0.0000 0.0000 -90617.5472 0.0000 -90617.5472 -90617.5472 0.0000 -4573.4107 -4514.1445 369451.9076 -4573.4107 -4514.1445 LINE MINIMIZER BRACKET: DX 0.000594523 8.5231e-05 DU -6.09993 0.156476 DUDX -20595.9 -34.6004 2926.5 LINE MINIMIZER REDUCING GRADIENT FROM 51556.7 TO 51.5567 PRESSURE: 1064 -4652.77 -75.0064 -75.9546 -75.0064 -4778.77 101.67 -75.9546 101.67 -4280.1 GPRESSURE: 1064 -4596.46 -85.1542 -66.0015 -68.1275 -4714.44 107.01 -55.4558 113.747 -4210.64 ENERGY: 1064 3065.5693 4008.6810 5709.0953 12.1536 -107174.8440 3740.4475 0.0000 0.0000 0.0000 -90638.8974 0.0000 -90638.8974 -90638.8974 0.0000 -4570.5457 -4507.1803 369451.9076 -4570.5457 -4507.1803 PRESSURE: 1065 -4664.91 -72.7314 -88.0062 -72.7314 -4793.41 116.235 -88.0062 116.235 -4285.49 GPRESSURE: 1065 -4591.66 -84.0428 -75.2662 -65.994 -4708.15 113.55 -64.2889 121.681 -4203.22 ENERGY: 1065 3077.4502 4004.6488 5708.9931 12.1456 -107185.8476 3743.7179 0.0000 0.0000 0.0000 -90638.8919 0.0000 -90638.8919 -90638.8919 0.0000 -4581.2696 -4501.0100 369451.9076 -4581.2696 -4501.0100 LINE MINIMIZER BRACKET: DX 0.000621582 0.000621582 DU -21.3502 0.00552631 DUDX -51556.7 -17124.9 17393 PRESSURE: 1066 -4657.17 -74.0322 -81.9205 -74.0322 -4784.49 109.068 -81.9205 109.068 -4281.06 GPRESSURE: 1066 -4593.96 -84.7199 -70.6139 -67.175 -4711.31 110.392 -59.8494 117.817 -4206.82 ENERGY: 1066 3069.6635 4006.0435 5709.0092 12.1284 -107180.2997 3741.8606 0.0000 0.0000 0.0000 -90641.5945 0.0000 -90641.5945 -90641.5945 0.0000 -4574.2386 -4504.0319 369451.9076 -4574.2386 -4504.0319 LINE MINIMIZER BRACKET: DX 0.00031063 0.000310952 DU -2.69713 2.70265 DUDX -17124.9 108.517 17393 PRESSURE: 1067 -4656.56 -74.1294 -81.3236 -74.1294 -4783.73 108.331 -81.3236 108.331 -4280.8 GPRESSURE: 1067 -4594.18 -84.7613 -70.1543 -67.2642 -4711.58 110.056 -59.4117 117.412 -4207.19 ENERGY: 1067 3069.0884 4006.2513 5709.0147 12.1290 -107179.7287 3741.6995 0.0000 0.0000 0.0000 -90641.5459 0.0000 -90641.5459 -90641.5459 0.0000 -4573.6968 -4504.3183 369451.9076 -4573.6968 -4504.3183 LINE MINIMIZER BRACKET: DX 3.1063e-05 0.000310952 DU -0.0486333 2.70265 DUDX -1616.12 108.517 17393 PRESSURE: 1068 -4657.1 -74.0288 -81.8663 -74.0288 -4784.41 108.993 -81.8663 108.993 -4281.02 GPRESSURE: 1068 -4593.98 -84.7109 -70.5733 -67.1703 -4711.33 110.357 -59.811 117.775 -4206.85 ENERGY: 1068 3069.6043 4006.0637 5709.0097 12.1284 -107180.2374 3741.8443 0.0000 0.0000 0.0000 -90641.5869 0.0000 -90641.5869 -90641.5869 0.0000 -4574.1775 -4504.0550 369451.9076 -4574.1775 -4504.0550 LINE MINIMIZER BRACKET: DX 3.1063e-06 0.000310952 DU -0.00762975 2.70265 DUDX -64.0322 108.517 17393 PRESSURE: 1069 -4657.16 -74.0306 -81.9152 -74.0306 -4784.48 109.061 -81.9152 109.061 -4281.05 GPRESSURE: 1069 -4593.96 -84.7179 -70.6099 -67.1732 -4711.31 110.389 -59.8455 117.814 -4206.82 ENERGY: 1069 3069.6576 4006.0455 5709.0093 12.1284 -107180.2910 3741.8589 0.0000 0.0000 0.0000 -90641.5913 0.0000 -90641.5913 -90641.5913 0.0000 -4574.2299 -4504.0317 369451.9076 -4574.2299 -4504.0317 LINE MINIMIZER BRACKET: DX 3.1063e-07 0.000310952 DU -0.00320133 2.70265 DUDX 91.3214 108.517 17393 PRESSURE: 1070 -4657.17 -74.0322 -81.9205 -74.0322 -4784.49 109.068 -81.9205 109.068 -4281.06 GPRESSURE: 1070 -4593.96 -84.7199 -70.6138 -67.175 -4711.31 110.392 -59.8494 117.817 -4206.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 3069.6635 4006.0435 5709.0092 12.1284 -107180.2997 3741.8606 0.0000 0.0000 0.0000 -90641.5946 0.0000 -90641.5946 -90641.5946 0.0000 -4574.2386 -4504.0319 369451.9076 -4574.2386 -4504.0319 LINE MINIMIZER REDUCING GRADIENT FROM 46384 TO 46.384 PRESSURE: 1071 -4649.98 -74.7822 -77.325 -74.7822 -4772.88 111.919 -77.325 111.919 -4270.9 GPRESSURE: 1071 -4598.64 -85.2854 -70.3168 -67.878 -4713.38 108.133 -59.4631 115.014 -4208.76 ENERGY: 1071 3062.5048 4002.8845 5708.7797 12.1431 -107182.9373 3742.5381 0.0000 0.0000 0.0000 -90654.0872 0.0000 -90654.0872 -90654.0872 0.0000 -4564.5883 -4506.9280 369451.9076 -4564.5883 -4506.9280 PRESSURE: 1072 -4645.62 -75.4904 -72.6957 -75.4904 -4764.07 114.873 -72.6957 114.873 -4263.97 GPRESSURE: 1072 -4603.21 -85.8675 -69.965 -68.6054 -4715.29 105.997 -59.0043 112.342 -4210.97 ENERGY: 1072 3058.9787 4000.9398 5708.6047 12.1951 -107185.5309 3743.6032 0.0000 0.0000 0.0000 -90661.2093 0.0000 -90661.2093 -90661.2093 0.0000 -4557.8831 -4509.8215 369451.9076 -4557.8831 -4509.8215 PRESSURE: 1073 -4645.85 -76.3757 -63.5202 -76.3757 -4755.67 120.838 -63.5202 120.838 -4260.13 GPRESSURE: 1073 -4612.54 -86.7125 -69.2599 -69.7468 -4719.45 101.839 -58.0751 107.131 -4216.55 ENERGY: 1073 3062.7768 4000.6816 5708.4172 12.4109 -107191.1631 3746.9289 0.0000 0.0000 0.0000 -90659.9477 0.0000 -90659.9477 -90659.9477 0.0000 -4553.8838 -4516.1789 369451.9076 -4553.8838 -4516.1789 LINE MINIMIZER BRACKET: DX 0.000324364 0.000648727 DU -7.12212 1.26163 DUDX -30289.3 -14222.8 17862.9 PRESSURE: 1074 -4644.26 -75.9818 -68.687 -75.9818 -4758.93 117.43 -68.687 117.43 -4260.73 GPRESSURE: 1074 -4607.29 -86.3069 -69.6974 -69.1736 -4717.14 104.089 -58.6399 109.969 -4213.33 ENERGY: 1074 3058.8701 4000.2308 5708.4957 12.2718 -107187.9930 3744.8670 0.0000 0.0000 0.0000 -90663.2577 0.0000 -90663.2577 -90663.2577 0.0000 -4554.6412 -4512.5872 369451.9076 -4554.6412 -4512.5872 LINE MINIMIZER BRACKET: DX 0.000285346 0.000363381 DU -2.04843 3.31007 DUDX -14222.8 -106.196 17862.9 PRESSURE: 1075 -4644.22 -76.0482 -68.1833 -76.0482 -4758.44 117.8 -68.1833 117.8 -4260.46 GPRESSURE: 1075 -4607.78 -86.3675 -69.6676 -69.2564 -4717.37 103.892 -58.5997 109.713 -4213.61 ENERGY: 1075 3059.0570 4000.2077 5708.4848 12.2836 -107188.2887 3745.0502 0.0000 0.0000 0.0000 -90663.2055 0.0000 -90663.2055 -90663.2055 0.0000 -4554.3752 -4512.9235 369451.9076 -4554.3752 -4512.9235 LINE MINIMIZER BRACKET: DX 0.000285346 3.63381e-05 DU -2.04843 0.0522666 DUDX -14222.8 -106.196 1690.4 PRESSURE: 1076 -4644.26 -75.9864 -68.6268 -75.9864 -4758.89 117.467 -68.6268 117.467 -4260.71 GPRESSURE: 1076 -4607.34 -86.3115 -69.6837 -69.1797 -4717.17 104.069 -58.6256 109.944 -4213.36 ENERGY: 1076 3058.8867 4000.2278 5708.4945 12.2729 -107188.0264 3744.8851 0.0000 0.0000 0.0000 -90663.2594 0.0000 -90663.2594 -90663.2594 0.0000 -4554.6170 -4512.6250 369451.9076 -4554.6170 -4512.6250 LINE MINIMIZER BRACKET: DX 3.63381e-06 3.27043e-05 DU -0.00165269 0.0539193 DUDX -106.196 73.2558 1690.4 PRESSURE: 1077 -4644.26 -75.9846 -68.633 -75.9846 -4758.9 117.464 -68.633 117.464 -4260.71 GPRESSURE: 1077 -4607.33 -86.3097 -69.6852 -69.1779 -4717.17 104.072 -58.6271 109.948 -4213.36 ENERGY: 1077 3058.8851 4000.2281 5708.4946 12.2728 -107188.0244 3744.8833 0.0000 0.0000 0.0000 -90663.2605 0.0000 -90663.2605 -90663.2605 0.0000 -4554.6208 -4512.6226 369451.9076 -4554.6208 -4512.6226 LINE MINIMIZER BRACKET: DX 3.27043e-06 3.63381e-07 DU -0.00280465 0.00115196 DUDX -106.196 55.3124 73.2558 PRESSURE: 1078 -4644.26 -75.9839 -68.6397 -75.9839 -4758.9 117.462 -68.6397 117.462 -4260.71 GPRESSURE: 1078 -4607.33 -86.3092 -69.6877 -69.1771 -4717.17 104.075 -58.6296 109.951 -4213.36 ENERGY: 1078 3058.8835 4000.2284 5708.4947 12.2727 -107188.0232 3744.8816 0.0000 0.0000 0.0000 -90663.2622 0.0000 -90663.2622 -90663.2622 0.0000 -4554.6248 -4512.6211 369451.9076 -4554.6248 -4512.6211 LINE MINIMIZER BRACKET: DX 2.94338e-06 3.27043e-07 DU -0.0044789 0.00167425 DUDX -106.196 39.1818 55.3124 LINE MINIMIZER REDUCING GRADIENT FROM 33957.2 TO 33.9572 PRESSURE: 1079 -4641.09 -71.7285 -65.3183 -71.7285 -4750.97 113.525 -65.3183 113.525 -4257.54 GPRESSURE: 1079 -4610.4 -82.1362 -68.8134 -64.3154 -4718.03 101.677 -58.2602 107.304 -4218.73 ENERGY: 1079 3055.4230 4000.3607 5708.1885 12.2651 -107195.9876 3745.4912 0.0000 0.0000 0.0000 -90674.2590 0.0000 -90674.2590 -90674.2590 0.0000 -4549.8677 -4515.7204 369451.9076 -4549.8677 -4515.7204 PRESSURE: 1080 -4640.26 -67.4886 -62.0192 -67.4886 -4745.26 109.462 -62.0192 109.462 -4256.52 GPRESSURE: 1080 -4613.66 -77.9876 -67.8798 -59.4793 -4718.98 99.1496 -57.8207 104.535 -4224.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 3053.9973 4001.3894 5707.9162 12.2661 -107204.0851 3746.3759 0.0000 0.0000 0.0000 -90682.1402 0.0000 -90682.1402 -90682.1402 0.0000 -4547.3491 -4518.9163 369451.9076 -4547.3491 -4518.9163 PRESSURE: 1081 -4644.78 -59.0638 -55.7335 -59.0638 -4740.26 101.427 -55.7335 101.427 -4261.35 GPRESSURE: 1081 -4619.95 -69.7906 -66.0698 -49.907 -4720.87 94.1882 -57.0026 99.088 -4235.29 ENERGY: 1081 3057.2582 4006.1404 5707.4737 12.2938 -107220.4744 3748.9894 0.0000 0.0000 0.0000 -90688.3189 0.0000 -90688.3189 -90688.3189 0.0000 -4548.7979 -4525.3716 369451.9076 -4548.7979 -4525.3716 PRESSURE: 1082 -4680.15 -42.0821 -43.6402 -42.0821 -4755.78 85.4813 -43.6402 85.4813 -4298.12 GPRESSURE: 1082 -4633.26 -53.4014 -61.99 -30.7738 -4724.58 84.4317 -54.8439 88.3045 -4258.87 ENERGY: 1082 3088.3761 4026.4427 5706.9957 12.4530 -107254.4948 3757.7401 0.0000 0.0000 0.0000 -90662.4873 0.0000 -90662.4873 -90662.4873 0.0000 -4578.0159 -4538.9033 369451.9076 -4578.0159 -4538.9033 LINE MINIMIZER BRACKET: DX 0.000744243 0.00148849 DU -6.17863 25.8316 DUDX -16943.4 158.31 34781.7 PRESSURE: 1083 -4643.94 -59.9058 -56.3546 -59.9058 -4740.42 102.217 -56.3546 102.217 -4260.45 GPRESSURE: 1083 -4619.31 -70.6064 -66.2593 -50.8604 -4720.73 94.6718 -57.0919 99.6217 -4234.15 ENERGY: 1083 3056.5647 4005.5035 5707.5118 12.2895 -107218.8270 3748.6766 0.0000 0.0000 0.0000 -90688.2808 0.0000 -90688.2808 -90688.2808 0.0000 -4548.2677 -4524.7269 369451.9076 -4548.2677 -4524.7269 LINE MINIMIZER BRACKET: DX 7.44243e-05 0.00148849 DU -0.0380657 25.8316 DUDX -1557.14 158.31 34781.7 PRESSURE: 1084 -4644.67 -59.1705 -55.8097 -59.1705 -4740.25 101.518 -55.8097 101.518 -4261.23 GPRESSURE: 1084 -4619.87 -69.8945 -66.0957 -50.0268 -4720.83 94.2446 -57.0157 99.1483 -4235.15 ENERGY: 1084 3057.1720 4006.0633 5707.4781 12.2933 -107220.2666 3748.9518 0.0000 0.0000 0.0000 -90688.3081 0.0000 -90688.3081 -90688.3081 0.0000 -4548.7171 -4525.2815 369451.9076 -4548.7171 -4525.2815 LINE MINIMIZER BRACKET: DX 8.79551e-06 0.00148849 DU -0.0107437 25.8316 DUDX -44.4378 158.31 34781.7 PRESSURE: 1085 -4644.77 -59.078 -55.7392 -59.078 -4740.26 101.438 -55.7392 101.438 -4261.34 GPRESSURE: 1085 -4619.93 -69.8045 -66.0708 -49.9227 -4720.87 94.1958 -57.002 99.096 -4235.28 ENERGY: 1085 3057.2495 4006.1327 5707.4741 12.2938 -107220.4520 3748.9856 0.0000 0.0000 0.0000 -90688.3163 0.0000 -90688.3163 -90688.3163 0.0000 -4548.7880 -4525.3610 369451.9076 -4548.7880 -4525.3610 LINE MINIMIZER BRACKET: DX 8.79551e-07 0.00148849 DU -0.00259704 25.8316 DUDX 138.042 158.31 34781.7 PRESSURE: 1086 -4644.78 -59.0638 -55.7335 -59.0638 -4740.26 101.427 -55.7335 101.427 -4261.35 GPRESSURE: 1086 -4619.95 -69.7906 -66.0698 -49.907 -4720.87 94.1882 -57.0027 99.088 -4235.29 ENERGY: 1086 3057.2582 4006.1404 5707.4737 12.2938 -107220.4744 3748.9894 0.0000 0.0000 0.0000 -90688.3189 0.0000 -90688.3189 -90688.3189 0.0000 -4548.7979 -4525.3716 369451.9076 -4548.7979 -4525.3716 LINE MINIMIZER REDUCING GRADIENT FROM 43806.9 TO 43.8069 PRESSURE: 1087 -4647.14 -61.0166 -57.8905 -61.0166 -4742.99 101.166 -57.8905 101.166 -4238.37 GPRESSURE: 1087 -4617.85 -72.077 -65.9027 -50.9509 -4718.76 97.3639 -56.3347 103.041 -4216.7 ENERGY: 1087 3057.5690 4013.1781 5706.9058 12.0860 -107249.0864 3751.9262 0.0000 0.0000 0.0000 -90707.4213 0.0000 -90707.4213 -90707.4213 0.0000 -4542.8356 -4517.7718 369451.9076 -4542.8356 -4517.7718 PRESSURE: 1088 -4660.37 -62.7823 -60.463 -62.7823 -4756.77 100.988 -60.463 100.988 -4227.16 GPRESSURE: 1088 -4616.15 -74.3889 -65.8567 -51.9997 -4716.78 100.426 -55.7567 106.88 -4199.32 ENERGY: 1088 3069.4091 4025.4968 5706.5423 11.9716 -107278.0718 3756.2974 0.0000 0.0000 0.0000 -90708.3545 0.0000 -90708.3545 -90708.3545 0.0000 -4548.0972 -4510.7504 369451.9076 -4548.0972 -4510.7504 PRESSURE: 1089 -4718.82 -65.7874 -66.5444 -65.7874 -4817.42 100.794 -66.5444 100.794 -4240.69 GPRESSURE: 1089 -4613.36 -79.1415 -65.8244 -54.1988 -4713.23 106.128 -54.5598 114.154 -4168.69 ENERGY: 1089 3127.8552 4065.9881 5706.4271 12.0146 -107337.3868 3769.6187 0.0000 0.0000 0.0000 -90655.4831 0.0000 -90655.4831 -90655.4831 0.0000 -4592.3122 -4498.4276 369451.9076 -4592.3122 -4498.4276 LINE MINIMIZER BRACKET: DX 0.000640402 0.0012808 DU -0.933226 52.8714 DUDX -15629.1 12677.5 69942.4 PRESSURE: 1090 -4653.09 -61.9889 -59.2604 -61.9889 -4749.29 101.011 -59.2604 101.011 -4230.7 GPRESSURE: 1090 -4616.86 -73.3238 -65.8648 -51.5011 -4717.72 99.0189 -56.0071 105.126 -4206.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 3062.6722 4019.3191 5706.6800 12.0115 -107265.0364 3754.1557 0.0000 0.0000 0.0000 -90710.1979 0.0000 -90710.1979 -90710.1979 0.0000 -4544.3625 -4513.8419 369451.9076 -4544.3625 -4513.8419 LINE MINIMIZER BRACKET: DX 0.000353213 0.000287189 DU -2.77659 1.84337 DUDX -15629.1 -36.6563 12677.5 LINE MINIMIZER REDUCING GRADIENT FROM 42484.9 TO 42.4849 PRESSURE: 1091 -4642.67 -61.6942 -63.8469 -61.6942 -4741.08 103.037 -63.8469 103.037 -4237.01 GPRESSURE: 1091 -4618.6 -76.959 -69.1154 -54.4661 -4721.98 98.1519 -57.7354 102.248 -4215.82 ENERGY: 1091 3057.5307 4026.7958 5706.1327 12.1053 -107288.9666 3757.9650 0.0000 0.0000 0.0000 -90728.4371 0.0000 -90728.4371 -90728.4371 0.0000 -4540.2535 -4518.7975 369451.9076 -4540.2535 -4518.7975 PRESSURE: 1092 -4642.98 -61.2804 -68.6755 -61.2804 -4743.92 104.859 -68.6755 104.859 -4255.01 GPRESSURE: 1092 -4620.68 -80.6266 -72.3634 -57.4433 -4726.47 96.9811 -59.4082 99.0566 -4225.64 ENERGY: 1092 3064.8765 4039.0330 5705.7824 12.2966 -107313.3688 3763.2306 0.0000 0.0000 0.0000 -90728.1497 0.0000 -90728.1497 -90728.1497 0.0000 -4547.3038 -4524.2634 369451.9076 -4547.3038 -4524.2634 LINE MINIMIZER BRACKET: DX 0.000648513 0.000648513 DU -18.2392 0.2874 DUDX -42484.9 -13913 14787.4 PRESSURE: 1093 -4641.47 -61.4882 -66.2113 -61.4882 -4741.12 103.938 -66.2113 103.938 -4244.29 GPRESSURE: 1093 -4619.55 -78.7094 -70.744 -55.8844 -4724.17 97.6114 -58.6083 100.727 -4220.48 ENERGY: 1093 3059.5287 4032.1320 5705.9384 12.1857 -107300.7466 3760.3306 0.0000 0.0000 0.0000 -90730.6312 0.0000 -90730.6312 -90730.6312 0.0000 -4542.2948 -4521.4002 369451.9076 -4542.2948 -4521.4002 LINE MINIMIZER BRACKET: DX 0.000314247 0.000334266 DU -2.19417 2.48157 DUDX -13913 -26.1938 14787.4 LINE MINIMIZER REDUCING GRADIENT FROM 34254.7 TO 34.2547 PRESSURE: 1094 -4626.29 -61.1698 -64.1711 -61.1698 -4722.46 101.396 -64.1711 101.396 -4233.69 GPRESSURE: 1094 -4621.01 -77.843 -69.4558 -55.3854 -4722.57 96.257 -58.3303 97.9974 -4222.54 ENERGY: 1094 3053.6297 4031.9701 5705.6363 12.2409 -107305.9347 3761.3562 0.0000 0.0000 0.0000 -90741.1015 0.0000 -90741.1015 -90741.1015 0.0000 -4527.4824 -4522.0406 369451.9076 -4527.4824 -4522.0406 PRESSURE: 1095 -4613.34 -60.8465 -62.1129 -60.8465 -4705.97 98.7598 -62.1129 98.7598 -4225.38 GPRESSURE: 1095 -4622.56 -77.0076 -68.1636 -54.9194 -4721.02 94.8511 -58.0611 95.2131 -4224.69 ENERGY: 1095 3049.9928 4032.6666 5705.3673 12.3043 -107311.2242 3762.6674 0.0000 0.0000 0.0000 -90748.2259 0.0000 -90748.2259 -90748.2259 0.0000 -4514.8986 -4522.7550 369451.9076 -4514.8986 -4522.7550 PRESSURE: 1096 -4594 -60.1345 -57.8994 -60.1345 -4679.62 93.3051 -57.8994 93.3051 -4215.82 GPRESSURE: 1096 -4625.78 -75.4007 -65.5409 -54.0391 -4718.11 92.0144 -57.4998 89.6287 -4229.48 ENERGY: 1096 3049.4982 4036.6368 5704.9277 12.4556 -107322.1862 3766.1685 0.0000 0.0000 0.0000 -90752.4994 0.0000 -90752.4994 -90752.4994 0.0000 -4496.4816 -4524.4561 369451.9076 -4496.4816 -4524.4561 PRESSURE: 1097 -4581.21 -58.4009 -48.6816 -58.4009 -4652.35 81.4562 -48.6816 81.4562 -4223.88 GPRESSURE: 1097 -4632.47 -72.3841 -59.6782 -52.4691 -4712.04 86.0664 -55.8041 78.1957 -4239.81 ENERGY: 1097 3075.6527 4054.9043 5704.4404 12.8572 -107344.9726 3776.8565 0.0000 0.0000 0.0000 -90720.2615 0.0000 -90720.2615 -90720.2615 0.0000 -4485.8138 -4528.1099 369451.9076 -4485.8138 -4528.1099 LINE MINIMIZER BRACKET: DX 0.00071056 0.00142112 DU -4.27355 32.2379 DUDX -15337.4 3631.22 41883.8 PRESSURE: 1098 -4596.94 -60.2881 -58.7491 -60.2881 -4683.91 94.3392 -58.7491 94.3392 -4216.93 GPRESSURE: 1098 -4625.13 -75.7114 -66.0847 -54.2166 -4718.64 92.5386 -57.6555 90.6727 -4228.56 ENERGY: 1098 3048.9008 4035.6268 5705.0004 12.4246 -107320.0826 3765.4184 0.0000 0.0000 0.0000 -90752.7115 0.0000 -90752.7115 -90752.7115 0.0000 -4499.2607 -4524.1065 369451.9076 -4499.2607 -4524.1065 LINE MINIMIZER BRACKET: DX 0.00057681 0.000133751 DU -4.48563 0.21208 DUDX -15337.4 54.9633 3631.22 PRESSURE: 1099 -4598.35 -60.3103 -59.0996 -60.3103 -4685.83 94.7914 -59.0996 94.7914 -4217.49 GPRESSURE: 1099 -4624.9 -75.8009 -66.304 -54.2502 -4718.84 92.7741 -57.7083 91.1286 -4228.14 ENERGY: 1099 3048.7421 4035.2288 5705.0332 12.4116 -107319.1788 3765.1081 0.0000 0.0000 0.0000 -90752.6550 0.0000 -90752.6550 -90752.6550 0.0000 -4500.5550 -4523.9591 369451.9076 -4500.5550 -4523.9591 LINE MINIMIZER BRACKET: DX 5.7681e-05 0.000133751 DU -0.0564895 0.21208 DUDX -1486.29 54.9633 3631.22 PRESSURE: 1100 -4597.08 -60.2806 -58.7793 -60.2806 -4684.12 94.3833 -58.7793 94.3833 -4216.99 GPRESSURE: 1100 -4625.11 -75.7111 -66.1017 -54.21 -4718.67 92.561 -57.6563 90.717 -4228.52 TIMING: 1100 CPU: 12.6331, 0.0109452/step Wall: 12.6331, 0.0109452/step, 0.00881693 hours remaining, 3755.773438 MB of memory 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 3048.8823 4035.5860 5705.0036 12.4233 -107320.0004 3765.3871 0.0000 0.0000 0.0000 -90752.7182 0.0000 -90752.7182 -90752.7182 0.0000 -4499.3962 -4524.1005 369451.9076 -4499.3962 -4524.1005 LINE MINIMIZER BRACKET: DX 5.19129e-05 5.7681e-06 DU -0.0631463 0.00665679 DUDX -1486.29 -99.2679 54.9633 PRESSURE: 1101 -4597.07 -60.2822 -58.7784 -60.2822 -4684.1 94.3785 -58.7784 94.3785 -4216.98 GPRESSURE: 1101 -4625.11 -75.7119 -66.1022 -54.2119 -4718.67 92.5582 -57.6586 90.7124 -4228.53 ENERGY: 1101 3048.8841 4035.5900 5705.0033 12.4234 -107320.0104 3765.3902 0.0000 0.0000 0.0000 -90752.7193 0.0000 -90752.7193 -90752.7193 0.0000 -4499.3844 -4524.1030 369451.9076 -4499.3844 -4524.1030 LINE MINIMIZER BRACKET: DX 5.7681e-07 5.19129e-06 DU -0.00111055 0.00776734 DUDX -99.2679 -83.8681 54.9633 PRESSURE: 1102 -4597.06 -60.2876 -58.7761 -60.2876 -4684.08 94.378 -58.7761 94.378 -4216.98 GPRESSURE: 1102 -4625.12 -75.7164 -66.101 -54.217 -4718.67 92.5597 -57.659 90.7118 -4228.53 ENERGY: 1102 3048.8858 4035.5937 5705.0030 12.4235 -107320.0186 3765.3930 0.0000 0.0000 0.0000 -90752.7196 0.0000 -90752.7196 -90752.7196 0.0000 -4499.3731 -4524.1044 369451.9076 -4499.3731 -4524.1044 LINE MINIMIZER BRACKET: DX 5.19129e-07 4.67216e-06 DU -0.000289036 0.00805638 DUDX -83.8681 -69.9218 54.9633 PRESSURE: 1103 -4597.05 -60.2901 -58.7729 -60.2901 -4684.06 94.3743 -58.7729 94.3743 -4216.97 GPRESSURE: 1103 -4625.12 -75.7185 -66.0987 -54.2197 -4718.66 92.5578 -57.6583 90.7081 -4228.53 ENERGY: 1103 3048.8873 4035.5970 5705.0028 12.4236 -107320.0234 3765.3956 0.0000 0.0000 0.0000 -90752.7172 0.0000 -90752.7172 -90752.7172 0.0000 -4499.3601 -4524.1028 369451.9076 -4499.3601 -4524.1028 LINE MINIMIZER BRACKET: DX 5.19129e-07 4.67216e-07 DU -0.000289036 0.00239842 DUDX -83.8681 -69.9218 -57.4444 PRESSURE: 1104 -4597.06 -60.2876 -58.7761 -60.2876 -4684.08 94.378 -58.7761 94.378 -4216.98 GPRESSURE: 1104 -4625.12 -75.7164 -66.101 -54.217 -4718.67 92.5597 -57.659 90.7118 -4228.53 ENERGY: 1104 3048.8858 4035.5937 5705.0030 12.4235 -107320.0186 3765.3930 0.0000 0.0000 0.0000 -90752.7196 0.0000 -90752.7196 -90752.7196 0.0000 -4499.3731 -4524.1044 369451.9076 -4499.3731 -4524.1044 LINE MINIMIZER REDUCING GRADIENT FROM 40046.9 TO 40.0469 PRESSURE: 1105 -4598.54 -57.097 -54.9887 -57.097 -4685.34 92.5216 -54.9887 92.5216 -4197.66 GPRESSURE: 1105 -4627.76 -71.3955 -61.5872 -51.3034 -4720.25 94.1645 -55.392 91.0816 -4220.02 ENERGY: 1105 3046.1163 4033.7834 5704.4719 12.2687 -107336.8746 3769.0654 0.0000 0.0000 0.0000 -90771.1688 0.0000 -90771.1688 -90771.1688 0.0000 -4493.8480 -4522.6791 369451.9076 -4493.8480 -4522.6791 PRESSURE: 1106 -4609.69 -53.7838 -51.1251 -53.7838 -4696.33 90.6636 -51.1251 90.6636 -4188.71 GPRESSURE: 1106 -4630.33 -66.942 -56.8449 -48.2067 -4721.62 95.8496 -52.8832 91.5257 -4212.1 ENERGY: 1106 3053.7940 4035.5061 5704.0952 12.1889 -107353.9501 3774.1401 0.0000 0.0000 0.0000 -90774.2258 0.0000 -90774.2258 -90774.2258 0.0000 -4498.2447 -4521.3516 369451.9076 -4498.2447 -4521.3516 PRESSURE: 1107 -4661.43 -46.965 -42.7744 -46.965 -4748.49 86.1453 -42.7744 86.1453 -4202.46 GPRESSURE: 1107 -4635.66 -57.8295 -46.3131 -41.5945 -4724.73 98.7251 -46.7759 91.9132 -4198.44 ENERGY: 1107 3100.9163 4049.5764 5703.7952 12.2492 -107389.5747 3788.7766 0.0000 0.0000 0.0000 -90734.2609 0.0000 -90734.2609 -90734.2609 0.0000 -4537.4555 -4519.6110 369451.9076 -4537.4555 -4519.6110 LINE MINIMIZER BRACKET: DX 0.000645624 0.00129125 DU -3.05702 39.9649 DUDX -16642.2 6996.59 55198.9 PRESSURE: 1108 -4605.34 -54.7848 -52.2776 -54.7848 -4692.03 91.2649 -52.2776 91.2649 -4190.33 GPRESSURE: 1108 -4629.56 -68.2845 -58.2749 -49.1518 -4721.23 95.3835 -53.6492 91.4295 -4214.44 ENERGY: 1108 3050.4061 4034.6223 5704.1915 12.2049 -107348.8361 3772.4763 0.0000 0.0000 0.0000 -90774.9350 0.0000 -90774.9350 -90774.9350 0.0000 -4495.8990 -4521.7427 369451.9076 -4495.8990 -4521.7427 LINE MINIMIZER BRACKET: DX 0.000453102 0.000192522 DU -3.76622 0.709203 DUDX -16642.2 -79.7044 6996.59 PRESSURE: 1109 -4605.73 -54.6872 -52.165 -54.6872 -4692.42 91.2255 -52.165 91.2255 -4190.16 GPRESSURE: 1109 -4629.63 -68.1532 -58.1362 -49.0606 -4721.27 95.4508 -53.5753 91.4592 -4214.24 ENERGY: 1109 3050.7028 4034.6965 5704.1813 12.2030 -107349.3552 3772.6368 0.0000 0.0000 0.0000 -90774.9348 0.0000 -90774.9348 -90774.9348 0.0000 -4496.1030 -4521.7122 369451.9076 -4496.1030 -4521.7122 LINE MINIMIZER BRACKET: DX 0.000453102 1.92522e-05 DU -3.76622 0.000243027 DUDX -16642.2 -79.7044 627.043 LINE MINIMIZER REDUCING GRADIENT FROM 45667 TO 45.667 PRESSURE: 1110 -4626.75 -51.5116 -63.4398 -51.5116 -4713.64 92.6449 -63.4398 92.6449 -4227.5 GPRESSURE: 1110 -4618.92 -59.9198 -64.1528 -43.739 -4709.05 100.152 -59.8324 94.3966 -4225.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 3054.6916 4031.6770 5703.6873 12.2154 -107374.1587 3778.5062 0.0000 0.0000 0.0000 -90793.3811 0.0000 -90793.3811 -90793.3811 0.0000 -4522.6293 -4517.7834 369451.9076 -4522.6293 -4517.7834 PRESSURE: 1111 -4659.33 -48.2564 -74.8115 -48.2564 -4746.59 94.134 -74.8115 94.134 -4277.61 GPRESSURE: 1111 -4608.39 -51.6118 -69.9897 -38.291 -4697.02 105.094 -65.8981 97.5242 -4237.69 ENERGY: 1111 3070.8723 4032.4888 5703.3648 12.3127 -107399.6929 3786.0209 0.0000 0.0000 0.0000 -90794.6335 0.0000 -90794.6335 -90794.6335 0.0000 -4561.1796 -4514.3688 369451.9076 -4561.1796 -4514.3688 PRESSURE: 1112 -4758.52 -41.6572 -97.6057 -41.6572 -4846.11 97.0338 -97.6057 97.0338 -4415.08 GPRESSURE: 1112 -4587.25 -34.9034 -80.8817 -27.1769 -4671.87 115.484 -77.1976 104.105 -4264.43 ENERGY: 1112 3140.4319 4045.6495 5703.2235 12.7684 -107452.1300 3806.3510 0.0000 0.0000 0.0000 -90743.7056 0.0000 -90743.7056 -90743.7056 0.0000 -4673.2360 -4507.8484 369451.9076 -4673.2360 -4507.8484 LINE MINIMIZER BRACKET: DX 0.000595572 0.00119114 DU -1.25238 50.9279 DUDX -16613.6 12803.1 73083.9 PRESSURE: 1113 -4643.92 -49.6404 -69.9421 -49.6404 -4730.99 93.4784 -69.9421 93.4784 -4254.52 GPRESSURE: 1113 -4612.89 -55.1682 -67.5292 -40.6201 -4702.15 102.933 -63.3426 96.1503 -4232.26 ENERGY: 1113 3062.4213 4031.6701 5703.4824 12.2604 -107388.6270 3782.5867 0.0000 0.0000 0.0000 -90796.2062 0.0000 -90796.2062 -90796.2062 0.0000 -4543.1432 -4515.7686 369451.9076 -4543.1432 -4515.7686 LINE MINIMIZER BRACKET: DX 0.000339795 0.000255776 DU -2.82506 1.57268 DUDX -16613.6 119.076 12803.1 PRESSURE: 1114 -4642.03 -49.8453 -69.2795 -49.8453 -4729.03 93.3891 -69.2795 93.3891 -4251.64 GPRESSURE: 1114 -4613.48 -55.6609 -67.1844 -40.9499 -4702.79 102.648 -62.9816 95.9676 -4231.57 ENERGY: 1114 3061.4691 4031.6146 5703.5004 12.2546 -107387.1536 3782.1541 0.0000 0.0000 0.0000 -90796.1608 0.0000 -90796.1608 -90796.1608 0.0000 -4540.8993 -4515.9472 369451.9076 -4540.8993 -4515.9472 LINE MINIMIZER BRACKET: DX 3.39795e-05 0.000255776 DU -0.0453801 1.57268 DUDX -1560.01 119.076 12803.1 PRESSURE: 1115 -4643.73 -49.6643 -69.8754 -49.6643 -4730.8 93.4658 -69.8754 93.4658 -4254.24 GPRESSURE: 1115 -4612.95 -55.2213 -67.4944 -40.6569 -4702.22 102.901 -63.3074 96.1286 -4232.21 ENERGY: 1115 3062.3243 4031.6639 5703.4842 12.2598 -107388.4865 3782.5432 0.0000 0.0000 0.0000 -90796.2111 0.0000 -90796.2111 -90796.2111 0.0000 -4542.9242 -4515.7939 369451.9076 -4542.9242 -4515.7939 LINE MINIMIZER BRACKET: DX 3.05816e-05 3.39795e-06 DU -0.0502873 0.00490725 DUDX -1560.01 -48.9529 119.076 PRESSURE: 1116 -4643.75 -49.6623 -69.8818 -49.6623 -4730.81 93.4689 -69.8818 93.4689 -4254.27 GPRESSURE: 1116 -4612.94 -55.2165 -67.4975 -40.6534 -4702.21 102.907 -63.3106 96.1326 -4232.21 ENERGY: 1116 3062.3340 4031.6646 5703.4840 12.2599 -107388.4986 3782.5475 0.0000 0.0000 0.0000 -90796.2087 0.0000 -90796.2087 -90796.2087 0.0000 -4542.9442 -4515.7894 369451.9076 -4542.9442 -4515.7894 LINE MINIMIZER BRACKET: DX 3.05816e-05 3.39795e-07 DU -0.0502873 0.00235233 DUDX -1560.01 -48.9529 -32.1384 PRESSURE: 1117 -4643.73 -49.6643 -69.8754 -49.6643 -4730.8 93.4658 -69.8754 93.4658 -4254.24 GPRESSURE: 1117 -4612.95 -55.2213 -67.4944 -40.6569 -4702.22 102.901 -63.3074 96.1286 -4232.21 ENERGY: 1117 3062.3243 4031.6639 5703.4842 12.2598 -107388.4865 3782.5432 0.0000 0.0000 0.0000 -90796.2111 0.0000 -90796.2111 -90796.2111 0.0000 -4542.9242 -4515.7939 369451.9076 -4542.9242 -4515.7939 LINE MINIMIZER REDUCING GRADIENT FROM 36270.6 TO 36.2706 PRESSURE: 1118 -4656.49 -55.0828 -63.982 -55.0828 -4732.95 86.8161 -63.982 86.8161 -4257.59 GPRESSURE: 1118 -4617.27 -55.0482 -61.3 -45.8725 -4698.68 96.3747 -57.0962 88.7273 -4223.08 ENERGY: 1118 3063.2100 4024.6511 5702.9373 12.2504 -107403.5412 3787.6226 0.0000 0.0000 0.0000 -90812.8698 0.0000 -90812.8698 -90812.8698 0.0000 -4549.0080 -4513.0112 369451.9076 -4549.0080 -4513.0112 PRESSURE: 1119 -4678.66 -60.4989 -57.6933 -60.4989 -4744.41 80.0392 -57.6933 80.0392 -4270.79 GPRESSURE: 1119 -4621.67 -54.9497 -54.8993 -51.1604 -4695.18 89.8259 -50.6291 81.2489 -4214.38 ENERGY: 1119 3074.7839 4021.0297 5702.5260 12.2656 -107419.0019 3793.9849 0.0000 0.0000 0.0000 -90814.4117 0.0000 -90814.4117 -90814.4117 0.0000 -4564.6199 -4510.4100 369451.9076 -4564.6199 -4510.4100 PRESSURE: 1120 -4750.65 -70.8202 -44.0469 -70.8202 -4794.96 66.0605 -44.0469 66.0605 -4326.68 GPRESSURE: 1120 -4630.12 -54.4628 -41.5422 -61.4892 -4687.95 76.6893 -37.042 66.0803 -4197.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 3130.1291 4023.9688 5702.1072 12.3704 -107450.9963 3810.7844 0.0000 0.0000 0.0000 -90771.6364 0.0000 -90771.6364 -90771.6364 0.0000 -4624.0972 -4505.3448 369451.9076 -4624.0972 -4505.3448 LINE MINIMIZER BRACKET: DX 0.000667163 0.00133433 DU -1.54197 42.7753 DUDX -13625 9120.66 55101.6 PRESSURE: 1121 -4668.78 -58.3322 -60.2883 -58.3322 -4738.72 82.7307 -60.2883 82.7307 -4264.33 GPRESSURE: 1121 -4620 -54.9764 -57.5192 -49.0342 -4696.57 92.4116 -53.283 84.2147 -4217.79 ENERGY: 1121 3068.8843 4022.0677 5702.6739 12.2566 -107412.8068 3791.2897 0.0000 0.0000 0.0000 -90815.6348 0.0000 -90815.6348 -90815.6348 0.0000 -4557.2746 -4511.4530 369451.9076 -4557.2746 -4511.4530 LINE MINIMIZER BRACKET: DX 0.000401023 0.00026614 DU -2.76499 1.22302 DUDX -13625 31.9636 9120.66 LINE MINIMIZER REDUCING GRADIENT FROM 34136.2 TO 34.1362 PRESSURE: 1122 -4642.12 -56.2417 -54.2546 -56.2417 -4717.8 87.5512 -54.2546 87.5512 -4240.88 GPRESSURE: 1122 -4613.53 -56.0562 -57.6028 -52.6504 -4698.73 95.809 -53.1212 89.0678 -4215.58 ENERGY: 1122 3063.0765 4013.0893 5702.1188 12.1974 -107418.3828 3795.5169 0.0000 0.0000 0.0000 -90832.3840 0.0000 -90832.3840 -90832.3840 0.0000 -4533.6001 -4509.2796 369451.9076 -4533.6001 -4509.2796 PRESSURE: 1123 -4624.05 -53.7308 -48.3836 -53.7308 -4705.34 92.2114 -48.3836 92.2114 -4226.23 GPRESSURE: 1123 -4607.26 -56.791 -57.6484 -55.9397 -4700.84 99.0206 -52.8926 93.7056 -4213.49 ENERGY: 1123 3065.4150 4007.4722 5701.7302 12.2240 -107424.2630 3800.9366 0.0000 0.0000 0.0000 -90836.4850 0.0000 -90836.4850 -90836.4850 0.0000 -4518.5373 -4507.1970 369451.9076 -4518.5373 -4507.1970 PRESSURE: 1124 -4613.35 -48.0094 -36.8737 -48.0094 -4705.38 100.806 -36.8737 100.806 -4223.78 GPRESSURE: 1124 -4594.99 -57.7252 -57.2952 -62.0852 -4704.59 104.669 -52.0013 102.12 -4210.1 ENERGY: 1124 3094.4406 4006.2988 5701.4452 12.5343 -107437.0530 3815.5885 0.0000 0.0000 0.0000 -90806.7456 0.0000 -90806.7456 -90806.7456 0.0000 -4514.1705 -4503.2261 369451.9076 -4514.1705 -4503.2261 LINE MINIMIZER BRACKET: DX 0.000673786 0.00134757 DU -4.10104 29.7394 DUDX -15431.5 3280.32 40904 PRESSURE: 1125 -4626.59 -54.1933 -49.4049 -54.1933 -4706.92 91.4056 -49.4049 91.4056 -4228.13 GPRESSURE: 1125 -4608.34 -56.6798 -57.6514 -55.3758 -4700.49 98.4695 -52.9454 92.9056 -4213.82 ENERGY: 1125 3064.4187 4008.2133 5701.7863 12.2131 -107423.2042 3799.8990 0.0000 0.0000 0.0000 -90836.6738 0.0000 -90836.6738 -90836.6738 0.0000 -4520.5475 -4507.5499 369451.9076 -4520.5475 -4507.5499 LINE MINIMIZER BRACKET: DX 0.000555804 0.000117981 DU -4.28984 0.1888 DUDX -15431.5 0.475661 3280.32 LINE MINIMIZER REDUCING GRADIENT FROM 42735.8 TO 42.7358 PRESSURE: 1126 -4615.14 -50.6208 -48.7443 -50.6208 -4696.26 93.4175 -48.7443 93.4175 -4235.97 GPRESSURE: 1126 -4593.79 -53.2822 -58.6812 -52.1243 -4683.33 103.167 -51.5784 99.0445 -4222.48 ENERGY: 1126 3061.9735 4003.6952 5701.3378 12.2865 -107439.1206 3805.5884 0.0000 0.0000 0.0000 -90854.2391 0.0000 -90854.2391 -90854.2391 0.0000 -4515.7895 -4499.8695 369451.9076 -4515.7895 -4499.8695 PRESSURE: 1127 -4614.15 -47.0136 -48.0485 -47.0136 -4696.06 94.9094 -48.0485 94.9094 -4255.16 GPRESSURE: 1127 -4579.49 -49.8523 -59.6571 -48.8759 -4666.18 107.453 -50.0948 104.738 -4231.9 ENERGY: 1127 3069.8360 4003.4657 5701.0669 12.4319 -107455.4393 3812.6907 0.0000 0.0000 0.0000 -90855.9481 0.0000 -90855.9481 -90855.9481 0.0000 -4521.7880 -4492.5241 369451.9076 -4521.7880 -4492.5241 PRESSURE: 1128 -4643.61 -39.7645 -46.3332 -39.7645 -4727.34 96.7823 -46.3332 96.7823 -4327.36 GPRESSURE: 1128 -4551.73 -42.9407 -61.1821 -42.4703 -4632.16 115.217 -46.5643 115.229 -4252.7 ENERGY: 1128 3116.5771 4016.0131 5701.0662 12.9434 -107489.5450 3831.4150 0.0000 0.0000 0.0000 -90811.5303 0.0000 -90811.5303 -90811.5303 0.0000 -4566.1030 -4478.8666 369451.9076 -4566.1030 -4478.8666 LINE MINIMIZER BRACKET: DX 0.000595142 0.00119028 DU -1.70899 44.4178 DUDX -16222.1 10456.4 64605.3 PRESSURE: 1129 -4613.15 -48.4674 -48.4046 -48.4674 -4694.77 94.4015 -48.4046 94.4015 -4246.18 GPRESSURE: 1129 -4584.93 -51.2376 -59.363 -50.1868 -4672.79 105.835 -50.7669 102.575 -4228.01 ENERGY: 1129 3065.5230 4003.0422 5701.1518 12.3662 -107448.8714 3809.7321 0.0000 0.0000 0.0000 -90857.0560 0.0000 -90857.0560 -90857.0560 0.0000 -4518.0323 -4495.2433 369451.9076 -4518.0323 -4495.2433 LINE MINIMIZER BRACKET: DX 0.000361684 0.000233458 DU -2.81688 1.10789 DUDX -16222.1 -33.0949 10456.4 LINE MINIMIZER REDUCING GRADIENT FROM 38709.4 TO 38.7094 PRESSURE: 1130 -4635.79 -50.6913 -50.2916 -50.6913 -4712.08 89.0801 -50.2916 89.0801 -4248.49 GPRESSURE: 1130 -4586.25 -49.7955 -59.4727 -50.4544 -4666.84 100.089 -48.8016 97.4977 -4209.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 3070.1442 4003.9677 5700.6710 12.3416 -107477.4803 3816.0369 0.0000 0.0000 0.0000 -90874.3189 0.0000 -90874.3189 -90874.3189 0.0000 -4532.1182 -4487.6566 369451.9076 -4532.1182 -4487.6566 PRESSURE: 1131 -4667.69 -52.9295 -51.9066 -52.9295 -4738.66 83.4214 -51.9066 83.4214 -4261.16 GPRESSURE: 1131 -4587.36 -48.4456 -59.2645 -50.8551 -4660.73 94.0186 -46.485 92.082 -4192.22 ENERGY: 1131 3084.1770 4008.3337 5700.3245 12.3352 -107506.3276 3823.6555 0.0000 0.0000 0.0000 -90877.5017 0.0000 -90877.5017 -90877.5017 0.0000 -4555.8377 -4480.1007 369451.9076 -4555.8377 -4480.1007 PRESSURE: 1132 -4759.94 -56.5402 -55.1887 -56.5402 -4819.08 71.6002 -55.1887 71.6002 -4318.55 GPRESSURE: 1132 -4589.63 -45.122 -58.7558 -51.1708 -4647.37 81.3657 -41.6846 80.6588 -4159.1 ENERGY: 1132 3140.8001 4027.3641 5700.0409 12.3759 -107565.2371 3843.0783 0.0000 0.0000 0.0000 -90841.5777 0.0000 -90841.5777 -90841.5777 0.0000 -4632.5232 -4465.3651 369451.9076 -4632.5232 -4465.3651 LINE MINIMIZER BRACKET: DX 0.000621619 0.00124324 DU -3.18286 35.924 DUDX -16385.8 6117.44 51890.2 PRESSURE: 1133 -4658.19 -52.3061 -51.481 -52.3061 -4730.51 85.004 -51.481 85.004 -4256.68 GPRESSURE: 1133 -4587.18 -48.7921 -59.3404 -50.7203 -4662.41 95.7142 -47.1334 93.6019 -4196.98 ENERGY: 1133 3079.4218 4006.8048 5700.4054 12.3352 -107498.4816 3821.4485 0.0000 0.0000 0.0000 -90878.0661 0.0000 -90878.0661 -90878.0661 0.0000 -4548.4604 -4482.1893 369451.9076 -4548.4604 -4482.1893 LINE MINIMIZER BRACKET: DX 0.000452424 0.000169194 DU -3.74721 0.564353 DUDX -16385.8 -27.5846 6117.44 LINE MINIMIZER REDUCING GRADIENT FROM 38121.6 TO 38.1216 PRESSURE: 1134 -4643.88 -51.2878 -60.7916 -51.2878 -4723.28 90.5663 -60.7916 90.5663 -4250.54 GPRESSURE: 1134 -4581.39 -46.5712 -68.072 -51.2008 -4662.55 97.0022 -54.7373 94.8534 -4193.26 ENERGY: 1134 3077.3548 4010.3582 5699.7669 12.3657 -107521.7773 3827.1284 0.0000 0.0000 0.0000 -90894.8033 0.0000 -90894.8033 -90894.8033 0.0000 -4539.2315 -4479.0681 369451.9076 -4539.2315 -4479.0681 PRESSURE: 1135 -4639.44 -49.4816 -70.2602 -49.4816 -4725.02 95.7041 -70.2602 95.7041 -4254.03 GPRESSURE: 1135 -4576.06 -43.8751 -76.8175 -51.204 -4662.39 97.8925 -62.317 95.7213 -4189.73 ENERGY: 1135 3084.3375 4017.4445 5699.2708 12.4818 -107545.3462 3834.1714 0.0000 0.0000 0.0000 -90897.6401 0.0000 -90897.6401 -90897.6401 0.0000 -4539.4974 -4476.0596 369451.9076 -4539.4974 -4476.0596 PRESSURE: 1136 -4660.09 -43.2493 -88.6676 -43.2493 -4755.49 105.161 -88.6676 105.161 -4290.52 GPRESSURE: 1136 -4566.61 -36.8493 -93.2274 -49.5424 -4661.17 98.7895 -76.3591 96.7107 -4183.73 ENERGY: 1136 3125.4479 4042.1112 5698.7137 12.9710 -107593.7349 3852.6766 0.0000 0.0000 0.0000 -90861.8145 0.0000 -90861.8145 -90861.8145 0.0000 -4568.7015 -4470.5025 369451.9076 -4568.7015 -4470.5025 LINE MINIMIZER BRACKET: DX 0.000617846 0.00123569 DU -2.8368 35.8257 DUDX -15816.1 6531.2 51620.1 PRESSURE: 1137 -4639.7 -50.1359 -67.4591 -50.1359 -4723.57 94.2192 -67.4591 94.2192 -4252.02 GPRESSURE: 1137 -4577.56 -44.7557 -74.2451 -51.2969 -4662.47 97.6521 -60.0873 95.4818 -4190.76 ENERGY: 1137 3081.3500 4014.9991 5699.4015 12.4388 -107538.3888 3831.9578 0.0000 0.0000 0.0000 -90898.2416 0.0000 -90898.2416 -90898.2416 0.0000 -4538.4288 -4476.9277 369451.9076 -4538.4288 -4476.9277 LINE MINIMIZER BRACKET: DX 0.000436447 0.000181399 DU -3.43823 0.601431 DUDX -15816.1 -38.7859 6531.2 PRESSURE: 1138 -4639.64 -50.0753 -67.7232 -50.0753 -4723.71 94.3789 -67.7232 94.3789 -4252.19 GPRESSURE: 1138 -4577.41 -44.6708 -74.486 -51.2905 -4662.49 97.687 -60.2948 95.5163 -4190.66 ENERGY: 1138 3081.6137 4015.2300 5699.3879 12.4428 -107539.0969 3832.1736 0.0000 0.0000 0.0000 -90898.2488 0.0000 -90898.2488 -90898.2488 0.0000 -4538.5129 -4476.8549 369451.9076 -4538.5129 -4476.8549 LINE MINIMIZER BRACKET: DX 1.81399e-05 0.000163259 DU -0.0072431 0.608674 DUDX -38.7859 617.722 6531.2 PRESSURE: 1139 -4639.66 -50.0947 -67.6415 -50.0947 -4723.66 94.3388 -67.6415 94.3388 -4252.14 GPRESSURE: 1139 -4577.46 -44.6979 -74.4113 -51.293 -4662.48 97.6846 -60.2304 95.5143 -4190.69 ENERGY: 1139 3081.5328 4015.1596 5699.3920 12.4416 -107538.8818 3832.1079 0.0000 0.0000 0.0000 -90898.2479 0.0000 -90898.2479 -90898.2479 0.0000 -4538.4866 -4476.8770 369451.9076 -4538.4866 -4476.8770 LINE MINIMIZER BRACKET: DX 5.509e-06 0.000163259 DU -0.000912781 0.608674 DUDX 418.353 617.722 6531.2 PRESSURE: 1140 -4639.64 -50.0753 -67.7232 -50.0753 -4723.71 94.3789 -67.7232 94.3789 -4252.19 GPRESSURE: 1140 -4577.41 -44.6708 -74.486 -51.2905 -4662.49 97.687 -60.2947 95.5163 -4190.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 3081.6137 4015.2300 5699.3879 12.4428 -107539.0968 3832.1736 0.0000 0.0000 0.0000 -90898.2488 0.0000 -90898.2488 -90898.2488 0.0000 -4538.5129 -4476.8549 369451.9076 -4538.5129 -4476.8549 LINE MINIMIZER REDUCING GRADIENT FROM 38862.1 TO 38.8621 PRESSURE: 1141 -4601.53 -47.2795 -61.6241 -47.2795 -4687.64 97.4689 -61.6241 97.4689 -4227.45 GPRESSURE: 1141 -4577.51 -44.0702 -69.2717 -51.6597 -4658.84 94.8893 -53.5463 91.5978 -4199.2 ENERGY: 1141 3069.8023 4019.3610 5698.6946 12.4879 -107552.4313 3837.4972 0.0000 0.0000 0.0000 -90914.5884 0.0000 -90914.5884 -90914.5884 0.0000 -4505.5428 -4478.5185 369451.9076 -4505.5428 -4478.5185 PRESSURE: 1142 -4573.17 -44.5083 -55.5613 -44.5083 -4661.42 100.498 -55.5613 100.498 -4213.46 GPRESSURE: 1142 -4577.8 -43.4798 -63.9415 -51.9844 -4655.26 92.0234 -46.7033 87.6455 -4208.65 ENERGY: 1142 3066.6613 4027.3329 5698.1943 12.6152 -107566.3069 3844.1389 0.0000 0.0000 0.0000 -90917.3644 0.0000 -90917.3644 -90917.3644 0.0000 -4482.6856 -4480.5721 369451.9076 -4482.6856 -4480.5721 PRESSURE: 1143 -4545.26 -38.414 -43.6787 -38.414 -4637.3 105.996 -43.6787 105.996 -4216.1 GPRESSURE: 1143 -4578.48 -41.7108 -53 -51.9553 -4647.18 85.7295 -32.8639 79.202 -4228.57 ENERGY: 1143 3086.4550 4054.7401 5697.7769 13.1163 -107594.8128 3861.6088 0.0000 0.0000 0.0000 -90881.1157 0.0000 -90881.1157 -90881.1157 0.0000 -4466.2175 -4484.7413 369451.9076 -4466.2175 -4484.7413 LINE MINIMIZER BRACKET: DX 0.000600199 0.0012004 DU -2.77604 36.2487 DUDX -15959.5 6996.06 53325.7 PRESSURE: 1144 -4580.73 -45.3671 -57.3504 -45.3671 -4668.33 99.6675 -57.3504 99.6675 -4216.58 GPRESSURE: 1144 -4577.74 -43.682 -65.528 -51.9128 -4656.39 92.9666 -48.7408 88.9134 -4205.75 ENERGY: 1144 3066.6948 4024.5301 5698.3245 12.5682 -107562.1159 3841.9978 0.0000 0.0000 0.0000 -90918.0005 0.0000 -90918.0005 -90918.0005 0.0000 -4488.5488 -4479.9618 369451.9076 -4488.5488 -4479.9618 LINE MINIMIZER BRACKET: DX 0.000419538 0.000180661 DU -3.41211 0.636065 DUDX -15959.5 77.5629 6996.06 PRESSURE: 1145 -4582.56 -45.5691 -57.7595 -45.5691 -4670.07 99.4373 -57.7595 99.4373 -4217.43 GPRESSURE: 1145 -4577.68 -43.7313 -65.8883 -51.8989 -4656.66 93.1497 -49.207 89.1703 -4205.08 ENERGY: 1145 3066.8149 4023.9289 5698.3572 12.5584 -107561.1321 3841.5183 0.0000 0.0000 0.0000 -90917.9545 0.0000 -90917.9545 -90917.9545 0.0000 -4490.0227 -4479.8067 369451.9076 -4490.0227 -4479.8067 LINE MINIMIZER BRACKET: DX 4.19538e-05 0.000180661 DU -0.0460093 0.636065 DUDX -1527.79 77.5629 6996.06 PRESSURE: 1146 -4580.9 -45.3831 -57.3892 -45.3831 -4668.51 99.6474 -57.3892 99.6474 -4216.66 GPRESSURE: 1146 -4577.72 -43.6822 -65.5624 -51.9073 -4656.42 92.9882 -48.7848 88.9422 -4205.68 ENERGY: 1146 3066.7049 4024.4691 5698.3277 12.5672 -107562.0128 3841.9496 0.0000 0.0000 0.0000 -90917.9943 0.0000 -90917.9943 -90917.9943 0.0000 -4488.6891 -4479.9414 369451.9076 -4488.6891 -4479.9414 LINE MINIMIZER BRACKET: DX 4.19538e-06 0.000180661 DU -0.00619972 0.636065 DUDX -83.1411 77.5629 6996.06 PRESSURE: 1147 -4580.75 -45.3686 -57.3547 -45.3686 -4668.35 99.6655 -57.3547 99.6655 -4216.59 GPRESSURE: 1147 -4577.75 -43.6819 -65.5318 -51.9121 -4656.39 92.9687 -48.7458 88.9162 -4205.75 ENERGY: 1147 3066.6957 4024.5240 5698.3248 12.5681 -107562.1062 3841.9930 0.0000 0.0000 0.0000 -90918.0006 0.0000 -90918.0006 -90918.0006 0.0000 -4488.5635 -4479.9604 369451.9076 -4488.5635 -4479.9604 LINE MINIMIZER BRACKET: DX 3.77584e-06 4.19538e-07 DU -0.00628961 8.98902e-05 DUDX -83.1411 61.4992 77.5629 PRESSURE: 1148 -4580.76 -45.3705 -57.3594 -45.3705 -4668.36 99.6643 -57.3594 99.6643 -4216.6 GPRESSURE: 1148 -4577.74 -43.6822 -65.5364 -51.9121 -4656.39 92.9713 -48.7509 88.9196 -4205.74 ENERGY: 1148 3066.6966 4024.5185 5698.3251 12.5680 -107562.0946 3841.9887 0.0000 0.0000 0.0000 -90917.9977 0.0000 -90917.9977 -90917.9977 0.0000 -4488.5737 -4479.9562 369451.9076 -4488.5737 -4479.9562 LINE MINIMIZER BRACKET: DX 3.77584e-07 4.19538e-07 DU -0.00285884 8.98902e-05 DUDX 47.0287 61.4992 77.5629 PRESSURE: 1149 -4580.75 -45.3686 -57.3547 -45.3686 -4668.35 99.6655 -57.3547 99.6655 -4216.59 GPRESSURE: 1149 -4577.75 -43.6819 -65.5318 -51.9121 -4656.39 92.9687 -48.7458 88.9162 -4205.75 ENERGY: 1149 3066.6957 4024.5240 5698.3248 12.5681 -107562.1062 3841.9930 0.0000 0.0000 0.0000 -90918.0006 0.0000 -90918.0006 -90918.0006 0.0000 -4488.5635 -4479.9604 369451.9076 -4488.5635 -4479.9604 LINE MINIMIZER REDUCING GRADIENT FROM 35446.3 TO 35.4463 PRESSURE: 1150 -4555.79 -42.9501 -59.6599 -42.9501 -4645.16 101.015 -59.6599 101.015 -4178.75 GPRESSURE: 1150 -4572.61 -43.9771 -68.343 -51.7684 -4650.39 92.3768 -52.0133 88.2039 -4191.14 TIMING: 1150 CPU: 13.1812, 0.0109622/step Wall: 13.1812, 0.0109621/step, 0.00867836 hours remaining, 3755.773438 MB of memory 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 3059.3169 4027.7068 5697.5696 12.4427 -107578.7419 3848.1158 0.0000 0.0000 0.0000 -90933.5900 0.0000 -90933.5900 -90933.5900 0.0000 -4459.8996 -4471.3836 369451.9076 -4459.8996 -4471.3836 PRESSURE: 1151 -4539.16 -40.4064 -62.3065 -40.4064 -4630.54 102.543 -62.3065 102.543 -4150.54 GPRESSURE: 1151 -4567.36 -44.1818 -71.2137 -51.5592 -4644.19 91.686 -55.3388 87.3428 -4177.28 ENERGY: 1151 3060.8003 4034.2758 5697.0033 12.3349 -107595.6219 3855.4029 0.0000 0.0000 0.0000 -90935.8047 0.0000 -90935.8047 -90935.8047 0.0000 -4440.0808 -4462.9392 369451.9076 -4440.0808 -4462.9392 PRESSURE: 1152 -4531.64 -35.0693 -68.6726 -35.0693 -4626.74 106.314 -68.6726 106.314 -4123.23 GPRESSURE: 1152 -4557.13 -44.4182 -77.1589 -51.0572 -4630.85 90.1761 -62.2382 85.3278 -4151.86 ENERGY: 1152 3090.5630 4057.4952 5696.4542 12.1709 -107630.4520 3873.6502 0.0000 0.0000 0.0000 -90900.1186 0.0000 -90900.1186 -90900.1186 0.0000 -4427.2019 -4446.6120 369451.9076 -4427.2019 -4446.6120 LINE MINIMIZER BRACKET: DX 0.000626186 0.00125237 DU -2.21462 35.686 DUDX -14254.1 7038.37 50081.1 PRESSURE: 1153 -4543.78 -41.2677 -61.3941 -41.2677 -4634.49 102.052 -61.3941 102.052 -4158.83 GPRESSURE: 1153 -4569.14 -44.1306 -70.259 -51.6347 -4646.32 91.9591 -54.2298 87.6838 -4181.78 ENERGY: 1153 3059.3202 4031.7151 5697.1705 12.3689 -107589.9844 3852.8460 0.0000 0.0000 0.0000 -90936.5636 0.0000 -90936.5636 -90936.5636 0.0000 -4445.7032 -4465.7463 369451.9076 -4445.7032 -4465.7463 LINE MINIMIZER BRACKET: DX 0.000417803 0.000208383 DU -2.97359 0.758969 DUDX -14254.1 -61.6826 7038.37 PRESSURE: 1154 -4543.3 -41.1755 -61.5009 -41.1755 -4634.06 102.116 -61.5009 102.116 -4157.94 GPRESSURE: 1154 -4568.98 -44.1298 -70.3722 -51.6212 -4646.11 91.9484 -54.3571 87.6659 -4181.31 ENERGY: 1154 3059.4239 4031.9544 5697.1528 12.3654 -107590.5470 3853.0957 0.0000 0.0000 0.0000 -90936.5548 0.0000 -90936.5548 -90936.5548 0.0000 -4445.0970 -4465.4655 369451.9076 -4445.0970 -4465.4655 LINE MINIMIZER BRACKET: DX 0.000417803 2.08383e-05 DU -2.97359 0.00887984 DUDX -14254.1 -61.6826 648.001 PRESSURE: 1155 -4543.72 -41.2554 -61.4048 -41.2554 -4634.44 102.06 -61.4048 102.06 -4158.74 GPRESSURE: 1155 -4569.11 -44.1276 -70.2695 -51.6299 -4646.29 91.9607 -54.2426 87.6846 -4181.74 ENERGY: 1155 3059.3301 4031.7389 5697.1687 12.3685 -107590.0340 3852.8709 0.0000 0.0000 0.0000 -90936.5568 0.0000 -90936.5568 -90936.5568 0.0000 -4445.6352 -4465.7112 369451.9076 -4445.6352 -4465.7112 LINE MINIMIZER BRACKET: DX 0.000417803 2.08383e-06 DU -2.97359 0.00679598 DUDX -14254.1 -61.6826 9.22566 LINE MINIMIZER REDUCING GRADIENT FROM 39221 TO 39.221 PRESSURE: 1156 -4547.39 -39.5292 -70.1186 -39.5292 -4638.14 97.3769 -70.1186 97.3769 -4164.44 GPRESSURE: 1156 -4558.3 -40.2031 -75.4152 -47.6804 -4635.88 93.4242 -59.4315 90.4058 -4175.23 ENERGY: 1156 3059.4977 4036.8890 5696.4410 12.3254 -107617.8376 3859.9929 0.0000 0.0000 0.0000 -90952.6917 0.0000 -90952.6917 -90952.6917 0.0000 -4449.9918 -4456.4731 369451.9076 -4449.9918 -4456.4731 PRESSURE: 1157 -4560.9 -37.4649 -78.873 -37.4649 -4651.43 92.6215 -78.873 92.6215 -4180.25 GPRESSURE: 1157 -4548.07 -35.9154 -80.5402 -43.4226 -4625.49 94.652 -64.5818 92.8784 -4169.08 ENERGY: 1157 3068.9687 4045.3193 5695.8986 12.3619 -107646.0932 3868.4235 0.0000 0.0000 0.0000 -90955.1212 0.0000 -90955.1212 -90955.1212 0.0000 -4464.1928 -4447.5468 369451.9076 -4464.1928 -4447.5468 PRESSURE: 1158 -4616.51 -32.099 -96.063 -32.099 -4706 82.594 -96.063 82.594 -4241.58 GPRESSURE: 1158 -4528.34 -26.0005 -90.2476 -33.7521 -4603.95 96.0994 -74.3282 96.7455 -4157.11 ENERGY: 1158 3116.1740 4072.0298 5695.3701 12.6773 -107703.3846 3889.4434 0.0000 0.0000 0.0000 -90917.6900 0.0000 -90917.6900 -90917.6900 0.0000 -4521.3625 -4429.7975 369451.9076 -4521.3625 -4429.7975 LINE MINIMIZER BRACKET: DX 0.000588121 0.00117624 DU -2.42956 37.4313 DUDX -15849.4 7733.09 55765.1 PRESSURE: 1159 -4555.51 -38.1938 -75.9447 -38.1938 -4646.11 94.1874 -75.9447 94.1874 -4174.03 GPRESSURE: 1159 -4551.44 -37.3733 -78.8067 -44.8648 -4628.94 94.2866 -62.8328 92.1085 -4171.09 ENERGY: 1159 3064.8556 4042.2114 5696.0550 12.3412 -107636.8965 3865.5288 0.0000 0.0000 0.0000 -90955.9044 0.0000 -90955.9044 -90955.9044 0.0000 -4458.5501 -4450.4873 369451.9076 -4458.5501 -4450.4873 LINE MINIMIZER BRACKET: DX 0.000396451 0.000191669 DU -3.21269 0.783134 DUDX -15849.4 20.0587 7733.09 LINE MINIMIZER REDUCING GRADIENT FROM 34883.2 TO 34.8832 PRESSURE: 1160 -4564.09 -40.9176 -74.1506 -40.9176 -4649.26 93.1834 -74.1506 93.1834 -4184.47 GPRESSURE: 1160 -4551.53 -39.4668 -74.4433 -47.9338 -4625.72 92.727 -57.3672 90.4908 -4172.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 3066.4635 4043.3515 5695.4635 12.3725 -107660.6589 3871.1957 0.0000 0.0000 0.0000 -90971.8121 0.0000 -90971.8121 -90971.8121 0.0000 -4465.9393 -4449.8931 369451.9076 -4465.9393 -4449.8931 PRESSURE: 1161 -4581.04 -43.6634 -72.2976 -43.6634 -4661.03 92.2548 -72.2976 92.2548 -4203.67 GPRESSURE: 1161 -4551.65 -41.5815 -69.8594 -51.0185 -4622.61 91.204 -51.7228 88.8792 -4173.96 ENERGY: 1161 3075.2567 4047.3508 5695.0080 12.4827 -107684.6804 3877.9659 0.0000 0.0000 0.0000 -90976.6162 0.0000 -90976.6162 -90976.6162 0.0000 -4481.9146 -4449.4031 369451.9076 -4481.9146 -4449.4031 PRESSURE: 1162 -4640.09 -48.8717 -68.6158 -48.8717 -4710.26 90.7278 -68.6158 90.7278 -4269.27 GPRESSURE: 1162 -4551.99 -45.5423 -60.1875 -56.8695 -4616.59 88.3037 -40.0771 85.7501 -4178.34 ENERGY: 1162 3114.4684 4063.9333 5694.5107 12.9429 -107733.8756 3894.9937 0.0000 0.0000 0.0000 -90953.0266 0.0000 -90953.0266 -90953.0266 0.0000 -4539.8726 -4448.9736 369451.9076 -4539.8726 -4448.9736 LINE MINIMIZER BRACKET: DX 0.000617752 0.0012355 DU -4.8041 23.5897 DUDX -16983.3 990.35 37330.3 PRESSURE: 1163 -4579 -43.4205 -72.4987 -43.4205 -4659.45 92.3629 -72.4987 92.3629 -4201.33 GPRESSURE: 1163 -4551.66 -41.4 -70.342 -50.7398 -4622.9 91.3744 -52.3103 89.0565 -4173.77 ENERGY: 1163 3074.0539 4046.8222 5695.0474 12.4681 -107682.2603 3877.2380 0.0000 0.0000 0.0000 -90976.6307 0.0000 -90976.6307 -90976.6307 0.0000 -4479.9252 -4449.4408 369451.9076 -4479.9252 -4449.4408 LINE MINIMIZER BRACKET: DX 0.000555976 6.17752e-05 DU -4.81856 0.0144634 DUDX -16983.3 -811.476 990.35 PRESSURE: 1164 -4579.78 -43.5114 -72.4196 -43.5114 -4660.07 92.3062 -72.4196 92.3062 -4202.24 GPRESSURE: 1164 -4551.65 -41.4666 -70.1531 -50.8442 -4622.8 91.2931 -52.0822 88.9728 -4173.85 ENERGY: 1164 3074.5121 4047.0239 5695.0320 12.4737 -107683.2070 3877.5191 0.0000 0.0000 0.0000 -90976.6463 0.0000 -90976.6463 -90976.6463 0.0000 -4480.6952 -4449.4343 369451.9076 -4480.6952 -4449.4343 LINE MINIMIZER BRACKET: DX 2.39713e-05 3.78038e-05 DU -0.0155689 0.0300323 DUDX -811.476 -112.099 990.35 PRESSURE: 1165 -4579.91 -43.5218 -72.4092 -43.5218 -4660.14 92.3045 -72.4092 92.3045 -4202.38 GPRESSURE: 1165 -4551.66 -41.4735 -70.1254 -50.8579 -4622.76 91.2875 -52.0475 88.9669 -4173.86 ENERGY: 1165 3074.5854 4047.0561 5695.0296 12.4746 -107683.3497 3877.5636 0.0000 0.0000 0.0000 -90976.6405 0.0000 -90976.6405 -90976.6405 0.0000 -4480.8110 -4449.4268 369451.9076 -4480.8110 -4449.4268 LINE MINIMIZER BRACKET: DX 2.39713e-05 3.78038e-06 DU -0.0155689 0.0057507 DUDX -811.476 -112.099 -1.8087 PRESSURE: 1166 -4579.78 -43.5114 -72.4196 -43.5114 -4660.07 92.3062 -72.4196 92.3062 -4202.24 GPRESSURE: 1166 -4551.65 -41.4666 -70.1531 -50.8442 -4622.8 91.2931 -52.0822 88.9728 -4173.85 ENERGY: 1166 3074.5121 4047.0239 5695.0320 12.4737 -107683.2070 3877.5191 0.0000 0.0000 0.0000 -90976.6463 0.0000 -90976.6463 -90976.6463 0.0000 -4480.6952 -4449.4343 369451.9076 -4480.6952 -4449.4343 LINE MINIMIZER REDUCING GRADIENT FROM 37722.9 TO 37.7229 PRESSURE: 1167 -4559.01 -46.655 -75.7691 -46.655 -4642.11 99.2038 -75.7691 99.2038 -4169.87 GPRESSURE: 1167 -4545.59 -46.0472 -78.2502 -54.8076 -4620.02 96.8944 -62.2075 91.8985 -4161.01 ENERGY: 1167 3071.1684 4040.5246 5694.2636 12.3475 -107694.1189 3883.8321 0.0000 0.0000 0.0000 -90991.9826 0.0000 -90991.9826 -90991.9826 0.0000 -4456.9962 -4442.2076 369451.9076 -4456.9962 -4442.2076 PRESSURE: 1168 -4547.48 -49.8638 -79.2004 -49.8638 -4633.06 105.99 -79.2004 105.99 -4147.44 GPRESSURE: 1168 -4539.61 -50.684 -86.2883 -58.8338 -4617.1 102.41 -72.2788 94.7395 -4149.08 ENERGY: 1168 3077.1822 4037.2497 5693.6131 12.2507 -107705.3622 3891.3405 0.0000 0.0000 0.0000 -90993.7258 0.0000 -90993.7258 -90993.7258 0.0000 -4442.6594 -4435.2637 369451.9076 -4442.6594 -4435.2637 PRESSURE: 1169 -4551.92 -55.8386 -86.6081 -55.8386 -4641.63 119.537 -86.6081 119.537 -4132.63 GPRESSURE: 1169 -4527.68 -59.4867 -102.473 -66.3999 -4610.79 113.52 -92.5813 100.487 -4128.12 ENERGY: 1169 3117.2417 4040.3805 5692.6680 12.1430 -107729.0000 3910.1496 0.0000 0.0000 0.0000 -90956.4172 0.0000 -90956.4172 -90956.4172 0.0000 -4442.0585 -4422.1948 369451.9076 -4442.0585 -4422.1948 LINE MINIMIZER BRACKET: DX 0.000587481 0.00117496 DU -1.74323 37.3087 DUDX -14547.9 8660.89 55370.5 PRESSURE: 1170 -4550.62 -48.714 -77.9487 -48.714 -4635.4 103.539 -77.9487 103.539 -4154.6 GPRESSURE: 1170 -4541.76 -49.0035 -83.3361 -57.3835 -4618.21 100.428 -68.5699 93.7536 -4153.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 3073.8506 4038.0925 5693.8416 12.2834 -107701.1034 3888.4016 0.0000 0.0000 0.0000 -90994.6337 0.0000 -90994.6337 -90994.6337 0.0000 -4446.8729 -4437.7861 369451.9076 -4446.8729 -4437.7861 LINE MINIMIZER BRACKET: DX 0.000368698 0.000218784 DU -2.65114 0.907909 DUDX -14547.9 10.8054 8660.89 LINE MINIMIZER REDUCING GRADIENT FROM 40427.9 TO 40.4279 PRESSURE: 1171 -4539.5 -48.4798 -71.6853 -48.4798 -4622.82 92.7874 -71.6853 92.7874 -4145.02 GPRESSURE: 1171 -4541.13 -47.0891 -82.7669 -53.3063 -4614.28 97.0803 -72.0744 87.9078 -4154.46 ENERGY: 1171 3067.3563 4029.7142 5693.0440 12.2291 -107709.8001 3896.0527 0.0000 0.0000 0.0000 -91011.4038 0.0000 -91011.4038 -91011.4038 0.0000 -4435.7827 -4436.6235 369451.9076 -4435.7827 -4436.6235 PRESSURE: 1172 -4538.21 -48.2641 -65.4638 -48.2641 -4619.71 82.1851 -65.4638 82.1851 -4145.61 GPRESSURE: 1172 -4540.64 -45.2415 -82.1134 -49.3352 -4610.01 93.7984 -75.499 82.1549 -4155.88 ENERGY: 1172 3068.8283 4024.4354 5692.4133 12.2394 -107718.7813 3904.9946 0.0000 0.0000 0.0000 -91015.8703 0.0000 -91015.8703 -91015.8703 0.0000 -4434.5113 -4435.5088 369451.9076 -4434.5113 -4435.5088 PRESSURE: 1173 -4564.29 -46.9232 -53.1472 -46.9232 -4642.54 60.7773 -53.1472 60.7773 -4176.02 GPRESSURE: 1173 -4539.24 -40.7534 -80.5387 -40.6925 -4601.16 86.7981 -82.0019 70.2259 -4158.37 ENERGY: 1173 3095.6827 4023.2804 5691.6676 12.4530 -107737.3342 3926.9768 0.0000 0.0000 0.0000 -90987.2736 0.0000 -90987.2736 -90987.2736 0.0000 -4460.9525 -4432.9260 369451.9076 -4460.9525 -4432.9260 LINE MINIMIZER BRACKET: DX 0.00056204 0.00112408 DU -4.46641 28.5966 DUDX -18642.9 3245.63 47591.6 PRESSURE: 1174 -4537.77 -48.3526 -66.373 -48.3526 -4619.55 83.7217 -66.373 83.7217 -4144.9 GPRESSURE: 1174 -4540.68 -45.5669 -82.2225 -49.9641 -4610.62 94.2816 -75.0198 82.9923 -4155.66 ENERGY: 1174 3068.1217 4025.0076 5692.4943 12.2339 -107717.4479 3903.6160 0.0000 0.0000 0.0000 -91015.9744 0.0000 -91015.9744 -91015.9744 0.0000 -4434.0746 -4435.6554 369451.9076 -4434.0746 -4435.6554 LINE MINIMIZER BRACKET: DX 0.000480549 8.14916e-05 DU -4.57051 0.104102 DUDX -18642.9 63.5345 3245.63 PRESSURE: 1175 -4537.64 -48.3575 -66.8834 -48.3575 -4619.58 84.6303 -66.8834 84.6303 -4144.6 GPRESSURE: 1175 -4540.75 -45.708 -82.259 -50.2871 -4611.01 94.5654 -74.7104 83.4885 -4155.55 ENERGY: 1175 3067.7834 4025.3758 5692.5437 12.2313 -107716.6902 3902.8163 0.0000 0.0000 0.0000 -91015.9397 0.0000 -91015.9397 -91015.9397 0.0000 -4433.9404 -4435.7696 369451.9076 -4433.9404 -4435.7696 LINE MINIMIZER BRACKET: DX 4.80549e-05 8.14916e-05 DU -0.0346718 0.104102 DUDX -1811.4 63.5345 3245.63 PRESSURE: 1176 -4537.77 -48.3437 -66.4321 -48.3437 -4619.55 83.8136 -66.4321 83.8136 -4144.87 GPRESSURE: 1176 -4540.7 -45.5716 -82.2336 -49.9872 -4610.66 94.3104 -74.9973 83.0426 -4155.66 ENERGY: 1176 3068.0853 4025.0434 5692.4992 12.2336 -107717.3771 3903.5356 0.0000 0.0000 0.0000 -91015.9801 0.0000 -91015.9801 -91015.9801 0.0000 -4434.0633 -4435.6726 369451.9076 -4434.0633 -4435.6726 LINE MINIMIZER BRACKET: DX 4.32494e-05 4.80549e-06 DU -0.040359 0.00568719 DUDX -1811.4 -123.879 63.5345 PRESSURE: 1177 -4537.77 -48.3456 -66.4278 -48.3456 -4619.54 83.8046 -66.4278 83.8046 -4144.88 GPRESSURE: 1177 -4540.7 -45.5722 -82.2339 -49.986 -4610.65 94.3077 -75.0007 83.0378 -4155.66 ENERGY: 1177 3068.0889 4025.0398 5692.4987 12.2337 -107717.3841 3903.5437 0.0000 0.0000 0.0000 -91015.9794 0.0000 -91015.9794 -91015.9794 0.0000 -4434.0643 -4435.6706 369451.9076 -4434.0643 -4435.6706 LINE MINIMIZER BRACKET: DX 4.32494e-05 4.80549e-07 DU -0.040359 0.00061949 DUDX -1811.4 -123.879 -105.188 PRESSURE: 1178 -4537.77 -48.3437 -66.4321 -48.3437 -4619.55 83.8136 -66.4321 83.8136 -4144.87 GPRESSURE: 1178 -4540.7 -45.5716 -82.2336 -49.9872 -4610.66 94.3103 -74.9973 83.0426 -4155.66 ENERGY: 1178 3068.0853 4025.0434 5692.4992 12.2336 -107717.3771 3903.5356 0.0000 0.0000 0.0000 -91015.9800 0.0000 -91015.9800 -91015.9800 0.0000 -4434.0633 -4435.6726 369451.9076 -4434.0633 -4435.6726 LINE MINIMIZER REDUCING GRADIENT FROM 37061 TO 37.061 PRESSURE: 1179 -4556.6 -48.3025 -63.6014 -48.3025 -4630.08 77.9263 -63.6014 77.9263 -4164.8 GPRESSURE: 1179 -4541.85 -44.0735 -74.4037 -47.6755 -4603.85 90.3234 -70.5591 80.1642 -4152.99 ENERGY: 1179 3069.7736 4020.9186 5691.9733 12.3337 -107737.2460 3910.9553 0.0000 0.0000 0.0000 -91031.2916 0.0000 -91031.2916 -91031.2916 0.0000 -4450.4928 -4432.8961 369451.9076 -4450.4928 -4432.8961 PRESSURE: 1180 -4584.42 -48.2851 -60.9896 -48.2851 -4649.71 72.0651 -60.9896 72.0651 -4194.03 GPRESSURE: 1180 -4543.1 -42.5987 -66.4548 -45.337 -4596.92 86.2829 -65.9749 77.2069 -4150.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 3079.2135 4020.5318 5691.6122 12.5003 -107757.3266 3919.5802 0.0000 0.0000 0.0000 -91033.8885 0.0000 -91033.8885 -91033.8885 0.0000 -4476.0521 -4430.1555 369451.9076 -4476.0521 -4430.1555 PRESSURE: 1181 -4667.83 -48.5198 -56.7319 -48.5198 -4716.11 60.3274 -56.7319 60.3274 -4281.25 GPRESSURE: 1181 -4546.74 -39.8372 -50.4685 -40.6415 -4582.57 77.888 -56.6797 71.0109 -4146.41 ENERGY: 1181 3121.6015 4031.0186 5691.3839 13.0329 -107798.7619 3940.6489 0.0000 0.0000 0.0000 -91001.0761 0.0000 -91001.0761 -91001.0761 0.0000 -4555.0647 -4425.2405 369451.9076 -4555.0647 -4425.2405 LINE MINIMIZER BRACKET: DX 0.00058281 0.00116562 DU -2.59685 32.8124 DUDX -15494.3 6240.73 50424.9 PRESSURE: 1182 -4575.39 -48.2714 -61.7342 -48.2714 -4643 73.7482 -61.7342 73.7482 -4184.64 GPRESSURE: 1182 -4542.74 -43.0141 -68.7931 -46.0035 -4598.91 87.4482 -67.3314 78.0518 -4151.27 ENERGY: 1182 3075.6561 4020.2577 5691.7005 12.4448 -107751.4666 3916.9368 0.0000 0.0000 0.0000 -91034.4707 0.0000 -91034.4707 -91034.4707 0.0000 -4467.6758 -4430.9744 369451.9076 -4467.6758 -4430.9744 LINE MINIMIZER BRACKET: DX 0.000412793 0.000170017 DU -3.17903 0.582184 DUDX -15494.3 -120.444 6240.73 PRESSURE: 1183 -4576.24 -48.2807 -61.6592 -48.2807 -4643.6 73.5726 -61.6592 73.5726 -4185.55 GPRESSURE: 1183 -4542.76 -42.9801 -68.5597 -45.9459 -4598.67 87.324 -67.1968 77.9601 -4151.2 ENERGY: 1183 3075.9820 4020.2707 5691.6911 12.4501 -107752.0372 3917.1964 0.0000 0.0000 0.0000 -91034.4469 0.0000 -91034.4469 -91034.4469 0.0000 -4468.4633 -4430.8769 369451.9076 -4468.4633 -4430.8769 LINE MINIMIZER BRACKET: DX 0.000412793 1.70017e-05 DU -3.17903 0.0237899 DUDX -15494.3 -120.444 514.985 PRESSURE: 1184 -4575.47 -48.2707 -61.7216 -48.2707 -4643.04 73.7337 -61.7216 73.7337 -4184.73 GPRESSURE: 1184 -4542.74 -43.0087 -68.7648 -45.9959 -4598.87 87.4387 -67.3126 78.0456 -4151.27 ENERGY: 1184 3075.6884 4020.2588 5691.6996 12.4454 -107751.5189 3916.9627 0.0000 0.0000 0.0000 -91034.4640 0.0000 -91034.4640 -91034.4640 0.0000 -4467.7492 -4430.9597 369451.9076 -4467.7492 -4430.9597 LINE MINIMIZER BRACKET: DX 0.000412793 1.70017e-06 DU -3.17903 0.00665508 DUDX -15494.3 -120.444 -56.9568 PRESSURE: 1185 -4575.39 -48.2714 -61.7342 -48.2714 -4643 73.7482 -61.7342 73.7482 -4184.64 GPRESSURE: 1185 -4542.74 -43.0141 -68.7931 -46.0034 -4598.91 87.4482 -67.3314 78.0518 -4151.27 ENERGY: 1185 3075.6561 4020.2577 5691.7005 12.4448 -107751.4666 3916.9368 0.0000 0.0000 0.0000 -91034.4707 0.0000 -91034.4707 -91034.4707 0.0000 -4467.6758 -4430.9744 369451.9076 -4467.6758 -4430.9744 LINE MINIMIZER REDUCING GRADIENT FROM 28939.5 TO 28.9395 PRESSURE: 1186 -4582.93 -52.9085 -71.4043 -52.9085 -4652.44 86.2568 -71.4043 86.2568 -4170.55 GPRESSURE: 1186 -4539.27 -47.773 -71.3837 -49.5866 -4598 95.392 -70.0998 87.7859 -4129.39 ENERGY: 1186 3082.1538 4018.5375 5691.1599 12.3768 -107774.2927 3922.6596 0.0000 0.0000 0.0000 -91047.4051 0.0000 -91047.4051 -91047.4051 0.0000 -4468.6389 -4422.2217 369451.9076 -4468.6389 -4422.2217 PRESSURE: 1187 -4597.67 -57.4781 -81.1845 -57.4781 -4668.9 98.726 -81.1845 98.726 -4164.48 GPRESSURE: 1187 -4536.16 -52.4303 -73.9421 -53.0275 -4596.88 103.166 -72.8338 97.3617 -4108.35 ENERGY: 1187 3097.0331 4019.3660 5690.7185 12.3322 -107797.3874 3929.3135 0.0000 0.0000 0.0000 -91048.6241 0.0000 -91048.6241 -91048.6241 0.0000 -4477.0174 -4413.7952 369451.9076 -4477.0174 -4413.7952 PRESSURE: 1188 -4648.31 -66.7844 -100.595 -66.7844 -4723.36 123.877 -100.595 123.877 -4176.07 GPRESSURE: 1188 -4530.52 -61.7974 -78.4227 -59.8554 -4594.46 118.583 -77.6728 116.342 -4068.39 ENERGY: 1188 3151.9722 4028.6738 5690.1353 12.3125 -107844.3862 3945.5452 0.0000 0.0000 0.0000 -91015.7473 0.0000 -91015.7473 -91015.7473 0.0000 -4515.9116 -4397.7897 369451.9076 -4515.9116 -4397.7897 LINE MINIMIZER BRACKET: DX 0.000650062 0.00130012 DU -1.21899 32.8767 DUDX -10873.6 7233.38 43682.3 PRESSURE: 1189 -4590.98 -55.6558 -77.3345 -55.6558 -4661.49 93.7787 -77.3345 93.7787 -4165.94 GPRESSURE: 1189 -4537.37 -50.5754 -72.9773 -51.6645 -4597.31 100.095 -71.8026 93.5791 -4116.62 ENERGY: 1189 3090.1218 4018.7319 5690.8819 12.3471 -107788.1817 3926.5581 0.0000 0.0000 0.0000 -91049.5410 0.0000 -91049.5410 -91049.5410 0.0000 -4472.8011 -4417.1011 369451.9076 -4472.8011 -4417.1011 LINE MINIMIZER BRACKET: DX 0.000391946 0.000258116 DU -2.13591 0.916916 DUDX -10873.6 37.2183 7233.38 PRESSURE: 1190 -4590.03 -55.3786 -76.7266 -55.3786 -4660.45 92.9956 -76.7266 92.9956 -4166.27 GPRESSURE: 1190 -4537.53 -50.2933 -72.8042 -51.457 -4597.37 99.5973 -71.6197 92.9701 -4117.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 3089.1879 4018.6708 5690.9080 12.3497 -107786.7752 3926.1528 0.0000 0.0000 0.0000 -91049.5060 0.0000 -91049.5060 -91049.5060 0.0000 -4472.2498 -4417.5946 369451.9076 -4472.2498 -4417.5946 LINE MINIMIZER BRACKET: DX 3.91946e-05 0.000258116 DU -0.0350015 0.916916 DUDX -1054.67 37.2183 7233.38 PRESSURE: 1191 -4590.87 -55.6239 -77.2741 -55.6239 -4661.39 93.6932 -77.2741 93.6932 -4165.97 GPRESSURE: 1191 -4537.38 -50.5433 -72.9601 -51.6393 -4597.33 100.038 -71.7845 93.5108 -4116.75 ENERGY: 1191 3090.0270 4018.7254 5690.8845 12.3474 -107788.0435 3926.5174 0.0000 0.0000 0.0000 -91049.5418 0.0000 -91049.5418 -91049.5418 0.0000 -4472.7472 -4417.1530 369451.9076 -4472.7472 -4417.1530 LINE MINIMIZER BRACKET: DX 3.52751e-05 3.91946e-06 DU -0.0358381 0.000836613 DUDX -1054.67 -72.1344 37.2183 PRESSURE: 1192 -4590.88 -55.6292 -77.2814 -55.6292 -4661.41 93.7018 -77.2814 93.7018 -4165.97 GPRESSURE: 1192 -4537.37 -50.5489 -72.9619 -51.6438 -4597.33 100.043 -71.7863 93.5171 -4116.74 ENERGY: 1192 3090.0390 4018.7262 5690.8841 12.3474 -107788.0603 3926.5225 0.0000 0.0000 0.0000 -91049.5411 0.0000 -91049.5411 -91049.5411 0.0000 -4472.7533 -4417.1457 369451.9076 -4472.7533 -4417.1457 LINE MINIMIZER BRACKET: DX 3.52751e-05 4.94996e-07 DU -0.0358381 0.000719649 DUDX -1054.67 -72.1344 -58.3451 PRESSURE: 1193 -4590.87 -55.6239 -77.2741 -55.6239 -4661.39 93.6932 -77.2741 93.6932 -4165.97 GPRESSURE: 1193 -4537.38 -50.5433 -72.9601 -51.6393 -4597.33 100.038 -71.7845 93.5108 -4116.75 ENERGY: 1193 3090.0270 4018.7254 5690.8845 12.3474 -107788.0434 3926.5174 0.0000 0.0000 0.0000 -91049.5418 0.0000 -91049.5418 -91049.5418 0.0000 -4472.7472 -4417.1530 369451.9076 -4472.7472 -4417.1530 LINE MINIMIZER REDUCING GRADIENT FROM 37804.2 TO 37.8042 PRESSURE: 1194 -4583.08 -57.3461 -76.4139 -57.3461 -4653.85 92.8405 -76.4139 92.8405 -4165.02 GPRESSURE: 1194 -4536.95 -53.7171 -72.9788 -52.1914 -4597.85 98.6787 -71.331 92.339 -4121.71 ENERGY: 1194 3089.6631 4017.9898 5690.3039 12.3107 -107809.8951 3934.0272 0.0000 0.0000 0.0000 -91065.6005 0.0000 -91065.6005 -91065.6005 0.0000 -4467.3163 -4418.8347 369451.9076 -4467.3163 -4418.8347 PRESSURE: 1195 -4584.33 -58.9 -75.66 -58.9 -4655.29 91.783 -75.66 91.783 -4173.29 GPRESSURE: 1195 -4536.78 -56.8025 -72.9145 -52.6331 -4598.2 97.0786 -70.8322 90.9147 -4126.91 ENERGY: 1195 3096.1117 4019.7061 5689.8398 12.3227 -107832.1338 3942.7365 0.0000 0.0000 0.0000 -91071.4171 0.0000 -91071.4171 -91071.4171 0.0000 -4470.9684 -4420.6312 369451.9076 -4470.9684 -4420.6312 PRESSURE: 1196 -4613.31 -61.5304 -74.8115 -61.5304 -4684.75 89.957 -74.8115 89.957 -4216.34 GPRESSURE: 1196 -4536.6 -62.7172 -72.8185 -53.1644 -4598.13 94.05 -69.9044 88.1622 -4136.78 ENERGY: 1196 3129.5288 4030.5295 5689.2633 12.4919 -107877.2409 3963.9448 0.0000 0.0000 0.0000 -91051.4827 0.0000 -91051.4827 -91051.4827 0.0000 -4504.8006 -4423.8378 369451.9076 -4504.8006 -4423.8378 LINE MINIMIZER BRACKET: DX 0.000560076 0.00112015 DU -5.8166 19.9344 DUDX -19401.6 -912.906 36561.2 PRESSURE: 1197 -4585.65 -59.1784 -75.5255 -59.1784 -4656.66 91.5924 -75.5255 91.5924 -4176.01 GPRESSURE: 1197 -4536.77 -57.3987 -72.8939 -52.6953 -4598.26 96.7793 -70.7254 90.6437 -4127.94 ENERGY: 1197 3098.2198 4020.3443 5689.7610 12.3309 -107836.6179 3944.6263 0.0000 0.0000 0.0000 -91071.3357 0.0000 -91071.3357 -91071.3357 0.0000 -4472.7746 -4420.9930 369451.9076 -4472.7746 -4420.9930 LINE MINIMIZER BRACKET: DX 0.000560076 0.000112015 DU -5.8166 0.0814185 DUDX -19401.6 -912.906 2800.38 PRESSURE: 1198 -4584.67 -58.9779 -75.6144 -58.9779 -4655.62 91.7272 -75.6144 91.7272 -4174.01 GPRESSURE: 1198 -4536.79 -56.9679 -72.9031 -52.6522 -4598.2 96.9915 -70.7957 90.8364 -4127.19 ENERGY: 1198 3096.6711 4019.8739 5689.8174 12.3247 -107833.3769 3943.2575 0.0000 0.0000 0.0000 -91071.4323 0.0000 -91071.4323 -91071.4323 0.0000 -4471.4311 -4420.7269 369451.9076 -4471.4311 -4420.7269 LINE MINIMIZER BRACKET: DX 3.11812e-05 8.08339e-05 DU -0.0151923 0.0966108 DUDX -912.906 119.985 2800.38 PRESSURE: 1199 -4584.64 -58.973 -75.6164 -58.973 -4655.6 91.7353 -75.6164 91.7353 -4173.94 GPRESSURE: 1199 -4536.79 -56.9536 -72.9021 -52.6527 -4598.21 97.0027 -70.797 90.8469 -4127.17 ENERGY: 1199 3096.6142 4019.8567 5689.8196 12.3245 -107833.2582 3943.2052 0.0000 0.0000 0.0000 -91071.4378 0.0000 -91071.4378 -91071.4378 0.0000 -4471.3895 -4420.7234 369451.9076 -4471.3895 -4420.7234 LINE MINIMIZER BRACKET: DX 2.80631e-05 3.11812e-06 DU -0.0207366 0.00554425 DUDX -912.906 16.6002 119.985 LINE MINIMIZER REDUCING GRADIENT FROM 41037.2 TO 41.0372 PRESSURE: 1200 -4559.97 -52.0326 -72.7387 -52.0326 -4622.43 85.6055 -72.7387 85.6055 -4163.65 GPRESSURE: 1200 -4529.45 -50.4569 -73.342 -45.2579 -4584.2 92.7715 -74.3878 84.9243 -4127.35 TIMING: 1200 CPU: 13.7285, 0.0109462/step Wall: 13.7285, 0.0109463/step, 0.00851376 hours remaining, 3755.773438 MB of memory 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 3086.8029 4021.2722 5689.3539 12.4275 -107849.5794 3952.6082 0.0000 0.0000 0.0000 -91087.1147 0.0000 -91087.1147 -91087.1147 0.0000 -4448.6806 -4413.6683 369451.9076 -4448.6806 -4413.6683 PRESSURE: 1201 -4545.21 -45.3179 -70.0318 -45.3179 -4599.68 79.3303 -70.0318 79.3303 -4163.35 GPRESSURE: 1201 -4522.2 -44.1293 -73.7779 -38.0125 -4570.31 88.3742 -78.0127 78.8449 -4127.5 ENERGY: 1201 3085.3096 4025.7205 5689.0357 12.5817 -107866.3058 3963.3810 0.0000 0.0000 0.0000 -91090.2773 0.0000 -91090.2773 -91090.2773 0.0000 -4436.0834 -4406.6686 369451.9076 -4436.0834 -4406.6686 PRESSURE: 1202 -4545.73 -32.3029 -64.9615 -32.3029 -4584.21 66.6685 -64.9615 66.6685 -4192.81 GPRESSURE: 1202 -4508.1 -31.6197 -74.429 -23.5831 -4541.64 79.3464 -85.1654 66.458 -4127.71 ENERGY: 1202 3107.6196 4043.7166 5688.8426 13.0428 -107900.8587 3989.2723 0.0000 0.0000 0.0000 -91058.3647 0.0000 -91058.3647 -91058.3647 0.0000 -4440.9149 -4392.4839 369451.9076 -4440.9149 -4392.4839 LINE MINIMIZER BRACKET: DX 0.000535265 0.00107053 DU -3.16261 31.9126 DUDX -17659.9 5917.5 53994.6 PRESSURE: 1203 -4547.91 -46.971 -70.6582 -46.971 -4604.42 80.9308 -70.6582 80.9308 -4162.52 GPRESSURE: 1203 -4523.94 -45.689 -73.6388 -39.8075 -4573.8 89.5075 -77.0658 80.3977 -4127.5 ENERGY: 1203 3084.8993 4024.3231 5689.1014 12.5383 -107862.0785 3960.5543 0.0000 0.0000 0.0000 -91090.6621 0.0000 -91090.6621 -91090.6621 0.0000 -4438.2843 -4408.4147 369451.9076 -4438.2843 -4408.4147 LINE MINIMIZER BRACKET: DX 0.000401347 0.000133918 DU -3.54733 0.384721 DUDX -17659.9 -5.509 5917.5 LINE MINIMIZER REDUCING GRADIENT FROM 31776.9 TO 31.7769 PRESSURE: 1204 -4531.14 -42.6333 -74.6831 -42.6333 -4581.94 82.0261 -74.6831 82.0261 -4118.52 GPRESSURE: 1204 -4520.08 -40.0038 -71.7098 -33.7704 -4565.37 89.4254 -76.7555 77.8132 -4097.97 ENERGY: 1204 3077.3093 4027.1899 5688.5898 12.5509 -107877.9622 3968.3689 0.0000 0.0000 0.0000 -91103.9533 0.0000 -91103.9533 -91103.9533 0.0000 -4410.5334 -4394.4726 369451.9076 -4410.5334 -4394.4726 PRESSURE: 1205 -4522.04 -38.2386 -78.8217 -38.2386 -4567.4 82.975 -78.8217 82.975 -4082.83 GPRESSURE: 1205 -4516.28 -34.2703 -69.6526 -27.6996 -4556.85 89.2277 -76.3775 75.1255 -4068.86 ENERGY: 1205 3078.0947 4032.5472 5688.2264 12.5882 -107894.0636 3977.2410 0.0000 0.0000 0.0000 -91105.3662 0.0000 -91105.3662 -91105.3662 0.0000 -4390.7583 -4380.6626 369451.9076 -4390.7583 -4380.6626 PRESSURE: 1206 -4527.27 -29.3381 -87.9368 -29.3381 -4561.71 84.2885 -87.9368 84.2885 -4036.57 GPRESSURE: 1206 -4509.28 -22.7252 -65.6738 -15.4407 -4539.12 88.2736 -75.8596 69.225 -4012 ENERGY: 1206 3104.8689 4050.7467 5687.9484 12.7364 -107927.0927 3998.3140 0.0000 0.0000 0.0000 -91072.4782 0.0000 -91072.4782 -91072.4782 0.0000 -4375.1833 -4353.4674 369451.9076 -4375.1833 -4353.4674 LINE MINIMIZER BRACKET: DX 0.000602741 0.00120548 DU -1.4129 32.888 DUDX -12183.1 7479.57 47174.9 PRESSURE: 1207 -4524.54 -39.9668 -77.1436 -39.9668 -4572 82.656 -77.1436 82.656 -4095.41 GPRESSURE: 1207 -4517.66 -36.5054 -70.3631 -30.0669 -4560.09 89.344 -76.4382 76.1862 -4079.86 ENERGY: 1207 3076.8079 4030.2139 5688.3472 12.5711 -107887.8780 3973.7365 0.0000 0.0000 0.0000 -91106.2014 0.0000 -91106.2014 -91106.2014 0.0000 -4397.3168 -4385.8722 369451.9076 -4397.3168 -4385.8722 LINE MINIMIZER BRACKET: DX 0.000373284 0.000229458 DU -2.24807 0.835166 DUDX -12183.1 -16.3725 7479.57 LINE MINIMIZER REDUCING GRADIENT FROM 34583 TO 34.583 PRESSURE: 1208 -4519.58 -39.6648 -82.5449 -39.6648 -4564.95 83.3193 -82.5449 83.3193 -4093.92 GPRESSURE: 1208 -4513.95 -39.5588 -71.5694 -30.7266 -4557.47 88.7931 -75.0901 73.6915 -4086.29 ENERGY: 1208 3075.3705 4033.6178 5687.7274 12.5811 -107912.6544 3982.5829 0.0000 0.0000 0.0000 -91120.7746 0.0000 -91120.7746 -91120.7746 0.0000 -4392.8160 -4385.9039 369451.9076 -4392.8160 -4385.9039 PRESSURE: 1209 -4522.84 -39.0962 -87.8524 -39.0962 -4566.23 83.7167 -87.8524 83.7167 -4100.98 GPRESSURE: 1209 -4510.34 -42.4004 -72.666 -31.1922 -4554.77 88.1195 -73.6383 71.1147 -4092.96 ENERGY: 1209 3080.6135 4039.5625 5687.2700 12.6510 -107937.6975 3992.5514 0.0000 0.0000 0.0000 -91125.0492 0.0000 -91125.0492 -91125.0492 0.0000 -4396.6853 -4386.0227 369451.9076 -4396.6853 -4386.0227 PRESSURE: 1210 -4554.43 -37.3276 -98.2272 -37.3276 -4593.3 83.8253 -98.2272 83.8253 -4140.98 GPRESSURE: 1210 -4503.84 -47.5817 -74.5486 -31.6841 -4548.58 86.4507 -70.4299 65.7296 -4107.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 3111.1966 4059.0752 5686.8357 12.9724 -107988.7602 4016.0286 0.0000 0.0000 0.0000 -91102.6517 0.0000 -91102.6517 -91102.6517 0.0000 -4429.5699 -4386.5363 369451.9076 -4429.5699 -4386.5363 LINE MINIMIZER BRACKET: DX 0.00056948 0.00113896 DU -4.2746 22.3974 DUDX -16539.8 1561.73 38132.5 PRESSURE: 1211 -4522.15 -39.1742 -87.3223 -39.1742 -4565.75 83.6919 -87.3223 83.6919 -4099.92 GPRESSURE: 1211 -4510.7 -42.1375 -72.5584 -31.1644 -4555.06 88.1962 -73.7862 71.3809 -4092.31 ENERGY: 1211 3079.7885 4038.8537 5687.3085 12.6413 -107935.1953 3991.5029 0.0000 0.0000 0.0000 -91125.1005 0.0000 -91125.1005 -91125.1005 0.0000 -4395.9376 -4386.0213 369451.9076 -4395.9376 -4386.0213 LINE MINIMIZER BRACKET: DX 0.000512532 5.6948e-05 DU -4.32589 0.0512952 DUDX -16539.8 -252.354 1561.73 PRESSURE: 1212 -4522.22 -39.167 -87.3859 -39.167 -4565.8 83.6952 -87.3859 83.6952 -4100.02 GPRESSURE: 1212 -4510.66 -42.1684 -72.5754 -31.1685 -4555.03 88.1883 -73.7754 71.3532 -4092.37 ENERGY: 1212 3079.8755 4038.9300 5687.3042 12.6423 -107935.4681 3991.6170 0.0000 0.0000 0.0000 -91125.0990 0.0000 -91125.0990 -91125.0990 0.0000 -4396.0143 -4386.0210 369451.9076 -4396.0143 -4386.0210 LINE MINIMIZER BRACKET: DX 0.000512532 6.23154e-06 DU -4.32589 0.00144192 DUDX -16539.8 -252.354 -53.9809 PRESSURE: 1213 -4522.15 -39.1742 -87.3223 -39.1742 -4565.75 83.6919 -87.3223 83.6919 -4099.92 GPRESSURE: 1213 -4510.7 -42.1375 -72.5584 -31.1644 -4555.06 88.1962 -73.7862 71.3809 -4092.31 ENERGY: 1213 3079.7885 4038.8537 5687.3085 12.6413 -107935.1953 3991.5029 0.0000 0.0000 0.0000 -91125.1005 0.0000 -91125.1005 -91125.1005 0.0000 -4395.9376 -4386.0213 369451.9076 -4395.9376 -4386.0213 LINE MINIMIZER REDUCING GRADIENT FROM 35624 TO 35.624 PRESSURE: 1214 -4517.98 -38.6187 -84.0456 -38.6187 -4563.42 86.6647 -84.0456 86.6647 -4103.01 GPRESSURE: 1214 -4502.08 -44.2826 -74.5019 -33.1368 -4550.38 92.1785 -73.5664 75.5021 -4098.73 ENERGY: 1214 3080.4547 4041.7665 5686.7018 12.7195 -107962.2757 4001.5652 0.0000 0.0000 0.0000 -91139.0680 0.0000 -91139.0680 -91139.0680 0.0000 -4394.8027 -4383.7317 369451.9076 -4394.8027 -4383.7317 PRESSURE: 1215 -4522.52 -37.9967 -80.9017 -37.9967 -4570.09 89.2168 -80.9017 89.2168 -4114.98 GPRESSURE: 1215 -4493.73 -46.251 -76.4474 -34.9438 -4545.93 95.9718 -73.3373 79.457 -4105.39 ENERGY: 1215 3088.9935 4047.6405 5686.2281 12.8560 -107989.7636 4012.7852 0.0000 0.0000 0.0000 -91141.2604 0.0000 -91141.2604 -91141.2604 0.0000 -4402.5308 -4381.6812 369451.9076 -4402.5308 -4381.6812 PRESSURE: 1216 -4557.25 -36.7508 -74.9518 -36.7508 -4609.37 93.1521 -74.9518 93.1521 -4165.67 GPRESSURE: 1216 -4477.2 -49.8121 -80.2018 -38.1585 -4536.71 102.988 -72.7369 86.8373 -4119.45 ENERGY: 1216 3129.7395 4068.3176 5685.6782 13.3044 -108045.6590 4038.8856 0.0000 0.0000 0.0000 -91109.7337 0.0000 -91109.7337 -91109.7337 0.0000 -4444.0951 -4377.7878 369451.9076 -4444.0951 -4377.7878 LINE MINIMIZER BRACKET: DX 0.000558609 0.00111722 DU -2.19234 31.5267 DUDX -14404.8 6891.34 49943.5 PRESSURE: 1217 -4520.15 -38.2226 -81.883 -38.2226 -4567.09 88.4483 -81.883 88.4483 -4110.17 GPRESSURE: 1217 -4496.39 -45.6614 -75.8253 -34.409 -4547.42 94.7851 -73.4046 78.2147 -4103.2 ENERGY: 1217 3085.4189 4045.4471 5686.3646 12.8062 -107980.9880 4009.0825 0.0000 0.0000 0.0000 -91141.8688 0.0000 -91141.8688 -91141.8688 0.0000 -4399.1362 -4382.3400 369451.9076 -4399.1362 -4382.3400 LINE MINIMIZER BRACKET: DX 0.000380652 0.000177957 DU -2.80076 0.608426 DUDX -14404.8 94.6269 6891.34 PRESSURE: 1218 -4519.77 -38.2496 -82.1137 -38.2496 -4566.53 88.2695 -82.1137 88.2695 -4109.25 GPRESSURE: 1218 -4496.98 -45.5144 -75.709 -34.2736 -4547.71 94.5197 -73.4385 77.9388 -4102.74 ENERGY: 1218 3084.7580 4045.0170 5686.3955 12.7963 -107979.1083 4008.3062 0.0000 0.0000 0.0000 -91141.8353 0.0000 -91141.8353 -91141.8353 0.0000 -4398.5181 -4382.4749 369451.9076 -4398.5181 -4382.4749 LINE MINIMIZER BRACKET: DX 3.80652e-05 0.000177957 DU -0.0335507 0.608426 DUDX -1357.05 94.6269 6891.34 PRESSURE: 1219 -4520.13 -38.2211 -81.904 -38.2211 -4567.05 88.427 -81.904 88.427 -4110.09 GPRESSURE: 1219 -4496.47 -45.6424 -75.811 -34.3912 -4547.47 94.7547 -73.4061 78.1836 -4103.17 ENERGY: 1219 3085.3511 4045.4034 5686.3676 12.8052 -107980.8165 4009.0046 0.0000 0.0000 0.0000 -91141.8844 0.0000 -91141.8844 -91141.8844 0.0000 -4399.0898 -4382.3709 369451.9076 -4399.0898 -4382.3709 LINE MINIMIZER BRACKET: DX 3.42586e-05 3.80652e-06 DU -0.0491684 0.0156176 DUDX -1357.05 -50.5911 94.6269 PRESSURE: 1220 -4520.13 -38.221 -81.9028 -38.221 -4567.05 88.4292 -81.9028 88.4292 -4110.09 GPRESSURE: 1220 -4496.46 -45.6441 -75.8132 -34.3925 -4547.46 94.758 -73.4067 78.1868 -4103.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 3085.3579 4045.4078 5686.3673 12.8053 -107980.8328 4009.0124 0.0000 0.0000 0.0000 -91141.8821 0.0000 -91141.8821 -91141.8821 0.0000 -4399.0935 -4382.3671 369451.9076 -4399.0935 -4382.3671 LINE MINIMIZER BRACKET: DX 3.42586e-05 3.80652e-07 DU -0.0491684 0.00235583 DUDX -1357.05 -50.5911 -36.0767 PRESSURE: 1221 -4520.13 -38.2211 -81.904 -38.2211 -4567.05 88.427 -81.904 88.427 -4110.09 GPRESSURE: 1221 -4496.47 -45.6424 -75.811 -34.3912 -4547.47 94.7547 -73.4061 78.1836 -4103.17 ENERGY: 1221 3085.3511 4045.4034 5686.3676 12.8052 -107980.8165 4009.0046 0.0000 0.0000 0.0000 -91141.8844 0.0000 -91141.8844 -91141.8844 0.0000 -4399.0898 -4382.3709 369451.9076 -4399.0898 -4382.3709 LINE MINIMIZER REDUCING GRADIENT FROM 31049.6 TO 31.0496 PRESSURE: 1222 -4510.86 -37.3978 -70.0777 -37.3978 -4559.69 87.9235 -70.0777 87.9235 -4080.01 GPRESSURE: 1222 -4494.71 -42.553 -68.335 -33.9823 -4545.71 93.4046 -65.4565 78.8255 -4078.07 ENERGY: 1222 3081.3199 4045.2282 5685.8879 12.8824 -107998.3027 4017.7080 0.0000 0.0000 0.0000 -91155.2763 0.0000 -91155.2763 -91155.2763 0.0000 -4383.5196 -4372.8310 369451.9076 -4383.5196 -4372.8310 PRESSURE: 1223 -4509.25 -36.5719 -58.4599 -36.5719 -4559.83 87.1217 -58.4599 87.1217 -4057.3 GPRESSURE: 1223 -4493.13 -39.4589 -60.7918 -33.5799 -4543.8 91.9454 -57.4474 79.3631 -4052.96 ENERGY: 1223 3083.9782 4047.6135 5685.4960 12.9849 -108015.9645 4027.4316 0.0000 0.0000 0.0000 -91158.4603 0.0000 -91158.4603 -91158.4603 0.0000 -4375.4622 -4363.2946 369451.9076 -4375.4622 -4363.2946 PRESSURE: 1224 -4529.14 -34.8526 -36.3797 -34.8526 -4582.83 84.5267 -36.3797 84.5267 -4034.49 GPRESSURE: 1224 -4490.56 -33.1802 -46.0373 -32.7069 -4539.68 88.5854 -41.7237 80.0127 -4003.15 ENERGY: 1224 3109.4089 4060.0843 5684.9742 13.2655 -108052.1894 4050.0846 0.0000 0.0000 0.0000 -91134.3718 0.0000 -91134.3718 -91134.3718 0.0000 -4382.1502 -4344.4635 369451.9076 -4382.1502 -4344.4635 LINE MINIMIZER BRACKET: DX 0.000590603 0.00118121 DU -3.18396 24.0885 DUDX -13956.4 3189.5 37791.7 PRESSURE: 1225 -4508.98 -36.6812 -60.5844 -36.6812 -4559.26 87.3057 -60.5844 87.3057 -4060.9 GPRESSURE: 1225 -4493.42 -39.9922 -62.18 -33.6071 -4544.19 92.2375 -58.9223 79.2869 -4057.56 ENERGY: 1225 3082.9780 4046.9762 5685.5622 12.9640 -108012.6560 4025.5457 0.0000 0.0000 0.0000 -91158.6299 0.0000 -91158.6299 -91158.6299 0.0000 -4376.3795 -4365.0543 369451.9076 -4376.3795 -4365.0543 LINE MINIMIZER BRACKET: DX 0.000480836 0.000109768 DU -3.35357 0.169617 DUDX -13956.4 -3.56855 3189.5 LINE MINIMIZER REDUCING GRADIENT FROM 37363.9 TO 37.3639 PRESSURE: 1226 -4492.46 -35.1749 -62.3242 -35.1749 -4540.97 89.3586 -62.3242 89.3586 -4055.03 GPRESSURE: 1226 -4486.18 -38.3461 -63.9414 -33.0232 -4531.85 91.4481 -60.4052 81.6463 -4053.9 ENERGY: 1226 3078.4168 4043.2755 5685.1295 13.0389 -108028.3292 4035.3330 0.0000 0.0000 0.0000 -91173.1355 0.0000 -91173.1355 -91173.1355 0.0000 -4362.8200 -4357.3089 369451.9076 -4362.8200 -4357.3089 PRESSURE: 1227 -4484.71 -33.5101 -64.4573 -33.5101 -4531.73 91.171 -64.4573 91.171 -4058.41 GPRESSURE: 1227 -4479.06 -36.5237 -65.8972 -32.2734 -4519.37 90.5293 -62.0307 83.8585 -4050.42 ENERGY: 1227 3080.7586 4042.3882 5684.8227 13.1618 -108044.3388 4046.3592 0.0000 0.0000 0.0000 -91176.8484 0.0000 -91176.8484 -91176.8484 0.0000 -4358.2843 -4349.6193 369451.9076 -4358.2843 -4349.6193 PRESSURE: 1228 -4495.03 -30.2348 -69.5463 -30.2348 -4539.72 94.4924 -69.5463 94.4924 -4093.05 GPRESSURE: 1228 -4464.7 -32.8052 -69.9538 -30.7364 -4493.35 88.5849 -65.3381 88.1712 -4044.07 ENERGY: 1228 3106.2713 4049.0533 5684.5819 13.5534 -108077.1939 4072.3250 0.0000 0.0000 0.0000 -91151.4090 0.0000 -91151.4090 -91151.4090 0.0000 -4375.9348 -4334.0420 369451.9076 -4375.9348 -4334.0420 LINE MINIMIZER BRACKET: DX 0.000532112 0.00106422 DU -3.7129 25.4394 DUDX -17093.3 3269.79 44527.4 PRESSURE: 1229 -4485.34 -33.7709 -64.115 -33.7709 -4532.63 90.8992 -64.115 90.8992 -4057.21 GPRESSURE: 1229 -4480.17 -36.8108 -65.5972 -32.3917 -4521.4 90.6903 -61.7875 83.517 -4050.92 ENERGY: 1229 3079.9216 4042.3411 5684.8633 13.1389 -108041.7495 4044.5151 0.0000 0.0000 0.0000 -91176.9695 0.0000 -91176.9695 -91176.9695 0.0000 -4358.3914 -4350.8299 369451.9076 -4358.3914 -4350.8299 LINE MINIMIZER BRACKET: DX 0.000447218 8.48941e-05 DU -3.83401 0.121115 DUDX -17093.3 12.7643 3269.79 LINE MINIMIZER REDUCING GRADIENT FROM 33093.3 TO 33.0933 PRESSURE: 1230 -4482 -31.8803 -68.9857 -31.8803 -4525.57 93.9782 -68.9857 93.9782 -4052.88 GPRESSURE: 1230 -4475.59 -35.0066 -70.3321 -30.5901 -4508.64 92.8419 -67.0772 88.0932 -4049.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 3082.2609 4037.1750 5684.3199 13.0489 -108060.6631 4054.1220 0.0000 0.0000 0.0000 -91189.7363 0.0000 -91189.7363 -91189.7363 0.0000 -4353.4839 -4344.5801 369451.9076 -4353.4839 -4344.5801 PRESSURE: 1231 -4486.69 -29.7586 -73.9381 -29.7586 -4526.91 97.1032 -73.9381 97.1032 -4057.45 GPRESSURE: 1231 -4471.05 -33.0329 -74.9651 -28.6316 -4495.83 95.0988 -72.2253 92.7768 -4048.62 ENERGY: 1231 3092.3457 4034.7535 5683.9157 12.9979 -108079.9597 4064.8668 0.0000 0.0000 0.0000 -91191.0801 0.0000 -91191.0801 -91191.0801 0.0000 -4357.0145 -4338.5017 369451.9076 -4357.0145 -4338.5017 PRESSURE: 1232 -4520.48 -25.4748 -84.4534 -25.4748 -4554.75 103.092 -84.4534 103.092 -4091.79 GPRESSURE: 1232 -4462.37 -29.1525 -84.2378 -24.813 -4470.05 99.4515 -82.4462 102.003 -4046.88 ENERGY: 1232 3135.8921 4038.1125 5683.5143 13.0124 -108119.4856 4089.9602 0.0000 0.0000 0.0000 -91158.9941 0.0000 -91158.9941 -91158.9941 0.0000 -4389.0065 -4326.4349 369451.9076 -4389.0065 -4326.4349 LINE MINIMIZER BRACKET: DX 0.000561883 0.00112377 DU -1.34386 32.086 DUDX -12626.8 7924.75 49485.6 PRESSURE: 1233 -4483.94 -30.5282 -72.0344 -30.5282 -4525.39 95.8999 -72.0344 95.8999 -4054.76 GPRESSURE: 1233 -4472.79 -33.7359 -73.206 -29.328 -4500.75 94.2225 -70.2749 90.9688 -4049.02 ENERGY: 1233 3087.5548 4035.3594 5684.0546 13.0129 -108072.5370 4060.6025 0.0000 0.0000 0.0000 -91191.9528 0.0000 -91191.9528 -91191.9528 0.0000 -4354.6985 -4340.8534 369451.9076 -4354.6985 -4340.8534 LINE MINIMIZER BRACKET: DX 0.000346073 0.000215809 DU -2.21652 0.872654 DUDX -12626.8 17.4177 7924.75 LINE MINIMIZER REDUCING GRADIENT FROM 27791.8 TO 27.7918 PRESSURE: 1234 -4491.8 -31.6686 -65.076 -31.6686 -4533.16 92.8953 -65.076 92.8953 -4050.25 GPRESSURE: 1234 -4475.83 -33.032 -70.4256 -29.9342 -4502.24 89.185 -67.3258 86.7629 -4037 ENERGY: 1234 3090.8888 4032.0406 5683.5297 12.9634 -108093.2380 4069.2011 0.0000 0.0000 0.0000 -91204.6143 0.0000 -91204.6143 -91204.6143 0.0000 -4358.4005 -4338.3578 369451.9076 -4358.4005 -4338.3578 PRESSURE: 1235 -4506.33 -32.836 -58.2062 -32.836 -4547.83 89.5959 -58.2062 89.5959 -4052.64 GPRESSURE: 1235 -4478.87 -32.4089 -67.5944 -30.6236 -4503.61 83.9882 -64.3286 82.4022 -4025.16 ENERGY: 1235 3099.6891 4030.6795 5683.1184 12.9434 -108114.2207 4078.7718 0.0000 0.0000 0.0000 -91209.0185 0.0000 -91209.0185 -91209.0185 0.0000 -4368.9337 -4335.8798 369451.9076 -4368.9337 -4335.8798 PRESSURE: 1236 -4555.74 -34.7587 -44.9661 -34.7587 -4598.19 82.609 -44.9661 82.609 -4077.53 GPRESSURE: 1236 -4485.35 -30.9217 -61.9694 -31.7904 -4506.22 73.6232 -58.3851 73.7125 -4001.32 ENERGY: 1236 3133.7634 4033.8411 5682.6330 12.9906 -108157.1351 4100.9753 0.0000 0.0000 0.0000 -91192.9317 0.0000 -91192.9317 -91192.9317 0.0000 -4410.4861 -4330.9646 369451.9076 -4410.4861 -4330.9646 LINE MINIMIZER BRACKET: DX 0.000605065 0.00121013 DU -4.40422 16.0868 DUDX -14126.4 -395.866 27396.6 PRESSURE: 1237 -4510.16 -33.0677 -56.8931 -33.0677 -4551.68 88.9059 -56.8931 88.9059 -4053.89 GPRESSURE: 1237 -4479.6 -32.2924 -67.0687 -30.7678 -4503.96 82.9356 -63.7715 81.5192 -4022.75 ENERGY: 1237 3102.1062 4030.6424 5683.0497 12.9429 -108118.5034 4080.8056 0.0000 0.0000 0.0000 -91208.9566 0.0000 -91208.9566 -91208.9566 0.0000 -4371.9124 -4335.4384 369451.9076 -4371.9124 -4335.4384 LINE MINIMIZER BRACKET: DX 0.000605065 0.000121013 DU -4.40422 0.061931 DUDX -14126.4 -395.866 2361.08 PRESSURE: 1238 -4507.14 -32.8748 -57.9179 -32.8748 -4548.63 89.4478 -57.9179 89.4478 -4052.9 GPRESSURE: 1238 -4479.03 -32.3724 -67.4791 -30.6426 -4503.67 83.76 -64.2068 82.2114 -4024.64 ENERGY: 1238 3100.1975 4030.6647 5683.1031 12.9432 -108115.1520 4079.2119 0.0000 0.0000 0.0000 -91209.0316 0.0000 -91209.0316 -91209.0316 0.0000 -4369.5583 -4335.7816 369451.9076 -4369.5583 -4335.7816 LINE MINIMIZER BRACKET: DX 2.63899e-05 9.46231e-05 DU -0.01311 0.075041 DUDX -395.866 205.062 2361.08 PRESSURE: 1239 -4507.02 -32.8772 -57.9662 -32.8772 -4548.52 89.465 -57.9662 89.465 -4052.87 GPRESSURE: 1239 -4479 -32.3858 -67.5017 -30.648 -4503.67 83.7881 -64.2309 82.2356 -4024.73 ENERGY: 1239 3100.1226 4030.6666 5683.1053 12.9432 -108115.0201 4079.1475 0.0000 0.0000 0.0000 -91209.0349 0.0000 -91209.0349 -91209.0349 0.0000 -4369.4707 -4335.8004 369451.9076 -4369.4707 -4335.8004 LINE MINIMIZER BRACKET: DX 2.25347e-05 3.85526e-06 DU -0.0164247 0.00331471 DUDX -395.866 117.291 205.062 PRESSURE: 1240 -4506.95 -32.8768 -57.9928 -32.8768 -4548.45 89.4778 -57.9928 89.4778 -4052.86 GPRESSURE: 1240 -4478.99 -32.3915 -67.5141 -30.6492 -4503.67 83.8079 -64.2431 82.2518 -4024.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 3100.0789 4030.6678 5683.1066 12.9432 -108114.9451 4079.1098 0.0000 0.0000 0.0000 -91209.0387 0.0000 -91209.0387 -91209.0387 0.0000 -4369.4217 -4335.8133 369451.9076 -4369.4217 -4335.8133 LINE MINIMIZER BRACKET: DX 2.02812e-05 2.25347e-06 DU -0.0202189 0.00379421 DUDX -395.866 65.9727 117.291 PRESSURE: 1241 -4506.89 -32.8718 -58.0141 -32.8718 -4548.39 89.489 -58.0141 89.489 -4052.84 GPRESSURE: 1241 -4478.98 -32.3921 -67.5221 -30.6454 -4503.66 83.8256 -64.2518 82.266 -4024.82 ENERGY: 1241 3100.0397 4030.6689 5683.1078 12.9432 -108114.8762 4079.0760 0.0000 0.0000 0.0000 -91209.0406 0.0000 -91209.0406 -91209.0406 0.0000 -4369.3762 -4335.8233 369451.9076 -4369.3762 -4335.8233 LINE MINIMIZER BRACKET: DX 1.82531e-05 2.02812e-06 DU -0.0221286 0.00190969 DUDX -395.866 19.8382 65.9727 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 40319 TO 40.319 PRESSURE: 1242 -4316.3 -36.6375 -134.566 -36.6375 -4348.29 134.825 -134.566 134.825 -4242.87 GPRESSURE: 1242 -4398.78 -55.528 -144.403 -42.6744 -4452.38 133.802 -128.255 125.467 -4255.19 ENERGY: 1242 3356.5495 4104.6634 5685.0178 14.6443 -108089.9420 4072.4751 0.0000 0.0000 0.0000 -90856.5920 0.0000 -90856.5920 -90856.5920 0.0000 -4302.4860 -4368.7824 369451.9076 -4302.4860 -4368.7824 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 352.449 DUDX -40319 -40319 212072 PRESSURE: 1243 -4468.84 -34.7713 -70.9131 -34.7713 -4509.43 97.0321 -70.9131 97.0321 -4069.39 GPRESSURE: 1243 -4462.2 -37.0124 -80.5946 -33.4561 -4492.09 92.2998 -75.2898 89.6873 -4052.33 ENERGY: 1243 3086.5235 4028.5891 5683.0777 13.0939 -108110.8571 4077.4123 0.0000 0.0000 0.0000 -91222.1606 0.0000 -91222.1606 -91222.1606 0.0000 -4349.2184 -4335.5413 369451.9076 -4349.2184 -4335.5413 LINE MINIMIZER BRACKET: DX 0.000653445 0.00344255 DU -13.1199 365.569 DUDX -40319 90.1209 212072 PRESSURE: 1244 -4472.51 -34.5985 -69.6455 -34.5985 -4513.2 96.2859 -69.6455 96.2859 -4067.48 GPRESSURE: 1244 -4463.81 -36.5619 -79.3116 -33.1846 -4493.18 91.4638 -74.2102 88.958 -4049.4 ENERGY: 1244 3086.9422 4028.5597 5683.0750 13.0770 -108111.2473 4077.5683 0.0000 0.0000 0.0000 -91222.0251 0.0000 -91222.0251 -91222.0251 0.0000 -4351.0604 -4335.4629 369451.9076 -4351.0604 -4335.4629 LINE MINIMIZER BRACKET: DX 6.53445e-05 0.00344255 DU -0.135505 365.569 DUDX -3948.53 90.1209 212072 PRESSURE: 1245 -4469.2 -34.7536 -70.7912 -34.7536 -4509.8 96.9552 -70.7912 96.9552 -4069.19 GPRESSURE: 1245 -4462.36 -36.9668 -80.4712 -33.4286 -4492.19 92.214 -75.187 89.612 -4052.03 ENERGY: 1245 3086.5561 4028.5838 5683.0774 13.0922 -108110.8904 4077.4278 0.0000 0.0000 0.0000 -91222.1532 0.0000 -91222.1532 -91222.1532 0.0000 -4349.3951 -4335.5266 369451.9076 -4349.3951 -4335.5266 LINE MINIMIZER BRACKET: DX 6.53445e-06 0.00344255 DU -0.00736098 365.569 DUDX -313.726 90.1209 212072 PRESSURE: 1246 -4468.87 -34.7696 -70.9003 -34.7696 -4509.46 97.0246 -70.9003 97.0246 -4069.37 GPRESSURE: 1246 -4462.22 -37.0079 -80.5817 -33.4535 -4492.1 92.2914 -75.2789 89.68 -4052.3 ENERGY: 1246 3086.5267 4028.5885 5683.0777 13.0938 -108110.8610 4077.4139 0.0000 0.0000 0.0000 -91222.1605 0.0000 -91222.1605 -91222.1605 0.0000 -4349.2368 -4335.5405 369451.9076 -4349.2368 -4335.5405 LINE MINIMIZER BRACKET: DX 6.53445e-07 0.00344255 DU -4.54905e-05 365.569 DUDX 49.7366 90.1209 212072 PRESSURE: 1247 -4468.84 -34.7713 -70.9131 -34.7713 -4509.43 97.0321 -70.9131 97.0321 -4069.39 GPRESSURE: 1247 -4462.2 -37.0124 -80.5946 -33.4561 -4492.09 92.2998 -75.2898 89.6873 -4052.33 ENERGY: 1247 3086.5235 4028.5891 5683.0777 13.0939 -108110.8571 4077.4123 0.0000 0.0000 0.0000 -91222.1606 0.0000 -91222.1606 -91222.1606 0.0000 -4349.2184 -4335.5413 369451.9076 -4349.2184 -4335.5413 LINE MINIMIZER REDUCING GRADIENT FROM 28898.1 TO 28.8981 PRESSURE: 1248 -4459.95 -34.8565 -67.1797 -34.8565 -4498.13 93.8812 -67.1797 93.8812 -4043.09 GPRESSURE: 1248 -4465.51 -37.1982 -74.1944 -32.648 -4497.02 92.4395 -68.1222 88.002 -4043 ENERGY: 1248 3080.3298 4027.9124 5682.8452 13.0648 -108114.1968 4074.6982 0.0000 0.0000 0.0000 -91235.3464 0.0000 -91235.3464 -91235.3464 0.0000 -4333.7207 -4335.1787 369451.9076 -4333.7207 -4335.1787 PRESSURE: 1249 -4452.47 -34.8115 -63.491 -34.8115 -4488.18 90.7919 -63.491 90.7919 -4018.37 GPRESSURE: 1249 -4469.17 -37.3073 -67.8201 -31.7746 -4502.22 92.5946 -60.9616 86.3463 -4034.19 ENERGY: 1249 3078.6240 4029.4562 5682.6898 13.0686 -108117.5953 4072.1812 0.0000 0.0000 0.0000 -91241.5755 0.0000 -91241.5755 -91241.5755 0.0000 -4319.6709 -4335.1939 369451.9076 -4319.6709 -4335.1939 PRESSURE: 1250 -4441.37 -34.4338 -56.0464 -34.4338 -4472 84.4827 -56.0464 84.4827 -3973.47 GPRESSURE: 1250 -4477.15 -37.3986 -54.9336 -29.9397 -4513.09 92.6324 -46.4776 82.7979 -4017.96 TIMING: 1250 CPU: 14.2868, 0.0111649/step Wall: 14.2868, 0.0111649/step, 0.00852874 hours remaining, 3767.773438 MB of memory 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 3088.6032 4039.2527 5682.6134 13.1745 -108124.2809 4067.7345 0.0000 0.0000 0.0000 -91232.9025 0.0000 -91232.9025 -91232.9025 0.0000 -4295.6128 -4336.0666 369451.9076 -4295.6128 -4336.0666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 LINE MINIMIZER BRACKET: DX 0.000576793 0.00115359 DU -6.22914 8.67296 DUDX -16742.2 -4597.94 19656.3 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 0.010 seconds, 3767.773 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, 3767.773 MB of memory in use PRESSURE: 1251 -4449.93 -34.7765 -62.0831 -34.7765 -4484.71 89.5891 -62.0831 89.5891 -4009.4 GPRESSURE: 1251 -4470.57 -37.3451 -65.3886 -31.4444 -4504.22 92.6107 -58.2281 85.6763 -4030.99 ENERGY: 1251 3079.1476 4030.6257 5682.6512 13.0787 -108118.8631 4071.2774 0.0000 0.0000 0.0000 -91242.0825 0.0000 -91242.0825 -91242.0825 0.0000 -4314.6791 -4335.2606 369451.9076 -4314.6791 -4335.2606 LINE MINIMIZER BRACKET: DX 0.000218885 0.0009347 DU -0.507045 9.18001 DUDX -4597.94 7.56505 19656.3 LINE MINIMIZER REDUCING GRADIENT FROM 42325.5 TO 42.3255 PRESSURE: 1252 -4453.51 -35.198 -67.2746 -35.198 -4492.02 89.2861 -67.2746 89.2861 -4017.95 GPRESSURE: 1252 -4470.29 -39.0409 -67.0628 -31.7548 -4510.89 93.5187 -60.3152 85.4016 -4040.59 ENERGY: 1252 3079.0789 4033.0970 5682.3688 13.1042 -108133.2731 4068.8332 0.0000 0.0000 0.0000 -91256.7909 0.0000 -91256.7909 -91256.7909 0.0000 -4321.1625 -4340.5889 369451.9076 -4321.1625 -4340.5889 PRESSURE: 1253 -4458.29 -35.5531 -72.5042 -35.5531 -4500.67 88.9455 -72.5042 88.9455 -4027.91 GPRESSURE: 1253 -4469.98 -40.707 -68.7138 -32.0454 -4517.59 94.4056 -62.3685 85.1041 -4050.24 ENERGY: 1253 3081.9250 4037.0481 5682.1375 13.1492 -108147.7072 4066.7110 0.0000 0.0000 0.0000 -91266.7364 0.0000 -91266.7364 -91266.7364 0.0000 -4328.9540 -4345.9354 369451.9076 -4328.9540 -4345.9354 PRESSURE: 1254 -4471.69 -36.0121 -83.1147 -36.0121 -4521.64 88.1949 -83.1147 88.1949 -4052.1 GPRESSURE: 1254 -4469.5 -43.9165 -71.9898 -32.5128 -4530.81 96.1478 -66.3952 84.4611 -4069.76 ENERGY: 1254 3096.3693 4049.4001 5681.8303 13.2968 -108176.6521 4063.4245 0.0000 0.0000 0.0000 -91272.3310 0.0000 -91272.3310 -91272.3310 0.0000 -4348.4751 -4356.6922 369451.9076 -4348.4751 -4356.6922 PRESSURE: 1255 -4512.97 -36.1832 -104.839 -36.1832 -4578.28 86.3124 -104.839 86.3124 -4117.74 GPRESSURE: 1255 -4468.33 -50.019 -78.3292 -33.2044 -4556.33 99.3856 -74.0423 82.9468 -4109.93 ENERGY: 1255 3160.3550 4091.9635 5681.8517 13.8199 -108234.5419 4060.6341 0.0000 0.0000 0.0000 -91225.9177 0.0000 -91225.9177 -91225.9177 0.0000 -4402.9968 -4378.1992 369451.9076 -4402.9968 -4378.1992 LINE MINIMIZER BRACKET: DX 0.000807777 0.00161555 DU -5.59468 46.4133 DUDX -18681.8 4994.76 52480.7 PRESSURE: 1256 -4468.48 -35.9245 -80.8441 -35.9245 -4516.84 88.3701 -80.8441 88.3701 -4046.6 GPRESSURE: 1256 -4469.61 -43.2404 -71.2767 -32.4079 -4528.06 95.7967 -65.5292 84.6091 -4065.69 ENERGY: 1256 3092.3763 4046.3204 5681.8774 13.2595 -108170.6027 4064.0078 0.0000 0.0000 0.0000 -91272.7613 0.0000 -91272.7613 -91272.7613 0.0000 -4343.9742 -4354.4546 369451.9076 -4343.9742 -4354.4546 LINE MINIMIZER BRACKET: DX 0.000638549 0.000169228 DU -6.02498 0.430298 DUDX -18681.8 31.4629 4994.76 LINE MINIMIZER REDUCING GRADIENT FROM 48971.2 TO 48.9712 PRESSURE: 1257 -4488.89 -42.7386 -85.2384 -42.7386 -4537.88 82.0781 -85.2384 82.0781 -4091.35 GPRESSURE: 1257 -4479.73 -46.8715 -70.8607 -35.6426 -4540.19 90.2868 -66.0924 77.895 -4091.37 ENERGY: 1257 3092.2258 4054.0040 5681.4787 13.2370 -108197.0147 4059.9715 0.0000 0.0000 0.0000 -91296.0978 0.0000 -91296.0978 -91296.0978 0.0000 -4372.7070 -4370.4295 369451.9076 -4372.7070 -4370.4295 PRESSURE: 1258 -4516 -49.0125 -89.4983 -49.0125 -4565.7 75.5655 -89.4983 75.5655 -4144.43 GPRESSURE: 1258 -4489.77 -49.9475 -70.0862 -38.3787 -4552.08 84.6198 -66.285 70.9652 -4118.35 ENERGY: 1258 3111.2502 4067.8075 5681.2422 13.2750 -108223.4839 4057.7411 0.0000 0.0000 0.0000 -91292.1678 0.0000 -91292.1678 -91292.1678 0.0000 -4408.7082 -4386.7350 369451.9076 -4408.7082 -4386.7350 LINE MINIMIZER BRACKET: DX 0.00075437 0.00075437 DU -23.3364 3.92998 DUDX -48971.2 -12923.1 23208.5 PRESSURE: 1259 -4497.77 -45.0697 -86.7748 -45.0697 -4546.99 79.7315 -86.7748 79.7315 -4109.25 GPRESSURE: 1259 -4483.31 -48.0639 -70.6244 -36.7092 -4544.43 88.2333 -66.2083 75.3989 -4100.78 ENERGY: 1259 3096.8017 4058.2213 5681.3758 13.2435 -108206.4111 4058.9704 0.0000 0.0000 0.0000 -91297.7983 0.0000 -91297.7983 -91297.7983 0.0000 -4384.6707 -4376.1730 369451.9076 -4384.6707 -4376.1730 LINE MINIMIZER BRACKET: DX 0.000268817 0.000485552 DU -1.70054 5.63052 DUDX -12923.1 -58.3187 23208.5 PRESSURE: 1260 -4499.47 -45.4793 -87.0645 -45.4793 -4548.72 79.328 -87.0645 79.328 -4112.63 GPRESSURE: 1260 -4483.96 -48.2675 -70.5923 -36.8903 -4545.19 87.884 -66.2401 74.9684 -4102.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 3097.8881 4059.0659 5681.3595 13.2455 -108208.1182 4058.8140 0.0000 0.0000 0.0000 -91297.7452 0.0000 -91297.7452 -91297.7452 0.0000 -4386.9397 -4377.2244 369451.9076 -4386.9397 -4377.2244 LINE MINIMIZER BRACKET: DX 0.000268817 4.85552e-05 DU -1.70054 0.0531205 DUDX -12923.1 -58.3187 2266.5 PRESSURE: 1261 -4497.94 -45.1113 -86.8038 -45.1113 -4547.16 79.6925 -86.8038 79.6925 -4109.6 GPRESSURE: 1261 -4483.37 -48.0853 -70.6217 -36.7276 -4544.5 88.1997 -66.2117 75.3571 -4100.97 ENERGY: 1261 3096.9068 4058.3047 5681.3742 13.2437 -108206.5843 4058.9545 0.0000 0.0000 0.0000 -91297.8005 0.0000 -91297.8005 -91297.8005 0.0000 -4384.8988 -4376.2807 369451.9076 -4384.8988 -4376.2807 LINE MINIMIZER BRACKET: DX 4.85552e-06 4.36997e-05 DU -0.00222933 0.0553499 DUDX -58.3187 174.184 2266.5 PRESSURE: 1262 -4497.92 -45.1065 -86.7999 -45.1065 -4547.14 79.6975 -86.7999 79.6975 -4109.56 GPRESSURE: 1262 -4483.36 -48.0833 -70.6221 -36.7259 -4544.5 88.2042 -66.2112 75.3625 -4100.95 ENERGY: 1262 3096.8923 4058.2932 5681.3744 13.2436 -108206.5628 4058.9567 0.0000 0.0000 0.0000 -91297.8027 0.0000 -91297.8027 -91297.8027 0.0000 -4384.8700 -4376.2685 369451.9076 -4384.8700 -4376.2685 LINE MINIMIZER BRACKET: DX 4.1878e-06 6.67718e-07 DU -0.00437334 0.002144 DUDX -58.3187 142.222 174.184 PRESSURE: 1263 -4497.91 -45.101 -86.797 -45.101 -4547.12 79.7008 -86.797 79.7008 -4109.53 GPRESSURE: 1263 -4483.36 -48.0796 -70.6221 -36.7224 -4544.49 88.207 -66.2106 75.366 -4100.93 ENERGY: 1263 3096.8832 4058.2860 5681.3745 13.2436 -108206.5498 4058.9580 0.0000 0.0000 0.0000 -91297.8044 0.0000 -91297.8044 -91297.8044 0.0000 -4384.8521 -4376.2611 369451.9076 -4384.8521 -4376.2611 LINE MINIMIZER BRACKET: DX 3.76902e-06 4.1878e-07 DU -0.00606254 0.00168921 DUDX -58.3187 122.166 142.222 PRESSURE: 1264 -4497.89 -45.0978 -86.7949 -45.0978 -4547.11 79.704 -86.7949 79.704 -4109.5 GPRESSURE: 1264 -4483.36 -48.078 -70.6224 -36.721 -4544.48 88.2098 -66.2105 75.3695 -4100.92 ENERGY: 1264 3096.8750 4058.2795 5681.3747 13.2436 -108206.5365 4058.9593 0.0000 0.0000 0.0000 -91297.8044 0.0000 -91297.8044 -91297.8044 0.0000 -4384.8346 -4376.2529 369451.9076 -4384.8346 -4376.2529 LINE MINIMIZER BRACKET: DX 3.76902e-07 4.1878e-07 DU -4.00325e-06 0.00168921 DUDX 104.121 122.166 142.222 PRESSURE: 1265 -4497.91 -45.101 -86.797 -45.101 -4547.12 79.7008 -86.797 79.7008 -4109.53 GPRESSURE: 1265 -4483.36 -48.0796 -70.6221 -36.7224 -4544.49 88.207 -66.2106 75.366 -4100.93 ENERGY: 1265 3096.8832 4058.2860 5681.3745 13.2436 -108206.5498 4058.9580 0.0000 0.0000 0.0000 -91297.8044 0.0000 -91297.8044 -91297.8044 0.0000 -4384.8521 -4376.2611 369451.9076 -4384.8521 -4376.2611 LINE MINIMIZER REDUCING GRADIENT FROM 46150.8 TO 46.1508 PRESSURE: 1266 -4489.76 -44.0879 -89.5569 -44.0879 -4533.15 80.7971 -89.5569 80.7971 -4086.25 GPRESSURE: 1266 -4484.65 -45.1894 -74.5713 -35.4874 -4539.49 88.996 -72.371 76.8355 -4086.96 ENERGY: 1266 3090.6892 4055.3511 5681.0630 13.0962 -108209.6179 4057.3341 0.0000 0.0000 0.0000 -91312.0844 0.0000 -91312.0844 -91312.0844 0.0000 -4369.7200 -4370.3656 369451.9076 -4369.7200 -4370.3656 PRESSURE: 1267 -4483.22 -42.9777 -92.2576 -42.9777 -4520.71 81.8659 -92.2576 81.8659 -4064.87 GPRESSURE: 1267 -4485.98 -42.2002 -78.4491 -34.1665 -4534.36 89.7354 -78.4569 78.2645 -4073.2 ENERGY: 1267 3088.2083 4053.7377 5680.8144 12.9943 -108212.7160 4056.1294 0.0000 0.0000 0.0000 -91320.8320 0.0000 -91320.8320 -91320.8320 0.0000 -4356.2661 -4364.5154 369451.9076 -4356.2661 -4364.5154 PRESSURE: 1268 -4474.65 -40.6423 -97.4399 -40.6423 -4500.71 83.93 -97.4399 83.93 -4027.98 GPRESSURE: 1268 -4488.53 -36.0758 -85.959 -31.4433 -4524 91.1033 -90.3731 81.0138 -4046.53 ENERGY: 1268 3094.3887 4054.4643 5680.5029 12.9261 -108219.0503 4054.9694 0.0000 0.0000 0.0000 -91321.7989 0.0000 -91321.7989 -91321.7989 0.0000 -4334.4504 -4353.0206 369451.9076 -4334.4504 -4353.0206 PRESSURE: 1269 -4475.5 -35.3929 -106.925 -35.3929 -4479.44 87.9017 -106.925 87.9017 -3977.06 GPRESSURE: 1269 -4493.07 -23.1284 -100.002 -25.5063 -4502 93.5234 -113.157 86.2061 -3995.87 ENERGY: 1269 3151.3882 4071.6460 5680.5963 13.3265 -108231.7278 4057.6014 0.0000 0.0000 0.0000 -91257.1694 0.0000 -91257.1694 -91257.1694 0.0000 -4310.6677 -4330.3105 369451.9076 -4310.6677 -4330.3105 LINE MINIMIZER BRACKET: DX 0.000740161 0.00148032 DU -0.966899 64.6295 DUDX -16194.6 13710.6 73452.7 PRESSURE: 1270 -4477.8 -41.7424 -95.1231 -41.7424 -4509.07 82.9626 -95.1231 82.9626 -4043.91 GPRESSURE: 1270 -4487.38 -38.906 -82.5837 -32.7186 -4528.79 90.46 -84.993 79.7369 -4058.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 3089.7238 4053.4796 5680.6148 12.9348 -108216.1643 4055.2929 0.0000 0.0000 0.0000 -91324.1183 0.0000 -91324.1183 -91324.1183 0.0000 -4343.5963 -4358.2655 369451.9076 -4343.5963 -4358.2655 LINE MINIMIZER BRACKET: DX 0.000402274 0.000337887 DU -3.28625 2.31935 DUDX -16194.6 63.9975 13710.6 PRESSURE: 1271 -4478.25 -41.8662 -94.8456 -41.8662 -4510.16 82.8437 -94.8456 82.8437 -4045.92 GPRESSURE: 1271 -4487.22 -39.2381 -82.1791 -32.8631 -4529.36 90.3774 -84.3498 79.5813 -4060.09 ENERGY: 1271 3089.3748 4053.4354 5680.6315 12.9384 -108215.8216 4055.3545 0.0000 0.0000 0.0000 -91324.0871 0.0000 -91324.0871 -91324.0871 0.0000 -4344.7778 -4358.8916 369451.9076 -4344.7778 -4358.8916 LINE MINIMIZER BRACKET: DX 4.02274e-05 0.000337887 DU -0.0312293 2.31935 DUDX -1561.34 63.9975 13710.6 PRESSURE: 1272 -4477.86 -41.7507 -95.098 -41.7507 -4509.19 82.9449 -95.098 82.9449 -4044.12 GPRESSURE: 1272 -4487.37 -38.9348 -82.546 -32.7287 -4528.85 90.4459 -84.9314 79.7157 -4058.79 ENERGY: 1272 3089.6869 4053.4745 5680.6165 12.9352 -108216.1378 4055.2989 0.0000 0.0000 0.0000 -91324.1259 0.0000 -91324.1259 -91324.1259 0.0000 -4343.7217 -4358.3361 369451.9076 -4343.7217 -4358.3361 LINE MINIMIZER BRACKET: DX 3.62046e-05 4.02274e-06 DU -0.0388078 0.00757849 DUDX -1561.34 -98.5806 63.9975 PRESSURE: 1273 -4477.85 -41.75 -95.1034 -41.75 -4509.18 82.9449 -95.1034 82.9449 -4044.09 GPRESSURE: 1273 -4487.37 -38.932 -82.5526 -32.7275 -4528.85 90.4455 -84.9404 79.7162 -4058.77 ENERGY: 1273 3089.6906 4053.4750 5680.6163 12.9351 -108216.1383 4055.2983 0.0000 0.0000 0.0000 -91324.1230 0.0000 -91324.1230 -91324.1230 0.0000 -4343.7069 -4358.3270 369451.9076 -4343.7069 -4358.3270 LINE MINIMIZER BRACKET: DX 3.62046e-05 4.02274e-07 DU -0.0388078 0.00290746 DUDX -1561.34 -98.5806 -82.3412 PRESSURE: 1274 -4477.86 -41.7507 -95.098 -41.7507 -4509.19 82.9449 -95.098 82.9449 -4044.12 GPRESSURE: 1274 -4487.37 -38.9348 -82.546 -32.7287 -4528.85 90.4459 -84.9314 79.7157 -4058.79 ENERGY: 1274 3089.6869 4053.4745 5680.6165 12.9352 -108216.1378 4055.2989 0.0000 0.0000 0.0000 -91324.1259 0.0000 -91324.1259 -91324.1259 0.0000 -4343.7217 -4358.3361 369451.9076 -4343.7217 -4358.3361 LINE MINIMIZER REDUCING GRADIENT FROM 47022.3 TO 47.0223 PRESSURE: 1275 -4475.74 -41.4937 -82.7536 -41.4937 -4515.75 75.7869 -82.7536 75.7869 -4064.37 GPRESSURE: 1275 -4497.17 -40.4467 -76.989 -35.2085 -4541.43 84.5876 -81.6347 77.222 -4085.24 ENERGY: 1275 3082.5905 4044.3362 5680.0008 12.9541 -108222.0067 4055.7939 0.0000 0.0000 0.0000 -91346.3312 0.0000 -91346.3312 -91346.3312 0.0000 -4351.9505 -4374.6142 369451.9076 -4351.9505 -4374.6142 PRESSURE: 1276 -4479.07 -41.1686 -70.4218 -41.1686 -4527.85 68.5842 -70.4218 68.5842 -4091.99 GPRESSURE: 1276 -4506.58 -42.1067 -71.3588 -37.8481 -4553.49 78.627 -78.2338 74.6479 -4112.39 ENERGY: 1276 3089.7179 4039.4502 5679.5688 13.0710 -108227.8817 4057.8053 0.0000 0.0000 0.0000 -91348.2687 0.0000 -91348.2687 -91348.2687 0.0000 -4366.3004 -4390.8195 369451.9076 -4366.3004 -4390.8195 PRESSURE: 1277 -4502.66 -39.8495 -45.5546 -39.8495 -4569.01 54.0197 -45.5546 54.0197 -4169.49 GPRESSURE: 1277 -4524.82 -45.3915 -59.6511 -43.1519 -4576.31 66.3849 -70.8834 69.2912 -4168.98 ENERGY: 1277 3146.4881 4042.4789 5679.2444 13.6000 -108239.9682 4066.3433 0.0000 0.0000 0.0000 -91291.8135 0.0000 -91291.8135 -91291.8135 0.0000 -4413.7190 -4423.3700 369451.9076 -4413.7190 -4423.3700 LINE MINIMIZER BRACKET: DX 0.000687179 0.00137436 DU -1.93745 56.4552 DUDX -17609 11739.8 70296.6 PRESSURE: 1278 -4477.03 -41.3055 -75.4093 -41.3055 -4522.25 71.5111 -75.4093 71.5111 -4079.92 GPRESSURE: 1278 -4502.8 -41.419 -73.6562 -36.7634 -4548.64 81.058 -79.6335 75.7108 -4101.32 ENERGY: 1278 3085.1358 4040.9078 5679.7210 13.0121 -108225.4720 4056.8125 0.0000 0.0000 0.0000 -91349.8829 0.0000 -91349.8829 -91349.8829 0.0000 -4359.7358 -4384.2502 369451.9076 -4359.7358 -4384.2502 LINE MINIMIZER BRACKET: DX 0.000410126 0.000277052 DU -3.55165 1.61419 DUDX -17609 -86.0501 11739.8 PRESSURE: 1279 -4477.17 -41.2997 -74.9123 -41.2997 -4522.78 71.2068 -74.9123 71.2068 -4081.08 GPRESSURE: 1279 -4503.15 -41.493 -73.4282 -36.8795 -4549.14 80.8022 -79.497 75.5929 -4102.42 ENERGY: 1279 3085.4902 4040.7309 5679.7045 13.0172 -108225.7095 4056.9008 0.0000 0.0000 0.0000 -91349.8660 0.0000 -91349.8660 -91349.8660 0.0000 -4360.3439 -4384.9041 369451.9076 -4360.3439 -4384.9041 LINE MINIMIZER BRACKET: DX 0.000410126 2.77052e-05 DU -3.55165 0.0168526 DUDX -17609 -86.0501 1096.91 PRESSURE: 1280 -4477.05 -41.3028 -75.3603 -41.3028 -4522.31 71.4811 -75.3603 71.4811 -4080.04 GPRESSURE: 1280 -4502.83 -41.4239 -73.6342 -36.7729 -4548.69 81.0331 -79.6208 75.6993 -4101.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 3085.1702 4040.8898 5679.7193 13.0126 -108225.4960 4056.8212 0.0000 0.0000 0.0000 -91349.8829 0.0000 -91349.8829 -91349.8829 0.0000 -4359.7964 -4384.3157 369451.9076 -4359.7964 -4384.3157 LINE MINIMIZER BRACKET: DX 2.77052e-06 2.49347e-05 DU -3.3846e-05 0.0168864 DUDX -86.0501 32.2645 1096.91 LINE MINIMIZER REDUCING GRADIENT FROM 38413.5 TO 38.4135 PRESSURE: 1281 -4496.05 -49.0066 -78.6414 -49.0066 -4556.89 85.4801 -78.6414 85.4801 -4091.3 GPRESSURE: 1281 -4501.24 -46.6798 -76.4114 -43.208 -4554.22 92.6987 -81.9915 91.0819 -4096.22 ENERGY: 1281 3091.8070 4032.1999 5678.9519 12.9317 -108241.7974 4057.2264 0.0000 0.0000 0.0000 -91368.6806 0.0000 -91368.6806 -91368.6806 0.0000 -4381.4145 -4383.8923 369451.9076 -4381.4145 -4383.8923 PRESSURE: 1282 -4519.96 -56.4982 -81.8744 -56.4982 -4596.62 99.1858 -81.8744 99.1858 -4107.83 GPRESSURE: 1282 -4499.9 -51.839 -78.936 -49.5587 -4559.88 104.149 -84.0824 106.242 -4091.52 ENERGY: 1282 3109.7105 4028.0214 5678.3317 12.9110 -108258.2397 4058.7207 0.0000 0.0000 0.0000 -91370.5446 0.0000 -91370.5446 -91370.5446 0.0000 -4408.1384 -4383.7674 369451.9076 -4408.1384 -4383.7674 PRESSURE: 1283 -4582.13 -70.9666 -88.5099 -70.9666 -4690.91 125.895 -88.5099 125.895 -4157.17 GPRESSURE: 1283 -4497.59 -61.9966 -83.5367 -62.1462 -4571.04 126.608 -87.7449 136.041 -4084.16 ENERGY: 1283 3179.2963 4033.2273 5677.5322 13.0492 -108291.3800 4064.9618 0.0000 0.0000 0.0000 -91323.3132 0.0000 -91323.3132 -91323.3132 0.0000 -4476.7374 -4384.2646 369451.9076 -4476.7374 -4384.2646 LINE MINIMIZER BRACKET: DX 0.000712931 0.00142586 DU -1.86402 47.2314 DUDX -14545.3 9315.09 57041.7 PRESSURE: 1284 -4510.04 -53.6378 -80.6381 -53.6378 -4580.48 93.8304 -80.6381 93.8304 -4100.75 GPRESSURE: 1284 -4500.4 -49.8773 -78.0033 -47.1283 -4557.64 99.666 -83.3219 100.313 -4093.29 ENERGY: 1284 3101.3805 4029.1154 5678.5563 12.9119 -108251.7995 4058.0079 0.0000 0.0000 0.0000 -91371.8275 0.0000 -91371.8275 -91371.8275 0.0000 -4397.0931 -4383.7754 369451.9076 -4397.0931 -4383.7754 LINE MINIMIZER BRACKET: DX 0.000434591 0.00027834 DU -3.14689 1.28288 DUDX -14545.3 0.0188944 9315.09 LINE MINIMIZER REDUCING GRADIENT FROM 35570.3 TO 35.5703 PRESSURE: 1285 -4531.73 -57.5102 -77.1374 -57.5102 -4599.96 92.5382 -77.1374 92.5382 -4116.35 GPRESSURE: 1285 -4504.23 -53.8632 -73.6956 -50.9313 -4561.45 93.194 -80.1175 95.5444 -4092.6 ENERGY: 1285 3104.1781 4021.9312 5678.0078 12.9067 -108265.7785 4059.7891 0.0000 0.0000 0.0000 -91388.9657 0.0000 -91388.9657 -91388.9657 0.0000 -4416.0141 -4386.0926 369451.9076 -4416.0141 -4386.0926 PRESSURE: 1286 -4557.42 -61.2316 -73.9083 -61.2316 -4623.8 91.1487 -73.9083 91.1487 -4136.37 GPRESSURE: 1286 -4508.41 -57.8062 -69.3833 -54.6923 -4565.48 86.6004 -76.9142 90.6145 -4092.19 ENERGY: 1286 3116.2882 4018.8022 5677.6071 12.9817 -108279.8309 4062.4302 0.0000 0.0000 0.0000 -91391.7216 0.0000 -91391.7216 -91391.7216 0.0000 -4439.1946 -4388.6913 369451.9076 -4439.1946 -4388.6913 PRESSURE: 1287 -4619.96 -67.8485 -68.4529 -67.8485 -4684.68 87.8545 -68.4529 87.8545 -4189.54 GPRESSURE: 1287 -4516.91 -65.2133 -60.937 -61.7415 -4574.29 72.8052 -70.7002 79.9973 -4092.1 ENERGY: 1287 3168.6222 4024.5934 5677.2457 13.3729 -108307.8692 4070.2781 0.0000 0.0000 0.0000 -91353.7569 0.0000 -91353.7569 -91353.7569 0.0000 -4498.0601 -4394.4351 369451.9076 -4498.0601 -4394.4351 LINE MINIMIZER BRACKET: DX 0.000683792 0.00136758 DU -2.75585 37.9647 DUDX -14494.3 6596.27 48830.6 PRESSURE: 1288 -4549.05 -60.1326 -74.9099 -60.1326 -4615.97 91.6272 -74.9099 91.6272 -4129.72 GPRESSURE: 1288 -4507.11 -56.6276 -70.7502 -53.568 -4564.25 88.6951 -77.9363 92.2012 -4092.32 ENERGY: 1288 3111.5305 4019.3410 5677.7156 12.9498 -108275.4978 4061.5187 0.0000 0.0000 0.0000 -91392.4422 0.0000 -91392.4422 -91392.4422 0.0000 -4431.5817 -4387.8927 369451.9076 -4431.5817 -4387.8927 LINE MINIMIZER BRACKET: DX 0.000471564 0.000212227 DU -3.47645 0.720596 DUDX -14494.3 48.7147 6596.27 PRESSURE: 1289 -4547.26 -59.8588 -75.128 -59.8588 -4614.27 91.7228 -75.128 91.7228 -4128.3 GPRESSURE: 1289 -4506.84 -56.3374 -71.0443 -53.2919 -4563.95 89.1482 -78.1556 92.5409 -4092.35 ENERGY: 1289 3110.5955 4019.5135 5677.7417 12.9438 -108274.5326 4061.3274 0.0000 0.0000 0.0000 -91392.4107 0.0000 -91392.4107 -91392.4107 0.0000 -4429.9423 -4387.7153 369451.9076 -4429.9423 -4387.7153 LINE MINIMIZER BRACKET: DX 4.71564e-05 0.000212227 DU -0.031474 0.720596 DUDX -1405.79 48.7147 6596.27 PRESSURE: 1290 -4548.87 -60.1048 -74.9326 -60.1048 -4615.8 91.6414 -74.9326 91.6414 -4129.57 GPRESSURE: 1290 -4507.09 -56.5982 -70.7808 -53.54 -4564.22 88.7449 -77.9593 92.2401 -4092.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 3111.4350 4019.3574 5677.7182 12.9492 -108275.4013 4061.4994 0.0000 0.0000 0.0000 -91392.4421 0.0000 -91392.4421 -91392.4421 0.0000 -4431.4169 -4387.8750 369451.9076 -4431.4169 -4387.8750 LINE MINIMIZER BRACKET: DX 4.71564e-06 0.000212227 DU -5.28718e-05 0.720596 DUDX -96.7407 48.7147 6596.27 LINE MINIMIZER REDUCING GRADIENT FROM 36755.7 TO 36.7557 PRESSURE: 1291 -4537.27 -53.0023 -71.7481 -53.0023 -4602.87 88.8576 -71.7481 88.8576 -4136.49 GPRESSURE: 1291 -4503.21 -49.4794 -70.4318 -46.4553 -4560.13 89.7988 -79.2138 90.6596 -4104.2 ENERGY: 1291 3103.6766 4013.4793 5677.0992 13.0381 -108279.8449 4063.8507 0.0000 0.0000 0.0000 -91408.7011 0.0000 -91408.7011 -91408.7011 0.0000 -4425.5407 -4389.1790 369451.9076 -4425.5407 -4389.1790 PRESSURE: 1292 -4529.49 -46.0642 -68.9149 -46.0642 -4594.19 85.6369 -68.9149 85.6369 -4147.61 GPRESSURE: 1292 -4499.38 -42.5649 -70.1296 -39.5597 -4556.32 90.5023 -80.5191 88.6998 -4116.21 ENERGY: 1292 3104.5975 4012.0698 5676.5955 13.1805 -108284.2535 4067.0184 0.0000 0.0000 0.0000 -91410.7917 0.0000 -91410.7917 -91410.7917 0.0000 -4423.7622 -4390.6354 369451.9076 -4423.7622 -4390.6354 PRESSURE: 1293 -4526.18 -32.4156 -64.5516 -32.4156 -4590.13 78.3885 -64.5516 78.3885 -4182.83 GPRESSURE: 1293 -4492.63 -29.0853 -69.8872 -26.0288 -4550.03 91.3653 -83.5106 84.1523 -4140.97 ENERGY: 1293 3132.5652 4022.7150 5675.9326 13.6274 -108293.4760 4075.7949 0.0000 0.0000 0.0000 -91372.8410 0.0000 -91372.8410 -91372.8410 0.0000 -4433.0442 -4394.5457 369451.9076 -4433.0442 -4394.5457 LINE MINIMIZER BRACKET: DX 0.000634946 0.00126989 DU -2.09057 37.9507 DUDX -14593.4 7620.16 52218 PRESSURE: 1294 -4531.75 -48.4797 -69.8644 -48.4797 -4596.73 86.8353 -69.8644 86.8353 -4143.24 GPRESSURE: 1294 -4500.7 -44.9695 -70.2288 -41.9575 -4557.61 90.3221 -80.0615 89.4471 -4112 ENERGY: 1294 3103.2886 4012.0533 5676.7583 13.1247 -108282.7096 4065.8198 0.0000 0.0000 0.0000 -91411.6649 0.0000 -91411.6649 -91411.6649 0.0000 -4423.9083 -4390.1019 369451.9076 -4423.9083 -4390.1019 LINE MINIMIZER BRACKET: DX 0.000413259 0.000221687 DU -2.96385 0.87328 DUDX -14593.4 -141.491 7620.16 PRESSURE: 1295 -4531.51 -48.2248 -69.767 -48.2248 -4596.42 86.7174 -69.767 86.7174 -4143.64 GPRESSURE: 1295 -4500.57 -44.7146 -70.2169 -41.7047 -4557.45 90.3416 -80.1059 89.374 -4112.41 ENERGY: 1295 3103.3718 4012.0304 5676.7414 13.1300 -108282.8519 4065.9352 0.0000 0.0000 0.0000 -91411.6432 0.0000 -91411.6432 -91411.6432 0.0000 -4423.8583 -4390.1413 369451.9076 -4423.8583 -4390.1413 LINE MINIMIZER BRACKET: DX 0.000413259 2.21687e-05 DU -2.96385 0.0217272 DUDX -14593.4 -141.491 634.343 PRESSURE: 1296 -4531.72 -48.4499 -69.857 -48.4499 -4596.69 86.8207 -69.857 86.8207 -4143.28 GPRESSURE: 1296 -4500.68 -44.9395 -70.2302 -41.9277 -4557.59 90.3213 -80.0685 89.4367 -4112.04 ENERGY: 1296 3103.2964 4012.0507 5676.7566 13.1252 -108282.7176 4065.8313 0.0000 0.0000 0.0000 -91411.6573 0.0000 -91411.6573 -91411.6573 0.0000 -4423.8966 -4390.0991 369451.9076 -4423.8966 -4390.0991 LINE MINIMIZER BRACKET: DX 0.000413259 2.21687e-06 DU -2.96385 0.00760744 DUDX -14593.4 -141.491 -63.8716 PRESSURE: 1297 -4531.75 -48.4797 -69.8644 -48.4797 -4596.73 86.8353 -69.8644 86.8353 -4143.24 GPRESSURE: 1297 -4500.7 -44.9695 -70.2288 -41.9575 -4557.61 90.3221 -80.0615 89.4471 -4112 ENERGY: 1297 3103.2886 4012.0533 5676.7583 13.1247 -108282.7096 4065.8198 0.0000 0.0000 0.0000 -91411.6649 0.0000 -91411.6649 -91411.6649 0.0000 -4423.9083 -4390.1019 369451.9076 -4423.9083 -4390.1019 LINE MINIMIZER REDUCING GRADIENT FROM 31290.1 TO 31.2901 PRESSURE: 1298 -4513.98 -45.933 -74.1964 -45.933 -4588.4 91.2681 -74.1964 91.2681 -4106.69 GPRESSURE: 1298 -4501.71 -46.8564 -76.5119 -46.1258 -4568.81 92.5395 -84.4627 89.639 -4097 ENERGY: 1298 3096.7405 4011.6937 5676.1876 13.0160 -108289.4479 4067.0663 0.0000 0.0000 0.0000 -91424.7438 0.0000 -91424.7438 -91424.7438 0.0000 -4403.0197 -4389.1760 369451.9076 -4403.0197 -4389.1760 PRESSURE: 1299 -4499.7 -43.3228 -78.8234 -43.3228 -4583.97 95.8796 -78.8234 95.8796 -4074.51 GPRESSURE: 1299 -4502.94 -48.7035 -82.8021 -50.2477 -4580.29 94.7289 -88.8854 89.7943 -4082.82 ENERGY: 1299 3100.2096 4015.2257 5675.7259 12.9604 -108296.2039 4069.0071 0.0000 0.0000 0.0000 -91423.0753 0.0000 -91423.0753 -91423.0753 0.0000 -4386.0605 -4388.6838 369451.9076 -4386.0605 -4388.6838 LINE MINIMIZER BRACKET: DX 0.000654173 0.000654173 DU -13.0789 1.66853 DUDX -31290.1 -8784.63 13701.5 PRESSURE: 1300 -4508.08 -44.9001 -75.9484 -44.9001 -4586.25 93.0958 -75.9484 93.0958 -4093.73 GPRESSURE: 1300 -4502.22 -47.5509 -78.9389 -47.7016 -4573.26 93.4514 -86.1703 89.7658 -4091.44 TIMING: 1300 CPU: 14.8414, 0.0110924/step Wall: 14.8414, 0.0110924/step, 0.00831928 hours remaining, 3767.773438 MB of memory 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 3096.8947 4012.6024 5675.9957 12.9881 -108292.0994 4067.7361 0.0000 0.0000 0.0000 -91425.8823 0.0000 -91425.8823 -91425.8823 0.0000 -4396.0190 -4388.9732 369451.9076 -4396.0190 -4388.9732 LINE MINIMIZER BRACKET: DX 0.000253487 0.000400686 DU -1.13855 2.80708 DUDX -8784.63 -69.0978 13701.5 PRESSURE: 1301 -4507.16 -44.7714 -76.2299 -44.7714 -4585.94 93.3619 -76.2299 93.3619 -4091.74 GPRESSURE: 1301 -4502.27 -47.6957 -79.3257 -47.9839 -4573.94 93.5711 -86.4391 89.7598 -4090.58 ENERGY: 1301 3097.0568 4012.7994 5675.9669 12.9845 -108292.5018 4067.8515 0.0000 0.0000 0.0000 -91425.8427 0.0000 -91425.8427 -91425.8427 0.0000 -4394.9486 -4388.9295 369451.9076 -4394.9486 -4388.9295 LINE MINIMIZER BRACKET: DX 0.000253487 4.00686e-05 DU -1.13855 0.0396333 DUDX -8784.63 -69.0978 1308.2 PRESSURE: 1302 -4507.99 -44.8899 -75.9761 -44.8899 -4586.22 93.1222 -75.9761 93.1222 -4093.53 GPRESSURE: 1302 -4502.23 -47.5679 -78.9771 -47.7322 -4573.32 93.4634 -86.197 89.7651 -4091.36 ENERGY: 1302 3096.9092 4012.6215 5675.9928 12.9878 -108292.1388 4067.7475 0.0000 0.0000 0.0000 -91425.8800 0.0000 -91425.8800 -91425.8800 0.0000 -4395.9104 -4388.9677 369451.9076 -4395.9104 -4388.9677 LINE MINIMIZER BRACKET: DX 0.000253487 4.00686e-06 DU -1.13855 0.00235561 DUDX -8784.63 -69.0978 68.6316 PRESSURE: 1303 -4508.07 -44.8999 -75.9504 -44.8999 -4586.25 93.0986 -75.9504 93.0986 -4093.71 GPRESSURE: 1303 -4502.22 -47.5535 -78.9417 -47.7054 -4573.26 93.4527 -86.1723 89.766 -4091.44 ENERGY: 1303 3096.8961 4012.6043 5675.9955 12.9881 -108292.1035 4067.7372 0.0000 0.0000 0.0000 -91425.8823 0.0000 -91425.8823 -91425.8823 0.0000 -4396.0084 -4388.9729 369451.9076 -4396.0084 -4388.9729 LINE MINIMIZER BRACKET: DX 0.000253487 4.00686e-07 DU -1.13855 2.67371e-05 DUDX -8784.63 -69.0978 -55.3181 PRESSURE: 1304 -4508.08 -44.9001 -75.9484 -44.9001 -4586.25 93.0958 -75.9484 93.0958 -4093.73 GPRESSURE: 1304 -4502.22 -47.5509 -78.9389 -47.7016 -4573.26 93.4514 -86.1703 89.7658 -4091.44 ENERGY: 1304 3096.8947 4012.6024 5675.9957 12.9881 -108292.0994 4067.7361 0.0000 0.0000 0.0000 -91425.8823 0.0000 -91425.8823 -91425.8823 0.0000 -4396.0190 -4388.9732 369451.9076 -4396.0190 -4388.9732 LINE MINIMIZER REDUCING GRADIENT FROM 25123.5 TO 25.1235 PRESSURE: 1305 -4507.21 -45.0501 -76.6363 -45.0501 -4581.47 94.8191 -76.6363 94.8191 -4099.36 GPRESSURE: 1305 -4501.65 -47.4751 -77.6193 -48.2875 -4570.04 93.2104 -82.8453 91.1185 -4097.04 ENERGY: 1305 3095.5838 4014.8392 5675.7605 12.9583 -108300.4780 4068.1154 0.0000 0.0000 0.0000 -91433.2208 0.0000 -91433.2208 -91433.2208 0.0000 -4396.0146 -4389.5743 369451.9076 -4396.0146 -4389.5743 PRESSURE: 1306 -4507.08 -45.1088 -77.2591 -45.1088 -4577.49 96.5248 -77.2591 96.5248 -4105.77 GPRESSURE: 1306 -4501.16 -47.3112 -76.2159 -48.7927 -4566.91 92.913 -79.4374 92.4101 -4102.71 ENERGY: 1306 3095.7668 4017.6513 5675.5534 12.9500 -108308.9123 4068.6327 0.0000 0.0000 0.0000 -91438.3581 0.0000 -91438.3581 -91438.3581 0.0000 -4396.7808 -4390.2596 369451.9076 -4396.7808 -4390.2596 PRESSURE: 1307 -4508.88 -45.1111 -78.5332 -45.1111 -4572.03 100.16 -78.5332 100.16 -4120.8 GPRESSURE: 1307 -4500.23 -46.8915 -73.3992 -49.7171 -4561.02 92.4034 -72.6105 95.0814 -4114.16 ENERGY: 1307 3100.6090 4025.0004 5675.2227 12.9988 -108325.8923 4070.0801 0.0000 0.0000 0.0000 -91441.9813 0.0000 -91441.9813 -91441.9813 0.0000 -4400.5676 -4391.8031 369451.9076 -4400.5676 -4391.8031 PRESSURE: 1308 -4520.45 -44.2877 -81.0029 -44.2877 -4570.09 107.599 -81.0029 107.599 -4159.91 GPRESSURE: 1308 -4498.34 -45.2946 -67.5357 -50.8965 -4549.8 91.0279 -58.7076 100.037 -4137.67 ENERGY: 1308 3128.1702 4046.5909 5674.8896 13.3613 -108359.9633 4074.6171 0.0000 0.0000 0.0000 -91422.3341 0.0000 -91422.3341 -91422.3341 0.0000 -4416.8142 -4395.2691 369451.9076 -4416.8142 -4395.2691 LINE MINIMIZER BRACKET: DX 0.000677877 0.00135575 DU -3.62318 19.6472 DUDX -11905.8 1289.77 27627.7 PRESSURE: 1309 -4508.59 -45.1227 -78.4249 -45.1227 -4572.42 99.8161 -78.4249 99.8161 -4119.17 GPRESSURE: 1309 -4500.34 -46.9445 -73.7018 -49.6347 -4561.58 92.4816 -73.3154 94.8414 -4113.02 ENERGY: 1309 3099.8564 4024.1620 5675.2508 12.9900 -108324.1959 4069.9107 0.0000 0.0000 0.0000 -91442.0260 0.0000 -91442.0260 -91442.0260 0.0000 -4400.0623 -4391.6474 369451.9076 -4400.0623 -4391.6474 LINE MINIMIZER BRACKET: DX 0.000610089 6.77877e-05 DU -3.66794 0.0447521 DUDX -11905.8 -28.9077 1289.77 PRESSURE: 1310 -4508.61 -45.1232 -78.4448 -45.1232 -4572.38 99.8524 -78.4448 99.8524 -4119.34 GPRESSURE: 1310 -4500.32 -46.9414 -73.6795 -49.6448 -4561.53 92.476 -73.2539 94.8675 -4113.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 3099.9290 4024.2448 5675.2479 12.9909 -108324.3624 4069.9274 0.0000 0.0000 0.0000 -91442.0224 0.0000 -91442.0224 -91442.0224 0.0000 -4400.1082 -4391.6598 369451.9076 -4400.1082 -4391.6598 LINE MINIMIZER BRACKET: DX 0.000610089 6.77877e-06 DU -3.66794 0.00362202 DUDX -11905.8 -28.9077 103 PRESSURE: 1311 -4508.59 -45.1255 -78.4268 -45.1255 -4572.41 99.8208 -78.4268 99.8208 -4119.18 GPRESSURE: 1311 -4500.34 -46.947 -73.6995 -49.6385 -4561.57 92.4821 -73.3091 94.8451 -4113.02 ENERGY: 1311 3099.8636 4024.1703 5675.2505 12.9901 -108324.2081 4069.9123 0.0000 0.0000 0.0000 -91442.0212 0.0000 -91442.0212 -91442.0212 0.0000 -4400.0621 -4391.6439 369451.9076 -4400.0621 -4391.6439 LINE MINIMIZER BRACKET: DX 0.000610089 6.77877e-07 DU -3.66794 0.00482213 DUDX -11905.8 -28.9077 -15.7102 PRESSURE: 1312 -4508.59 -45.1227 -78.425 -45.1227 -4572.42 99.816 -78.425 99.816 -4119.17 GPRESSURE: 1312 -4500.34 -46.9445 -73.7018 -49.6347 -4561.58 92.4816 -73.3154 94.8414 -4113.02 ENERGY: 1312 3099.8564 4024.1620 5675.2508 12.9900 -108324.1959 4069.9107 0.0000 0.0000 0.0000 -91442.0260 0.0000 -91442.0260 -91442.0260 0.0000 -4400.0623 -4391.6474 369451.9076 -4400.0623 -4391.6474 LINE MINIMIZER REDUCING GRADIENT FROM 26905.6 TO 26.9056 PRESSURE: 1313 -4511.97 -41.1238 -83.062 -41.1238 -4576.09 98.0816 -83.062 98.0816 -4123.67 GPRESSURE: 1313 -4500.5 -42.4451 -77.7596 -44.1727 -4565.68 92.1893 -75.8507 96.5824 -4114.57 ENERGY: 1313 3098.5099 4029.2072 5674.7255 13.0191 -108342.3169 4072.3859 0.0000 0.0000 0.0000 -91454.4693 0.0000 -91454.4693 -91454.4693 0.0000 -4403.9105 -4393.5832 369451.9076 -4403.9105 -4393.5832 PRESSURE: 1314 -4518.15 -36.8889 -87.705 -36.8889 -4582.52 96.3892 -87.705 96.3892 -4131.31 GPRESSURE: 1314 -4500.72 -37.7116 -81.7994 -38.4846 -4569.83 91.9504 -78.3756 98.3705 -4116.47 ENERGY: 1314 3102.5236 4036.2697 5674.2642 13.0818 -108360.5789 4075.4195 0.0000 0.0000 0.0000 -91459.0201 0.0000 -91459.0201 -91459.0201 0.0000 -4410.6628 -4395.6735 369451.9076 -4410.6628 -4395.6735 PRESSURE: 1315 -4539.14 -28.111 -96.6853 -28.111 -4603.58 93.0779 -96.6853 93.0779 -4155.28 GPRESSURE: 1315 -4501.51 -27.9631 -89.4766 -26.8578 -4578.18 91.5936 -83.0664 102.048 -4120.56 ENERGY: 1315 3126.7009 4056.4271 5673.5337 13.3079 -108397.3160 4083.1546 0.0000 0.0000 0.0000 -91444.1919 0.0000 -91444.1919 -91444.1919 0.0000 -4432.6671 -4400.0819 369451.9076 -4432.6671 -4400.0819 LINE MINIMIZER BRACKET: DX 0.000611721 0.00122344 DU -4.55081 14.8283 DUDX -13932.2 -943.835 25091.8 PRESSURE: 1316 -4519.74 -36.0347 -88.6041 -36.0347 -4584.12 96.0604 -88.6041 96.0604 -4133.13 GPRESSURE: 1316 -4500.78 -36.7577 -82.5731 -37.3437 -4570.64 91.9127 -78.8502 98.7379 -4116.8 ENERGY: 1316 3103.9710 4037.9238 5674.1796 13.0984 -108364.2168 4076.0930 0.0000 0.0000 0.0000 -91458.9510 0.0000 -91458.9510 -91458.9510 0.0000 -4412.3292 -4396.0751 369451.9076 -4412.3292 -4396.0751 LINE MINIMIZER BRACKET: DX 0.000611721 0.000122344 DU -4.55081 0.0691071 DUDX -13932.2 -943.835 1655.93 PRESSURE: 1317 -4518.65 -36.6189 -87.9932 -36.6189 -4583.03 96.2833 -87.9932 96.2833 -4131.9 GPRESSURE: 1317 -4500.75 -37.4102 -82.0484 -38.1249 -4570.1 91.9349 -78.5324 98.4832 -4116.61 ENERGY: 1317 3102.9532 4036.7784 5674.2375 13.0868 -108361.7374 4075.6278 0.0000 0.0000 0.0000 -91459.0537 0.0000 -91459.0537 -91459.0537 0.0000 -4411.1937 -4395.8207 369451.9076 -4411.1937 -4395.8207 LINE MINIMIZER BRACKET: DX 3.82692e-05 8.40751e-05 DU -0.0335175 0.102625 DUDX -943.835 -130.644 1655.93 PRESSURE: 1318 -4518.75 -36.5651 -88.0469 -36.5651 -4583.13 96.2594 -88.0469 96.2594 -4132.02 GPRESSURE: 1318 -4500.75 -37.3498 -82.093 -38.0516 -4570.15 91.9307 -78.5564 98.5067 -4116.62 ENERGY: 1318 3103.0504 4036.8913 5674.2316 13.0880 -108361.9790 4075.6738 0.0000 0.0000 0.0000 -91459.0439 0.0000 -91459.0439 -91459.0439 0.0000 -4411.2982 -4395.8393 369451.9076 -4411.2982 -4395.8393 LINE MINIMIZER BRACKET: DX 3.82692e-05 8.40751e-06 DU -0.0335175 0.0097859 DUDX -943.835 -130.644 47.949 PRESSURE: 1319 -4518.66 -36.6138 -87.9952 -36.6138 -4583.04 96.2803 -87.9952 96.2803 -4131.91 GPRESSURE: 1319 -4500.75 -37.4044 -82.0493 -38.1177 -4570.11 91.9339 -78.5315 98.4851 -4116.61 ENERGY: 1319 3102.9629 4036.7897 5674.2369 13.0869 -108361.7615 4075.6324 0.0000 0.0000 0.0000 -91459.0527 0.0000 -91459.0527 -91459.0527 0.0000 -4411.2040 -4395.8227 369451.9076 -4411.2040 -4395.8227 LINE MINIMIZER BRACKET: DX 3.82692e-05 8.40751e-07 DU -0.0335175 0.000976235 DUDX -943.835 -130.644 -112.766 PRESSURE: 1320 -4518.65 -36.6189 -87.9932 -36.6189 -4583.03 96.2833 -87.9932 96.2833 -4131.9 GPRESSURE: 1320 -4500.75 -37.4102 -82.0484 -38.1249 -4570.1 91.9349 -78.5324 98.4832 -4116.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 3102.9532 4036.7784 5674.2375 13.0868 -108361.7374 4075.6278 0.0000 0.0000 0.0000 -91459.0537 0.0000 -91459.0537 -91459.0537 0.0000 -4411.1937 -4395.8208 369451.9076 -4411.1937 -4395.8208 LINE MINIMIZER REDUCING GRADIENT FROM 28943.8 TO 28.9438 PRESSURE: 1321 -4502.73 -37.6539 -82.3399 -37.6539 -4568.81 92.5282 -82.3399 92.5282 -4109.14 GPRESSURE: 1321 -4502.13 -40.1437 -78.2904 -40.924 -4567.42 88.0824 -74.1221 94.4455 -4111.85 ENERGY: 1321 3096.1063 4038.4685 5673.7384 12.9542 -108369.8998 4077.8448 0.0000 0.0000 0.0000 -91470.7877 0.0000 -91470.7877 -91470.7877 0.0000 -4393.5595 -4393.8017 369451.9076 -4393.5595 -4393.8017 PRESSURE: 1322 -4489.81 -38.574 -76.6197 -38.574 -4557.96 88.6708 -76.6197 88.6708 -4089.72 GPRESSURE: 1322 -4503.71 -42.7655 -74.4207 -43.6144 -4565.15 84.0327 -69.6081 90.2092 -4107.62 ENERGY: 1322 3095.5020 4042.7183 5673.3201 12.8606 -108378.2481 4080.6328 0.0000 0.0000 0.0000 -91473.2143 0.0000 -91473.2143 -91473.2143 0.0000 -4379.1632 -4392.1574 369451.9076 -4379.1632 -4392.1574 PRESSURE: 1323 -4473 -39.9508 -65.0906 -39.9508 -4546.16 81.034 -65.0906 81.034 -4060.72 GPRESSURE: 1323 -4507.51 -47.5574 -66.4479 -48.5627 -4561.54 75.7001 -60.3957 81.5248 -4100.51 ENERGY: 1323 3112.9890 4058.8838 5672.7252 12.7896 -108395.3765 4087.9138 0.0000 0.0000 0.0000 -91450.0752 0.0000 -91450.0752 -91450.0752 0.0000 -4359.9611 -4389.8539 369451.9076 -4359.9611 -4389.8539 LINE MINIMIZER BRACKET: DX 0.000570898 0.0011418 DU -2.42666 23.1391 DUDX -12507.2 3903 36659.2 PRESSURE: 1324 -4492.66 -38.3961 -78.0388 -38.3961 -4560.27 89.6018 -78.0388 89.6018 -4094.07 GPRESSURE: 1324 -4503.34 -42.1792 -75.4019 -43.0134 -4565.68 85.0193 -70.7394 91.2402 -4108.59 ENERGY: 1324 3095.0789 4041.4683 5673.4128 12.8794 -108376.2518 4079.9137 0.0000 0.0000 0.0000 -91473.4986 0.0000 -91473.4986 -91473.4986 0.0000 -4382.3335 -4392.5382 369451.9076 -4382.3335 -4392.5382 LINE MINIMIZER BRACKET: DX 0.000434258 0.00013664 DU -2.71096 0.284296 DUDX -12507.2 -22.4135 3903 LINE MINIMIZER REDUCING GRADIENT FROM 25439.4 TO 25.4394 PRESSURE: 1325 -4477.35 -37.3779 -79.9718 -37.3779 -4547.97 96.3278 -79.9718 96.3278 -4095.6 GPRESSURE: 1325 -4505.17 -40.7722 -78.0184 -41.5801 -4563.89 90.8041 -74.3254 96.1374 -4124.59 ENERGY: 1325 3088.4384 4040.2573 5672.9638 12.8991 -108380.6726 4082.1184 0.0000 0.0000 0.0000 -91483.9955 0.0000 -91483.9955 -91483.9955 0.0000 -4373.6413 -4397.8860 369451.9076 -4373.6413 -4397.8860 PRESSURE: 1326 -4464.72 -36.2653 -82.1206 -36.2653 -4538.6 103.118 -82.1206 103.118 -4099.99 GPRESSURE: 1326 -4507.24 -39.3373 -80.8006 -40.1115 -4562.49 96.6209 -78.0622 101.067 -4140.94 ENERGY: 1326 3087.6615 4041.3718 5672.6059 13.0013 -108385.2371 4084.8152 0.0000 0.0000 0.0000 -91485.7813 0.0000 -91485.7813 -91485.7813 0.0000 -4367.7699 -4403.5564 369451.9076 -4367.7699 -4403.5564 PRESSURE: 1327 -4447.41 -33.5285 -86.4095 -33.5285 -4528.04 116.466 -86.4095 116.466 -4117.17 GPRESSURE: 1327 -4512.07 -36.1476 -86.2019 -36.8526 -4560.31 107.941 -85.3543 110.596 -4174.45 ENERGY: 1327 3103.6260 4050.6121 5672.1656 13.4558 -108394.5286 4091.6818 0.0000 0.0000 0.0000 -91462.9872 0.0000 -91462.9872 -91462.9872 0.0000 -4364.2068 -4415.6086 369451.9076 -4364.2068 -4415.6086 LINE MINIMIZER BRACKET: DX 0.000585596 0.00117119 DU -1.78581 22.794 DUDX -10482.4 4458.45 34301.3 PRESSURE: 1328 -4468.18 -36.5861 -81.5198 -36.5861 -4541.11 101.122 -81.5198 101.122 -4098.43 GPRESSURE: 1328 -4506.59 -39.7462 -80.016 -40.5283 -4562.9 94.9189 -76.9957 99.6282 -4136.1 ENERGY: 1328 3087.2813 4040.7976 5672.7026 12.9623 -108383.8888 4083.9632 0.0000 0.0000 0.0000 -91486.1817 0.0000 -91486.1817 -91486.1817 0.0000 -4369.2417 -4401.8618 369451.9076 -4369.2417 -4401.8618 LINE MINIMIZER BRACKET: DX 0.000411725 0.000173871 DU -2.18618 0.400367 DUDX -10482.4 23.9985 4458.45 LINE MINIMIZER REDUCING GRADIENT FROM 21997.4 TO 21.9974 PRESSURE: 1329 -4482.71 -38.2602 -79.4353 -38.2602 -4547.42 98.6393 -79.4353 98.6393 -4105.82 GPRESSURE: 1329 -4513.36 -39.9668 -79.6567 -40.2167 -4567.59 93.3098 -76.3958 96.6547 -4134.51 ENERGY: 1329 3089.4501 4036.7957 5672.2094 12.9882 -108394.0909 4086.9422 0.0000 0.0000 0.0000 -91495.7054 0.0000 -91495.7054 -91495.7054 0.0000 -4378.6517 -4405.1506 369451.9076 -4378.6517 -4405.1506 PRESSURE: 1330 -4499.22 -39.8031 -77.3788 -39.8031 -4555.73 96.1891 -77.3788 96.1891 -4115.64 GPRESSURE: 1330 -4520.13 -40.1478 -79.2658 -39.8623 -4572.19 91.6646 -75.7712 93.633 -4133.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 3096.5641 4034.6503 5671.7834 13.0469 -108404.2447 4090.2942 0.0000 0.0000 0.0000 -91497.9058 0.0000 -91497.9058 -91497.9058 0.0000 -4390.2000 -4408.5304 369451.9076 -4390.2000 -4408.5304 PRESSURE: 1331 -4539.03 -42.2257 -73.314 -42.2257 -4579.48 91.5443 -73.314 91.5443 -4142.7 GPRESSURE: 1331 -4534.56 -40.0943 -78.3572 -38.769 -4582.2 88.4137 -74.4305 87.6255 -4131.95 ENERGY: 1331 3125.6217 4035.9078 5671.1337 13.2641 -108425.0694 4098.1202 0.0000 0.0000 0.0000 -91481.0219 0.0000 -91481.0219 -91481.0219 0.0000 -4420.4009 -4416.2397 369451.9076 -4420.4009 -4416.2397 LINE MINIMIZER BRACKET: DX 0.000596286 0.00119257 DU -2.20039 16.8839 DUDX -9937.43 2112.12 26185.8 PRESSURE: 1332 -4496 -39.5592 -77.7565 -39.5592 -4554.02 96.6371 -77.7565 96.6371 -4113.68 GPRESSURE: 1332 -4518.83 -40.1457 -79.3454 -39.9563 -4571.31 91.9702 -75.8916 94.1926 -4133.47 ENERGY: 1332 3094.9012 4034.9028 5671.8559 13.0338 -108402.3642 4089.6563 0.0000 0.0000 0.0000 -91498.0142 0.0000 -91498.0142 -91498.0142 0.0000 -4387.9013 -4407.8711 369451.9076 -4387.9013 -4407.8711 LINE MINIMIZER BRACKET: DX 0.000487757 0.000108529 DU -2.30879 0.108407 DUDX -9937.43 -80.3502 2112.12 PRESSURE: 1333 -4496.33 -39.5823 -77.7214 -39.5823 -4554.2 96.585 -77.7214 96.585 -4113.86 GPRESSURE: 1333 -4518.97 -40.1444 -79.34 -39.9454 -4571.41 91.9327 -75.8829 94.1284 -4133.44 ENERGY: 1333 3095.0601 4034.8748 5671.8486 13.0351 -108402.5544 4089.7196 0.0000 0.0000 0.0000 -91498.0163 0.0000 -91498.0163 -91498.0163 0.0000 -4388.1301 -4407.9394 369451.9076 -4388.1301 -4407.9394 LINE MINIMIZER BRACKET: DX 1.08529e-05 9.76757e-05 DU -0.00214703 0.110554 DUDX -80.3502 138.927 2112.12 PRESSURE: 1334 -4496.27 -39.5749 -77.7236 -39.5749 -4554.17 96.5973 -77.7236 96.5973 -4113.83 GPRESSURE: 1334 -4518.95 -40.1422 -79.3358 -39.945 -4571.39 91.9422 -75.8794 94.143 -4133.45 ENERGY: 1334 3095.0272 4034.8805 5671.8501 13.0348 -108402.5197 4089.7065 0.0000 0.0000 0.0000 -91498.0206 0.0000 -91498.0206 -91498.0206 0.0000 -4388.0875 -4407.9300 369451.9076 -4388.0875 -4407.9300 LINE MINIMIZER BRACKET: DX 8.61422e-06 2.23864e-06 DU -0.00637755 0.00423052 DUDX -80.3502 93.6779 138.927 PRESSURE: 1335 -4496.24 -39.5695 -77.7264 -39.5695 -4554.15 96.6039 -77.7264 96.6039 -4113.81 GPRESSURE: 1335 -4518.93 -40.1384 -79.3361 -39.9424 -4571.39 91.9476 -75.8799 94.1507 -4133.45 ENERGY: 1335 3095.0146 4034.8827 5671.8507 13.0347 -108402.5019 4089.7015 0.0000 0.0000 0.0000 -91498.0178 0.0000 -91498.0178 -91498.0178 0.0000 -4388.0666 -4407.9217 369451.9076 -4388.0666 -4407.9217 LINE MINIMIZER BRACKET: DX 8.61422e-07 2.23864e-06 DU -0.00277854 0.00423052 DUDX 76.2731 93.6779 138.927 PRESSURE: 1336 -4496.27 -39.5749 -77.7236 -39.5749 -4554.17 96.5973 -77.7236 96.5973 -4113.83 GPRESSURE: 1336 -4518.95 -40.1422 -79.3359 -39.945 -4571.39 91.9422 -75.8794 94.143 -4133.45 ENERGY: 1336 3095.0272 4034.8805 5671.8501 13.0348 -108402.5197 4089.7065 0.0000 0.0000 0.0000 -91498.0206 0.0000 -91498.0206 -91498.0206 0.0000 -4388.0875 -4407.9300 369451.9076 -4388.0875 -4407.9300 LINE MINIMIZER REDUCING GRADIENT FROM 20055.3 TO 20.0553 PRESSURE: 1337 -4515.81 -43.066 -76.4855 -43.066 -4568.55 90.3629 -76.4855 90.3629 -4130.8 GPRESSURE: 1337 -4518.03 -41.8951 -77.8452 -40.4635 -4569.25 90.3008 -73.4257 91.5864 -4129.75 ENERGY: 1337 3099.1539 4029.9144 5671.4307 12.9792 -108413.2121 4092.5627 0.0000 0.0000 0.0000 -91507.1712 0.0000 -91507.1712 -91507.1712 0.0000 -4405.0531 -4405.6767 369451.9076 -4405.0531 -4405.6767 PRESSURE: 1338 -4537.28 -46.4978 -75.2581 -46.4978 -4584.74 83.997 -75.2581 83.997 -4149.82 GPRESSURE: 1338 -4517.31 -43.5552 -76.3429 -40.895 -4567.15 88.551 -70.9422 88.9228 -4126.27 ENERGY: 1338 3106.7459 4026.4914 5671.0639 12.9399 -108423.9918 4095.7402 0.0000 0.0000 0.0000 -91511.0106 0.0000 -91511.0106 -91511.0106 0.0000 -4423.9458 -4403.5780 369451.9076 -4423.9458 -4403.5780 PRESSURE: 1339 -4585.88 -52.9918 -72.674 -52.9918 -4622.67 71.0982 -72.674 71.0982 -4193.73 GPRESSURE: 1339 -4516.34 -46.4342 -73.138 -41.3077 -4563.15 84.9435 -65.7608 83.5022 -4119.76 ENERGY: 1339 3132.3554 4024.2732 5670.4878 12.9102 -108445.7204 4103.0527 0.0000 0.0000 0.0000 -91502.6410 0.0000 -91502.6410 -91502.6410 0.0000 -4467.4251 -4399.7526 369451.9076 -4467.4251 -4399.7526 LINE MINIMIZER BRACKET: DX 0.00059053 0.00118106 DU -3.83943 8.36958 DUDX -11021.6 -1978.44 16141.6 PRESSURE: 1340 -4542.2 -47.218 -74.9808 -47.218 -4588.5 82.6449 -74.9808 82.6449 -4154.22 GPRESSURE: 1340 -4517.16 -43.8844 -76.0033 -40.9586 -4566.68 88.2088 -70.3879 88.3822 -4125.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 3108.8642 4025.9494 5670.9908 12.9335 -108426.3390 4096.4762 0.0000 0.0000 0.0000 -91511.1249 0.0000 -91511.1249 -91511.1249 0.0000 -4428.3077 -4403.1235 369451.9076 -4428.3077 -4403.1235 LINE MINIMIZER BRACKET: DX 0.000128884 0.00105218 DU -0.114269 8.48385 DUDX -1978.44 -3.42387 16141.6 LINE MINIMIZER REDUCING GRADIENT FROM 22478.3 TO 22.4783 PRESSURE: 1341 -4541.09 -42.713 -74.7021 -42.713 -4585.98 88.4012 -74.7021 88.4012 -4161.31 GPRESSURE: 1341 -4513.8 -44.2718 -77.205 -40.5066 -4563.53 93.6515 -72.6211 94.7665 -4129.17 ENERGY: 1341 3106.5783 4020.3622 5670.5351 12.9228 -108429.9020 4099.2011 0.0000 0.0000 0.0000 -91520.3024 0.0000 -91520.3024 -91520.3024 0.0000 -4429.4616 -4402.1667 369451.9076 -4429.4616 -4402.1667 PRESSURE: 1342 -4541.87 -38.133 -74.5226 -38.133 -4585.23 94.131 -74.5226 94.131 -4170.7 GPRESSURE: 1342 -4510.48 -44.6304 -78.4873 -40.0462 -4560.36 99.0785 -74.9183 101.122 -4133.15 ENERGY: 1342 3108.1830 4016.2772 5670.1366 12.9621 -108433.4676 4102.2545 0.0000 0.0000 0.0000 -91523.6542 0.0000 -91523.6542 -91523.6542 0.0000 -4432.6001 -4401.3291 369451.9076 -4432.6001 -4401.3291 PRESSURE: 1343 -4549.45 -28.5935 -74.1676 -28.5935 -4589.44 105.581 -74.1676 105.581 -4196.26 GPRESSURE: 1343 -4504.36 -45.1107 -80.9855 -38.9234 -4554.35 109.943 -79.3947 113.824 -4142 ENERGY: 1343 3123.0824 4012.6093 5669.5094 13.1921 -108440.8159 4109.3497 0.0000 0.0000 0.0000 -91513.0730 0.0000 -91513.0730 -91513.0730 0.0000 -4445.0498 -4400.2358 369451.9076 -4445.0498 -4400.2358 LINE MINIMIZER BRACKET: DX 0.000535787 0.00107157 DU -3.35178 10.5812 DUDX -11702 -918.473 20675.4 PRESSURE: 1344 -4542.26 -37.2194 -74.4813 -37.2194 -4585.3 95.2719 -74.4813 95.2719 -4172.85 GPRESSURE: 1344 -4509.83 -44.7093 -78.7377 -39.9638 -4559.73 100.158 -75.3669 102.388 -4133.99 ENERGY: 1344 3108.9711 4015.6403 5670.0637 12.9760 -108434.1863 4102.9047 0.0000 0.0000 0.0000 -91523.6304 0.0000 -91523.6304 -91523.6304 0.0000 -4433.4715 -4401.1816 369451.9076 -4433.4715 -4401.1816 LINE MINIMIZER BRACKET: DX 0.000535787 0.000107157 DU -3.35178 0.0238191 DUDX -11702 -918.473 1239.15 PRESSURE: 1345 -4542.03 -37.7599 -74.5152 -37.7599 -4585.25 94.5931 -74.5152 94.5931 -4171.57 GPRESSURE: 1345 -4510.24 -44.6578 -78.5975 -40.0058 -4560.11 99.5146 -75.1077 101.635 -4133.5 ENERGY: 1345 3108.4815 4016.0136 5670.1070 12.9675 -108433.7666 4102.5147 0.0000 0.0000 0.0000 -91523.6824 0.0000 -91523.6824 -91523.6824 0.0000 -4432.9516 -4401.2798 369451.9076 -4432.9516 -4401.2798 LINE MINIMIZER BRACKET: DX 4.31386e-05 6.40187e-05 DU -0.0281791 0.0519982 DUDX -918.473 -50.0221 1239.15 PRESSURE: 1346 -4542.06 -37.705 -74.516 -37.705 -4585.25 94.6612 -74.516 94.6612 -4171.7 GPRESSURE: 1346 -4510.2 -44.6626 -78.6156 -40.0004 -4560.06 99.5793 -75.1374 101.71 -4133.55 ENERGY: 1346 3108.5280 4015.9753 5670.1026 12.9683 -108433.8093 4102.5535 0.0000 0.0000 0.0000 -91523.6817 0.0000 -91523.6817 -91523.6817 0.0000 -4433.0031 -4401.2706 369451.9076 -4433.0031 -4401.2706 LINE MINIMIZER BRACKET: DX 4.31386e-05 6.40187e-06 DU -0.0281791 0.000680493 DUDX -918.473 -50.0221 78.9038 PRESSURE: 1347 -4542.04 -37.7511 -74.516 -37.7511 -4585.25 94.6038 -74.516 94.6038 -4171.59 GPRESSURE: 1347 -4510.23 -44.6586 -78.601 -40.0049 -4560.1 99.5248 -75.1132 101.647 -4133.5 ENERGY: 1347 3108.4889 4016.0074 5670.1063 12.9676 -108433.7743 4102.5209 0.0000 0.0000 0.0000 -91523.6832 0.0000 -91523.6832 -91523.6832 0.0000 -4432.9607 -4401.2792 369451.9076 -4432.9607 -4401.2792 LINE MINIMIZER BRACKET: DX 1.02431e-06 5.37756e-06 DU -0.000800514 0.00148101 DUDX -50.0221 -29.3996 78.9038 PRESSURE: 1348 -4542.04 -37.7464 -74.5157 -37.7464 -4585.25 94.6091 -74.5157 94.6091 -4171.6 GPRESSURE: 1348 -4510.23 -44.6589 -78.6023 -40.0045 -4560.1 99.5298 -75.1154 101.653 -4133.51 ENERGY: 1348 3108.4928 4016.0042 5670.1059 12.9677 -108433.7773 4102.5242 0.0000 0.0000 0.0000 -91523.6825 0.0000 -91523.6825 -91523.6825 0.0000 -4432.9645 -4401.2779 369451.9076 -4432.9645 -4401.2779 LINE MINIMIZER BRACKET: DX 1.02431e-06 5.37756e-07 DU -0.000800514 0.000623004 DUDX -50.0221 -29.3996 -18.5712 PRESSURE: 1349 -4542.04 -37.7511 -74.516 -37.7511 -4585.25 94.6038 -74.516 94.6038 -4171.59 GPRESSURE: 1349 -4510.23 -44.6586 -78.6011 -40.0049 -4560.1 99.5247 -75.1132 101.647 -4133.5 ENERGY: 1349 3108.4889 4016.0074 5670.1063 12.9676 -108433.7743 4102.5209 0.0000 0.0000 0.0000 -91523.6831 0.0000 -91523.6831 -91523.6831 0.0000 -4432.9607 -4401.2792 369451.9076 -4432.9607 -4401.2792 LINE MINIMIZER REDUCING GRADIENT FROM 21202.4 TO 21.2024 PRESSURE: 1350 -4535.15 -41.8834 -71.3492 -41.8834 -4579.97 92.5188 -71.3492 92.5188 -4152.36 GPRESSURE: 1350 -4513.18 -49.8051 -77.2025 -44.5745 -4566.06 97.69 -74.4913 98.5394 -4125.99 TIMING: 1350 CPU: 15.3882, 0.0109364/step Wall: 15.3882, 0.0109364/step, 0.00805041 hours remaining, 3767.773438 MB of memory 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 3104.8241 4011.6956 5669.6204 12.9615 -108437.0105 4105.1652 0.0000 0.0000 0.0000 -91532.7438 0.0000 -91532.7438 -91532.7438 0.0000 -4422.4941 -4401.7435 369451.9076 -4422.4941 -4401.7435 PRESSURE: 1351 -4530.06 -46.0462 -68.132 -46.0462 -4576.37 90.3842 -68.132 90.3842 -4135.1 GPRESSURE: 1351 -4516.29 -54.9723 -75.7598 -49.1656 -4572.07 95.782 -73.8167 95.3719 -4118.73 ENERGY: 1351 3104.2712 4008.6013 5669.1845 12.9784 -108440.3153 4108.0957 0.0000 0.0000 0.0000 -91537.1842 0.0000 -91537.1842 -91537.1842 0.0000 -4413.8449 -4402.3646 369451.9076 -4413.8449 -4402.3646 PRESSURE: 1352 -4524.96 -54.5391 -61.7035 -54.5391 -4574.08 86.0994 -61.7035 86.0994 -4106.34 GPRESSURE: 1352 -4522.62 -65.4083 -72.9021 -58.4964 -4584.06 91.8993 -72.4758 88.9755 -4104.89 ENERGY: 1352 3112.5048 4006.0616 5668.4619 13.0810 -108446.9347 4114.8160 0.0000 0.0000 0.0000 -91532.0094 0.0000 -91532.0094 -91532.0094 0.0000 -4401.7942 -4403.8579 369451.9076 -4401.7942 -4403.8579 LINE MINIMIZER BRACKET: DX 0.000536907 0.00107381 DU -4.44043 5.17479 DUDX -12557.5 -3914.16 13376.5 PRESSURE: 1353 -4528.41 -47.9416 -66.7135 -47.9416 -4575.37 89.4472 -66.7135 89.4472 -4128.03 GPRESSURE: 1353 -4517.77 -57.3089 -75.1349 -51.2521 -4574.85 94.9414 -73.537 93.9661 -4115.59 ENERGY: 1353 3105.0335 4007.6093 5669.0054 12.9934 -108441.8610 4109.5020 0.0000 0.0000 0.0000 -91537.7173 0.0000 -91537.7173 -91537.7173 0.0000 -4410.6025 -4402.7366 369451.9076 -4410.6025 -4402.7366 LINE MINIMIZER BRACKET: DX 0.000240637 0.000833177 DU -0.533138 5.70793 DUDX -3914.16 -40.1079 13376.5 PRESSURE: 1354 -4527.81 -48.5809 -66.2022 -48.5809 -4574.98 89.1083 -66.2022 89.1083 -4125.6 GPRESSURE: 1354 -4518.18 -58.0989 -74.8995 -51.956 -4575.69 94.6368 -73.419 93.4632 -4114.45 ENERGY: 1354 3105.4432 4007.3228 5668.9457 12.9997 -108442.3028 4110.0024 0.0000 0.0000 0.0000 -91537.5890 0.0000 -91537.5890 -91537.5890 0.0000 -4409.4638 -4402.7715 369451.9076 -4409.4638 -4402.7715 LINE MINIMIZER BRACKET: DX 0.000240637 8.33177e-05 DU -0.533138 0.128288 DUDX -3914.16 -40.1079 1301.32 PRESSURE: 1355 -4528.35 -48.0014 -66.6628 -48.0014 -4575.33 89.4126 -66.6628 89.4126 -4127.79 GPRESSURE: 1355 -4517.82 -57.3839 -75.1116 -51.318 -4574.93 94.9098 -73.5262 93.9145 -4115.49 ENERGY: 1355 3105.0711 4007.5793 5668.9994 12.9940 -108441.9106 4109.5517 0.0000 0.0000 0.0000 -91537.7150 0.0000 -91537.7150 -91537.7150 0.0000 -4410.4923 -4402.7453 369451.9076 -4410.4923 -4402.7453 LINE MINIMIZER BRACKET: DX 0.000240637 8.33177e-06 DU -0.533138 0.00229496 DUDX -3914.16 -40.1079 94.026 PRESSURE: 1356 -4528.4 -47.945 -66.7099 -47.945 -4575.37 89.4433 -66.7099 89.4433 -4128 GPRESSURE: 1356 -4517.77 -57.3136 -75.1341 -51.256 -4574.85 94.9378 -73.5374 93.9605 -4115.58 ENERGY: 1356 3105.0373 4007.6063 5669.0048 12.9935 -108441.8641 4109.5070 0.0000 0.0000 0.0000 -91537.7153 0.0000 -91537.7153 -91537.7153 0.0000 -4410.5895 -4402.7355 369451.9076 -4410.5895 -4402.7355 LINE MINIMIZER BRACKET: DX 0.000240637 8.33177e-07 DU -0.533138 0.00198103 DUDX -3914.16 -40.1079 -26.7026 PRESSURE: 1357 -4528.41 -47.9416 -66.7135 -47.9416 -4575.37 89.4472 -66.7135 89.4472 -4128.03 GPRESSURE: 1357 -4517.77 -57.3089 -75.1349 -51.2521 -4574.85 94.9414 -73.537 93.9661 -4115.59 ENERGY: 1357 3105.0335 4007.6093 5669.0054 12.9934 -108441.8610 4109.5020 0.0000 0.0000 0.0000 -91537.7173 0.0000 -91537.7173 -91537.7173 0.0000 -4410.6025 -4402.7366 369451.9076 -4410.6025 -4402.7366 LINE MINIMIZER REDUCING GRADIENT FROM 25368.5 TO 25.3685 PRESSURE: 1358 -4531.61 -49.1876 -67.8333 -49.1876 -4574.69 92.062 -67.8333 92.062 -4142.7 GPRESSURE: 1358 -4516.91 -56.4331 -74.2196 -49.2779 -4571.19 97.2192 -73.7854 94.1741 -4125.95 ENERGY: 1358 3104.8604 4007.4410 5668.3710 13.0115 -108453.7475 4113.1626 0.0000 0.0000 0.0000 -91546.9010 0.0000 -91546.9010 -91546.9010 0.0000 -4416.3336 -4404.6812 369451.9076 -4416.3336 -4404.6812 PRESSURE: 1359 -4537 -50.4359 -69.0352 -50.4359 -4576.43 94.618 -69.0352 94.618 -4159.64 GPRESSURE: 1359 -4516.34 -55.5614 -73.3687 -47.3201 -4568 99.4209 -74.081 94.2952 -4136.65 ENERGY: 1359 3108.4599 4008.6656 5667.7920 13.0439 -108465.8567 4117.1448 0.0000 0.0000 0.0000 -91550.7504 0.0000 -91550.7504 -91550.7504 0.0000 -4424.3568 -4406.9979 369451.9076 -4424.3568 -4406.9979 PRESSURE: 1360 -4554.11 -52.692 -71.4162 -52.692 -4586.07 99.7705 -71.4162 99.7705 -4200.21 GPRESSURE: 1360 -4515.92 -53.5509 -71.558 -43.205 -4561.91 103.773 -74.569 94.5245 -4158.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 3126.9783 4015.3045 5666.8007 13.1522 -108490.2804 4126.0744 0.0000 0.0000 0.0000 -91541.9703 0.0000 -91541.9703 -91541.9703 0.0000 -4446.7973 -4412.2616 369451.9076 -4446.7973 -4412.2616 LINE MINIMIZER BRACKET: DX 0.000475614 0.000951227 DU -3.84939 8.78008 DUDX -13803.6 -2232.31 20940 PRESSURE: 1361 -4538.34 -50.6713 -69.2888 -50.6713 -4577.02 95.1125 -69.2888 95.1125 -4163.28 GPRESSURE: 1361 -4516.27 -55.3686 -73.2095 -46.9171 -4567.37 99.8383 -74.1544 94.303 -4138.81 ENERGY: 1361 3109.6325 4009.0780 5667.6828 13.0521 -108468.2848 4117.9798 0.0000 0.0000 0.0000 -91550.8595 0.0000 -91550.8595 -91550.8595 0.0000 -4426.2152 -4407.4843 369451.9076 -4426.2152 -4407.4843 LINE MINIMIZER BRACKET: DX 9.51227e-05 0.000856104 DU -0.109108 8.88919 DUDX -2232.31 82.9334 20940 PRESSURE: 1362 -4538.21 -50.6494 -69.2666 -50.6494 -4576.94 95.059 -69.2666 95.059 -4162.93 GPRESSURE: 1362 -4516.28 -55.3885 -73.2284 -46.9588 -4567.42 99.7927 -74.1497 94.2984 -4138.61 ENERGY: 1362 3109.5085 4009.0342 5667.6937 13.0513 -108468.0420 4117.8958 0.0000 0.0000 0.0000 -91550.8586 0.0000 -91550.8586 -91550.8586 0.0000 -4426.0257 -4407.4353 369451.9076 -4426.0257 -4407.4353 LINE MINIMIZER BRACKET: DX 9.51227e-06 0.000856104 DU -0.000916217 8.88919 DUDX -148.693 82.9334 20940 PRESSURE: 1363 -4538.31 -50.6684 -69.2854 -50.6684 -4577.01 95.0978 -69.2854 95.0978 -4163.2 GPRESSURE: 1363 -4516.28 -55.3754 -73.2157 -46.9291 -4567.39 99.8254 -74.1553 94.2994 -4138.77 ENERGY: 1363 3109.6037 4009.0678 5667.6853 13.0519 -108468.2332 4117.9604 0.0000 0.0000 0.0000 -91550.8640 0.0000 -91550.8640 -91550.8640 0.0000 -4426.1761 -4407.4776 369451.9076 -4426.1761 -4407.4776 LINE MINIMIZER BRACKET: DX 7.31179e-06 2.20048e-06 DU -0.00544871 0.00453249 DUDX -148.693 29.3433 82.9334 PRESSURE: 1364 -4538.3 -50.6671 -69.2872 -50.6671 -4577.01 95.0943 -69.2872 95.0943 -4163.17 GPRESSURE: 1364 -4516.27 -55.3773 -73.2207 -46.9327 -4567.4 99.8225 -74.1585 94.2997 -4138.75 ENERGY: 1364 3109.5941 4009.0644 5667.6862 13.0519 -108468.2121 4117.9539 0.0000 0.0000 0.0000 -91550.8616 0.0000 -91550.8616 -91550.8616 0.0000 -4426.1590 -4407.4714 369451.9076 -4426.1590 -4407.4714 LINE MINIMIZER BRACKET: DX 7.31179e-07 2.20048e-06 DU -0.00239113 0.00453249 DUDX 11.5424 29.3433 82.9334 PRESSURE: 1365 -4538.31 -50.6684 -69.2854 -50.6684 -4577.01 95.0978 -69.2854 95.0978 -4163.2 GPRESSURE: 1365 -4516.28 -55.3754 -73.2157 -46.9291 -4567.39 99.8254 -74.1553 94.2994 -4138.77 ENERGY: 1365 3109.6037 4009.0678 5667.6853 13.0519 -108468.2332 4117.9604 0.0000 0.0000 0.0000 -91550.8640 0.0000 -91550.8640 -91550.8640 0.0000 -4426.1761 -4407.4776 369451.9076 -4426.1761 -4407.4776 LINE MINIMIZER REDUCING GRADIENT FROM 23065.9 TO 23.0659 PRESSURE: 1366 -4546.11 -50.5113 -74.1903 -50.5113 -4584.56 93.9528 -74.1903 93.9528 -4162.1 GPRESSURE: 1366 -4516.32 -53.2888 -74.9737 -44.3591 -4563.4 101.159 -76.4998 95.5994 -4133.92 ENERGY: 1366 3110.0115 4013.0833 5667.2301 12.9828 -108484.6038 4121.3880 0.0000 0.0000 0.0000 -91559.9080 0.0000 -91559.9080 -91559.9080 0.0000 -4430.9227 -4404.5463 369451.9076 -4430.9227 -4404.5463 PRESSURE: 1367 -4555.66 -50.3636 -78.9871 -50.3636 -4593.81 92.782 -78.9871 92.782 -4162.99 GPRESSURE: 1367 -4516.39 -51.2359 -76.6209 -41.8239 -4559.4 102.422 -78.7149 96.8324 -4129.19 ENERGY: 1367 3113.5447 4018.3734 5666.8335 12.9523 -108500.9201 4125.0837 0.0000 0.0000 0.0000 -91564.1325 0.0000 -91564.1325 -91564.1325 0.0000 -4437.4841 -4401.6625 369451.9076 -4437.4841 -4401.6625 PRESSURE: 1368 -4580.22 -49.7651 -88.623 -49.7651 -4617.77 90.5161 -88.623 90.5161 -4170.99 GPRESSURE: 1368 -4516.83 -46.887 -79.9732 -36.5298 -4551.75 104.884 -83.134 99.2561 -4120.38 ENERGY: 1368 3130.0174 4032.7827 5666.2167 13.0058 -108533.6545 4133.2849 0.0000 0.0000 0.0000 -91558.3471 0.0000 -91558.3471 -91558.3471 0.0000 -4456.3262 -4396.3225 369451.9076 -4456.3262 -4396.3225 LINE MINIMIZER BRACKET: DX 0.000488862 0.000977724 DU -4.22445 5.78544 DUDX -13441.1 -3797.09 15557.9 PRESSURE: 1369 -4559.85 -50.2662 -80.8728 -50.2662 -4597.94 92.3512 -80.8728 92.3512 -4164 GPRESSURE: 1369 -4516.42 -50.3971 -77.2803 -40.7999 -4557.89 102.932 -79.5874 97.3301 -4127.5 ENERGY: 1369 3115.7768 4020.7880 5666.6944 12.9508 -108507.3345 4126.6014 0.0000 0.0000 0.0000 -91564.5231 0.0000 -91564.5231 -91564.5231 0.0000 -4440.5959 -4400.6041 369451.9076 -4440.5959 -4400.6041 LINE MINIMIZER BRACKET: DX 0.000191084 0.000786641 DU -0.390639 6.17608 DUDX -3797.09 -22.0729 15557.9 LINE MINIMIZER REDUCING GRADIENT FROM 20564.4 TO 20.5644 PRESSURE: 1370 -4542.46 -49.0147 -80.0623 -49.0147 -4590.71 92.7834 -80.0623 92.7834 -4145.92 GPRESSURE: 1370 -4515.62 -51.3889 -78.2939 -40.8305 -4563.5 103.448 -80.1268 96.5666 -4124.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 3109.9901 4024.1786 5666.2396 12.9750 -108515.3970 4129.4037 0.0000 0.0000 0.0000 -91572.6099 0.0000 -91572.6099 -91572.6099 0.0000 -4426.3622 -4401.2017 369451.9076 -4426.3622 -4401.2017 PRESSURE: 1371 -4526.79 -47.8419 -79.1443 -47.8419 -4585.07 93.1644 -79.1443 93.1644 -4129.54 GPRESSURE: 1371 -4515.01 -52.5186 -79.1772 -40.9965 -4569.19 103.858 -80.5249 95.7143 -4121.61 ENERGY: 1371 3107.2521 4028.6459 5665.8229 13.0234 -108523.4983 4132.4177 0.0000 0.0000 0.0000 -91576.3364 0.0000 -91576.3364 -91576.3364 0.0000 -4413.7970 -4401.9399 369451.9076 -4413.7970 -4401.9399 PRESSURE: 1372 -4500.53 -45.5922 -77.1771 -45.5922 -4578.75 94.2284 -77.1771 94.2284 -4102.08 GPRESSURE: 1372 -4514.26 -55.0544 -80.7139 -41.6068 -4581.09 104.81 -81.066 94.1817 -4116.52 ENERGY: 1372 3110.9054 4040.8078 5665.1052 13.1929 -108539.9333 4139.0852 0.0000 0.0000 0.0000 -91570.8367 0.0000 -91570.8367 -91570.8367 0.0000 -4393.7898 -4403.9560 369451.9076 -4393.7898 -4403.9560 LINE MINIMIZER BRACKET: DX 0.000500077 0.00100015 DU -3.72641 5.49962 DUDX -11863.1 -3168.76 14203.3 PRESSURE: 1373 -4521.46 -47.4216 -78.8114 -47.4216 -4583.41 93.3295 -78.8114 93.3295 -4123.93 GPRESSURE: 1373 -4514.8 -52.9596 -79.4955 -41.0799 -4571.31 104.021 -80.6633 95.4179 -4120.56 ENERGY: 1373 3107.0112 4030.5477 5665.6802 13.0472 -108526.4513 4133.5726 0.0000 0.0000 0.0000 -91576.5925 0.0000 -91576.5925 -91576.5925 0.0000 -4409.6003 -4402.2246 369451.9076 -4409.6003 -4402.2246 LINE MINIMIZER BRACKET: DX 0.000182823 0.000817331 DU -0.256121 5.75574 DUDX -3168.76 8.30135 14203.3 LINE MINIMIZER REDUCING GRADIENT FROM 19521.2 TO 19.5212 PRESSURE: 1374 -4506.16 -48.2457 -75.8794 -48.2457 -4562.49 96.8144 -75.8794 96.8144 -4113.49 GPRESSURE: 1374 -4518 -55.4446 -77.5176 -42.4345 -4571.25 103.644 -77.7466 95.1888 -4126.85 ENERGY: 1374 3100.7983 4032.5451 5665.2523 13.0754 -108532.0080 4136.3435 0.0000 0.0000 0.0000 -91583.9934 0.0000 -91583.9934 -91583.9934 0.0000 -4394.0484 -4405.3663 369451.9076 -4394.0484 -4405.3663 PRESSURE: 1375 -4492.55 -49.1989 -72.851 -49.1989 -4543.12 100.332 -72.851 100.332 -4104.43 GPRESSURE: 1375 -4521.59 -58.0666 -75.4039 -43.919 -4571.37 103.265 -74.6975 94.9631 -4133.17 ENERGY: 1375 3098.0016 4035.5365 5664.8557 13.1164 -108537.5343 4139.2916 0.0000 0.0000 0.0000 -91586.7324 0.0000 -91586.7324 -91586.7324 0.0000 -4380.0324 -4408.7087 369451.9076 -4380.0324 -4408.7087 PRESSURE: 1376 -4470.25 -51.4374 -66.6649 -51.4374 -4509.76 107.446 -66.6649 107.446 -4091.01 GPRESSURE: 1376 -4529.87 -63.6893 -70.9573 -47.2315 -4572.87 102.46 -68.3512 94.4896 -4146.46 ENERGY: 1376 3102.6439 4044.4922 5664.1575 13.2369 -108548.8816 4145.7262 0.0000 0.0000 0.0000 -91578.6249 0.0000 -91578.6249 -91578.6249 0.0000 -4357.0065 -4416.3965 369451.9076 -4357.0065 -4416.3965 LINE MINIMIZER BRACKET: DX 0.000494506 0.000989012 DU -2.73897 8.10754 DUDX -10250 -987.25 17520.5 PRESSURE: 1377 -4490.04 -49.4012 -72.2534 -49.4012 -4539.47 101.043 -72.2534 101.043 -4102.82 GPRESSURE: 1377 -4522.37 -58.6035 -74.9861 -44.232 -4571.46 103.191 -74.0914 94.9256 -4134.48 ENERGY: 1377 3097.8519 4036.2539 5664.7802 13.1261 -108538.6672 4139.9026 0.0000 0.0000 0.0000 -91586.7525 0.0000 -91586.7525 -91586.7525 0.0000 -4377.4462 -4409.4343 369451.9076 -4377.4462 -4409.4343 LINE MINIMIZER BRACKET: DX 9.89012e-05 0.000890111 DU -0.0200414 8.12758 DUDX -987.25 864.292 17520.5 PRESSURE: 1378 -4491.04 -49.3218 -72.5011 -49.3218 -4540.96 100.754 -72.5011 100.754 -4103.49 GPRESSURE: 1378 -4522.05 -58.3895 -75.1603 -44.1074 -4571.44 103.221 -74.3434 94.9408 -4133.97 ENERGY: 1378 3097.8961 4035.9586 5664.8106 13.1221 -108538.2201 4139.6543 0.0000 0.0000 0.0000 -91586.7784 0.0000 -91586.7784 -91586.7784 0.0000 -4378.4985 -4409.1514 369451.9076 -4378.4985 -4409.1514 LINE MINIMIZER BRACKET: DX 5.88427e-05 4.00585e-05 DU -0.0459869 0.0259455 DUDX -987.25 114.332 864.292 PRESSURE: 1379 -4491.18 -49.3034 -72.5376 -49.3034 -4541.18 100.711 -72.5376 100.711 -4103.58 GPRESSURE: 1379 -4521.99 -58.3514 -75.1865 -44.0827 -4571.44 103.226 -74.3804 94.9428 -4133.89 ENERGY: 1379 3097.9045 4035.9157 5664.8151 13.1215 -108538.1491 4139.6179 0.0000 0.0000 0.0000 -91586.7743 0.0000 -91586.7743 -91586.7743 0.0000 -4378.6484 -4409.1046 369451.9076 -4378.6484 -4409.1046 LINE MINIMIZER BRACKET: DX 5.88427e-06 4.00585e-05 DU -0.00408906 0.0259455 DUDX 4.15078 114.332 864.292 PRESSURE: 1380 -4491.04 -49.3218 -72.5011 -49.3218 -4540.96 100.754 -72.5011 100.754 -4103.49 GPRESSURE: 1380 -4522.05 -58.3895 -75.1603 -44.1074 -4571.44 103.221 -74.3434 94.9408 -4133.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 3097.8961 4035.9586 5664.8106 13.1221 -108538.2201 4139.6543 0.0000 0.0000 0.0000 -91586.7784 0.0000 -91586.7784 -91586.7784 0.0000 -4378.4985 -4409.1514 369451.9076 -4378.4985 -4409.1514 LINE MINIMIZER REDUCING GRADIENT FROM 25777.3 TO 25.7773 PRESSURE: 1381 -4480.42 -52.2644 -77.6805 -52.2644 -4534.23 103.924 -77.6805 103.924 -4094.38 GPRESSURE: 1381 -4512.95 -60.6612 -79.9836 -46.2448 -4570.54 105.228 -77.2539 99.3467 -4129.59 ENERGY: 1381 3095.4631 4037.7988 5664.3985 13.0652 -108548.8967 4142.5026 0.0000 0.0000 0.0000 -91595.6684 0.0000 -91595.6684 -91595.6684 0.0000 -4369.6772 -4404.3596 369451.9076 -4369.6772 -4404.3596 PRESSURE: 1382 -4471.75 -55.1637 -82.8483 -55.1637 -4529.29 107.133 -82.8483 107.133 -4087.21 GPRESSURE: 1382 -4504.13 -62.953 -84.7723 -48.3962 -4569.68 107.245 -80.1407 103.769 -4125.35 ENERGY: 1382 3095.6022 4040.7250 5664.0312 13.0368 -108559.6332 4145.5737 0.0000 0.0000 0.0000 -91600.6643 0.0000 -91600.6643 -91600.6643 0.0000 -4362.7508 -4399.7179 369451.9076 -4362.7508 -4399.7179 PRESSURE: 1383 -4459.88 -60.949 -92.8891 -60.949 -4525.06 113.532 -92.8891 113.532 -4078.75 GPRESSURE: 1383 -4486.9 -67.705 -93.9891 -52.8528 -4568.31 111.131 -85.5403 112.524 -4117.33 ENERGY: 1383 3103.5910 4049.8273 5663.4308 13.0649 -108581.2781 4152.3949 0.0000 0.0000 0.0000 -91598.9692 0.0000 -91598.9692 -91598.9692 0.0000 -4354.5637 -4390.8457 369451.9076 -4354.5637 -4390.8457 LINE MINIMIZER BRACKET: DX 0.000419018 0.000838036 DU -4.99587 1.6951 DUDX -16487.1 -7201.71 11368 PRESSURE: 1384 -4466.31 -57.3824 -86.8274 -57.3824 -4526.82 109.641 -86.8274 109.641 -4083.04 GPRESSURE: 1384 -4497.4 -64.7396 -88.4398 -50.0733 -4569.16 108.792 -82.321 107.206 -4122.21 ENERGY: 1384 3097.4975 4043.7632 5663.7755 13.0343 -108568.1192 4148.1279 0.0000 0.0000 0.0000 -91601.9208 0.0000 -91601.9208 -91601.9208 0.0000 -4358.7237 -4396.2559 369451.9076 -4358.7237 -4396.2559 LINE MINIMIZER BRACKET: DX 0.000327137 0.000510899 DU -1.25649 2.95159 DUDX -7201.71 46.6877 11368 PRESSURE: 1385 -4466.8 -57.1578 -86.4453 -57.1578 -4527.02 109.373 -86.4453 109.373 -4083.38 GPRESSURE: 1385 -4498.06 -64.5575 -88.0904 -49.901 -4569.21 108.623 -82.1191 106.847 -4122.5 ENERGY: 1385 3097.2375 4043.4297 5663.7998 13.0338 -108567.2626 4147.8662 0.0000 0.0000 0.0000 -91601.8956 0.0000 -91601.8956 -91601.8956 0.0000 -4359.0679 -4396.5906 369451.9076 -4359.0679 -4396.5906 LINE MINIMIZER BRACKET: DX 3.27137e-05 0.000510899 DU -0.0252326 2.95159 DUDX -678.198 46.6877 11368 PRESSURE: 1386 -4466.36 -57.357 -86.7902 -57.357 -4526.84 109.614 -86.7902 109.614 -4083.07 GPRESSURE: 1386 -4497.46 -64.7179 -88.406 -50.0532 -4569.17 108.775 -82.3019 107.171 -4122.24 ENERGY: 1386 3097.4708 4043.7296 5663.7779 13.0342 -108568.0331 4148.1017 0.0000 0.0000 0.0000 -91601.9189 0.0000 -91601.9189 -91601.9189 0.0000 -4358.7572 -4396.2890 369451.9076 -4358.7572 -4396.2890 LINE MINIMIZER BRACKET: DX 3.27137e-06 0.000510899 DU -0.00187096 2.95159 DUDX -25.7505 46.6877 11368 LINE MINIMIZER REDUCING GRADIENT FROM 21730.2 TO 21.7302 PRESSURE: 1387 -4483.77 -53.5839 -83.3774 -53.5839 -4544.61 108.242 -83.3774 108.242 -4095.95 GPRESSURE: 1387 -4499.46 -60.5506 -85.6747 -48.0461 -4571.83 109.508 -78.8462 109.314 -4120.51 ENERGY: 1387 3099.9565 4043.9286 5663.4125 13.0172 -108581.3521 4151.1703 0.0000 0.0000 0.0000 -91609.8670 0.0000 -91609.8670 -91609.8670 0.0000 -4374.7778 -4397.2671 369451.9076 -4374.7778 -4397.2671 PRESSURE: 1388 -4502.88 -49.6697 -80.0354 -49.6697 -4564.07 106.874 -80.0354 106.874 -4110.68 GPRESSURE: 1388 -4501.76 -56.3274 -82.9733 -45.9817 -4574.64 110.213 -75.423 111.434 -4119.02 ENERGY: 1388 3105.0422 4045.0159 5663.0819 13.0156 -108594.8069 4154.4222 0.0000 0.0000 0.0000 -91614.2291 0.0000 -91614.2291 -91614.2291 0.0000 -4392.5406 -4398.4745 369451.9076 -4392.5406 -4398.4745 PRESSURE: 1389 -4545.69 -41.9231 -73.1307 -41.9231 -4607.89 104.113 -73.1307 104.113 -4145.14 GPRESSURE: 1389 -4506.77 -48.1822 -77.2421 -42.1782 -4580.5 111.504 -68.2433 115.562 -4116.25 ENERGY: 1389 3123.0419 4049.8465 5662.5252 13.0589 -108621.7643 4161.4859 0.0000 0.0000 0.0000 -91611.8059 0.0000 -91611.8059 -91611.8059 0.0000 -4432.9080 -4401.1743 369451.9076 -4432.9080 -4401.1743 LINE MINIMIZER BRACKET: DX 0.000452807 0.000905615 DU -4.36207 2.42314 DUDX -13632.5 -5519.99 10755.6 PRESSURE: 1390 -4516.68 -47.0662 -77.6749 -47.0662 -4578.12 105.982 -77.6749 105.982 -4121.57 GPRESSURE: 1390 -4503.45 -53.5536 -81.0243 -44.6699 -4576.6 110.699 -72.9835 112.876 -4118.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 3109.9362 4046.2478 5662.8789 13.0233 -108603.9182 4156.7170 0.0000 0.0000 0.0000 -91615.1150 0.0000 -91615.1150 -91615.1150 0.0000 -4405.4563 -4399.3810 369451.9076 -4405.4563 -4399.3810 LINE MINIMIZER BRACKET: DX 0.000304977 0.000600638 DU -0.885989 3.30913 DUDX -5519.99 -46.8899 10755.6 PRESSURE: 1391 -4519.43 -46.559 -77.2189 -46.559 -4580.93 105.767 -77.2189 105.767 -4123.76 GPRESSURE: 1391 -4503.75 -53.0178 -80.6474 -44.4224 -4576.94 110.756 -72.5105 113.12 -4117.87 ENERGY: 1391 3111.0397 4046.5377 5662.8408 13.0256 -108605.6695 4157.1790 0.0000 0.0000 0.0000 -91615.0468 0.0000 -91615.0468 -91615.0468 0.0000 -4408.0403 -4399.5195 369451.9076 -4408.0403 -4399.5195 LINE MINIMIZER BRACKET: DX 0.000304977 6.00638e-05 DU -0.885989 0.0682128 DUDX -5519.99 -46.8899 1031.94 PRESSURE: 1392 -4516.95 -47.025 -77.6242 -47.025 -4578.41 105.962 -77.6242 105.962 -4121.78 GPRESSURE: 1392 -4503.48 -53.5092 -80.9811 -44.6545 -4576.64 110.706 -72.9314 112.902 -4118.06 ENERGY: 1392 3110.0445 4046.2760 5662.8751 13.0235 -108604.0935 4156.7631 0.0000 0.0000 0.0000 -91615.1113 0.0000 -91615.1113 -91615.1113 0.0000 -4405.7136 -4399.3949 369451.9076 -4405.7136 -4399.3949 LINE MINIMIZER BRACKET: DX 0.000304977 6.00638e-06 DU -0.885989 0.00372802 DUDX -5519.99 -46.8899 61.0347 PRESSURE: 1393 -4516.71 -47.0622 -77.6706 -47.0622 -4578.15 105.982 -77.6706 105.982 -4121.59 GPRESSURE: 1393 -4503.46 -53.5494 -81.0207 -44.6687 -4576.61 110.701 -72.979 112.88 -4118.09 ENERGY: 1393 3109.9470 4046.2506 5662.8785 13.0233 -108603.9361 4156.7216 0.0000 0.0000 0.0000 -91615.1151 0.0000 -91615.1151 -91615.1151 0.0000 -4405.4824 -4399.3828 369451.9076 -4405.4824 -4399.3828 LINE MINIMIZER BRACKET: DX 6.00638e-07 5.40574e-06 DU -4.78859e-05 0.00377591 DUDX -46.8899 -36.0956 61.0347 PRESSURE: 1394 -4516.73 -47.0576 -77.6661 -47.0576 -4578.18 105.979 -77.6661 105.979 -4121.61 GPRESSURE: 1394 -4503.46 -53.5443 -81.0167 -44.6662 -4576.61 110.702 -72.9741 112.882 -4118.08 ENERGY: 1394 3109.9568 4046.2531 5662.8782 13.0233 -108603.9518 4156.7258 0.0000 0.0000 0.0000 -91615.1147 0.0000 -91615.1147 -91615.1147 0.0000 -4405.5055 -4399.3839 369451.9076 -4405.5055 -4399.3839 LINE MINIMIZER BRACKET: DX 6.00638e-07 5.40574e-07 DU -4.78859e-05 0.000398788 DUDX -46.8899 -36.0956 -26.3992 PRESSURE: 1395 -4516.71 -47.0622 -77.6706 -47.0622 -4578.15 105.982 -77.6706 105.982 -4121.59 GPRESSURE: 1395 -4503.46 -53.5494 -81.0207 -44.6687 -4576.61 110.701 -72.979 112.88 -4118.09 ENERGY: 1395 3109.9470 4046.2506 5662.8785 13.0233 -108603.9361 4156.7216 0.0000 0.0000 0.0000 -91615.1151 0.0000 -91615.1151 -91615.1151 0.0000 -4405.4824 -4399.3828 369451.9076 -4405.4824 -4399.3828 LINE MINIMIZER REDUCING GRADIENT FROM 19298.3 TO 19.2983 PRESSURE: 1396 -4510.79 -47.7742 -81.2381 -47.7742 -4577.74 108.151 -81.2381 108.151 -4126.36 GPRESSURE: 1396 -4499.78 -53.2493 -84.2976 -46.0474 -4575.37 109.349 -76.9659 111.528 -4123.88 ENERGY: 1396 3109.1446 4041.2660 5662.4626 12.9438 -108607.1087 4158.7234 0.0000 0.0000 0.0000 -91622.5684 0.0000 -91622.5684 -91622.5684 0.0000 -4404.9630 -4399.6736 369451.9076 -4404.9630 -4399.6736 PRESSURE: 1397 -4506.41 -48.4556 -84.8673 -48.4556 -4578.83 110.366 -84.8673 110.366 -4132.57 GPRESSURE: 1397 -4496.4 -52.9909 -87.5881 -47.476 -4574.31 107.979 -80.9621 110.149 -4129.85 ENERGY: 1397 3110.2886 4037.0377 5662.0793 12.8810 -108610.4350 4160.8744 0.0000 0.0000 0.0000 -91627.2739 0.0000 -91627.2739 -91627.2739 0.0000 -4405.9397 -4400.1864 369451.9076 -4405.9397 -4400.1864 PRESSURE: 1398 -4501.68 -49.5607 -92.0989 -49.5607 -4585.09 114.938 -92.0989 114.938 -4149.38 GPRESSURE: 1398 -4489.97 -52.4387 -93.9772 -50.2823 -4572.34 105.168 -88.7524 107.306 -4142.37 ENERGY: 1398 3118.4201 4030.8513 5661.4104 12.8056 -108617.2414 4165.6332 0.0000 0.0000 0.0000 -91628.1207 0.0000 -91628.1207 -91628.1207 0.0000 -4412.0520 -4401.5620 369451.9076 -4412.0520 -4401.5620 PRESSURE: 1399 -4508.47 -51.1906 -107.195 -51.1906 -4614.42 124.827 -107.195 124.827 -4199.65 GPRESSURE: 1399 -4478.51 -51.665 -106.765 -56.1751 -4569.49 99.4312 -104.257 101.466 -4168.87 ENERGY: 1399 3158.1198 4027.5689 5660.4622 12.8561 -108631.4586 4177.0463 0.0000 0.0000 0.0000 -91595.4054 0.0000 -91595.4054 -91595.4054 0.0000 -4440.8465 -4405.6204 369451.9076 -4440.8465 -4405.6204 LINE MINIMIZER BRACKET: DX 0.000928819 0.00185764 DU -0.846799 32.7154 DUDX -7024.78 5279.51 30034.4 PRESSURE: 1400 -4502.97 -49.0478 -89.0218 -49.0478 -4581.67 112.963 -89.0218 112.963 -4141.54 GPRESSURE: 1400 -4492.59 -52.5962 -91.2869 -49.0082 -4573.08 106.372 -85.4633 108.53 -4136.97 TIMING: 1400 CPU: 15.9379, 0.0109938/step Wall: 15.9379, 0.0109938/step, 0.00793994 hours remaining, 3767.773438 MB of memory 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 3113.9998 4033.1187 5661.6797 12.8296 -108614.2757 4163.5289 0.0000 0.0000 0.0000 -91629.1189 0.0000 -91629.1189 -91629.1189 0.0000 -4408.7280 -4400.8793 369451.9076 -4408.7280 -4400.8793 LINE MINIMIZER BRACKET: DX 0.000532797 0.000396022 DU -1.84499 0.998191 DUDX -7024.78 28.904 5279.51 PRESSURE: 1401 -4503.23 -48.9832 -88.6255 -48.9832 -4581.27 112.689 -88.6255 112.689 -4140.53 GPRESSURE: 1401 -4492.96 -52.6251 -90.9377 -48.8464 -4573.16 106.521 -85.0338 108.681 -4136.22 ENERGY: 1401 3113.5133 4033.4658 5661.7177 12.8337 -108613.8664 4163.2544 0.0000 0.0000 0.0000 -91629.0815 0.0000 -91629.0815 -91629.0815 0.0000 -4408.3440 -4400.7796 369451.9076 -4408.3440 -4400.7796 LINE MINIMIZER BRACKET: DX 5.32797e-05 0.000396022 DU -0.037454 0.998191 DUDX -676.855 28.904 5279.51 PRESSURE: 1402 -4502.99 -49.0472 -88.9822 -49.0472 -4581.64 112.927 -88.9822 112.927 -4141.44 GPRESSURE: 1402 -4492.62 -52.6048 -91.2526 -48.9978 -4573.09 106.378 -85.4201 108.536 -4136.9 ENERGY: 1402 3113.9500 4033.1530 5661.6835 12.8300 -108614.2362 4163.5014 0.0000 0.0000 0.0000 -91629.1183 0.0000 -91629.1183 -91629.1183 0.0000 -4408.6903 -4400.8711 369451.9076 -4408.6903 -4400.8711 LINE MINIMIZER BRACKET: DX 5.32797e-06 0.000396022 DU -0.000581328 0.998191 DUDX -41.7181 28.904 5279.51 PRESSURE: 1403 -4502.98 -49.0459 -89.016 -49.0459 -4581.67 112.961 -89.016 112.961 -4141.52 GPRESSURE: 1403 -4492.59 -52.595 -91.2816 -49.0053 -4573.08 106.374 -85.4572 108.532 -4136.96 ENERGY: 1403 3113.9946 4033.1223 5661.6801 12.8296 -108614.2710 4163.5261 0.0000 0.0000 0.0000 -91629.1184 0.0000 -91629.1184 -91629.1184 0.0000 -4408.7235 -4400.8779 369451.9076 -4408.7235 -4400.8779 LINE MINIMIZER BRACKET: DX 5.57918e-07 0.000396022 DU -0.00055476 0.998191 DUDX 21.4963 28.904 5279.51 PRESSURE: 1404 -4502.97 -49.0478 -89.0218 -49.0478 -4581.67 112.963 -89.0218 112.963 -4141.54 GPRESSURE: 1404 -4492.59 -52.5962 -91.2869 -49.0082 -4573.08 106.372 -85.4633 108.53 -4136.97 ENERGY: 1404 3113.9998 4033.1187 5661.6797 12.8296 -108614.2757 4163.5289 0.0000 0.0000 0.0000 -91629.1189 0.0000 -91629.1189 -91629.1189 0.0000 -4408.7280 -4400.8793 369451.9076 -4408.7280 -4400.8793 LINE MINIMIZER REDUCING GRADIENT FROM 27781.6 TO 27.7816 PRESSURE: 1405 -4505.99 -46.8952 -87.4913 -46.8952 -4579.71 117.869 -87.4913 117.869 -4127.01 GPRESSURE: 1405 -4502.43 -48.9434 -90.1399 -49.5592 -4572.1 106.271 -83.5811 107.749 -4124.37 ENERGY: 1405 3110.3081 4022.5430 5660.8188 12.8143 -108618.1914 4169.3312 0.0000 0.0000 0.0000 -91642.3760 0.0000 -91642.3760 -91642.3760 0.0000 -4404.2376 -4399.6334 369451.9076 -4404.2376 -4399.6334 PRESSURE: 1406 -4516.52 -44.7915 -85.9812 -44.7915 -4585.41 123.031 -85.9812 123.031 -4120.39 GPRESSURE: 1406 -4513.05 -45.5742 -88.8251 -50.4077 -4571.71 106.2 -81.5085 107.039 -4112.57 ENERGY: 1406 3117.1229 4016.2106 5660.1415 12.9114 -108622.4168 4176.0091 0.0000 0.0000 0.0000 -91640.0212 0.0000 -91640.0212 -91640.0212 0.0000 -4407.4392 -4399.1087 369451.9076 -4407.4392 -4399.1087 LINE MINIMIZER BRACKET: DX 0.000755341 0.000755341 DU -13.2571 2.35476 DUDX -27781.6 -7182.5 13534.9 PRESSURE: 1407 -4508.83 -46.1276 -86.9973 -46.1276 -4580.83 119.631 -86.9973 119.631 -4123.87 GPRESSURE: 1407 -4506.07 -47.7108 -89.7372 -49.7934 -4571.91 106.234 -82.915 107.485 -4120.23 ENERGY: 1407 3111.4880 4019.8537 5660.5617 12.8355 -108619.6573 4171.5582 0.0000 0.0000 0.0000 -91643.3602 0.0000 -91643.3602 -91643.3602 0.0000 -4404.5109 -4399.4005 369451.9076 -4404.5109 -4399.4005 LINE MINIMIZER BRACKET: DX 0.000263362 0.00049198 DU -0.984285 3.33905 DUDX -7182.5 25.9678 13534.9 LINE MINIMIZER REDUCING GRADIENT FROM 21795.8 TO 21.7958 PRESSURE: 1408 -4511.71 -45.0334 -89.8486 -45.0334 -4587.9 119.535 -89.8486 119.535 -4137.03 GPRESSURE: 1408 -4501.23 -47.5323 -90.8414 -50.273 -4569.82 108.333 -83.7145 109.371 -4120.16 ENERGY: 1408 3111.8940 4017.4612 5660.2256 12.8864 -108627.3633 4174.2191 0.0000 0.0000 0.0000 -91650.6770 0.0000 -91650.6770 -91650.6770 0.0000 -4412.2136 -4397.0682 369451.9076 -4412.2136 -4397.0682 PRESSURE: 1409 -4516.27 -43.9755 -92.8198 -43.9755 -4596.66 119.524 -92.8198 119.524 -4151.97 GPRESSURE: 1409 -4496.76 -47.4437 -92.0544 -50.8426 -4568.03 110.458 -84.6163 111.297 -4120.41 ENERGY: 1409 3115.0775 4015.9124 5659.9160 12.9474 -108635.2506 4177.0498 0.0000 0.0000 0.0000 -91654.3476 0.0000 -91654.3476 -91654.3476 0.0000 -4421.6360 -4395.0688 369451.9076 -4421.6360 -4395.0688 PRESSURE: 1410 -4530.02 -41.7845 -98.5815 -41.7845 -4618.63 119.654 -98.5815 119.654 -4186.84 GPRESSURE: 1410 -4488.52 -47.3498 -94.2435 -52.0633 -4564.7 114.692 -86.2135 115.168 -4121.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 3129.8039 4015.3475 5659.3755 13.0999 -108651.1220 4183.2350 0.0000 0.0000 0.0000 -91650.2602 0.0000 -91650.2602 -91650.2602 0.0000 -4445.1613 -4391.5894 369451.9076 -4445.1613 -4391.5894 LINE MINIMIZER BRACKET: DX 0.000423733 0.000847467 DU -3.67061 4.08743 DUDX -12941 -4063.14 13772 PRESSURE: 1411 -4518.85 -43.4764 -94.1703 -43.4764 -4601.13 119.534 -94.1703 119.534 -4159.4 GPRESSURE: 1411 -4494.78 -47.404 -92.594 -51.1047 -4567.21 111.425 -85.0158 112.178 -4120.64 ENERGY: 1411 3117.4602 4015.4854 5659.7832 12.9787 -108638.8652 4178.4016 0.0000 0.0000 0.0000 -91654.7562 0.0000 -91654.7562 -91654.7562 0.0000 -4426.4617 -4394.2085 369451.9076 -4426.4617 -4394.2085 LINE MINIMIZER BRACKET: DX 0.000193747 0.00065372 DU -0.408609 4.49604 DUDX -4063.14 4.48216 13772 LINE MINIMIZER REDUCING GRADIENT FROM 20723.7 TO 20.7237 PRESSURE: 1412 -4523.1 -44.1799 -93.5071 -44.1799 -4609.54 115.472 -93.5071 115.472 -4162.54 GPRESSURE: 1412 -4494.7 -49.1416 -90.6989 -51.9407 -4570.46 110.501 -82.9983 111.907 -4119.57 ENERGY: 1412 3119.2096 4015.1599 5659.4061 12.9759 -108649.4762 4180.6963 0.0000 0.0000 0.0000 -91662.0284 0.0000 -91662.0284 -91662.0284 0.0000 -4431.7268 -4394.9092 369451.9076 -4431.7268 -4394.9092 PRESSURE: 1413 -4528.8 -44.8105 -92.7409 -44.8105 -4619.51 111.351 -92.7409 111.351 -4167.13 GPRESSURE: 1413 -4494.83 -50.8946 -88.675 -52.7844 -4573.93 109.463 -80.8652 111.534 -4118.62 ENERGY: 1413 3122.9929 4015.5553 5659.0618 12.9977 -108660.2089 4183.1439 0.0000 0.0000 0.0000 -91666.4574 0.0000 -91666.4574 -91666.4574 0.0000 -4438.4795 -4395.7950 369451.9076 -4438.4795 -4395.7950 PRESSURE: 1414 -4544.45 -45.934 -91.1883 -45.934 -4643.63 103.33 -91.1883 103.33 -4180.75 GPRESSURE: 1414 -4495.57 -54.5059 -84.5805 -54.5587 -4581.06 107.463 -76.5429 110.879 -4117.2 ENERGY: 1414 3136.6618 4018.5193 5658.4717 13.1146 -108681.8877 4188.5120 0.0000 0.0000 0.0000 -91666.6082 0.0000 -91666.6082 -91666.6082 0.0000 -4456.2766 -4397.9468 369451.9076 -4456.2766 -4397.9468 PRESSURE: 1415 -4592.46 -47.673 -87.5611 -47.673 -4708.92 87.4243 -87.5611 87.4243 -4224.64 GPRESSURE: 1415 -4498.65 -62.2245 -75.6853 -58.5141 -4596.31 102.973 -67.2825 109.21 -4115.17 ENERGY: 1415 3188.4671 4033.2045 5657.6854 13.6412 -108725.8295 4201.2546 0.0000 0.0000 0.0000 -91631.5768 0.0000 -91631.5768 -91631.5768 0.0000 -4508.6712 -4403.3783 369451.9076 -4508.6712 -4403.3783 LINE MINIMIZER BRACKET: DX 0.00084307 0.00168614 DU -0.150882 35.0315 DUDX -6966.18 6852.65 34756.1 PRESSURE: 1416 -4536.1 -45.3959 -92.0148 -45.3959 -4631.16 107.264 -92.0148 107.264 -4173.39 GPRESSURE: 1416 -4495.12 -52.7123 -86.653 -53.6657 -4577.54 108.488 -78.7226 111.241 -4117.83 ENERGY: 1416 3128.9846 4016.7123 5658.7428 13.0454 -108671.2807 4185.8162 0.0000 0.0000 0.0000 -91667.9794 0.0000 -91667.9794 -91667.9794 0.0000 -4446.8824 -4396.8306 369451.9076 -4446.8824 -4396.8306 LINE MINIMIZER BRACKET: DX 0.000432264 0.000410806 DU -1.52205 1.37117 DUDX -6966.18 109.849 6852.65 PRESSURE: 1417 -4535.3 -45.3436 -92.0866 -45.3436 -4629.93 107.663 -92.0866 107.663 -4172.68 GPRESSURE: 1417 -4495.08 -52.5321 -86.8528 -53.5779 -4577.18 108.58 -78.9379 111.26 -4117.89 ENERGY: 1417 3128.2892 4016.5623 5658.7731 13.0395 -108670.1673 4185.5415 0.0000 0.0000 0.0000 -91667.9618 0.0000 -91667.9618 -91667.9618 0.0000 -4445.9715 -4396.7177 369451.9076 -4445.9715 -4396.7177 LINE MINIMIZER BRACKET: DX 4.32264e-05 0.000410806 DU -0.0176581 1.37117 DUDX -598.722 109.849 6852.65 PRESSURE: 1418 -4536.01 -45.3891 -92.017 -45.3891 -4631.02 107.304 -92.017 107.304 -4173.31 GPRESSURE: 1418 -4495.11 -52.692 -86.6688 -53.655 -4577.5 108.496 -78.7392 111.242 -4117.83 ENERGY: 1418 3128.9099 4016.6960 5658.7460 13.0447 -108671.1580 4185.7870 0.0000 0.0000 0.0000 -91667.9743 0.0000 -91667.9743 -91667.9743 0.0000 -4446.7803 -4396.8134 369451.9076 -4446.7803 -4396.8134 LINE MINIMIZER BRACKET: DX 4.58025e-06 0.000410806 DU -0.00512191 1.37117 DUDX 34.7537 109.849 6852.65 PRESSURE: 1419 -4536.1 -45.3959 -92.0148 -45.3959 -4631.16 107.264 -92.0148 107.264 -4173.39 GPRESSURE: 1419 -4495.12 -52.7123 -86.653 -53.6657 -4577.54 108.488 -78.7226 111.241 -4117.83 ENERGY: 1419 3128.9846 4016.7123 5658.7428 13.0454 -108671.2807 4185.8162 0.0000 0.0000 0.0000 -91667.9794 0.0000 -91667.9794 -91667.9794 0.0000 -4446.8824 -4396.8306 369451.9076 -4446.8824 -4396.8306 LINE MINIMIZER REDUCING GRADIENT FROM 23364.5 TO 23.3645 PRESSURE: 1420 -4501.61 -44.2552 -90.5367 -44.2552 -4604.62 105.338 -90.5367 105.338 -4157.94 GPRESSURE: 1420 -4480.13 -48.8847 -89.9624 -49.1419 -4570.87 110.969 -83.0759 114.798 -4126.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 3124.1534 4019.2531 5658.0056 13.0885 -108684.2576 4189.7402 0.0000 0.0000 0.0000 -91680.0168 0.0000 -91680.0168 -91680.0168 0.0000 -4421.3900 -4392.4960 369451.9076 -4421.3900 -4392.4960 PRESSURE: 1421 -4473.26 -42.8794 -89.1229 -42.8794 -4584.26 103.749 -89.1229 103.749 -4149.06 GPRESSURE: 1421 -4465.77 -45.1523 -93.1454 -44.7077 -4564.37 113.557 -87.3354 118.485 -4135.76 ENERGY: 1421 3128.2609 4024.6293 5657.3891 13.2029 -108697.5132 4194.3682 0.0000 0.0000 0.0000 -91679.6629 0.0000 -91679.6629 -91679.6629 0.0000 -4402.1911 -4388.6342 369451.9076 -4402.1911 -4388.6342 LINE MINIMIZER BRACKET: DX 0.000776159 0.000776159 DU -12.0374 0.353969 DUDX -23364.5 -7458.06 8520.19 PRESSURE: 1422 -4487.52 -43.6339 -89.8889 -43.6339 -4594.2 104.553 -89.8889 104.553 -4153.03 GPRESSURE: 1422 -4473.33 -47.1103 -91.5067 -47.0408 -4567.73 112.177 -85.1205 116.524 -4130.87 ENERGY: 1422 3124.9736 4021.4332 5657.7001 13.1335 -108690.4900 4191.8310 0.0000 0.0000 0.0000 -91681.4185 0.0000 -91681.4185 -91681.4185 0.0000 -4411.5834 -4390.6415 369451.9076 -4411.5834 -4390.6415 LINE MINIMIZER BRACKET: DX 0.000365717 0.000410443 DU -1.40167 1.75564 DUDX -7458.06 60.586 8520.19 PRESSURE: 1423 -4488.86 -43.6994 -89.9649 -43.6994 -4595.16 104.653 -89.9649 104.653 -4153.45 GPRESSURE: 1423 -4473.99 -47.287 -91.3638 -47.2505 -4568.02 112.08 -84.9286 116.374 -4130.42 ENERGY: 1423 3124.8022 4021.1869 5657.7294 13.1283 -108689.8521 4191.6148 0.0000 0.0000 0.0000 -91681.3905 0.0000 -91681.3905 -91681.3905 0.0000 -4412.4888 -4390.8100 369451.9076 -4412.4888 -4390.8100 LINE MINIMIZER BRACKET: DX 3.65717e-05 0.000410443 DU -0.0280422 1.75564 DUDX -692.29 60.586 8520.19 PRESSURE: 1424 -4487.65 -43.6426 -89.8979 -43.6426 -4594.29 104.569 -89.8979 104.569 -4153.07 GPRESSURE: 1424 -4473.39 -47.1298 -91.4935 -47.0639 -4567.75 112.174 -85.1025 116.516 -4130.82 ENERGY: 1424 3124.9556 4021.4083 5657.7030 13.1330 -108690.4242 4191.8094 0.0000 0.0000 0.0000 -91681.4150 0.0000 -91681.4150 -91681.4150 0.0000 -4411.6712 -4390.6562 369451.9076 -4411.6712 -4390.6562 LINE MINIMIZER BRACKET: DX 3.65717e-06 0.000410443 DU -0.00354058 1.75564 DUDX -14.7059 60.586 8520.19 LINE MINIMIZER REDUCING GRADIENT FROM 25414.9 TO 25.4149 PRESSURE: 1425 -4479.73 -48.6046 -85.1637 -48.6046 -4585.84 105.141 -85.1637 105.141 -4139.81 GPRESSURE: 1425 -4477.34 -50.387 -88.5573 -51.6165 -4572.75 110.697 -83.187 115.517 -4128.32 ENERGY: 1425 3118.7874 4023.9533 5657.3706 13.0835 -108696.7494 4194.4576 0.0000 0.0000 0.0000 -91689.0970 0.0000 -91689.0970 -91689.0970 0.0000 -4401.7946 -4392.8057 369451.9076 -4401.7946 -4392.8057 PRESSURE: 1426 -4473.49 -53.6765 -80.4942 -53.6765 -4579.11 105.815 -80.4942 105.815 -4128.4 GPRESSURE: 1426 -4481.5 -53.7823 -85.6777 -56.3093 -4577.89 109.29 -81.3343 114.587 -4126.04 ENERGY: 1426 3115.0338 4027.2917 5657.0651 13.0419 -108703.1857 4197.2927 0.0000 0.0000 0.0000 -91693.4605 0.0000 -91693.4605 -91693.4605 0.0000 -4393.6660 -4395.1455 369451.9076 -4393.6660 -4395.1455 PRESSURE: 1427 -4466.01 -63.9019 -70.8426 -63.9019 -4570.64 107.173 -70.8426 107.173 -4110.52 GPRESSURE: 1427 -4490.44 -60.7328 -79.5572 -65.87 -4588.43 106.386 -77.3202 112.631 -4121.58 ENERGY: 1427 3114.7744 4036.3498 5656.5350 12.9827 -108716.1588 4203.5443 0.0000 0.0000 0.0000 -91691.9727 0.0000 -91691.9727 -91691.9727 0.0000 -4382.3931 -4400.1538 369451.9076 -4382.3931 -4400.1538 LINE MINIMIZER BRACKET: DX 0.000368851 0.000737702 DU -4.36343 1.48772 DUDX -16333.2 -7236.75 11016.9 PRESSURE: 1428 -4469.82 -57.6622 -76.7268 -57.6622 -4575.05 106.288 -76.7268 106.288 -4120.64 GPRESSURE: 1428 -4484.96 -56.4782 -83.2991 -60.0213 -4582.02 108.109 -79.7722 113.779 -4124.29 ENERGY: 1428 3113.7812 4030.4556 5656.8450 13.0150 -108708.2772 4199.6434 0.0000 0.0000 0.0000 -91694.5369 0.0000 -91694.5369 -91694.5369 0.0000 -4388.5042 -4397.0899 369451.9076 -4388.5042 -4397.0899 LINE MINIMIZER BRACKET: DX 0.000288464 0.000449238 DU -1.07649 2.56421 DUDX -7236.75 -110.14 11016.9 PRESSURE: 1429 -4469.35 -58.2807 -76.147 -58.2807 -4574.55 106.356 -76.147 106.356 -4119.54 GPRESSURE: 1429 -4485.52 -56.8968 -82.9337 -60.6003 -4582.7 107.919 -79.5368 113.647 -4124.04 ENERGY: 1429 3113.7191 4030.9921 5656.8122 13.0112 -108709.0910 4200.0202 0.0000 0.0000 0.0000 -91694.5362 0.0000 -91694.5362 -91694.5362 0.0000 -4387.8118 -4397.4175 369451.9076 -4387.8118 -4397.4175 LINE MINIMIZER BRACKET: DX 0.000288464 4.49238e-05 DU -1.07649 0.000735154 DUDX -7236.75 -110.14 1000.9 LINE MINIMIZER REDUCING GRADIENT FROM 23575.9 TO 23.5759 PRESSURE: 1430 -4465.74 -50.8786 -75.9898 -50.8786 -4568.85 106.979 -75.9898 106.979 -4114.97 GPRESSURE: 1430 -4481.08 -49.17 -82.6888 -54.0029 -4579.65 106.353 -79.9735 111.841 -4120.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 3111.1253 4033.7077 5656.4580 12.9235 -108717.8289 4202.1570 0.0000 0.0000 0.0000 -91701.4574 0.0000 -91701.4574 -91701.4574 0.0000 -4383.1862 -4393.6407 369451.9076 -4383.1862 -4393.6407 PRESSURE: 1431 -4463.89 -43.4657 -75.7977 -43.4657 -4564.99 107.705 -75.7977 107.705 -4112.25 GPRESSURE: 1431 -4476.94 -41.4791 -82.3843 -47.4418 -4576.89 104.816 -80.3635 110.063 -4116.63 ENERGY: 1431 3110.9401 4037.2265 5656.1337 12.8531 -108726.7754 4204.4762 0.0000 0.0000 0.0000 -91705.1458 0.0000 -91705.1458 -91705.1458 0.0000 -4380.3768 -4390.1539 369451.9076 -4380.3768 -4390.1539 PRESSURE: 1432 -4465.15 -28.5453 -75.3901 -28.5453 -4562.36 109.381 -75.3901 109.381 -4111.77 GPRESSURE: 1432 -4469.19 -26.1355 -81.6787 -34.3295 -4571.79 101.754 -81.0975 106.481 -4109.82 ENERGY: 1432 3117.8015 4046.6716 5655.5746 12.7646 -108744.8818 4209.6820 0.0000 0.0000 0.0000 -91702.3875 0.0000 -91702.3875 -91702.3875 0.0000 -4379.7607 -4383.5987 369451.9076 -4379.7607 -4383.5987 LINE MINIMIZER BRACKET: DX 0.000370491 0.000740981 DU -3.68832 2.75821 DUDX -14489.4 -5389.7 12868.3 PRESSURE: 1433 -4463.59 -39.0369 -75.7252 -39.0369 -4563.64 108.161 -75.7252 108.161 -4111.48 GPRESSURE: 1433 -4474.59 -36.9081 -82.2377 -43.5332 -4575.46 103.898 -80.63 108.996 -4114.64 ENERGY: 1433 3111.9647 4039.6857 5655.9559 12.8197 -108732.1675 4205.9359 0.0000 0.0000 0.0000 -91705.8057 0.0000 -91705.8057 -91705.8057 0.0000 -4379.5709 -4388.2290 369451.9076 -4379.5709 -4388.2290 LINE MINIMIZER BRACKET: DX 0.000219141 0.00052184 DU -0.659915 3.41813 DUDX -5389.7 1.16088 12868.3 LINE MINIMIZER REDUCING GRADIENT FROM 19211.1 TO 19.2111 PRESSURE: 1434 -4471.91 -41.967 -74.2617 -41.967 -4568.83 108.662 -74.2617 108.662 -4119.02 GPRESSURE: 1434 -4478.28 -39.4797 -81.026 -45.7146 -4578.37 105.481 -78.6526 109.884 -4121.02 ENERGY: 1434 3112.4609 4041.2114 5655.6383 12.8014 -108741.8804 4207.5778 0.0000 0.0000 0.0000 -91712.1906 0.0000 -91712.1906 -91712.1906 0.0000 -4386.5862 -4392.5585 369451.9076 -4386.5862 -4392.5585 PRESSURE: 1435 -4481.63 -44.8918 -72.7752 -44.8918 -4575.39 109.201 -72.7752 109.201 -4128.07 GPRESSURE: 1435 -4482.22 -42.0942 -79.7432 -47.9355 -4581.4 107.05 -76.6145 110.755 -4127.63 ENERGY: 1435 3114.9705 4043.4705 5655.3493 12.8037 -108751.7187 4209.3535 0.0000 0.0000 0.0000 -91715.7713 0.0000 -91715.7713 -91715.7713 0.0000 -4395.0306 -4397.0859 369451.9076 -4395.0306 -4397.0859 PRESSURE: 1436 -4504.57 -50.5829 -69.805 -50.5829 -4592.43 110.463 -69.805 110.463 -4150.4 GPRESSURE: 1436 -4490.11 -47.3186 -77.0216 -52.3756 -4587.62 110.221 -72.401 112.531 -4141.28 ENERGY: 1436 3126.0401 4050.1831 5654.8570 12.8704 -108771.3886 4213.3186 0.0000 0.0000 0.0000 -91714.1194 0.0000 -91714.1194 -91714.1194 0.0000 -4415.7993 -4406.3365 369451.9076 -4415.7993 -4406.3365 LINE MINIMIZER BRACKET: DX 0.000409847 0.000819694 DU -3.58067 1.65187 DUDX -12198.9 -5176.51 8905.26 PRESSURE: 1437 -4489.28 -46.9694 -71.7857 -46.9694 -4580.93 109.598 -71.7857 109.598 -4135.43 GPRESSURE: 1437 -4484.99 -43.9787 -78.8699 -49.541 -4583.63 108.159 -75.1958 111.357 -4132.46 ENERGY: 1437 3118.0244 4045.5496 5655.1589 12.8182 -108758.7694 4210.7161 0.0000 0.0000 0.0000 -91716.5022 0.0000 -91716.5022 -91716.5022 0.0000 -4401.8792 -4400.3573 369451.9076 -4401.8792 -4400.3573 LINE MINIMIZER BRACKET: DX 0.000295002 0.000524692 DU -0.730891 2.38276 DUDX -5176.51 -115.075 8905.26 PRESSURE: 1438 -4490.72 -47.3408 -71.5869 -47.3408 -4581.96 109.691 -71.5869 109.691 -4136.83 GPRESSURE: 1438 -4485.5 -44.3171 -78.6874 -49.8313 -4584 108.378 -74.9183 111.484 -4133.34 ENERGY: 1438 3118.6770 4045.9591 5655.1266 12.8219 -108760.0244 4210.9660 0.0000 0.0000 0.0000 -91716.4738 0.0000 -91716.4738 -91716.4738 0.0000 -4403.1686 -4400.9436 369451.9076 -4403.1686 -4400.9436 LINE MINIMIZER BRACKET: DX 0.000295002 5.24692e-05 DU -0.730891 0.0283495 DUDX -5176.51 -115.075 785.966 PRESSURE: 1439 -4489.42 -47.0059 -71.766 -47.0059 -4581.04 109.614 -71.766 109.614 -4135.59 GPRESSURE: 1439 -4485.04 -44.0117 -78.8518 -49.5692 -4583.67 108.188 -75.1685 111.378 -4132.56 ENERGY: 1439 3118.0881 4045.5900 5655.1557 12.8185 -108758.9044 4210.7410 0.0000 0.0000 0.0000 -91716.5110 0.0000 -91716.5110 -91716.5110 0.0000 -4402.0171 -4400.4256 369451.9076 -4402.0171 -4400.4256 LINE MINIMIZER BRACKET: DX 5.24692e-06 4.72223e-05 DU -0.00881227 0.0371617 DUDX -115.075 -25.0054 785.966 PRESSURE: 1440 -4489.55 -47.0345 -71.7583 -47.0345 -4581.13 109.621 -71.7583 109.621 -4135.69 GPRESSURE: 1440 -4485.08 -44.0379 -78.8455 -49.5905 -4583.71 108.205 -75.1539 111.386 -4132.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 3118.1458 4045.6265 5655.1527 12.8188 -108759.0090 4210.7634 0.0000 0.0000 0.0000 -91716.5017 0.0000 -91716.5017 -91716.5017 0.0000 -4402.1238 -4400.4695 369451.9076 -4402.1238 -4400.4695 LINE MINIMIZER BRACKET: DX 5.24692e-06 4.72223e-06 DU -0.00881227 0.00932181 DUDX -115.075 -25.0054 56.0645 PRESSURE: 1441 -4489.44 -47.009 -71.7659 -47.009 -4581.05 109.615 -71.7659 109.615 -4135.6 GPRESSURE: 1441 -4485.04 -44.0146 -78.8517 -49.5716 -4583.68 108.19 -75.1679 111.379 -4132.57 ENERGY: 1441 3118.0939 4045.5937 5655.1554 12.8185 -108758.9168 4210.7433 0.0000 0.0000 0.0000 -91716.5121 0.0000 -91716.5121 -91716.5121 0.0000 -4402.0299 -4400.4322 369451.9076 -4402.0299 -4400.4322 LINE MINIMIZER BRACKET: DX 4.72223e-07 4.25001e-06 DU -0.0010761 0.0103979 DUDX -25.0054 -16.9019 56.0645 LINE MINIMIZER REDUCING GRADIENT FROM 17856.6 TO 17.8566 PRESSURE: 1442 -4486.24 -49.5363 -70.7936 -49.5363 -4582.33 108.469 -70.7936 108.469 -4133.23 GPRESSURE: 1442 -4484.95 -46.445 -77.2063 -51.697 -4587.59 106.837 -72.6684 110.122 -4131.97 ENERGY: 1442 3116.3313 4043.9892 5654.8798 12.8639 -108763.1209 4212.3098 0.0000 0.0000 0.0000 -91722.7468 0.0000 -91722.7468 -91722.7468 0.0000 -4400.5977 -4401.5038 369451.9076 -4400.5977 -4401.5038 PRESSURE: 1443 -4484.38 -52.0266 -69.9135 -52.0266 -4584.85 107.3 -69.9135 107.3 -4132.11 GPRESSURE: 1443 -4485.17 -48.8668 -75.6523 -53.8176 -4591.67 105.458 -70.2573 108.854 -4131.54 ENERGY: 1443 3115.9483 4043.0381 5654.6261 12.9198 -108767.4897 4213.9945 0.0000 0.0000 0.0000 -91726.9629 0.0000 -91726.9629 -91726.9629 0.0000 -4400.4490 -4402.7933 369451.9076 -4400.4490 -4402.7933 PRESSURE: 1444 -4483.8 -56.8656 -68.1708 -56.8656 -4593.29 104.732 -68.1708 104.732 -4133.62 GPRESSURE: 1444 -4485.71 -53.6632 -72.5444 -58.0082 -4599.92 102.455 -65.4387 106.103 -4131.11 ENERGY: 1444 3119.3239 4043.0956 5654.1845 13.0630 -108776.3142 4217.7284 0.0000 0.0000 0.0000 -91728.9187 0.0000 -91728.9187 -91728.9187 0.0000 -4403.5688 -4405.5823 369451.9076 -4403.5688 -4405.5823 PRESSURE: 1445 -4495.83 -66.2876 -64.445 -66.2876 -4623.66 99.5168 -64.445 99.5168 -4150.92 GPRESSURE: 1445 -4487.71 -63.3817 -65.993 -66.5448 -4616.83 96.3547 -55.5154 100.613 -4131.36 ENERGY: 1445 3142.6967 4051.0469 5653.5657 13.4759 -108794.3545 4226.7329 0.0000 0.0000 0.0000 -91706.8363 0.0000 -91706.8363 -91706.8363 0.0000 -4423.4720 -4411.9667 369451.9076 -4423.4720 -4411.9667 LINE MINIMIZER BRACKET: DX 0.000825951 0.0016519 DU -1.95583 22.0824 DUDX -7520.31 2851.48 23763.1 PRESSURE: 1446 -4483.57 -55.5672 -68.6453 -55.5672 -4590.56 105.404 -68.6453 105.404 -4132.73 GPRESSURE: 1446 -4485.58 -52.3658 -73.3967 -56.8753 -4597.68 103.245 -66.7544 106.821 -4131.19 ENERGY: 1446 3117.8532 4042.8205 5654.2964 13.0197 -108773.9152 4216.6594 0.0000 0.0000 0.0000 -91729.2660 0.0000 -91729.2660 -91729.2660 0.0000 -4402.2890 -4404.8175 369451.9076 -4402.2890 -4404.8175 LINE MINIMIZER BRACKET: DX 0.000600335 0.000225615 DU -2.3031 0.347265 DUDX -7520.31 14.2391 2851.48 LINE MINIMIZER REDUCING GRADIENT FROM 18316.1 TO 18.3161 PRESSURE: 1447 -4482.11 -56.0809 -79.7175 -56.0809 -4588.34 111.901 -79.7175 111.901 -4136.88 GPRESSURE: 1447 -4483.17 -53.4868 -81.9904 -58.007 -4593.3 110.52 -77.5724 111.675 -4137.7 ENERGY: 1447 3114.2552 4038.4709 5653.8718 13.1165 -108777.3238 4218.9269 0.0000 0.0000 0.0000 -91738.6826 0.0000 -91738.6826 -91738.6826 0.0000 -4402.4421 -4404.7249 369451.9076 -4402.4421 -4404.7249 PRESSURE: 1448 -4485.37 -56.4344 -90.7731 -56.4344 -4590.92 118.414 -90.7731 118.414 -4146.06 GPRESSURE: 1448 -4481.28 -54.6055 -90.497 -59.1048 -4589.37 117.792 -88.2921 116.52 -4144.87 ENERGY: 1448 3117.8712 4036.6700 5653.5685 13.2640 -108780.8857 4221.6805 0.0000 0.0000 0.0000 -91737.8316 0.0000 -91737.8316 -91737.8316 0.0000 -4407.4515 -4405.1726 369451.9076 -4407.4515 -4405.1726 LINE MINIMIZER BRACKET: DX 0.000796983 0.000796983 DU -9.41658 0.850941 DUDX -18316.1 -5498.63 7367.48 PRESSURE: 1449 -4482.8 -56.2262 -84.3815 -56.2262 -4588.89 114.593 -84.3815 114.593 -4140.16 GPRESSURE: 1449 -4482.22 -53.9306 -85.5971 -58.4488 -4591.66 113.528 -82.1034 113.671 -4140.67 ENERGY: 1449 3114.8902 4037.4069 5653.7300 13.1721 -108778.7964 4220.0195 0.0000 0.0000 0.0000 -91739.5778 0.0000 -91739.5778 -91739.5778 0.0000 -4403.9492 -4404.8469 369451.9076 -4403.9492 -4404.8469 LINE MINIMIZER BRACKET: DX 0.000333696 0.000463287 DU -0.895231 1.74617 DUDX -5498.63 -118.245 7367.48 PRESSURE: 1450 -4482.98 -56.2665 -85.0422 -56.2665 -4589.05 114.974 -85.0422 114.974 -4140.68 GPRESSURE: 1450 -4482.11 -54.0159 -86.1116 -58.5316 -4591.45 113.952 -82.7451 113.957 -4141.09 TIMING: 1450 CPU: 16.4879, 0.0109997/step Wall: 16.4879, 0.0109997/step, 0.00779143 hours remaining, 3767.773438 MB of memory 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 3115.0784 4037.2945 5653.7119 13.1805 -108779.0112 4220.1780 0.0000 0.0000 0.0000 -91739.5679 0.0000 -91739.5679 -91739.5679 0.0000 -4404.2343 -4404.8804 369451.9076 -4404.2343 -4404.8804 LINE MINIMIZER BRACKET: DX 0.000333696 4.63287e-05 DU -0.895231 0.00991582 DUDX -5498.63 -118.245 629.536 PRESSURE: 1451 -4482.83 -56.2343 -84.5066 -56.2343 -4588.93 114.658 -84.5066 114.658 -4140.27 GPRESSURE: 1451 -4482.2 -53.9469 -85.6967 -58.4647 -4591.64 113.602 -82.2252 113.72 -4140.76 ENERGY: 1451 3114.9219 4037.3862 5653.7267 13.1736 -108778.8468 4220.0476 0.0000 0.0000 0.0000 -91739.5908 0.0000 -91739.5908 -91739.5908 0.0000 -4404.0116 -4404.8655 369451.9076 -4404.0116 -4404.8655 LINE MINIMIZER BRACKET: DX 8.24335e-06 3.80854e-05 DU -0.013033 0.0229488 DUDX -118.245 14.8414 629.536 LINE MINIMIZER REDUCING GRADIENT FROM 20556.4 TO 20.5564 PRESSURE: 1452 -4487.1 -57.2642 -84.1308 -57.2642 -4590.02 112.739 -84.1308 112.739 -4142.74 GPRESSURE: 1452 -4480.56 -55.8866 -84.1068 -60.3193 -4588.03 111.564 -81.3352 110.267 -4139.06 ENERGY: 1452 3114.8998 4034.1959 5653.5823 13.1195 -108782.8071 4221.2782 0.0000 0.0000 0.0000 -91745.7314 0.0000 -91745.7314 -91745.7314 0.0000 -4406.6186 -4402.5528 369451.9076 -4406.6186 -4402.5528 PRESSURE: 1453 -4492.7 -58.2005 -83.9347 -58.2005 -4592.48 110.879 -83.9347 110.879 -4146.79 GPRESSURE: 1453 -4479.09 -57.7657 -82.6315 -62.1033 -4584.58 109.588 -80.5598 106.87 -4137.7 ENERGY: 1453 3116.8401 4031.7565 5653.4689 13.0860 -108786.8755 4222.6459 0.0000 0.0000 0.0000 -91749.0782 0.0000 -91749.0782 -91749.0782 0.0000 -4410.6575 -4400.4570 369451.9076 -4410.6575 -4400.4570 PRESSURE: 1454 -4507.93 -59.9519 -83.7436 -59.9519 -4601.26 107.199 -83.7436 107.199 -4159.48 GPRESSURE: 1454 -4476.59 -61.4986 -79.671 -65.6352 -4577.92 105.699 -79.0203 100.12 -4135.82 ENERGY: 1454 3126.6271 4029.1268 5653.3351 13.0808 -108795.2061 4225.8038 0.0000 0.0000 0.0000 -91747.2324 0.0000 -91747.2324 -91747.2324 0.0000 -4422.8875 -4396.7747 369451.9076 -4422.8875 -4396.7747 LINE MINIMIZER BRACKET: DX 0.000370344 0.000740687 DU -3.34681 1.84578 DUDX -12869 -5163.55 10310.8 PRESSURE: 1455 -4497.2 -58.8419 -83.8724 -58.8419 -4594.86 109.69 -83.8724 109.69 -4150.37 GPRESSURE: 1455 -4478.13 -59.0603 -81.6652 -63.3368 -4582.3 108.325 -80.0709 104.647 -4136.92 ENERGY: 1455 3119.2593 4030.5347 5653.4099 13.0750 -108789.6373 4223.6471 0.0000 0.0000 0.0000 -91749.7113 0.0000 -91749.7113 -91749.7113 0.0000 -4414.1443 -4399.1175 369451.9076 -4414.1443 -4399.1175 LINE MINIMIZER BRACKET: DX 0.000249792 0.000490896 DU -0.633081 2.47886 DUDX -5163.55 45.2081 10310.8 PRESSURE: 1456 -4496.72 -58.78 -83.8798 -58.78 -4594.62 109.82 -83.8798 109.82 -4150.01 GPRESSURE: 1456 -4478.23 -58.9339 -81.7647 -63.2129 -4582.55 108.462 -80.1231 104.881 -4137.02 ENERGY: 1456 3118.9770 4030.6415 5653.4152 13.0757 -108789.3753 4223.5441 0.0000 0.0000 0.0000 -91749.7218 0.0000 -91749.7218 -91749.7218 0.0000 -4413.7835 -4399.2645 369451.9076 -4413.7835 -4399.2645 LINE MINIMIZER BRACKET: DX 0.000224812 2.49792e-05 DU -0.643557 0.0104758 DUDX -5163.55 -476.189 45.2081 PRESSURE: 1457 -4496.85 -58.8045 -83.8777 -58.8045 -4594.69 109.789 -83.8777 109.789 -4150.11 GPRESSURE: 1457 -4478.2 -58.9752 -81.7379 -63.2541 -4582.48 108.429 -80.1092 104.821 -4137 ENERGY: 1457 3119.0512 4030.6128 5653.4137 13.0755 -108789.4462 4223.5714 0.0000 0.0000 0.0000 -91749.7216 0.0000 -91749.7216 -91749.7216 0.0000 -4413.8802 -4399.2266 369451.9076 -4413.8802 -4399.2266 LINE MINIMIZER BRACKET: DX 0.000224812 6.64091e-06 DU -0.643557 0.000188103 DUDX -5163.55 -476.189 -337.606 PRESSURE: 1458 -4496.72 -58.78 -83.8798 -58.78 -4594.62 109.82 -83.8798 109.82 -4150.01 GPRESSURE: 1458 -4478.23 -58.9339 -81.7647 -63.2129 -4582.55 108.462 -80.1231 104.881 -4137.02 ENERGY: 1458 3118.9770 4030.6415 5653.4152 13.0757 -108789.3753 4223.5441 0.0000 0.0000 0.0000 -91749.7218 0.0000 -91749.7218 -91749.7218 0.0000 -4413.7835 -4399.2645 369451.9076 -4413.7835 -4399.2645 LINE MINIMIZER REDUCING GRADIENT FROM 17959.3 TO 17.9593 PRESSURE: 1459 -4503.16 -57.1143 -85.9145 -57.1143 -4603.66 110.634 -85.9145 110.634 -4154.17 GPRESSURE: 1459 -4480.43 -57.5782 -82.3243 -62.0284 -4588.65 110.175 -80.769 105.503 -4136.3 ENERGY: 1459 3120.8463 4028.2755 5653.2600 13.0281 -108795.5639 4224.5441 0.0000 0.0000 0.0000 -91755.6099 0.0000 -91755.6099 -91755.6099 0.0000 -4420.3327 -4401.7947 369451.9076 -4420.3327 -4401.7947 PRESSURE: 1460 -4510.68 -55.4776 -87.9868 -55.4776 -4613.85 111.51 -87.9868 111.51 -4159.54 GPRESSURE: 1460 -4482.68 -56.2746 -82.8911 -60.8825 -4594.84 111.909 -81.4155 106.142 -4135.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 3124.4793 4026.4887 5653.1273 12.9928 -108801.7592 4225.6666 0.0000 0.0000 0.0000 -91759.0044 0.0000 -91759.0044 -91759.0044 0.0000 -4428.0250 -4404.3998 369451.9076 -4428.0250 -4404.3998 PRESSURE: 1461 -4528.84 -52.0394 -92.2177 -52.0394 -4637.5 113.48 -92.2177 113.48 -4174.03 GPRESSURE: 1461 -4487.21 -53.5733 -84.0043 -58.4639 -4607.3 115.45 -82.6925 107.488 -4134.86 ENERGY: 1461 3137.0406 4024.6556 5652.9290 12.9587 -108814.1271 4228.2879 0.0000 0.0000 0.0000 -91758.2553 0.0000 -91758.2553 -91758.2553 0.0000 -4446.7899 -4409.7896 369451.9076 -4446.7899 -4409.7896 LINE MINIMIZER BRACKET: DX 0.000394704 0.000789407 DU -3.39455 0.749192 DUDX -11738 -5507.84 6986.98 PRESSURE: 1462 -4517.79 -54.0337 -89.7522 -54.0337 -4623.36 112.282 -89.7522 112.282 -4165.01 GPRESSURE: 1462 -4484.48 -55.1327 -83.3438 -59.8643 -4600.1 113.375 -81.9386 106.669 -4135.17 ENERGY: 1462 3128.9729 4025.4229 5653.0318 12.9723 -108806.9534 4226.7226 0.0000 0.0000 0.0000 -91759.8309 0.0000 -91759.8309 -91759.8309 0.0000 -4435.3891 -4406.5821 369451.9076 -4435.3891 -4406.5821 LINE MINIMIZER BRACKET: DX 0.000336689 0.000452718 DU -0.826436 1.57563 DUDX -5507.84 -184.392 6986.98 PRESSURE: 1463 -4518.85 -53.8592 -89.9859 -53.8592 -4624.66 112.382 -89.9859 112.382 -4165.79 GPRESSURE: 1463 -4484.77 -54.9989 -83.4 -59.7482 -4600.77 113.567 -82.0044 106.734 -4135.08 ENERGY: 1463 3129.6751 4025.3118 5653.0202 12.9702 -108807.6424 4226.8716 0.0000 0.0000 0.0000 -91759.7936 0.0000 -91759.7936 -91759.7936 0.0000 -4436.4325 -4406.8706 369451.9076 -4436.4325 -4406.8706 LINE MINIMIZER BRACKET: DX 0.000336689 4.52718e-05 DU -0.826436 0.0373264 DUDX -5507.84 -184.392 532.178 PRESSURE: 1464 -4517.9 -54.0224 -89.77 -54.0224 -4623.48 112.295 -89.77 112.295 -4165.08 GPRESSURE: 1464 -4484.51 -55.1261 -83.3438 -59.8587 -4600.16 113.398 -81.9398 106.678 -4135.15 ENERGY: 1464 3129.0421 4025.4114 5653.0306 12.9721 -108807.0187 4226.7374 0.0000 0.0000 0.0000 -91759.8250 0.0000 -91759.8250 -91759.8250 0.0000 -4435.4890 -4406.6072 369451.9076 -4435.4890 -4406.6072 LINE MINIMIZER BRACKET: DX 0.000336689 4.52718e-06 DU -0.826436 0.00586202 DUDX -5507.84 -184.392 -112.773 PRESSURE: 1465 -4517.79 -54.0337 -89.7522 -54.0337 -4623.36 112.282 -89.7522 112.282 -4165.01 GPRESSURE: 1465 -4484.48 -55.1327 -83.3438 -59.8643 -4600.1 113.375 -81.9386 106.669 -4135.17 ENERGY: 1465 3128.9729 4025.4229 5653.0318 12.9723 -108806.9534 4226.7226 0.0000 0.0000 0.0000 -91759.8309 0.0000 -91759.8309 -91759.8309 0.0000 -4435.3891 -4406.5821 369451.9076 -4435.3891 -4406.5821 LINE MINIMIZER REDUCING GRADIENT FROM 17239.4 TO 17.2394 PRESSURE: 1466 -4513.86 -55.7877 -89.6622 -55.7877 -4616.99 110.036 -89.6622 110.036 -4159.59 GPRESSURE: 1466 -4484.6 -55.9661 -83.8916 -60.7113 -4597.57 113.452 -82.9366 106.018 -4132.51 ENERGY: 1466 3127.7389 4024.0754 5652.8743 12.9186 -108810.5016 4227.3041 0.0000 0.0000 0.0000 -91765.5904 0.0000 -91765.5904 -91765.5904 0.0000 -4430.1477 -4404.8949 369451.9076 -4430.1477 -4404.8949 PRESSURE: 1467 -4510.96 -57.5796 -89.5806 -57.5796 -4611.57 107.889 -89.5806 107.889 -4155.19 GPRESSURE: 1467 -4484.79 -56.8377 -84.4199 -61.5884 -4595.01 113.637 -83.9199 105.465 -4129.87 ENERGY: 1467 3127.8940 4023.1777 5652.7343 12.8762 -108814.0211 4228.0023 0.0000 0.0000 0.0000 -91769.3367 0.0000 -91769.3367 -91769.3367 0.0000 -4425.9054 -4403.2239 369451.9076 -4425.9054 -4403.2239 PRESSURE: 1468 -4508.63 -60.9822 -89.3462 -60.9822 -4604.17 103.422 -89.3462 103.422 -4149.84 GPRESSURE: 1468 -4485.76 -58.401 -85.329 -63.1678 -4590.36 113.869 -85.7437 104.202 -4125.04 ENERGY: 1468 3132.3697 4022.7318 5652.5075 12.8251 -108821.4210 4229.7568 0.0000 0.0000 0.0000 -91771.2300 0.0000 -91771.2300 -91771.2300 0.0000 -4420.8806 -4400.3861 369451.9076 -4420.8806 -4400.3861 PRESSURE: 1469 -4516.35 -67.4086 -88.9655 -67.4086 -4601.44 94.3556 -88.9655 94.3556 -4152.12 GPRESSURE: 1469 -4488.5 -61.1981 -86.903 -65.9269 -4581.26 114.32 -89.2015 101.636 -4116.32 ENERGY: 1469 3157.9970 4027.2444 5652.2666 12.8575 -108836.3957 4234.7564 0.0000 0.0000 0.0000 -91751.2738 0.0000 -91751.2738 -91751.2738 0.0000 -4423.3036 -4395.3583 369451.9076 -4423.3036 -4395.3583 LINE MINIMIZER BRACKET: DX 0.000781373 0.00156275 DU -1.89331 19.9562 DUDX -7278.15 2703.66 22776.5 PRESSURE: 1470 -4508.85 -60.106 -89.426 -60.106 -4605.72 104.576 -89.426 104.576 -4150.89 GPRESSURE: 1470 -4485.48 -58.006 -85.1182 -62.7716 -4591.57 113.777 -85.2897 104.511 -4126.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 3130.6504 4022.6746 5652.5605 12.8342 -108819.4807 4229.2472 0.0000 0.0000 0.0000 -91771.5139 0.0000 -91771.5139 -91771.5139 0.0000 -4421.8185 -4401.1290 369451.9076 -4421.8185 -4401.1290 LINE MINIMIZER BRACKET: DX 0.000575338 0.000206035 DU -2.17719 0.283884 DUDX -7278.15 68.8077 2703.66 PRESSURE: 1471 -4508.93 -59.8466 -89.4175 -59.8466 -4606.21 104.92 -89.4175 104.92 -4151.21 GPRESSURE: 1471 -4485.38 -57.8813 -85.0274 -62.6455 -4591.91 113.776 -85.1304 104.619 -4126.68 ENERGY: 1471 3130.2392 4022.6810 5652.5761 12.8373 -108818.9242 4229.1110 0.0000 0.0000 0.0000 -91771.4795 0.0000 -91771.4795 -91771.4795 0.0000 -4422.1159 -4401.3239 369451.9076 -4422.1159 -4401.3239 LINE MINIMIZER BRACKET: DX 5.75338e-05 0.000206035 DU -0.0343334 0.283884 DUDX -666.621 68.8077 2703.66 PRESSURE: 1472 -4508.85 -60.0839 -89.4267 -60.0839 -4605.77 104.613 -89.4267 104.613 -4150.91 GPRESSURE: 1472 -4485.47 -57.9974 -85.1104 -62.7625 -4591.61 113.78 -85.2755 104.525 -4126.37 ENERGY: 1472 3130.6079 4022.6748 5652.5620 12.8345 -108819.4238 4229.2335 0.0000 0.0000 0.0000 -91771.5111 0.0000 -91771.5111 -91771.5111 0.0000 -4421.8459 -4401.1473 369451.9076 -4421.8459 -4401.1473 LINE MINIMIZER BRACKET: DX 5.75338e-06 0.000206035 DU -0.00276074 0.283884 DUDX -4.70333 68.8077 2703.66 LINE MINIMIZER REDUCING GRADIENT FROM 23548.3 TO 23.5483 PRESSURE: 1473 -4488.81 -62.6609 -90.9525 -62.6609 -4590.59 108.529 -90.9525 108.529 -4142.05 GPRESSURE: 1473 -4474.62 -59.7766 -88.1984 -63.1755 -4585.96 115.91 -90.0308 106.146 -4126.82 ENERGY: 1473 3125.2199 4021.7445 5652.2910 12.7651 -108824.8717 4230.8202 0.0000 0.0000 0.0000 -91782.0310 0.0000 -91782.0310 -91782.0310 0.0000 -4407.1504 -4395.8027 369451.9076 -4407.1504 -4395.8027 PRESSURE: 1474 -4474.18 -65.1961 -92.5842 -65.1961 -4580.75 112.251 -92.5842 112.251 -4139.34 GPRESSURE: 1474 -4463.98 -61.4725 -91.2488 -63.4725 -4580.39 117.821 -94.7373 107.551 -4128.09 ENERGY: 1474 3126.8179 4023.1214 5652.1193 12.7476 -108830.4549 4233.0628 0.0000 0.0000 0.0000 -91782.5859 0.0000 -91782.5859 -91782.5859 0.0000 -4398.0902 -4390.8186 369451.9076 -4398.0902 -4390.8186 PRESSURE: 1475 -4461.97 -69.9986 -96.161 -69.9986 -4577.28 119.448 -96.161 119.448 -4152.24 GPRESSURE: 1475 -4444.08 -64.4287 -97.2279 -63.5574 -4569.52 121.353 -103.975 110.094 -4132.98 ENERGY: 1475 3151.0684 4032.7979 5652.0759 12.8702 -108842.3715 4239.6272 0.0000 0.0000 0.0000 -91753.9318 0.0000 -91753.9318 -91753.9318 0.0000 -4397.1617 -4382.1916 369451.9076 -4397.1617 -4382.1916 LINE MINIMIZER BRACKET: DX 0.000655899 0.0013118 DU -0.554915 28.6541 DUDX -8495.42 6624.8 37163.2 PRESSURE: 1476 -4479.96 -64.0441 -91.8825 -64.0441 -4584.47 110.563 -91.8825 110.563 -4139.8 GPRESSURE: 1476 -4468.63 -60.6964 -89.9351 -63.321 -4582.88 116.937 -92.6933 106.892 -4127.45 ENERGY: 1476 3125.2463 4022.2262 5652.1831 12.7489 -108827.9611 4231.9859 0.0000 0.0000 0.0000 -91783.5707 0.0000 -91783.5707 -91783.5707 0.0000 -4401.4114 -4392.9853 369451.9076 -4401.4114 -4392.9853 LINE MINIMIZER BRACKET: DX 0.000365088 0.000290811 DU -1.5397 0.984783 DUDX -8495.42 -88.8453 6624.8 PRESSURE: 1477 -4479.33 -64.1421 -91.9512 -64.1421 -4584.07 110.731 -91.9512 110.731 -4139.73 GPRESSURE: 1477 -4468.16 -60.758 -90.0665 -63.3206 -4582.64 117.025 -92.8977 106.956 -4127.53 ENERGY: 1477 3125.3416 4022.2953 5652.1758 12.7483 -108828.2218 4232.0876 0.0000 0.0000 0.0000 -91783.5732 0.0000 -91783.5732 -91783.5732 0.0000 -4401.0426 -4392.7782 369451.9076 -4401.0426 -4392.7782 LINE MINIMIZER BRACKET: DX 2.90811e-05 0.000261729 DU -0.00246322 0.987246 DUDX -88.8453 581.506 6624.8 PRESSURE: 1478 -4479.6 -64.0908 -91.921 -64.0908 -4584.24 110.655 -91.921 110.655 -4139.75 GPRESSURE: 1478 -4468.36 -60.7222 -90.0094 -63.3128 -4582.74 116.984 -92.8086 106.925 -4127.49 ENERGY: 1478 3125.2983 4022.2646 5652.1790 12.7486 -108828.1028 4232.0430 0.0000 0.0000 0.0000 -91783.5693 0.0000 -91783.5693 -91783.5693 0.0000 -4401.1967 -4392.8635 369451.9076 -4401.1967 -4392.8635 LINE MINIMIZER BRACKET: DX 1.26918e-05 0.000261729 DU -0.00386445 0.987246 DUDX 289.028 581.506 6624.8 PRESSURE: 1479 -4479.33 -64.1421 -91.9512 -64.1421 -4584.07 110.731 -91.9512 110.731 -4139.73 GPRESSURE: 1479 -4468.16 -60.758 -90.0665 -63.3206 -4582.64 117.025 -92.8977 106.956 -4127.53 ENERGY: 1479 3125.3416 4022.2953 5652.1758 12.7483 -108828.2218 4232.0876 0.0000 0.0000 0.0000 -91783.5732 0.0000 -91783.5732 -91783.5732 0.0000 -4401.0426 -4392.7782 369451.9076 -4401.0426 -4392.7782 LINE MINIMIZER REDUCING GRADIENT FROM 20426.2 TO 20.4262 PRESSURE: 1480 -4479.76 -64.0008 -93.7491 -64.0008 -4587.24 118.463 -93.7491 118.463 -4123.82 GPRESSURE: 1480 -4468.75 -63.2049 -90.4413 -65.0936 -4587.47 118.696 -94.6312 108.687 -4117.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 3122.8493 4024.4091 5651.8076 12.7716 -108838.7366 4233.9269 0.0000 0.0000 0.0000 -91792.9721 0.0000 -91792.9721 -91792.9721 0.0000 -4396.9402 -4391.2548 369451.9076 -4396.9402 -4391.2548 PRESSURE: 1481 -4485.14 -63.7129 -95.7861 -63.7129 -4595.48 126.091 -95.7861 126.091 -4113.42 GPRESSURE: 1481 -4469.74 -65.5996 -90.906 -66.8058 -4592.66 120.305 -96.4224 110.356 -4108.16 ENERGY: 1481 3127.0563 4028.8055 5651.5222 12.8206 -108849.4511 4236.3637 0.0000 0.0000 0.0000 -91792.8828 0.0000 -91792.8828 -91792.8828 0.0000 -4398.0093 -4390.1891 369451.9076 -4398.0093 -4390.1891 LINE MINIMIZER BRACKET: DX 0.000692608 0.000692608 DU -9.3989 0.089327 DUDX -20426.2 -6737.96 6994.34 PRESSURE: 1482 -4481.78 -63.9136 -94.739 -63.9136 -4590.65 122.198 -94.739 122.198 -4118.07 GPRESSURE: 1482 -4469.2 -64.4232 -90.6803 -65.9749 -4589.97 119.469 -95.5258 109.495 -4112.91 ENERGY: 1482 3124.0757 4026.2809 5651.6572 12.7924 -108843.9829 4235.0463 0.0000 0.0000 0.0000 -91794.1304 0.0000 -91794.1304 -91794.1304 0.0000 -4396.8347 -4390.6910 369451.9076 -4396.8347 -4390.6910 LINE MINIMIZER BRACKET: DX 0.0003398 0.000352808 DU -1.15832 1.24765 DUDX -6737.96 -7.56522 6994.34 LINE MINIMIZER REDUCING GRADIENT FROM 18708.7 TO 18.7087 PRESSURE: 1483 -4480.59 -62.1117 -94.884 -62.1117 -4590.55 117.311 -94.884 117.311 -4124.34 GPRESSURE: 1483 -4468.61 -63.4338 -91.5686 -64.5592 -4589.32 115.865 -96.4406 106.316 -4119.5 ENERGY: 1483 3122.8886 4027.7286 5651.4703 12.8125 -108850.5023 4235.7938 0.0000 0.0000 0.0000 -91799.8085 0.0000 -91799.8085 -91799.8085 0.0000 -4398.4934 -4392.4779 369451.9076 -4398.4934 -4392.4779 PRESSURE: 1484 -4480.52 -60.2672 -95.0576 -60.2672 -4591.53 112.419 -95.0576 112.419 -4131.94 GPRESSURE: 1484 -4468.12 -62.4035 -92.4264 -63.0991 -4588.68 112.243 -97.3247 103.129 -4126.35 ENERGY: 1484 3123.1265 4029.7129 5651.3075 12.8470 -108857.1002 4236.6627 0.0000 0.0000 0.0000 -91803.4435 0.0000 -91803.4435 -91803.4435 0.0000 -4401.3288 -4394.3820 369451.9076 -4401.3288 -4394.3820 PRESSURE: 1485 -4483.73 -56.6961 -95.456 -56.6961 -4597.01 102.488 -95.456 102.488 -4150.52 GPRESSURE: 1485 -4467.39 -60.4845 -94.0262 -60.3222 -4587.75 104.834 -98.9659 96.5997 -4140.16 ENERGY: 1485 3127.8758 4035.2922 5651.0539 12.9596 -108870.4353 4238.7737 0.0000 0.0000 0.0000 -91804.4801 0.0000 -91804.4801 -91804.4801 0.0000 -4410.4211 -4398.4337 369451.9076 -4410.4211 -4398.4337 PRESSURE: 1486 -4503.23 -49.1168 -96.4579 -49.1168 -4621.42 82.2499 -96.4579 82.2499 -4201.75 GPRESSURE: 1486 -4466.61 -56.2917 -96.7431 -54.3635 -4586.59 89.5584 -101.709 83.1506 -4168.89 ENERGY: 1486 3154.4823 4052.8988 5650.8338 13.3591 -108897.5601 4244.5595 0.0000 0.0000 0.0000 -91781.4266 0.0000 -91781.4266 -91781.4266 0.0000 -4442.1337 -4407.3634 369451.9076 -4442.1337 -4407.3634 LINE MINIMIZER BRACKET: DX 0.000719331 0.00143866 DU -1.03658 23.0535 DUDX -7159.54 4415.44 27697.6 PRESSURE: 1487 -4481.96 -58.0373 -95.2875 -58.0373 -4594.43 106.234 -95.2875 106.234 -4142.92 GPRESSURE: 1487 -4467.59 -61.1975 -93.4297 -61.3613 -4588.08 107.636 -98.3607 99.0615 -4134.87 ENERGY: 1487 3125.4164 4032.9367 5651.1382 12.9103 -108865.3660 4237.9186 0.0000 0.0000 0.0000 -91805.0457 0.0000 -91805.0457 -91805.0457 0.0000 -4406.4369 -4396.8466 369451.9076 -4406.4369 -4396.8466 LINE MINIMIZER BRACKET: DX 0.000448164 0.000271167 DU -1.60219 0.565611 DUDX -7159.54 48.2533 4415.44 PRESSURE: 1488 -4481.75 -58.2601 -95.2536 -58.2601 -4594.07 106.854 -95.2536 106.854 -4141.75 GPRESSURE: 1488 -4467.64 -61.3175 -93.322 -61.5348 -4588.15 108.1 -98.2524 99.469 -4134.02 ENERGY: 1488 3125.0879 4032.5768 5651.1535 12.9030 -108864.5478 4237.7843 0.0000 0.0000 0.0000 -91805.0423 0.0000 -91805.0423 -91805.0423 0.0000 -4405.8585 -4396.6070 369451.9076 -4405.8585 -4396.6070 LINE MINIMIZER BRACKET: DX 4.48164e-05 0.000271167 DU -0.00338462 0.565611 DUDX -673.046 48.2533 4415.44 PRESSURE: 1489 -4481.92 -58.0818 -95.2793 -58.0818 -4594.35 106.36 -95.2793 106.36 -4142.69 GPRESSURE: 1489 -4467.59 -61.2219 -93.4071 -61.3955 -4588.09 107.733 -98.3377 99.1463 -4134.7 ENERGY: 1489 3125.3506 4032.8659 5651.1412 12.9089 -108865.2024 4237.8923 0.0000 0.0000 0.0000 -91805.0435 0.0000 -91805.0435 -91805.0435 0.0000 -4406.3186 -4396.7954 369451.9076 -4406.3186 -4396.7954 LINE MINIMIZER BRACKET: DX 8.73577e-06 0.000271167 DU -0.00218994 0.565611 DUDX -92.2858 48.2533 4415.44 PRESSURE: 1490 -4481.96 -58.0423 -95.286 -58.0423 -4594.42 106.245 -95.286 106.245 -4142.9 GPRESSURE: 1490 -4467.59 -61.2007 -93.4268 -61.3653 -4588.08 107.645 -98.3573 99.069 -4134.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 3125.4098 4032.9296 5651.1385 12.9102 -108865.3507 4237.9160 0.0000 0.0000 0.0000 -91805.0466 0.0000 -91805.0466 -91805.0466 0.0000 -4406.4261 -4396.8426 369451.9076 -4406.4261 -4396.8426 LINE MINIMIZER BRACKET: DX 7.86219e-06 8.73577e-07 DU -0.00307408 0.000884131 DUDX -92.2858 34.213 48.2533 PRESSURE: 1491 -4481.96 -58.0475 -95.2858 -58.0475 -4594.42 106.259 -95.2858 106.259 -4142.88 GPRESSURE: 1491 -4467.59 -61.2042 -93.4254 -61.3694 -4588.09 107.656 -98.3561 99.0792 -4134.84 ENERGY: 1491 3125.4038 4032.9233 5651.1388 12.9101 -108865.3379 4237.9136 0.0000 0.0000 0.0000 -91805.0484 0.0000 -91805.0484 -91805.0484 0.0000 -4406.4174 -4396.8401 369451.9076 -4406.4174 -4396.8401 LINE MINIMIZER BRACKET: DX 7.07597e-06 7.86219e-07 DU -0.00485604 0.00178196 DUDX -92.2858 21.566 34.213 PRESSURE: 1492 -4481.95 -58.0506 -95.2865 -58.0506 -4594.41 106.268 -95.2865 106.268 -4142.86 GPRESSURE: 1492 -4467.59 -61.2056 -93.4249 -61.3716 -4588.08 107.663 -98.3559 99.085 -4134.83 ENERGY: 1492 3125.3985 4032.9175 5651.1390 12.9100 -108865.3237 4237.9115 0.0000 0.0000 0.0000 -91805.0472 0.0000 -91805.0472 -91805.0472 0.0000 -4406.4068 -4396.8349 369451.9076 -4406.4068 -4396.8349 LINE MINIMIZER BRACKET: DX 7.07597e-07 7.86219e-07 DU -0.0011239 0.00178196 DUDX 10.1711 21.566 34.213 PRESSURE: 1493 -4481.96 -58.0475 -95.2858 -58.0475 -4594.42 106.259 -95.2858 106.259 -4142.88 GPRESSURE: 1493 -4467.59 -61.2042 -93.4254 -61.3694 -4588.09 107.656 -98.3561 99.0792 -4134.84 ENERGY: 1493 3125.4038 4032.9233 5651.1388 12.9101 -108865.3380 4237.9136 0.0000 0.0000 0.0000 -91805.0484 0.0000 -91805.0484 -91805.0484 0.0000 -4406.4174 -4396.8401 369451.9076 -4406.4174 -4396.8401 LINE MINIMIZER REDUCING GRADIENT FROM 16379.4 TO 16.3794 PRESSURE: 1494 -4487.94 -62.9267 -96.3056 -62.9267 -4604.32 103.423 -96.3056 103.423 -4145.06 GPRESSURE: 1494 -4483.64 -66.1065 -94.8556 -63.9111 -4597.03 106.239 -98.2948 99.1518 -4141.17 ENERGY: 1494 3121.8591 4036.3311 5650.7979 12.9905 -108874.8323 4239.5193 0.0000 0.0000 0.0000 -91813.3344 0.0000 -91813.3344 -91813.3344 0.0000 -4412.4371 -4407.2801 369451.9076 -4412.4371 -4407.2801 PRESSURE: 1495 -4497.87 -67.6991 -97.3803 -67.6991 -4618.48 100.294 -97.3803 100.294 -4151.64 GPRESSURE: 1495 -4500.09 -70.879 -96.2063 -66.3205 -4606.49 104.58 -98.1508 98.976 -4148.23 ENERGY: 1495 3123.8777 4041.9051 5650.5346 13.1035 -108884.5908 4241.5367 0.0000 0.0000 0.0000 -91813.6332 0.0000 -91813.6332 -91813.6332 0.0000 -4422.6626 -4418.2717 369451.9076 -4422.6626 -4418.2717 PRESSURE: 1496 -4528.9 -77.0615 -99.9505 -77.0615 -4658.91 93.3131 -99.9505 93.3131 -4177.28 GPRESSURE: 1496 -4533.56 -80.188 -98.9238 -70.8757 -4626.26 100.698 -97.8767 98.0862 -4163.81 ENERGY: 1496 3144.6574 4059.5489 5650.2383 13.4271 -108904.2682 4246.8653 0.0000 0.0000 0.0000 -91789.5313 0.0000 -91789.5313 -91789.5313 0.0000 -4455.0294 -4441.2129 369451.9076 -4455.0294 -4441.2129 LINE MINIMIZER BRACKET: DX 0.000752663 0.00150533 DU -0.298799 24.1018 DUDX -5640.48 5128.12 26791.2 PRESSURE: 1497 -4492.82 -65.5068 -96.8459 -65.5068 -4611.4 101.758 -96.8459 101.758 -4148.07 GPRESSURE: 1497 -4492.45 -68.6884 -95.5609 -65.2233 -4602.07 105.354 -98.1984 99.0608 -4144.89 ENERGY: 1497 3122.2485 4039.0490 5650.6472 13.0470 -108880.0625 4240.5484 0.0000 0.0000 0.0000 -91814.5223 0.0000 -91814.5223 -91814.5223 0.0000 -4417.4297 -4413.1372 369451.9076 -4417.4297 -4413.1372 LINE MINIMIZER BRACKET: DX 0.000403372 0.000349291 DU -1.18798 0.889181 DUDX -5640.48 126.405 5128.12 PRESSURE: 1498 -4492.28 -65.2477 -96.7829 -65.2477 -4610.66 101.919 -96.7829 101.919 -4147.68 GPRESSURE: 1498 -4491.57 -68.4287 -95.482 -65.0939 -4601.58 105.436 -98.1995 99.0629 -4144.49 ENERGY: 1498 3122.1376 4038.7492 5650.6613 13.0409 -108879.5356 4240.4402 0.0000 0.0000 0.0000 -91814.5064 0.0000 -91814.5064 -91814.5064 0.0000 -4416.8756 -4412.5439 369451.9076 -4416.8756 -4412.5439 LINE MINIMIZER BRACKET: DX 4.03372e-05 0.000349291 DU -0.0159288 0.889181 DUDX -450.746 126.405 5128.12 PRESSURE: 1499 -4492.75 -65.4786 -96.8368 -65.4786 -4611.3 101.778 -96.8368 101.778 -4148.01 GPRESSURE: 1499 -4492.35 -68.6608 -95.5497 -65.2109 -4601.99 105.364 -98.1972 99.0615 -4144.83 ENERGY: 1499 3122.2342 4039.0123 5650.6489 13.0462 -108879.9912 4240.5353 0.0000 0.0000 0.0000 -91814.5143 0.0000 -91814.5143 -91814.5143 0.0000 -4417.3541 -4413.0574 369451.9076 -4417.3541 -4413.0574 LINE MINIMIZER BRACKET: DX 4.89052e-06 0.000349291 DU -0.00807999 0.889181 DUDX 56.436 126.405 5128.12 PRESSURE: 1500 -4492.82 -65.5068 -96.8459 -65.5068 -4611.4 101.758 -96.8459 101.758 -4148.07 GPRESSURE: 1500 -4492.45 -68.6884 -95.5609 -65.2233 -4602.07 105.354 -98.1984 99.0608 -4144.89 TIMING: 1500 CPU: 17.0463, 0.0111689/step Wall: 17.0463, 0.0111689/step, 0.00775621 hours remaining, 3779.773438 MB of memory 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 3122.2485 4039.0490 5650.6472 13.0470 -108880.0625 4240.5484 0.0000 0.0000 0.0000 -91814.5223 0.0000 -91814.5223 -91814.5223 0.0000 -4417.4297 -4413.1372 369451.9076 -4417.4297 -4413.1372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LINE MINIMIZER REDUCING GRADIENT FROM 18349.9 TO 18.3499 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.005 seconds, 3779.773 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -4482.6 -62.8261 -98.6889 -62.8261 -4607.92 104.334 -98.6889 104.334 -4133.24 GPRESSURE: 1501 -4490.51 -69.3384 -97.739 -62.8932 -4597.34 103.705 -98.0416 98.5565 -4135.82 ENERGY: 1501 3118.6503 4039.4885 5650.3843 13.0031 -108887.0444 4242.1661 0.0000 0.0000 0.0000 -91823.3521 0.0000 -91823.3521 -91823.3521 0.0000 -4407.9234 -4407.8909 369451.9076 -4407.9234 -4407.8909 PRESSURE: 1502 -4476.81 -60.1249 -100.725 -60.1249 -4608.7 106.852 -100.725 106.852 -4122.94 GPRESSURE: 1502 -4489.02 -69.9311 -99.9609 -60.4845 -4592.73 102.057 -97.9329 98.0434 -4127.16 ENERGY: 1502 3120.3277 4042.0776 5650.2224 12.9772 -108894.1555 4244.2319 0.0000 0.0000 0.0000 -91824.3187 0.0000 -91824.3187 -91824.3187 0.0000 -4402.8199 -4402.9699 369451.9076 -4402.8199 -4402.9699 PRESSURE: 1503 -4478.4 -54.8413 -104.675 -54.8413 -4623.76 112.081 -104.675 112.081 -4116.25 GPRESSURE: 1503 -4487.34 -71.0965 -103.843 -55.6098 -4584.54 99.1531 -97.1868 97.3421 -4111.44 ENERGY: 1503 3139.6306 4053.6624 5650.1993 12.9802 -108909.1113 4249.7772 0.0000 0.0000 0.0000 -91802.8616 0.0000 -91802.8616 -91802.8616 0.0000 -4406.1377 -4394.4387 369451.9076 -4406.1377 -4394.4387 LINE MINIMIZER BRACKET: DX 0.000695761 0.00139152 DU -0.966609 21.4572 DUDX -7153.54 4087.39 26753.8 PRESSURE: 1504 -4478.39 -61.1451 -99.9808 -61.1451 -4607.9 105.894 -99.9808 105.894 -4126.18 GPRESSURE: 1504 -4489.45 -69.7276 -99.1648 -61.4003 -4594.42 102.648 -98.0052 98.214 -4130.27 ENERGY: 1504 3119.0832 4040.8607 5650.2710 12.9847 -108891.4353 4243.4075 0.0000 0.0000 0.0000 -91824.8281 0.0000 -91824.8281 -91824.8281 0.0000 -4404.1562 -4404.7141 369451.9076 -4404.1562 -4404.7141 LINE MINIMIZER BRACKET: DX 0.000436128 0.000259633 DU -1.47602 0.509414 DUDX -7153.54 -113.168 4087.39 PRESSURE: 1505 -4478.21 -61.058 -100.076 -61.058 -4607.96 105.975 -100.076 105.975 -4125.85 GPRESSURE: 1505 -4489.42 -69.7648 -99.2676 -61.3242 -4594.26 102.572 -98.0198 98.1807 -4129.98 ENERGY: 1505 3119.1744 4040.9689 5650.2655 12.9839 -108891.7183 4243.4871 0.0000 0.0000 0.0000 -91824.8384 0.0000 -91824.8384 -91824.8384 0.0000 -4404.0074 -4404.5507 369451.9076 -4404.0074 -4404.5507 LINE MINIMIZER BRACKET: DX 2.59633e-05 0.000233669 DU -0.0102836 0.519698 DUDX -113.168 306.371 4087.39 PRESSURE: 1506 -4478.24 -61.0723 -100.058 -61.0723 -4607.94 105.956 -100.058 105.956 -4125.92 GPRESSURE: 1506 -4489.41 -69.7515 -99.2475 -61.3358 -4594.29 102.587 -98.0189 98.1861 -4130.04 ENERGY: 1506 3119.1539 4040.9451 5650.2667 12.9841 -108891.6495 4243.4697 0.0000 0.0000 0.0000 -91824.8301 0.0000 -91824.8301 -91824.8301 0.0000 -4404.0320 -4404.5792 369451.9076 -4404.0320 -4404.5792 LINE MINIMIZER BRACKET: DX 5.66185e-06 0.000233669 DU -0.00833908 0.519698 DUDX 214.812 306.371 4087.39 PRESSURE: 1507 -4478.21 -61.058 -100.076 -61.058 -4607.96 105.975 -100.076 105.975 -4125.85 GPRESSURE: 1507 -4489.42 -69.7648 -99.2676 -61.3242 -4594.26 102.572 -98.0198 98.1807 -4129.98 ENERGY: 1507 3119.1744 4040.9689 5650.2655 12.9839 -108891.7183 4243.4871 0.0000 0.0000 0.0000 -91824.8384 0.0000 -91824.8384 -91824.8384 0.0000 -4404.0074 -4404.5507 369451.9076 -4404.0074 -4404.5507 LINE MINIMIZER REDUCING GRADIENT FROM 19111.2 TO 19.1112 PRESSURE: 1508 -4479.16 -56.9984 -97.3684 -56.9984 -4612.95 108.193 -97.3684 108.193 -4140.93 GPRESSURE: 1508 -4486.75 -67.2864 -99.5779 -57.3118 -4596.25 104.55 -96.7688 101.431 -4139.97 ENERGY: 1508 3119.0167 4040.7740 5650.1703 12.8774 -108901.0276 4245.0306 0.0000 0.0000 0.0000 -91833.1587 0.0000 -91833.1587 -91833.1587 0.0000 -4411.0140 -4407.6573 369451.9076 -4411.0140 -4407.6573 PRESSURE: 1509 -4484.74 -52.8592 -94.7524 -52.8592 -4622.73 110.585 -94.7524 110.585 -4161.27 GPRESSURE: 1509 -4484.52 -64.7089 -99.8258 -53.1863 -4598.69 106.718 -95.4788 104.845 -4150.8 ENERGY: 1509 3125.3702 4042.6099 5650.1938 12.8166 -108910.6158 4247.0552 0.0000 0.0000 0.0000 -91832.5701 0.0000 -91832.5701 -91832.5701 0.0000 -4422.9117 -4411.3372 369451.9076 -4422.9117 -4411.3372 LINE MINIMIZER BRACKET: DX 0.000672294 0.000672294 DU -8.32025 0.588632 DUDX -19111.2 -5763.56 7632.28 PRESSURE: 1510 -4481.06 -55.1988 -96.1758 -55.1988 -4616.68 109.238 -96.1758 109.238 -4149.23 GPRESSURE: 1510 -4485.78 -66.1633 -99.6434 -55.5204 -4597.33 105.497 -96.166 102.924 -4144.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 3120.9737 4041.3215 5650.1660 12.8454 -108905.2290 4245.8492 0.0000 0.0000 0.0000 -91834.0732 0.0000 -91834.0732 -91834.0732 0.0000 -4415.6557 -4409.2622 369451.9076 -4415.6557 -4409.2622 LINE MINIMIZER BRACKET: DX 0.000291816 0.000380477 DU -0.914514 1.50315 DUDX -5763.56 44.0547 7632.28 PRESSURE: 1511 -4480.83 -55.3864 -96.2952 -55.3864 -4616.28 109.128 -96.2952 109.128 -4148.34 GPRESSURE: 1511 -4485.87 -66.2826 -99.6392 -55.7079 -4597.22 105.396 -96.2256 102.768 -4144.19 ENERGY: 1511 3120.7228 4041.2495 5650.1655 12.8482 -108904.8060 4245.7632 0.0000 0.0000 0.0000 -91834.0568 0.0000 -91834.0568 -91834.0568 0.0000 -4415.1496 -4409.0959 369451.9076 -4415.1496 -4409.0959 LINE MINIMIZER BRACKET: DX 2.91816e-05 0.000380477 DU -0.0164297 1.50315 DUDX -537.032 44.0547 7632.28 PRESSURE: 1512 -4481.03 -55.2153 -96.1814 -55.2153 -4616.65 109.223 -96.1814 109.223 -4149.13 GPRESSURE: 1512 -4485.78 -66.1734 -99.6367 -55.537 -4597.33 105.483 -96.1663 102.904 -4144.63 ENERGY: 1512 3120.9481 4041.3141 5650.1660 12.8456 -108905.1868 4245.8406 0.0000 0.0000 0.0000 -91834.0725 0.0000 -91834.0725 -91834.0725 0.0000 -4415.6049 -4409.2457 369451.9076 -4415.6049 -4409.2457 LINE MINIMIZER BRACKET: DX 2.91816e-06 0.000380477 DU -0.000752624 1.50315 DUDX -14.0532 44.0547 7632.28 LINE MINIMIZER REDUCING GRADIENT FROM 18164.8 TO 18.1648 PRESSURE: 1513 -4476.56 -58.6152 -95.2275 -58.6152 -4609.13 107.331 -95.2275 107.331 -4147 GPRESSURE: 1513 -4478.97 -67.9212 -99.0688 -57.8569 -4592.03 105.195 -95.7298 103.032 -4140.03 ENERGY: 1513 3120.7247 4040.0848 5650.0934 12.7988 -108909.3890 4246.3661 0.0000 0.0000 0.0000 -91839.3212 0.0000 -91839.3212 -91839.3212 0.0000 -4410.8979 -4403.6769 369451.9076 -4410.8979 -4403.6769 PRESSURE: 1514 -4473.21 -61.9698 -94.2125 -61.9698 -4602.67 105.397 -94.2125 105.397 -4146.01 GPRESSURE: 1514 -4472.3 -69.602 -98.398 -60.1063 -4586.76 104.875 -95.1975 103.129 -4135.52 ENERGY: 1514 3121.8394 4039.3304 5650.0402 12.7642 -108913.6380 4247.0038 0.0000 0.0000 0.0000 -91842.6600 0.0000 -91842.6600 -91842.6600 0.0000 -4407.2990 -4398.1930 369451.9076 -4407.2990 -4398.1930 PRESSURE: 1515 -4469.54 -68.6185 -92.3245 -68.6185 -4593.22 101.48 -92.3245 101.48 -4147.63 GPRESSURE: 1515 -4459.05 -72.8338 -97.1204 -64.4782 -4576.56 104.205 -94.2048 103.292 -4126.97 ENERGY: 1515 3128.0831 4039.2472 5649.9920 12.7316 -108922.3167 4248.6240 0.0000 0.0000 0.0000 -91843.6389 0.0000 -91843.6389 -91843.6389 0.0000 -4403.4616 -4387.5249 369451.9076 -4403.4616 -4387.5249 PRESSURE: 1516 -4474.91 -81.7924 -88.7447 -81.7924 -4587.81 93.4303 -88.7447 93.4303 -4164.78 GPRESSURE: 1516 -4433.46 -78.8702 -94.3884 -72.8353 -4557.16 102.809 -92.0756 103.519 -4111.31 ENERGY: 1516 3156.6563 4044.7904 5650.1270 12.8107 -108940.3894 4253.3078 0.0000 0.0000 0.0000 -91822.6972 0.0000 -91822.6972 -91822.6972 0.0000 -4409.1691 -4367.3117 369451.9076 -4409.1691 -4367.3117 LINE MINIMIZER BRACKET: DX 0.000686687 0.00137337 DU -0.978882 20.9417 DUDX -7049.45 4095.37 26524 PRESSURE: 1517 -4470.41 -66.1746 -92.9625 -66.1746 -4596.22 102.925 -92.9625 102.925 -4146.5 GPRESSURE: 1517 -4463.93 -71.6695 -97.5487 -62.8862 -4580.32 104.44 -94.5219 103.219 -4130.11 ENERGY: 1517 3125.1427 4039.0562 5650.0008 12.7380 -108919.0853 4247.9687 0.0000 0.0000 0.0000 -91844.1788 0.0000 -91844.1788 -91844.1788 0.0000 -4404.3790 -4391.4531 369451.9076 -4404.3790 -4391.4531 LINE MINIMIZER BRACKET: DX 0.000431996 0.000254691 DU -1.51884 0.53996 DUDX -7049.45 -42.4101 4095.37 PRESSURE: 1518 -4470.35 -66.4175 -92.887 -66.4175 -4595.88 102.783 -92.887 102.783 -4146.62 GPRESSURE: 1518 -4463.49 -71.7849 -97.4937 -63.0429 -4579.93 104.42 -94.4784 103.228 -4129.82 ENERGY: 1518 3125.4036 4039.0635 5649.9995 12.7371 -108919.4300 4248.0313 0.0000 0.0000 0.0000 -91844.1951 0.0000 -91844.1951 -91844.1951 0.0000 -4404.2838 -4391.0825 369451.9076 -4404.2838 -4391.0825 LINE MINIMIZER BRACKET: DX 2.54691e-05 0.000229222 DU -0.0162089 0.556169 DUDX -42.4101 371.008 4095.37 PRESSURE: 1519 -4470.37 -66.369 -92.9022 -66.369 -4595.95 102.809 -92.9022 102.809 -4146.6 GPRESSURE: 1519 -4463.58 -71.7598 -97.5047 -63.0102 -4580.01 104.424 -94.4877 103.226 -4129.88 ENERGY: 1519 3125.3550 4039.0620 5649.9997 12.7372 -108919.3707 4248.0197 0.0000 0.0000 0.0000 -91844.1970 0.0000 -91844.1970 -91844.1970 0.0000 -4404.3052 -4391.1553 369451.9076 -4404.3052 -4391.1553 LINE MINIMIZER BRACKET: DX 2.07793e-05 4.6898e-06 DU -0.0181556 0.00194664 DUDX -42.4101 294.893 371.008 PRESSURE: 1520 -4470.37 -66.3467 -92.9096 -66.3467 -4595.99 102.829 -92.9096 102.829 -4146.59 GPRESSURE: 1520 -4463.62 -71.7507 -97.5103 -62.9969 -4580.06 104.431 -94.492 103.23 -4129.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 3125.3280 4039.0611 5649.9999 12.7373 -108919.3372 4248.0133 0.0000 0.0000 0.0000 -91844.1976 0.0000 -91844.1976 -91844.1976 0.0000 -4404.3170 -4391.1957 369451.9076 -4404.3170 -4391.1957 LINE MINIMIZER BRACKET: DX 1.81575e-05 2.62174e-06 DU -0.0187931 0.000637481 DUDX -42.4101 252.29 294.893 PRESSURE: 1521 -4470.38 -66.3304 -92.9136 -66.3304 -4596.02 102.837 -92.9136 102.837 -4146.58 GPRESSURE: 1521 -4463.66 -71.7433 -97.5132 -62.9868 -4580.09 104.431 -94.4938 103.228 -4129.93 ENERGY: 1521 3125.3093 4039.0606 5650.0000 12.7374 -108919.3175 4248.0088 0.0000 0.0000 0.0000 -91844.2015 0.0000 -91844.2015 -91844.2015 0.0000 -4404.3288 -4391.2270 369451.9076 -4404.3288 -4391.2270 LINE MINIMIZER BRACKET: DX 1.63418e-05 1.81575e-06 DU -0.0226227 0.0038296 DUDX -42.4101 222.817 252.29 PRESSURE: 1522 -4470.39 -66.3149 -92.918 -66.3149 -4596.04 102.847 -92.918 102.847 -4146.58 GPRESSURE: 1522 -4463.69 -71.736 -97.5164 -62.9769 -4580.11 104.433 -94.496 103.228 -4129.96 ENERGY: 1522 3125.2925 4039.0601 5650.0000 12.7374 -108919.2949 4248.0048 0.0000 0.0000 0.0000 -91844.2000 0.0000 -91844.2000 -91844.2000 0.0000 -4404.3343 -4391.2503 369451.9076 -4404.3343 -4391.2503 LINE MINIMIZER BRACKET: DX 1.63418e-06 1.81575e-06 DU -0.0014496 0.0038296 DUDX 196.278 222.817 252.29 PRESSURE: 1523 -4470.38 -66.3304 -92.9136 -66.3304 -4596.02 102.837 -92.9136 102.837 -4146.58 GPRESSURE: 1523 -4463.66 -71.7433 -97.5132 -62.9868 -4580.09 104.431 -94.4938 103.228 -4129.93 ENERGY: 1523 3125.3093 4039.0606 5650.0000 12.7374 -108919.3175 4248.0088 0.0000 0.0000 0.0000 -91844.2015 0.0000 -91844.2015 -91844.2015 0.0000 -4404.3288 -4391.2270 369451.9076 -4404.3288 -4391.2270 LINE MINIMIZER REDUCING GRADIENT FROM 16827 TO 16.827 PRESSURE: 1524 -4462.4 -65.0341 -95.604 -65.0341 -4594.05 104.551 -95.604 104.551 -4134.19 GPRESSURE: 1524 -4459.77 -66.549 -98.5843 -58.198 -4586.83 105.777 -96.3223 104.677 -4124.07 ENERGY: 1524 3124.5284 4034.4314 5649.8488 12.7046 -108924.4227 4250.4181 0.0000 0.0000 0.0000 -91852.4915 0.0000 -91852.4915 -91852.4915 0.0000 -4396.8766 -4390.2228 369451.9076 -4396.8766 -4390.2228 PRESSURE: 1525 -4458.65 -63.738 -98.109 -63.738 -4596.45 106.235 -98.109 106.235 -4126.02 GPRESSURE: 1525 -4456.43 -61.2945 -99.3839 -53.3649 -4593.99 107.102 -97.8906 106.101 -4118.56 ENERGY: 1525 3128.6257 4031.3185 5649.7588 12.6993 -108929.9549 4253.2701 0.0000 0.0000 0.0000 -91854.2825 0.0000 -91854.2825 -91854.2825 0.0000 -4393.7044 -4389.6617 369451.9076 -4393.7044 -4389.6617 PRESSURE: 1526 -4462.4 -61.08 -102.936 -61.08 -4613.29 109.415 -102.936 109.415 -4121.5 GPRESSURE: 1526 -4449.96 -50.5563 -100.529 -43.4548 -4608.47 109.575 -100.641 108.771 -4107.81 ENERGY: 1526 3151.4881 4029.6518 5649.7646 12.7716 -108941.2730 4260.3756 0.0000 0.0000 0.0000 -91837.2214 0.0000 -91837.2214 -91837.2214 0.0000 -4399.0635 -4388.7464 369451.9076 -4399.0635 -4388.7464 LINE MINIMIZER BRACKET: DX 0.000697412 0.00139482 DU -1.79098 17.0611 DUDX -7207.21 2443.11 21893.9 PRESSURE: 1527 -4459.17 -64.0589 -97.5015 -64.0589 -4595.49 105.82 -97.5015 105.82 -4127.65 GPRESSURE: 1527 -4457.19 -62.5874 -99.1991 -54.5514 -4592.24 106.777 -97.519 105.748 -4119.91 ENERGY: 1527 3127.1771 4031.9374 5649.7751 12.6980 -108928.5869 4252.5331 0.0000 0.0000 0.0000 -91854.4662 0.0000 -91854.4662 -91854.4662 0.0000 -4394.1050 -4389.7799 369451.9076 -4394.1050 -4389.7799 LINE MINIMIZER BRACKET: DX 0.000527405 0.000170006 DU -1.9747 0.183726 DUDX -7207.21 87.2701 2443.11 PRESSURE: 1528 -4459.38 -64.1537 -97.3058 -64.1537 -4595.19 105.694 -97.3058 105.694 -4128.17 GPRESSURE: 1528 -4457.43 -62.9827 -99.1335 -54.9124 -4591.65 106.679 -97.3968 105.642 -4120.29 ENERGY: 1528 3126.7866 4032.1477 5649.7809 12.6980 -108928.1375 4252.3100 0.0000 0.0000 0.0000 -91854.4143 0.0000 -91854.4143 -91854.4143 0.0000 -4394.2492 -4389.7896 369451.9076 -4394.2492 -4389.7896 LINE MINIMIZER BRACKET: DX 5.27405e-05 0.000170006 DU -0.0518844 0.183726 DUDX -643.08 87.2701 2443.11 PRESSURE: 1529 -4459.19 -64.0667 -97.4966 -64.0667 -4595.45 105.813 -97.4966 105.813 -4127.69 GPRESSURE: 1529 -4457.22 -62.6251 -99.2074 -54.586 -4592.17 106.772 -97.5212 105.742 -4119.93 ENERGY: 1529 3127.1368 4031.9580 5649.7757 12.6980 -108928.5354 4252.5107 0.0000 0.0000 0.0000 -91854.4562 0.0000 -91854.4562 -91854.4562 0.0000 -4394.1116 -4389.7742 369451.9076 -4394.1116 -4389.7742 LINE MINIMIZER BRACKET: DX 5.27405e-06 0.000170006 DU -0.00994589 0.183726 DUDX 14.2517 87.2701 2443.11 PRESSURE: 1530 -4459.17 -64.0589 -97.5015 -64.0589 -4595.49 105.82 -97.5015 105.82 -4127.65 GPRESSURE: 1530 -4457.19 -62.5874 -99.1991 -54.5514 -4592.24 106.777 -97.519 105.748 -4119.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 3127.1771 4031.9374 5649.7751 12.6980 -108928.5869 4252.5331 0.0000 0.0000 0.0000 -91854.4662 0.0000 -91854.4662 -91854.4662 0.0000 -4394.1050 -4389.7799 369451.9076 -4394.1050 -4389.7799 LINE MINIMIZER REDUCING GRADIENT FROM 17533.1 TO 17.5331 PRESSURE: 1531 -4453.68 -64.6129 -93.5637 -64.6129 -4587.7 106.407 -93.5637 106.407 -4122.44 GPRESSURE: 1531 -4454.36 -62.6714 -96.9395 -54.4506 -4588.95 105.365 -94.2252 104.362 -4118.12 ENERGY: 1531 3126.0938 4027.1245 5649.4931 12.6897 -108933.1452 4254.4274 0.0000 0.0000 0.0000 -91863.3168 0.0000 -91863.3168 -91863.3168 0.0000 -4387.9421 -4387.1438 369451.9076 -4387.9421 -4387.1438 PRESSURE: 1532 -4451.95 -65.0895 -89.6741 -65.0895 -4583.82 106.904 -89.6741 106.904 -4121.31 GPRESSURE: 1532 -4451.57 -62.6708 -94.6558 -54.2736 -4585.65 103.853 -90.9384 102.858 -4116.57 ENERGY: 1532 3129.2510 4023.7962 5649.2979 12.7190 -108937.8119 4256.7666 0.0000 0.0000 0.0000 -91865.9812 0.0000 -91865.9812 -91865.9812 0.0000 -4385.6908 -4384.6002 369451.9076 -4385.6908 -4384.6002 PRESSURE: 1533 -4460.19 -65.8116 -81.8611 -65.8116 -4588.92 107.46 -81.8611 107.46 -4131.4 GPRESSURE: 1533 -4446.52 -62.4247 -89.8452 -53.6718 -4580.19 100.36 -84.1885 99.3823 -4114.3 ENERGY: 1533 3148.3334 4021.6192 5649.1694 12.8915 -108948.0878 4262.8643 0.0000 0.0000 0.0000 -91853.2100 0.0000 -91853.2100 -91853.2100 0.0000 -4393.5016 -4380.3339 369451.9076 -4393.5016 -4380.3339 LINE MINIMIZER BRACKET: DX 0.000675226 0.00135045 DU -2.66442 12.7712 DUDX -8584.07 411.038 18598.9 PRESSURE: 1534 -4451.92 -65.0329 -90.0485 -65.0329 -4584.02 106.85 -90.0485 106.85 -4121.26 GPRESSURE: 1534 -4451.82 -62.6617 -94.8706 -54.2818 -4585.97 104 -91.2526 103.004 -4116.74 ENERGY: 1534 3128.7442 4024.0620 5649.3135 12.7143 -108937.3334 4256.5121 0.0000 0.0000 0.0000 -91865.9871 0.0000 -91865.9871 -91865.9871 0.0000 -4385.7330 -4384.8441 369451.9076 -4385.7330 -4384.8441 LINE MINIMIZER BRACKET: DX 0.000607703 6.75226e-05 DU -2.67036 0.00593465 DUDX -8584.07 -490.857 411.038 PRESSURE: 1535 -4451.94 -65.0605 -89.8756 -65.0605 -4583.94 106.873 -89.8756 106.873 -4121.3 GPRESSURE: 1535 -4451.73 -62.6689 -94.7664 -54.2818 -4585.85 103.938 -91.1055 102.942 -4116.7 ENERGY: 1535 3128.9540 4023.9475 5649.3068 12.7163 -108937.5534 4256.6195 0.0000 0.0000 0.0000 -91866.0094 0.0000 -91866.0094 -91866.0094 0.0000 -4385.7284 -4384.7594 369451.9076 -4385.7284 -4384.7594 LINE MINIMIZER BRACKET: DX 2.86341e-05 3.88884e-05 DU -0.0222983 0.028233 DUDX -490.857 -108.504 411.038 PRESSURE: 1536 -4451.95 -65.0594 -89.8623 -65.0594 -4583.94 106.874 -89.8623 106.874 -4121.3 GPRESSURE: 1536 -4451.72 -62.6655 -94.7624 -54.2772 -4585.84 103.928 -91.0955 102.932 -4116.68 ENERGY: 1536 3128.9830 4023.9321 5649.3059 12.7165 -108937.5819 4256.6341 0.0000 0.0000 0.0000 -91866.0102 0.0000 -91866.0102 -91866.0102 0.0000 -4385.7268 -4384.7462 369451.9076 -4385.7268 -4384.7462 LINE MINIMIZER BRACKET: DX 3.88884e-06 3.49996e-05 DU -0.000802382 0.0290354 DUDX -108.504 -56.5836 411.038 PRESSURE: 1537 -4451.94 -65.0631 -89.8441 -65.0631 -4583.92 106.877 -89.8441 106.877 -4121.3 GPRESSURE: 1537 -4451.7 -62.6668 -94.7521 -54.2772 -4585.81 103.92 -91.0802 102.924 -4116.67 ENERGY: 1537 3129.0093 4023.9184 5649.3051 12.7168 -108937.6022 4256.6473 0.0000 0.0000 0.0000 -91866.0054 0.0000 -91866.0054 -91866.0054 0.0000 -4385.7200 -4384.7290 369451.9076 -4385.7200 -4384.7290 LINE MINIMIZER BRACKET: DX 3.88884e-06 3.49996e-06 DU -0.000802382 0.0048796 DUDX -108.504 -56.5836 -9.84889 PRESSURE: 1538 -4451.95 -65.0594 -89.8623 -65.0594 -4583.94 106.874 -89.8623 106.874 -4121.3 GPRESSURE: 1538 -4451.72 -62.6655 -94.7624 -54.2772 -4585.84 103.928 -91.0955 102.932 -4116.68 ENERGY: 1538 3128.9830 4023.9321 5649.3059 12.7165 -108937.5819 4256.6341 0.0000 0.0000 0.0000 -91866.0102 0.0000 -91866.0102 -91866.0102 0.0000 -4385.7268 -4384.7462 369451.9076 -4385.7268 -4384.7462 LINE MINIMIZER REDUCING GRADIENT FROM 22558.9 TO 22.5589 PRESSURE: 1539 -4463.84 -66.7136 -91.2253 -66.7136 -4583.92 105.136 -91.2253 105.136 -4117.97 GPRESSURE: 1539 -4455.81 -64.5943 -95.093 -58.3686 -4583.63 100.715 -90.4924 99.1967 -4105.65 ENERGY: 1539 3128.7094 4021.7060 5649.1192 12.7862 -108946.5291 4259.0559 0.0000 0.0000 0.0000 -91875.1523 0.0000 -91875.1523 -91875.1523 0.0000 -4388.5777 -4381.6966 369451.9076 -4388.5777 -4381.6966 PRESSURE: 1540 -4481 -68.4883 -92.6914 -68.4883 -4589.05 103.517 -92.6914 103.517 -4120.12 GPRESSURE: 1540 -4460.45 -66.5167 -95.4427 -62.4588 -4581.58 97.6189 -89.926 95.5659 -4095.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 3134.2974 4021.5614 5649.0350 12.8939 -108955.8702 4262.0762 0.0000 0.0000 0.0000 -91876.0065 0.0000 -91876.0065 -91876.0065 0.0000 -4396.7225 -4379.1022 369451.9076 -4396.7225 -4379.1022 PRESSURE: 1541 -4530 -72.1209 -95.6665 -72.1209 -4613.99 100.197 -95.6665 100.197 -4140.69 GPRESSURE: 1541 -4470.28 -70.0918 -95.9447 -70.3451 -4577.18 91.3515 -88.6829 88.1759 -4076.25 ENERGY: 1541 3163.1370 4027.5088 5649.1728 13.2224 -108975.2019 4270.0511 0.0000 0.0000 0.0000 -91852.1098 0.0000 -91852.1098 -91852.1098 0.0000 -4428.2242 -4374.5718 369451.9076 -4428.2242 -4374.5718 LINE MINIMIZER BRACKET: DX 0.000591989 0.00118398 DU -0.854112 23.8967 DUDX -8420.41 5779.87 34493.2 PRESSURE: 1542 -4473.55 -67.7881 -92.1237 -67.7881 -4586.4 104.117 -92.1237 104.117 -4118.63 GPRESSURE: 1542 -4458.58 -65.7744 -95.3328 -60.8444 -4582.4 98.8073 -90.1801 96.9725 -4099.38 ENERGY: 1542 3131.3573 4021.3696 5649.0564 12.8463 -108952.1154 4260.7938 0.0000 0.0000 0.0000 -91876.6920 0.0000 -91876.6920 -91876.6920 0.0000 -4392.8612 -4380.1198 369451.9076 -4392.8612 -4380.1198 LINE MINIMIZER BRACKET: DX 0.000355122 0.000236867 DU -1.53967 0.685556 DUDX -8420.41 87.8169 5779.87 PRESSURE: 1543 -4472.48 -67.7084 -92.0246 -67.7084 -4586.09 104.207 -92.0246 104.207 -4118.51 GPRESSURE: 1543 -4458.27 -65.6876 -95.3017 -60.6259 -4582.54 98.9853 -90.2022 97.1832 -4100.03 ENERGY: 1543 3130.9976 4021.3695 5649.0610 12.8397 -108951.5633 4260.6101 0.0000 0.0000 0.0000 -91876.6854 0.0000 -91876.6854 -91876.6854 0.0000 -4392.3608 -4380.2838 369451.9076 -4392.3608 -4380.2838 LINE MINIMIZER BRACKET: DX 3.55122e-05 0.000236867 DU -0.00658406 0.685556 DUDX -764.5 87.8169 5779.87 PRESSURE: 1544 -4473.37 -67.7822 -92.1159 -67.7822 -4586.35 104.13 -92.1159 104.13 -4118.61 GPRESSURE: 1544 -4458.52 -65.7673 -95.3354 -60.8162 -4582.43 98.8341 -90.1913 97.0048 -4099.49 ENERGY: 1544 3131.2981 4021.3691 5649.0571 12.8452 -108952.0242 4260.7641 0.0000 0.0000 0.0000 -91876.6906 0.0000 -91876.6906 -91876.6906 0.0000 -4392.7771 -4380.1436 369451.9076 -4392.7771 -4380.1436 LINE MINIMIZER BRACKET: DX 5.70707e-06 0.000236867 DU -0.00136651 0.685556 DUDX -49.2422 87.8169 5779.87 PRESSURE: 1545 -4473.53 -67.787 -92.1215 -67.787 -4586.4 104.118 -92.1215 104.118 -4118.62 GPRESSURE: 1545 -4458.57 -65.7732 -95.3319 -60.8403 -4582.41 98.8106 -90.1805 96.9764 -4099.39 ENERGY: 1545 3131.3494 4021.3695 5649.0565 12.8461 -108952.1037 4260.7898 0.0000 0.0000 0.0000 -91876.6924 0.0000 -91876.6924 -91876.6924 0.0000 -4392.8505 -4380.1235 369451.9076 -4392.8505 -4380.1235 LINE MINIMIZER BRACKET: DX 4.94134e-06 7.65722e-07 DU -0.0017605 0.000393993 DUDX -49.2422 69.4422 87.8169 PRESSURE: 1546 -4473.51 -67.7865 -92.1204 -67.7865 -4586.39 104.119 -92.1204 104.119 -4118.62 GPRESSURE: 1546 -4458.57 -65.7725 -95.3319 -60.8378 -4582.41 98.8122 -90.181 96.9783 -4099.4 ENERGY: 1546 3131.3442 4021.3694 5649.0565 12.8460 -108952.0959 4260.7873 0.0000 0.0000 0.0000 -91876.6924 0.0000 -91876.6924 -91876.6924 0.0000 -4392.8433 -4380.1258 369451.9076 -4392.8433 -4380.1258 LINE MINIMIZER BRACKET: DX 4.44721e-06 4.94134e-07 DU -0.00178252 2.2022e-05 DUDX -49.2422 57.5568 69.4422 PRESSURE: 1547 -4473.5 -67.7866 -92.1197 -67.7866 -4586.39 104.119 -92.1197 104.119 -4118.62 GPRESSURE: 1547 -4458.56 -65.7724 -95.3321 -60.8362 -4582.41 98.8142 -90.1819 96.9808 -4099.41 ENERGY: 1547 3131.3396 4021.3694 5649.0566 12.8459 -108952.0897 4260.7849 0.0000 0.0000 0.0000 -91876.6933 0.0000 -91876.6933 -91876.6933 0.0000 -4392.8377 -4380.1287 369451.9076 -4392.8377 -4380.1287 LINE MINIMIZER BRACKET: DX 4.00249e-06 4.44721e-07 DU -0.0026144 0.000831884 DUDX -49.2422 46.8884 57.5568 PRESSURE: 1548 -4473.49 -67.7848 -92.119 -67.7848 -4586.39 104.122 -92.119 104.122 -4118.62 GPRESSURE: 1548 -4458.56 -65.7706 -95.3323 -60.8328 -4582.41 98.8176 -90.1825 96.9845 -4099.42 ENERGY: 1548 3131.3354 4021.3694 5649.0566 12.8459 -108952.0846 4260.7829 0.0000 0.0000 0.0000 -91876.6945 0.0000 -91876.6945 -91876.6945 0.0000 -4392.8332 -4380.1318 369451.9076 -4392.8332 -4380.1318 LINE MINIMIZER BRACKET: DX 3.60224e-06 4.00249e-07 DU -0.0038154 0.001201 DUDX -49.2422 37.2304 46.8884 PRESSURE: 1549 -4473.48 -67.7835 -92.1163 -67.7835 -4586.39 104.125 -92.1163 104.125 -4118.62 GPRESSURE: 1549 -4458.55 -65.7694 -95.3302 -60.8302 -4582.42 98.8216 -90.181 96.9889 -4099.43 ENERGY: 1549 3131.3317 4021.3693 5649.0567 12.8458 -108952.0790 4260.7810 0.0000 0.0000 0.0000 -91876.6945 0.0000 -91876.6945 -91876.6945 0.0000 -4392.8280 -4380.1335 369451.9076 -4392.8280 -4380.1335 LINE MINIMIZER BRACKET: DX 3.24202e-06 3.60224e-07 DU -0.00389022 7.48125e-05 DUDX -49.2422 28.6265 37.2304 PRESSURE: 1550 -4473.46 -67.7842 -92.1203 -67.7842 -4586.38 104.125 -92.1203 104.125 -4118.62 GPRESSURE: 1550 -4458.55 -65.7701 -95.3349 -60.8295 -4582.42 98.8228 -90.1861 96.9905 -4099.43 TIMING: 1550 CPU: 17.5976, 0.0110259/step Wall: 17.5976, 0.0110259/step, 0.00750374 hours remaining, 3779.773438 MB of memory 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 3131.3283 4021.3693 5649.0567 12.8457 -108952.0732 4260.7793 0.0000 0.0000 0.0000 -91876.6938 0.0000 -91876.6938 -91876.6938 0.0000 -4392.8226 -4380.1342 369451.9076 -4392.8226 -4380.1342 LINE MINIMIZER BRACKET: DX 3.24202e-07 3.60224e-07 DU -0.000737514 7.48125e-05 DUDX 20.8265 28.6265 37.2304 PRESSURE: 1551 -4473.48 -67.7835 -92.1163 -67.7835 -4586.39 104.125 -92.1163 104.125 -4118.62 GPRESSURE: 1551 -4458.55 -65.7694 -95.3302 -60.8302 -4582.42 98.8216 -90.1809 96.9889 -4099.43 ENERGY: 1551 3131.3317 4021.3693 5649.0567 12.8458 -108952.0790 4260.7810 0.0000 0.0000 0.0000 -91876.6945 0.0000 -91876.6945 -91876.6945 0.0000 -4392.8280 -4380.1335 369451.9076 -4392.8280 -4380.1335 LINE MINIMIZER REDUCING GRADIENT FROM 17232 TO 17.232 PRESSURE: 1552 -4489.34 -63.4117 -94.4478 -63.4117 -4599.38 100.907 -94.4478 100.907 -4125.22 GPRESSURE: 1552 -4470.52 -60.4896 -95.4332 -57.804 -4590.26 99.3426 -89.9672 97.7362 -4102.07 ENERGY: 1552 3130.4312 4022.3453 5648.8321 12.8155 -108963.3361 4264.1463 0.0000 0.0000 0.0000 -91884.7657 0.0000 -91884.7657 -91884.7657 0.0000 -4404.6428 -4387.6172 369451.9076 -4404.6428 -4387.6172 PRESSURE: 1553 -4509.1 -59.0575 -96.8338 -59.0575 -4616.49 97.6645 -96.8338 97.6645 -4135.83 GPRESSURE: 1553 -4482.73 -55.1467 -95.5221 -54.6984 -4598.39 99.7966 -89.7524 98.4189 -4104.95 ENERGY: 1553 3134.3880 4025.0739 5648.6772 12.8222 -108974.7993 4267.9775 0.0000 0.0000 0.0000 -91885.8606 0.0000 -91885.8606 -91885.8606 0.0000 -4420.4711 -4395.3579 369451.9076 -4420.4711 -4395.3579 PRESSURE: 1554 -4560.36 -50.3863 -101.276 -50.3863 -4663.01 91.0769 -101.276 91.0769 -4169.05 GPRESSURE: 1554 -4508 -44.2459 -95.1451 -48.1918 -4615.38 100.482 -88.7963 99.6265 -4111.36 ENERGY: 1554 3156.8955 4035.7855 5648.5769 12.9469 -108998.3964 4277.1400 0.0000 0.0000 0.0000 -91867.0516 0.0000 -91867.0516 -91867.0516 0.0000 -4464.1383 -4411.5776 369451.9076 -4464.1383 -4411.5776 LINE MINIMIZER BRACKET: DX 0.000670609 0.00134122 DU -1.09491 18.8091 DUDX -6888.68 3485.95 24396.7 PRESSURE: 1555 -4501.94 -60.5257 -96.0663 -60.5257 -4610.26 98.7937 -96.0663 98.7937 -4131.78 GPRESSURE: 1555 -4478.55 -56.9584 -95.5443 -55.754 -4595.66 99.6698 -89.8796 98.2138 -4103.95 ENERGY: 1555 3132.4952 4023.9480 5648.7221 12.8157 -108970.8984 4266.6191 0.0000 0.0000 0.0000 -91886.2983 0.0000 -91886.2983 -91886.2983 0.0000 -4414.6588 -4392.7204 369451.9076 -4414.6588 -4392.7204 LINE MINIMIZER BRACKET: DX 0.000442257 0.000228352 DU -1.53258 0.437674 DUDX -6888.68 -51.8635 3485.95 PRESSURE: 1556 -4502.61 -60.3867 -96.1339 -60.3867 -4610.86 98.6739 -96.1339 98.6739 -4132.17 GPRESSURE: 1556 -4478.95 -56.784 -95.5326 -55.6563 -4595.92 99.6753 -89.8595 98.2272 -4104.07 ENERGY: 1556 3132.6591 4024.0515 5648.7172 12.8162 -108971.2832 4266.7524 0.0000 0.0000 0.0000 -91886.2868 0.0000 -91886.2868 -91886.2868 0.0000 -4415.2147 -4392.9786 369451.9076 -4415.2147 -4392.9786 LINE MINIMIZER BRACKET: DX 0.000442257 2.28352e-05 DU -1.53258 0.0115221 DUDX -6888.68 -51.8635 301.772 PRESSURE: 1557 -4502.01 -60.5083 -96.0684 -60.5083 -4610.31 98.7817 -96.0684 98.7817 -4131.82 GPRESSURE: 1557 -4478.59 -56.9376 -95.5384 -55.7401 -4595.68 99.6704 -89.8729 98.2151 -4103.97 ENERGY: 1557 3132.5113 4023.9583 5648.7216 12.8158 -108970.9363 4266.6324 0.0000 0.0000 0.0000 -91886.2970 0.0000 -91886.2970 -91886.2970 0.0000 -4414.7135 -4392.7456 369451.9076 -4414.7135 -4392.7456 LINE MINIMIZER BRACKET: DX 0.000442257 2.28352e-06 DU -1.53258 0.00134862 DUDX -6888.68 -51.8635 -16.5337 PRESSURE: 1558 -4501.94 -60.5257 -96.0663 -60.5257 -4610.26 98.7937 -96.0663 98.7937 -4131.78 GPRESSURE: 1558 -4478.55 -56.9584 -95.5443 -55.7541 -4595.66 99.6698 -89.8796 98.2138 -4103.95 ENERGY: 1558 3132.4952 4023.9480 5648.7221 12.8157 -108970.8985 4266.6191 0.0000 0.0000 0.0000 -91886.2983 0.0000 -91886.2983 -91886.2983 0.0000 -4414.6588 -4392.7204 369451.9076 -4414.6588 -4392.7204 LINE MINIMIZER REDUCING GRADIENT FROM 17824.5 TO 17.8245 PRESSURE: 1559 -4492.19 -62.3071 -96.4847 -62.3071 -4607.94 95.8816 -96.4847 95.8816 -4130.99 GPRESSURE: 1559 -4473.31 -61.081 -96.6101 -60.3105 -4592.24 97.4439 -92.2012 97.3292 -4107.74 ENERGY: 1559 3129.8089 4026.2764 5648.4354 12.7780 -108981.3191 4269.7995 0.0000 0.0000 0.0000 -91894.2208 0.0000 -91894.2208 -91894.2208 0.0000 -4410.3740 -4391.0973 369451.9076 -4410.3740 -4391.0973 PRESSURE: 1560 -4486.33 -64.0283 -96.9245 -64.0283 -4609.71 92.8154 -96.9245 92.8154 -4134.37 GPRESSURE: 1560 -4468.24 -65.0982 -97.6119 -64.7418 -4589 95.0472 -94.4684 96.2755 -4111.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 3132.2067 4030.3372 5648.2224 12.7785 -108991.9158 4273.4597 0.0000 0.0000 0.0000 -91894.9112 0.0000 -91894.9112 -91894.9112 0.0000 -4410.1367 -4389.7158 369451.9076 -4410.1367 -4389.7158 PRESSURE: 1561 -4486.72 -67.3053 -97.6671 -67.3053 -4625.92 86.4928 -97.6671 86.4928 -4153.58 GPRESSURE: 1561 -4459.14 -72.838 -99.2717 -73.2435 -4583.31 90.0141 -98.6287 93.9554 -4121.33 ENERGY: 1561 3152.3213 4043.6534 5648.0149 12.8939 -109013.9785 4282.3261 0.0000 0.0000 0.0000 -91874.7689 0.0000 -91874.7689 -91874.7689 0.0000 -4422.0758 -4387.9290 369451.9076 -4422.0758 -4387.9290 LINE MINIMIZER BRACKET: DX 0.000648371 0.00129674 DU -0.690372 20.1423 DUDX -6790.15 4293.98 26678.8 PRESSURE: 1562 -4488.19 -63.3341 -96.7657 -63.3341 -4608.47 94.0426 -96.7657 94.0426 -4132.57 GPRESSURE: 1562 -4470.23 -63.485 -97.2391 -62.9711 -4590.24 96.0085 -93.5851 96.6968 -4110.25 ENERGY: 1562 3130.6348 4028.5023 5648.2989 12.7737 -108987.6467 4271.9341 0.0000 0.0000 0.0000 -91895.5028 0.0000 -91895.5028 -91895.5028 0.0000 -4409.7445 -4390.2389 369451.9076 -4409.7445 -4390.2389 LINE MINIMIZER BRACKET: DX 0.000388601 0.00025977 DU -1.28203 0.591663 DUDX -6790.15 -153.651 4293.98 PRESSURE: 1563 -4488 -63.4049 -96.7796 -63.4049 -4608.59 93.9217 -96.7796 93.9217 -4132.74 GPRESSURE: 1563 -4470.05 -63.6474 -97.2757 -63.1501 -4590.14 95.9136 -93.6733 96.6569 -4110.43 ENERGY: 1563 3130.7552 4028.6733 5648.2908 12.7739 -108988.0905 4272.0830 0.0000 0.0000 0.0000 -91895.5142 0.0000 -91895.5142 -91895.5142 0.0000 -4409.7736 -4390.2044 369451.9076 -4409.7736 -4390.2044 LINE MINIMIZER BRACKET: DX 2.5977e-05 0.000233793 DU -0.011378 0.603041 DUDX -153.651 290.844 4293.98 PRESSURE: 1564 -4488.04 -63.3889 -96.7774 -63.3889 -4608.58 93.9453 -96.7774 93.9453 -4132.71 GPRESSURE: 1564 -4470.09 -63.6127 -97.2692 -63.1121 -4590.18 95.9318 -93.6562 96.6646 -4110.4 ENERGY: 1564 3130.7306 4028.6389 5648.2924 12.7739 -108988.0131 4272.0533 0.0000 0.0000 0.0000 -91895.5241 0.0000 -91895.5241 -91895.5241 0.0000 -4409.7790 -4390.2228 369451.9076 -4409.7790 -4390.2228 LINE MINIMIZER BRACKET: DX 2.0794e-05 5.18303e-06 DU -0.0212433 0.00986533 DUDX -153.651 202.178 290.844 PRESSURE: 1565 -4488.06 -63.3836 -96.7771 -63.3836 -4608.58 93.9565 -96.7771 93.9565 -4132.7 GPRESSURE: 1565 -4470.11 -63.5998 -97.2672 -63.0981 -4590.2 95.9405 -93.6497 96.6692 -4110.38 ENERGY: 1565 3130.7208 4028.6252 5648.2930 12.7739 -108987.9803 4272.0413 0.0000 0.0000 0.0000 -91895.5261 0.0000 -91895.5261 -91895.5261 0.0000 -4409.7794 -4390.2285 369451.9076 -4409.7794 -4390.2285 LINE MINIMIZER BRACKET: DX 1.87146e-05 2.0794e-06 DU -0.0232527 0.00200942 DUDX -153.651 166.559 202.178 PRESSURE: 1566 -4488.08 -63.3847 -96.7772 -63.3847 -4608.57 93.9657 -96.7772 93.9657 -4132.69 GPRESSURE: 1566 -4470.13 -63.5945 -97.2654 -63.0913 -4590.2 95.9483 -93.6445 96.6724 -4110.37 ENERGY: 1566 3130.7120 4028.6128 5648.2936 12.7739 -108987.9488 4272.0306 0.0000 0.0000 0.0000 -91895.5260 0.0000 -91895.5260 -91895.5260 0.0000 -4409.7778 -4390.2316 369451.9076 -4409.7778 -4390.2316 LINE MINIMIZER BRACKET: DX 1.87146e-06 2.0794e-06 DU -0.000141587 0.00200942 DUDX 134.436 166.559 202.178 PRESSURE: 1567 -4488.06 -63.3835 -96.7771 -63.3835 -4608.58 93.9565 -96.7771 93.9565 -4132.7 GPRESSURE: 1567 -4470.11 -63.5998 -97.2672 -63.0981 -4590.2 95.9405 -93.6497 96.6692 -4110.38 ENERGY: 1567 3130.7208 4028.6252 5648.2930 12.7739 -108987.9803 4272.0413 0.0000 0.0000 0.0000 -91895.5261 0.0000 -91895.5261 -91895.5261 0.0000 -4409.7794 -4390.2285 369451.9076 -4409.7794 -4390.2285 LINE MINIMIZER REDUCING GRADIENT FROM 16859.4 TO 16.8594 PRESSURE: 1568 -4485.16 -64.2271 -95.5201 -64.2271 -4606.19 97.0566 -95.5201 97.0566 -4123.31 GPRESSURE: 1568 -4474.27 -65.5297 -95.842 -65.274 -4591.55 95.1824 -94.0908 98.6081 -4108.23 ENERGY: 1568 3126.6652 4032.1734 5648.0770 12.8005 -108997.7739 4274.8534 0.0000 0.0000 0.0000 -91903.2045 0.0000 -91903.2045 -91903.2045 0.0000 -4404.8845 -4391.3517 369451.9076 -4404.8845 -4391.3517 PRESSURE: 1569 -4486.33 -65.1004 -94.2387 -65.1004 -4607.81 100.044 -94.2387 100.044 -4118.25 GPRESSURE: 1569 -4478.89 -67.3983 -94.3469 -67.3963 -4593.24 94.3381 -94.469 100.47 -4106.71 ENERGY: 1569 3127.0391 4037.3375 5647.9336 12.8499 -109007.9836 4278.1184 0.0000 0.0000 0.0000 -91904.7051 0.0000 -91904.7051 -91904.7051 0.0000 -4404.1284 -4392.9445 369451.9076 -4404.1284 -4392.9445 PRESSURE: 1570 -4499.96 -66.7535 -91.5293 -66.7535 -4622.17 105.782 -91.5293 105.782 -4120.39 GPRESSURE: 1570 -4488.5 -70.7747 -91.0471 -71.2843 -4596.67 92.498 -94.9931 104.027 -4104.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 3141.1349 4052.5228 5647.8651 13.0169 -109028.9007 4286.1019 0.0000 0.0000 0.0000 -91888.2591 0.0000 -91888.2591 -91888.2591 0.0000 -4414.1744 -4396.6840 369451.9076 -4414.1744 -4396.6840 LINE MINIMIZER BRACKET: DX 0.000654672 0.00130934 DU -1.50054 16.446 DUDX -7145.94 2618.52 22359.1 PRESSURE: 1571 -4485.6 -64.8354 -94.5923 -64.8354 -4606.99 99.2665 -94.5923 99.2665 -4119.14 GPRESSURE: 1571 -4477.59 -66.8784 -94.7596 -66.8065 -4592.76 94.5794 -94.383 99.9856 -4107.02 ENERGY: 1571 3126.5057 4035.8025 5647.9647 12.8345 -109005.2069 4277.2024 0.0000 0.0000 0.0000 -91904.8971 0.0000 -91904.8971 -91904.8971 0.0000 -4403.9117 -4392.4577 369451.9076 -4403.9117 -4392.4577 LINE MINIMIZER BRACKET: DX 0.000480123 0.00017455 DU -1.69252 0.191983 DUDX -7145.94 9.51681 2618.52 LINE MINIMIZER REDUCING GRADIENT FROM 18288.1 TO 18.2881 PRESSURE: 1572 -4479.69 -65.3193 -90.8317 -65.3193 -4594.97 97.6953 -90.8317 97.6953 -4112.04 GPRESSURE: 1572 -4476.01 -65.3602 -89.4562 -66.9593 -4586.44 93.5593 -87.6375 100.261 -4107.14 ENERGY: 1572 3123.8201 4039.1534 5647.6937 12.7901 -109017.3981 4280.9449 0.0000 0.0000 0.0000 -91912.9958 0.0000 -91912.9958 -91912.9958 0.0000 -4395.5645 -4389.8651 369451.9076 -4395.5645 -4389.8651 PRESSURE: 1573 -4477.83 -65.7273 -86.9845 -65.7273 -4586.98 95.9149 -86.9845 95.9149 -4109.25 GPRESSURE: 1573 -4474.59 -63.6794 -83.9457 -66.9528 -4580.15 92.3034 -80.699 100.286 -4107.63 ENERGY: 1573 3125.7307 4044.1335 5647.5026 12.7743 -109029.7487 4285.1745 0.0000 0.0000 0.0000 -91914.4331 0.0000 -91914.4331 -91914.4331 0.0000 -4391.3522 -4387.4572 369451.9076 -4391.3522 -4387.4572 PRESSURE: 1574 -4486.76 -66.2655 -79.3308 -66.2655 -4583.69 92.1535 -79.3308 92.1535 -4116.52 GPRESSURE: 1574 -4472.72 -59.8067 -72.6358 -66.4054 -4568.27 89.4816 -66.5809 100.009 -4109.56 ENERGY: 1574 3143.3780 4058.9829 5647.3616 12.8282 -109055.3121 4295.1980 0.0000 0.0000 0.0000 -91897.5634 0.0000 -91897.5634 -91897.5634 0.0000 -4395.6570 -4383.5175 369451.9076 -4395.6570 -4383.5175 LINE MINIMIZER BRACKET: DX 0.000623357 0.00124671 DU -1.43734 16.8698 DUDX -7721.31 2891.09 24320.1 PRESSURE: 1575 -4477.88 -65.5943 -88.096 -65.5943 -4588.78 96.4318 -88.096 96.4318 -4109.57 GPRESSURE: 1575 -4474.91 -64.134 -85.533 -66.9435 -4581.88 92.6769 -82.6779 100.299 -4107.44 ENERGY: 1575 3124.7375 4042.5847 5647.5478 12.7758 -109026.2660 4283.9477 0.0000 0.0000 0.0000 -91914.6725 0.0000 -91914.6725 -91914.6725 0.0000 -4392.0770 -4388.0759 369451.9076 -4392.0770 -4388.0759 LINE MINIMIZER BRACKET: DX 0.000449967 0.00017339 DU -1.67674 0.2394 DUDX -7721.31 -66.0708 2891.09 PRESSURE: 1576 -4477.84 -65.6108 -87.9797 -65.6108 -4588.56 96.3861 -87.9797 96.3861 -4109.51 GPRESSURE: 1576 -4474.85 -64.0916 -85.37 -66.9481 -4581.68 92.6456 -82.4737 100.304 -4107.44 ENERGY: 1576 3124.8208 4042.7339 5647.5430 12.7756 -109026.5955 4284.0686 0.0000 0.0000 0.0000 -91914.6536 0.0000 -91914.6536 -91914.6536 0.0000 -4391.9711 -4387.9946 369451.9076 -4391.9711 -4387.9946 LINE MINIMIZER BRACKET: DX 0.000449967 1.7339e-05 DU -1.67674 0.018903 DUDX -7721.31 -66.0708 229.284 PRESSURE: 1577 -4477.88 -65.5938 -88.0874 -65.5938 -4588.76 96.4301 -88.0874 96.4301 -4109.56 GPRESSURE: 1577 -4474.9 -64.1275 -85.5196 -66.9424 -4581.86 92.6768 -82.6599 100.302 -4107.44 ENERGY: 1577 3124.7457 4042.5995 5647.5473 12.7758 -109026.2995 4283.9598 0.0000 0.0000 0.0000 -91914.6714 0.0000 -91914.6714 -91914.6714 0.0000 -4392.0668 -4388.0680 369451.9076 -4392.0668 -4388.0680 LINE MINIMIZER BRACKET: DX 0.000449967 1.7339e-06 DU -1.67674 0.00115616 DUDX -7721.31 -66.0708 -36.5426 PRESSURE: 1578 -4477.88 -65.5943 -88.096 -65.5943 -4588.78 96.4318 -88.096 96.4318 -4109.57 GPRESSURE: 1578 -4474.91 -64.134 -85.533 -66.9435 -4581.88 92.6769 -82.6779 100.299 -4107.44 ENERGY: 1578 3124.7375 4042.5847 5647.5478 12.7758 -109026.2660 4283.9477 0.0000 0.0000 0.0000 -91914.6725 0.0000 -91914.6725 -91914.6725 0.0000 -4392.0770 -4388.0759 369451.9076 -4392.0770 -4388.0759 LINE MINIMIZER REDUCING GRADIENT FROM 17672.3 TO 17.6723 PRESSURE: 1579 -4473.98 -62.4841 -89.273 -62.4841 -4581.63 92.8304 -89.273 92.8304 -4107.71 GPRESSURE: 1579 -4472.95 -59.2012 -87.087 -63.5845 -4581.12 92.5504 -82.1169 98.2882 -4110.44 ENERGY: 1579 3123.9354 4043.8063 5647.4189 12.8271 -109038.7960 4288.3239 0.0000 0.0000 0.0000 -91922.4844 0.0000 -91922.4844 -91922.4844 0.0000 -4387.7739 -4388.1663 369451.9076 -4387.7739 -4388.1663 PRESSURE: 1580 -4474.1 -59.3576 -90.5207 -59.3576 -4578.56 89.1611 -90.5207 89.1611 -4109.98 GPRESSURE: 1580 -4471.16 -54.2201 -88.6451 -60.1452 -4580.55 92.2903 -81.5667 96.138 -4113.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 3127.8474 4046.5810 5647.3623 12.9160 -109051.5085 4293.1711 0.0000 0.0000 0.0000 -91923.6307 0.0000 -91923.6307 -91923.6307 0.0000 -4387.5473 -4388.4571 369451.9076 -4387.5473 -4388.4571 PRESSURE: 1581 -4486.46 -53.3219 -93.1069 -53.3219 -4584.38 81.655 -93.1069 81.655 -4127.33 GPRESSURE: 1581 -4468.27 -44.3493 -91.6532 -53.3029 -4579.71 91.4102 -80.4088 91.4712 -4121.16 ENERGY: 1581 3149.7994 4056.7878 5647.4679 13.2058 -109077.6125 4304.3666 0.0000 0.0000 0.0000 -91905.9850 0.0000 -91905.9850 -91905.9850 0.0000 -4399.3917 -4389.7132 369451.9076 -4399.3917 -4389.7132 LINE MINIMIZER BRACKET: DX 0.000628953 0.00125791 DU -1.14631 17.6457 DUDX -7121.11 3448.75 24705.6 PRESSURE: 1582 -4473.72 -60.4328 -90.1036 -60.4328 -4579.24 90.396 -90.1036 90.396 -4108.86 GPRESSURE: 1582 -4471.82 -55.9051 -88.1332 -61.329 -4580.85 92.4194 -81.7426 96.8825 -4112.66 ENERGY: 1582 3126.0493 4045.5024 5647.3728 12.8828 -109047.4264 4291.5324 0.0000 0.0000 0.0000 -91924.0867 0.0000 -91924.0867 -91924.0867 0.0000 -4387.2749 -4388.4407 369451.9076 -4387.2749 -4388.4407 LINE MINIMIZER BRACKET: DX 0.000423208 0.000205745 DU -1.60229 0.455973 DUDX -7121.11 -12.1009 3448.75 LINE MINIMIZER REDUCING GRADIENT FROM 15972.6 TO 15.9726 PRESSURE: 1583 -4467.29 -59.1935 -85.7866 -59.1935 -4563.29 90.35 -85.7866 90.35 -4096.92 GPRESSURE: 1583 -4467.55 -52.4324 -87.1663 -57.8382 -4569.63 94.1343 -81.9985 97.0535 -4098.62 ENERGY: 1583 3125.3178 4042.7195 5647.2463 12.9178 -109054.8864 4294.9264 0.0000 0.0000 0.0000 -91931.7585 0.0000 -91931.7585 -91931.7585 0.0000 -4375.8313 -4378.6010 369451.9076 -4375.8313 -4378.6010 PRESSURE: 1584 -4464.64 -57.9803 -81.4709 -57.9803 -4551.08 90.3502 -81.4709 90.3502 -4088.73 GPRESSURE: 1584 -4463.65 -48.9224 -86.2146 -54.3005 -4558.63 95.9307 -82.2667 97.3035 -4084.85 ENERGY: 1584 3128.1793 4041.3456 5647.1799 12.9721 -109062.6242 4298.7098 0.0000 0.0000 0.0000 -91934.2374 0.0000 -91934.2374 -91934.2374 0.0000 -4368.1537 -4369.0430 369451.9076 -4368.1537 -4369.0430 PRESSURE: 1585 -4469.95 -55.7169 -72.2617 -55.7169 -4537.78 90.1114 -72.2617 90.1114 -4083.59 GPRESSURE: 1585 -4456.19 -41.8697 -83.7953 -47.2004 -4537.15 99.3558 -82.3138 97.6625 -4058.01 ENERGY: 1585 3144.6844 4042.8295 5647.2251 13.1380 -109078.6649 4307.5050 0.0000 0.0000 0.0000 -91923.2828 0.0000 -91923.2828 -91923.2828 0.0000 -4363.7708 -4350.4492 369451.9076 -4363.7708 -4350.4492 LINE MINIMIZER BRACKET: DX 0.000651604 0.00130321 DU -2.47888 10.9546 DUDX -7871.48 247.456 16583.8 PRESSURE: 1586 -4464.71 -58.0965 -81.8803 -58.0965 -4552.14 90.3518 -81.8803 90.3518 -4089.35 GPRESSURE: 1586 -4463.99 -49.2716 -86.2863 -54.6536 -4559.73 95.7534 -82.2159 97.2784 -4086.19 ENERGY: 1586 3127.7315 4041.4195 5647.1839 12.9658 -109061.8206 4298.3135 0.0000 0.0000 0.0000 -91934.2063 0.0000 -91934.2063 -91934.2063 0.0000 -4368.7343 -4369.9692 369451.9076 -4368.7343 -4369.9692 LINE MINIMIZER BRACKET: DX 6.51604e-05 0.00130321 DU -0.0311233 10.9546 DUDX -565.744 247.456 16583.8 PRESSURE: 1587 -4464.65 -57.9978 -81.5364 -57.9978 -4551.26 90.3617 -81.5364 90.3617 -4088.83 GPRESSURE: 1587 -4463.7 -48.9801 -86.2227 -54.3587 -4558.82 95.9113 -82.2529 97.3105 -4085.07 ENERGY: 1587 3128.1003 4041.3572 5647.1806 12.9710 -109062.4841 4298.6419 0.0000 0.0000 0.0000 -91934.2330 0.0000 -91934.2330 -91934.2330 0.0000 -4368.2472 -4369.1979 369451.9076 -4368.2472 -4369.1979 LINE MINIMIZER BRACKET: DX 1.11187e-05 0.00130321 DU -0.00435319 10.9546 DUDX 108.799 247.456 16583.8 PRESSURE: 1588 -4464.64 -57.9803 -81.4709 -57.9803 -4551.08 90.3502 -81.4709 90.3502 -4088.73 GPRESSURE: 1588 -4463.65 -48.9224 -86.2146 -54.3005 -4558.63 95.9307 -82.2667 97.3035 -4084.85 ENERGY: 1588 3128.1793 4041.3456 5647.1799 12.9721 -109062.6242 4298.7098 0.0000 0.0000 0.0000 -91934.2374 0.0000 -91934.2374 -91934.2374 0.0000 -4368.1537 -4369.0430 369451.9076 -4368.1537 -4369.0430 LINE MINIMIZER REDUCING GRADIENT FROM 17087.6 TO 17.0876 PRESSURE: 1589 -4453.34 -60.1906 -76.4071 -60.1906 -4547.27 91.5204 -76.4071 91.5204 -4081.76 GPRESSURE: 1589 -4455.29 -51.2483 -83.026 -56.174 -4560.41 95.1214 -80.9948 94.9351 -4080.43 ENERGY: 1589 3127.3793 4037.2766 5646.9768 12.9328 -109068.8674 4302.4965 0.0000 0.0000 0.0000 -91941.8054 0.0000 -91941.8054 -91941.8054 0.0000 -4360.7890 -4365.3772 369451.9076 -4360.7890 -4365.3772 PRESSURE: 1590 -4446.04 -62.3884 -71.3705 -62.3884 -4547.19 92.7644 -71.3705 92.7644 -4078.93 GPRESSURE: 1590 -4447.18 -53.4619 -79.8374 -57.9366 -4562.11 94.3999 -79.7174 92.6639 -4076.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 3130.6404 4034.8046 5646.8434 12.9144 -109075.2767 4306.6883 0.0000 0.0000 0.0000 -91943.3855 0.0000 -91943.3855 -91943.3855 0.0000 -4357.3876 -4361.9166 369451.9076 -4357.3876 -4361.9166 PRESSURE: 1591 -4443.17 -66.7669 -61.2512 -66.7669 -4558.71 95.0908 -61.2512 95.0908 -4085.24 GPRESSURE: 1591 -4431.5 -57.5826 -73.3242 -61.1734 -4565.73 92.8402 -77.06 88.0091 -4069.32 ENERGY: 1591 3149.4047 4034.6559 5646.7865 12.9404 -109088.5442 4316.3526 0.0000 0.0000 0.0000 -91928.4042 0.0000 -91928.4042 -91928.4042 0.0000 -4362.3753 -4355.5164 369451.9076 -4362.3753 -4355.5164 LINE MINIMIZER BRACKET: DX 0.000616533 0.00123307 DU -1.58005 14.9813 DUDX -7450.48 2229.37 21771.7 PRESSURE: 1592 -4447.44 -61.8758 -72.5707 -61.8758 -4546.84 92.504 -72.5707 92.504 -4079.18 GPRESSURE: 1592 -4449.1 -52.9539 -80.6085 -57.5329 -4561.69 94.5952 -80.0449 93.219 -4077.3 ENERGY: 1592 3129.5188 4035.2370 5646.8682 12.9168 -109073.7639 4305.6763 0.0000 0.0000 0.0000 -91943.5468 0.0000 -91943.5468 -91943.5468 0.0000 -4357.8182 -4362.6962 369451.9076 -4357.8182 -4362.6962 LINE MINIMIZER BRACKET: DX 0.000473124 0.000143409 DU -1.74134 0.161285 DUDX -7450.48 -26.5015 2229.37 PRESSURE: 1593 -4447.28 -61.9317 -72.4397 -61.9317 -4546.86 92.5374 -72.4397 92.5374 -4079.15 GPRESSURE: 1593 -4448.9 -53.0101 -80.5203 -57.579 -4561.72 94.5849 -80.0018 93.1707 -4077.22 ENERGY: 1593 3129.6211 4035.1899 5646.8656 12.9165 -109073.9112 4305.7765 0.0000 0.0000 0.0000 -91943.5417 0.0000 -91943.5417 -91943.5417 0.0000 -4357.7618 -4362.6147 369451.9076 -4357.7618 -4362.6147 LINE MINIMIZER BRACKET: DX 0.000473124 1.43409e-05 DU -1.74134 0.00505828 DUDX -7450.48 -26.5015 198.818 PRESSURE: 1594 -4447.43 -61.886 -72.5498 -61.886 -4546.85 92.5123 -72.5498 92.5123 -4079.18 GPRESSURE: 1594 -4449.09 -52.9648 -80.5918 -57.5421 -4561.69 94.5988 -80.0331 93.2195 -4077.31 ENERGY: 1594 3129.5290 4035.2323 5646.8680 12.9167 -109073.7869 4305.6863 0.0000 0.0000 0.0000 -91943.5546 0.0000 -91943.5546 -91943.5546 0.0000 -4357.8211 -4362.6970 369451.9076 -4357.8211 -4362.6970 LINE MINIMIZER BRACKET: DX 1.43409e-06 1.29068e-05 DU -0.00788237 0.0129406 DUDX -26.5015 -4.03082 198.818 LINE MINIMIZER REDUCING GRADIENT FROM 17523 TO 17.523 PRESSURE: 1595 -4441.74 -58.4424 -78.3449 -58.4424 -4548.56 94.4213 -78.3449 94.4213 -4081.49 GPRESSURE: 1595 -4441.79 -50.8403 -84.4381 -54.1059 -4561.06 95.9772 -84.3827 93.0655 -4079.19 ENERGY: 1595 3130.1036 4030.6672 5646.7251 12.9131 -109080.6932 4309.6230 0.0000 0.0000 0.0000 -91950.6612 0.0000 -91950.6612 -91950.6612 0.0000 -4357.2641 -4360.6806 369451.9076 -4357.2641 -4360.6806 PRESSURE: 1596 -4440.22 -55.0876 -84.0437 -55.0876 -4554.33 96.3894 -84.0437 96.3894 -4088.04 GPRESSURE: 1596 -4434.91 -48.7302 -88.2181 -50.6891 -4560.73 97.3723 -88.6593 92.9275 -4081.59 ENERGY: 1596 3135.6294 4027.7878 5646.6596 12.9416 -109087.8081 4313.9729 0.0000 0.0000 0.0000 -91950.8167 0.0000 -91950.8167 -91950.8167 0.0000 -4360.8627 -4359.0763 369451.9076 -4360.8627 -4359.0763 PRESSURE: 1597 -4449.64 -48.77 -95.1887 -48.77 -4577.94 100.769 -95.1887 100.769 -4114.47 GPRESSURE: 1597 -4422.33 -44.6956 -95.6028 -44.0954 -4560.83 100.511 -97.0833 92.9556 -4088.54 ENERGY: 1597 3161.5859 4027.0958 5646.7554 13.0950 -109102.8588 4323.9836 0.0000 0.0000 0.0000 -91930.3431 0.0000 -91930.3431 -91930.3431 0.0000 -4380.6808 -4357.2354 369451.9076 -4380.6808 -4357.2354 LINE MINIMIZER BRACKET: DX 0.000608055 0.00121611 DU -0.155468 20.4736 DUDX -6100.74 5364.55 28474.1 PRESSURE: 1598 -4440.47 -56.6792 -81.3149 -56.6792 -4551.04 95.4516 -81.3149 95.4516 -4084.35 GPRESSURE: 1598 -4438.18 -49.7384 -86.3999 -52.3215 -4560.82 96.7108 -86.6088 93.0017 -4080.35 ENERGY: 1598 3132.3740 4028.9516 5646.6813 12.9240 -109084.3794 4311.8443 0.0000 0.0000 0.0000 -91951.6042 0.0000 -91951.6042 -91951.6042 0.0000 -4358.6201 -4359.7846 369451.9076 -4358.6201 -4359.7846 LINE MINIMIZER BRACKET: DX 0.000317858 0.000290196 DU -0.942973 0.787505 DUDX -6100.74 -113.383 5364.55 PRESSURE: 1599 -4440.4 -56.5163 -81.5894 -56.5163 -4551.33 95.5446 -81.5894 95.5446 -4084.66 GPRESSURE: 1599 -4437.85 -49.6348 -86.5828 -52.155 -4560.82 96.7746 -86.8165 92.9939 -4080.46 ENERGY: 1599 3132.6487 4028.8179 5646.6783 12.9254 -109084.7187 4312.0528 0.0000 0.0000 0.0000 -91951.5955 0.0000 -91951.5955 -91951.5955 0.0000 -4358.8005 -4359.7080 369451.9076 -4358.8005 -4359.7080 LINE MINIMIZER BRACKET: DX 0.000317858 2.90196e-05 DU -0.942973 0.00866444 DUDX -6100.74 -113.383 433.882 PRESSURE: 1600 -4440.46 -56.6472 -81.3583 -56.6472 -4551.08 95.4656 -81.3583 95.4656 -4084.38 GPRESSURE: 1600 -4438.13 -49.7146 -86.4305 -52.2898 -4560.82 96.7203 -86.6431 93.0015 -4080.35 TIMING: 1600 CPU: 18.1471, 0.0109903/step Wall: 18.1471, 0.0109903/step, 0.00732687 hours remaining, 3779.773438 MB of memory 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 3132.4112 4028.9330 5646.6809 12.9242 -109084.4229 4311.8729 0.0000 0.0000 0.0000 -91951.6008 0.0000 -91951.6008 -91951.6008 0.0000 -4358.6411 -4359.7704 369451.9076 -4358.6411 -4359.7704 LINE MINIMIZER BRACKET: DX 0.000317858 3.99356e-06 DU -0.942973 0.00342048 DUDX -6100.74 -113.383 -38.1379 PRESSURE: 1601 -4440.47 -56.6792 -81.3149 -56.6792 -4551.04 95.4516 -81.3149 95.4516 -4084.35 GPRESSURE: 1601 -4438.18 -49.7384 -86.3999 -52.3215 -4560.82 96.7108 -86.6088 93.0017 -4080.35 ENERGY: 1601 3132.3740 4028.9516 5646.6813 12.9240 -109084.3793 4311.8443 0.0000 0.0000 0.0000 -91951.6042 0.0000 -91951.6042 -91951.6042 0.0000 -4358.6201 -4359.7846 369451.9076 -4358.6201 -4359.7846 LINE MINIMIZER REDUCING GRADIENT FROM 17473.1 TO 17.4731 PRESSURE: 1602 -4443.38 -56.0549 -80.7981 -56.0549 -4554.77 94.5852 -80.7981 94.5852 -4091.2 GPRESSURE: 1602 -4435.43 -52.5176 -84.4607 -53.0024 -4555.04 98.0395 -84.0081 93.8422 -4077.07 ENERGY: 1602 3133.7327 4025.2365 5646.4652 12.9028 -109093.3819 4315.4545 0.0000 0.0000 0.0000 -91959.5902 0.0000 -91959.5902 -91959.5902 0.0000 -4363.1164 -4355.8449 369451.9076 -4363.1164 -4355.8449 PRESSURE: 1603 -4450.41 -55.611 -80.2492 -55.611 -4562.45 93.8118 -80.2492 93.8118 -4102.12 GPRESSURE: 1603 -4432.98 -55.4543 -82.5108 -53.8469 -4549.45 99.4471 -81.3959 94.7655 -4074.18 ENERGY: 1603 3138.4498 4022.9040 5646.3308 12.9144 -109102.7184 4319.4722 0.0000 0.0000 0.0000 -91962.6471 0.0000 -91962.6471 -91962.6471 0.0000 -4371.6573 -4352.2035 369451.9076 -4371.6573 -4352.2035 PRESSURE: 1604 -4475.96 -54.3853 -78.9451 -54.3853 -4588.89 92.5395 -78.9451 92.5395 -4135.5 GPRESSURE: 1604 -4428.11 -60.9113 -78.4869 -55.1428 -4538.05 102.453 -76.0367 96.8136 -4068.95 ENERGY: 1604 3157.9937 4022.3903 5646.3013 13.0357 -109121.7294 4328.8035 0.0000 0.0000 0.0000 -91953.2049 0.0000 -91953.2049 -91953.2049 0.0000 -4400.1192 -4345.0350 369451.9076 -4400.1192 -4345.0350 LINE MINIMIZER BRACKET: DX 0.000604175 0.00120835 DU -3.05691 9.44225 DUDX -9103.82 -699.515 16263.3 PRESSURE: 1605 -4452.19 -55.4596 -80.1284 -55.4596 -4564.45 93.6697 -80.1284 93.6697 -4104.78 GPRESSURE: 1605 -4432.4 -55.9772 -82.1123 -53.951 -4548.36 99.7406 -80.8687 94.9553 -4073.64 ENERGY: 1605 3139.7968 4022.6035 5646.3136 12.9207 -109104.5851 4320.3262 0.0000 0.0000 0.0000 -91962.6244 0.0000 -91962.6244 -91962.6244 0.0000 -4373.8070 -4351.4654 369451.9076 -4373.8070 -4351.4654 LINE MINIMIZER BRACKET: DX 0.000604175 0.000120835 DU -3.05691 0.0227936 DUDX -9103.82 -699.515 986.326 PRESSURE: 1606 -4451.08 -55.5383 -80.2143 -55.5383 -4563.23 93.7649 -80.2143 93.7649 -4103.15 GPRESSURE: 1606 -4432.74 -55.6479 -82.3657 -53.8747 -4549.04 99.5704 -81.201 94.8495 -4073.97 ENERGY: 1606 3138.9642 4022.7790 5646.3237 12.9168 -109103.4565 4319.8065 0.0000 0.0000 0.0000 -91962.6663 0.0000 -91962.6663 -91962.6663 0.0000 -4372.4894 -4351.9157 369451.9076 -4372.4894 -4351.9157 LINE MINIMIZER BRACKET: DX 4.75854e-05 7.32495e-05 DU -0.0191989 0.0419925 DUDX -699.515 -35.8372 986.326 PRESSURE: 1607 -4451.2 -55.5396 -80.2072 -55.5396 -4563.34 93.7545 -80.2072 93.7545 -4103.31 GPRESSURE: 1607 -4432.71 -55.691 -82.3417 -53.891 -4548.96 99.5862 -81.1696 94.8591 -4073.93 ENERGY: 1607 3139.0452 4022.7606 5646.3226 12.9171 -109103.5659 4319.8582 0.0000 0.0000 0.0000 -91962.6622 0.0000 -91962.6622 -91962.6622 0.0000 -4372.6151 -4351.8672 369451.9076 -4372.6151 -4351.8672 LINE MINIMIZER BRACKET: DX 4.75854e-05 7.32495e-06 DU -0.0191989 0.00413565 DUDX -699.515 -35.8372 66.4166 PRESSURE: 1608 -4451.09 -55.5382 -80.2134 -55.5382 -4563.24 93.7616 -80.2134 93.7616 -4103.16 GPRESSURE: 1608 -4432.74 -55.6521 -82.3633 -53.8761 -4549.02 99.5698 -81.1975 94.8481 -4073.96 ENERGY: 1608 3138.9723 4022.7772 5646.3235 12.9168 -109103.4633 4319.8116 0.0000 0.0000 0.0000 -91962.6619 0.0000 -91962.6619 -91962.6619 0.0000 -4372.4976 -4351.9065 369451.9076 -4372.4976 -4351.9065 LINE MINIMIZER BRACKET: DX 4.75854e-05 7.32495e-07 DU -0.0191989 0.00447203 DUDX -699.515 -35.8372 -25.6546 PRESSURE: 1609 -4451.08 -55.5383 -80.2143 -55.5383 -4563.23 93.7649 -80.2143 93.7649 -4103.15 GPRESSURE: 1609 -4432.74 -55.6479 -82.3657 -53.8747 -4549.04 99.5704 -81.201 94.8495 -4073.97 ENERGY: 1609 3138.9642 4022.7790 5646.3237 12.9168 -109103.4565 4319.8065 0.0000 0.0000 0.0000 -91962.6664 0.0000 -91962.6664 -91962.6664 0.0000 -4372.4894 -4351.9157 369451.9076 -4372.4894 -4351.9157 LINE MINIMIZER REDUCING GRADIENT FROM 15410.2 TO 15.4102 PRESSURE: 1610 -4454.14 -49.5036 -77.4752 -49.5036 -4571.56 92.3127 -77.4752 92.3127 -4106.86 GPRESSURE: 1610 -4434.91 -52.0711 -81.0694 -49.1182 -4550.42 98.3941 -80.6757 93.4139 -4077.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 3137.6642 4022.1697 5646.1258 12.8957 -109111.8395 4323.0987 0.0000 0.0000 0.0000 -91969.8854 0.0000 -91969.8854 -91969.8854 0.0000 -4377.5204 -4354.2555 369451.9076 -4377.5204 -4354.2555 PRESSURE: 1611 -4460.81 -43.418 -74.7281 -43.418 -4583.37 90.814 -74.7281 90.814 -4114.16 GPRESSURE: 1611 -4437.37 -48.4369 -79.7844 -44.3237 -4551.89 97.1784 -80.1633 91.9467 -4081.31 ENERGY: 1611 3139.8235 4022.7809 5645.9745 12.8895 -109120.5062 4326.7722 0.0000 0.0000 0.0000 -91972.2657 0.0000 -91972.2657 -91972.2657 0.0000 -4386.1144 -4356.8580 369451.9076 -4386.1144 -4356.8580 PRESSURE: 1612 -4484.41 -31.2446 -69.2239 -31.2446 -4617.43 87.872 -69.2239 87.872 -4138.93 GPRESSURE: 1612 -4442.58 -41.1643 -77.2613 -34.7654 -4555.1 94.8422 -79.1879 89.1073 -4089.56 ENERGY: 1612 3154.5961 4027.6490 5645.8119 12.9217 -109138.3505 4335.3269 0.0000 0.0000 0.0000 -91962.0449 0.0000 -91962.0449 -91962.0449 0.0000 -4413.5894 -4362.4131 369451.9076 -4413.5894 -4362.4131 LINE MINIMIZER BRACKET: DX 0.000634043 0.00126809 DU -2.38024 10.2208 DUDX -7625 203.718 16025.8 PRESSURE: 1613 -4459.98 -44.0308 -75.003 -44.0308 -4582.12 90.9498 -75.003 90.9498 -4113.31 GPRESSURE: 1613 -4437.1 -48.8045 -79.9133 -44.8054 -4551.83 97.2844 -80.212 92.0799 -4080.95 ENERGY: 1613 3139.4514 4022.6650 5645.9875 12.8894 -109119.6659 4326.3873 0.0000 0.0000 0.0000 -91972.2853 0.0000 -91972.2853 -91972.2853 0.0000 -4385.1359 -4356.6260 369451.9076 -4385.1359 -4356.6260 LINE MINIMIZER BRACKET: DX 0.000570639 6.34043e-05 DU -2.39985 0.019603 DUDX -7625 -581.247 203.718 PRESSURE: 1614 -4460.23 -43.8369 -74.9173 -43.8369 -4582.53 90.9043 -74.9173 90.9043 -4113.58 GPRESSURE: 1614 -4437.17 -48.6904 -79.875 -44.6541 -4551.86 97.2488 -80.2002 92.0357 -4081.06 ENERGY: 1614 3139.5691 4022.7015 5645.9832 12.8894 -109119.9365 4326.5125 0.0000 0.0000 0.0000 -91972.2808 0.0000 -91972.2808 -91972.2808 0.0000 -4385.4478 -4356.6982 369451.9076 -4385.4478 -4356.6982 LINE MINIMIZER BRACKET: DX 0.000570639 2.06945e-05 DU -2.39985 0.00443965 DUDX -7625 -581.247 -325.102 PRESSURE: 1615 -4459.98 -44.0308 -75.003 -44.0308 -4582.12 90.9498 -75.003 90.9498 -4113.31 GPRESSURE: 1615 -4437.1 -48.8045 -79.9133 -44.8054 -4551.83 97.2844 -80.2121 92.0799 -4080.95 ENERGY: 1615 3139.4514 4022.6650 5645.9875 12.8894 -109119.6659 4326.3873 0.0000 0.0000 0.0000 -91972.2853 0.0000 -91972.2853 -91972.2853 0.0000 -4385.1359 -4356.6260 369451.9076 -4385.1359 -4356.6260 LINE MINIMIZER REDUCING GRADIENT FROM 18152.6 TO 18.1526 PRESSURE: 1616 -4458.26 -43.6986 -80.5237 -43.6986 -4578.31 91.0478 -80.5237 91.0478 -4106.14 GPRESSURE: 1616 -4436.81 -48.6249 -85.3256 -44.4912 -4544.99 95.2027 -87.5637 90.3029 -4080.83 ENERGY: 1616 3136.6589 4023.6387 5645.8965 12.8948 -109129.0739 4330.4532 0.0000 0.0000 0.0000 -91979.5319 0.0000 -91979.5319 -91979.5319 0.0000 -4380.9053 -4354.2121 369451.9076 -4380.9053 -4354.2121 PRESSURE: 1617 -4460.51 -43.3699 -86.0252 -43.3699 -4578.6 91.1684 -86.0252 91.1684 -4103.18 GPRESSURE: 1617 -4436.72 -48.4483 -90.7385 -44.2003 -4538.49 93.1111 -94.8865 88.5268 -4081.34 ENERGY: 1617 3138.5412 4026.3505 5645.8740 12.9343 -109138.7706 4334.9846 0.0000 0.0000 0.0000 -91980.0860 0.0000 -91980.0860 -91980.0860 0.0000 -4380.7607 -4352.1859 369451.9076 -4380.7607 -4352.1859 PRESSURE: 1618 -4477.05 -42.9873 -97.0576 -42.9873 -4590.79 91.364 -97.0576 91.364 -4109.46 GPRESSURE: 1618 -4437.35 -48.3767 -101.586 -43.9359 -4525.77 88.7714 -109.535 84.8304 -4083.8 ENERGY: 1618 3156.4059 4036.9953 5646.0344 13.1150 -109158.7989 4345.5258 0.0000 0.0000 0.0000 -91960.7224 0.0000 -91960.7224 -91960.7224 0.0000 -4392.4327 -4348.9742 369451.9076 -4392.4327 -4348.9742 LINE MINIMIZER BRACKET: DX 0.000586258 0.00117252 DU -0.554131 19.3636 DUDX -6605.46 5002.63 28459.1 PRESSURE: 1619 -4459.06 -43.4898 -83.7157 -43.4898 -4578.04 91.1288 -83.7157 91.1288 -4103.93 GPRESSURE: 1619 -4436.71 -48.4994 -88.4661 -44.3013 -4541.24 94.0081 -91.8147 89.2877 -4081.07 ENERGY: 1619 3137.1791 4024.9982 5645.8751 12.9136 -109134.6719 4333.0210 0.0000 0.0000 0.0000 -91980.6851 0.0000 -91980.6851 -91980.6851 0.0000 -4380.3395 -4353.0068 369451.9076 -4380.3395 -4353.0068 LINE MINIMIZER BRACKET: DX 0.000339712 0.000246546 DU -1.15317 0.599044 DUDX -6605.46 113.124 5002.63 PRESSURE: 1620 -4458.93 -43.5434 -83.3906 -43.5434 -4578.02 91.1033 -83.3906 91.1033 -4104.12 GPRESSURE: 1620 -4436.73 -48.5435 -88.1452 -44.3524 -4541.63 94.112 -91.3854 89.371 -4081.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 3137.0563 4024.8359 5645.8762 12.9112 -109134.1292 4332.7571 0.0000 0.0000 0.0000 -91980.6925 0.0000 -91980.6925 -91980.6925 0.0000 -4380.3568 -4353.1445 369451.9076 -4380.3568 -4353.1445 LINE MINIMIZER BRACKET: DX 0.000305741 3.39712e-05 DU -1.16065 0.00747115 DUDX -6605.46 -559.995 113.124 PRESSURE: 1621 -4458.99 -43.5275 -83.5131 -43.5275 -4578.03 91.1084 -83.5131 91.1084 -4104.05 GPRESSURE: 1621 -4436.74 -48.5312 -88.2663 -44.3376 -4541.5 94.0706 -91.5459 89.3366 -4081.07 ENERGY: 1621 3137.0986 4024.8935 5645.8758 12.9120 -109134.3320 4332.8516 0.0000 0.0000 0.0000 -91980.7005 0.0000 -91980.7005 -91980.7005 0.0000 -4380.3574 -4353.1035 369451.9076 -4380.3574 -4353.1035 LINE MINIMIZER BRACKET: DX 1.21959e-05 2.17753e-05 DU -0.0079303 0.0154015 DUDX -559.995 -318.315 113.124 PRESSURE: 1622 -4458.99 -43.5265 -83.5417 -43.5265 -4578.02 91.11 -83.5417 91.11 -4104.02 GPRESSURE: 1622 -4436.73 -48.5305 -88.2942 -44.3367 -4541.45 94.0598 -91.5847 89.3277 -4081.06 ENERGY: 1622 3137.1106 4024.9096 5645.8757 12.9122 -109134.3782 4332.8779 0.0000 0.0000 0.0000 -91980.6922 0.0000 -91980.6922 -91980.6922 0.0000 -4380.3475 -4353.0813 369451.9076 -4380.3475 -4353.0813 LINE MINIMIZER BRACKET: DX 1.21959e-05 3.37917e-06 DU -0.0079303 0.00828642 DUDX -559.995 -318.315 -251.373 PRESSURE: 1623 -4458.99 -43.5275 -83.5131 -43.5275 -4578.03 91.1084 -83.5131 91.1084 -4104.05 GPRESSURE: 1623 -4436.74 -48.5312 -88.2663 -44.3376 -4541.5 94.0706 -91.5459 89.3366 -4081.07 ENERGY: 1623 3137.0986 4024.8935 5645.8758 12.9120 -109134.3320 4332.8516 0.0000 0.0000 0.0000 -91980.7004 0.0000 -91980.7004 -91980.7004 0.0000 -4380.3574 -4353.1035 369451.9076 -4380.3574 -4353.1035 LINE MINIMIZER REDUCING GRADIENT FROM 15727.5 TO 15.7275 PRESSURE: 1624 -4454.36 -47.033 -86.0954 -47.033 -4573.75 91.0384 -86.0954 91.0384 -4096.2 GPRESSURE: 1624 -4437.01 -52.7388 -88.5089 -48.8339 -4543.58 90.7776 -94.3234 87.4948 -4079.44 ENERGY: 1624 3134.4669 4028.3246 5645.6682 12.9085 -109146.2734 4336.8640 0.0000 0.0000 0.0000 -91988.0412 0.0000 -91988.0412 -91988.0412 0.0000 -4374.7680 -4353.3456 369451.9076 -4374.7680 -4353.3456 PRESSURE: 1625 -4453.06 -50.7755 -88.6147 -50.7755 -4572.89 90.9251 -88.6147 90.9251 -4091.93 GPRESSURE: 1625 -4437.3 -57.1046 -88.6639 -53.5152 -4545.71 87.4464 -97.0233 85.6042 -4078.13 ENERGY: 1625 3135.0859 4033.0515 5645.5197 12.9259 -109158.4088 4341.2817 0.0000 0.0000 0.0000 -91990.5441 0.0000 -91990.5441 -91990.5441 0.0000 -4372.6251 -4353.7131 369451.9076 -4372.6251 -4353.7131 PRESSURE: 1626 -4460.56 -58.2838 -93.599 -58.2838 -4581.05 90.695 -93.599 90.695 -4093.65 GPRESSURE: 1626 -4437.96 -65.6734 -88.8666 -62.7787 -4549.8 80.7339 -102.332 81.7933 -4075.94 ENERGY: 1626 3146.1059 4046.3882 5645.3972 13.0237 -109183.0596 4351.3987 0.0000 0.0000 0.0000 -91980.7459 0.0000 -91980.7459 -91980.7459 0.0000 -4378.4180 -4354.5666 369451.9076 -4378.4180 -4354.5666 LINE MINIMIZER BRACKET: DX 0.000618292 0.00123658 DU -2.50286 9.79819 DUDX -7873.9 10.684 15910.4 PRESSURE: 1627 -4453.01 -50.4038 -88.3504 -50.4038 -4572.87 90.9495 -88.3504 90.9495 -4092.28 GPRESSURE: 1627 -4437.24 -56.6713 -88.6358 -53.052 -4545.55 87.7943 -96.7424 85.8054 -4078.33 ENERGY: 1627 3134.8776 4032.5205 5645.5319 12.9232 -109157.2207 4340.8213 0.0000 0.0000 0.0000 -91990.5461 0.0000 -91990.5461 -91990.5461 0.0000 -4372.7204 -4353.7063 369451.9076 -4372.7204 -4353.7063 LINE MINIMIZER BRACKET: DX 0.000556463 6.18292e-05 DU -2.50492 0.00206524 DUDX -7873.9 -779.395 10.684 PRESSURE: 1628 -4453.02 -50.5816 -88.4829 -50.5816 -4572.9 90.9364 -88.4829 90.9364 -4092.11 GPRESSURE: 1628 -4437.26 -56.8786 -88.6555 -53.2739 -4545.65 87.6274 -96.8822 85.7074 -4078.23 ENERGY: 1628 3134.9734 4032.7735 5645.5260 12.9245 -109157.7957 4341.0415 0.0000 0.0000 0.0000 -91990.5568 0.0000 -91990.5568 -91990.5568 0.0000 -4372.6763 -4353.7152 369451.9076 -4372.6763 -4353.7152 LINE MINIMIZER BRACKET: DX 2.96441e-05 3.21851e-05 DU -0.010684 0.0127493 DUDX -779.395 -400.493 10.684 PRESSURE: 1629 -4453.03 -50.6351 -88.5129 -50.6351 -4572.88 90.9336 -88.5129 90.9336 -4092.05 GPRESSURE: 1629 -4437.27 -56.9401 -88.6552 -53.3392 -4545.65 87.5822 -96.9139 85.6815 -4078.2 ENERGY: 1629 3135.0009 4032.8430 5645.5244 12.9248 -109157.9419 4341.1018 0.0000 0.0000 0.0000 -91990.5470 0.0000 -91990.5470 -91990.5470 0.0000 -4372.6543 -4353.7063 369451.9076 -4372.6543 -4353.7063 LINE MINIMIZER BRACKET: DX 2.96441e-05 8.09038e-06 DU -0.010684 0.0098197 DUDX -779.395 -400.493 -297.081 PRESSURE: 1630 -4453.02 -50.5816 -88.4829 -50.5816 -4572.9 90.9364 -88.4829 90.9364 -4092.11 GPRESSURE: 1630 -4437.26 -56.8787 -88.6555 -53.2739 -4545.65 87.6274 -96.8822 85.7074 -4078.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 3134.9734 4032.7735 5645.5260 12.9245 -109157.7957 4341.0415 0.0000 0.0000 0.0000 -91990.5568 0.0000 -91990.5568 -91990.5568 0.0000 -4372.6763 -4353.7152 369451.9076 -4372.6763 -4353.7152 LINE MINIMIZER REDUCING GRADIENT FROM 15488.2 TO 15.4882 PRESSURE: 1631 -4440.38 -48.971 -89.2804 -48.971 -4558.12 87.4002 -89.2804 87.4002 -4080.65 GPRESSURE: 1631 -4431.22 -53.5739 -85.5138 -49.8629 -4540.07 86.3675 -95.7755 85.1536 -4073.75 ENERGY: 1631 3132.5840 4036.7837 5645.4102 12.8987 -109170.2601 4344.5924 0.0000 0.0000 0.0000 -91997.9911 0.0000 -91997.9911 -91997.9911 0.0000 -4359.7159 -4348.3482 369451.9076 -4359.7159 -4348.3482 PRESSURE: 1632 -4430.87 -47.3356 -90.0926 -47.3356 -4546.57 83.9616 -90.0926 83.9616 -4072.55 GPRESSURE: 1632 -4425.13 -50.2477 -82.3998 -46.4466 -4534.46 85.2181 -94.7042 84.7074 -4069.57 ENERGY: 1632 3133.0577 4041.8932 5645.3454 12.8874 -109182.8710 4348.5341 0.0000 0.0000 0.0000 -92001.1531 0.0000 -92001.1531 -92001.1531 0.0000 -4349.9966 -4343.0550 369451.9076 -4349.9966 -4343.0550 PRESSURE: 1633 -4421.79 -43.9483 -91.5369 -43.9483 -4533.28 76.9891 -91.5369 76.9891 -4066.05 GPRESSURE: 1633 -4413.34 -43.4862 -76.0463 -39.5585 -4523.21 82.8751 -92.4675 83.7577 -4061.74 ENERGY: 1633 3142.5962 4055.4059 5645.3701 12.9084 -109208.6645 4357.6524 0.0000 0.0000 0.0000 -91994.7314 0.0000 -91994.7314 -91994.7314 0.0000 -4340.3743 -4332.7620 369451.9076 -4340.3743 -4332.7620 LINE MINIMIZER BRACKET: DX 0.000616259 0.00123252 DU -3.16201 6.42173 DUDX -8579.93 -1650.58 12303.3 PRESSURE: 1634 -4429.09 -46.922 -90.2955 -46.922 -4544.29 83.1011 -90.2955 83.1011 -4071.03 GPRESSURE: 1634 -4423.7 -49.4281 -81.663 -45.6056 -4533.12 84.9118 -94.4547 84.5708 -4068.54 ENERGY: 1634 3133.5988 4043.2864 5645.3375 12.8869 -109185.9211 4349.5423 0.0000 0.0000 0.0000 -92001.2692 0.0000 -92001.2692 -92001.2692 0.0000 -4348.1348 -4341.7859 369451.9076 -4348.1348 -4341.7859 LINE MINIMIZER BRACKET: DX 0.00014826 0.00108426 DU -0.116057 6.53778 DUDX -1650.58 20.2957 12303.3 PRESSURE: 1635 -4429.26 -46.9697 -90.2718 -46.9697 -4544.54 83.1818 -90.2718 83.1818 -4071.19 GPRESSURE: 1635 -4423.84 -49.5165 -81.7336 -45.6961 -4533.28 84.9372 -94.4765 84.5791 -4068.66 ENERGY: 1635 3133.5372 4043.1442 5645.3381 12.8869 -109185.6298 4349.4405 0.0000 0.0000 0.0000 -92001.2829 0.0000 -92001.2829 -92001.2829 0.0000 -4348.3274 -4341.9272 369451.9076 -4348.3274 -4341.9272 LINE MINIMIZER BRACKET: DX 0.000133434 1.4826e-05 DU -0.12974 0.013683 DUDX -1650.58 -146.932 20.2957 PRESSURE: 1636 -4429.24 -46.9633 -90.2716 -46.9633 -4544.52 83.1723 -90.2716 83.1723 -4071.17 GPRESSURE: 1636 -4423.83 -49.5061 -81.724 -45.6854 -4533.27 84.9331 -94.472 84.5767 -4068.65 ENERGY: 1636 3133.5433 4043.1584 5645.3381 12.8869 -109185.6625 4349.4506 0.0000 0.0000 0.0000 -92001.2851 0.0000 -92001.2851 -92001.2851 0.0000 -4348.3117 -4341.9166 369451.9076 -4348.3117 -4341.9166 LINE MINIMIZER BRACKET: DX 1.4826e-06 1.33434e-05 DU -0.0022676 0.0159506 DUDX -146.932 -130.208 20.2957 PRESSURE: 1637 -4429.23 -46.961 -90.2743 -46.961 -4544.5 83.1666 -90.2743 83.1666 -4071.16 GPRESSURE: 1637 -4423.82 -49.5 -81.7178 -45.6795 -4533.26 84.9324 -94.4704 84.577 -4068.65 ENERGY: 1637 3133.5488 4043.1712 5645.3380 12.8869 -109185.6925 4349.4598 0.0000 0.0000 0.0000 -92001.2879 0.0000 -92001.2879 -92001.2879 0.0000 -4348.2983 -4341.9080 369451.9076 -4348.2983 -4341.9080 LINE MINIMIZER BRACKET: DX 1.33434e-06 1.20091e-05 DU -0.00271805 0.0186687 DUDX -130.208 -115.215 20.2957 PRESSURE: 1638 -4429.22 -46.9582 -90.2773 -46.9582 -4544.49 83.1602 -90.2773 83.1602 -4071.15 GPRESSURE: 1638 -4423.81 -49.4941 -81.7129 -45.6733 -4533.25 84.9305 -94.4696 84.5765 -4068.64 ENERGY: 1638 3133.5537 4043.1827 5645.3379 12.8869 -109185.7196 4349.4680 0.0000 0.0000 0.0000 -92001.2903 0.0000 -92001.2903 -92001.2903 0.0000 -4348.2864 -4341.9001 369451.9076 -4348.2864 -4341.9001 LINE MINIMIZER BRACKET: DX 1.20091e-06 1.08082e-05 DU -0.00245518 0.0211238 DUDX -115.215 -101.67 20.2957 PRESSURE: 1639 -4429.21 -46.9512 -90.282 -46.9512 -4544.47 83.1532 -90.282 83.1532 -4071.14 GPRESSURE: 1639 -4423.8 -49.4841 -81.7108 -45.6635 -4533.24 84.9275 -94.4707 84.5749 -4068.62 ENERGY: 1639 3133.5582 4043.1931 5645.3379 12.8869 -109185.7386 4349.4755 0.0000 0.0000 0.0000 -92001.2871 0.0000 -92001.2871 -92001.2871 0.0000 -4348.2700 -4341.8874 369451.9076 -4348.2700 -4341.8874 LINE MINIMIZER BRACKET: DX 1.20091e-06 1.08082e-06 DU -0.00245518 0.00323531 DUDX -115.215 -101.67 -89.4959 PRESSURE: 1640 -4429.22 -46.9582 -90.2773 -46.9582 -4544.49 83.1602 -90.2773 83.1602 -4071.15 GPRESSURE: 1640 -4423.81 -49.4941 -81.7129 -45.6733 -4533.25 84.9305 -94.4696 84.5765 -4068.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 3133.5537 4043.1827 5645.3379 12.8869 -109185.7196 4349.4680 0.0000 0.0000 0.0000 -92001.2903 0.0000 -92001.2903 -92001.2903 0.0000 -4348.2864 -4341.9001 369451.9076 -4348.2864 -4341.9001 LINE MINIMIZER REDUCING GRADIENT FROM 18171 TO 18.171 PRESSURE: 1641 -4417.73 -48.1103 -87.0191 -48.1103 -4529.66 82.2049 -87.0191 82.2049 -4057.55 GPRESSURE: 1641 -4420.26 -49.7625 -79.2843 -45.4428 -4531.04 84.2822 -90.5904 85.463 -4064.2 ENERGY: 1641 3131.2356 4045.5204 5645.2841 12.8398 -109197.4731 4354.2439 0.0000 0.0000 0.0000 -92008.3494 0.0000 -92008.3494 -92008.3494 0.0000 -4334.9795 -4338.5016 369451.9076 -4334.9795 -4338.5016 PRESSURE: 1642 -4410.15 -49.2794 -83.7551 -49.2794 -4518.97 81.3141 -83.7551 81.3141 -4048.04 GPRESSURE: 1642 -4416.91 -50.0543 -76.85 -45.2397 -4529.11 83.7091 -86.7049 86.3907 -4060.31 ENERGY: 1642 3133.4022 4049.2264 5645.2805 12.8122 -109209.4667 4359.4889 0.0000 0.0000 0.0000 -92009.2565 0.0000 -92009.2565 -92009.2565 0.0000 -4325.7175 -4335.4404 369451.9076 -4325.7175 -4335.4404 PRESSURE: 1643 -4406.6 -51.4093 -77.4755 -51.4093 -4509.13 79.6914 -77.4755 79.6914 -4040.51 GPRESSURE: 1643 -4410.61 -50.397 -72.2484 -44.637 -4525.15 82.6868 -79.2343 88.3519 -4053.41 ENERGY: 1643 3151.2062 4060.7485 5645.4246 12.8152 -109233.6760 4371.4703 0.0000 0.0000 0.0000 -91992.0112 0.0000 -91992.0112 -91992.0112 0.0000 -4318.7498 -4329.7233 369451.9076 -4318.7498 -4329.7233 LINE MINIMIZER BRACKET: DX 0.00055797 0.00111594 DU -0.907023 17.2453 DUDX -7043.21 4123.79 26631.2 PRESSURE: 1644 -4412.44 -48.8378 -84.8924 -48.8378 -4522.35 81.6021 -84.8924 81.6021 -4051.04 GPRESSURE: 1644 -4418.11 -49.9278 -77.6856 -45.291 -4529.79 83.8822 -88.0647 86.0286 -4061.7 ENERGY: 1644 3132.1094 4047.7399 5645.2760 12.8198 -109205.1706 4357.5527 0.0000 0.0000 0.0000 -92009.6728 0.0000 -92009.6728 -92009.6728 0.0000 -4328.6090 -4336.5346 369451.9076 -4328.6090 -4336.5346 LINE MINIMIZER BRACKET: DX 0.000357865 0.000200105 DU -1.32335 0.416325 DUDX -7043.21 113.698 4123.79 PRESSURE: 1645 -4412.87 -48.7654 -85.1127 -48.7654 -4523 81.6678 -85.1127 81.6678 -4051.6 GPRESSURE: 1645 -4418.3 -49.9116 -77.8537 -45.3062 -4529.91 83.9266 -88.3253 85.9774 -4061.92 ENERGY: 1645 3131.9390 4047.4926 5645.2759 12.8215 -109204.3829 4357.2130 0.0000 0.0000 0.0000 -92009.6410 0.0000 -92009.6410 -92009.6410 0.0000 -4329.1571 -4336.7109 369451.9076 -4329.1571 -4336.7109 LINE MINIMIZER BRACKET: DX 3.57865e-05 0.000200105 DU -0.0318193 0.416325 DUDX -603.055 113.698 4123.79 PRESSURE: 1646 -4412.47 -48.8318 -84.9105 -48.8318 -4522.41 81.6058 -84.9105 81.6058 -4051.09 GPRESSURE: 1646 -4418.13 -49.9274 -77.6989 -45.2932 -4529.8 83.8839 -88.0873 86.0213 -4061.72 ENERGY: 1646 3132.0915 4047.7149 5645.2760 12.8200 -109205.0892 4357.5186 0.0000 0.0000 0.0000 -92009.6682 0.0000 -92009.6682 -92009.6682 0.0000 -4328.6604 -4336.5497 369451.9076 -4328.6604 -4336.5497 LINE MINIMIZER BRACKET: DX 3.57865e-06 0.000200105 DU -0.00464347 0.416325 DUDX 42.1179 113.698 4123.79 PRESSURE: 1647 -4412.44 -48.8378 -84.8924 -48.8378 -4522.35 81.6021 -84.8924 81.6021 -4051.04 GPRESSURE: 1647 -4418.11 -49.9278 -77.6856 -45.291 -4529.79 83.8822 -88.0647 86.0286 -4061.7 ENERGY: 1647 3132.1094 4047.7399 5645.2760 12.8198 -109205.1706 4357.5527 0.0000 0.0000 0.0000 -92009.6728 0.0000 -92009.6728 -92009.6728 0.0000 -4328.6090 -4336.5346 369451.9076 -4328.6090 -4336.5346 LINE MINIMIZER REDUCING GRADIENT FROM 17160.7 TO 17.1607 PRESSURE: 1648 -4398.97 -45.7953 -86.524 -45.7953 -4502.98 83.8596 -86.524 83.8596 -4038.9 GPRESSURE: 1648 -4411.86 -45.667 -82.7016 -41.0445 -4521.32 84.5697 -90.06 88.7487 -4054.5 ENERGY: 1648 3129.6668 4046.9771 5645.0418 12.7647 -109212.8675 4361.7894 0.0000 0.0000 0.0000 -92016.6276 0.0000 -92016.6276 -92016.6276 0.0000 -4313.6162 -4329.2293 369451.9076 -4313.6162 -4329.2293 PRESSURE: 1649 -4389.47 -42.7784 -88.3615 -42.7784 -4487.39 86.0895 -88.3615 86.0895 -4030.53 GPRESSURE: 1649 -4405.95 -41.4067 -87.9076 -36.8036 -4512.87 85.2764 -92.2426 91.497 -4047.62 ENERGY: 1649 3130.9396 4047.5527 5644.8613 12.7322 -109220.7786 4366.4518 0.0000 0.0000 0.0000 -92018.2410 0.0000 -92018.2410 -92018.2410 0.0000 -4302.4660 -4322.1462 369451.9076 -4302.4660 -4322.1462 PRESSURE: 1650 -4381.96 -36.8996 -91.9708 -36.8996 -4467.67 90.7075 -91.9708 90.7075 -4024.97 GPRESSURE: 1650 -4394.68 -32.9506 -98.2478 -28.4242 -4496.11 86.9942 -96.5083 97.2784 -4034.65 TIMING: 1650 CPU: 18.6968, 0.0109938/step Wall: 18.6968, 0.0109938/step, 0.00717653 hours remaining, 3779.773438 MB of memory 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 3144.6334 4052.7353 5644.6626 12.7363 -109237.1400 4377.1254 0.0000 0.0000 0.0000 -92005.2470 0.0000 -92005.2470 -92005.2470 0.0000 -4291.5323 -4308.4785 369451.9076 -4291.5323 -4308.4785 LINE MINIMIZER BRACKET: DX 0.000567081 0.00113416 DU -1.61349 12.994 DUDX -7650.34 1893.26 21137.1 PRESSURE: 1651 -4391.06 -43.396 -87.9825 -43.396 -4490.19 85.6306 -87.9825 85.6306 -4031.9 GPRESSURE: 1651 -4407.12 -42.2742 -86.8524 -37.6665 -4514.55 85.1181 -91.797 90.9289 -4048.97 ENERGY: 1651 3130.3885 4047.3305 5644.8930 12.7369 -109219.1799 4365.4855 0.0000 0.0000 0.0000 -92018.3454 0.0000 -92018.3454 -92018.3454 0.0000 -4304.3857 -4323.5449 369451.9076 -4304.3857 -4323.5449 LINE MINIMIZER BRACKET: DX 0.000453793 0.000113288 DU -1.71784 0.104353 DUDX -7650.34 -16.7396 1893.26 LINE MINIMIZER REDUCING GRADIENT FROM 13960.1 TO 13.9601 PRESSURE: 1652 -4389.3 -47.4214 -89.1251 -47.4214 -4489.32 84.521 -89.1251 84.521 -4026.78 GPRESSURE: 1652 -4404.4 -43.6737 -87.3508 -40.7363 -4513.37 84.3499 -91.4692 91.0218 -4039.36 ENERGY: 1652 3129.9955 4044.3109 5644.7554 12.7328 -109225.5439 4368.9053 0.0000 0.0000 0.0000 -92024.8439 0.0000 -92024.8439 -92024.8439 0.0000 -4301.7981 -4319.0447 369451.9076 -4301.7981 -4319.0447 PRESSURE: 1653 -4390.71 -51.4249 -90.1867 -51.4249 -4491.61 83.3754 -90.1867 83.3754 -4024.88 GPRESSURE: 1653 -4401.97 -45.0203 -87.7361 -43.7646 -4512.35 83.6131 -91.0562 91.1456 -4030.06 ENERGY: 1653 3132.5662 4042.4349 5644.6631 12.7439 -109232.1340 4372.6484 0.0000 0.0000 0.0000 -92027.0776 0.0000 -92027.0776 -92027.0776 0.0000 -4302.4002 -4314.7928 369451.9076 -4302.4002 -4314.7928 PRESSURE: 1654 -4402.16 -59.4428 -92.142 -59.4428 -4504.94 80.7193 -92.142 80.7193 -4030.44 GPRESSURE: 1654 -4397.01 -47.6748 -88.2918 -49.8148 -4509.98 81.9561 -90.0542 91.2053 -4012.03 ENERGY: 1654 3146.5971 4042.1245 5644.6146 12.8114 -109245.3938 4381.1516 0.0000 0.0000 0.0000 -92018.0947 0.0000 -92018.0947 -92018.0947 0.0000 -4312.5116 -4306.3371 369451.9076 -4312.5116 -4306.3371 LINE MINIMIZER BRACKET: DX 0.000623161 0.00124632 DU -2.23373 8.98294 DUDX -6943.2 93.4647 14248.7 PRESSURE: 1655 -4390.4 -51.0254 -90.0922 -51.0254 -4491.25 83.4781 -90.0922 83.4781 -4024.93 GPRESSURE: 1655 -4402.18 -44.8896 -87.7104 -43.4639 -4512.46 83.6738 -91.1102 91.1204 -4030.98 ENERGY: 1655 3132.1758 4042.5710 5644.6703 12.7421 -109231.4629 4372.2593 0.0000 0.0000 0.0000 -92027.0446 0.0000 -92027.0446 -92027.0446 0.0000 -4302.1948 -4315.2058 369451.9076 -4302.1948 -4315.2058 LINE MINIMIZER BRACKET: DX 6.23161e-05 0.00124632 DU -0.0330274 8.98294 DUDX -611.256 93.4647 14248.7 PRESSURE: 1656 -4390.68 -51.3857 -90.1837 -51.3857 -4491.58 83.386 -90.1837 83.386 -4024.88 GPRESSURE: 1656 -4401.99 -45.0078 -87.7401 -43.7353 -4512.37 83.6192 -91.0679 91.1435 -4030.15 ENERGY: 1656 3132.5258 4042.4480 5644.6638 12.7437 -109232.0701 4372.6094 0.0000 0.0000 0.0000 -92027.0795 0.0000 -92027.0795 -92027.0795 0.0000 -4302.3817 -4314.8376 369451.9076 -4302.3817 -4314.8376 LINE MINIMIZER BRACKET: DX 5.60845e-05 6.23161e-06 DU -0.0349338 0.00190642 DUDX -611.256 22.9526 93.4647 PRESSURE: 1657 -4390.65 -51.3497 -90.1705 -51.3497 -4491.54 83.3871 -90.1705 83.3871 -4024.89 GPRESSURE: 1657 -4402.01 -44.9964 -87.7332 -43.7083 -4512.38 83.6163 -91.0679 91.1328 -4030.24 ENERGY: 1657 3132.4897 4042.4599 5644.6644 12.7435 -109232.0096 4372.5742 0.0000 0.0000 0.0000 -92027.0779 0.0000 -92027.0779 -92027.0779 0.0000 -4302.3622 -4314.8745 369451.9076 -4302.3622 -4314.8745 LINE MINIMIZER BRACKET: DX 5.60845e-06 6.23161e-06 DU -0.00160829 0.00190642 DUDX -40.455 22.9526 93.4647 PRESSURE: 1658 -4390.68 -51.3812 -90.1802 -51.3812 -4491.57 83.3863 -90.1802 83.3863 -4024.88 GPRESSURE: 1658 -4401.99 -45.006 -87.7374 -43.7317 -4512.37 83.6192 -91.0658 91.1426 -4030.16 ENERGY: 1658 3132.5222 4042.4492 5644.6638 12.7437 -109232.0642 4372.6059 0.0000 0.0000 0.0000 -92027.0795 0.0000 -92027.0795 -92027.0795 0.0000 -4302.3799 -4314.8414 369451.9076 -4302.3799 -4314.8414 LINE MINIMIZER BRACKET: DX 5.60845e-07 6.23161e-06 DU -1.05734e-05 0.00190642 DUDX 16.6509 22.9526 93.4647 PRESSURE: 1659 -4390.68 -51.3857 -90.1837 -51.3857 -4491.58 83.386 -90.1837 83.386 -4024.88 GPRESSURE: 1659 -4401.99 -45.0078 -87.7401 -43.7353 -4512.37 83.6192 -91.0679 91.1435 -4030.15 ENERGY: 1659 3132.5258 4042.4480 5644.6638 12.7437 -109232.0701 4372.6094 0.0000 0.0000 0.0000 -92027.0795 0.0000 -92027.0795 -92027.0795 0.0000 -4302.3817 -4314.8376 369451.9076 -4302.3817 -4314.8376 LDB: ============= START OF LOAD BALANCING ============== 20.7788 LDB: ============== END OF LOAD BALANCING =============== 20.7789 LDB: =============== DONE WITH MIGRATION ================ 20.7799 LINE MINIMIZER REDUCING GRADIENT FROM 16598.5 TO 16.5985 Info: useSync: 1 useProxySync: 0 PRESSURE: 1660 -4402.08 -49.9313 -87.6787 -49.9313 -4503.64 83.0498 -87.6787 83.0498 -4039.1 GPRESSURE: 1660 -4405.35 -44.4145 -86.2984 -44.6524 -4514.9 82.2244 -89.2463 90.1504 -4037.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 3134.7602 4037.8035 5644.4901 12.7677 -109241.1564 4377.0371 0.0000 0.0000 0.0000 -92034.2978 0.0000 -92034.2978 -92034.2978 0.0000 -4314.9405 -4319.3964 369451.9076 -4314.9405 -4319.3964 PRESSURE: 1661 -4416.84 -48.5089 -85.1309 -48.5089 -4519.2 82.6712 -85.1309 82.6712 -4056.89 GPRESSURE: 1661 -4408.65 -43.8375 -84.7977 -45.6015 -4517.49 80.8251 -87.3777 89.154 -4045.96 ENERGY: 1661 3139.7615 4034.3092 5644.3631 12.8131 -109250.3407 4381.8305 0.0000 0.0000 0.0000 -92037.2634 0.0000 -92037.2634 -92037.2634 0.0000 -4330.9762 -4324.0338 369451.9076 -4330.9762 -4324.0338 PRESSURE: 1662 -4457.17 -45.567 -80.3305 -45.567 -4560.71 81.7742 -80.3305 81.7742 -4103.34 GPRESSURE: 1662 -4415.8 -42.5489 -82.0657 -47.392 -4522.73 77.9618 -83.9728 87.0742 -4062.88 ENERGY: 1662 3158.1199 4030.7614 5644.2492 12.9673 -109269.2948 4392.5736 0.0000 0.0000 0.0000 -92030.6234 0.0000 -92030.6234 -92030.6234 0.0000 -4373.7420 -4333.8021 369451.9076 -4373.7420 -4333.8021 LINE MINIMIZER BRACKET: DX 0.000562848 0.0011257 DU -2.96553 6.64 DUDX -9118.55 -1600.96 13598.7 PRESSURE: 1663 -4420.44 -48.2226 -84.6381 -48.2226 -4522.94 82.5928 -84.6381 82.5928 -4061.09 GPRESSURE: 1663 -4409.37 -43.729 -84.5277 -45.8176 -4518.02 80.534 -87.0295 88.9473 -4047.64 ENERGY: 1663 3141.1886 4033.7120 5644.3420 12.8256 -109252.2917 4382.9025 0.0000 0.0000 0.0000 -92037.3211 0.0000 -92037.3211 -92037.3211 0.0000 -4334.8253 -4325.0097 369451.9076 -4334.8253 -4325.0097 LINE MINIMIZER BRACKET: DX 0.000120154 0.00100554 DU -0.0576909 6.69769 DUDX -1600.96 9.9329 13598.7 LINE MINIMIZER REDUCING GRADIENT FROM 20107.4 TO 20.1074 PRESSURE: 1664 -4434.58 -44.5947 -86.4347 -44.5947 -4530.27 82.583 -86.4347 82.583 -4072.2 GPRESSURE: 1664 -4412.56 -40.4686 -87.5419 -43.1367 -4509.27 81.7233 -90.2637 89.5991 -4052.92 ENERGY: 1664 3143.1049 4029.3324 5644.0191 12.8305 -109261.3602 4387.6292 0.0000 0.0000 0.0000 -92044.4441 0.0000 -92044.4441 -92044.4441 0.0000 -4345.6844 -4324.9151 369451.9076 -4345.6844 -4324.9151 PRESSURE: 1665 -4453.45 -40.8909 -88.3326 -40.8909 -4541.98 82.5782 -88.3326 82.5782 -4087.8 GPRESSURE: 1665 -4416.26 -37.1434 -90.5859 -40.3853 -4500.65 83.0145 -93.5432 90.3402 -4058.64 ENERGY: 1665 3149.2890 4026.5483 5643.7555 12.8583 -109270.7255 4392.8060 0.0000 0.0000 0.0000 -92045.4683 0.0000 -92045.4683 -92045.4683 0.0000 -4361.0784 -4325.1855 369451.9076 -4361.0784 -4325.1855 PRESSURE: 1666 -4504.12 -33.6824 -92.5533 -33.6824 -4577.98 82.0122 -92.5533 82.0122 -4131.91 GPRESSURE: 1666 -4423.86 -30.6955 -96.9683 -35.0994 -4483.25 85.2853 -100.379 91.496 -4070.96 ENERGY: 1666 3174.5544 4025.7735 5643.4063 12.9833 -109289.6337 4404.5890 0.0000 0.0000 0.0000 -92028.3272 0.0000 -92028.3272 -92028.3272 0.0000 -4404.6688 -4326.0233 369451.9076 -4404.6688 -4326.0233 LINE MINIMIZER BRACKET: DX 0.000509533 0.00101907 DU -1.02427 17.1412 DUDX -7880.66 4420.8 29329.2 PRESSURE: 1667 -4446.6 -42.1761 -87.6882 -42.1761 -4537.53 82.583 -87.6882 82.583 -4082.05 GPRESSURE: 1667 -4415.11 -38.3017 -89.5539 -41.3421 -4503.66 82.562 -92.4299 90.0775 -4056.74 ENERGY: 1667 3146.6809 4027.3252 5643.8394 12.8462 -109267.5842 4390.9748 0.0000 0.0000 0.0000 -92045.9177 0.0000 -92045.9177 -92045.9177 0.0000 -4355.3930 -4325.1669 369451.9076 -4355.3930 -4325.1669 LINE MINIMIZER BRACKET: DX 0.000334402 0.000175131 DU -1.47364 0.44937 DUDX -7880.66 182.982 4420.8 PRESSURE: 1668 -4445.3 -42.4044 -87.5637 -42.4044 -4536.72 82.5908 -87.5637 82.5908 -4080.97 GPRESSURE: 1668 -4414.84 -38.5047 -89.3535 -41.5079 -4504.22 82.483 -92.2151 90.0359 -4056.34 ENERGY: 1668 3146.2405 4027.4950 5643.8562 12.8442 -109266.9535 4390.6313 0.0000 0.0000 0.0000 -92045.8863 0.0000 -92045.8863 -92045.8863 0.0000 -4354.3317 -4325.1332 369451.9076 -4354.3317 -4325.1332 LINE MINIMIZER BRACKET: DX 3.34402e-05 0.000175131 DU -0.0313923 0.44937 DUDX -624.867 182.982 4420.8 PRESSURE: 1669 -4446.48 -42.1992 -87.6765 -42.1992 -4537.46 82.5891 -87.6765 82.5891 -4081.94 GPRESSURE: 1669 -4415.08 -38.3224 -89.5347 -41.359 -4503.73 82.5597 -92.4098 90.0786 -4056.69 ENERGY: 1669 3146.6361 4027.3419 5643.8411 12.8460 -109267.5254 4390.9403 0.0000 0.0000 0.0000 -92045.9201 0.0000 -92045.9201 -92045.9201 0.0000 -4355.2905 -4325.1679 369451.9076 -4355.2905 -4325.1679 LINE MINIMIZER BRACKET: DX 3.00961e-05 3.34402e-06 DU -0.0337884 0.00239605 DUDX -624.867 102.142 182.982 PRESSURE: 1670 -4446.36 -42.2166 -87.6706 -42.2166 -4537.38 82.5882 -87.6706 82.5882 -4081.83 GPRESSURE: 1670 -4415.06 -38.3377 -89.5222 -41.3706 -4503.77 82.5507 -92.3961 90.0733 -4056.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 3146.5958 4027.3569 5643.8426 12.8458 -109267.4641 4390.9094 0.0000 0.0000 0.0000 -92045.9136 0.0000 -92045.9136 -92045.9136 0.0000 -4355.1897 -4325.1601 369451.9076 -4355.1897 -4325.1601 LINE MINIMIZER BRACKET: DX 3.00961e-06 3.34402e-06 DU -0.00649891 0.00239605 DUDX 29.4167 102.142 182.982 PRESSURE: 1671 -4446.48 -42.1992 -87.6765 -42.1992 -4537.46 82.5891 -87.6765 82.5891 -4081.94 GPRESSURE: 1671 -4415.08 -38.3224 -89.5347 -41.359 -4503.73 82.5598 -92.4098 90.0786 -4056.69 ENERGY: 1671 3146.6361 4027.3419 5643.8411 12.8460 -109267.5254 4390.9403 0.0000 0.0000 0.0000 -92045.9201 0.0000 -92045.9201 -92045.9201 0.0000 -4355.2905 -4325.1679 369451.9076 -4355.2905 -4325.1679 LINE MINIMIZER REDUCING GRADIENT FROM 13527.6 TO 13.5276 PRESSURE: 1672 -4444.91 -46.0795 -87.0844 -46.0795 -4536.29 85.1087 -87.0844 85.1087 -4073.99 GPRESSURE: 1672 -4416.35 -42.5507 -88.5225 -45.2685 -4502.36 84.0092 -92.1068 91.0363 -4051.94 ENERGY: 1672 3143.9730 4025.6126 5643.6494 12.7899 -109272.4675 4394.4173 0.0000 0.0000 0.0000 -92052.0254 0.0000 -92052.0254 -92052.0254 0.0000 -4351.7281 -4323.5497 369451.9076 -4351.7281 -4323.5497 PRESSURE: 1673 -4446.5 -49.9049 -86.6257 -49.9049 -4538.17 87.5006 -86.6257 87.5006 -4068.95 GPRESSURE: 1673 -4417.87 -46.7281 -87.5963 -49.1274 -4501.15 85.3523 -91.8833 91.8893 -4047.35 ENERGY: 1673 3144.3218 4024.9388 5643.4983 12.7513 -109277.5317 4398.1874 0.0000 0.0000 0.0000 -92053.8340 0.0000 -92053.8340 -92053.8340 0.0000 -4351.2062 -4322.1255 369451.9076 -4351.2062 -4322.1255 PRESSURE: 1674 -4459.1 -57.3757 -85.5068 -57.3757 -4550.89 91.9546 -85.5068 91.9546 -4067.96 GPRESSURE: 1674 -4421.58 -54.9342 -85.3938 -56.6986 -4498.99 87.7333 -91.076 93.3313 -4039.06 ENERGY: 1674 3154.0598 4026.7598 5643.3184 12.7263 -109288.0808 4406.6428 0.0000 0.0000 0.0000 -92044.5736 0.0000 -92044.5736 -92044.5736 0.0000 -4359.3163 -4319.8767 369451.9076 -4359.3163 -4319.8767 LINE MINIMIZER BRACKET: DX 0.000614846 0.00122969 DU -1.80863 9.2604 DUDX -6502.13 535.118 14676.9 PRESSURE: 1675 -4446.19 -49.4901 -86.6806 -49.4901 -4537.84 87.2483 -86.6806 87.2483 -4069.32 GPRESSURE: 1675 -4417.7 -46.2796 -87.7005 -48.7112 -4501.26 85.2051 -91.9179 91.7919 -4047.8 ENERGY: 1675 3144.1514 4024.9587 5643.5116 12.7544 -109277.0156 4397.7969 0.0000 0.0000 0.0000 -92053.8425 0.0000 -92053.8425 -92053.8425 0.0000 -4351.1174 -4322.2556 369451.9076 -4351.1174 -4322.2556 LINE MINIMIZER BRACKET: DX 0.000553362 6.14846e-05 DU -1.81713 0.00850525 DUDX -6502.13 -169.247 535.118 PRESSURE: 1676 -4446.25 -49.6084 -86.6584 -49.6084 -4537.93 87.316 -86.6584 87.316 -4069.21 GPRESSURE: 1676 -4417.73 -46.4064 -87.6646 -48.8302 -4501.23 85.2447 -91.9013 91.8182 -4047.68 ENERGY: 1676 3144.1953 4024.9521 5643.5079 12.7536 -109277.1506 4397.9041 0.0000 0.0000 0.0000 -92053.8377 0.0000 -92053.8377 -92053.8377 0.0000 -4351.1316 -4322.2128 369451.9076 -4351.1316 -4322.2128 LINE MINIMIZER BRACKET: DX 0.000553362 1.69162e-05 DU -1.81713 0.00488495 DUDX -6502.13 -169.247 24.3941 PRESSURE: 1677 -4446.21 -49.5187 -86.6738 -49.5187 -4537.86 87.262 -86.6738 87.262 -4069.3 GPRESSURE: 1677 -4417.71 -46.3096 -87.6912 -48.7402 -4501.26 85.2136 -91.9119 91.7979 -4047.78 ENERGY: 1677 3144.1594 4024.9574 5643.5109 12.7543 -109277.0430 4397.8167 0.0000 0.0000 0.0000 -92053.8443 0.0000 -92053.8443 -92053.8443 0.0000 -4351.1224 -4322.2500 369451.9076 -4351.1224 -4322.2500 LINE MINIMIZER BRACKET: DX 3.12542e-06 1.37907e-05 DU -0.00180162 0.00668656 DUDX -169.247 -133.541 24.3941 PRESSURE: 1678 -4446.21 -49.5278 -86.6695 -49.5278 -4537.87 87.2681 -86.6695 87.2681 -4069.29 GPRESSURE: 1678 -4417.71 -46.3194 -87.6858 -48.7492 -4501.25 85.2172 -91.9081 91.8004 -4047.77 ENERGY: 1678 3144.1632 4024.9568 5643.5106 12.7542 -109277.0522 4397.8261 0.0000 0.0000 0.0000 -92053.8413 0.0000 -92053.8413 -92053.8413 0.0000 -4351.1207 -4322.2435 369451.9076 -4351.1207 -4322.2435 LINE MINIMIZER BRACKET: DX 3.12542e-06 1.48903e-06 DU -0.00180162 0.00302446 DUDX -169.247 -133.541 -116.477 PRESSURE: 1679 -4446.21 -49.5187 -86.6738 -49.5187 -4537.86 87.262 -86.6738 87.262 -4069.3 GPRESSURE: 1679 -4417.71 -46.3096 -87.6912 -48.7402 -4501.26 85.2136 -91.9119 91.7979 -4047.78 ENERGY: 1679 3144.1594 4024.9574 5643.5109 12.7543 -109277.0430 4397.8167 0.0000 0.0000 0.0000 -92053.8443 0.0000 -92053.8443 -92053.8443 0.0000 -4351.1224 -4322.2500 369451.9076 -4351.1224 -4322.2500 LDB: ============= START OF LOAD BALANCING ============== 21.0021 LDB: Largest compute 3900 load 0.022313 is 11.5% of average load 0.193914 LDB: Average compute 0.005218 is 2.7% of average load 0.193914 LDB: TIME 21.0044 LOAD: AVG 0.193914 MAX 0.209086 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3779.77 MB LDB: TIME 21.006 LOAD: AVG 0.193914 MAX 0.209086 PROXIES: TOTAL 1258 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3779.77 MB LDB: TIME 21.0122 LOAD: AVG 0.193914 MAX 0.203315 PROXIES: TOTAL 1258 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3779.77 MB LDB: ============== END OF LOAD BALANCING =============== 21.0141 LDB: =============== DONE WITH MIGRATION ================ 21.0164 LINE MINIMIZER REDUCING GRADIENT FROM 15556.8 TO 15.5568 Info: useSync: 1 useProxySync: 0 PRESSURE: 1680 -4436.79 -48.4553 -87.2067 -48.4553 -4527.24 89.1695 -87.2067 89.1695 -4070.99 GPRESSURE: 1680 -4413.08 -46.4451 -87.9929 -48.2068 -4495.3 84.6753 -92.4366 90.4182 -4052.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 3141.4800 4026.2635 5643.3607 12.7185 -109286.0932 4401.7493 0.0000 0.0000 0.0000 -92060.5213 0.0000 -92060.5213 -92060.5213 0.0000 -4345.0065 -4320.4201 369451.9076 -4345.0065 -4320.4201 PRESSURE: 1681 -4430.43 -47.2195 -87.7335 -47.2195 -4519.96 91.1092 -87.7335 91.1092 -4076.09 GPRESSURE: 1681 -4408.38 -46.4679 -88.2837 -47.5471 -4489.52 84.201 -92.9452 89.1184 -4058.31 ENERGY: 1681 3141.8622 4028.6205 5643.2595 12.7183 -109295.2185 4406.0057 0.0000 0.0000 0.0000 -92062.7522 0.0000 -92062.7522 -92062.7522 0.0000 -4342.1601 -4318.7380 369451.9076 -4342.1601 -4318.7380 PRESSURE: 1682 -4427.81 -44.3179 -88.8922 -44.3179 -4515.24 94.6984 -88.8922 94.6984 -4096.1 GPRESSURE: 1682 -4399.71 -46.2858 -88.9368 -45.9515 -4478.26 83.0524 -94.0518 86.3437 -4069.77 ENERGY: 1682 3151.8337 4036.4872 5643.2037 12.8248 -109313.8257 4415.5291 0.0000 0.0000 0.0000 -92053.9471 0.0000 -92053.9471 -92053.9471 0.0000 -4346.3839 -4315.9139 369451.9076 -4346.3839 -4315.9139 LINE MINIMIZER BRACKET: DX 0.000567808 0.00113562 DU -2.2309 8.80509 DUDX -7799.31 -21.8623 15631.7 PRESSURE: 1683 -4429.56 -46.9598 -87.851 -46.9598 -4518.9 91.4528 -87.851 91.4528 -4077.5 GPRESSURE: 1683 -4407.48 -46.4688 -88.3522 -47.4103 -4488.37 84.0646 -93.0569 88.8179 -4059.43 ENERGY: 1683 3142.3064 4029.2180 5643.2451 12.7225 -109297.0572 4406.8966 0.0000 0.0000 0.0000 -92062.6685 0.0000 -92062.6685 -92062.6685 0.0000 -4341.9875 -4318.4248 369451.9076 -4341.9875 -4318.4248 LINE MINIMIZER BRACKET: DX 0.000567808 0.000113562 DU -2.2309 0.0837722 DUDX -7799.31 -21.8623 1536.69 PRESSURE: 1684 -4430.35 -47.184 -87.761 -47.184 -4519.84 91.1402 -87.761 91.1402 -4076.24 GPRESSURE: 1684 -4408.31 -46.4581 -88.3061 -47.5244 -4489.39 84.1852 -92.9724 89.0847 -4058.45 ENERGY: 1684 3141.9011 4028.6784 5643.2579 12.7187 -109295.4118 4406.0942 0.0000 0.0000 0.0000 -92062.7615 0.0000 -92062.7615 -92062.7615 0.0000 -4342.1471 -4318.7163 369451.9076 -4342.1471 -4318.7163 LINE MINIMIZER BRACKET: DX 1.13562e-05 0.000102205 DU -0.00928226 0.0930545 DUDX -21.8623 133.991 1536.69 PRESSURE: 1685 -4430.36 -47.189 -87.7607 -47.189 -4519.86 91.1391 -87.7607 91.1391 -4076.23 GPRESSURE: 1685 -4408.32 -46.4604 -88.3061 -47.5282 -4489.41 84.1886 -92.9723 89.0899 -4058.44 ENERGY: 1685 3141.8972 4028.6726 5643.2581 12.7186 -109295.3947 4406.0853 0.0000 0.0000 0.0000 -92062.7629 0.0000 -92062.7629 -92062.7629 0.0000 -4342.1506 -4318.7206 369451.9076 -4342.1506 -4318.7206 LINE MINIMIZER BRACKET: DX 1.02205e-05 1.13562e-06 DU -0.0106284 0.00134616 DUDX -21.8623 118.413 133.991 PRESSURE: 1686 -4430.37 -47.1923 -87.7592 -47.1923 -4519.87 91.1334 -87.7592 91.1334 -4076.22 GPRESSURE: 1686 -4408.33 -46.4614 -88.3049 -47.5302 -4489.42 84.1873 -92.9708 89.0906 -4058.42 ENERGY: 1686 3141.8937 4028.6674 5643.2582 12.7186 -109295.3786 4406.0774 0.0000 0.0000 0.0000 -92062.7634 0.0000 -92062.7634 -92062.7634 0.0000 -4342.1530 -4318.7239 369451.9076 -4342.1530 -4318.7239 LINE MINIMIZER BRACKET: DX 9.19848e-06 1.02205e-06 DU -0.011124 0.000495529 DUDX -21.8623 104.343 118.413 PRESSURE: 1687 -4430.38 -47.1962 -87.757 -47.1962 -4519.88 91.1287 -87.757 91.1287 -4076.2 GPRESSURE: 1687 -4408.33 -46.4631 -88.3033 -47.533 -4489.43 84.1863 -92.9688 89.0909 -4058.41 ENERGY: 1687 3141.8905 4028.6627 5643.2584 12.7186 -109295.3621 4406.0702 0.0000 0.0000 0.0000 -92062.7619 0.0000 -92062.7619 -92062.7619 0.0000 -4342.1533 -4318.7249 369451.9076 -4342.1533 -4318.7249 LINE MINIMIZER BRACKET: DX 9.19848e-07 1.02205e-06 DU -0.00146314 0.000495529 DUDX 91.7216 104.343 118.413 PRESSURE: 1688 -4430.37 -47.1923 -87.7592 -47.1923 -4519.87 91.1334 -87.7592 91.1334 -4076.22 GPRESSURE: 1688 -4408.33 -46.4614 -88.3049 -47.5302 -4489.42 84.1873 -92.9708 89.0906 -4058.42 ENERGY: 1688 3141.8937 4028.6674 5643.2582 12.7186 -109295.3786 4406.0774 0.0000 0.0000 0.0000 -92062.7634 0.0000 -92062.7634 -92062.7634 0.0000 -4342.1530 -4318.7239 369451.9076 -4342.1530 -4318.7239 LINE MINIMIZER REDUCING GRADIENT FROM 17319.4 TO 17.3194 PRESSURE: 1689 -4430.71 -46.6528 -88.1191 -46.6528 -4520.16 88.8444 -88.1191 88.8444 -4071.57 GPRESSURE: 1689 -4409.87 -47.269 -89.59 -47.4723 -4492.07 84.7338 -93.7031 87.1767 -4053.79 ENERGY: 1689 3141.9775 4032.7000 5643.0098 12.6938 -109310.6533 4410.6116 0.0000 0.0000 0.0000 -92069.6606 0.0000 -92069.6606 -92069.6606 0.0000 -4340.8094 -4318.5771 369451.9076 -4340.8094 -4318.5771 PRESSURE: 1690 -4434.55 -46.0444 -88.4003 -46.0444 -4524.35 86.6058 -88.4003 86.6058 -4070.6 GPRESSURE: 1690 -4411.38 -48.0613 -90.7947 -47.3993 -4495 85.3144 -94.3554 85.3106 -4049.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 3145.1681 4037.9240 5642.8090 12.6827 -109326.0739 4415.5123 0.0000 0.0000 0.0000 -92071.9779 0.0000 -92071.9779 -92071.9779 0.0000 -4343.1637 -4318.5891 369451.9076 -4343.1637 -4318.5891 PRESSURE: 1691 -4453.1 -44.2575 -89.0158 -44.2575 -4543.8 81.925 -89.0158 81.925 -4079.27 GPRESSURE: 1691 -4414.63 -49.2733 -93.2673 -46.8538 -4501.05 86.2332 -95.7135 81.3481 -4040.85 ENERGY: 1691 3160.9278 4051.9430 5642.5506 12.7019 -109357.1558 4426.4619 0.0000 0.0000 0.0000 -92062.5706 0.0000 -92062.5706 -92062.5706 0.0000 -4358.7258 -4318.8421 369451.9076 -4358.7258 -4318.8421 LINE MINIMIZER BRACKET: DX 0.000530644 0.00106129 DU -2.31723 9.40723 DUDX -8676.34 9.06474 17548.8 PRESSURE: 1692 -4433.99 -46.1014 -88.3838 -46.1014 -4523.74 86.8094 -88.3838 86.8094 -4070.55 GPRESSURE: 1692 -4411.21 -47.9769 -90.6838 -47.3998 -4494.68 85.2349 -94.3009 85.4772 -4049.84 ENERGY: 1692 3144.7089 4037.3480 5642.8269 12.6832 -109324.5218 4415.0054 0.0000 0.0000 0.0000 -92071.9493 0.0000 -92071.9493 -92071.9493 0.0000 -4342.7584 -4318.5780 369451.9076 -4342.7584 -4318.5780 LINE MINIMIZER BRACKET: DX 5.30644e-05 0.00106129 DU -0.028528 9.40723 DUDX -861.227 9.06474 17548.8 PRESSURE: 1693 -4434.48 -46.0526 -88.4057 -46.0526 -4524.28 86.6224 -88.4057 86.6224 -4070.6 GPRESSURE: 1693 -4411.35 -48.0551 -90.7906 -47.4026 -4494.97 85.3029 -94.357 85.3237 -4049.44 ENERGY: 1693 3145.1208 4037.8659 5642.8108 12.6827 -109325.9171 4415.4614 0.0000 0.0000 0.0000 -92071.9755 0.0000 -92071.9755 -92071.9755 0.0000 -4343.1199 -4318.5862 369451.9076 -4343.1199 -4318.5862 LINE MINIMIZER BRACKET: DX 5.30644e-06 0.00106129 DU -0.00234988 9.40723 DUDX -78.0937 9.06474 17548.8 PRESSURE: 1694 -4434.54 -46.0459 -88.4002 -46.0459 -4524.34 86.6083 -88.4002 86.6083 -4070.6 GPRESSURE: 1694 -4411.37 -48.0614 -90.7935 -47.4003 -4495 85.314 -94.3549 85.3128 -4049.39 ENERGY: 1694 3145.1634 4037.9182 5642.8092 12.6827 -109326.0579 4415.5072 0.0000 0.0000 0.0000 -92071.9773 0.0000 -92071.9773 -92071.9773 0.0000 -4343.1589 -4318.5884 369451.9076 -4343.1589 -4318.5884 LINE MINIMIZER BRACKET: DX 5.30644e-07 0.00106129 DU -0.000549868 9.40723 DUDX 0.352633 9.06474 17548.8 PRESSURE: 1695 -4434.55 -46.0444 -88.4003 -46.0444 -4524.35 86.6058 -88.4003 86.6058 -4070.6 GPRESSURE: 1695 -4411.38 -48.0613 -90.7947 -47.3993 -4495 85.3144 -94.3554 85.3106 -4049.39 ENERGY: 1695 3145.1681 4037.9240 5642.8090 12.6827 -109326.0740 4415.5123 0.0000 0.0000 0.0000 -92071.9779 0.0000 -92071.9779 -92071.9779 0.0000 -4343.1637 -4318.5891 369451.9076 -4343.1637 -4318.5891 LINE MINIMIZER REDUCING GRADIENT FROM 16483.3 TO 16.4833 PRESSURE: 1696 -4426.82 -43.9191 -89.4636 -43.9191 -4507.93 89.6242 -89.4636 89.6242 -4057.18 GPRESSURE: 1696 -4412.82 -48.4785 -93.8344 -46.425 -4490.4 91.0811 -96.8617 88.0928 -4041.66 ENERGY: 1696 3143.2730 4041.5012 5642.5017 12.6776 -109338.0311 4419.6595 0.0000 0.0000 0.0000 -92078.4180 0.0000 -92078.4180 -92078.4180 0.0000 -4330.6429 -4314.9617 369451.9076 -4330.6429 -4314.9617 PRESSURE: 1697 -4422.6 -41.7302 -90.451 -41.7302 -4494.86 92.4934 -90.451 92.4934 -4047.2 GPRESSURE: 1697 -4414.42 -48.8404 -96.78 -45.3737 -4485.66 96.7071 -99.2785 90.7425 -4034.16 ENERGY: 1697 3144.7430 4046.3702 5642.2373 12.6871 -109349.9990 4424.1606 0.0000 0.0000 0.0000 -92079.8007 0.0000 -92079.8007 -92079.8007 0.0000 -4321.5536 -4311.4164 369451.9076 -4321.5536 -4311.4164 PRESSURE: 1698 -4424.78 -37.4646 -92.555 -37.4646 -4479.96 97.9561 -92.555 97.9561 -4038.09 GPRESSURE: 1698 -4418.08 -49.6693 -102.722 -43.3488 -4476.98 107.715 -104.196 95.8196 -4020.4 ENERGY: 1698 3157.7942 4059.9795 5641.8382 12.7496 -109374.5797 4434.2697 0.0000 0.0000 0.0000 -92067.9485 0.0000 -92067.9485 -92067.9485 0.0000 -4314.2725 -4305.1548 369451.9076 -4314.2725 -4305.1548 LINE MINIMIZER BRACKET: DX 0.000542044 0.00108409 DU -1.38262 11.8522 DUDX -7344.78 1811.27 20224.9 PRESSURE: 1699 -4423.2 -42.1963 -90.2553 -42.1963 -4497.3 91.9011 -90.2553 91.9011 -4048.96 GPRESSURE: 1699 -4414.09 -48.7788 -96.1777 -45.6043 -4486.66 95.5419 -98.7855 90.1925 -4035.68 ENERGY: 1699 3144.1610 4045.2531 5642.2887 12.6839 -109347.5080 4423.1965 0.0000 0.0000 0.0000 -92079.9249 0.0000 -92079.9249 -92079.9249 0.0000 -4323.1534 -4312.1411 369451.9076 -4323.1534 -4312.1411 LINE MINIMIZER BRACKET: DX 0.000429506 0.000112538 DU -1.50683 0.124214 DUDX -7344.78 -91.5041 1811.27 PRESSURE: 1700 -4423.14 -42.1608 -90.2803 -42.1608 -4497.06 91.9633 -90.2803 91.9633 -4048.8 GPRESSURE: 1700 -4414.13 -48.7961 -96.2436 -45.5911 -4486.58 95.6622 -98.839 90.2507 -4035.54 TIMING: 1700 CPU: 19.2631, 0.0113257/step Wall: 19.2631, 0.0113257/step, 0.00723588 hours remaining, 3779.773438 MB of memory 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 3144.2126 4045.3623 5642.2835 12.6842 -109347.7697 4423.2922 0.0000 0.0000 0.0000 -92079.9348 0.0000 -92079.9348 -92079.9348 0.0000 -4322.9999 -4312.0814 369451.9076 -4322.9999 -4312.0814 LINE MINIMIZER BRACKET: DX 1.12538e-05 0.000101284 DU -0.00997417 0.134188 DUDX -91.5041 98.5391 1811.27 PRESSURE: 1701 -4423.14 -42.166 -90.2791 -42.166 -4497.09 91.9564 -90.2791 91.9564 -4048.81 GPRESSURE: 1701 -4414.12 -48.7959 -96.2377 -45.594 -4486.59 95.6494 -98.8349 90.2442 -4035.55 ENERGY: 1701 3144.2074 4045.3514 5642.2840 12.6842 -109347.7428 4423.2826 0.0000 0.0000 0.0000 -92079.9332 0.0000 -92079.9332 -92079.9332 0.0000 -4323.0144 -4312.0865 369451.9076 -4323.0144 -4312.0865 LINE MINIMIZER BRACKET: DX 1.12538e-06 0.000101284 DU -0.00164961 0.134188 DUDX 79.5151 98.5391 1811.27 PRESSURE: 1702 -4423.14 -42.1608 -90.2803 -42.1608 -4497.06 91.9633 -90.2803 91.9633 -4048.8 GPRESSURE: 1702 -4414.13 -48.7961 -96.2436 -45.5911 -4486.58 95.6622 -98.839 90.2507 -4035.54 ENERGY: 1702 3144.2126 4045.3623 5642.2835 12.6842 -109347.7697 4423.2922 0.0000 0.0000 0.0000 -92079.9348 0.0000 -92079.9348 -92079.9348 0.0000 -4322.9999 -4312.0814 369451.9076 -4322.9999 -4312.0814 LINE MINIMIZER REDUCING GRADIENT FROM 16043.8 TO 16.0438 PRESSURE: 1703 -4401.15 -41.0167 -89.8246 -41.0167 -4468.51 93.8791 -89.8246 93.8791 -4035.99 GPRESSURE: 1703 -4408.02 -47.1961 -95.6631 -43.0626 -4475.46 97.4621 -98.6109 89.6383 -4036.46 ENERGY: 1703 3138.9763 4047.3293 5641.9497 12.6983 -109354.6365 4427.2022 0.0000 0.0000 0.0000 -92086.4807 0.0000 -92086.4807 -92086.4807 0.0000 -4301.8847 -4306.6478 369451.9076 -4301.8847 -4306.6478 PRESSURE: 1704 -4382.77 -39.9459 -89.233 -39.9459 -4443.46 95.6958 -89.233 95.6958 -4026.6 GPRESSURE: 1704 -4402.24 -45.6651 -94.9288 -40.5923 -4464.53 99.2127 -98.2369 88.9744 -4037.69 ENERGY: 1704 3136.5997 4050.3603 5641.6611 12.7478 -109361.7131 4431.4373 0.0000 0.0000 0.0000 -92088.9069 0.0000 -92088.9069 -92088.9069 0.0000 -4284.2777 -4301.4839 369451.9076 -4284.2777 -4301.4839 PRESSURE: 1705 -4356.58 -37.4443 -87.8445 -37.4443 -4403.49 99.1524 -87.8445 99.1524 -4017.35 GPRESSURE: 1705 -4391.33 -42.2487 -93.2118 -35.2542 -4442.84 102.668 -97.2494 87.6004 -4040.35 ENERGY: 1705 3140.4028 4059.6225 5641.2208 12.9540 -109376.1014 4440.9249 0.0000 0.0000 0.0000 -92080.9764 0.0000 -92080.9764 -92080.9764 0.0000 -4259.1396 -4291.5066 369451.9076 -4259.1396 -4291.5066 LINE MINIMIZER BRACKET: DX 0.00054263 0.00108526 DU -2.42621 7.93053 DUDX -8239.01 -428.031 15248.3 PRESSURE: 1706 -4379.48 -39.7149 -89.1232 -39.7149 -4438.87 96.0434 -89.1232 96.0434 -4025.07 GPRESSURE: 1706 -4401.07 -45.343 -94.7935 -40.0811 -4462.37 99.5541 -98.1694 88.8306 -4037.91 ENERGY: 1706 3136.4668 4051.0943 5641.6088 12.7620 -109363.1202 4432.3242 0.0000 0.0000 0.0000 -92088.8640 0.0000 -92088.8640 -92088.8640 0.0000 -4281.1415 -4300.4496 369451.9076 -4281.1415 -4300.4496 LINE MINIMIZER BRACKET: DX 0.00054263 0.000108526 DU -2.42621 0.0429785 DUDX -8239.01 -428.031 1135.17 PRESSURE: 1707 -4381.93 -39.8922 -89.2095 -39.8922 -4442.27 95.7904 -89.2095 95.7904 -4026.18 GPRESSURE: 1707 -4401.96 -45.5881 -94.9001 -40.4652 -4463.98 99.3052 -98.2245 88.9414 -4037.74 ENERGY: 1707 3136.5542 4050.5468 5641.6473 12.7514 -109362.0881 4431.6664 0.0000 0.0000 0.0000 -92088.9220 0.0000 -92088.9220 -92088.9220 0.0000 -4283.4605 -4301.2252 369451.9076 -4283.4605 -4301.2252 LINE MINIMIZER BRACKET: DX 2.81854e-05 8.03405e-05 DU -0.0150169 0.0579954 DUDX -428.031 -22.3614 1135.17 PRESSURE: 1708 -4381.69 -39.8725 -89.2094 -39.8725 -4441.92 95.8137 -89.2094 95.8137 -4026.09 GPRESSURE: 1708 -4401.87 -45.5606 -94.8984 -40.4256 -4463.82 99.3279 -98.2278 88.9288 -4037.77 ENERGY: 1708 3136.5427 4050.6005 5641.6434 12.7524 -109362.1979 4431.7318 0.0000 0.0000 0.0000 -92088.9271 0.0000 -92088.9271 -92088.9271 0.0000 -4283.2323 -4301.1546 369451.9076 -4283.2323 -4301.1546 LINE MINIMIZER BRACKET: DX 8.03405e-06 7.23065e-05 DU -0.0051027 0.0630981 DUDX -22.3614 93.403 1135.17 PRESSURE: 1709 -4381.71 -39.8769 -89.2041 -39.8769 -4441.96 95.8083 -89.2041 95.8083 -4026.09 GPRESSURE: 1709 -4401.88 -45.566 -94.8934 -40.4323 -4463.84 99.3225 -98.222 88.9268 -4037.76 ENERGY: 1709 3136.5438 4050.5951 5641.6438 12.7523 -109362.1875 4431.7253 0.0000 0.0000 0.0000 -92088.9272 0.0000 -92088.9272 -92088.9272 0.0000 -4283.2557 -4301.1623 369451.9076 -4283.2557 -4301.1623 LINE MINIMIZER BRACKET: DX 7.23065e-06 8.03405e-07 DU -0.00524767 0.000144973 DUDX -22.3614 81.7359 93.403 PRESSURE: 1710 -4381.73 -39.877 -89.2033 -39.877 -4441.99 95.8071 -89.2033 95.8071 -4026.1 GPRESSURE: 1710 -4401.89 -45.5667 -94.8928 -40.4341 -4463.85 99.321 -98.2207 88.9287 -4037.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 3136.5448 4050.5903 5641.6442 12.7522 -109362.1764 4431.7194 0.0000 0.0000 0.0000 -92088.9255 0.0000 -92088.9255 -92088.9255 0.0000 -4283.2748 -4301.1674 369451.9076 -4283.2748 -4301.1674 LINE MINIMIZER BRACKET: DX 7.23065e-07 8.03405e-07 DU -0.00172655 0.000144973 DUDX 71.3128 81.7359 93.403 PRESSURE: 1711 -4381.71 -39.8769 -89.2041 -39.8769 -4441.96 95.8083 -89.2041 95.8083 -4026.09 GPRESSURE: 1711 -4401.88 -45.566 -94.8934 -40.4323 -4463.84 99.3225 -98.222 88.9268 -4037.76 ENERGY: 1711 3136.5438 4050.5951 5641.6438 12.7523 -109362.1875 4431.7253 0.0000 0.0000 0.0000 -92088.9272 0.0000 -92088.9272 -92088.9272 0.0000 -4283.2557 -4301.1623 369451.9076 -4283.2557 -4301.1623 LINE MINIMIZER REDUCING GRADIENT FROM 15338.2 TO 15.3382 PRESSURE: 1712 -4370.8 -40.9328 -89.3138 -40.9328 -4439.19 94.9945 -89.3138 94.9945 -4012.84 GPRESSURE: 1712 -4396.46 -43.7867 -94.2401 -39.7523 -4463.49 98.0739 -98.0194 86.9364 -4030.96 ENERGY: 1712 3134.3338 4050.2472 5641.3331 12.7969 -109370.3473 4436.0368 0.0000 0.0000 0.0000 -92095.5994 0.0000 -92095.5994 -92095.5994 0.0000 -4274.2759 -4296.9710 369451.9076 -4274.2759 -4296.9710 PRESSURE: 1713 -4362.99 -41.9648 -89.4441 -41.9648 -4439.49 94.2405 -89.4441 94.2405 -4002.41 GPRESSURE: 1713 -4391.03 -42.0103 -93.5743 -39.0645 -4463.14 96.8849 -97.8278 85.0245 -4024.03 ENERGY: 1713 3134.7243 4050.8325 5641.0615 12.8653 -109378.4135 4440.6480 0.0000 0.0000 0.0000 -92098.2819 0.0000 -92098.2819 -92098.2819 0.0000 -4268.2976 -4292.7363 369451.9076 -4268.2976 -4292.7363 PRESSURE: 1714 -4356.98 -43.9607 -89.6991 -43.9607 -4449.83 92.395 -89.6991 92.395 -3991.29 GPRESSURE: 1714 -4380.51 -38.4645 -92.1799 -37.639 -4462.98 94.2209 -97.3848 80.8734 -4011.03 ENERGY: 1714 3143.3386 4054.8045 5640.6368 13.0735 -109394.9516 4450.8055 0.0000 0.0000 0.0000 -92092.2927 0.0000 -92092.2927 -92092.2927 0.0000 -4266.0345 -4284.8387 369451.9076 -4266.0345 -4284.8387 LINE MINIMIZER BRACKET: DX 0.00055004 0.00110008 DU -2.68253 5.98919 DUDX -8419.41 -1476.79 12523.6 PRESSURE: 1715 -4361.85 -42.1685 -89.5195 -42.1685 -4440 94.0248 -89.5195 94.0248 -4000.65 GPRESSURE: 1715 -4390 -41.6191 -93.4754 -38.8993 -4463.12 96.5796 -97.831 84.561 -4022.63 ENERGY: 1715 3135.1448 4051.0782 5641.0087 12.8830 -109380.2084 4441.6716 0.0000 0.0000 0.0000 -92098.4222 0.0000 -92098.4222 -92098.4222 0.0000 -4267.4996 -4291.9179 369451.9076 -4267.4996 -4291.9179 LINE MINIMIZER BRACKET: DX 0.000117365 0.000982716 DU -0.140238 6.12943 DUDX -1476.79 8.2196 12523.6 LINE MINIMIZER REDUCING GRADIENT FROM 18318.5 TO 18.3185 PRESSURE: 1716 -4366.59 -41.6017 -93.4927 -41.6017 -4439.16 94.1393 -93.4927 94.1393 -4007.25 GPRESSURE: 1716 -4386.11 -38.5764 -97.0267 -37.9125 -4449.59 99.2112 -101.311 86.9695 -4021.52 ENERGY: 1716 3136.9318 4049.5561 5640.6292 12.9205 -109391.3167 4446.2130 0.0000 0.0000 0.0000 -92105.0660 0.0000 -92105.0660 -92105.0660 0.0000 -4270.9976 -4285.7420 369451.9076 -4270.9976 -4285.7420 PRESSURE: 1717 -4375.39 -40.9239 -97.5546 -40.9239 -4442.28 94.3178 -97.5546 94.3178 -4017.76 GPRESSURE: 1717 -4382.65 -35.4443 -100.692 -36.8239 -4436.35 101.873 -104.911 89.4273 -4020.91 ENERGY: 1717 3142.1306 4049.2382 5640.2940 12.9752 -109402.6803 4451.0871 0.0000 0.0000 0.0000 -92106.9551 0.0000 -92106.9551 -92106.9551 0.0000 -4278.4776 -4279.9700 369451.9076 -4278.4776 -4279.9700 PRESSURE: 1718 -4404.54 -39.466 -105.46 -39.466 -4459.87 94.6816 -105.46 94.6816 -4050.21 GPRESSURE: 1718 -4376.31 -29.1631 -107.843 -34.6126 -4410.24 107.119 -111.928 94.2954 -4020.83 ENERGY: 1718 3162.8450 4052.2118 5639.7563 13.1357 -109425.7188 4461.8829 0.0000 0.0000 0.0000 -92095.8871 0.0000 -92095.8871 -92095.8871 0.0000 -4304.8722 -4269.1274 369451.9076 -4304.8722 -4269.1274 LINE MINIMIZER BRACKET: DX 0.000500281 0.00100056 DU -1.88905 11.068 DUDX -8520.39 1329.8 21243.2 PRESSURE: 1719 -4373.97 -41.0215 -97.0542 -41.0215 -4441.7 94.2964 -97.0542 94.2964 -4016.23 GPRESSURE: 1719 -4383.03 -35.8584 -100.244 -36.9741 -4438.12 101.53 -104.471 89.1098 -4021.02 ENERGY: 1719 3141.2598 4049.2114 5640.3352 12.9672 -109401.2085 4450.4331 0.0000 0.0000 0.0000 -92107.0019 0.0000 -92107.0019 -92107.0019 0.0000 -4277.3017 -4280.7233 369451.9076 -4277.3017 -4280.7233 LINE MINIMIZER BRACKET: DX 0.000435132 6.51491e-05 DU -1.93582 0.0467768 DUDX -8520.39 42.8733 1329.8 PRESSURE: 1720 -4373.11 -41.0976 -96.7105 -41.0976 -4441.34 94.2778 -96.7105 94.2778 -4015.23 GPRESSURE: 1720 -4383.34 -36.149 -99.9336 -37.0859 -4439.28 101.298 -104.168 88.8912 -4021.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 3140.7105 4049.2049 5640.3631 12.9619 -109400.2340 4449.9996 0.0000 0.0000 0.0000 -92106.9940 0.0000 -92106.9940 -92106.9940 0.0000 -4276.5604 -4281.2351 369451.9076 -4276.5604 -4281.2351 LINE MINIMIZER BRACKET: DX 4.35132e-05 6.51491e-05 DU -0.00782515 0.0467768 DUDX -815.622 42.8733 1329.8 PRESSURE: 1721 -4373.89 -41.0231 -97.0214 -41.0231 -4441.68 94.3043 -97.0214 94.3043 -4016.14 GPRESSURE: 1721 -4383.07 -35.8811 -100.214 -36.9792 -4438.25 101.516 -104.443 89.0979 -4021.04 ENERGY: 1721 3141.2037 4049.2104 5640.3380 12.9666 -109401.1215 4450.3896 0.0000 0.0000 0.0000 -92107.0132 0.0000 -92107.0132 -92107.0132 0.0000 -4277.2373 -4280.7856 369451.9076 -4277.2373 -4280.7856 LINE MINIMIZER BRACKET: DX 3.91618e-05 4.35132e-06 DU -0.0191881 0.011363 DUDX -815.622 -43.1854 42.8733 PRESSURE: 1722 -4373.9 -41.0229 -97.0243 -41.0229 -4441.68 94.3049 -97.0243 94.3049 -4016.16 GPRESSURE: 1722 -4383.07 -35.8789 -100.217 -36.9787 -4438.23 101.519 -104.446 89.1006 -4021.04 ENERGY: 1722 3141.2093 4049.2105 5640.3377 12.9667 -109401.1318 4450.3940 0.0000 0.0000 0.0000 -92107.0137 0.0000 -92107.0137 -92107.0137 0.0000 -4277.2454 -4280.7811 369451.9076 -4277.2454 -4280.7811 LINE MINIMIZER BRACKET: DX 4.35132e-07 3.91618e-06 DU -0.000455988 0.0118189 DUDX -43.1854 -34.5989 42.8733 PRESSURE: 1723 -4373.91 -41.0254 -97.0248 -41.0254 -4441.68 94.3025 -97.0248 94.3025 -4016.17 GPRESSURE: 1723 -4383.07 -35.8795 -100.217 -36.9809 -4438.22 101.519 -104.445 89.0999 -4021.04 ENERGY: 1723 3141.2143 4049.2106 5640.3374 12.9667 -109401.1418 4450.3979 0.0000 0.0000 0.0000 -92107.0149 0.0000 -92107.0149 -92107.0149 0.0000 -4277.2535 -4280.7778 369451.9076 -4277.2535 -4280.7778 LINE MINIMIZER BRACKET: DX 3.91618e-07 3.52457e-06 DU -0.00123198 0.0130509 DUDX -34.5989 -26.7909 42.8733 PRESSURE: 1724 -4373.92 -41.0249 -97.0276 -41.0249 -4441.69 94.3027 -97.0276 94.3027 -4016.18 GPRESSURE: 1724 -4383.06 -35.8773 -100.219 -36.9801 -4438.21 101.521 -104.448 89.1017 -4021.04 ENERGY: 1724 3141.2189 4049.2106 5640.3372 12.9668 -109401.1498 4450.4014 0.0000 0.0000 0.0000 -92107.0149 0.0000 -92107.0149 -92107.0149 0.0000 -4277.2597 -4280.7737 369451.9076 -4277.2597 -4280.7737 LINE MINIMIZER BRACKET: DX 3.91618e-07 3.52457e-07 DU -0.00123198 2.13602e-06 DUDX -34.5989 -26.7909 -19.8366 PRESSURE: 1725 -4373.91 -41.0254 -97.0248 -41.0254 -4441.68 94.3025 -97.0248 94.3025 -4016.17 GPRESSURE: 1725 -4383.07 -35.8795 -100.217 -36.9809 -4438.22 101.519 -104.445 89.0999 -4021.04 ENERGY: 1725 3141.2143 4049.2106 5640.3374 12.9667 -109401.1419 4450.3979 0.0000 0.0000 0.0000 -92107.0149 0.0000 -92107.0149 -92107.0149 0.0000 -4277.2535 -4280.7778 369451.9076 -4277.2535 -4280.7778 LINE MINIMIZER REDUCING GRADIENT FROM 16555.6 TO 16.5556 PRESSURE: 1726 -4382.89 -40.5165 -96.42 -40.5165 -4446.82 88.0209 -96.42 88.0209 -4030.52 GPRESSURE: 1726 -4382.7 -35.0372 -97.808 -37.6563 -4435.44 97.7418 -102.494 85.0374 -4026.9 ENERGY: 1726 3143.1774 4046.5669 5639.9409 12.9185 -109410.4490 4454.2960 0.0000 0.0000 0.0000 -92113.5493 0.0000 -92113.5493 -92113.5493 0.0000 -4286.7465 -4281.6802 369451.9076 -4286.7465 -4281.6802 PRESSURE: 1727 -4395.09 -40.0188 -95.7138 -40.0188 -4455.58 81.7704 -95.7138 81.7704 -4048.25 GPRESSURE: 1727 -4382.23 -34.2033 -95.2607 -38.3378 -4432.86 93.955 -100.419 80.9812 -4033.03 ENERGY: 1727 3148.0921 4045.1272 5639.6035 12.9013 -109419.7604 4458.4855 0.0000 0.0000 0.0000 -92115.5508 0.0000 -92115.5508 -92115.5508 0.0000 -4299.6410 -4282.7076 369451.9076 -4299.6410 -4282.7076 PRESSURE: 1728 -4430.17 -38.991 -94.5076 -38.991 -4483.55 69.3591 -94.5076 69.3591 -4093.77 GPRESSURE: 1728 -4382.01 -32.507 -90.2431 -39.6188 -4427.91 86.3412 -96.377 72.8711 -4046.09 ENERGY: 1728 3166.8264 4045.8491 5639.1056 12.9598 -109438.6182 4467.7832 0.0000 0.0000 0.0000 -92106.0941 0.0000 -92106.0941 -92106.0941 0.0000 -4335.8326 -4285.3350 369451.9076 -4335.8326 -4285.3350 LINE MINIMIZER BRACKET: DX 0.000523908 0.00104782 DU -2.00143 9.45665 DUDX -8054.18 474.475 17669.7 PRESSURE: 1729 -4393.7 -40.0506 -95.789 -40.0506 -4454.54 82.3598 -95.789 82.3598 -4046.32 GPRESSURE: 1729 -4382.26 -34.2684 -95.5215 -38.2515 -4433.1 94.299 -100.632 81.3537 -4032.4 ENERGY: 1729 3147.4676 4045.2171 5639.6345 12.9016 -109418.8179 4458.0532 0.0000 0.0000 0.0000 -92115.5439 0.0000 -92115.5439 -92115.5439 0.0000 -4298.1870 -4282.5879 369451.9076 -4298.1870 -4282.5879 LINE MINIMIZER BRACKET: DX 5.23908e-05 0.00104782 DU -0.00684855 9.45665 DUDX -380.23 474.475 17669.7 PRESSURE: 1730 -4394.54 -40.027 -95.7592 -40.027 -4455.17 81.9906 -95.7592 81.9906 -4047.47 GPRESSURE: 1730 -4382.24 -34.2243 -95.3798 -38.2986 -4432.96 94.0802 -100.519 81.1167 -4032.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 3147.8438 4045.1610 5639.6156 12.9014 -109419.3841 4458.3157 0.0000 0.0000 0.0000 -92115.5467 0.0000 -92115.5467 -92115.5467 0.0000 -4299.0598 -4282.6539 369451.9076 -4299.0598 -4282.6539 LINE MINIMIZER BRACKET: DX 2.05373e-05 0.00104782 DU -0.00410096 9.45665 DUDX 139.417 474.475 17669.7 PRESSURE: 1731 -4395.09 -40.0188 -95.7138 -40.0188 -4455.58 81.7704 -95.7138 81.7704 -4048.25 GPRESSURE: 1731 -4382.23 -34.2033 -95.2607 -38.3378 -4432.86 93.955 -100.419 80.9812 -4033.03 ENERGY: 1731 3148.0921 4045.1272 5639.6035 12.9013 -109419.7604 4458.4855 0.0000 0.0000 0.0000 -92115.5508 0.0000 -92115.5508 -92115.5508 0.0000 -4299.6410 -4282.7076 369451.9076 -4299.6410 -4282.7076 LINE MINIMIZER REDUCING GRADIENT FROM 14142.2 TO 14.1422 PRESSURE: 1732 -4392.62 -37.783 -99.0313 -37.783 -4456.27 81.2291 -99.0313 81.2291 -4046.47 GPRESSURE: 1732 -4381.56 -34.3533 -96.9683 -38.6794 -4438.47 91.2114 -103.448 79.0223 -4032.46 ENERGY: 1732 3146.3785 4040.8497 5639.2785 12.8779 -109422.9781 4462.2163 0.0000 0.0000 0.0000 -92121.3773 0.0000 -92121.3773 -92121.3773 0.0000 -4298.4516 -4284.1627 369451.9076 -4298.4516 -4284.1627 PRESSURE: 1733 -4393.06 -35.5504 -102.181 -35.5504 -4459.96 80.5787 -102.181 80.5787 -4047.66 GPRESSURE: 1733 -4380.96 -34.5316 -98.4993 -39.0549 -4444.16 88.3457 -106.303 76.9539 -4032.05 ENERGY: 1733 3147.5238 4037.6003 5638.9970 12.8772 -109426.1566 4466.2028 0.0000 0.0000 0.0000 -92122.9555 0.0000 -92122.9555 -92122.9555 0.0000 -4300.2302 -4285.7246 369451.9076 -4300.2302 -4285.7246 PRESSURE: 1734 -4403.01 -30.9925 -108.146 -30.9925 -4477.08 78.9735 -108.146 78.9735 -4059.37 GPRESSURE: 1734 -4380.22 -34.8869 -101.165 -39.7954 -4456.46 82.3063 -111.631 72.5234 -4032.14 ENERGY: 1734 3158.4144 4034.1783 5638.5646 12.9437 -109432.8685 4474.9811 0.0000 0.0000 0.0000 -92113.7863 0.0000 -92113.7863 -92113.7863 0.0000 -4313.1529 -4289.6065 369451.9076 -4313.1529 -4289.6065 LINE MINIMIZER BRACKET: DX 0.000552518 0.00110504 DU -1.57819 9.16919 DUDX -6661.47 835.231 15916.4 PRESSURE: 1735 -4392.85 -35.7869 -101.831 -35.7869 -4459.37 80.6579 -101.831 80.6579 -4047.37 GPRESSURE: 1735 -4381.01 -34.4945 -98.3344 -38.9936 -4443.49 88.6763 -105.985 77.1915 -4032.08 ENERGY: 1735 3147.2507 4037.9164 5639.0266 12.8762 -109425.7828 4465.7387 0.0000 0.0000 0.0000 -92122.9742 0.0000 -92122.9742 -92122.9742 0.0000 -4299.8635 -4285.5265 369451.9076 -4299.8635 -4285.5265 LINE MINIMIZER BRACKET: DX 0.000490014 6.25045e-05 DU -1.5969 0.0187198 DUDX -6661.47 -13.8095 835.231 LINE MINIMIZER REDUCING GRADIENT FROM 14777.5 TO 14.7775 PRESSURE: 1736 -4391.25 -37.9061 -102.022 -37.9061 -4458.56 82.8301 -102.022 82.8301 -4046.21 GPRESSURE: 1736 -4380.6 -37.0466 -98.6099 -41.7623 -4442.7 89.0659 -106.578 78.9494 -4030.68 ENERGY: 1736 3145.5290 4034.9050 5638.6772 12.8869 -109430.2926 4469.0922 0.0000 0.0000 0.0000 -92129.2024 0.0000 -92129.2024 -92129.2024 0.0000 -4298.6741 -4284.6606 369451.9076 -4298.6741 -4284.6606 PRESSURE: 1737 -4392.75 -40.0384 -102.185 -40.0384 -4460.84 84.9415 -102.185 84.9415 -4048.16 GPRESSURE: 1737 -4380.4 -39.6083 -98.881 -44.541 -4442.05 89.4061 -107.163 80.6451 -4029.6 ENERGY: 1737 3146.3363 4032.6829 5638.3642 12.9164 -109434.9377 4472.7005 0.0000 0.0000 0.0000 -92131.9374 0.0000 -92131.9374 -92131.9374 0.0000 -4300.5844 -4284.0161 369451.9076 -4300.5844 -4284.0161 PRESSURE: 1738 -4404.72 -44.3544 -102.459 -44.3544 -4474.51 88.9985 -102.459 88.9985 -4061.01 GPRESSURE: 1738 -4380.27 -44.7751 -99.3704 -50.1528 -4441.02 89.9601 -108.322 83.905 -4027.99 ENERGY: 1738 3155.5741 4030.6034 5637.8480 13.0317 -109444.3903 4480.7265 0.0000 0.0000 0.0000 -92126.6066 0.0000 -92126.6066 -92126.6066 0.0000 -4313.4123 -4283.0941 369451.9076 -4313.4123 -4283.0941 LINE MINIMIZER BRACKET: DX 0.000542711 0.00108542 DU -2.73495 5.33078 DUDX -8241.94 -1678.96 11568.8 PRESSURE: 1739 -4393.6 -40.5917 -102.263 -40.5917 -4461.9 85.4981 -102.263 85.4981 -4049.11 GPRESSURE: 1739 -4380.34 -40.2678 -98.988 -45.259 -4441.9 89.5175 -107.356 81.0961 -4029.33 ENERGY: 1739 3146.9471 4032.2428 5638.2903 12.9269 -109436.1141 4473.6618 0.0000 0.0000 0.0000 -92132.0451 0.0000 -92132.0451 -92132.0451 0.0000 -4301.5354 -4283.8567 369451.9076 -4301.5354 -4283.8567 LINE MINIMIZER BRACKET: DX 0.000138264 0.000947157 DU -0.107761 5.43854 DUDX -1678.96 -1.76548 11568.8 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 20820.3 TO 20.8203 PRESSURE: 1740 -4406.08 -19.4814 -76.9729 -19.4814 -4448.6 42.1866 -76.9729 42.1866 -4081.67 GPRESSURE: 1740 -4373.34 -10.8387 -73.0292 -26.9549 -4417.58 54.361 -76.2832 43.4341 -4046.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 3321.7758 4087.6887 5638.3190 12.8047 -109490.1253 4466.7184 0.0000 0.0000 0.0000 -91962.8187 0.0000 -91962.8187 -91962.8187 0.0000 -4312.1159 -4279.2845 369451.9076 -4312.1159 -4279.2845 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 169.226 DUDX -20820.3 -20820.3 103405 PRESSURE: 1741 -4392.03 -36.8611 -98.0432 -36.8611 -4455.59 78.2949 -98.0432 78.2949 -4047.25 GPRESSURE: 1741 -4377.31 -35.2096 -94.7505 -42.0569 -4435.95 83.5872 -102.275 74.6992 -4027.4 ENERGY: 1741 3148.5934 4034.2792 5638.1489 12.8103 -109445.1558 4472.1612 0.0000 0.0000 0.0000 -92139.1628 0.0000 -92139.1628 -92139.1628 0.0000 -4298.2917 -4280.2226 369451.9076 -4298.2917 -4280.2226 LINE MINIMIZER BRACKET: DX 0.000686243 0.00340976 DU -7.11763 176.344 DUDX -20820.3 21.4609 103405 PRESSURE: 1742 -4392.11 -37.2307 -98.4591 -37.2307 -4456.14 79.0109 -98.4591 79.0109 -4047.29 GPRESSURE: 1742 -4377.58 -35.7142 -95.1705 -42.3751 -4436.5 84.1741 -102.778 75.3319 -4027.49 ENERGY: 1742 3147.9275 4033.9442 5638.1604 12.8202 -109444.2423 4472.3052 0.0000 0.0000 0.0000 -92139.0848 0.0000 -92139.0848 -92139.0848 0.0000 -4298.5156 -4280.5246 369451.9076 -4298.5156 -4280.5246 LINE MINIMIZER BRACKET: DX 6.86243e-05 0.00340976 DU -0.0779182 176.344 DUDX -2062.19 21.4609 103405 PRESSURE: 1743 -4392.04 -36.8952 -98.0818 -36.8952 -4455.65 78.3647 -98.0818 78.3647 -4047.26 GPRESSURE: 1743 -4377.34 -35.2572 -94.7894 -42.086 -4436.01 83.644 -102.322 74.7606 -4027.42 ENERGY: 1743 3148.5218 4034.2444 5638.1500 12.8113 -109445.0679 4472.1756 0.0000 0.0000 0.0000 -92139.1648 0.0000 -92139.1648 -92139.1648 0.0000 -4298.3169 -4280.2559 369451.9076 -4298.3169 -4280.2559 LINE MINIMIZER BRACKET: DX 6.17618e-05 6.86243e-06 DU -0.0799751 0.00205688 DUDX -2062.19 -186.903 21.4609 PRESSURE: 1744 -4392.04 -36.8879 -98.0753 -36.8879 -4455.64 78.3512 -98.0753 78.3512 -4047.26 GPRESSURE: 1744 -4377.34 -35.2472 -94.7829 -42.0796 -4436 83.633 -102.314 74.749 -4027.42 ENERGY: 1744 3148.5355 4034.2510 5638.1498 12.8111 -109445.0865 4472.1728 0.0000 0.0000 0.0000 -92139.1662 0.0000 -92139.1662 -92139.1662 0.0000 -4298.3138 -4280.2513 369451.9076 -4298.3138 -4280.2513 LINE MINIMIZER BRACKET: DX 1.31784e-06 5.54459e-06 DU -0.00143708 0.00349396 DUDX -186.903 -146.89 21.4609 PRESSURE: 1745 -4392.03 -36.8849 -98.0719 -36.8849 -4455.64 78.3454 -98.0719 78.3454 -4047.26 GPRESSURE: 1745 -4377.34 -35.2431 -94.7794 -42.0771 -4436 83.6283 -102.31 74.7438 -4027.42 ENERGY: 1745 3148.5412 4034.2539 5638.1497 12.8110 -109445.0939 4472.1717 0.0000 0.0000 0.0000 -92139.1664 0.0000 -92139.1664 -92139.1664 0.0000 -4298.3120 -4280.2488 369451.9076 -4298.3120 -4280.2488 LINE MINIMIZER BRACKET: DX 5.54459e-07 4.99013e-06 DU -0.000113202 0.00360716 DUDX -146.89 -130.055 21.4609 PRESSURE: 1746 -4392.03 -36.8826 -98.0693 -36.8826 -4455.63 78.3406 -98.0693 78.3406 -4047.26 GPRESSURE: 1746 -4377.33 -35.2398 -94.7768 -42.0751 -4435.99 83.6244 -102.307 74.7396 -4027.41 ENERGY: 1746 3148.5464 4034.2564 5638.1496 12.8110 -109445.1000 4472.1706 0.0000 0.0000 0.0000 -92139.1660 0.0000 -92139.1660 -92139.1660 0.0000 -4298.3100 -4280.2462 369451.9076 -4298.3100 -4280.2462 LINE MINIMIZER BRACKET: DX 5.54459e-07 4.99013e-07 DU -0.000113202 0.000334387 DUDX -146.89 -130.055 -114.903 PRESSURE: 1747 -4392.03 -36.885 -98.0719 -36.885 -4455.64 78.3454 -98.0719 78.3454 -4047.26 GPRESSURE: 1747 -4377.34 -35.2431 -94.7794 -42.0771 -4436 83.6283 -102.31 74.7438 -4027.42 ENERGY: 1747 3148.5412 4034.2539 5638.1497 12.8110 -109445.0939 4472.1717 0.0000 0.0000 0.0000 -92139.1664 0.0000 -92139.1664 -92139.1664 0.0000 -4298.3120 -4280.2488 369451.9076 -4298.3120 -4280.2488 LINE MINIMIZER REDUCING GRADIENT FROM 14159.3 TO 14.1593 PRESSURE: 1748 -4387.77 -36.3756 -99.5276 -36.3756 -4446.39 81.9592 -99.5276 81.9592 -4043.52 GPRESSURE: 1748 -4377.24 -32.8562 -96.0974 -40.1647 -4430.37 89.2986 -102.523 80.8108 -4028.07 ENERGY: 1748 3147.7967 4037.1933 5638.0544 12.8180 -109452.5393 4471.2175 0.0000 0.0000 0.0000 -92145.4594 0.0000 -92145.4594 -92145.4594 0.0000 -4292.5615 -4278.5565 369451.9076 -4292.5615 -4278.5565 PRESSURE: 1749 -4384.22 -35.9126 -100.969 -35.9126 -4437.87 85.5311 -100.969 85.5311 -4040.7 GPRESSURE: 1749 -4377.33 -30.5383 -97.3731 -38.3254 -4424.92 94.9181 -102.694 86.8397 -4029.09 ENERGY: 1749 3149.6449 4041.4468 5637.9967 12.8491 -109459.9935 4470.3559 0.0000 0.0000 0.0000 -92147.7001 0.0000 -92147.7001 -92147.7001 0.0000 -4287.5962 -4277.1150 369451.9076 -4287.5962 -4277.1150 PRESSURE: 1750 -4379.32 -34.9865 -103.92 -34.9865 -4422.87 92.7468 -103.92 92.7468 -4037.89 GPRESSURE: 1750 -4378.17 -25.9804 -99.915 -34.7263 -4414.47 106.207 -103.023 98.9859 -4032.35 TIMING: 1750 CPU: 19.8148, 0.0110329/step Wall: 19.8147, 0.0110329/step, 0.00689554 hours remaining, 3791.773438 MB of memory 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 3161.0921 4053.9097 5637.9945 12.9834 -109474.9361 4468.9094 0.0000 0.0000 0.0000 -92140.0470 0.0000 -92140.0470 -92140.0470 0.0000 -4280.0277 -4274.9959 369451.9076 -4280.0277 -4274.9959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 LINE MINIMIZER BRACKET: DX 0.000587692 0.00117538 DU -2.2407 7.65307 DUDX -7247.43 -341.928 13450.7 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, 3791.773 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -4383.57 -35.829 -101.246 -35.829 -4436.23 86.242 -101.246 86.242 -4040.24 GPRESSURE: 1751 -4377.34 -30.0865 -97.6134 -37.9702 -4423.83 96.0376 -102.714 88.0409 -4029.34 ENERGY: 1751 3150.3251 4042.4555 5637.9897 12.8582 -109461.4658 4470.1946 0.0000 0.0000 0.0000 -92147.6426 0.0000 -92147.6426 -92147.6426 0.0000 -4286.6768 -4276.8369 369451.9076 -4286.6768 -4276.8369 LINE MINIMIZER BRACKET: DX 0.000587692 0.000117538 DU -2.2407 0.0574756 DUDX -7247.43 -341.928 1038.44 PRESSURE: 1752 -4384.08 -35.8945 -101.027 -35.8945 -4437.54 85.6772 -101.027 85.6772 -4040.6 GPRESSURE: 1752 -4377.33 -30.4445 -97.4235 -38.2515 -4424.71 95.1486 -102.699 87.0864 -4029.14 ENERGY: 1752 3149.7764 4041.6501 5637.9951 12.8509 -109460.3004 4470.3224 0.0000 0.0000 0.0000 -92147.7055 0.0000 -92147.7055 -92147.7055 0.0000 -4287.4087 -4277.0609 369451.9076 -4287.4087 -4277.0609 LINE MINIMIZER BRACKET: DX 2.41838e-05 9.33546e-05 DU -0.00542985 0.0629054 DUDX -341.928 -57.8866 1038.44 PRESSURE: 1753 -4384.04 -35.8884 -101.048 -35.8884 -4437.41 85.7347 -101.048 85.7347 -4040.57 GPRESSURE: 1753 -4377.34 -30.4092 -97.4416 -38.2237 -4424.62 95.2385 -102.7 87.183 -4029.16 ENERGY: 1753 3149.8283 4041.7291 5637.9945 12.8516 -109460.4201 4470.3095 0.0000 0.0000 0.0000 -92147.7070 0.0000 -92147.7070 -92147.7070 0.0000 -4287.3380 -4277.0416 369451.9076 -4287.3380 -4277.0416 LINE MINIMIZER BRACKET: DX 9.33546e-06 8.40191e-05 DU -0.00148213 0.0643876 DUDX -57.8866 51.7528 1038.44 PRESSURE: 1754 -4384.04 -35.8881 -101.047 -35.8881 -4437.43 85.7247 -101.047 85.7247 -4040.57 GPRESSURE: 1754 -4377.34 -30.4124 -97.4409 -38.2261 -4424.63 95.2245 -102.701 87.1679 -4029.16 ENERGY: 1754 3149.8219 4041.7194 5637.9946 12.8515 -109460.4034 4470.3111 0.0000 0.0000 0.0000 -92147.7048 0.0000 -92147.7048 -92147.7048 0.0000 -4287.3445 -4277.0418 369451.9076 -4287.3445 -4277.0418 LINE MINIMIZER BRACKET: DX 1.1475e-06 8.40191e-05 DU -0.00215892 0.0643876 DUDX 38.2738 51.7528 1038.44 PRESSURE: 1755 -4384.04 -35.8884 -101.048 -35.8884 -4437.41 85.7347 -101.048 85.7347 -4040.57 GPRESSURE: 1755 -4377.34 -30.4092 -97.4416 -38.2237 -4424.62 95.2385 -102.7 87.183 -4029.16 ENERGY: 1755 3149.8283 4041.7291 5637.9945 12.8516 -109460.4201 4470.3095 0.0000 0.0000 0.0000 -92147.7070 0.0000 -92147.7070 -92147.7070 0.0000 -4287.3380 -4277.0416 369451.9076 -4287.3380 -4277.0416 LINE MINIMIZER REDUCING GRADIENT FROM 16767 TO 16.767 PRESSURE: 1756 -4370.65 -37.9052 -98.3827 -37.9052 -4431.41 86.3841 -98.3827 86.3841 -4023.77 GPRESSURE: 1756 -4375.37 -32.3794 -95.8666 -39.005 -4430.11 94.4488 -100.696 86.7934 -4024.32 ENERGY: 1756 3145.5486 4044.3771 5637.8891 12.8614 -109464.0244 4469.4167 0.0000 0.0000 0.0000 -92153.9316 0.0000 -92153.9316 -92153.9316 0.0000 -4275.2780 -4276.6001 369451.9076 -4275.2780 -4276.6001 PRESSURE: 1757 -4357.81 -39.8967 -95.6995 -39.8967 -4425.98 87.0384 -95.6995 87.0384 -4007.5 GPRESSURE: 1757 -4373.41 -34.3327 -94.2572 -39.7739 -4435.6 93.6467 -98.6591 86.3922 -4019.47 ENERGY: 1757 3142.7663 4047.7505 5637.8111 12.8809 -109467.5898 4468.6499 0.0000 0.0000 0.0000 -92157.7311 0.0000 -92157.7311 -92157.7311 0.0000 -4263.7647 -4276.1591 369451.9076 -4263.7647 -4276.1591 PRESSURE: 1758 -4333.91 -43.9562 -90.3657 -43.9562 -4416.93 88.4044 -90.3657 88.4044 -3976.85 GPRESSURE: 1758 -4369.62 -38.3476 -91.0169 -41.4209 -4446.68 92.0203 -94.5636 85.6047 -4010.08 ENERGY: 1758 3141.6815 4056.6793 5637.7374 12.9494 -109474.7783 4467.4923 0.0000 0.0000 0.0000 -92158.2384 0.0000 -92158.2384 -92158.2384 0.0000 -4242.5624 -4275.4593 369451.9076 -4242.5624 -4275.4593 PRESSURE: 1759 -4293.19 -52.0951 -79.8672 -52.0951 -4405.88 91.3954 -79.8672 91.3954 -3922.24 GPRESSURE: 1759 -4362.66 -46.5283 -84.4773 -44.8565 -4469.02 88.7502 -86.3116 84.1318 -3991.71 ENERGY: 1759 3157.3481 4083.3000 5637.9225 13.2051 -109489.0475 4466.6687 0.0000 0.0000 0.0000 -92130.6032 0.0000 -92130.6032 -92130.6032 0.0000 -4207.1039 -4274.4615 369451.9076 -4207.1039 -4274.4615 LINE MINIMIZER BRACKET: DX 0.000881127 0.00176225 DU -0.507321 27.6352 DUDX -5941.34 4865.14 26426.4 PRESSURE: 1760 -4344.31 -42.1393 -92.7428 -42.1393 -4420.67 87.7688 -92.7428 87.7688 -3990.26 GPRESSURE: 1760 -4371.29 -36.5459 -92.468 -40.6759 -4441.7 92.7341 -96.3965 85.9388 -4014.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 3141.4294 4052.3273 5637.7567 12.9139 -109471.5605 4467.9481 0.0000 0.0000 0.0000 -92159.1852 0.0000 -92159.1852 -92159.1852 0.0000 -4251.7471 -4275.7473 369451.9076 -4251.7471 -4275.7473 LINE MINIMIZER BRACKET: DX 0.000487185 0.000393943 DU -1.45414 0.946818 DUDX -5941.34 35.9351 4865.14 PRESSURE: 1761 -4345.62 -41.9127 -93.0424 -41.9127 -4421.16 87.6975 -93.0424 87.6975 -3991.96 GPRESSURE: 1761 -4371.49 -36.321 -92.6527 -40.5832 -4441.08 92.8282 -96.6276 85.9876 -4014.77 ENERGY: 1761 3141.4809 4051.8296 5637.7606 12.9101 -109471.1601 4468.0113 0.0000 0.0000 0.0000 -92159.1676 0.0000 -92159.1676 -92159.1676 0.0000 -4252.9130 -4275.7824 369451.9076 -4252.9130 -4275.7824 LINE MINIMIZER BRACKET: DX 4.87185e-05 0.000393943 DU -0.0176547 0.946818 DUDX -561.527 35.9351 4865.14 PRESSURE: 1762 -4344.45 -42.1186 -92.7703 -42.1186 -4420.72 87.7609 -92.7703 87.7609 -3990.44 GPRESSURE: 1762 -4371.32 -36.5259 -92.4839 -40.6685 -4441.64 92.7431 -96.417 85.9429 -4014.31 ENERGY: 1762 3141.4337 4052.2771 5637.7571 12.9135 -109471.5276 4467.9543 0.0000 0.0000 0.0000 -92159.1919 0.0000 -92159.1919 -92159.1919 0.0000 -4251.8707 -4275.7584 369451.9076 -4251.8707 -4275.7584 LINE MINIMIZER BRACKET: DX 4.38466e-05 4.87185e-06 DU -0.0242927 0.00663798 DUDX -561.527 -23.8199 35.9351 PRESSURE: 1763 -4344.44 -42.1208 -92.7673 -42.1208 -4420.72 87.7616 -92.7673 87.7616 -3990.42 GPRESSURE: 1763 -4371.32 -36.5281 -92.4819 -40.6693 -4441.65 92.7421 -96.4146 85.9424 -4014.31 ENERGY: 1763 3141.4333 4052.2821 5637.7570 12.9135 -109471.5316 4467.9537 0.0000 0.0000 0.0000 -92159.1919 0.0000 -92159.1919 -92159.1919 0.0000 -4251.8591 -4275.7580 369451.9076 -4251.8591 -4275.7580 LINE MINIMIZER BRACKET: DX 4.87185e-07 4.38466e-06 DU -6.62118e-05 0.0067042 DUDX -23.8199 -17.8452 35.9351 PRESSURE: 1764 -4344.43 -42.1228 -92.7646 -42.1228 -4420.71 87.7623 -92.7646 87.7623 -3990.41 GPRESSURE: 1764 -4371.32 -36.53 -92.4803 -40.6701 -4441.65 92.7413 -96.4126 85.942 -4014.3 ENERGY: 1764 3141.4329 4052.2867 5637.7570 12.9136 -109471.5352 4467.9531 0.0000 0.0000 0.0000 -92159.1920 0.0000 -92159.1920 -92159.1920 0.0000 -4251.8486 -4275.7577 369451.9076 -4251.8486 -4275.7577 LINE MINIMIZER BRACKET: DX 4.38466e-07 3.94619e-06 DU -5.20548e-05 0.00675625 DUDX -17.8452 -12.4686 35.9351 LINE MINIMIZER REDUCING GRADIENT FROM 20111.2 TO 20.1112 PRESSURE: 1765 -4334.07 -42.5147 -94.2575 -42.5147 -4396.96 89.4663 -94.2575 89.4663 -3980.71 GPRESSURE: 1765 -4374.28 -39.2806 -98.121 -40.2519 -4433.69 90.5772 -102.103 85.1156 -4019.27 ENERGY: 1765 3136.4721 4056.7986 5637.4488 12.8387 -109478.8391 4465.5715 0.0000 0.0000 0.0000 -92169.7094 0.0000 -92169.7094 -92169.7094 0.0000 -4237.2450 -4275.7471 369451.9076 -4237.2450 -4275.7471 PRESSURE: 1766 -4326.49 -43.0282 -95.7074 -43.0282 -4375.75 91.1067 -95.7074 91.1067 -3973.88 GPRESSURE: 1766 -4377.4 -42.1727 -103.676 -39.9636 -4425.55 88.33 -107.701 84.2318 -4024.49 ENERGY: 1766 3138.3825 4063.8410 5637.2111 12.7892 -109486.0845 4463.8678 0.0000 0.0000 0.0000 -92169.9929 0.0000 -92169.9929 -92169.9929 0.0000 -4225.3738 -4275.8126 369451.9076 -4225.3738 -4275.8126 PRESSURE: 1767 -4319.85 -44.4846 -98.53 -44.4846 -4341.88 94.4804 -98.53 94.4804 -3969.17 GPRESSURE: 1767 -4384.26 -48.4367 -114.576 -39.8263 -4409.6 83.896 -118.655 82.5983 -4036.08 ENERGY: 1767 3162.8094 4085.5234 5636.9446 12.7657 -109500.8327 4462.4693 0.0000 0.0000 0.0000 -92140.3204 0.0000 -92140.3204 -92140.3204 0.0000 -4210.3015 -4276.6469 369451.9076 -4210.3015 -4276.6469 LINE MINIMIZER BRACKET: DX 0.000774808 0.00154962 DU -0.283475 29.6725 DUDX -6998.2 6102.32 32282.7 PRESSURE: 1768 -4329.69 -42.7678 -95.0033 -42.7678 -4385.39 90.3085 -95.0033 90.3085 -3976.73 GPRESSURE: 1768 -4375.88 -40.7864 -101.041 -40.0822 -4429.37 89.3691 -105.048 84.6228 -4021.98 ENERGY: 1768 3136.6254 4060.2036 5637.3145 12.8094 -109482.6441 4464.5874 0.0000 0.0000 0.0000 -92171.1038 0.0000 -92171.1038 -92171.1038 0.0000 -4230.6016 -4275.7413 369451.9076 -4230.6016 -4275.7413 LINE MINIMIZER BRACKET: DX 0.000409317 0.000365491 DU -1.39442 1.11094 DUDX -6998.2 -76.1825 6102.32 PRESSURE: 1769 -4329.33 -42.7966 -95.0692 -42.7966 -4384.39 90.3778 -95.0692 90.3778 -3976.41 GPRESSURE: 1769 -4376.02 -40.9282 -101.302 -40.0728 -4428.98 89.2549 -105.31 84.5729 -4022.22 ENERGY: 1769 3136.7323 4060.5420 5637.3034 12.8071 -109482.9809 4464.5087 0.0000 0.0000 0.0000 -92171.0874 0.0000 -92171.0874 -92171.0874 0.0000 -4230.0433 -4275.7392 369451.9076 -4230.0433 -4275.7392 LINE MINIMIZER BRACKET: DX 0.000409317 3.65491e-05 DU -1.39442 0.0164765 DUDX -6998.2 -76.1825 541.737 PRESSURE: 1770 -4329.65 -42.7704 -95.0096 -42.7704 -4385.29 90.3153 -95.0096 90.3153 -3976.7 GPRESSURE: 1770 -4375.9 -40.8 -101.067 -40.0812 -4429.33 89.3575 -105.074 84.6178 -4022 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 3136.6354 4060.2372 5637.3134 12.8092 -109482.6794 4464.5795 0.0000 0.0000 0.0000 -92171.1048 0.0000 -92171.1048 -92171.1048 0.0000 -4230.5472 -4275.7427 369451.9076 -4230.5472 -4275.7427 LINE MINIMIZER BRACKET: DX 3.65491e-06 3.28942e-05 DU -0.00101129 0.0174878 DUDX -76.1825 -14.3799 541.737 LINE MINIMIZER REDUCING GRADIENT FROM 24113.9 TO 24.1139 PRESSURE: 1771 -4343.33 -41.1929 -91.4892 -41.1929 -4411.69 89.2904 -91.4892 89.2904 -3990.84 GPRESSURE: 1771 -4380.35 -41.5571 -97.4975 -40.278 -4449.22 89.1716 -100.005 87.2808 -4026.5 ENERGY: 1771 3137.8309 4061.7977 5637.0125 12.7907 -109495.2434 4463.7231 0.0000 0.0000 0.0000 -92182.0884 0.0000 -92182.0884 -92182.0884 0.0000 -4248.6196 -4285.3584 369451.9076 -4248.6196 -4285.3584 PRESSURE: 1772 -4360.27 -39.679 -87.9837 -39.679 -4441.33 88.3616 -87.9837 88.3616 -4008.49 GPRESSURE: 1772 -4384.85 -42.3518 -93.8636 -40.4922 -4469.09 89.0925 -94.8842 90.0357 -4031.29 ENERGY: 1772 3146.7128 4065.8063 5636.7854 12.8371 -109507.8612 4463.7299 0.0000 0.0000 0.0000 -92181.9897 0.0000 -92181.9897 -92181.9897 0.0000 -4270.0281 -4295.0788 369451.9076 -4270.0281 -4295.0788 LINE MINIMIZER BRACKET: DX 0.000685982 0.000685982 DU -10.9836 0.0987877 DUDX -24113.9 -7920.61 8267.65 PRESSURE: 1773 -4351.19 -40.4343 -89.7735 -40.4343 -4425.8 88.8379 -89.7735 88.8379 -3999.07 GPRESSURE: 1773 -4382.5 -41.9347 -95.7328 -40.3711 -4458.95 89.1346 -97.503 88.638 -4028.82 ENERGY: 1773 3141.2316 4063.4603 5636.8919 12.8054 -109501.4061 4463.6191 0.0000 0.0000 0.0000 -92183.3978 0.0000 -92183.3978 -92183.3978 0.0000 -4258.6874 -4290.0899 369451.9076 -4258.6874 -4290.0899 LINE MINIMIZER BRACKET: DX 0.000336866 0.000349116 DU -1.30937 1.40815 DUDX -7920.61 29.3069 8267.65 PRESSURE: 1774 -4350.35 -40.5035 -89.9479 -40.5035 -4424.34 88.8837 -89.9479 88.8837 -3998.22 GPRESSURE: 1774 -4382.27 -41.8894 -95.9125 -40.3557 -4457.96 89.1385 -97.7568 88.5027 -4028.6 ENERGY: 1774 3140.8081 4063.2675 5636.9031 12.8032 -109500.7819 4463.6202 0.0000 0.0000 0.0000 -92183.3797 0.0000 -92183.3797 -92183.3797 0.0000 -4257.6367 -4289.6078 369451.9076 -4257.6367 -4289.6078 LINE MINIMIZER BRACKET: DX 3.36866e-05 0.000349116 DU -0.0180645 1.40815 DUDX -765.697 29.3069 8267.65 PRESSURE: 1775 -4351.1 -40.4431 -89.7929 -40.4431 -4425.65 88.8395 -89.7929 88.8395 -3998.98 GPRESSURE: 1775 -4382.47 -41.9323 -95.7525 -40.3713 -4458.85 89.132 -97.5302 88.6212 -4028.79 ENERGY: 1775 3141.1884 4063.4408 5636.8930 12.8052 -109501.3384 4463.6191 0.0000 0.0000 0.0000 -92183.3919 0.0000 -92183.3919 -92183.3919 0.0000 -4258.5764 -4290.0364 369451.9076 -4258.5764 -4290.0364 LINE MINIMIZER BRACKET: DX 3.36866e-06 0.000349116 DU -0.00594539 1.40815 DUDX -50.1806 29.3069 8267.65 PRESSURE: 1776 -4351.18 -40.4358 -89.7758 -40.4358 -4425.78 88.8368 -89.7758 88.8368 -3999.06 GPRESSURE: 1776 -4382.5 -41.935 -95.7351 -40.3717 -4458.93 89.1332 -97.506 88.6351 -4028.82 ENERGY: 1776 3141.2273 4063.4584 5636.8920 12.8054 -109501.3975 4463.6191 0.0000 0.0000 0.0000 -92183.3954 0.0000 -92183.3954 -92183.3954 0.0000 -4258.6744 -4290.0829 369451.9076 -4258.6744 -4290.0829 LINE MINIMIZER BRACKET: DX 3.36866e-07 0.000349116 DU -0.00239767 1.40815 DUDX 21.3686 29.3069 8267.65 PRESSURE: 1777 -4351.19 -40.4343 -89.7735 -40.4343 -4425.8 88.8379 -89.7735 88.8379 -3999.07 GPRESSURE: 1777 -4382.5 -41.9347 -95.7328 -40.3711 -4458.95 89.1346 -97.503 88.638 -4028.82 ENERGY: 1777 3141.2316 4063.4603 5636.8919 12.8054 -109501.4061 4463.6191 0.0000 0.0000 0.0000 -92183.3978 0.0000 -92183.3978 -92183.3978 0.0000 -4258.6874 -4290.0899 369451.9076 -4258.6874 -4290.0899 LINE MINIMIZER REDUCING GRADIENT FROM 23116.1 TO 23.1161 PRESSURE: 1778 -4364.52 -42.6144 -92.6563 -42.6144 -4439.18 87.2725 -92.6563 87.2725 -4008.7 GPRESSURE: 1778 -4386.76 -44.2699 -96.2431 -43.6424 -4463.74 88.0103 -97.5264 88.6698 -4030.63 ENERGY: 1778 3142.0775 4060.6135 5636.7278 12.7804 -109506.2529 4463.9710 0.0000 0.0000 0.0000 -92190.0828 0.0000 -92190.0828 -92190.0828 0.0000 -4270.8014 -4293.7120 369451.9076 -4270.8014 -4293.7120 PRESSURE: 1779 -4378.63 -44.7655 -95.4872 -44.7655 -4453.23 85.7622 -95.4872 85.7622 -4019.09 GPRESSURE: 1779 -4391.01 -46.5708 -96.7074 -46.8722 -4468.42 86.9285 -97.4978 88.7367 -4032.44 ENERGY: 1779 3144.4799 4058.3057 5636.5798 12.7632 -109511.0887 4464.5161 0.0000 0.0000 0.0000 -92194.4441 0.0000 -92194.4441 -92194.4441 0.0000 -4283.6512 -4297.2936 369451.9076 -4283.6512 -4297.2936 PRESSURE: 1780 -4409.09 -49.1987 -101.074 -49.1987 -4483.57 82.8728 -101.074 82.8728 -4042.13 GPRESSURE: 1780 -4399.43 -51.2814 -97.5615 -53.4168 -4477.65 84.8356 -97.3714 88.9574 -4036.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 3153.9588 4055.3045 5636.3319 12.7524 -109520.7602 4466.1831 0.0000 0.0000 0.0000 -92196.2295 0.0000 -92196.2295 -92196.2295 0.0000 -4311.5953 -4304.3818 369451.9076 -4311.5953 -4304.3818 PRESSURE: 1781 -4479.19 -58.2302 -111.995 -58.2302 -4553.24 77.1978 -111.995 77.1978 -4097.49 GPRESSURE: 1781 -4416.09 -60.7763 -99.0111 -66.5055 -4495.67 80.5722 -96.8432 89.3076 -4043.56 ENERGY: 1781 3191.6590 4055.7407 5636.0289 12.8252 -109540.2549 4471.8052 0.0000 0.0000 0.0000 -92172.1960 0.0000 -92172.1960 -92172.1960 0.0000 -4376.6395 -4318.4385 369451.9076 -4376.6395 -4318.4385 LINE MINIMIZER BRACKET: DX 0.00067609 0.00135218 DU -1.78543 24.0336 DUDX -9498.2 4117.36 31369.6 PRESSURE: 1782 -4399.48 -47.8346 -99.3756 -47.8346 -4473.99 83.7363 -99.3756 83.7363 -4034.78 GPRESSURE: 1782 -4396.87 -49.8347 -97.3037 -51.4155 -4474.84 85.4642 -97.4114 88.8841 -4034.95 ENERGY: 1782 3150.4108 4055.9910 5636.4006 12.7523 -109517.8005 4465.5941 0.0000 0.0000 0.0000 -92196.6516 0.0000 -92196.6516 -92196.6516 0.0000 -4302.7515 -4302.2194 369451.9076 -4302.7515 -4302.2194 LINE MINIMIZER BRACKET: DX 0.000470139 0.000205951 DU -2.20755 0.422122 DUDX -9498.2 -30.3217 4117.36 PRESSURE: 1783 -4400.44 -47.9637 -99.5514 -47.9637 -4474.94 83.6569 -99.5514 83.6569 -4035.51 GPRESSURE: 1783 -4397.13 -49.9718 -97.3357 -51.6085 -4475.12 85.4084 -97.4136 88.8984 -4035.07 ENERGY: 1783 3150.7395 4055.9134 5636.3935 12.7522 -109518.0999 4465.6498 0.0000 0.0000 0.0000 -92196.6516 0.0000 -92196.6516 -92196.6516 0.0000 -4303.6270 -4302.4400 369451.9076 -4303.6270 -4302.4400 LINE MINIMIZER BRACKET: DX 0.000470139 2.05951e-05 DU -2.20755 8.03298e-05 DUDX -9498.2 -30.3217 384.395 LINE MINIMIZER REDUCING GRADIENT FROM 19798.8 TO 19.7988 PRESSURE: 1784 -4397.24 -46.5831 -97.1416 -46.5831 -4478.62 83.7534 -97.1416 83.7534 -4051.52 GPRESSURE: 1784 -4388.55 -47.3683 -95.2866 -48.8367 -4469.9 80.0631 -95.5284 86.126 -4047.49 ENERGY: 1784 3148.7447 4047.1590 5636.0804 12.7421 -109516.7930 4465.9494 0.0000 0.0000 0.0000 -92206.1174 0.0000 -92206.1174 -92206.1174 0.0000 -4309.1255 -4301.9790 369451.9076 -4309.1255 -4301.9790 PRESSURE: 1785 -4396.39 -45.3166 -94.7507 -45.3166 -4484.8 83.6952 -94.7507 83.6952 -4070.15 GPRESSURE: 1785 -4379.86 -44.7416 -93.1853 -46.0378 -4464.55 74.5627 -93.5808 83.217 -4060.12 ENERGY: 1785 3152.1824 4040.4465 5635.8301 12.7508 -109515.4847 4466.8183 0.0000 0.0000 0.0000 -92207.4566 0.0000 -92207.4566 -92207.4566 0.0000 -4317.1110 -4301.5114 369451.9076 -4317.1110 -4301.5114 PRESSURE: 1786 -4402.15 -43.4636 -90.0501 -43.4636 -4504.64 83.2182 -90.0501 83.2182 -4115.29 GPRESSURE: 1786 -4362.56 -39.7608 -88.8231 -40.6654 -4453.54 63.201 -89.5393 77.1111 -4086.03 ENERGY: 1786 3175.3851 4033.1374 5635.5190 12.8247 -109512.9953 4470.2487 0.0000 0.0000 0.0000 -92185.8805 0.0000 -92185.8805 -92185.8805 0.0000 -4340.6929 -4300.7093 369451.9076 -4340.6929 -4300.7093 LINE MINIMIZER BRACKET: DX 0.000681836 0.00136367 DU -1.33923 21.5762 DUDX -7938.14 3922.2 27656.2 PRESSURE: 1787 -4396.42 -45.7249 -95.5456 -45.7249 -4482.55 83.7397 -95.5456 83.7397 -4063.67 GPRESSURE: 1787 -4382.77 -45.6177 -93.892 -46.9731 -4466.43 76.4219 -94.2374 84.2091 -4055.91 ENERGY: 1787 3150.4332 4042.4562 5635.9065 12.7458 -109515.9554 4466.4658 0.0000 0.0000 0.0000 -92207.9479 0.0000 -92207.9479 -92207.9479 0.0000 -4314.2105 -4301.7037 369451.9076 -4314.2105 -4301.7037 LINE MINIMIZER BRACKET: DX 0.000454675 0.000227161 DU -1.83046 0.491227 DUDX -7938.14 -29.3555 3922.2 PRESSURE: 1788 -4396.4 -45.6808 -95.4646 -45.6808 -4482.75 83.7355 -95.4646 83.7355 -4064.3 GPRESSURE: 1788 -4382.48 -45.5279 -93.8209 -46.8761 -4466.23 76.2355 -94.1705 84.1105 -4056.33 ENERGY: 1788 3150.5810 4042.2450 5635.8985 12.7462 -109515.9049 4466.4982 0.0000 0.0000 0.0000 -92207.9359 0.0000 -92207.9359 -92207.9359 0.0000 -4314.4845 -4301.6809 369451.9076 -4314.4845 -4301.6809 LINE MINIMIZER BRACKET: DX 0.000454675 2.27161e-05 DU -1.83046 0.0119733 DUDX -7938.14 -29.3555 365.832 PRESSURE: 1789 -4396.42 -45.7241 -95.5454 -45.7241 -4482.57 83.7394 -95.5454 83.7394 -4063.73 GPRESSURE: 1789 -4382.75 -45.6125 -93.8926 -46.9669 -4466.41 76.4035 -94.2389 84.1997 -4055.95 ENERGY: 1789 3150.4478 4042.4350 5635.9057 12.7458 -109515.9499 4466.4690 0.0000 0.0000 0.0000 -92207.9466 0.0000 -92207.9466 -92207.9466 0.0000 -4314.2371 -4301.7008 369451.9076 -4314.2371 -4301.7008 LINE MINIMIZER BRACKET: DX 0.000454675 2.27161e-06 DU -1.83046 0.00128722 DUDX -7938.14 -29.3555 10.1631 LINE MINIMIZER REDUCING GRADIENT FROM 18577.3 TO 18.5773 PRESSURE: 1790 -4397.93 -50.2153 -95.4418 -50.2153 -4482.25 84.0027 -95.4418 84.0027 -4059.76 GPRESSURE: 1790 -4384.33 -48.4847 -94.4113 -50.0319 -4461.99 75.9699 -95.4512 83.3249 -4048.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 3148.9332 4033.8139 5635.5213 12.7612 -109515.2628 4467.5527 0.0000 0.0000 0.0000 -92216.6804 0.0000 -92216.6804 -92216.6804 0.0000 -4313.3126 -4298.4337 369451.9076 -4313.3126 -4298.4337 PRESSURE: 1791 -4401.58 -54.8307 -95.4126 -54.8307 -4484.21 84.1811 -95.4126 84.1811 -4058.11 GPRESSURE: 1791 -4386.01 -51.4342 -94.9315 -53.1577 -4457.68 75.5017 -96.6803 82.4115 -4042.24 ENERGY: 1791 3151.9872 4027.0850 5635.2019 12.8056 -109514.6586 4469.0829 0.0000 0.0000 0.0000 -92218.4960 0.0000 -92218.4960 -92218.4960 0.0000 -4314.6329 -4295.3118 369451.9076 -4314.6329 -4295.3118 PRESSURE: 1792 -4415.17 -64.3805 -95.3619 -64.3805 -4494.92 84.2866 -95.3619 84.2866 -4061.18 GPRESSURE: 1792 -4389.5 -57.4804 -95.7492 -59.5382 -4449.36 74.4444 -98.9503 80.4749 -4028.87 ENERGY: 1792 3171.7974 4019.3088 5634.7592 12.9813 -109513.4498 4473.4743 0.0000 0.0000 0.0000 -92201.1288 0.0000 -92201.1288 -92201.1288 0.0000 -4323.7542 -4289.2442 369451.9076 -4323.7542 -4289.2442 LINE MINIMIZER BRACKET: DX 0.000662225 0.00132445 DU -1.8156 17.3672 DUDX -8044.6 2484.43 23539.9 PRESSURE: 1793 -4400.52 -53.7425 -95.4174 -53.7425 -4483.53 84.1535 -95.4174 84.1535 -4058.29 GPRESSURE: 1793 -4385.6 -50.7464 -94.8122 -52.4255 -4458.69 75.6223 -96.3929 82.6402 -4043.82 ENERGY: 1793 3150.8475 4028.5129 5635.2719 12.7924 -109514.7931 4468.6789 0.0000 0.0000 0.0000 -92218.6895 0.0000 -92218.6895 -92218.6895 0.0000 -4314.1138 -4296.0388 369451.9076 -4314.1138 -4296.0388 LINE MINIMIZER BRACKET: DX 0.000504817 0.000157408 DU -2.00911 0.193512 DUDX -8044.6 -17.8942 2484.43 LINE MINIMIZER REDUCING GRADIENT FROM 17483.5 TO 17.4835 PRESSURE: 1794 -4408.84 -49.7275 -98.8284 -49.7275 -4492.01 82.4105 -98.8284 82.4105 -4062.1 GPRESSURE: 1794 -4386.28 -45.5258 -97.4109 -48.1006 -4462.41 77.7769 -99.155 84.892 -4040.84 ENERGY: 1794 3153.7245 4025.0154 5634.9130 12.8340 -109522.8258 4469.9822 0.0000 0.0000 0.0000 -92226.3566 0.0000 -92226.3566 -92226.3566 0.0000 -4320.9851 -4296.5099 369451.9076 -4320.9851 -4296.5099 PRESSURE: 1795 -4419.39 -45.9308 -102.31 -45.9308 -4502.61 80.6074 -102.31 80.6074 -4067.9 GPRESSURE: 1795 -4387.28 -40.4921 -99.9687 -43.9484 -4466.39 79.9127 -101.89 87.126 -4038.04 ENERGY: 1795 3161.0612 4023.6594 5634.6177 12.9081 -109530.9079 4471.6663 0.0000 0.0000 0.0000 -92226.9952 0.0000 -92226.9952 -92226.9952 0.0000 -4329.9679 -4297.2377 369451.9076 -4329.9679 -4297.2377 PRESSURE: 1796 -4447.05 -38.9119 -109.713 -38.9119 -4529.72 76.7199 -109.713 76.7199 -4085.65 GPRESSURE: 1796 -4390.1 -30.8985 -105.21 -36.0937 -4474.67 84.036 -107.483 91.4375 -4033.17 ENERGY: 1796 3189.1317 4027.3807 5634.2202 13.1548 -109547.0962 4476.1707 0.0000 0.0000 0.0000 -92207.0382 0.0000 -92207.0382 -92207.0382 0.0000 -4354.1428 -4299.3160 369451.9076 -4354.1428 -4299.3160 LINE MINIMIZER BRACKET: DX 0.000643339 0.00128668 DU -0.638591 19.957 DUDX -6515.2 4460.59 26444.3 PRESSURE: 1797 -4414.82 -47.4591 -100.848 -47.4591 -4497.98 81.36 -100.848 81.36 -4065.26 GPRESSURE: 1797 -4386.84 -42.5293 -98.8998 -45.6264 -4464.7 79.0486 -100.749 86.2214 -4039.14 ENERGY: 1797 3157.5214 4023.9550 5634.7307 12.8739 -109527.5787 4470.9316 0.0000 0.0000 0.0000 -92227.5661 0.0000 -92227.5661 -92227.5661 0.0000 -4326.0203 -4296.8912 369451.9076 -4326.0203 -4296.8912 LINE MINIMIZER BRACKET: DX 0.000380221 0.000263117 DU -1.20947 0.570875 DUDX -6515.2 -29.2767 4460.59 PRESSURE: 1798 -4415.27 -47.3171 -101.002 -47.3171 -4498.46 81.2725 -101.002 81.2725 -4065.51 GPRESSURE: 1798 -4386.89 -42.3367 -99.0154 -45.4688 -4464.89 79.1232 -100.873 86.2987 -4039.03 ENERGY: 1798 3157.8417 4023.9093 5634.7189 12.8770 -109527.9259 4471.0023 0.0000 0.0000 0.0000 -92227.5766 0.0000 -92227.5766 -92227.5766 0.0000 -4326.4145 -4296.9389 369451.9076 -4326.4145 -4296.9389 LINE MINIMIZER BRACKET: DX 2.63117e-05 0.000236806 DU -0.0105383 0.581414 DUDX -29.2767 419.706 4460.59 PRESSURE: 1799 -4415.15 -47.3518 -100.964 -47.3518 -4498.33 81.2956 -100.964 81.2956 -4065.45 GPRESSURE: 1799 -4386.88 -42.3842 -98.9871 -45.5073 -4464.84 79.105 -100.842 86.2798 -4039.05 ENERGY: 1799 3157.7591 4023.9207 5634.7219 12.8762 -109527.8330 4470.9841 0.0000 0.0000 0.0000 -92227.5710 0.0000 -92227.5710 -92227.5710 0.0000 -4326.3090 -4296.9221 369451.9076 -4326.3090 -4296.9221 LINE MINIMIZER BRACKET: DX 6.73182e-06 0.000236806 DU -0.00567303 0.581414 DUDX 304.838 419.706 4460.59 PRESSURE: 1800 -4415.27 -47.3171 -101.002 -47.3171 -4498.46 81.2725 -101.002 81.2725 -4065.51 GPRESSURE: 1800 -4386.89 -42.3367 -99.0154 -45.4688 -4464.89 79.1232 -100.873 86.2987 -4039.03 TIMING: 1800 CPU: 20.4392, 0.012489/step Wall: 20.4392, 0.012489/step, 0.00763217 hours remaining, 3791.773438 MB of memory 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 3157.8417 4023.9093 5634.7189 12.8770 -109527.9259 4471.0023 0.0000 0.0000 0.0000 -92227.5766 0.0000 -92227.5766 -92227.5766 0.0000 -4326.4145 -4296.9389 369451.9076 -4326.4145 -4296.9389 LINE MINIMIZER REDUCING GRADIENT FROM 16043 TO 16.043 PRESSURE: 1801 -4407.9 -47.4938 -99.804 -47.4938 -4488.68 76.3437 -99.804 76.3437 -4069.79 GPRESSURE: 1801 -4378.21 -44.9079 -97.6241 -48.6102 -4462.63 73.8768 -100.02 81.434 -4041.97 ENERGY: 1801 3158.5129 4024.7405 5634.4859 12.9245 -109536.8661 4472.0746 0.0000 0.0000 0.0000 -92234.1277 0.0000 -92234.1277 -92234.1277 0.0000 -4322.1232 -4294.2693 369451.9076 -4322.1232 -4294.2693 PRESSURE: 1802 -4402.59 -47.8373 -98.7334 -47.8373 -4480.92 71.3932 -98.7334 71.3932 -4076.08 GPRESSURE: 1802 -4369.85 -47.5673 -96.2487 -51.8291 -4460.56 68.608 -99.1804 76.5501 -4045.29 ENERGY: 1802 3164.0185 4027.3154 5634.2947 12.9931 -109545.8787 4473.4807 0.0000 0.0000 0.0000 -92233.7762 0.0000 -92233.7762 -92233.7762 0.0000 -4319.8653 -4291.8973 369451.9076 -4319.8653 -4291.8973 LINE MINIMIZER BRACKET: DX 0.000628876 0.000628876 DU -6.55109 0.351455 DUDX -16043 -4973.23 6089.22 PRESSURE: 1803 -4405.32 -47.5983 -99.2808 -47.5983 -4485 74.1297 -99.2808 74.1297 -4072.4 GPRESSURE: 1803 -4374.47 -46.0607 -96.9786 -50.0184 -4461.73 71.5217 -99.6148 79.2459 -4043.45 ENERGY: 1803 3160.3892 4025.6826 5634.3948 12.9527 -109540.9581 4472.6654 0.0000 0.0000 0.0000 -92234.8733 0.0000 -92234.8733 -92234.8733 0.0000 -4320.9089 -4293.2184 369451.9076 -4320.9089 -4293.2184 LINE MINIMIZER BRACKET: DX 0.000282673 0.000346203 DU -0.745663 1.09712 DUDX -4973.23 -0.0213527 6089.22 LINE MINIMIZER REDUCING GRADIENT FROM 13787.6 TO 13.7876 PRESSURE: 1804 -4395.91 -47.8033 -99.781 -47.8033 -4476.61 74.0558 -99.781 74.0558 -4062.57 GPRESSURE: 1804 -4372.26 -45.7952 -97.36 -49.536 -4461.02 71.4679 -100.837 79.1447 -4039.72 ENERGY: 1804 3157.2578 4027.0584 5634.2592 12.9497 -109543.2140 4472.9240 0.0000 0.0000 0.0000 -92238.7650 0.0000 -92238.7650 -92238.7650 0.0000 -4311.6966 -4290.9997 369451.9076 -4311.6966 -4290.9997 PRESSURE: 1805 -4386.82 -47.9996 -100.307 -47.9996 -4468.67 73.977 -100.307 73.977 -4053.08 GPRESSURE: 1805 -4370.01 -45.5088 -97.7595 -49.0286 -4460.38 71.4272 -102.072 79.0518 -4035.98 ENERGY: 1805 3154.8417 4028.7260 5634.1351 12.9565 -109545.4685 4473.2519 0.0000 0.0000 0.0000 -92241.5574 0.0000 -92241.5574 -92241.5574 0.0000 -4302.8572 -4288.7898 369451.9076 -4302.8572 -4288.7898 PRESSURE: 1806 -4369.82 -48.4572 -101.352 -48.4572 -4453.88 73.6779 -101.352 73.6779 -4035.39 GPRESSURE: 1806 -4365.58 -44.9687 -98.5178 -48.0394 -4459.08 71.2432 -104.507 78.7637 -4028.74 ENERGY: 1806 3152.1514 4032.9374 5633.9211 12.9998 -109550.0367 4474.1153 0.0000 0.0000 0.0000 -92243.9116 0.0000 -92243.9116 -92243.9116 0.0000 -4286.3624 -4284.4684 369451.9076 -4286.3624 -4284.4684 PRESSURE: 1807 -4340.27 -49.6674 -103.42 -49.6674 -4429 72.9731 -103.42 72.9731 -4004.7 GPRESSURE: 1807 -4356.83 -44.0348 -99.8557 -46.1843 -4456.7 70.9656 -109.229 78.2504 -4014.76 ENERGY: 1807 3155.3158 4044.8700 5633.6277 13.2045 -109559.2989 4476.6700 0.0000 0.0000 0.0000 -92235.6110 0.0000 -92235.6110 -92235.6110 0.0000 -4257.9940 -4276.0931 369451.9076 -4257.9940 -4276.0931 LINE MINIMIZER BRACKET: DX 0.000647897 0.00129579 DU -2.35418 8.30058 DUDX -7047.24 -318.291 13109.2 PRESSURE: 1808 -4366.58 -48.5891 -101.558 -48.5891 -4451.11 73.639 -101.558 73.639 -4032.02 GPRESSURE: 1808 -4364.69 -44.8955 -98.66 -47.8752 -4458.83 71.2363 -104.987 78.7342 -4027.29 ENERGY: 1808 3151.9557 4033.9200 5633.8838 13.0132 -109550.9457 4474.3211 0.0000 0.0000 0.0000 -92243.8520 0.0000 -92243.8520 -92243.8520 0.0000 -4283.2382 -4283.6051 369451.9076 -4283.2382 -4283.6051 LINE MINIMIZER BRACKET: DX 0.000647897 0.000129579 DU -2.35418 0.0596274 DUDX -7047.24 -318.291 1026.08 PRESSURE: 1809 -4369.16 -48.4873 -101.397 -48.4873 -4453.31 73.664 -101.397 73.664 -4034.7 GPRESSURE: 1809 -4365.41 -44.9565 -98.5492 -48.0087 -4459.03 71.2353 -104.609 78.7522 -4028.44 ENERGY: 1809 3152.1022 4033.1345 5633.9134 13.0024 -109550.2249 4474.1565 0.0000 0.0000 0.0000 -92243.9160 0.0000 -92243.9160 -92243.9160 0.0000 -4285.7213 -4284.2944 369451.9076 -4285.7213 -4284.2944 LINE MINIMIZER BRACKET: DX 2.6491e-05 0.000103088 DU -0.00439562 0.064023 DUDX -318.291 -43.4253 1026.08 PRESSURE: 1810 -4368.9 -48.4951 -101.413 -48.4951 -4453.08 73.656 -101.413 73.656 -4034.43 GPRESSURE: 1810 -4365.34 -44.9474 -98.5597 -47.9927 -4459.01 71.2299 -104.646 78.7453 -4028.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 3152.0843 4033.2117 5633.9104 13.0034 -109550.2981 4474.1726 0.0000 0.0000 0.0000 -92243.9157 0.0000 -92243.9157 -92243.9157 0.0000 -4285.4725 -4284.2266 369451.9076 -4285.4725 -4284.2266 LINE MINIMIZER BRACKET: DX 2.6491e-05 1.03088e-05 DU -0.00439562 0.000277935 DUDX -318.291 -43.4253 63.5712 PRESSURE: 1811 -4369.08 -48.4862 -101.401 -48.4862 -4453.23 73.6609 -101.401 73.6609 -4034.61 GPRESSURE: 1811 -4365.39 -44.9502 -98.5515 -48.0002 -4459.02 71.233 -104.619 78.7495 -4028.41 ENERGY: 1811 3152.0966 4033.1583 5633.9124 13.0027 -109550.2462 4474.1614 0.0000 0.0000 0.0000 -92243.9148 0.0000 -92243.9148 -92243.9148 0.0000 -4285.6432 -4284.2724 369451.9076 -4285.6432 -4284.2724 LINE MINIMIZER BRACKET: DX 2.6491e-05 3.18006e-06 DU -0.00439562 0.00119416 DUDX -318.291 -43.4253 -10.4156 PRESSURE: 1812 -4369.16 -48.4873 -101.397 -48.4873 -4453.31 73.664 -101.397 73.664 -4034.7 GPRESSURE: 1812 -4365.41 -44.9565 -98.5492 -48.0087 -4459.03 71.2353 -104.609 78.7522 -4028.44 ENERGY: 1812 3152.1022 4033.1345 5633.9134 13.0024 -109550.2249 4474.1565 0.0000 0.0000 0.0000 -92243.9160 0.0000 -92243.9160 -92243.9160 0.0000 -4285.7213 -4284.2944 369451.9076 -4285.7213 -4284.2944 LINE MINIMIZER REDUCING GRADIENT FROM 14413.8 TO 14.4138 PRESSURE: 1813 -4356.46 -51.8509 -97.4697 -51.8509 -4444.79 76.7972 -97.4697 76.7972 -4016.87 GPRESSURE: 1813 -4365.5 -48.5693 -94.6637 -50.5888 -4462.3 73.9344 -101.741 81.0892 -4024.84 ENERGY: 1813 3147.4638 4036.9828 5633.6513 12.9851 -109556.7525 4475.3710 0.0000 0.0000 0.0000 -92250.2985 0.0000 -92250.2985 -92250.2985 0.0000 -4272.7060 -4284.2123 369451.9076 -4272.7060 -4284.2123 PRESSURE: 1814 -4345.29 -55.2155 -93.4978 -55.2155 -4437.81 79.9771 -93.4978 79.9771 -4000.7 GPRESSURE: 1814 -4365.65 -52.1663 -90.7161 -53.1503 -4465.6 76.6541 -98.8117 83.4603 -4021.4 ENERGY: 1814 3145.7547 4042.0227 5633.4215 12.9767 -109563.3273 4476.8719 0.0000 0.0000 0.0000 -92252.2797 0.0000 -92252.2797 -92252.2797 0.0000 -4261.2673 -4284.2173 369451.9076 -4261.2673 -4284.2173 PRESSURE: 1815 -4327.61 -61.96 -85.521 -61.96 -4428.82 86.2394 -85.521 86.2394 -3972.92 GPRESSURE: 1815 -4366.24 -59.3481 -82.7288 -58.2438 -4472.6 81.9498 -92.8753 88.0746 -4014.63 ENERGY: 1815 3151.1439 4055.6707 5633.0589 12.9865 -109576.6130 4480.7308 0.0000 0.0000 0.0000 -92243.0223 0.0000 -92243.0223 -92243.0223 0.0000 -4243.1175 -4284.4925 369451.9076 -4243.1175 -4284.4925 LINE MINIMIZER BRACKET: DX 0.000597322 0.00119464 DU -1.98125 9.25747 DUDX -7027.39 363.276 15161.2 PRESSURE: 1816 -4346.35 -54.874 -93.8799 -54.874 -4438.42 79.6467 -93.8799 79.6467 -4002.24 GPRESSURE: 1816 -4365.65 -51.8011 -91.096 -52.891 -4465.24 76.371 -99.0894 83.2112 -4021.74 ENERGY: 1816 3145.7937 4041.4651 5633.4431 12.9771 -109562.6658 4476.7090 0.0000 0.0000 0.0000 -92252.2778 0.0000 -92252.2778 -92252.2778 0.0000 -4262.3382 -4284.2104 369451.9076 -4262.3382 -4284.2104 LINE MINIMIZER BRACKET: DX 5.97322e-05 0.00119464 DU -0.00192392 9.25747 DUDX -376.044 363.276 15161.2 PRESSURE: 1817 -4345.79 -55.066 -93.6655 -55.066 -4438.07 79.818 -93.6655 79.818 -4001.41 GPRESSURE: 1817 -4365.67 -52.0065 -90.883 -53.0384 -4465.42 76.5166 -98.9315 83.3392 -4021.56 ENERGY: 1817 3145.7690 4041.7651 5633.4314 12.9769 -109563.0231 4476.7967 0.0000 0.0000 0.0000 -92252.2840 0.0000 -92252.2840 -92252.2840 0.0000 -4261.7568 -4284.2137 369451.9076 -4261.7568 -4284.2137 LINE MINIMIZER BRACKET: DX 3.22984e-05 2.74337e-05 DU -0.00617018 0.00424627 DUDX -376.044 23.6994 363.276 PRESSURE: 1818 -4345.85 -55.048 -93.6862 -55.048 -4438.1 79.8008 -93.6862 79.8008 -4001.49 GPRESSURE: 1818 -4365.66 -51.9874 -90.9034 -53.0249 -4465.4 76.502 -98.9465 83.3264 -4021.58 ENERGY: 1818 3145.7711 4041.7349 5633.4325 12.9769 -109562.9862 4476.7879 0.0000 0.0000 0.0000 -92252.2828 0.0000 -92252.2828 -92252.2828 0.0000 -4261.8135 -4284.2121 369451.9076 -4261.8135 -4284.2121 LINE MINIMIZER BRACKET: DX 3.22984e-06 2.74337e-05 DU -0.00118368 0.00424627 DUDX -16.257 23.6994 363.276 PRESSURE: 1819 -4345.8 -55.0642 -93.6676 -55.0642 -4438.07 79.8163 -93.6676 79.8163 -4001.42 GPRESSURE: 1819 -4365.66 -52.0045 -90.8852 -53.037 -4465.42 76.5152 -98.9331 83.3379 -4021.56 ENERGY: 1819 3145.7692 4041.7621 5633.4315 12.9769 -109563.0195 4476.7959 0.0000 0.0000 0.0000 -92252.2840 0.0000 -92252.2840 -92252.2840 0.0000 -4261.7626 -4284.2137 369451.9076 -4261.7626 -4284.2137 LINE MINIMIZER BRACKET: DX 2.90686e-06 3.22984e-07 DU -0.00121869 3.50177e-05 DUDX -16.257 19.7022 23.6994 PRESSURE: 1820 -4345.8 -55.0613 -93.6683 -55.0613 -4438.08 79.8137 -93.6683 79.8137 -4001.43 GPRESSURE: 1820 -4365.67 -52.0016 -90.8858 -53.0346 -4465.41 76.5128 -98.9334 83.3358 -4021.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 3145.7694 4041.7594 5633.4316 12.9769 -109563.0175 4476.7951 0.0000 0.0000 0.0000 -92252.2852 0.0000 -92252.2852 -92252.2852 0.0000 -4261.7690 -4284.2148 369451.9076 -4261.7690 -4284.2148 LINE MINIMIZER BRACKET: DX 2.61617e-06 2.90686e-07 DU -0.00236882 0.00115012 DUDX -16.257 16.1056 19.7022 PRESSURE: 1821 -4345.81 -55.0605 -93.6705 -55.0605 -4438.08 79.8125 -93.6705 79.8125 -4001.43 GPRESSURE: 1821 -4365.66 -52.0006 -90.8879 -53.0342 -4465.41 76.5118 -98.9351 83.335 -4021.57 ENERGY: 1821 3145.7695 4041.7569 5633.4317 12.9769 -109563.0140 4476.7944 0.0000 0.0000 0.0000 -92252.2846 0.0000 -92252.2846 -92252.2846 0.0000 -4261.7731 -4284.2142 369451.9076 -4261.7731 -4284.2142 LINE MINIMIZER BRACKET: DX 2.61617e-07 2.90686e-07 DU -0.0005844 0.00115012 DUDX 12.8654 16.1056 19.7022 PRESSURE: 1822 -4345.8 -55.0613 -93.6683 -55.0613 -4438.08 79.8137 -93.6683 79.8137 -4001.43 GPRESSURE: 1822 -4365.67 -52.0016 -90.8858 -53.0346 -4465.41 76.5128 -98.9334 83.3358 -4021.56 ENERGY: 1822 3145.7694 4041.7594 5633.4316 12.9769 -109563.0175 4476.7951 0.0000 0.0000 0.0000 -92252.2852 0.0000 -92252.2852 -92252.2852 0.0000 -4261.7690 -4284.2148 369451.9076 -4261.7690 -4284.2148 LINE MINIMIZER REDUCING GRADIENT FROM 13156.4 TO 13.1564 PRESSURE: 1823 -4350 -49.0335 -99.0665 -49.0335 -4436.33 75.9183 -99.0665 75.9183 -4009.28 GPRESSURE: 1823 -4369.11 -48.8062 -94.5957 -48.8746 -4461.73 73.7129 -104.276 78.457 -4030.42 ENERGY: 1823 3144.8230 4045.1980 5633.2248 12.9689 -109571.6852 4477.5713 0.0000 0.0000 0.0000 -92257.8992 0.0000 -92257.8992 -92257.8992 0.0000 -4265.2036 -4287.0852 369451.9076 -4265.2036 -4287.0852 PRESSURE: 1824 -4355.7 -43.0478 -104.451 -43.0478 -4435.97 71.9785 -104.451 71.9785 -4018.54 GPRESSURE: 1824 -4372.74 -45.6179 -98.2737 -44.7163 -4458.07 70.8902 -109.588 73.5622 -4039.42 ENERGY: 1824 3146.9907 4049.8794 5633.0607 12.9837 -109580.3486 4478.5979 0.0000 0.0000 0.0000 -92258.8363 0.0000 -92258.8363 -92258.8363 0.0000 -4270.0694 -4290.0748 369451.9076 -4270.0694 -4290.0748 PRESSURE: 1825 -4371.67 -31.398 -115.279 -31.398 -4439.78 63.8317 -115.279 63.8317 -4041.69 GPRESSURE: 1825 -4380.63 -39.4449 -105.667 -36.5991 -4451.15 65.0486 -120.218 63.5988 -4058.29 ENERGY: 1825 3160.6857 4062.9592 5632.8613 13.0822 -109597.9337 4481.3992 0.0000 0.0000 0.0000 -92246.9461 0.0000 -92246.9461 -92246.9461 0.0000 -4284.3815 -4296.6872 369451.9076 -4284.3815 -4296.6872 LINE MINIMIZER BRACKET: DX 0.000598832 0.00119766 DU -0.937089 11.8902 DUDX -5432.42 2292.63 17751.8 PRESSURE: 1826 -4353.84 -44.7919 -102.867 -44.7919 -4435.94 73.1497 -102.867 73.1497 -4015.64 GPRESSURE: 1826 -4371.63 -46.534 -97.1997 -45.923 -4459.16 71.7281 -108.025 75.0137 -4036.73 ENERGY: 1826 3146.0211 4048.3586 5633.1050 12.9769 -109577.7720 4478.2667 0.0000 0.0000 0.0000 -92259.0436 0.0000 -92259.0436 -92259.0436 0.0000 -4268.4712 -4289.1717 369451.9076 -4268.4712 -4289.1717 LINE MINIMIZER BRACKET: DX 0.000420879 0.000177953 DU -1.14448 0.207387 DUDX -5432.42 -3.20908 2292.63 LINE MINIMIZER REDUCING GRADIENT FROM 13012.7 TO 13.0127 PRESSURE: 1827 -4360.6 -49.526 -100.24 -49.526 -4448.31 73.0114 -100.24 73.0114 -4020.64 GPRESSURE: 1827 -4373.35 -51.1856 -93.1819 -50.9408 -4461.74 74.3065 -105.319 75.6227 -4037.23 ENERGY: 1827 3146.3797 4049.6024 5632.8902 12.9515 -109585.2009 4478.8897 0.0000 0.0000 0.0000 -92264.4875 0.0000 -92264.4875 -92264.4875 0.0000 -4276.5186 -4290.7751 369451.9076 -4276.5186 -4290.7751 PRESSURE: 1828 -4368.82 -54.4244 -97.6786 -54.4244 -4462.03 72.8238 -97.6786 72.8238 -4026.93 GPRESSURE: 1828 -4375.29 -55.9726 -89.2091 -56.0942 -4464.36 76.8453 -102.657 76.1959 -4037.85 ENERGY: 1828 3149.4777 4051.9874 5632.7116 12.9507 -109592.6733 4479.7490 0.0000 0.0000 0.0000 -92265.7970 0.0000 -92265.7970 -92265.7970 0.0000 -4285.9249 -4292.4986 369451.9076 -4285.9249 -4292.4986 PRESSURE: 1829 -4389.16 -64.5513 -92.4544 -64.5513 -4493.69 72.3805 -92.4544 72.3805 -4043.49 GPRESSURE: 1829 -4379.35 -65.7969 -81.1054 -66.6227 -4469.96 81.8851 -97.1659 77.294 -4039.53 ENERGY: 1829 3163.9064 4060.1876 5632.4620 13.0221 -109607.7141 4482.1749 0.0000 0.0000 0.0000 -92255.9611 0.0000 -92255.9611 -92255.9611 0.0000 -4308.7818 -4296.2779 369451.9076 -4308.7818 -4296.2779 LINE MINIMIZER BRACKET: DX 0.000574282 0.00114856 DU -1.30955 9.83592 DUDX -5821.79 1376.16 15798.6 PRESSURE: 1830 -4367.14 -53.5216 -98.1625 -53.5216 -4459.35 72.8481 -98.1625 72.8481 -4025.64 GPRESSURE: 1830 -4374.88 -55.0908 -89.9584 -55.1474 -4463.87 76.3562 -103.162 76.0784 -4037.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 3148.6853 4051.4513 5632.7424 12.9490 -109591.2567 4479.5693 0.0000 0.0000 0.0000 -92265.8594 0.0000 -92265.8594 -92265.8594 0.0000 -4284.0434 -4292.1567 369451.9076 -4284.0434 -4292.1567 LINE MINIMIZER BRACKET: DX 0.000466213 0.000108069 DU -1.37197 0.0624192 DUDX -5821.79 21.0574 1376.16 PRESSURE: 1831 -4366.45 -53.1261 -98.3659 -53.1261 -4458.19 72.8729 -98.3659 72.8729 -4025.09 GPRESSURE: 1831 -4374.73 -54.7042 -90.2775 -54.732 -4463.64 76.1591 -103.375 76.042 -4037.65 ENERGY: 1831 3148.3735 4051.2325 5632.7561 12.9485 -109590.6428 4479.4943 0.0000 0.0000 0.0000 -92265.8379 0.0000 -92265.8379 -92265.8379 0.0000 -4283.2432 -4292.0082 369451.9076 -4283.2432 -4292.0082 LINE MINIMIZER BRACKET: DX 4.66213e-05 0.000108069 DU -0.02154 0.0624192 DUDX -563.535 21.0574 1376.16 PRESSURE: 1832 -4367.07 -53.4812 -98.1861 -53.4812 -4459.25 72.8507 -98.1861 72.8507 -4025.59 GPRESSURE: 1832 -4374.87 -55.0514 -89.9935 -55.1049 -4463.86 76.3364 -103.187 76.0747 -4037.72 ENERGY: 1832 3148.6533 4051.4291 5632.7438 12.9489 -109591.2018 4479.5617 0.0000 0.0000 0.0000 -92265.8650 0.0000 -92265.8650 -92265.8650 0.0000 -4283.9697 -4292.1485 369451.9076 -4283.9697 -4292.1485 LINE MINIMIZER BRACKET: DX 4.19592e-05 4.66213e-06 DU -0.0270743 0.00553434 DUDX -563.535 -37.418 21.0574 PRESSURE: 1833 -4367.08 -53.4869 -98.1839 -53.4869 -4459.25 72.8504 -98.1839 72.8504 -4025.59 GPRESSURE: 1833 -4374.87 -55.0571 -89.9902 -55.1107 -4463.86 76.3384 -103.185 76.0751 -4037.72 ENERGY: 1833 3148.6565 4051.4313 5632.7437 12.9489 -109591.2066 4479.5624 0.0000 0.0000 0.0000 -92265.8638 0.0000 -92265.8638 -92265.8638 0.0000 -4283.9765 -4292.1488 369451.9076 -4283.9765 -4292.1488 LINE MINIMIZER BRACKET: DX 4.19592e-05 4.66213e-07 DU -0.0270743 0.00117373 DUDX -563.535 -37.418 -31.5731 PRESSURE: 1834 -4367.07 -53.4812 -98.1861 -53.4812 -4459.25 72.8507 -98.1861 72.8507 -4025.59 GPRESSURE: 1834 -4374.87 -55.0514 -89.9935 -55.1049 -4463.86 76.3364 -103.187 76.0747 -4037.72 ENERGY: 1834 3148.6533 4051.4291 5632.7438 12.9489 -109591.2018 4479.5617 0.0000 0.0000 0.0000 -92265.8650 0.0000 -92265.8650 -92265.8650 0.0000 -4283.9697 -4292.1485 369451.9076 -4283.9697 -4292.1485 LINE MINIMIZER REDUCING GRADIENT FROM 11046.3 TO 11.0463 PRESSURE: 1835 -4370.71 -52.9281 -98.6 -52.9281 -4464.53 75.0978 -98.6 75.0978 -4030.19 GPRESSURE: 1835 -4379.92 -55.3748 -93.2181 -55.8485 -4468.11 75.2596 -105.062 74.4722 -4041.88 ENERGY: 1835 3147.1455 4047.8453 5632.5601 12.9725 -109592.2204 4480.8016 0.0000 0.0000 0.0000 -92270.8954 0.0000 -92270.8954 -92270.8954 0.0000 -4288.4741 -4296.6345 369451.9076 -4288.4741 -4296.6345 PRESSURE: 1836 -4375.47 -52.3965 -98.9536 -52.3965 -4470.94 77.2242 -98.9536 77.2242 -4035.81 GPRESSURE: 1836 -4385.13 -55.7185 -96.3433 -56.6163 -4472.42 74.0822 -106.843 72.7642 -4046.12 ENERGY: 1836 3147.6885 4045.1523 5632.4052 13.0037 -109593.2995 4482.2309 0.0000 0.0000 0.0000 -92272.8189 0.0000 -92272.8189 -92272.8189 0.0000 -4294.0751 -4301.2240 369451.9076 -4294.0751 -4301.2240 PRESSURE: 1837 -4387.88 -51.3333 -99.9816 -51.3333 -4487.18 81.4024 -99.9816 81.4024 -4050.13 GPRESSURE: 1837 -4395.53 -56.4305 -102.79 -58.1687 -4481.24 71.7181 -110.648 69.3397 -4054.86 ENERGY: 1837 3154.9329 4042.4344 5632.1818 13.0883 -109595.4754 4485.6575 0.0000 0.0000 0.0000 -92267.1805 0.0000 -92267.1805 -92267.1805 0.0000 -4308.3962 -4310.5456 369451.9076 -4308.3962 -4310.5456 LINE MINIMIZER BRACKET: DX 0.000596367 0.00119273 DU -1.92349 5.63837 DUDX -5798.62 -550.887 9947.36 PRESSURE: 1838 -4376.53 -52.2797 -99.0557 -52.2797 -4472.32 77.6507 -99.0557 77.6507 -4037.06 GPRESSURE: 1838 -4386.16 -55.7785 -96.9947 -56.7619 -4473.25 73.8503 -107.229 72.4257 -4046.98 ENERGY: 1838 3148.0433 4044.7205 5632.3777 13.0108 -109593.4998 4482.5395 0.0000 0.0000 0.0000 -92272.8079 0.0000 -92272.8079 -92272.8079 0.0000 -4295.3030 -4302.1301 369451.9076 -4295.3030 -4302.1301 LINE MINIMIZER BRACKET: DX 0.000596367 0.000119273 DU -1.92349 0.0109566 DUDX -5798.62 -550.887 498.695 PRESSURE: 1839 -4375.9 -52.3446 -98.9974 -52.3446 -4471.52 77.4202 -98.9974 77.4202 -4036.34 GPRESSURE: 1839 -4385.56 -55.7424 -96.6225 -56.677 -4472.76 73.9956 -107.008 72.6324 -4046.49 ENERGY: 1839 3147.8304 4044.9629 5632.3933 13.0067 -109593.3766 4482.3622 0.0000 0.0000 0.0000 -92272.8210 0.0000 -92272.8210 -92272.8210 0.0000 -4294.5871 -4301.6031 369451.9076 -4294.5871 -4301.6031 LINE MINIMIZER BRACKET: DX 5.11134e-05 6.816e-05 DU -0.00212275 0.0130794 DUDX -550.887 -101.1 498.695 PRESSURE: 1840 -4376 -52.3314 -99.0063 -52.3314 -4471.66 77.4641 -99.0063 77.4641 -4036.47 GPRESSURE: 1840 -4385.65 -55.7469 -96.6853 -56.6896 -4472.85 73.9747 -107.045 72.6015 -4046.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 3147.8652 4044.9203 5632.3906 13.0074 -109593.3972 4482.3926 0.0000 0.0000 0.0000 -92272.8211 0.0000 -92272.8211 -92272.8211 0.0000 -4294.7090 -4301.6934 369451.9076 -4294.7090 -4301.6934 LINE MINIMIZER BRACKET: DX 1.17596e-05 5.64004e-05 DU -4.93425e-05 0.0131287 DUDX -101.1 2.38187 498.695 LINE MINIMIZER REDUCING GRADIENT FROM 12201.5 TO 12.2015 PRESSURE: 1841 -4380.05 -51.2888 -98.6363 -51.2888 -4477.61 79.1491 -98.6363 79.1491 -4042.44 GPRESSURE: 1841 -4386.98 -54.995 -98.7198 -55.1144 -4474.66 76.5071 -107.386 75.0874 -4048.18 ENERGY: 1841 3147.3937 4040.5508 5632.1867 13.0275 -109593.7599 4482.7201 0.0000 0.0000 0.0000 -92277.8811 0.0000 -92277.8811 -92277.8811 0.0000 -4300.0325 -4303.2737 369451.9076 -4300.0325 -4303.2737 PRESSURE: 1842 -4385.21 -50.2029 -98.1667 -50.2029 -4484.55 80.7839 -98.1667 80.7839 -4049.34 GPRESSURE: 1842 -4388.37 -54.1886 -100.629 -53.4824 -4476.41 78.9885 -107.613 77.5243 -4049.73 ENERGY: 1842 3148.9033 4037.0807 5632.0117 13.0532 -109594.0714 4483.2397 0.0000 0.0000 0.0000 -92279.7828 0.0000 -92279.7828 -92279.7828 0.0000 -4306.3661 -4304.8371 369451.9076 -4306.3661 -4304.8371 PRESSURE: 1843 -4399.08 -48.0287 -97.1303 -48.0287 -4501.95 83.7752 -97.1303 83.7752 -4066.49 GPRESSURE: 1843 -4391.57 -52.5419 -104.293 -50.1822 -4480.3 83.6858 -107.93 82.1217 -4053.22 ENERGY: 1843 3157.8681 4032.8465 5631.7483 13.1218 -109594.9654 4484.8544 0.0000 0.0000 0.0000 -92274.5262 0.0000 -92274.5262 -92274.5262 0.0000 -4322.5094 -4308.3668 369451.9076 -4322.5094 -4308.3668 LINE MINIMIZER BRACKET: DX 0.000539562 0.00107912 DU -1.90169 5.25659 DUDX -6508.02 -810.479 10599.9 PRESSURE: 1844 -4386.37 -49.9671 -98.0743 -49.9671 -4486.12 81.0935 -98.0743 81.0935 -4050.84 GPRESSURE: 1844 -4388.66 -54.0107 -101.012 -53.1375 -4476.81 79.4688 -107.658 77.9962 -4050.05 ENERGY: 1844 3149.4430 4036.4947 5631.9801 13.0590 -109594.1498 4483.3667 0.0000 0.0000 0.0000 -92279.8062 0.0000 -92279.8062 -92279.8062 0.0000 -4307.7773 -4305.1729 369451.9076 -4307.7773 -4305.1729 LINE MINIMIZER BRACKET: DX 0.000107912 0.000971211 DU -0.0233737 5.27996 DUDX -810.479 329.604 10599.9 PRESSURE: 1845 -4386 -50.0359 -98.0843 -50.0359 -4485.63 80.9923 -98.0843 80.9923 -4050.37 GPRESSURE: 1845 -4388.56 -54.0623 -100.879 -53.2396 -4476.68 79.3159 -107.627 77.8448 -4049.94 ENERGY: 1845 3149.2718 4036.6677 5631.9895 13.0572 -109594.1139 4483.3276 0.0000 0.0000 0.0000 -92279.8000 0.0000 -92279.8000 -92279.8000 0.0000 -4307.3343 -4305.0590 369451.9076 -4307.3343 -4305.0590 LINE MINIMIZER BRACKET: DX 3.25596e-05 0.000971211 DU -0.00617497 5.27996 DUDX -14.4448 329.604 10599.9 PRESSURE: 1846 -4386.24 -49.994 -98.0773 -49.994 -4485.96 81.0671 -98.0773 81.0671 -4050.69 GPRESSURE: 1846 -4388.62 -54.0323 -100.97 -53.1752 -4476.77 79.4259 -107.648 77.9534 -4050.01 ENERGY: 1846 3149.3879 4036.5493 5631.9831 13.0584 -109594.1323 4483.3542 0.0000 0.0000 0.0000 -92279.7993 0.0000 -92279.7993 -92279.7993 0.0000 -4307.6298 -4305.1302 369451.9076 -4307.6298 -4305.1302 LINE MINIMIZER BRACKET: DX 1.03338e-05 0.000971211 DU -0.00688609 5.27996 DUDX 220.447 329.604 10599.9 PRESSURE: 1847 -4386.37 -49.9671 -98.0743 -49.9671 -4486.12 81.0935 -98.0743 81.0935 -4050.84 GPRESSURE: 1847 -4388.66 -54.0107 -101.012 -53.1375 -4476.81 79.4688 -107.658 77.9962 -4050.05 ENERGY: 1847 3149.4430 4036.4947 5631.9801 13.0590 -109594.1498 4483.3667 0.0000 0.0000 0.0000 -92279.8062 0.0000 -92279.8062 -92279.8062 0.0000 -4307.7773 -4305.1730 369451.9076 -4307.7773 -4305.1730 LINE MINIMIZER REDUCING GRADIENT FROM 11899.5 TO 11.8995 PRESSURE: 1848 -4393.88 -49.9817 -95.0021 -49.9817 -4489.65 80.8236 -95.0021 80.8236 -4057.09 GPRESSURE: 1848 -4388.64 -54.4235 -98.9783 -52.6932 -4475.6 80.9506 -103.56 79.6453 -4046.78 ENERGY: 1848 3152.0252 4032.8715 5631.6957 13.0141 -109598.1797 4484.0793 0.0000 0.0000 0.0000 -92284.4939 0.0000 -92284.4939 -92284.4939 0.0000 -4313.5403 -4303.6747 369451.9076 -4313.5403 -4303.6747 PRESSURE: 1849 -4402.36 -50.0884 -91.9388 -50.0884 -4494.16 80.4925 -91.9388 80.4925 -4064.41 GPRESSURE: 1849 -4388.57 -54.9045 -96.9588 -52.3175 -4474.38 82.3569 -99.4686 81.2149 -4043.63 ENERGY: 1849 3156.7572 4030.1179 5631.4444 12.9927 -109602.1496 4484.9734 0.0000 0.0000 0.0000 -92285.8641 0.0000 -92285.8641 -92285.8641 0.0000 -4320.3114 -4302.1943 369451.9076 -4320.3114 -4302.1943 PRESSURE: 1850 -4422.83 -50.5245 -85.5915 -50.5245 -4506.51 79.7695 -85.5915 79.7695 -4082.31 GPRESSURE: 1850 -4388.87 -56.0447 -92.6784 -51.721 -4472.27 85.0534 -91.0495 84.2758 -4037.73 TIMING: 1850 CPU: 20.9806, 0.0108284/step Wall: 20.9806, 0.0108284/step, 0.00646694 hours remaining, 3791.773438 MB of memory 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 3172.6751 4027.2167 5631.0404 13.0191 -109610.2364 4487.3050 0.0000 0.0000 0.0000 -92278.9801 0.0000 -92278.9801 -92278.9801 0.0000 -4337.2198 -4299.6227 369451.9076 -4337.2198 -4299.6227 LINE MINIMIZER BRACKET: DX 0.000525874 0.00105175 DU -1.37022 6.88403 DUDX -5754.63 389.156 12677.3 PRESSURE: 1851 -4401.46 -50.0491 -92.2255 -50.0491 -4493.65 80.52 -92.2255 80.52 -4063.64 GPRESSURE: 1851 -4388.57 -54.8287 -97.1419 -52.3281 -4474.49 82.2125 -99.8572 81.0534 -4043.94 ENERGY: 1851 3156.1872 4030.3542 5631.4680 12.9937 -109601.7500 4484.8758 0.0000 0.0000 0.0000 -92285.8711 0.0000 -92285.8711 -92285.8711 0.0000 -4319.5834 -4302.3355 369451.9076 -4319.5834 -4302.3355 LINE MINIMIZER BRACKET: DX 0.000473287 5.25874e-05 DU -1.37717 0.00695765 DUDX -5754.63 -225.142 389.156 PRESSURE: 1852 -4401.75 -50.0554 -92.1296 -50.0554 -4493.82 80.5062 -92.1296 80.5062 -4063.88 GPRESSURE: 1852 -4388.57 -54.8469 -97.0792 -52.319 -4474.47 82.2526 -99.729 81.0987 -4043.85 ENERGY: 1852 3156.3644 4030.2788 5631.4606 12.9934 -109601.8820 4484.9063 0.0000 0.0000 0.0000 -92285.8785 0.0000 -92285.8785 -92285.8785 0.0000 -4319.8179 -4302.2973 369451.9076 -4319.8179 -4302.2973 LINE MINIMIZER BRACKET: DX 1.65613e-05 3.60261e-05 DU -0.0074102 0.0143679 DUDX -225.142 -31.703 389.156 PRESSURE: 1853 -4401.8 -50.0532 -92.1097 -50.0532 -4493.86 80.5076 -92.1097 80.5076 -4063.94 GPRESSURE: 1853 -4388.57 -54.8471 -97.0664 -52.3128 -4474.46 82.2656 -99.7018 81.113 -4043.83 ENERGY: 1853 3156.4032 4030.2625 5631.4589 12.9933 -109601.9087 4484.9130 0.0000 0.0000 0.0000 -92285.8777 0.0000 -92285.8777 -92285.8777 0.0000 -4319.8669 -4302.2870 369451.9076 -4319.8669 -4302.2870 LINE MINIMIZER BRACKET: DX 1.65613e-05 3.60261e-06 DU -0.0074102 0.000764479 DUDX -225.142 -31.703 10.3858 LINE MINIMIZER REDUCING GRADIENT FROM 10908.9 TO 10.9089 PRESSURE: 1854 -4408.13 -53.8613 -91.3636 -53.8613 -4498.32 80.9981 -91.3636 80.9981 -4071.16 GPRESSURE: 1854 -4391.03 -56.8353 -94.9797 -54.4924 -4479.04 82.5908 -96.0657 81.0173 -4045.83 ENERGY: 1854 3157.7772 4027.8726 5631.2270 13.0207 -109606.6914 4486.4948 0.0000 0.0000 0.0000 -92290.2990 0.0000 -92290.2990 -92290.2990 0.0000 -4325.8679 -4305.3017 369451.9076 -4325.8679 -4305.3017 PRESSURE: 1855 -4415.42 -57.7606 -90.6625 -57.7606 -4503.8 81.4294 -90.6625 81.4294 -4079.47 GPRESSURE: 1855 -4393.59 -58.9284 -92.925 -56.7843 -4483.79 82.8634 -92.4557 80.8789 -4048.11 ENERGY: 1855 3161.0952 4026.1671 5631.0250 13.0626 -109611.5617 4488.2247 0.0000 0.0000 0.0000 -92291.9872 0.0000 -92291.9872 -92291.9872 0.0000 -4332.8973 -4308.4944 369451.9076 -4332.8973 -4308.4944 PRESSURE: 1856 -4433 -65.4441 -89.1385 -65.4441 -4517.54 82.3024 -89.1385 82.3024 -4098.93 GPRESSURE: 1856 -4399.12 -63.0642 -88.6605 -61.2971 -4493.45 83.4293 -85.0966 80.6332 -4053 ENERGY: 1856 3173.5572 4024.8138 5630.7096 13.1898 -109621.3552 4492.1286 0.0000 0.0000 0.0000 -92286.9561 0.0000 -92286.9561 -92286.9561 0.0000 -4349.8214 -4315.1893 369451.9076 -4349.8214 -4315.1893 LINE MINIMIZER BRACKET: DX 0.000537181 0.00107436 DU -1.68818 5.03106 DUDX -5692.73 -477.869 9950.3 PRESSURE: 1857 -4417.02 -58.5169 -90.5016 -58.5169 -4505.01 81.5458 -90.5016 81.5458 -4081.2 GPRESSURE: 1857 -4394.14 -59.3268 -92.4924 -57.221 -4484.75 82.9492 -91.7137 80.8824 -4048.53 ENERGY: 1857 3161.9919 4025.9082 5630.9881 13.0727 -109612.5311 4488.5884 0.0000 0.0000 0.0000 -92291.9817 0.0000 -92291.9817 -92291.9817 0.0000 -4334.4106 -4309.1398 369451.9076 -4334.4106 -4309.1398 LINE MINIMIZER BRACKET: DX 0.000537181 0.000107436 DU -1.68818 0.00554161 DUDX -5692.73 -477.869 564.959 PRESSURE: 1858 -4416.11 -58.0996 -90.5845 -58.0996 -4504.34 81.4842 -90.5845 81.4842 -4080.26 GPRESSURE: 1858 -4393.82 -59.1059 -92.7238 -56.9781 -4484.22 82.9038 -92.1158 80.8834 -4048.31 ENERGY: 1858 3161.4903 4026.0469 5631.0082 13.0671 -109611.9959 4488.3881 0.0000 0.0000 0.0000 -92291.9954 0.0000 -92291.9954 -92291.9954 0.0000 -4333.5723 -4308.7818 369451.9076 -4333.5723 -4308.7818 LINE MINIMIZER BRACKET: DX 4.84847e-05 5.89515e-05 DU -0.00823099 0.0137726 DUDX -477.869 -7.27936 564.959 LINE MINIMIZER REDUCING GRADIENT FROM 11406 TO 11.406 PRESSURE: 1859 -4404.52 -58.5301 -92.7206 -58.5301 -4494.6 81.7434 -92.7206 81.7434 -4068.24 GPRESSURE: 1859 -4387.19 -58.0173 -94.782 -56.8805 -4481.54 82.2121 -94.3607 80.1945 -4042.99 ENERGY: 1859 3159.3450 4025.2619 5630.7744 13.0566 -109614.0774 4489.0551 0.0000 0.0000 0.0000 -92296.5844 0.0000 -92296.5844 -92296.5844 0.0000 -4322.4526 -4303.9046 369451.9076 -4322.4526 -4303.9046 PRESSURE: 1860 -4393.83 -59.0096 -94.7965 -59.0096 -4485.79 81.9049 -94.7965 81.9049 -4057.09 GPRESSURE: 1860 -4380.62 -56.9633 -96.7805 -56.8195 -4478.92 81.4293 -96.5496 79.4166 -4037.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 3158.8717 4025.0705 5630.5649 13.0514 -109616.1574 4489.8582 0.0000 0.0000 0.0000 -92298.7407 0.0000 -92298.7407 -92298.7407 0.0000 -4312.2372 -4299.0875 369451.9076 -4312.2372 -4299.0875 PRESSURE: 1861 -4375.23 -59.8244 -98.7863 -59.8244 -4470.87 82.1083 -98.7863 82.1083 -4037.7 GPRESSURE: 1861 -4367.7 -54.6934 -100.624 -56.541 -4473.84 79.7499 -100.789 77.749 -4027.64 ENERGY: 1861 3162.9293 4026.4707 5630.2194 13.0573 -109620.3926 4491.8731 0.0000 0.0000 0.0000 -92295.8428 0.0000 -92295.8428 -92295.8428 0.0000 -4294.6011 -4289.7264 369451.9076 -4294.6011 -4289.7264 LINE MINIMIZER BRACKET: DX 0.000505723 0.00101145 DU -2.15633 2.89792 DUDX -6633.51 -1865.16 7662.03 PRESSURE: 1862 -4389.89 -59.2013 -95.6249 -59.2013 -4482.56 81.9658 -95.6249 81.9658 -4052.98 GPRESSURE: 1862 -4378.07 -56.5506 -97.5788 -56.8002 -4477.9 81.1193 -97.4242 79.1091 -4035.7 ENERGY: 1862 3159.1440 4025.1583 5630.4890 13.0509 -109616.9925 4490.2123 0.0000 0.0000 0.0000 -92298.9380 0.0000 -92298.9380 -92298.9380 0.0000 -4308.4737 -4297.2223 369451.9076 -4308.4737 -4297.2223 LINE MINIMIZER BRACKET: DX 0.000199408 0.000812039 DU -0.197332 3.09525 DUDX -1865.16 14.059 7662.03 PRESSURE: 1863 -4390.28 -59.1825 -95.5515 -59.1825 -4482.88 81.966 -95.5515 81.966 -4053.38 GPRESSURE: 1863 -4378.32 -56.5917 -97.5087 -56.8028 -4478 81.1572 -97.3464 79.1461 -4035.9 ENERGY: 1863 3159.1051 4025.1453 5630.4964 13.0509 -109616.9105 4490.1759 0.0000 0.0000 0.0000 -92298.9368 0.0000 -92298.9368 -92298.9368 0.0000 -4308.8453 -4297.4100 369451.9076 -4308.8453 -4297.4100 LINE MINIMIZER BRACKET: DX 1.99408e-05 0.000812039 DU -0.00127916 3.09525 DUDX -173.837 14.059 7662.03 PRESSURE: 1864 -4389.93 -59.2006 -95.6163 -59.2006 -4482.6 81.9654 -95.6163 81.9654 -4053.01 GPRESSURE: 1864 -4378.09 -56.5557 -97.5704 -56.8013 -4477.92 81.1228 -97.415 79.1122 -4035.72 ENERGY: 1864 3159.1400 4025.1569 5630.4897 13.0509 -109616.9855 4490.2086 0.0000 0.0000 0.0000 -92298.9392 0.0000 -92298.9392 -92298.9392 0.0000 -4308.5120 -4297.2423 369451.9076 -4308.5120 -4297.2423 LINE MINIMIZER BRACKET: DX 1.79467e-05 1.99408e-06 DU -0.00247369 0.00119453 DUDX -173.837 -4.7126 14.059 LINE MINIMIZER REDUCING GRADIENT FROM 12418 TO 12.418 PRESSURE: 1865 -4386.55 -60.0914 -92.6836 -60.0914 -4470.03 81.9026 -92.6836 81.9026 -4041.35 GPRESSURE: 1865 -4380.96 -56.3505 -94.9557 -57.0669 -4472.53 81.3815 -95.0754 79.208 -4031.99 ENERGY: 1865 3156.1162 4026.1861 5630.3329 13.0430 -109620.1454 4490.8936 0.0000 0.0000 0.0000 -92303.5737 0.0000 -92303.5737 -92303.5737 0.0000 -4299.3106 -4295.1605 369451.9076 -4299.3106 -4295.1605 PRESSURE: 1866 -4384.25 -60.999 -89.726 -60.999 -4458.46 81.7657 -89.726 81.7657 -4030.55 GPRESSURE: 1866 -4384.02 -56.141 -92.3277 -57.3196 -4467.24 81.5735 -92.7289 79.2297 -4028.27 ENERGY: 1866 3154.7339 4027.8570 5630.2065 13.0505 -109623.3128 4491.7057 0.0000 0.0000 0.0000 -92305.7592 0.0000 -92305.7592 -92305.7592 0.0000 -4291.0865 -4293.1771 369451.9076 -4291.0865 -4293.1771 PRESSURE: 1867 -4382.7 -62.9021 -83.8744 -62.9021 -4438.56 81.4693 -83.8744 81.4693 -4011.84 GPRESSURE: 1867 -4390.51 -55.7492 -87.149 -57.8323 -4457.19 81.9589 -88.1334 79.2614 -4021.17 ENERGY: 1867 3156.8916 4033.1253 5630.0459 13.1119 -109629.7953 4493.7131 0.0000 0.0000 0.0000 -92302.9074 0.0000 -92302.9074 -92302.9074 0.0000 -4277.7006 -4289.6246 369451.9076 -4277.7006 -4289.6246 LINE MINIMIZER BRACKET: DX 0.000472787 0.000945574 DU -2.1855 2.85182 DUDX -7264.79 -2111.28 8201.42 PRESSURE: 1868 -4383.69 -61.4258 -88.5607 -61.4258 -4454.06 81.6941 -88.5607 81.6941 -4026.33 GPRESSURE: 1868 -4385.41 -56.1034 -91.2992 -57.4678 -4465.16 81.6379 -91.8186 79.2269 -4026.73 ENERGY: 1868 3154.6416 4028.7317 5630.1633 13.0581 -109624.6605 4492.0772 0.0000 0.0000 0.0000 -92305.9885 0.0000 -92305.9885 -92305.9885 0.0000 -4288.0272 -4292.4313 369451.9076 -4288.0272 -4292.4313 LINE MINIMIZER BRACKET: DX 0.000194682 0.000750891 DU -0.229301 3.08112 DUDX -2111.28 11.3589 8201.42 LINE MINIMIZER REDUCING GRADIENT FROM 11415.6 TO 11.4156 PRESSURE: 1869 -4384.74 -60.7073 -91.5535 -60.7073 -4457 79.2887 -91.5535 79.2887 -4026.63 GPRESSURE: 1869 -4386.62 -55.1696 -93.5052 -56.3067 -4468.86 80.7527 -93.0401 79.0756 -4027.46 ENERGY: 1869 3153.8460 4031.2761 5629.9961 13.0643 -109632.0838 4493.6305 0.0000 0.0000 0.0000 -92310.2708 0.0000 -92310.2708 -92310.2708 0.0000 -4289.4586 -4294.3156 369451.9076 -4289.4586 -4294.3156 PRESSURE: 1870 -4386.87 -60.0133 -94.52 -60.0133 -4460.81 76.884 -94.52 76.884 -4027.9 GPRESSURE: 1870 -4388.09 -54.241 -95.6852 -55.1471 -4472.6 79.8796 -94.2269 78.9354 -4028.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 3154.6790 4034.4809 5629.8467 13.0790 -109639.5816 4495.2939 0.0000 0.0000 0.0000 -92312.2020 0.0000 -92312.2020 -92312.2020 0.0000 -4291.8606 -4296.3635 369451.9076 -4291.8606 -4296.3635 PRESSURE: 1871 -4393.93 -58.8237 -100.41 -58.8237 -4471.11 71.9201 -100.41 71.9201 -4033.17 GPRESSURE: 1871 -4391.37 -52.5387 -99.9696 -52.9558 -4480.26 78.0165 -96.5436 78.5436 -4030.72 ENERGY: 1871 3161.2357 4042.8705 5629.6016 13.1338 -109654.6351 4498.9535 0.0000 0.0000 0.0000 -92308.8400 0.0000 -92308.8400 -92308.8400 0.0000 -4299.4034 -4300.7837 369451.9076 -4299.4034 -4300.7837 LINE MINIMIZER BRACKET: DX 0.000481291 0.000962582 DU -1.93119 3.36198 DUDX -6419.49 -1420.12 8591.3 PRESSURE: 1872 -4387.66 -59.8034 -95.3792 -59.8034 -4462.1 76.1588 -95.3792 76.1588 -4028.44 GPRESSURE: 1872 -4388.54 -53.9629 -96.3159 -54.7971 -4473.72 79.5994 -94.5715 78.8691 -4028.7 ENERGY: 1872 3155.2233 4035.5303 5629.8069 13.0848 -109641.7626 4495.7954 0.0000 0.0000 0.0000 -92312.3218 0.0000 -92312.3218 -92312.3218 0.0000 -4292.7356 -4296.9866 369451.9076 -4292.7356 -4296.9866 LINE MINIMIZER BRACKET: DX 0.000139125 0.000823457 DU -0.119831 3.48181 DUDX -1420.12 25.5808 8591.3 PRESSURE: 1873 -4387.58 -59.8253 -95.2931 -59.8253 -4461.97 76.2322 -95.2931 76.2322 -4028.39 GPRESSURE: 1873 -4388.49 -53.9915 -96.2535 -54.8333 -4473.61 79.6285 -94.537 78.8769 -4028.68 ENERGY: 1873 3155.1628 4035.4229 5629.8108 13.0842 -109641.5466 4495.7448 0.0000 0.0000 0.0000 -92312.3211 0.0000 -92312.3211 -92312.3211 0.0000 -4292.6470 -4296.9262 369451.9076 -4292.6470 -4296.9262 LINE MINIMIZER BRACKET: DX 1.39125e-05 0.000823457 DU -0.000713698 3.48181 DUDX -118.974 25.5808 8591.3 PRESSURE: 1874 -4387.65 -59.8076 -95.3644 -59.8076 -4462.08 76.172 -95.3644 76.172 -4028.44 GPRESSURE: 1874 -4388.53 -53.9686 -96.3049 -54.8038 -4473.7 79.6054 -94.5647 78.8714 -4028.7 ENERGY: 1874 3155.2132 4035.5124 5629.8075 13.0847 -109641.7285 4495.7870 0.0000 0.0000 0.0000 -92312.3237 0.0000 -92312.3237 -92312.3237 0.0000 -4292.7227 -4296.9783 369451.9076 -4292.7227 -4296.9783 LINE MINIMIZER BRACKET: DX 1.15979e-05 2.3146e-06 DU -0.00258909 0.0018754 DUDX -118.974 1.54987 25.5808 LINE MINIMIZER REDUCING GRADIENT FROM 11802 TO 11.802 PRESSURE: 1875 -4394.21 -58.6061 -96.5424 -58.6061 -4469.82 78.019 -96.5424 78.019 -4027.83 GPRESSURE: 1875 -4395 -54.4921 -96.7663 -55.0727 -4479.47 81.0505 -94.2753 81.7089 -4029.64 ENERGY: 1875 3154.4221 4038.3373 5629.5872 13.0749 -109649.1601 4497.1192 0.0000 0.0000 0.0000 -92316.6193 0.0000 -92316.6193 -92316.6193 0.0000 -4297.2865 -4301.3686 369451.9076 -4297.2865 -4301.3686 PRESSURE: 1876 -4401.52 -57.4157 -97.6639 -57.4157 -4478.46 79.8224 -97.6639 79.8224 -4027.98 GPRESSURE: 1876 -4401.41 -55.0037 -97.1792 -55.3285 -4485.3 82.4774 -93.9308 84.5387 -4030.57 ENERGY: 1876 3155.2532 4041.8382 5629.3881 13.0755 -109656.5004 4498.5523 0.0000 0.0000 0.0000 -92318.3931 0.0000 -92318.3931 -92318.3931 0.0000 -4302.6545 -4305.7583 369451.9076 -4302.6545 -4305.7583 PRESSURE: 1877 -4418.78 -55.1482 -99.8148 -55.1482 -4498.71 83.1882 -99.8148 83.1882 -4031.17 GPRESSURE: 1877 -4414.41 -56.0721 -97.9113 -55.8652 -4497.42 85.1862 -93.1783 90.0415 -4033.05 ENERGY: 1877 3161.7933 4050.8583 5629.0532 13.1078 -109671.3069 4501.7243 0.0000 0.0000 0.0000 -92314.7699 0.0000 -92314.7699 -92314.7699 0.0000 -4316.2202 -4314.9585 369451.9076 -4316.2202 -4314.9585 LINE MINIMIZER BRACKET: DX 0.000459455 0.00091891 DU -1.77382 3.62323 DUDX -6560.88 -1316.9 9183.64 PRESSURE: 1878 -4403.46 -57.1274 -97.9368 -57.1274 -4480.83 80.2669 -97.9368 80.2669 -4028.19 GPRESSURE: 1878 -4403 -55.1387 -97.2737 -55.3982 -4486.83 82.833 -93.8401 85.2459 -4030.86 ENERGY: 1878 3155.7154 4042.8202 5629.3416 13.0773 -109658.3599 4498.9270 0.0000 0.0000 0.0000 -92318.4784 0.0000 -92318.4784 -92318.4784 0.0000 -4304.1620 -4306.8946 369451.9076 -4304.1620 -4306.8946 LINE MINIMIZER BRACKET: DX 0.000115033 0.000803877 DU -0.0852876 3.70852 DUDX -1316.9 -3.54021 9183.64 LINE MINIMIZER REDUCING GRADIENT FROM 11904 TO 11.904 PRESSURE: 1879 -4398.7 -58.8263 -98.1817 -58.8263 -4477.29 78.8357 -98.1817 78.8357 -4028.35 GPRESSURE: 1879 -4400.42 -57.4223 -95.7166 -57.1524 -4481.68 80.5895 -92.7292 83.1036 -4034.47 ENERGY: 1879 3153.0196 4044.1386 5629.1302 13.0642 -109661.5400 4499.4447 0.0000 0.0000 0.0000 -92322.7428 0.0000 -92322.7428 -92322.7428 0.0000 -4301.4479 -4305.5237 369451.9076 -4301.4479 -4305.5237 PRESSURE: 1880 -4394.94 -60.4999 -98.3342 -60.4999 -4474.55 77.3036 -98.3342 77.3036 -4029.4 GPRESSURE: 1880 -4398.02 -59.682 -94.0846 -58.8834 -4476.5 78.2523 -91.5446 80.8662 -4038.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 3151.7646 4046.0043 5628.9374 13.0599 -109664.7376 4500.0607 0.0000 0.0000 0.0000 -92324.9108 0.0000 -92324.9108 -92324.9108 0.0000 -4299.6288 -4304.2424 369451.9076 -4299.6288 -4304.2424 PRESSURE: 1881 -4390.27 -63.911 -98.6782 -63.911 -4471.88 74.1917 -98.6782 74.1917 -4033.92 GPRESSURE: 1881 -4393.59 -64.2697 -90.8802 -62.4014 -4466.45 73.5617 -89.2412 76.3698 -4045.86 ENERGY: 1881 3153.5792 4051.3800 5628.6076 13.0779 -109671.1963 4501.5907 0.0000 0.0000 0.0000 -92322.9610 0.0000 -92322.9610 -92322.9610 0.0000 -4298.6858 -4301.9687 369451.9076 -4298.6858 -4301.9687 LINE MINIMIZER BRACKET: DX 0.000447272 0.000894545 DU -2.16791 1.94973 DUDX -7219.74 -2532.08 6858.18 PRESSURE: 1882 -4393.29 -61.4502 -98.4344 -61.4502 -4473.53 76.4879 -98.4344 76.4879 -4030.33 GPRESSURE: 1882 -4396.76 -60.946 -93.2299 -59.8646 -4473.82 77.01 -90.925 79.6763 -4040.29 ENERGY: 1882 3151.6856 4047.2333 5628.8415 13.0612 -109666.4940 4500.4326 0.0000 0.0000 0.0000 -92325.2399 0.0000 -92325.2399 -92325.2399 0.0000 -4299.0530 -4303.6252 369451.9076 -4299.0530 -4303.6252 LINE MINIMIZER BRACKET: DX 0.000240367 0.000654178 DU -0.329125 2.27886 DUDX -2532.08 -11.3153 6858.18 LINE MINIMIZER REDUCING GRADIENT FROM 10761.8 TO 10.7618 PRESSURE: 1883 -4392.58 -61.889 -98.7818 -61.889 -4478.51 77.9068 -98.7818 77.9068 -4028.87 GPRESSURE: 1883 -4398.89 -62.2485 -93.6693 -60.7749 -4480.7 77.074 -92.0261 79.9536 -4040.12 ENERGY: 1883 3149.9815 4046.2249 5628.6170 13.0325 -109668.9300 4501.7463 0.0000 0.0000 0.0000 -92329.3279 0.0000 -92329.3279 -92329.3279 0.0000 -4299.9878 -4306.5718 369451.9076 -4299.9878 -4306.5718 PRESSURE: 1884 -4392.7 -62.3751 -99.0728 -62.3751 -4484.2 79.3244 -99.0728 79.3244 -4028.16 GPRESSURE: 1884 -4401.13 -63.5998 -94.0582 -61.7264 -4487.56 77.1503 -93.0669 80.2386 -4040.02 ENERGY: 1884 3149.3762 4045.6800 5628.4144 13.0107 -109671.3682 4503.1429 0.0000 0.0000 0.0000 -92331.7439 0.0000 -92331.7439 -92331.7439 0.0000 -4301.6883 -4309.5736 369451.9076 -4301.6883 -4309.5736 PRESSURE: 1885 -4395.24 -63.2794 -99.623 -63.2794 -4498.19 82.0218 -99.623 82.0218 -4029.06 GPRESSURE: 1885 -4405.67 -66.2322 -94.7659 -63.5455 -4501.72 77.1876 -95.1148 80.6741 -4040.13 ENERGY: 1885 3151.4682 4045.9799 5628.0748 12.9883 -109676.3581 4506.1876 0.0000 0.0000 0.0000 -92331.6593 0.0000 -92331.6593 -92331.6593 0.0000 -4307.4979 -4315.8418 369451.9076 -4307.4979 -4315.8418 LINE MINIMIZER BRACKET: DX 0.000458764 0.000917528 DU -2.41603 0.0846498 DUDX -7150.21 -3534.53 3713.37 PRESSURE: 1886 -4393.58 -62.8221 -99.3627 -62.8221 -4490.6 80.6438 -99.3627 80.6438 -4028.29 GPRESSURE: 1886 -4403.36 -64.8837 -94.426 -62.6223 -4494.4 77.1661 -94.0884 80.4535 -4040.1 ENERGY: 1886 3149.8449 4045.5947 5628.2380 12.9963 -109673.8177 4504.5844 0.0000 0.0000 0.0000 -92332.5593 0.0000 -92332.5593 -92332.5593 0.0000 -4304.1565 -4312.6208 369451.9076 -4304.1565 -4312.6208 LINE MINIMIZER BRACKET: DX 0.000447094 0.000470434 DU -0.815308 0.899958 DUDX -3534.53 -6.00122 3713.37 LINE MINIMIZER REDUCING GRADIENT FROM 11067 TO 11.067 PRESSURE: 1887 -4395.8 -61.5403 -100.027 -61.5403 -4492.9 78.9698 -100.027 78.9698 -4029.06 GPRESSURE: 1887 -4401.53 -62.4432 -95.6876 -60.886 -4492.65 77.057 -94.9805 79.7498 -4036.72 ENERGY: 1887 3150.9478 4043.5177 5628.0212 12.9743 -109677.4899 4505.5345 0.0000 0.0000 0.0000 -92336.4944 0.0000 -92336.4944 -92336.4944 0.0000 -4305.9165 -4310.2995 369451.9076 -4305.9165 -4310.2995 PRESSURE: 1888 -4398.91 -60.2892 -100.665 -60.2892 -4495.87 77.2466 -100.665 77.2466 -4030.67 GPRESSURE: 1888 -4399.86 -60.0117 -96.9245 -59.168 -4490.86 76.9216 -95.8417 79.0099 -4033.49 ENERGY: 1888 3153.2900 4041.8879 5627.8203 12.9589 -109681.1910 4506.5635 0.0000 0.0000 0.0000 -92338.6704 0.0000 -92338.6704 -92338.6704 0.0000 -4308.4831 -4308.0729 369451.9076 -4308.4831 -4308.0729 PRESSURE: 1889 -4407.62 -57.8532 -101.967 -57.8532 -4504.33 73.6619 -101.967 73.6619 -4036.42 GPRESSURE: 1889 -4396.82 -55.1637 -99.4144 -55.7348 -4487.66 76.5617 -97.5965 77.4354 -4027.48 ENERGY: 1889 3161.6937 4039.9700 5627.4665 12.9479 -109688.7652 4508.8601 0.0000 0.0000 0.0000 -92337.8270 0.0000 -92337.8270 -92337.8270 0.0000 -4316.1240 -4303.9868 369451.9076 -4316.1240 -4303.9868 LINE MINIMIZER BRACKET: DX 0.000439622 0.000879244 DU -2.17597 0.843357 DUDX -7040.99 -3014.41 5047.65 PRESSURE: 1890 -4401.87 -59.3469 -101.207 -59.3469 -4498.76 75.8782 -101.207 75.8782 -4032.49 GPRESSURE: 1890 -4398.71 -58.1616 -97.921 -57.8559 -4489.67 76.7697 -96.5552 78.393 -4031.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 3155.8936 4040.9499 5627.6786 12.9516 -109684.0847 4507.3970 0.0000 0.0000 0.0000 -92339.2139 0.0000 -92339.2139 -92339.2139 0.0000 -4311.0378 -4306.5139 369451.9076 -4311.0378 -4306.5139 LINE MINIMIZER BRACKET: DX 0.000333502 0.000545742 DU -0.54351 1.38687 DUDX -3014.41 41.8059 5047.65 PRESSURE: 1891 -4401.55 -59.4268 -101.152 -59.4268 -4498.48 76.0144 -101.152 76.0144 -4032.31 GPRESSURE: 1891 -4398.82 -58.3332 -97.8212 -57.9727 -4489.81 76.7823 -96.4826 78.4533 -4031.42 ENERGY: 1891 3155.6012 4041.0322 5627.6923 12.9522 -109683.8096 4507.3116 0.0000 0.0000 0.0000 -92339.2202 0.0000 -92339.2202 -92339.2202 0.0000 -4310.7772 -4306.6829 369451.9076 -4310.7772 -4306.6829 LINE MINIMIZER BRACKET: DX 0.000300152 3.33502e-05 DU -0.549838 0.0063282 DUDX -3014.41 -263.958 41.8059 PRESSURE: 1892 -4401.63 -59.4076 -101.164 -59.4076 -4498.55 75.9816 -101.164 75.9816 -4032.36 GPRESSURE: 1892 -4398.78 -58.2871 -97.8468 -57.9427 -4489.76 76.7853 -96.5004 78.4423 -4031.34 ENERGY: 1892 3155.6855 4041.0080 5627.6883 12.9520 -109683.8846 4507.3364 0.0000 0.0000 0.0000 -92339.2144 0.0000 -92339.2144 -92339.2144 0.0000 -4310.8472 -4306.6283 369451.9076 -4310.8472 -4306.6283 LINE MINIMIZER BRACKET: DX 0.000300152 9.70123e-06 DU -0.549838 0.0058191 DUDX -3014.41 -263.958 -174.99 PRESSURE: 1893 -4401.55 -59.4268 -101.152 -59.4268 -4498.48 76.0144 -101.152 76.0144 -4032.31 GPRESSURE: 1893 -4398.82 -58.3332 -97.8212 -57.9727 -4489.81 76.7823 -96.4826 78.4533 -4031.42 ENERGY: 1893 3155.6012 4041.0322 5627.6923 12.9522 -109683.8096 4507.3116 0.0000 0.0000 0.0000 -92339.2202 0.0000 -92339.2202 -92339.2202 0.0000 -4310.7772 -4306.6829 369451.9076 -4310.7772 -4306.6829 LINE MINIMIZER REDUCING GRADIENT FROM 12165.8 TO 12.1658 PRESSURE: 1894 -4406.36 -61.1525 -100.429 -61.1525 -4498.15 75.7799 -100.429 75.7799 -4040.19 GPRESSURE: 1894 -4398.32 -59.6281 -98.1023 -58.9623 -4487.37 76.0388 -96.6743 76.8694 -4033.39 ENERGY: 1894 3156.8767 4038.6465 5627.5026 12.9911 -109687.4226 4508.0693 0.0000 0.0000 0.0000 -92343.3364 0.0000 -92343.3364 -92343.3364 0.0000 -4314.9008 -4306.3599 369451.9076 -4314.9008 -4306.3599 PRESSURE: 1895 -4412.05 -62.7893 -99.7055 -62.7893 -4498.66 75.5559 -99.7055 75.5559 -4048.86 GPRESSURE: 1895 -4397.94 -60.8241 -98.3904 -59.8521 -4485.02 75.3404 -96.8741 75.3181 -4035.45 ENERGY: 1895 3159.4675 4036.7481 5627.3320 13.0420 -109691.0483 4508.9069 0.0000 0.0000 0.0000 -92345.5517 0.0000 -92345.5517 -92345.5517 0.0000 -4319.8593 -4306.1391 369451.9076 -4319.8593 -4306.1391 PRESSURE: 1896 -4426.04 -66.1852 -98.2523 -66.1852 -4502.28 74.7763 -98.2523 74.7763 -4068.82 GPRESSURE: 1896 -4397.51 -63.3391 -98.9963 -61.7078 -4480.7 73.6784 -97.2833 71.9336 -4040.13 ENERGY: 1896 3168.5937 4034.4146 5627.0490 13.1802 -109698.4325 4510.8239 0.0000 0.0000 0.0000 -92344.3711 0.0000 -92344.3711 -92344.3711 0.0000 -4332.3794 -4306.1104 369451.9076 -4332.3794 -4306.1104 LINE MINIMIZER BRACKET: DX 0.000415432 0.000830864 DU -2.21528 1.18061 DUDX -7608.47 -3050.59 6072.62 PRESSURE: 1897 -4416.44 -63.956 -99.1902 -63.956 -4499.5 75.2957 -99.1902 75.2957 -4055.33 GPRESSURE: 1897 -4397.75 -61.6916 -98.5763 -60.5003 -4483.49 74.769 -96.9889 74.1638 -4037.01 ENERGY: 1897 3161.9896 4035.7329 5627.2268 13.0837 -109693.5645 4509.5244 0.0000 0.0000 0.0000 -92346.0072 0.0000 -92346.0072 -92346.0072 0.0000 -4323.7580 -4306.0847 369451.9076 -4323.7580 -4306.0847 LINE MINIMIZER BRACKET: DX 0.000283418 0.000547446 DU -0.455463 1.63607 DUDX -3050.59 60.2746 6072.62 PRESSURE: 1898 -4415.96 -63.8313 -99.2515 -63.8313 -4499.37 75.3264 -99.2515 75.3264 -4054.66 GPRESSURE: 1898 -4397.75 -61.598 -98.5671 -60.4286 -4483.61 74.8308 -96.9869 74.2834 -4036.85 ENERGY: 1898 3161.7099 4035.8242 5627.2369 13.0793 -109693.2946 4509.4610 0.0000 0.0000 0.0000 -92345.9835 0.0000 -92345.9835 -92345.9835 0.0000 -4323.3318 -4306.0692 369451.9076 -4323.3318 -4306.0692 LINE MINIMIZER BRACKET: DX 2.83418e-05 0.000547446 DU -0.0237139 1.63607 DUDX -250.976 60.2746 6072.62 PRESSURE: 1899 -4416.4 -63.9443 -99.1931 -63.9443 -4499.49 75.3021 -99.1931 75.3021 -4055.26 GPRESSURE: 1899 -4397.76 -61.6836 -98.572 -60.4938 -4483.5 74.778 -96.9857 74.1789 -4037 ENERGY: 1899 3161.9614 4035.7419 5627.2278 13.0832 -109693.5403 4509.5181 0.0000 0.0000 0.0000 -92346.0080 0.0000 -92346.0080 -92346.0080 0.0000 -4323.7181 -4306.0863 369451.9076 -4323.7181 -4306.0863 LINE MINIMIZER BRACKET: DX 2.55077e-05 2.83418e-06 DU -0.0245135 0.000799581 DUDX -250.976 29.1584 60.2746 PRESSURE: 1900 -4416.35 -63.9372 -99.1985 -63.9372 -4499.47 75.3077 -99.1985 75.3077 -4055.2 GPRESSURE: 1900 -4397.75 -61.6791 -98.5712 -60.4912 -4483.51 74.7867 -96.9852 74.1925 -4036.99 TIMING: 1900 CPU: 21.5242, 0.0108721/step Wall: 21.5242, 0.0108721/step, 0.00634205 hours remaining, 3791.773438 MB of memory 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 3161.9360 4035.7500 5627.2287 13.0828 -109693.5142 4509.5124 0.0000 0.0000 0.0000 -92346.0043 0.0000 -92346.0043 -92346.0043 0.0000 -4323.6778 -4306.0828 369451.9076 -4323.6778 -4306.0828 LINE MINIMIZER BRACKET: DX 2.55077e-06 2.83418e-06 DU -0.0036823 0.000799581 DUDX 1.12794 29.1584 60.2746 PRESSURE: 1901 -4416.4 -63.9443 -99.1931 -63.9443 -4499.49 75.3021 -99.1931 75.3021 -4055.26 GPRESSURE: 1901 -4397.76 -61.6836 -98.572 -60.4938 -4483.5 74.778 -96.9857 74.1789 -4037 ENERGY: 1901 3161.9614 4035.7419 5627.2278 13.0832 -109693.5403 4509.5181 0.0000 0.0000 0.0000 -92346.0080 0.0000 -92346.0080 -92346.0080 0.0000 -4323.7181 -4306.0863 369451.9076 -4323.7181 -4306.0863 LINE MINIMIZER REDUCING GRADIENT FROM 12757.4 TO 12.7574 PRESSURE: 1902 -4408.53 -62.9863 -96.3414 -62.9863 -4495.45 79.0711 -96.3414 79.0711 -4049.34 GPRESSURE: 1902 -4391.43 -62.037 -96.8636 -59.2651 -4484.29 76.7517 -95.4608 76.1281 -4033.25 ENERGY: 1902 3161.4000 4032.1737 5627.0767 13.0949 -109694.2629 4510.3959 0.0000 0.0000 0.0000 -92350.1217 0.0000 -92350.1217 -92350.1217 0.0000 -4317.7733 -4302.9906 369451.9076 -4317.7733 -4302.9906 PRESSURE: 1903 -4401.59 -62.0837 -93.4561 -62.0837 -4492.34 82.83 -93.4561 82.83 -4044.22 GPRESSURE: 1903 -4385.24 -62.446 -95.1253 -58.0876 -4485.21 78.7228 -93.9096 78.0784 -4029.58 ENERGY: 1903 3162.1058 4029.0884 5626.9412 13.1122 -109695.0158 4511.3531 0.0000 0.0000 0.0000 -92352.4150 0.0000 -92352.4150 -92352.4150 0.0000 -4312.7177 -4300.0094 369451.9076 -4312.7177 -4300.0094 PRESSURE: 1904 -4390.36 -60.2906 -87.6371 -60.2906 -4488.81 90.2846 -87.6371 90.2846 -4036.57 GPRESSURE: 1904 -4373.09 -63.2803 -91.5992 -55.7251 -4487.3 82.63 -90.7644 81.9449 -4022.64 ENERGY: 1904 3167.3216 4024.3676 5626.7174 13.1631 -109696.5883 4513.5090 0.0000 0.0000 0.0000 -92351.5096 0.0000 -92351.5096 -92351.5096 0.0000 -4305.2465 -4294.3452 369451.9076 -4305.2465 -4294.3452 LINE MINIMIZER BRACKET: DX 0.000394223 0.000788447 DU -2.29325 0.90544 DUDX -8128.41 -3496.21 5783.9 PRESSURE: 1905 -4396.89 -61.4169 -91.2389 -61.4169 -4490.61 85.6471 -91.2389 85.6471 -4040.96 GPRESSURE: 1905 -4380.58 -62.7714 -93.7684 -57.2075 -4485.97 80.2049 -92.6985 79.5389 -4026.93 ENERGY: 1905 3163.4734 4027.0847 5626.8496 13.1287 -109695.5916 4512.1266 0.0000 0.0000 0.0000 -92352.9285 0.0000 -92352.9285 -92352.9285 0.0000 -4309.4868 -4297.8244 369451.9076 -4309.4868 -4297.8244 LINE MINIMIZER BRACKET: DX 0.000296751 0.000491696 DU -0.513525 1.41896 DUDX -3496.21 -5.96838 5783.9 LINE MINIMIZER REDUCING GRADIENT FROM 11285.9 TO 11.2859 PRESSURE: 1906 -4390.13 -61.1759 -90.8685 -61.1759 -4484.46 83.949 -90.8685 83.949 -4036.18 GPRESSURE: 1906 -4379.61 -62.826 -93.0479 -56.3137 -4483.55 80.0383 -91.7674 79.2416 -4026.16 ENERGY: 1906 3161.5187 4025.4180 5626.7118 13.0994 -109696.3610 4512.8581 0.0000 0.0000 0.0000 -92356.7550 0.0000 -92356.7550 -92356.7550 0.0000 -4303.5916 -4296.4387 369451.9076 -4303.5916 -4296.4387 PRESSURE: 1907 -4384.3 -60.8606 -90.4784 -60.8606 -4479.21 82.3236 -90.4784 82.3236 -4032.21 GPRESSURE: 1907 -4378.85 -62.786 -92.301 -55.324 -4481.28 79.956 -90.8186 79.0242 -4025.53 ENERGY: 1907 3160.7203 4024.1249 5626.5891 13.0782 -109697.2431 4513.6536 0.0000 0.0000 0.0000 -92359.0771 0.0000 -92359.0771 -92359.0771 0.0000 -4298.5709 -4295.2190 369451.9076 -4298.5709 -4295.2190 PRESSURE: 1908 -4374.59 -60.352 -89.6912 -60.352 -4471.01 78.9874 -89.6912 78.9874 -4026.45 GPRESSURE: 1908 -4377.14 -62.7646 -90.7959 -53.3899 -4476.86 79.7308 -88.9141 78.5247 -4024.45 ENERGY: 1908 3162.5887 4022.6643 5626.3894 13.0599 -109698.8993 4515.4387 0.0000 0.0000 0.0000 -92358.7583 0.0000 -92358.7583 -92358.7583 0.0000 -4290.6839 -4292.8172 369451.9076 -4290.6839 -4292.8172 LINE MINIMIZER BRACKET: DX 0.000412311 0.000824622 DU -2.32209 0.318797 DUDX -7417.24 -3546.75 4202.97 PRESSURE: 1909 -4379.53 -60.6385 -90.0834 -60.6385 -4475.14 80.7969 -90.0834 80.7969 -4029.21 GPRESSURE: 1909 -4378.04 -62.7944 -91.5792 -54.4677 -4479.28 79.8303 -89.9194 78.7722 -4024.96 ENERGY: 1909 3160.9909 4023.2802 5626.4916 13.0659 -109697.9754 4514.4261 0.0000 0.0000 0.0000 -92359.7206 0.0000 -92359.7206 -92359.7206 0.0000 -4294.6257 -4294.0970 369451.9076 -4294.6257 -4294.0970 LINE MINIMIZER BRACKET: DX 0.000371786 0.000452836 DU -0.643512 0.962309 DUDX -3546.75 -54.527 4202.97 PRESSURE: 1910 -4379.01 -60.5934 -90.0562 -60.5934 -4474.64 80.6287 -90.0562 80.6287 -4028.88 GPRESSURE: 1910 -4377.96 -62.7758 -91.5126 -54.3439 -4478.99 79.8338 -89.8314 78.7602 -4024.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 3161.0880 4023.1982 5626.4805 13.0649 -109698.0534 4514.5239 0.0000 0.0000 0.0000 -92359.6979 0.0000 -92359.6979 -92359.6979 0.0000 -4294.1755 -4293.9502 369451.9076 -4294.1755 -4293.9502 LINE MINIMIZER BRACKET: DX 0.000371786 4.52836e-05 DU -0.643512 0.0226593 DUDX -3546.75 -54.527 371.111 PRESSURE: 1911 -4379.47 -60.6339 -90.0822 -60.6339 -4475.1 80.7765 -90.0822 80.7765 -4029.17 GPRESSURE: 1911 -4378.03 -62.7929 -91.5742 -54.4552 -4479.26 79.8269 -89.9118 78.7672 -4024.95 ENERGY: 1911 3161.0000 4023.2718 5626.4904 13.0658 -109697.9821 4514.4359 0.0000 0.0000 0.0000 -92359.7181 0.0000 -92359.7181 -92359.7181 0.0000 -4294.5791 -4294.0811 369451.9076 -4294.5791 -4294.0811 LINE MINIMIZER BRACKET: DX 0.000371786 4.52836e-06 DU -0.643512 0.00248354 DUDX -3546.75 -54.527 -11.9886 PRESSURE: 1912 -4379.53 -60.6385 -90.0834 -60.6385 -4475.14 80.7969 -90.0834 80.7969 -4029.21 GPRESSURE: 1912 -4378.04 -62.7944 -91.5792 -54.4677 -4479.28 79.8303 -89.9194 78.7722 -4024.96 ENERGY: 1912 3160.9909 4023.2802 5626.4916 13.0659 -109697.9754 4514.4261 0.0000 0.0000 0.0000 -92359.7206 0.0000 -92359.7206 -92359.7206 0.0000 -4294.6257 -4294.0970 369451.9076 -4294.6257 -4294.0970 LINE MINIMIZER REDUCING GRADIENT FROM 12146.7 TO 12.1467 PRESSURE: 1913 -4375.5 -62.8791 -91.8897 -62.8791 -4474.5 82.3202 -91.8897 82.3202 -4038.08 GPRESSURE: 1913 -4374.46 -64.9626 -94.2357 -56.513 -4477.37 81.9266 -92.3388 81.328 -4032.05 ENERGY: 1913 3160.2891 4024.0911 5626.3314 13.0567 -109702.2187 4514.8294 0.0000 0.0000 0.0000 -92363.6210 0.0000 -92363.6210 -92363.6210 0.0000 -4296.0260 -4294.6267 369451.9076 -4296.0260 -4294.6267 PRESSURE: 1914 -4372.32 -65.2331 -93.5907 -65.2331 -4474.72 83.7976 -93.5907 83.7976 -4047.74 GPRESSURE: 1914 -4370.98 -67.2395 -96.7917 -58.6624 -4475.57 83.986 -94.6599 83.8374 -4039.25 ENERGY: 1914 3160.7431 4025.3134 5626.1884 13.0584 -109706.5000 4515.2990 0.0000 0.0000 0.0000 -92365.8978 0.0000 -92365.8978 -92365.8978 0.0000 -4298.2599 -4295.2663 369451.9076 -4298.2599 -4295.2663 PRESSURE: 1915 -4368.32 -69.8546 -97.0196 -69.8546 -4477.72 86.7805 -97.0196 86.7805 -4069.55 GPRESSURE: 1915 -4364.12 -71.7155 -101.937 -62.8676 -4472.29 88.1556 -99.3591 88.9031 -4054.11 ENERGY: 1915 3165.1209 4028.9917 5625.9540 13.0943 -109715.1500 4516.4398 0.0000 0.0000 0.0000 -92365.5493 0.0000 -92365.5493 -92365.5493 0.0000 -4305.1965 -4296.8394 369451.9076 -4305.1965 -4296.8394 LINE MINIMIZER BRACKET: DX 0.000389113 0.000778225 DU -2.27683 0.348542 DUDX -7939.12 -3729.7 4701.7 PRESSURE: 1916 -4370.16 -67.2653 -95.1055 -67.2653 -4475.61 85.1256 -95.1055 85.1256 -4057.07 GPRESSURE: 1916 -4367.92 -69.2056 -99.0701 -60.511 -4474.02 85.8414 -96.7412 86.0939 -4045.81 ENERGY: 1916 3162.1254 4026.7521 5626.0753 13.0690 -109710.3464 4515.7747 0.0000 0.0000 0.0000 -92366.5498 0.0000 -92366.5498 -92366.5498 0.0000 -4300.9491 -4295.9166 369451.9076 -4300.9491 -4295.9166 LINE MINIMIZER BRACKET: DX 0.000347397 0.000430829 DU -0.65198 1.00052 DUDX -3729.7 31.5531 4701.7 PRESSURE: 1917 -4370.31 -67.0466 -94.9476 -67.0466 -4475.48 84.9908 -94.9476 84.9908 -4056.08 GPRESSURE: 1917 -4368.19 -68.9923 -98.8364 -60.3111 -4474.16 85.653 -96.5261 85.8659 -4045.12 ENERGY: 1917 3161.9457 4026.5935 5626.0860 13.0676 -109709.9376 4515.7247 0.0000 0.0000 0.0000 -92366.5202 0.0000 -92366.5202 -92366.5202 0.0000 -4300.6266 -4295.8239 369451.9076 -4300.6266 -4295.8239 LINE MINIMIZER BRACKET: DX 3.47397e-05 0.000430829 DU -0.0296683 1.00052 DUDX -344.744 31.5531 4701.7 PRESSURE: 1918 -4370.18 -67.2482 -95.0894 -67.2482 -4475.6 85.1139 -95.0894 85.1139 -4056.97 GPRESSURE: 1918 -4367.95 -69.1895 -99.0459 -60.4957 -4474.04 85.8245 -96.7195 86.0731 -4045.74 ENERGY: 1918 3162.1070 4026.7361 5626.0764 13.0689 -109710.3072 4515.7697 0.0000 0.0000 0.0000 -92366.5491 0.0000 -92366.5491 -92366.5491 0.0000 -4300.9183 -4295.9090 369451.9076 -4300.9183 -4295.9090 LINE MINIMIZER BRACKET: DX 3.47397e-06 0.000430829 DU -0.000735834 1.00052 DUDX -6.07793 31.5531 4701.7 LINE MINIMIZER REDUCING GRADIENT FROM 12772.1 TO 12.7721 PRESSURE: 1919 -4378.95 -66.1277 -93.4204 -66.1277 -4485.12 81.8765 -93.4204 81.8765 -4057.61 GPRESSURE: 1919 -4373.37 -68.1108 -97.8408 -59.8856 -4478.8 81.7599 -95.3127 82.5414 -4045.01 ENERGY: 1919 3161.9173 4028.6387 5625.9315 13.0391 -109716.4747 4516.5491 0.0000 0.0000 0.0000 -92370.3990 0.0000 -92370.3990 -92370.3990 0.0000 -4307.2265 -4299.0569 369451.9076 -4307.2265 -4299.0569 PRESSURE: 1920 -4388.53 -64.9417 -91.7903 -64.9417 -4495.5 78.5849 -91.7903 78.5849 -4059.11 GPRESSURE: 1920 -4378.81 -66.9654 -96.6776 -59.2173 -4483.62 77.6344 -93.9604 78.9547 -4044.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 3163.0535 4030.9708 5625.8018 13.0153 -109722.6350 4517.3968 0.0000 0.0000 0.0000 -92372.3969 0.0000 -92372.3969 -92372.3969 0.0000 -4314.3799 -4302.2757 369451.9076 -4314.3799 -4302.2757 PRESSURE: 1921 -4410.51 -62.6398 -88.5323 -62.6398 -4519.08 71.8838 -88.5323 71.8838 -4064.81 GPRESSURE: 1921 -4390.13 -64.7553 -94.378 -57.9493 -4493.71 69.2673 -91.2861 71.652 -4043.67 ENERGY: 1921 3169.3127 4036.9207 5625.5872 12.9852 -109735.1682 4519.3017 0.0000 0.0000 0.0000 -92371.0606 0.0000 -92371.0606 -92371.0606 0.0000 -4331.4649 -4309.1713 369451.9076 -4331.4649 -4309.1713 LINE MINIMIZER BRACKET: DX 0.000373269 0.000746538 DU -1.99795 1.33629 DUDX -7893.37 -3008.96 6784.77 PRESSURE: 1922 -4394.95 -64.2285 -90.7595 -64.2285 -4502.51 76.4804 -90.7595 76.4804 -4060.55 GPRESSURE: 1922 -4382.23 -66.2787 -95.9392 -58.8241 -4486.74 75.0088 -93.1063 76.6649 -4044.14 ENERGY: 1922 3164.4431 4032.6518 5625.7281 13.0033 -109726.5317 4517.9637 0.0000 0.0000 0.0000 -92372.7418 0.0000 -92372.7418 -92372.7418 0.0000 -4319.3355 -4304.3699 369451.9076 -4319.3355 -4304.3699 LINE MINIMIZER BRACKET: DX 0.000234042 0.000512496 DU -0.344863 1.68115 DUDX -3008.96 57.4518 6784.77 PRESSURE: 1923 -4394.28 -64.3087 -90.8652 -64.3087 -4501.77 76.717 -90.8652 76.717 -4060.39 GPRESSURE: 1923 -4381.87 -66.3551 -96.0156 -58.8704 -4486.41 75.2979 -93.1956 76.9196 -4044.16 ENERGY: 1923 3164.2806 4032.4761 5625.7352 13.0044 -109726.1317 4517.9058 0.0000 0.0000 0.0000 -92372.7297 0.0000 -92372.7297 -92372.7297 0.0000 -4318.8142 -4304.1485 369451.9076 -4318.8142 -4304.1485 LINE MINIMIZER BRACKET: DX 2.34042e-05 0.000512496 DU -0.0121013 1.68115 DUDX -249.272 57.4518 6784.77 PRESSURE: 1924 -4394.87 -64.2374 -90.7696 -64.2374 -4502.43 76.5047 -90.7696 76.5047 -4060.54 GPRESSURE: 1924 -4382.19 -66.2873 -95.9461 -58.8294 -4486.7 75.0383 -93.1146 76.6911 -4044.14 ENERGY: 1924 3164.4266 4032.6341 5625.7288 13.0034 -109726.4887 4517.9579 0.0000 0.0000 0.0000 -92372.7378 0.0000 -92372.7378 -92372.7378 0.0000 -4319.2801 -4304.3445 369451.9076 -4319.2801 -4304.3445 LINE MINIMIZER BRACKET: DX 2.34042e-06 0.000512496 DU -0.00394096 1.68115 DUDX 26.7454 57.4518 6784.77 PRESSURE: 1925 -4394.95 -64.2285 -90.7595 -64.2285 -4502.51 76.4804 -90.7595 76.4804 -4060.55 GPRESSURE: 1925 -4382.23 -66.2787 -95.9392 -58.8241 -4486.74 75.0088 -93.1063 76.6649 -4044.14 ENERGY: 1925 3164.4431 4032.6518 5625.7281 13.0033 -109726.5317 4517.9637 0.0000 0.0000 0.0000 -92372.7418 0.0000 -92372.7418 -92372.7418 0.0000 -4319.3355 -4304.3699 369451.9076 -4319.3355 -4304.3699 LINE MINIMIZER REDUCING GRADIENT FROM 10745.1 TO 10.7451 PRESSURE: 1926 -4394.68 -64.1647 -93.3023 -64.1647 -4503.2 78.769 -93.3023 78.769 -4063.23 GPRESSURE: 1926 -4384.14 -67.4514 -96.9922 -60.4303 -4487.61 76.5113 -94.8023 78.1052 -4049.74 ENERGY: 1926 3162.1822 4034.2196 5625.5742 13.0032 -109729.6650 4518.3660 0.0000 0.0000 0.0000 -92376.3199 0.0000 -92376.3199 -92376.3199 0.0000 -4320.3714 -4307.1638 369451.9076 -4320.3714 -4307.1638 PRESSURE: 1927 -4395.19 -64.1518 -95.8639 -64.1518 -4504.63 81.0496 -95.8639 81.0496 -4066.58 GPRESSURE: 1927 -4386.15 -68.6608 -98.0579 -62.0742 -4488.54 78.0164 -96.5228 79.5433 -4055.38 ENERGY: 1927 3160.9759 4036.1323 5625.4313 13.0083 -109732.8112 4518.8236 0.0000 0.0000 0.0000 -92378.4399 0.0000 -92378.4399 -92378.4399 0.0000 -4322.1331 -4310.0213 369451.9076 -4322.1331 -4310.0213 PRESSURE: 1928 -4398.14 -64.0256 -100.864 -64.0256 -4509.66 85.5796 -100.864 85.5796 -4075.52 GPRESSURE: 1928 -4390.09 -70.9483 -100.07 -65.2276 -4490.5 81.0055 -99.8318 82.4179 -4067.01 ENERGY: 1928 3161.7294 4040.9923 5625.1787 13.0342 -109739.0896 4519.9087 0.0000 0.0000 0.0000 -92378.2463 0.0000 -92378.2463 -92378.2463 0.0000 -4327.7757 -4315.8661 369451.9076 -4327.7757 -4315.8661 LINE MINIMIZER BRACKET: DX 0.000398965 0.000797931 DU -2.11997 0.193578 DUDX -7111.1 -3473.9 3813.05 PRESSURE: 1929 -4396.28 -64.0746 -98.1939 -64.0746 -4506.59 83.2023 -98.1939 83.2023 -4070.41 GPRESSURE: 1929 -4388.04 -69.7165 -98.9956 -63.5359 -4489.41 79.4449 -98.065 80.9182 -4060.78 ENERGY: 1929 3160.8023 4038.2320 5625.3078 13.0178 -109735.7559 4519.3022 0.0000 0.0000 0.0000 -92379.0939 0.0000 -92379.0939 -92379.0939 0.0000 -4324.4271 -4312.7399 369451.9076 -4324.4271 -4312.7399 LINE MINIMIZER BRACKET: DX 0.000372922 0.000425008 DU -0.653988 0.847566 DUDX -3473.9 -70.8089 3813.05 PRESSURE: 1930 -4396.42 -64.0735 -98.4577 -64.0735 -4506.8 83.4309 -98.4577 83.4309 -4070.86 GPRESSURE: 1930 -4388.23 -69.8444 -99.1004 -63.7085 -4489.46 79.5907 -98.238 81.0581 -4061.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 3160.8411 4038.4904 5625.2943 13.0192 -109736.0593 4519.3600 0.0000 0.0000 0.0000 -92379.0545 0.0000 -92379.0545 -92379.0545 0.0000 -4324.6944 -4313.0191 369451.9076 -4324.6944 -4313.0191 LINE MINIMIZER BRACKET: DX 0.000372922 4.25008e-05 DU -0.653988 0.0393896 DUDX -3473.9 -70.8089 317.139 PRESSURE: 1931 -4396.29 -64.0755 -98.2187 -64.0755 -4506.62 83.2271 -98.2187 83.2271 -4070.46 GPRESSURE: 1931 -4388.06 -69.7306 -99.0052 -63.5543 -4489.42 79.4615 -98.081 80.9347 -4060.84 ENERGY: 1931 3160.8056 4038.2576 5625.3064 13.0179 -109735.7910 4519.3080 0.0000 0.0000 0.0000 -92379.0954 0.0000 -92379.0954 -92379.0954 0.0000 -4324.4585 -4312.7726 369451.9076 -4324.4585 -4312.7726 LINE MINIMIZER BRACKET: DX 4.25008e-06 3.82508e-05 DU -0.00154243 0.0409321 DUDX -70.8089 -32.0185 317.139 PRESSURE: 1932 -4396.29 -64.0787 -98.2432 -64.0787 -4506.65 83.2468 -98.2432 83.2468 -4070.51 GPRESSURE: 1932 -4388.06 -69.7461 -99.0152 -63.5732 -4489.43 79.4737 -98.0968 80.9466 -4060.9 ENERGY: 1932 3160.8087 4038.2808 5625.3052 13.0180 -109735.8192 4519.3132 0.0000 0.0000 0.0000 -92379.0933 0.0000 -92379.0933 -92379.0933 0.0000 -4324.4832 -4312.7988 369451.9076 -4324.4832 -4312.7988 LINE MINIMIZER BRACKET: DX 4.25008e-06 3.82508e-06 DU -0.00154243 0.00210936 DUDX -70.8089 -32.0185 2.88087 LINE MINIMIZER REDUCING GRADIENT FROM 11046.9 TO 11.0469 PRESSURE: 1933 -4394.15 -63.1384 -99.1973 -63.1384 -4502.72 80.8605 -99.1973 80.8605 -4065.5 GPRESSURE: 1933 -4391.17 -68.8999 -99.2427 -63.5479 -4491.02 76.7979 -98.6844 79.1165 -4061.88 ENERGY: 1933 3157.5436 4039.8182 5625.1450 13.0428 -109737.4385 4519.3075 0.0000 0.0000 0.0000 -92382.5815 0.0000 -92382.5815 -92382.5815 0.0000 -4320.7905 -4314.6895 369451.9076 -4320.7905 -4314.6895 PRESSURE: 1934 -4392.91 -62.2153 -100.156 -62.2153 -4499.64 78.4544 -100.156 78.4544 -4061.33 GPRESSURE: 1934 -4394.53 -68.0613 -99.4784 -63.5257 -4492.76 74.1105 -99.2784 77.2689 -4063.07 ENERGY: 1934 3155.2426 4041.7082 5625.0000 13.0773 -109739.2018 4519.3563 0.0000 0.0000 0.0000 -92384.8174 0.0000 -92384.8174 -92384.8174 0.0000 -4317.9600 -4316.7877 369451.9076 -4317.9600 -4316.7877 PRESSURE: 1935 -4392.46 -60.3721 -101.987 -60.3721 -4495.8 73.5861 -101.987 73.5861 -4055.26 GPRESSURE: 1935 -4401.33 -66.361 -99.8755 -63.4489 -4496.48 68.6873 -100.392 73.5441 -4065.84 ENERGY: 1935 3153.5348 4046.5452 5624.7565 13.1754 -109742.8021 4519.6212 0.0000 0.0000 0.0000 -92385.1691 0.0000 -92385.1691 -92385.1691 0.0000 -4314.5073 -4321.2174 369451.9076 -4314.5073 -4321.2174 PRESSURE: 1936 -4399.88 -56.94 -105.599 -56.94 -4496.96 63.4521 -105.599 63.4521 -4051.65 GPRESSURE: 1936 -4415.43 -63.1301 -100.624 -63.4045 -4504.43 57.512 -102.608 65.7752 -4072.38 ENERGY: 1936 3161.7258 4060.4436 5624.4560 13.4875 -109750.0575 4520.8497 0.0000 0.0000 0.0000 -92369.0949 0.0000 -92369.0949 -92369.0949 0.0000 -4316.1623 -4330.7484 369451.9076 -4316.1623 -4330.7484 LINE MINIMIZER BRACKET: DX 0.00077009 0.00154018 DU -0.351679 16.0742 DUDX -3910.78 3239.71 17614.5 PRESSURE: 1937 -4392.27 -61.1453 -101.187 -61.1453 -4496.98 75.7894 -101.187 75.7894 -4057.52 GPRESSURE: 1937 -4398.29 -67.0748 -99.7026 -63.4508 -4494.68 71.1333 -99.9026 75.2407 -4064.54 ENERGY: 1937 3153.8080 4044.2520 5624.8556 13.1276 -109741.1460 4519.4773 0.0000 0.0000 0.0000 -92385.6254 0.0000 -92385.6254 -92385.6254 0.0000 -4315.5889 -4319.1701 369451.9076 -4315.5889 -4319.1701 LINE MINIMIZER BRACKET: DX 0.000432615 0.000337474 DU -0.808049 0.456369 DUDX -3910.78 104.239 3239.71 PRESSURE: 1938 -4392.29 -61.2468 -101.083 -61.2468 -4497.18 76.0842 -101.083 76.0842 -4057.88 GPRESSURE: 1938 -4397.91 -67.1683 -99.6792 -63.454 -4494.47 71.4604 -99.8386 75.472 -4064.41 ENERGY: 1938 3153.8966 4043.9776 5624.8692 13.1220 -109740.9529 4519.4620 0.0000 0.0000 0.0000 -92385.6254 0.0000 -92385.6254 -92385.6254 0.0000 -4315.7870 -4318.9314 369451.9076 -4315.7870 -4318.9314 LINE MINIMIZER BRACKET: DX 4.32615e-05 0.000337474 DU -3.25184e-05 0.456369 DUDX -297.539 104.239 3239.71 LINE MINIMIZER REDUCING GRADIENT FROM 9898.3 TO 9.8983 PRESSURE: 1939 -4395.29 -67.0029 -97.5305 -67.0029 -4496.89 74.3432 -97.5305 74.3432 -4053.01 GPRESSURE: 1939 -4400.51 -69.9112 -94.2881 -68.5143 -4498.04 71.9447 -95.8759 75.3729 -4063.3 ENERGY: 1939 3154.6556 4044.2650 5624.6963 13.1594 -109748.1863 4519.9142 0.0000 0.0000 0.0000 -92391.4958 0.0000 -92391.4958 -92391.4958 0.0000 -4315.0631 -4320.6162 369451.9076 -4315.0631 -4320.6162 PRESSURE: 1940 -4400.81 -72.7749 -94.0026 -72.7749 -4498.8 72.6279 -94.0026 72.6279 -4050.6 GPRESSURE: 1940 -4403.3 -72.6944 -88.876 -73.5899 -4501.44 72.505 -91.8964 75.329 -4062.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 3158.4721 4045.8112 5624.5811 13.2147 -109755.3872 4520.5501 0.0000 0.0000 0.0000 -92392.7579 0.0000 -92392.7579 -92392.7579 0.0000 -4316.7368 -4322.3944 369451.9076 -4316.7368 -4322.3944 PRESSURE: 1941 -4419.36 -84.3904 -87.0806 -84.3904 -4510.35 68.9059 -87.0806 68.9059 -4053.21 GPRESSURE: 1941 -4409.4 -78.4054 -78.0681 -83.8601 -4508.86 73.4708 -83.9552 75.0666 -4061.48 ENERGY: 1941 3175.2929 4052.6866 5624.5235 13.3792 -109770.0605 4522.4026 0.0000 0.0000 0.0000 -92381.7757 0.0000 -92381.7757 -92381.7757 0.0000 -4327.6421 -4326.5823 369451.9076 -4327.6421 -4326.5823 LINE MINIMIZER BRACKET: DX 0.000808231 0.00161646 DU -1.26214 10.9823 DUDX -4347.37 1214.72 12396.5 PRESSURE: 1942 -4399.4 -71.5396 -94.7623 -71.5396 -4498.18 73.0459 -94.7623 73.0459 -4050.88 GPRESSURE: 1942 -4402.68 -72.1131 -90.0499 -72.5076 -4500.7 72.4212 -92.7577 75.3771 -4062.57 ENERGY: 1942 3157.3758 4045.3653 5624.6014 13.2011 -109753.8019 4520.3950 0.0000 0.0000 0.0000 -92392.8633 0.0000 -92392.8633 -92392.8633 0.0000 -4316.1527 -4321.9851 369451.9076 -4316.1527 -4321.9851 LINE MINIMIZER BRACKET: DX 0.000631419 0.000176812 DU -1.36756 0.105423 DUDX -4347.37 -3.31079 1214.72 LINE MINIMIZER REDUCING GRADIENT FROM 11243.4 TO 11.2434 PRESSURE: 1943 -4396.65 -66.5591 -97.2007 -66.5591 -4500.63 75.925 -97.2007 75.925 -4066.79 GPRESSURE: 1943 -4391.95 -67.3606 -93.3767 -68.9926 -4503.45 74.335 -97.3603 76.4832 -4071.23 ENERGY: 1943 3159.0876 4043.9369 5624.4950 13.1773 -109759.3515 4520.5318 0.0000 0.0000 0.0000 -92398.1229 0.0000 -92398.1229 -92398.1229 0.0000 -4321.3550 -4322.2118 369451.9076 -4321.3550 -4322.2118 PRESSURE: 1944 -4396.74 -61.623 -99.6617 -61.623 -4505.94 78.7576 -99.6617 78.7576 -4085.52 GPRESSURE: 1944 -4381.44 -62.7051 -96.722 -65.582 -4506.42 76.2744 -101.986 77.6196 -4080.23 ENERGY: 1944 3165.0398 4044.1486 5624.4479 13.1742 -109764.9042 4520.8911 0.0000 0.0000 0.0000 -92397.2026 0.0000 -92397.2026 -92397.2026 0.0000 -4329.3998 -4322.6950 369451.9076 -4329.3998 -4322.6950 LINE MINIMIZER BRACKET: DX 0.000732652 0.000732652 DU -5.25957 0.920325 DUDX -11243.4 -2969.47 5325.16 PRESSURE: 1945 -4396.37 -64.8182 -98.0823 -64.8182 -4502.13 76.9234 -98.0823 76.9234 -4072.99 GPRESSURE: 1945 -4388.24 -65.7114 -94.5735 -67.7823 -4504.43 75.0114 -99.0045 76.8812 -4074.3 ENERGY: 1945 3160.6954 4043.8244 5624.4717 13.1738 -109761.2767 4520.6323 0.0000 0.0000 0.0000 -92398.4792 0.0000 -92398.4792 -92398.4792 0.0000 -4323.8317 -4322.3263 369451.9076 -4323.8317 -4322.3263 LINE MINIMIZER BRACKET: DX 0.000257428 0.000475224 DU -0.35624 1.27657 DUDX -2969.47 -57.5709 5325.16 PRESSURE: 1946 -4396.37 -64.5118 -98.2514 -64.5118 -4502.46 77.1224 -98.2514 77.1224 -4074.2 GPRESSURE: 1946 -4387.57 -65.4232 -94.7992 -67.5741 -4504.63 75.1505 -99.3137 76.9687 -4074.9 ENERGY: 1946 3161.0494 4043.8258 5624.4682 13.1735 -109761.6487 4520.6538 0.0000 0.0000 0.0000 -92398.4780 0.0000 -92398.4780 -92398.4780 0.0000 -4324.3445 -4322.3683 369451.9076 -4324.3445 -4322.3683 LINE MINIMIZER BRACKET: DX 0.000257428 4.75224e-05 DU -0.35624 0.0011663 DUDX -2969.47 -57.5709 480.311 PRESSURE: 1947 -4396.37 -64.7097 -98.1442 -64.7097 -4502.25 76.9975 -98.1442 76.9975 -4073.42 GPRESSURE: 1947 -4388.01 -65.6096 -94.6553 -67.7076 -4504.5 75.0647 -99.1158 76.916 -4074.52 ENERGY: 1947 3160.8175 4043.8241 5624.4704 13.1737 -109761.4091 4520.6397 0.0000 0.0000 0.0000 -92398.4837 0.0000 -92398.4837 -92398.4837 0.0000 -4324.0122 -4322.3431 369451.9076 -4324.0122 -4322.3431 LINE MINIMIZER BRACKET: DX 1.66594e-05 3.0863e-05 DU -0.00455768 0.00572398 DUDX -57.5709 130.995 480.311 PRESSURE: 1948 -4396.37 -64.7292 -98.1321 -64.7292 -4502.23 76.9873 -98.1321 76.9873 -4073.35 GPRESSURE: 1948 -4388.05 -65.6281 -94.6402 -67.7217 -4504.49 75.0574 -99.0957 76.9121 -4074.48 ENERGY: 1948 3160.7975 4043.8241 5624.4706 13.1737 -109761.3871 4520.6385 0.0000 0.0000 0.0000 -92398.4826 0.0000 -92398.4826 -92398.4826 0.0000 -4323.9822 -4322.3398 369451.9076 -4323.9822 -4322.3398 LINE MINIMIZER BRACKET: DX 2.69702e-06 3.0863e-05 DU -0.00111898 0.00572398 DUDX 100.488 130.995 480.311 PRESSURE: 1949 -4396.37 -64.7097 -98.1442 -64.7097 -4502.25 76.9975 -98.1442 76.9975 -4073.42 GPRESSURE: 1949 -4388.01 -65.6096 -94.6553 -67.7075 -4504.5 75.0647 -99.1158 76.916 -4074.52 ENERGY: 1949 3160.8175 4043.8241 5624.4704 13.1737 -109761.4091 4520.6397 0.0000 0.0000 0.0000 -92398.4837 0.0000 -92398.4837 -92398.4837 0.0000 -4324.0122 -4322.3431 369451.9076 -4324.0122 -4322.3431 LINE MINIMIZER REDUCING GRADIENT FROM 11271.5 TO 11.2715 PRESSURE: 1950 -4396.31 -66.1891 -96.2495 -66.1891 -4493.88 77.6653 -96.2495 77.6653 -4063.02 GPRESSURE: 1950 -4387.34 -66.5466 -93.664 -69.3469 -4498.01 76.1557 -98.3815 77.4763 -4064.74 TIMING: 1950 CPU: 22.0715, 0.0109453/step Wall: 22.0715, 0.0109453/step, 0.00623273 hours remaining, 3791.773438 MB of memory 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 3160.0093 4041.5505 5624.4070 13.1062 -109761.1471 4520.3037 0.0000 0.0000 0.0000 -92401.7703 0.0000 -92401.7703 -92401.7703 0.0000 -4317.7390 -4316.6947 369451.9076 -4317.7390 -4316.6947 PRESSURE: 1951 -4397.1 -67.6604 -94.4344 -67.6604 -4486.51 78.2082 -94.4344 78.2082 -4053.39 GPRESSURE: 1951 -4386.86 -67.4777 -92.7394 -70.9803 -4491.83 77.1385 -97.7135 77.9285 -4055.07 ENERGY: 1951 3160.2476 4039.6580 5624.3578 13.0481 -109761.0361 4520.0251 0.0000 0.0000 0.0000 -92403.6995 0.0000 -92403.6995 -92403.6995 0.0000 -4312.3351 -4311.2571 369451.9076 -4312.3351 -4311.2571 PRESSURE: 1952 -4400.89 -70.6167 -90.7655 -70.6167 -4473.56 79.3222 -90.7655 79.3222 -4036.31 GPRESSURE: 1952 -4386.12 -69.3706 -90.7935 -74.2736 -4479.25 79.1731 -96.2951 78.9092 -4035.98 ENERGY: 1952 3163.8658 4037.0172 5624.3017 12.9600 -109760.7463 4519.6455 0.0000 0.0000 0.0000 -92402.9562 0.0000 -92402.9562 -92402.9562 0.0000 -4303.5837 -4300.4474 369451.9076 -4303.5837 -4300.4474 LINE MINIMIZER BRACKET: DX 0.000360059 0.000720117 DU -1.92921 0.743324 DUDX -7168.93 -3061.8 5171.39 PRESSURE: 1953 -4398.15 -68.7644 -93.0864 -68.7644 -4481.29 78.6019 -93.0864 78.6019 -4046.71 GPRESSURE: 1953 -4386.52 -68.1798 -92.0444 -72.2087 -4487.07 77.8712 -97.215 78.2676 -4047.94 ENERGY: 1953 3161.1099 4038.4919 5624.3302 13.0107 -109760.9121 4519.8551 0.0000 0.0000 0.0000 -92404.1143 0.0000 -92404.1143 -92404.1143 0.0000 -4308.7145 -4307.1769 369451.9076 -4308.7145 -4307.1769 LINE MINIMIZER BRACKET: DX 0.000269277 0.00045084 DU -0.414749 1.15807 DUDX -3061.8 13.2972 5171.39 PRESSURE: 1954 -4398 -68.6472 -93.2305 -68.6472 -4481.78 78.5653 -93.2305 78.5653 -4047.39 GPRESSURE: 1954 -4386.53 -68.1032 -92.1232 -72.0786 -4487.53 77.8005 -97.2756 78.2366 -4048.68 ENERGY: 1954 3160.9973 4038.5989 5624.3326 13.0142 -109760.9207 4519.8706 0.0000 0.0000 0.0000 -92404.1070 0.0000 -92404.1070 -92404.1070 0.0000 -4309.0547 -4307.5805 369451.9076 -4309.0547 -4307.5805 LINE MINIMIZER BRACKET: DX 2.69277e-05 0.00045084 DU -0.00725154 1.15807 DUDX -294.332 13.2972 5171.39 PRESSURE: 1955 -4398.14 -68.752 -93.0956 -68.752 -4481.34 78.5958 -93.0956 78.5958 -4046.78 GPRESSURE: 1955 -4386.53 -68.1713 -92.0469 -72.1947 -4487.12 77.8618 -97.2156 78.2625 -4048.02 ENERGY: 1955 3161.0984 4038.5025 5624.3304 13.0111 -109760.9166 4519.8567 0.0000 0.0000 0.0000 -92404.1176 0.0000 -92404.1176 -92404.1176 0.0000 -4308.7521 -4307.2211 369451.9076 -4308.7521 -4307.2211 LINE MINIMIZER BRACKET: DX 2.42349e-05 2.69277e-06 DU -0.0105346 0.00328308 DUDX -294.332 -17.494 13.2972 PRESSURE: 1956 -4398.14 -68.7535 -93.0945 -68.7535 -4481.33 78.597 -93.0945 78.597 -4046.77 GPRESSURE: 1956 -4386.53 -68.1723 -92.0465 -72.1965 -4487.11 77.8634 -97.2152 78.2634 -4048.01 ENERGY: 1956 3161.0996 4038.5014 5624.3304 13.0110 -109760.9142 4519.8565 0.0000 0.0000 0.0000 -92404.1153 0.0000 -92404.1153 -92404.1153 0.0000 -4308.7463 -4307.2145 369451.9076 -4308.7463 -4307.2145 LINE MINIMIZER BRACKET: DX 2.42349e-05 2.69277e-07 DU -0.0105346 0.00229856 DUDX -294.332 -17.494 -14.4138 PRESSURE: 1957 -4398.14 -68.752 -93.0956 -68.752 -4481.34 78.5958 -93.0956 78.5958 -4046.78 GPRESSURE: 1957 -4386.53 -68.1713 -92.0469 -72.1947 -4487.12 77.8618 -97.2156 78.2625 -4048.02 ENERGY: 1957 3161.0984 4038.5025 5624.3304 13.0111 -109760.9166 4519.8567 0.0000 0.0000 0.0000 -92404.1176 0.0000 -92404.1176 -92404.1176 0.0000 -4308.7521 -4307.2211 369451.9076 -4308.7521 -4307.2211 LINE MINIMIZER REDUCING GRADIENT FROM 10207.1 TO 10.2071 PRESSURE: 1958 -4395.3 -68.7503 -93.8701 -68.7503 -4482.42 77.4165 -93.8701 77.4165 -4045.1 GPRESSURE: 1958 -4387.51 -67.0206 -92.7155 -71.6547 -4491.14 78.0723 -98.2053 77.9386 -4048.43 ENERGY: 1958 3160.0513 4035.7109 5624.2287 12.9801 -109760.2439 4519.8651 0.0000 0.0000 0.0000 -92407.4078 0.0000 -92407.4078 -92407.4078 0.0000 -4307.6054 -4309.0235 369451.9076 -4307.6054 -4309.0235 PRESSURE: 1959 -4393.09 -68.8374 -94.6601 -68.8374 -4484.1 76.2369 -94.6601 76.2369 -4044.06 GPRESSURE: 1959 -4388.52 -65.9694 -93.3913 -71.2163 -4495.18 78.3205 -99.2042 77.6589 -4048.89 ENERGY: 1959 3159.7586 4033.1911 5624.1376 12.9546 -109759.5903 4519.9249 0.0000 0.0000 0.0000 -92409.6236 0.0000 -92409.6236 -92409.6236 0.0000 -4307.0829 -4310.8641 369451.9076 -4307.0829 -4310.8641 PRESSURE: 1960 -4390.51 -68.9329 -96.4163 -68.9329 -4489.35 73.6264 -96.4163 73.6264 -4043.91 GPRESSURE: 1960 -4390.62 -63.808 -94.9076 -70.2862 -4503.39 78.6837 -101.351 76.9641 -4050.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 3161.4367 4028.9673 5623.9869 12.9202 -109758.3552 4520.2029 0.0000 0.0000 0.0000 -92410.8413 0.0000 -92410.8413 -92410.8413 0.0000 -4307.9215 -4314.6721 369451.9076 -4307.9215 -4314.6721 PRESSURE: 1961 -4393.08 -69.0555 -99.9807 -69.0555 -4507.61 67.7722 -99.9807 67.7722 -4051.23 GPRESSURE: 1961 -4395.55 -59.5069 -97.8959 -68.4339 -4520.53 79.2283 -105.603 75.4202 -4052.85 ENERGY: 1961 3173.8661 4023.7877 5623.8128 12.9173 -109756.3698 4521.4272 0.0000 0.0000 0.0000 -92400.5585 0.0000 -92400.5585 -92400.5585 0.0000 -4317.3081 -4322.9747 369451.9076 -4317.3081 -4322.9747 LINE MINIMIZER BRACKET: DX 0.000749215 0.00149843 DU -1.21768 10.2828 DUDX -4514.16 1192.82 12681.4 PRESSURE: 1962 -4390.85 -68.9099 -96.0443 -68.9099 -4488.06 74.1927 -96.0443 74.1927 -4043.75 GPRESSURE: 1962 -4390.17 -64.2577 -94.5877 -70.4775 -4501.67 78.6073 -100.901 77.1119 -4049.78 ENERGY: 1962 3160.8297 4029.7704 5624.0152 12.9256 -109758.6295 4520.1261 0.0000 0.0000 0.0000 -92410.9625 0.0000 -92410.9625 -92410.9625 0.0000 -4307.5567 -4313.8742 369451.9076 -4307.5567 -4313.8742 LINE MINIMIZER BRACKET: DX 0.000590654 0.000158561 DU -1.33889 0.121219 DUDX -4514.16 -16.684 1192.82 PRESSURE: 1963 -4390.82 -68.9097 -96.0831 -68.9097 -4488.18 74.1365 -96.0831 74.1365 -4043.76 GPRESSURE: 1963 -4390.22 -64.2103 -94.6215 -70.456 -4501.84 78.6152 -100.948 77.0974 -4049.81 ENERGY: 1963 3160.8843 4029.6879 5624.0123 12.9250 -109758.6029 4520.1333 0.0000 0.0000 0.0000 -92410.9600 0.0000 -92410.9600 -92410.9600 0.0000 -4307.5892 -4313.9549 369451.9076 -4307.5892 -4313.9549 LINE MINIMIZER BRACKET: DX 0.000590654 1.58561e-05 DU -1.33889 0.00244375 DUDX -4514.16 -16.684 104.155 PRESSURE: 1964 -4390.85 -68.9116 -96.0498 -68.9116 -4488.08 74.1869 -96.0498 74.1869 -4043.76 GPRESSURE: 1964 -4390.18 -64.2548 -94.5927 -70.4771 -4501.69 78.6081 -100.907 77.1102 -4049.79 ENERGY: 1964 3160.8351 4029.7621 5624.0149 12.9256 -109758.6297 4520.1268 0.0000 0.0000 0.0000 -92410.9652 0.0000 -92410.9652 -92410.9652 0.0000 -4307.5629 -4313.8853 369451.9076 -4307.5629 -4313.8853 LINE MINIMIZER BRACKET: DX 1.58561e-06 1.42705e-05 DU -0.00268022 0.00512397 DUDX -16.684 -4.61032 104.155 LINE MINIMIZER REDUCING GRADIENT FROM 10989.3 TO 10.9893 PRESSURE: 1965 -4404.05 -69.7343 -94.0196 -69.7343 -4497.71 74.9207 -94.0196 74.9207 -4065.51 GPRESSURE: 1965 -4395.79 -65.2262 -92.0741 -71.3487 -4502.76 76.9285 -96.9387 75.4086 -4060.07 ENERGY: 1965 3163.2476 4026.4686 5623.7880 12.9213 -109763.0642 4520.2383 0.0000 0.0000 0.0000 -92416.4005 0.0000 -92416.4005 -92416.4005 0.0000 -4322.4226 -4319.5410 369451.9076 -4322.4226 -4319.5410 PRESSURE: 1966 -4419.88 -70.415 -91.9597 -70.415 -4509.91 75.588 -91.9597 75.588 -4090.01 GPRESSURE: 1966 -4401.61 -66.0637 -89.54 -72.0711 -4503.98 75.2696 -92.9515 73.7371 -4070.72 ENERGY: 1966 3169.1593 4024.2608 5623.6071 12.9372 -109767.5748 4520.5857 0.0000 0.0000 0.0000 -92417.0248 0.0000 -92417.0248 -92417.0248 0.0000 -4339.9358 -4325.4366 369451.9076 -4339.9358 -4325.4366 PRESSURE: 1967 -4459.78 -71.8546 -87.4631 -71.8546 -4542.61 76.2908 -87.4631 76.2908 -4147.46 GPRESSURE: 1967 -4414.21 -67.8404 -84.1923 -73.5891 -4507.44 71.6245 -84.6558 70.1005 -4093.21 ENERGY: 1967 3191.5242 4023.1060 5623.3833 13.0303 -109777.2072 4522.0373 0.0000 0.0000 0.0000 -92404.1261 0.0000 -92404.1261 -92404.1261 0.0000 -4383.2823 -4338.2850 369451.9076 -4383.2823 -4338.2850 LINE MINIMIZER BRACKET: DX 0.000708266 0.00141653 DU -0.624316 12.8986 DUDX -4276.47 2461.76 16054.9 PRESSURE: 1968 -4413.78 -70.158 -92.7549 -70.158 -4505.19 75.3538 -92.7549 75.3538 -4080.7 GPRESSURE: 1968 -4399.49 -65.7485 -90.5059 -71.7992 -4503.58 75.881 -94.454 74.3516 -4066.79 ENERGY: 1968 3166.5753 4024.9473 5623.6683 12.9290 -109765.9498 4520.4296 0.0000 0.0000 0.0000 -92417.4003 0.0000 -92417.4003 -92417.4003 0.0000 -4333.2265 -4323.2862 369451.9076 -4333.2265 -4323.2862 LINE MINIMIZER BRACKET: DX 0.000447503 0.000260763 DU -0.99982 0.375504 DUDX -4276.47 -22.4898 2461.76 PRESSURE: 1969 -4414.38 -70.1896 -92.6832 -70.1896 -4505.61 75.3653 -92.6832 75.3653 -4081.62 GPRESSURE: 1969 -4399.7 -65.7853 -90.4169 -71.8322 -4503.58 75.8071 -94.3121 74.278 -4067.19 ENERGY: 1969 3166.8123 4024.8721 5623.6619 12.9297 -109766.1015 4520.4437 0.0000 0.0000 0.0000 -92417.3819 0.0000 -92417.3819 -92417.3819 0.0000 -4333.8705 -4323.4883 369451.9076 -4333.8705 -4323.4883 LINE MINIMIZER BRACKET: DX 0.000447503 2.60763e-05 DU -0.99982 0.0184352 DUDX -4276.47 -22.4898 225.815 PRESSURE: 1970 -4413.85 -70.1575 -92.7413 -70.1575 -4505.24 75.3492 -92.7413 75.3492 -4080.8 GPRESSURE: 1970 -4399.51 -65.7483 -90.4901 -71.7989 -4503.59 75.8679 -94.4332 74.3393 -4066.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 3166.5988 4024.9397 5623.6677 12.9291 -109765.9686 4520.4310 0.0000 0.0000 0.0000 -92417.4024 0.0000 -92417.4024 -92417.4024 0.0000 -4333.2946 -4323.3101 369451.9076 -4333.2946 -4323.3101 LINE MINIMIZER BRACKET: DX 2.60763e-06 2.34687e-05 DU -0.00209359 0.0205288 DUDX -22.4898 2.30785 225.815 LINE MINIMIZER REDUCING GRADIENT FROM 13023.7 TO 13.0237 PRESSURE: 1971 -4430.05 -66.6611 -95.8089 -66.6611 -4522 77.9259 -95.8089 77.9259 -4082.8 GPRESSURE: 1971 -4400.62 -64.3767 -93.4022 -70.2076 -4504.89 75.9809 -96.1369 74.1262 -4060.47 ENERGY: 1971 3169.0972 4024.2089 5623.4940 12.9489 -109772.4787 4519.6890 0.0000 0.0000 0.0000 -92423.0407 0.0000 -92423.0407 -92423.0407 0.0000 -4344.9488 -4321.9954 369451.9076 -4344.9488 -4321.9954 PRESSURE: 1972 -4449.59 -63.1609 -98.8822 -63.1609 -4542.03 80.3029 -98.8822 80.3029 -4088.07 GPRESSURE: 1972 -4402.22 -63.0206 -96.2907 -68.6112 -4506.5 76.0265 -97.8101 73.8497 -4054.52 ENERGY: 1972 3175.5634 4024.7796 5623.3741 13.0008 -109779.2518 4519.2258 0.0000 0.0000 0.0000 -92423.3082 0.0000 -92423.3082 -92423.3082 0.0000 -4359.8978 -4321.0793 369451.9076 -4359.8978 -4321.0793 PRESSURE: 1973 -4497.88 -55.9429 -105.152 -55.9429 -4591.41 84.6156 -105.152 84.6156 -4108.15 GPRESSURE: 1973 -4406.01 -60.1363 -102.107 -65.1927 -4510.11 76.1152 -101.21 73.2795 -4043.52 ENERGY: 1973 3200.5069 4029.8207 5623.2947 13.2014 -109793.1299 4519.2082 0.0000 0.0000 0.0000 -92407.0980 0.0000 -92407.0980 -92407.0980 0.0000 -4399.1442 -4319.8794 369451.9076 -4399.1442 -4319.8794 LINE MINIMIZER BRACKET: DX 0.000643804 0.00128761 DU -0.267468 16.2102 DUDX -4529.49 4017.62 21341.2 PRESSURE: 1974 -4440.36 -64.7876 -97.4914 -64.7876 -4532.49 79.3262 -97.4914 79.3262 -4085.32 GPRESSURE: 1974 -4401.49 -63.6767 -94.9862 -69.3784 -4505.68 76.0904 -97.0561 74.0597 -4057.21 ENERGY: 1974 3172.1403 4024.3598 5623.4218 12.9733 -109776.1576 4519.4001 0.0000 0.0000 0.0000 -92423.8624 0.0000 -92423.8624 -92423.8624 0.0000 -4352.7243 -4321.4569 369451.9076 -4352.7243 -4321.4569 LINE MINIMIZER BRACKET: DX 0.00035207 0.000291735 DU -0.82163 0.554163 DUDX -4529.49 137.116 4017.62 PRESSURE: 1975 -4439.25 -64.9666 -97.3346 -64.9666 -4531.38 79.1827 -97.3346 79.1827 -4085 GPRESSURE: 1975 -4401.36 -63.7363 -94.8384 -69.4522 -4505.58 76.0736 -96.9763 74.06 -4057.51 ENERGY: 1975 3171.7825 4024.3272 5623.4283 12.9704 -109775.7620 4519.4251 0.0000 0.0000 0.0000 -92423.8285 0.0000 -92423.8285 -92423.8285 0.0000 -4351.8772 -4321.4796 369451.9076 -4351.8772 -4321.4796 LINE MINIMIZER BRACKET: DX 3.5207e-05 0.000291735 DU -0.0338193 0.554163 DUDX -330.45 137.116 4017.62 PRESSURE: 1976 -4440.26 -64.8048 -97.4751 -64.8048 -4532.39 79.3124 -97.4751 79.3124 -4085.29 GPRESSURE: 1976 -4401.48 -63.6817 -94.971 -69.385 -4505.68 76.0898 -97.0478 74.0597 -4057.24 ENERGY: 1976 3172.1040 4024.3564 5623.4224 12.9730 -109776.1223 4519.4025 0.0000 0.0000 0.0000 -92423.8640 0.0000 -92423.8640 -92423.8640 0.0000 -4352.6437 -4321.4638 369451.9076 -4352.6437 -4321.4638 LINE MINIMIZER BRACKET: DX 3.16863e-05 3.5207e-06 DU -0.0354663 0.00164704 DUDX -330.45 90.3652 137.116 PRESSURE: 1977 -4440.15 -64.8217 -97.4556 -64.8217 -4532.28 79.3009 -97.4556 79.3009 -4085.25 GPRESSURE: 1977 -4401.46 -63.6878 -94.9525 -69.3923 -4505.66 76.0895 -97.0349 74.0608 -4057.26 ENERGY: 1977 3172.0714 4024.3533 5623.4230 12.9727 -109776.0820 4519.4048 0.0000 0.0000 0.0000 -92423.8568 0.0000 -92423.8568 -92423.8568 0.0000 -4352.5622 -4321.4608 369451.9076 -4352.5622 -4321.4608 LINE MINIMIZER BRACKET: DX 3.16863e-06 3.5207e-06 DU -0.00715534 0.00164704 DUDX 48.3047 90.3652 137.116 PRESSURE: 1978 -4440.26 -64.8048 -97.4751 -64.8048 -4532.39 79.3124 -97.4751 79.3124 -4085.29 GPRESSURE: 1978 -4401.48 -63.6817 -94.971 -69.385 -4505.68 76.0898 -97.0478 74.0597 -4057.24 ENERGY: 1978 3172.1040 4024.3564 5623.4224 12.9730 -109776.1223 4519.4025 0.0000 0.0000 0.0000 -92423.8640 0.0000 -92423.8640 -92423.8640 0.0000 -4352.6437 -4321.4638 369451.9076 -4352.6437 -4321.4638 LINE MINIMIZER REDUCING GRADIENT FROM 10131.7 TO 10.1317 PRESSURE: 1979 -4436.21 -63.864 -96.8925 -63.864 -4531.24 76.408 -96.8925 76.408 -4089.37 GPRESSURE: 1979 -4403.74 -64.3048 -93.6951 -69.3937 -4505.28 74.3243 -96.4741 72.6806 -4066.37 ENERGY: 1979 3167.4749 4025.9831 5623.2387 13.0605 -109778.0808 4519.4216 0.0000 0.0000 0.0000 -92428.9021 0.0000 -92428.9021 -92428.9021 0.0000 -4352.2729 -4325.1301 369451.9076 -4352.2729 -4325.1301 PRESSURE: 1980 -4434.43 -62.902 -96.3656 -62.902 -4532.68 73.4409 -96.3656 73.4409 -4096.16 GPRESSURE: 1980 -4406.02 -64.9392 -92.4526 -69.4014 -4505.1 72.6225 -95.9408 71.3501 -4075.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 3166.1213 4028.7989 5623.0977 13.1688 -109780.1478 4519.6575 0.0000 0.0000 0.0000 -92429.3037 0.0000 -92429.3037 -92429.3037 0.0000 -4354.4200 -4329.0044 369451.9076 -4354.4200 -4329.0044 PRESSURE: 1981 -4438.09 -60.811 -95.3815 -60.811 -4543.19 67.003 -95.3815 67.003 -4117.29 GPRESSURE: 1981 -4411.1 -66.1293 -89.9965 -69.2632 -4505.24 69.1166 -94.8721 68.5737 -4095.55 ENERGY: 1981 3173.2820 4037.9925 5622.9434 13.4475 -109784.5761 4520.8352 0.0000 0.0000 0.0000 -92416.0756 0.0000 -92416.0756 -92416.0756 0.0000 -4366.1902 -4337.3008 369451.9076 -4366.1902 -4337.3008 LINE MINIMIZER BRACKET: DX 0.000719591 0.00143918 DU -0.401602 13.2281 DUDX -3721.09 2712.93 15689.6 PRESSURE: 1982 -4434.83 -63.3122 -96.6152 -63.3122 -4531.74 74.7031 -96.6152 74.7031 -4093.04 GPRESSURE: 1982 -4405.01 -64.6835 -92.9991 -69.4054 -4505.12 73.341 -96.1912 71.9214 -4071.92 ENERGY: 1982 3166.2847 4027.4870 5623.1510 13.1213 -109779.2581 4519.5325 0.0000 0.0000 0.0000 -92429.6817 0.0000 -92429.6817 -92429.6817 0.0000 -4353.2046 -4327.3516 369451.9076 -4353.2046 -4327.3516 LINE MINIMIZER BRACKET: DX 0.000421183 0.000298408 DU -0.779622 0.37802 DUDX -3721.09 41.5666 2712.93 PRESSURE: 1983 -4434.91 -63.3796 -96.639 -63.3796 -4531.65 74.8848 -96.639 74.8848 -4092.62 GPRESSURE: 1983 -4404.86 -64.6595 -93.0655 -69.4171 -4505.14 73.4485 -96.2159 72.0079 -4071.34 ENERGY: 1983 3166.3532 4027.3183 5623.1591 13.1149 -109779.1266 4519.5180 0.0000 0.0000 0.0000 -92429.6631 0.0000 -92429.6631 -92429.6631 0.0000 -4353.0600 -4327.1134 369451.9076 -4353.0600 -4327.1134 LINE MINIMIZER BRACKET: DX 4.21183e-05 0.000298408 DU -0.0185354 0.37802 DUDX -335.079 41.5666 2712.93 PRESSURE: 1984 -4434.84 -63.318 -96.6168 -63.318 -4531.73 74.7188 -96.6168 74.7188 -4093 GPRESSURE: 1984 -4404.99 -64.6799 -93.0048 -69.4057 -4505.12 73.3493 -96.1928 71.9275 -4071.86 ENERGY: 1984 3166.2910 4027.4699 5623.1518 13.1207 -109779.2440 4519.5310 0.0000 0.0000 0.0000 -92429.6796 0.0000 -92429.6796 -92429.6796 0.0000 -4353.1888 -4327.3267 369451.9076 -4353.1888 -4327.3267 LINE MINIMIZER BRACKET: DX 4.21183e-06 0.000298408 DU -0.00206319 0.37802 DUDX 3.89613 41.5666 2712.93 PRESSURE: 1985 -4434.83 -63.3122 -96.6152 -63.3122 -4531.74 74.7031 -96.6152 74.7031 -4093.04 GPRESSURE: 1985 -4405.01 -64.6835 -92.9991 -69.4054 -4505.12 73.341 -96.1912 71.9214 -4071.92 ENERGY: 1985 3166.2847 4027.4870 5623.1510 13.1213 -109779.2581 4519.5325 0.0000 0.0000 0.0000 -92429.6817 0.0000 -92429.6817 -92429.6817 0.0000 -4353.2046 -4327.3516 369451.9076 -4353.2046 -4327.3516 LINE MINIMIZER REDUCING GRADIENT FROM 9465.13 TO 9.46513 PRESSURE: 1986 -4416.65 -70.2674 -96.3816 -70.2674 -4521.44 74.179 -96.3816 74.179 -4083.47 GPRESSURE: 1986 -4403.6 -70.1152 -91.6415 -72.7787 -4506.98 71.6557 -93.676 71.6348 -4074.93 ENERGY: 1986 3161.5571 4030.5885 5622.9484 13.1515 -109782.0703 4519.1277 0.0000 0.0000 0.0000 -92434.6970 0.0000 -92434.6970 -92434.6970 0.0000 -4340.5233 -4328.5034 369451.9076 -4340.5233 -4328.5034 PRESSURE: 1987 -4400.53 -77.2556 -96.2147 -77.2556 -4513.5 73.4734 -96.2147 73.4734 -4076.02 GPRESSURE: 1987 -4402.2 -75.5942 -90.3108 -76.1694 -4509.1 69.8859 -91.1887 71.275 -4078.02 ENERGY: 1987 3159.5116 4034.7878 5622.7920 13.2102 -109784.9284 4518.9271 0.0000 0.0000 0.0000 -92435.6996 0.0000 -92435.6996 -92435.6996 0.0000 -4330.0212 -4329.7713 369451.9076 -4330.0212 -4329.7713 PRESSURE: 1988 -4375.19 -91.0555 -95.8186 -91.0555 -4504.55 71.3823 -95.8186 71.3823 -4067.91 GPRESSURE: 1988 -4400.15 -86.4231 -87.4759 -82.7467 -4513.99 66.0114 -86.0196 70.1998 -4084.81 ENERGY: 1988 3163.4751 4046.4908 5622.6159 13.4133 -109791.1404 4519.1909 0.0000 0.0000 0.0000 -92425.9545 0.0000 -92425.9545 -92425.9545 0.0000 -4315.8845 -4332.9855 369451.9076 -4315.8845 -4332.9855 LINE MINIMIZER BRACKET: DX 0.000728933 0.00145787 DU -1.00263 9.74517 DUDX -4075.54 1330.18 12229.9 PRESSURE: 1989 -4404.29 -75.5376 -96.2931 -75.5376 -4515.14 73.6628 -96.2931 73.6628 -4077.61 GPRESSURE: 1989 -4402.53 -74.245 -90.6812 -75.3387 -4508.46 70.3241 -91.84 71.37 -4077.2 ENERGY: 1989 3159.7659 4033.6536 5622.8262 13.1931 -109784.1703 4518.9568 0.0000 0.0000 0.0000 -92435.7746 0.0000 -92435.7746 -92435.7746 0.0000 -4332.3478 -4329.3968 369451.9076 -4332.3478 -4329.3968 LINE MINIMIZER BRACKET: DX 0.000549751 0.000179182 DU -1.07763 0.074996 DUDX -4075.54 -0.704477 1330.18 LINE MINIMIZER REDUCING GRADIENT FROM 11527 TO 11.527 PRESSURE: 1990 -4402.8 -71.4422 -93.4774 -71.4422 -4513.33 72.7509 -93.4774 72.7509 -4066.32 GPRESSURE: 1990 -4407.27 -71.8036 -90.4911 -70.7908 -4514.13 67.7482 -90.7826 69.2384 -4071.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 3159.0631 4038.5976 5622.6653 13.1618 -109792.9676 4518.5225 0.0000 0.0000 0.0000 -92440.9573 0.0000 -92440.9573 -92440.9573 0.0000 -4327.4816 -4330.8667 369451.9076 -4327.4816 -4330.8667 PRESSURE: 1991 -4404.26 -67.308 -90.6342 -67.308 -4514.27 71.5418 -90.6342 71.5418 -4057.84 GPRESSURE: 1991 -4412.58 -69.3367 -90.2565 -66.2058 -4520.1 65.0102 -89.6605 66.9706 -4065.56 ENERGY: 1991 3161.5632 4044.8026 5622.5532 13.1608 -109802.0920 4518.3437 0.0000 0.0000 0.0000 -92441.6683 0.0000 -92441.6683 -92441.6683 0.0000 -4325.4589 -4332.7449 369451.9076 -4325.4589 -4332.7449 PRESSURE: 1992 -4414.65 -59.0163 -85.0598 -59.0163 -4524.18 68.2977 -85.0598 68.2977 -4048.51 GPRESSURE: 1992 -4423.5 -64.4383 -89.8644 -56.9772 -4532.62 59.162 -87.4344 62.0542 -4054.51 ENERGY: 1992 3176.2445 4060.9830 5622.4722 13.2497 -109820.5867 4518.8322 0.0000 0.0000 0.0000 -92428.8051 0.0000 -92428.8051 -92428.8051 0.0000 -4329.1117 -4336.8751 369451.9076 -4329.1117 -4336.8751 LINE MINIMIZER BRACKET: DX 0.000652055 0.00130411 DU -0.710995 12.8633 DUDX -4436.14 2694.02 17132 PRESSURE: 1993 -4403.47 -68.8129 -91.667 -68.8129 -4513.65 72.0135 -91.667 72.0135 -4060.55 GPRESSURE: 1993 -4410.69 -70.2471 -90.3608 -67.8756 -4517.96 66.0102 -90.084 67.8032 -4067.54 ENERGY: 1993 3160.3053 4042.4497 5622.5876 13.1577 -109798.8410 4518.3769 0.0000 0.0000 0.0000 -92441.9638 0.0000 -92441.9638 -92441.9638 0.0000 -4325.8895 -4332.0660 369451.9076 -4325.8895 -4332.0660 LINE MINIMIZER BRACKET: DX 0.000419965 0.00023209 DU -1.00644 0.295443 DUDX -4436.14 150.895 2694.02 PRESSURE: 1994 -4403.37 -69.0816 -91.8585 -69.0816 -4513.57 72.1148 -91.8585 72.1148 -4061.04 GPRESSURE: 1994 -4410.35 -70.4076 -90.3845 -68.1716 -4517.58 66.2108 -90.166 67.9725 -4067.87 ENERGY: 1994 3160.1212 4042.0409 5622.5944 13.1575 -109798.2449 4518.3866 0.0000 0.0000 0.0000 -92441.9442 0.0000 -92441.9442 -92441.9442 0.0000 -4325.9931 -4331.9355 369451.9076 -4325.9931 -4331.9355 LINE MINIMIZER BRACKET: DX 4.19965e-05 0.00023209 DU -0.0195397 0.295443 DUDX -308.565 150.895 2694.02 PRESSURE: 1995 -4403.46 -68.8423 -91.6932 -68.8423 -4513.64 72.0212 -91.6932 72.0212 -4060.62 GPRESSURE: 1995 -4410.65 -70.2634 -90.366 -67.9088 -4517.92 66.0299 -90.0972 67.8188 -4067.59 ENERGY: 1995 3160.2821 4042.3993 5622.5884 13.1577 -109798.7701 4518.3781 0.0000 0.0000 0.0000 -92441.9646 0.0000 -92441.9646 -92441.9646 0.0000 -4325.9038 -4332.0522 369451.9076 -4325.9038 -4332.0522 LINE MINIMIZER BRACKET: DX 3.68542e-05 5.14235e-06 DU -0.0203117 0.000772002 DUDX -308.565 94.6402 150.895 PRESSURE: 1996 -4403.44 -68.8649 -91.711 -68.8649 -4513.62 72.0291 -91.711 72.0291 -4060.66 GPRESSURE: 1996 -4410.61 -70.2763 -90.369 -67.9336 -4517.88 66.0464 -90.1054 67.8327 -4067.62 ENERGY: 1996 3160.2655 4042.3633 5622.5890 13.1576 -109798.7138 4518.3789 0.0000 0.0000 0.0000 -92441.9595 0.0000 -92441.9595 -92441.9595 0.0000 -4325.9085 -4332.0366 369451.9076 -4325.9085 -4332.0366 LINE MINIMIZER BRACKET: DX 3.68542e-06 5.14235e-06 DU -0.00509208 0.000772002 DUDX 54.3548 94.6402 150.895 PRESSURE: 1997 -4403.46 -68.8423 -91.6932 -68.8423 -4513.64 72.0212 -91.6932 72.0212 -4060.62 GPRESSURE: 1997 -4410.65 -70.2634 -90.366 -67.9088 -4517.92 66.0299 -90.0972 67.8188 -4067.59 ENERGY: 1997 3160.2821 4042.3993 5622.5884 13.1577 -109798.7701 4518.3781 0.0000 0.0000 0.0000 -92441.9646 0.0000 -92441.9646 -92441.9646 0.0000 -4325.9038 -4332.0522 369451.9076 -4325.9038 -4332.0522 LINE MINIMIZER REDUCING GRADIENT FROM 11181.3 TO 11.1813 PRESSURE: 1998 -4405.81 -64.8604 -89.2879 -64.8604 -4511.58 68.8046 -89.2879 68.8046 -4068.25 GPRESSURE: 1998 -4410.25 -68.0134 -89.1205 -64.7153 -4513.29 66.4253 -89.9069 67.7374 -4070.68 ENERGY: 1998 3160.1958 4046.1921 5622.4259 13.1027 -109807.4820 4518.3947 0.0000 0.0000 0.0000 -92447.1709 0.0000 -92447.1709 -92447.1709 0.0000 -4328.5484 -4331.4052 369451.9076 -4328.5484 -4331.4052 PRESSURE: 1999 -4410.6 -60.9461 -87.0452 -60.9461 -4512.09 65.5112 -87.0452 65.5112 -4078.39 GPRESSURE: 1999 -4409.94 -65.8293 -88.0129 -61.5647 -4508.77 66.8415 -89.8307 67.6794 -4073.86 ENERGY: 1999 3163.1475 4051.1895 5622.3051 13.0682 -109816.2581 4518.6737 0.0000 0.0000 0.0000 -92447.8742 0.0000 -92447.8742 -92447.8742 0.0000 -4333.6948 -4330.8538 369451.9076 -4333.6948 -4330.8538 PRESSURE: 2000 -4428.13 -53.168 -82.4806 -53.168 -4520.63 58.7949 -82.4806 58.7949 -4106.63 GPRESSURE: 2000 -4410.24 -61.4668 -85.6729 -55.2068 -4499.85 67.8308 -89.4996 67.7553 -4080.85 TIMING: 2000 CPU: 22.6233, 0.011036/step Wall: 22.6233, 0.011036/step, 0.00613109 hours remaining, 3791.773438 MB of memory 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 3178.2123 4064.8034 5622.1900 13.0608 -109834.3598 4520.1060 0.0000 0.0000 0.0000 -92435.9873 0.0000 -92435.9873 -92435.9873 0.0000 -4351.8001 -4330.3128 369451.9076 -4351.8001 -4330.3128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 LINE MINIMIZER BRACKET: DX 0.000654515 0.00130903 DU -0.703256 11.8869 DUDX -4468.24 2288.42 15984.1 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 0.056 seconds, 3791.773 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -4408.72 -62.2295 -87.7811 -62.2295 -4511.68 66.6466 -87.7811 66.6466 -4074.66 GPRESSURE: 2001 -4410.06 -66.5268 -88.3648 -62.5917 -4510.34 66.704 -89.8331 67.7032 -4072.77 ENERGY: 2001 3161.8017 4049.3539 5622.3415 13.0776 -109813.2850 4518.5480 0.0000 0.0000 0.0000 -92448.1623 0.0000 -92448.1623 -92448.1623 0.0000 -4331.6848 -4331.0548 369451.9076 -4331.6848 -4331.0548 LINE MINIMIZER BRACKET: DX 0.000431819 0.000222696 DU -0.991372 0.288116 DUDX -4468.24 -16.0417 2288.42 PRESSURE: 2002 -4408.91 -62.1002 -87.6928 -62.1002 -4511.7 66.5333 -87.6928 66.5333 -4074.99 GPRESSURE: 2002 -4410.06 -66.4557 -88.3149 -62.4873 -4510.18 66.7178 -89.8182 67.7003 -4072.85 ENERGY: 2002 3161.9204 4049.5312 5622.3376 13.0766 -109813.5779 4518.5591 0.0000 0.0000 0.0000 -92448.1529 0.0000 -92448.1529 -92448.1529 0.0000 -4331.8685 -4331.0294 369451.9076 -4331.8685 -4331.0294 LINE MINIMIZER BRACKET: DX 0.000431819 2.22696e-05 DU -0.991372 0.00932883 DUDX -4468.24 -16.0417 214.037 PRESSURE: 2003 -4408.74 -62.2122 -87.7739 -62.2122 -4511.67 66.633 -87.7739 66.633 -4074.69 GPRESSURE: 2003 -4410.06 -66.5151 -88.3617 -62.577 -4510.31 66.7026 -89.8329 67.7004 -4072.77 ENERGY: 2003 3161.8134 4049.3715 5622.3411 13.0775 -109813.3099 4518.5491 0.0000 0.0000 0.0000 -92448.1572 0.0000 -92448.1572 -92448.1572 0.0000 -4331.6984 -4331.0475 369451.9076 -4331.6984 -4331.0475 LINE MINIMIZER BRACKET: DX 0.000431819 2.22696e-06 DU -0.991372 0.00510834 DUDX -4468.24 -16.0417 6.9478 LINE MINIMIZER REDUCING GRADIENT FROM 10333.2 TO 10.3332 PRESSURE: 2004 -4399.8 -61.7215 -95.4733 -61.7215 -4511.38 63.8469 -95.4733 63.8469 -4062.98 GPRESSURE: 2004 -4407.63 -66.3016 -93.5606 -62.6301 -4515.89 64.184 -95.6611 65.4396 -4067.28 ENERGY: 2004 3159.2565 4048.3208 5622.2108 13.0162 -109814.4357 4518.8161 0.0000 0.0000 0.0000 -92452.8153 0.0000 -92452.8153 -92452.8153 0.0000 -4324.7183 -4330.2628 369451.9076 -4324.7183 -4330.2628 PRESSURE: 2005 -4393.35 -61.1286 -103.068 -61.1286 -4513.51 61.066 -103.068 61.066 -4053.72 GPRESSURE: 2005 -4405.53 -65.9694 -98.648 -62.5452 -4521.63 61.735 -101.374 63.2519 -4061.97 ENERGY: 2005 3160.0539 4048.3442 5622.1232 12.9859 -109815.7032 4519.3462 0.0000 0.0000 0.0000 -92452.8499 0.0000 -92452.8499 -92452.8499 0.0000 -4320.1964 -4329.7096 369451.9076 -4320.1964 -4329.7096 PRESSURE: 2006 -4387.62 -59.9335 -118.099 -59.9335 -4525.08 55.0792 -118.099 55.0792 -4042.79 GPRESSURE: 2006 -4402.04 -65.2342 -108.689 -62.2504 -4533.58 56.6084 -112.609 58.6616 -4052.16 ENERGY: 2006 3171.7284 4051.6098 5622.0768 13.0185 -109818.6952 4521.2744 0.0000 0.0000 0.0000 -92438.9874 0.0000 -92438.9874 -92438.9874 0.0000 -4318.4982 -4329.2582 369451.9076 -4318.4982 -4329.2582 LINE MINIMIZER BRACKET: DX 0.000673773 0.00134755 DU -0.0346079 13.8625 DUDX -3477.08 3404.64 17292 PRESSURE: 2007 -4396.2 -61.4138 -99.3256 -61.4138 -4512.2 62.4523 -99.3256 62.4523 -4058 GPRESSURE: 2007 -4406.5 -66.1297 -96.1372 -62.583 -4518.82 62.9477 -98.5614 64.3395 -4064.58 ENERGY: 2007 3159.2418 4048.1985 5622.1610 12.9970 -109815.0766 4519.0511 0.0000 0.0000 0.0000 -92453.4273 0.0000 -92453.4273 -92453.4273 0.0000 -4322.1335 -4329.9704 369451.9076 -4322.1335 -4329.9704 LINE MINIMIZER BRACKET: DX 0.000341894 0.00033188 DU -0.612011 0.577403 DUDX -3477.08 10.7728 3404.64 PRESSURE: 2008 -4396.55 -61.4345 -98.9348 -61.4345 -4512.1 62.5705 -98.9348 62.5705 -4058.48 GPRESSURE: 2008 -4406.63 -66.1385 -95.8746 -62.5787 -4518.53 63.0485 -98.2668 64.4291 -4064.86 ENERGY: 2008 3159.2044 4048.1983 5622.1655 12.9985 -109815.0216 4519.0244 0.0000 0.0000 0.0000 -92453.4304 0.0000 -92453.4304 -92453.4304 0.0000 -4322.3748 -4330.0084 369451.9076 -4322.3748 -4330.0084 LINE MINIMIZER BRACKET: DX 0.000307704 3.41894e-05 DU -0.615131 0.00311987 DUDX -3477.08 -338.257 10.7728 PRESSURE: 2009 -4396.41 -61.4319 -99.0917 -61.4319 -4512.13 62.5305 -99.0917 62.5305 -4058.28 GPRESSURE: 2009 -4406.58 -66.1408 -95.9811 -62.5859 -4518.64 63.0153 -98.3855 64.4006 -4064.74 ENERGY: 2009 3159.2181 4048.1980 5622.1637 12.9979 -109815.0382 4519.0348 0.0000 0.0000 0.0000 -92453.4257 0.0000 -92453.4257 -92453.4257 0.0000 -4322.2739 -4329.9884 369451.9076 -4322.2739 -4329.9884 LINE MINIMIZER BRACKET: DX 0.000307704 1.34628e-05 DU -0.615131 0.00476749 DUDX -3477.08 -338.257 -200.754 PRESSURE: 2010 -4396.55 -61.4345 -98.9348 -61.4345 -4512.1 62.5705 -98.9348 62.5705 -4058.48 GPRESSURE: 2010 -4406.63 -66.1385 -95.8746 -62.5787 -4518.53 63.0485 -98.2668 64.4291 -4064.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 3159.2044 4048.1983 5622.1655 12.9985 -109815.0215 4519.0244 0.0000 0.0000 0.0000 -92453.4304 0.0000 -92453.4304 -92453.4304 0.0000 -4322.3748 -4330.0085 369451.9076 -4322.3748 -4330.0085 LINE MINIMIZER REDUCING GRADIENT FROM 9671.47 TO 9.67147 PRESSURE: 2011 -4387.85 -63.596 -99.3973 -63.596 -4499.45 63.4979 -99.3973 63.4979 -4049.9 GPRESSURE: 2011 -4406.23 -67.0629 -96.2524 -62.815 -4512.21 62.8317 -97.8181 65.0738 -4061.7 ENERGY: 2011 3156.7120 4043.0619 5622.0145 12.9896 -109811.8923 4518.9180 0.0000 0.0000 0.0000 -92458.1964 0.0000 -92458.1964 -92458.1964 0.0000 -4312.4009 -4326.7145 369451.9076 -4312.4009 -4326.7145 PRESSURE: 2012 -4381.42 -65.6918 -99.8298 -65.6918 -4489.11 64.204 -99.8298 64.204 -4043.65 GPRESSURE: 2012 -4406.13 -67.9011 -96.5847 -62.9502 -4506.19 62.4145 -97.3247 65.5204 -4058.82 ENERGY: 2012 3156.9761 4038.8232 5621.9077 13.0213 -109809.0014 4519.0638 0.0000 0.0000 0.0000 -92459.2092 0.0000 -92459.2092 -92459.2092 0.0000 -4304.7277 -4323.7133 369451.9076 -4304.7277 -4323.7133 PRESSURE: 2013 -4374.86 -69.942 -100.447 -69.942 -4474.75 65.2721 -100.447 65.2721 -4037.6 GPRESSURE: 2013 -4406.32 -69.5821 -96.951 -63.164 -4494.47 61.338 -96.0448 66.1407 -4053.37 ENERGY: 2013 3165.7848 4033.0410 5621.8257 13.2057 -109803.4642 4520.1780 0.0000 0.0000 0.0000 -92449.4290 0.0000 -92449.4290 -92449.4290 0.0000 -4295.7368 -4318.0517 369451.9076 -4295.7368 -4318.0517 LINE MINIMIZER BRACKET: DX 0.000695509 0.00139102 DU -1.01282 9.7802 DUDX -4117.28 1457.3 12704.7 PRESSURE: 2014 -4382.82 -65.1617 -99.7269 -65.1617 -4491.53 64.0675 -99.7269 64.0675 -4044.93 GPRESSURE: 2014 -4406.13 -67.6853 -96.5076 -62.9123 -4507.71 62.5557 -97.4545 65.4461 -4059.44 ENERGY: 2014 3156.6515 4039.7991 5621.9303 13.0096 -109809.6956 4519.0029 0.0000 0.0000 0.0000 -92459.3023 0.0000 -92459.3023 -92459.3023 0.0000 -4306.4250 -4324.4285 369451.9076 -4306.4250 -4324.4285 LINE MINIMIZER BRACKET: DX 0.000521568 0.000173941 DU -1.10588 0.093064 DUDX -4117.28 60.549 1457.3 PRESSURE: 2015 -4383.28 -65.0055 -99.7035 -65.0055 -4492.25 64.0209 -99.7035 64.0209 -4045.39 GPRESSURE: 2015 -4406.14 -67.6226 -96.4908 -62.9034 -4508.15 62.594 -97.501 65.4186 -4059.68 ENERGY: 2015 3156.5878 4040.1026 5621.9376 13.0065 -109809.9151 4518.9878 0.0000 0.0000 0.0000 -92459.2928 0.0000 -92459.2928 -92459.2928 0.0000 -4306.9707 -4324.6552 369451.9076 -4306.9707 -4324.6552 LINE MINIMIZER BRACKET: DX 5.21568e-05 0.000173941 DU -0.00953877 0.093064 DUDX -357.758 60.549 1457.3 PRESSURE: 2016 -4382.87 -65.1514 -99.7237 -65.1514 -4491.61 64.0663 -99.7237 64.0663 -4044.99 GPRESSURE: 2016 -4406.13 -67.6869 -96.5047 -62.9203 -4507.76 62.5655 -97.4601 65.4474 -4059.47 ENERGY: 2016 3156.6427 4039.8365 5621.9312 13.0092 -109809.7221 4519.0009 0.0000 0.0000 0.0000 -92459.3015 0.0000 -92459.3015 -92459.3015 0.0000 -4306.4913 -4324.4561 369451.9076 -4306.4913 -4324.4561 LINE MINIMIZER BRACKET: DX 6.48641e-06 0.000173941 DU -0.000799005 0.093064 DUDX 8.52666 60.549 1457.3 PRESSURE: 2017 -4382.82 -65.1617 -99.7269 -65.1617 -4491.53 64.0675 -99.7269 64.0675 -4044.93 GPRESSURE: 2017 -4406.13 -67.6853 -96.5076 -62.9123 -4507.71 62.5557 -97.4545 65.4461 -4059.44 ENERGY: 2017 3156.6515 4039.7991 5621.9303 13.0096 -109809.6956 4519.0029 0.0000 0.0000 0.0000 -92459.3023 0.0000 -92459.3023 -92459.3023 0.0000 -4306.4250 -4324.4285 369451.9076 -4306.4250 -4324.4285 LINE MINIMIZER REDUCING GRADIENT FROM 10295.7 TO 10.2957 PRESSURE: 2018 -4393.41 -66.5166 -99.4156 -66.5166 -4507.53 62.2421 -99.4156 62.2421 -4065.35 GPRESSURE: 2018 -4406.47 -69.1229 -98.1984 -63.1886 -4510.35 63.2365 -97.5628 65.6408 -4068.55 ENERGY: 2018 3159.6990 4035.2113 5621.8458 13.0833 -109813.2347 4519.0845 0.0000 0.0000 0.0000 -92464.3108 0.0000 -92464.3108 -92464.3108 0.0000 -4322.0981 -4328.4586 369451.9076 -4322.0981 -4328.4586 PRESSURE: 2019 -4406.3 -68.0655 -99.1483 -68.0655 -4525.82 60.4567 -99.1483 60.4567 -4087.9 GPRESSURE: 2019 -4406.93 -70.7393 -99.9566 -63.6324 -4513.04 63.9741 -97.7405 65.8997 -4077.56 ENERGY: 2019 3165.1388 4031.5470 5621.7940 13.1742 -109816.8708 4519.4486 0.0000 0.0000 0.0000 -92465.7682 0.0000 -92465.7682 -92465.7682 0.0000 -4340.0065 -4332.5081 369451.9076 -4340.0065 -4332.5081 PRESSURE: 2020 -4439.12 -71.1344 -98.4652 -71.1344 -4568.9 56.8173 -98.4652 56.8173 -4140.14 GPRESSURE: 2020 -4408.34 -73.907 -103.411 -64.4183 -4518.19 65.4654 -97.993 66.43 -4096.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 3183.2507 4026.9918 5621.7884 13.4074 -109824.6779 4521.1068 0.0000 0.0000 0.0000 -92458.1328 0.0000 -92458.1328 -92458.1328 0.0000 -4382.7190 -4340.8689 369451.9076 -4382.7190 -4340.8689 LINE MINIMIZER BRACKET: DX 0.000651075 0.00130215 DU -1.45738 7.63541 DUDX -4921.96 496.504 11516 PRESSURE: 2021 -4404.93 -67.9132 -99.1565 -67.9132 -4523.92 60.6354 -99.1565 60.6354 -4085.54 GPRESSURE: 2021 -4406.9 -70.5803 -99.7609 -63.5931 -4512.8 63.8991 -97.7036 65.8725 -4076.65 ENERGY: 2021 3164.4869 4031.8718 5621.7977 13.1643 -109816.5171 4519.3990 0.0000 0.0000 0.0000 -92465.7974 0.0000 -92465.7974 -92465.7974 0.0000 -4338.1305 -4332.1174 369451.9076 -4338.1305 -4332.1174 LINE MINIMIZER BRACKET: DX 0.000585968 6.51075e-05 DU -1.48658 0.0291963 DUDX -4921.96 -47.7727 496.504 PRESSURE: 2022 -4405.07 -67.9348 -99.156 -67.9348 -4524.1 60.6222 -99.156 60.6222 -4085.77 GPRESSURE: 2022 -4406.91 -70.603 -99.7802 -63.6031 -4512.81 63.9112 -97.7073 65.8799 -4076.74 ENERGY: 2022 3164.5510 4031.8389 5621.7973 13.1653 -109816.5499 4519.4038 0.0000 0.0000 0.0000 -92465.7936 0.0000 -92465.7936 -92465.7936 0.0000 -4338.3145 -4332.1538 369451.9076 -4338.3145 -4332.1538 LINE MINIMIZER BRACKET: DX 0.000585968 6.51075e-06 DU -1.48658 0.00379903 DUDX -4921.96 -47.7727 6.53694 LINE MINIMIZER REDUCING GRADIENT FROM 10439.5 TO 10.4395 PRESSURE: 2023 -4424.45 -65.9212 -101.459 -65.9212 -4536.12 59.8241 -101.459 59.8241 -4086.17 GPRESSURE: 2023 -4410.51 -71.4365 -101.32 -65.71 -4509.49 62.7839 -97.4285 64.2485 -4065.17 ENERGY: 2023 3169.0025 4027.5528 5621.6728 13.1154 -109821.4837 4519.7191 0.0000 0.0000 0.0000 -92470.4211 0.0000 -92470.4211 -92470.4211 0.0000 -4348.9121 -4328.3878 369451.9076 -4348.9121 -4328.3878 PRESSURE: 2024 -4446.24 -63.8414 -103.725 -63.8414 -4550.63 58.8101 -103.725 58.8101 -4089.2 GPRESSURE: 2024 -4414.31 -72.1883 -102.821 -67.7293 -4506.39 61.4974 -97.0988 62.4826 -4053.98 ENERGY: 2024 3176.2132 4024.4780 5621.5893 13.0840 -109826.6943 4520.3339 0.0000 0.0000 0.0000 -92470.9958 0.0000 -92470.9958 -92470.9958 0.0000 -4362.0193 -4324.8962 369451.9076 -4362.0193 -4324.8962 PRESSURE: 2025 -4496.63 -59.9416 -108.306 -59.9416 -4585.66 56.6415 -108.306 56.6415 -4102.15 GPRESSURE: 2025 -4422.07 -73.8991 -105.856 -71.929 -4499.39 58.9594 -96.4349 59.0489 -4031.8 ENERGY: 2025 3198.9756 4021.9253 5621.5461 13.0757 -109837.1113 4522.5613 0.0000 0.0000 0.0000 -92459.0272 0.0000 -92459.0272 -92459.0272 0.0000 -4394.8111 -4317.7549 369451.9076 -4394.8111 -4317.7549 LINE MINIMIZER BRACKET: DX 0.00064218 0.00128436 DU -0.574762 11.9686 DUDX -3925.15 2626.25 15897.4 PRESSURE: 2026 -4437.85 -64.5602 -102.887 -64.5602 -4544.91 59.1978 -102.887 59.1978 -4087.74 GPRESSURE: 2026 -4412.89 -71.854 -102.267 -66.9218 -4507.51 61.9786 -97.2314 63.1397 -4058.09 ENERGY: 2026 3173.2008 4025.4836 5621.6156 13.0936 -109824.7132 4520.0682 0.0000 0.0000 0.0000 -92471.2514 0.0000 -92471.2514 -92471.2514 0.0000 -4356.8334 -4326.1611 369451.9076 -4356.8334 -4326.1611 LINE MINIMIZER BRACKET: DX 0.000402703 0.000239477 DU -0.830331 0.25557 DUDX -3925.15 177.875 2626.25 PRESSURE: 2027 -4436.49 -64.6896 -102.761 -64.6896 -4543.98 59.2519 -102.761 59.2519 -4087.53 GPRESSURE: 2027 -4412.68 -71.8048 -102.188 -66.794 -4507.69 62.0505 -97.2693 63.2389 -4058.78 ENERGY: 2027 3172.7321 4025.6691 5621.6206 13.0954 -109824.3878 4520.0279 0.0000 0.0000 0.0000 -92471.2428 0.0000 -92471.2428 -92471.2428 0.0000 -4355.9995 -4326.3811 369451.9076 -4355.9995 -4326.3811 LINE MINIMIZER BRACKET: DX 4.02703e-05 0.000239477 DU -0.00864403 0.25557 DUDX -233.229 177.875 2626.25 PRESSURE: 2028 -4437.54 -64.5889 -102.855 -64.5889 -4544.7 59.2158 -102.855 59.2158 -4087.69 GPRESSURE: 2028 -4412.84 -71.8427 -102.246 -66.8923 -4507.55 62.0003 -97.2369 63.1683 -4058.25 ENERGY: 2028 3173.0936 4025.5252 5621.6167 13.0940 -109824.6410 4520.0590 0.0000 0.0000 0.0000 -92471.2525 0.0000 -92471.2525 -92471.2525 0.0000 -4356.6453 -4326.2124 369451.9076 -4356.6453 -4326.2124 LINE MINIMIZER BRACKET: DX 3.11459e-05 9.12436e-06 DU -0.0096916 0.00104757 DUDX -233.229 84.7332 177.875 PRESSURE: 2029 -4437.43 -64.5905 -102.841 -64.5905 -4544.61 59.2149 -102.841 59.2149 -4087.68 GPRESSURE: 2029 -4412.82 -71.829 -102.235 -66.8728 -4507.55 62.001 -97.2368 63.1715 -4058.3 ENERGY: 2029 3173.0546 4025.5405 5621.6171 13.0942 -109824.6111 4520.0556 0.0000 0.0000 0.0000 -92471.2491 0.0000 -92471.2491 -92471.2491 0.0000 -4356.5730 -4326.2274 369451.9076 -4356.5730 -4326.2274 LINE MINIMIZER BRACKET: DX 3.33302e-06 9.12436e-06 DU -0.0033253 0.00104757 DUDX 50.6088 84.7332 177.875 PRESSURE: 2030 -4437.54 -64.5889 -102.855 -64.5889 -4544.7 59.2158 -102.855 59.2158 -4087.69 GPRESSURE: 2030 -4412.84 -71.8426 -102.246 -66.8923 -4507.55 62.0003 -97.2369 63.1683 -4058.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 3173.0936 4025.5252 5621.6167 13.0940 -109824.6410 4520.0590 0.0000 0.0000 0.0000 -92471.2524 0.0000 -92471.2524 -92471.2524 0.0000 -4356.6453 -4326.2124 369451.9076 -4356.6453 -4326.2124 LINE MINIMIZER REDUCING GRADIENT FROM 11115.9 TO 11.1159 PRESSURE: 2031 -4441.8 -60.1594 -104.852 -60.1594 -4544.65 60.5596 -104.852 60.5596 -4095.02 GPRESSURE: 2031 -4413.85 -66.9818 -102.856 -63.8955 -4506.08 61.3797 -97.4274 63.3427 -4062.63 ENERGY: 2031 3171.7274 4023.1832 5621.4684 13.0318 -109825.8503 4520.4213 0.0000 0.0000 0.0000 -92476.0181 0.0000 -92476.0181 -92476.0181 0.0000 -4360.4899 -4327.5234 369451.9076 -4360.4899 -4327.5234 PRESSURE: 2032 -4448.44 -55.6865 -106.782 -55.6865 -4546.8 61.6861 -106.782 61.6861 -4104.73 GPRESSURE: 2032 -4414.89 -62.0451 -103.414 -60.8118 -4504.39 60.5751 -97.5424 63.3522 -4067.04 ENERGY: 2032 3173.1019 4022.0611 5621.3696 13.0128 -109827.0329 4521.1226 0.0000 0.0000 0.0000 -92476.3649 0.0000 -92476.3649 -92476.3649 0.0000 -4366.6560 -4328.7735 369451.9076 -4366.6560 -4328.7735 PRESSURE: 2033 -4469.72 -46.9022 -110.698 -46.9022 -4558.08 63.5227 -110.698 63.5227 -4132 GPRESSURE: 2033 -4417.79 -52.244 -104.578 -54.6843 -4500.72 58.6875 -97.7739 63.1367 -4076.7 ENERGY: 2033 3184.0836 4023.4834 5621.3193 13.1040 -109830.0407 4523.6722 0.0000 0.0000 0.0000 -92464.3783 0.0000 -92464.3783 -92464.3783 0.0000 -4386.6010 -4331.7383 369451.9076 -4386.6010 -4331.7383 LINE MINIMIZER BRACKET: DX 0.000613256 0.00122651 DU -0.346747 11.9866 DUDX -4196.36 2767.32 16901.9 PRESSURE: 2034 -4445.38 -57.5627 -105.948 -57.5627 -4545.63 61.2316 -105.948 61.2316 -4100.4 GPRESSURE: 2034 -4414.44 -64.1189 -103.151 -62.1168 -4505.11 60.9205 -97.4631 63.3538 -4065.2 ENERGY: 2034 3172.1986 4022.3788 5621.4046 13.0154 -109826.5312 4520.7884 0.0000 0.0000 0.0000 -92476.7453 0.0000 -92476.7453 -92476.7453 0.0000 -4363.8012 -4328.2496 369451.9076 -4363.8012 -4328.2496 LINE MINIMIZER BRACKET: DX 0.000358649 0.000254607 DU -0.727207 0.38046 DUDX -4196.36 -130.594 2767.32 PRESSURE: 2035 -4445.67 -57.3786 -106.038 -57.3786 -4545.7 61.2907 -106.038 61.2907 -4100.78 GPRESSURE: 2035 -4414.48 -63.9162 -103.183 -61.9909 -4505.01 60.8988 -97.4778 63.3654 -4065.36 ENERGY: 2035 3172.2677 4022.3375 5621.4007 13.0148 -109826.5647 4520.8191 0.0000 0.0000 0.0000 -92476.7249 0.0000 -92476.7249 -92476.7249 0.0000 -4364.0511 -4328.2850 369451.9076 -4364.0511 -4328.2850 LINE MINIMIZER BRACKET: DX 0.000358649 2.54607e-05 DU -0.727207 0.0204917 DUDX -4196.36 -130.594 158.996 PRESSURE: 2036 -4445.41 -57.5413 -105.956 -57.5413 -4545.65 61.2377 -105.956 61.2377 -4100.44 GPRESSURE: 2036 -4414.45 -64.0957 -103.154 -62.101 -4505.11 60.9185 -97.4639 63.3552 -4065.22 ENERGY: 2036 3172.2053 4022.3745 5621.4042 13.0154 -109826.5407 4520.7915 0.0000 0.0000 0.0000 -92476.7498 0.0000 -92476.7498 -92476.7498 0.0000 -4363.8325 -4328.2596 369451.9076 -4363.8325 -4328.2596 LINE MINIMIZER BRACKET: DX 2.54607e-06 2.29146e-05 DU -0.00446777 0.0249594 DUDX -130.594 -101.615 158.996 PRESSURE: 2037 -4445.43 -57.5262 -105.965 -57.5262 -4545.65 61.2419 -105.965 61.2419 -4100.48 GPRESSURE: 2037 -4414.45 -64.0787 -103.157 -62.0909 -4505.1 60.9155 -97.4655 63.3557 -4065.24 ENERGY: 2037 3172.2114 4022.3708 5621.4039 13.0153 -109826.5427 4520.7942 0.0000 0.0000 0.0000 -92476.7471 0.0000 -92476.7471 -92476.7471 0.0000 -4363.8537 -4328.2618 369451.9076 -4363.8537 -4328.2618 LINE MINIMIZER BRACKET: DX 2.54607e-06 2.29146e-06 DU -0.00446777 0.00266971 DUDX -130.594 -101.615 -75.5663 PRESSURE: 2038 -4445.41 -57.5413 -105.956 -57.5413 -4545.65 61.2377 -105.956 61.2377 -4100.44 GPRESSURE: 2038 -4414.45 -64.0957 -103.154 -62.101 -4505.11 60.9185 -97.4639 63.3552 -4065.22 ENERGY: 2038 3172.2053 4022.3745 5621.4042 13.0154 -109826.5407 4520.7915 0.0000 0.0000 0.0000 -92476.7498 0.0000 -92476.7498 -92476.7498 0.0000 -4363.8325 -4328.2596 369451.9076 -4363.8325 -4328.2596 LINE MINIMIZER REDUCING GRADIENT FROM 8811.35 TO 8.81135 PRESSURE: 2039 -4429.63 -61.2279 -102.615 -61.2279 -4527.81 63.2877 -102.615 63.2877 -4091.21 GPRESSURE: 2039 -4413.24 -66.8705 -103.398 -65.952 -4505.32 59.2297 -98.9198 61.5026 -4070.56 ENERGY: 2039 3166.7825 4023.0067 5621.2212 12.9828 -109825.9214 4520.8639 0.0000 0.0000 0.0000 -92481.0642 0.0000 -92481.0642 -92481.0642 0.0000 -4349.5499 -4329.7052 369451.9076 -4349.5499 -4329.7052 PRESSURE: 2040 -4415.94 -64.8739 -99.3317 -64.8739 -4511.78 65.3193 -99.3317 65.3193 -4084.1 GPRESSURE: 2040 -4412.23 -69.5744 -103.714 -69.7338 -4505.46 57.5658 -100.444 59.6635 -4076.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 3163.7030 4024.5214 5621.0700 12.9760 -109825.4575 4521.1966 0.0000 0.0000 0.0000 -92481.9905 0.0000 -92481.9905 -92481.9905 0.0000 -4337.2760 -4331.2783 369451.9076 -4337.2760 -4331.2783 PRESSURE: 2041 -4394.53 -72.2316 -92.5386 -72.2316 -4485.13 69.1984 -92.5386 69.1984 -4075.64 GPRESSURE: 2041 -4410.51 -74.9629 -104.138 -77.28 -4505.47 54.1407 -103.278 55.9335 -4087.48 ENERGY: 2041 3164.5790 4030.1893 5620.8624 13.0395 -109824.7644 4522.7366 0.0000 0.0000 0.0000 -92473.3576 0.0000 -92473.3576 -92473.3576 0.0000 -4318.4354 -4334.4850 369451.9076 -4318.4354 -4334.4850 LINE MINIMIZER BRACKET: DX 0.000685902 0.0013718 DU -0.926336 8.63295 DUDX -3813.08 1208.36 11365.5 PRESSURE: 2042 -4418.99 -63.9981 -100.115 -63.9981 -4515.38 64.862 -100.115 64.862 -4085.59 GPRESSURE: 2042 -4412.46 -68.9246 -103.644 -68.8297 -4505.41 57.9781 -100.092 60.1159 -4074.81 ENERGY: 2042 3164.2188 4024.0843 5621.1028 12.9753 -109825.5475 4521.0934 0.0000 0.0000 0.0000 -92482.0728 0.0000 -92482.0728 -92482.0728 0.0000 -4339.9880 -4330.8917 369451.9076 -4339.9880 -4330.8917 LINE MINIMIZER BRACKET: DX 0.000523954 0.000161948 DU -1.00864 0.0822991 DUDX -3813.08 19.995 1208.36 PRESSURE: 2043 -4420 -63.7259 -100.34 -63.7259 -4516.55 64.7096 -100.34 64.7096 -4086.09 GPRESSURE: 2043 -4412.53 -68.7244 -103.596 -68.5467 -4505.37 58.1082 -99.9506 60.2571 -4074.37 ENERGY: 2043 3164.4137 4023.9534 5621.1138 12.9754 -109825.5677 4521.0634 0.0000 0.0000 0.0000 -92482.0480 0.0000 -92482.0480 -92482.0480 0.0000 -4340.8779 -4330.7563 369451.9076 -4340.8779 -4330.7563 LINE MINIMIZER BRACKET: DX 5.23954e-05 0.000161948 DU -0.0248205 0.0822991 DUDX -363.941 19.995 1208.36 PRESSURE: 2044 -4419.09 -63.9722 -100.138 -63.9722 -4515.5 64.8404 -100.138 64.8404 -4085.63 GPRESSURE: 2044 -4412.46 -68.9061 -103.64 -68.8026 -4505.4 57.9842 -100.078 60.1241 -4074.76 ENERGY: 2044 3164.2377 4024.0710 5621.1039 12.9753 -109825.5460 4521.0903 0.0000 0.0000 0.0000 -92482.0678 0.0000 -92482.0678 -92482.0678 0.0000 -4340.0729 -4330.8746 369451.9076 -4340.0729 -4330.8746 LINE MINIMIZER BRACKET: DX 5.23954e-06 0.000161948 DU -0.00502815 0.0822991 DUDX -18.3628 19.995 1208.36 PRESSURE: 2045 -4419 -63.9953 -100.117 -63.9953 -4515.39 64.8604 -100.117 64.8604 -4085.6 GPRESSURE: 2045 -4412.46 -68.9225 -103.644 -68.8268 -4505.41 57.9794 -100.091 60.1172 -4074.81 ENERGY: 2045 3164.2207 4024.0830 5621.1029 12.9753 -109825.5479 4521.0931 0.0000 0.0000 0.0000 -92482.0729 0.0000 -92482.0729 -92482.0729 0.0000 -4339.9970 -4330.8905 369451.9076 -4339.9970 -4330.8905 LINE MINIMIZER BRACKET: DX 4.71559e-06 5.23954e-07 DU -0.00507016 4.20124e-05 DUDX -18.3628 16.1532 19.995 PRESSURE: 2046 -4419.01 -63.993 -100.116 -63.993 -4515.4 64.8575 -100.116 64.8575 -4085.6 GPRESSURE: 2046 -4412.45 -68.9211 -103.64 -68.8243 -4505.41 57.9791 -100.087 60.1172 -4074.8 ENERGY: 2046 3164.2224 4024.0818 5621.1030 12.9753 -109825.5467 4521.0928 0.0000 0.0000 0.0000 -92482.0713 0.0000 -92482.0713 -92482.0713 0.0000 -4340.0035 -4330.8877 369451.9076 -4340.0035 -4330.8877 LINE MINIMIZER BRACKET: DX 4.71559e-07 5.23954e-07 DU -0.00153692 4.20124e-05 DUDX 12.7241 16.1532 19.995 PRESSURE: 2047 -4419 -63.9953 -100.117 -63.9953 -4515.39 64.8604 -100.117 64.8604 -4085.6 GPRESSURE: 2047 -4412.46 -68.9225 -103.644 -68.8268 -4505.41 57.9794 -100.091 60.1172 -4074.81 ENERGY: 2047 3164.2207 4024.0830 5621.1029 12.9753 -109825.5479 4521.0931 0.0000 0.0000 0.0000 -92482.0729 0.0000 -92482.0729 -92482.0729 0.0000 -4339.9970 -4330.8905 369451.9076 -4339.9970 -4330.8905 LINE MINIMIZER REDUCING GRADIENT FROM 8449.65 TO 8.44965 PRESSURE: 2048 -4419.66 -63.787 -98.2324 -63.787 -4514 60.8044 -98.2324 60.8044 -4069.98 GPRESSURE: 2048 -4416.05 -67.7941 -102.998 -67.9149 -4508.96 55.7871 -99.1039 57.4277 -4066.09 ENERGY: 2048 3163.3238 4028.4789 5620.8425 12.9334 -109833.1299 4521.3569 0.0000 0.0000 0.0000 -92486.1944 0.0000 -92486.1944 -92486.1944 0.0000 -4334.5497 -4330.3682 369451.9076 -4334.5497 -4330.3682 PRESSURE: 2049 -4422.41 -63.5997 -96.3995 -63.5997 -4514.37 56.8009 -96.3995 56.8009 -4056.28 GPRESSURE: 2049 -4419.93 -66.6389 -102.417 -66.9755 -4512.47 53.6675 -98.1862 54.8319 -4057.55 ENERGY: 2049 3164.6743 4033.6877 5620.6141 12.9144 -109840.8564 4521.8753 0.0000 0.0000 0.0000 -92487.0907 0.0000 -92487.0907 -92487.0907 0.0000 -4331.0193 -4329.9833 369451.9076 -4331.0193 -4329.9833 PRESSURE: 2050 -4433.49 -63.5109 -92.6043 -63.5109 -4520.05 48.6757 -92.6043 48.6757 -4034.79 GPRESSURE: 2050 -4427.83 -64.4583 -101.152 -65.2398 -4519.02 49.3868 -96.2028 49.6484 -4041.12 TIMING: 2050 CPU: 23.2236, 0.0120061/step Wall: 23.2236, 0.0120061/step, 0.00650329 hours remaining, 3791.773438 MB of memory 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 3174.1426 4046.5411 5620.2538 12.9452 -109856.5581 4523.7628 0.0000 0.0000 0.0000 -92478.9126 0.0000 -92478.9126 -92478.9126 0.0000 -4329.4456 -4329.3252 369451.9076 -4329.4456 -4329.3252 LINE MINIMIZER BRACKET: DX 0.000682669 0.00136534 DU -0.896265 8.17804 DUDX -3681.8 1118.61 10854.3 PRESSURE: 2051 -4421.59 -63.6548 -96.8346 -63.6548 -4514.13 57.7183 -96.8346 57.7183 -4059.21 GPRESSURE: 2051 -4419.01 -66.9199 -102.565 -67.2098 -4511.67 54.1499 -98.4118 55.4194 -4059.45 ENERGY: 2051 3164.1644 4032.4176 5620.6638 12.9167 -109839.0485 4521.7325 0.0000 0.0000 0.0000 -92487.1536 0.0000 -92487.1536 -92487.1536 0.0000 -4331.6439 -4330.0424 369451.9076 -4331.6439 -4330.0424 LINE MINIMIZER BRACKET: DX 0.000525638 0.000157031 DU -0.959173 0.0629079 DUDX -3681.8 11.3197 1118.61 PRESSURE: 2052 -4421.36 -63.6589 -96.9747 -63.6589 -4514.05 58.0131 -96.9747 58.0131 -4060.25 GPRESSURE: 2052 -4418.72 -66.9997 -102.609 -67.2732 -4511.38 54.2994 -98.4817 55.6063 -4060.11 ENERGY: 2052 3164.0203 4032.0020 5620.6808 12.9177 -109838.4523 4521.6879 0.0000 0.0000 0.0000 -92487.1435 0.0000 -92487.1435 -92487.1435 0.0000 -4331.8830 -4330.0709 369451.9076 -4331.8830 -4330.0709 LINE MINIMIZER BRACKET: DX 5.25638e-05 0.000157031 DU -0.0100618 0.0629079 DUDX -358.994 11.3197 1118.61 PRESSURE: 2053 -4421.57 -63.6619 -96.8461 -63.6619 -4514.12 57.7511 -96.8461 57.7511 -4059.32 GPRESSURE: 2053 -4418.98 -66.9347 -102.568 -67.2226 -4511.64 54.168 -98.4162 55.4415 -4059.51 ENERGY: 2053 3164.1494 4032.3758 5620.6655 12.9168 -109838.9885 4521.7279 0.0000 0.0000 0.0000 -92487.1531 0.0000 -92487.1531 -92487.1531 0.0000 -4331.6669 -4330.0448 369451.9076 -4331.6669 -4330.0448 LINE MINIMIZER BRACKET: DX 5.25638e-06 0.000157031 DU -0.000462407 0.0629079 DUDX -25.7479 11.3197 1118.61 PRESSURE: 2054 -4421.58 -63.6561 -96.8366 -63.6561 -4514.12 57.722 -96.8366 57.722 -4059.22 GPRESSURE: 2054 -4419 -66.9222 -102.567 -67.2115 -4511.66 54.1523 -98.4131 55.422 -4059.45 ENERGY: 2054 3164.1629 4032.4134 5620.6639 12.9167 -109839.0403 4521.7320 0.0000 0.0000 0.0000 -92487.1514 0.0000 -92487.1514 -92487.1514 0.0000 -4331.6439 -4330.0403 369451.9076 -4331.6439 -4330.0403 LINE MINIMIZER BRACKET: DX 5.25638e-07 0.000157031 DU -0.00222204 0.0629079 DUDX 7.63126 11.3197 1118.61 PRESSURE: 2055 -4421.59 -63.6548 -96.8346 -63.6548 -4514.13 57.7183 -96.8346 57.7183 -4059.21 GPRESSURE: 2055 -4419.01 -66.9199 -102.565 -67.2098 -4511.67 54.1499 -98.4118 55.4194 -4059.45 ENERGY: 2055 3164.1644 4032.4176 5620.6638 12.9167 -109839.0485 4521.7325 0.0000 0.0000 0.0000 -92487.1536 0.0000 -92487.1536 -92487.1536 0.0000 -4331.6439 -4330.0424 369451.9076 -4331.6439 -4330.0424 LINE MINIMIZER REDUCING GRADIENT FROM 10239.7 TO 10.2397 PRESSURE: 2056 -4426.64 -60.773 -97.7699 -60.773 -4517.24 55.3763 -97.7699 55.3763 -4074.62 GPRESSURE: 2056 -4420.1 -63.7666 -102.128 -62.9316 -4511.38 55.177 -96.4713 56.7852 -4069.39 ENERGY: 2056 3164.3565 4039.1381 5620.4698 12.9836 -109851.2042 4522.7628 0.0000 0.0000 0.0000 -92491.4935 0.0000 -92491.4935 -92491.4935 0.0000 -4339.5011 -4333.6206 369451.9076 -4339.5011 -4333.6206 PRESSURE: 2057 -4433.91 -57.8503 -98.7441 -57.8503 -4522.46 52.8996 -98.7441 52.8996 -4092.13 GPRESSURE: 2057 -4421.2 -60.5173 -101.709 -58.5669 -4510.96 56.0888 -94.5341 58.0478 -4079.34 ENERGY: 2057 3167.2206 4046.9329 5620.3217 13.0823 -109863.3370 4524.1043 0.0000 0.0000 0.0000 -92491.6752 0.0000 -92491.6752 -92491.6752 0.0000 -4349.5013 -4337.1683 369451.9076 -4349.5013 -4337.1683 PRESSURE: 2058 -4455.98 -52.2251 -100.626 -52.2251 -4539.05 47.6758 -100.626 47.6758 -4134.42 GPRESSURE: 2058 -4424.29 -54.0764 -100.72 -49.9147 -4509.55 57.7259 -90.4614 60.3941 -4100.31 ENERGY: 2058 3180.9994 4065.7504 5620.1648 13.3759 -109888.1414 4527.8276 0.0000 0.0000 0.0000 -92480.0234 0.0000 -92480.0234 -92480.0234 0.0000 -4376.4827 -4344.7176 369451.9076 -4376.4827 -4344.7176 LINE MINIMIZER BRACKET: DX 0.000612816 0.00122563 DU -0.18165 11.6518 DUDX -3708.21 2872.82 16239.2 PRESSURE: 2059 -4430.35 -59.1838 -98.2965 -59.1838 -4519.82 54.0765 -98.2965 54.0765 -4083.92 GPRESSURE: 2059 -4420.7 -62.0081 -101.895 -60.5579 -4511.16 55.7257 -95.414 57.5253 -4074.81 ENERGY: 2059 3165.5910 4043.2669 5620.3831 13.0336 -109857.8328 4523.4562 0.0000 0.0000 0.0000 -92492.1021 0.0000 -92492.1021 -92492.1021 0.0000 -4344.6962 -4335.5575 369451.9076 -4344.6962 -4335.5575 LINE MINIMIZER BRACKET: DX 0.000335066 0.00027775 DU -0.608532 0.426882 DUDX -3708.21 -116.815 2872.82 PRESSURE: 2060 -4430.7 -59.0449 -98.3234 -59.0449 -4520.06 53.9572 -98.3234 53.9572 -4084.72 GPRESSURE: 2060 -4420.77 -61.8553 -101.859 -60.3545 -4511.13 55.7597 -95.3086 57.5751 -4075.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 3165.7292 4043.6235 5620.3765 13.0382 -109858.3858 4523.5180 0.0000 0.0000 0.0000 -92492.1003 0.0000 -92492.1003 -92492.1003 0.0000 -4345.1595 -4335.7209 369451.9076 -4345.1595 -4335.7209 LINE MINIMIZER BRACKET: DX 0.000335066 2.7775e-05 DU -0.608532 0.00172735 DUDX -3708.21 -116.815 181.562 PRESSURE: 2061 -4430.47 -59.1391 -98.3043 -59.1391 -4519.9 54.0322 -98.3043 54.0322 -4084.18 GPRESSURE: 2061 -4420.73 -61.9586 -101.882 -60.4921 -4511.15 55.7309 -95.3787 57.5369 -4074.96 ENERGY: 2061 3165.6355 4043.3830 5620.3810 13.0351 -109858.0166 4523.4763 0.0000 0.0000 0.0000 -92492.1058 0.0000 -92492.1058 -92492.1058 0.0000 -4344.8503 -4335.6144 369451.9076 -4344.8503 -4335.6144 LINE MINIMIZER BRACKET: DX 9.06263e-06 1.87123e-05 DU -0.00371584 0.00544319 DUDX -116.815 -19.4332 181.562 PRESSURE: 2062 -4430.49 -59.131 -98.3055 -59.131 -4519.92 54.0279 -98.3055 54.0279 -4084.24 GPRESSURE: 2062 -4420.74 -61.9493 -101.879 -60.4795 -4511.15 55.7369 -95.3707 57.5443 -4074.99 ENERGY: 2062 3165.6447 4043.4070 5620.3805 13.0354 -109858.0550 4523.4804 0.0000 0.0000 0.0000 -92492.1069 0.0000 -92492.1069 -92492.1069 0.0000 -4344.8828 -4335.6265 369451.9076 -4344.8828 -4335.6265 LINE MINIMIZER BRACKET: DX 1.87123e-06 1.68411e-05 DU -0.00115649 0.00659968 DUDX -19.4332 0.631016 181.562 LINE MINIMIZER REDUCING GRADIENT FROM 9294.61 TO 9.29461 PRESSURE: 2063 -4420.71 -62.429 -99.3465 -62.429 -4505.76 55.4796 -99.3465 55.4796 -4072.68 GPRESSURE: 2063 -4419.31 -65.7953 -102.356 -63.8385 -4506.08 56.3616 -95.1817 57.2877 -4070.32 ENERGY: 2063 3162.9249 4046.5876 5620.2146 13.0628 -109863.1075 4524.0433 0.0000 0.0000 0.0000 -92496.2743 0.0000 -92496.2743 -92496.2743 0.0000 -4333.0528 -4331.9023 369451.9076 -4333.0528 -4331.9023 PRESSURE: 2064 -4413.26 -65.785 -100.316 -65.785 -4493.56 56.8785 -100.316 56.8785 -4063.27 GPRESSURE: 2064 -4418.18 -69.6841 -102.783 -67.2521 -4500.86 56.9733 -94.9369 57.0283 -4065.83 ENERGY: 2064 3162.5573 4050.5987 5620.0837 13.1095 -109868.2909 4524.8674 0.0000 0.0000 0.0000 -92497.0743 0.0000 -92497.0743 -92497.0743 0.0000 -4323.3629 -4328.2894 369451.9076 -4323.3629 -4328.2894 PRESSURE: 2065 -4404.83 -72.3917 -102.124 -72.3917 -4475.36 59.432 -102.124 59.432 -4050.92 GPRESSURE: 2065 -4416.27 -77.3261 -103.546 -73.9619 -4490.32 58.0852 -94.3541 56.4177 -4057.4 ENERGY: 2065 3168.8814 4061.1075 5619.9267 13.2605 -109879.0625 4527.3580 0.0000 0.0000 0.0000 -92488.5284 0.0000 -92488.5284 -92488.5284 0.0000 -4310.3704 -4321.3295 369451.9076 -4310.3704 -4321.3295 LINE MINIMIZER BRACKET: DX 0.000638777 0.00127755 DU -0.800015 8.5459 DUDX -3967.72 1375.53 12144.3 PRESSURE: 2066 -4414.97 -64.9117 -100.043 -64.9117 -4496.55 56.494 -100.043 56.494 -4065.49 GPRESSURE: 2066 -4418.43 -68.6723 -102.654 -66.3652 -4502.22 56.7935 -94.9808 57.0714 -4066.94 ENERGY: 2066 3162.4263 4049.4688 5620.1146 13.0954 -109866.8962 4524.6258 0.0000 0.0000 0.0000 -92497.1654 0.0000 -92497.1654 -92497.1654 0.0000 -4325.6661 -4329.1995 369451.9076 -4325.6661 -4329.1995 LINE MINIMIZER BRACKET: DX 0.000471602 0.000167175 DU -0.891054 0.091039 DUDX -3967.72 -24.9081 1375.53 PRESSURE: 2067 -4414.78 -64.9946 -100.058 -64.9946 -4496.25 56.5332 -100.058 56.5332 -4065.27 GPRESSURE: 2067 -4418.4 -68.7686 -102.654 -66.4489 -4502.09 56.8126 -94.9627 57.068 -4066.84 ENERGY: 2067 3162.4321 4049.5792 5620.1114 13.0967 -109867.0390 4524.6491 0.0000 0.0000 0.0000 -92497.1705 0.0000 -92497.1705 -92497.1705 0.0000 -4325.4332 -4329.1122 369451.9076 -4325.4332 -4329.1122 LINE MINIMIZER BRACKET: DX 1.67175e-05 0.000150458 DU -0.00507124 0.0961102 DUDX -24.9081 115.02 1375.53 PRESSURE: 2068 -4414.8 -64.9817 -100.056 -64.9817 -4496.29 56.5268 -100.056 56.5268 -4065.3 GPRESSURE: 2068 -4418.4 -68.754 -102.654 -66.4361 -4502.11 56.8091 -94.9651 57.0673 -4066.86 ENERGY: 2068 3162.4312 4049.5640 5620.1118 13.0966 -109867.0199 4524.6459 0.0000 0.0000 0.0000 -92497.1704 0.0000 -92497.1704 -92497.1704 0.0000 -4325.4657 -4329.1248 369451.9076 -4325.4657 -4329.1248 LINE MINIMIZER BRACKET: DX 2.29803e-06 0.000150458 DU -5.72545e-05 0.0961102 DUDX 95.828 115.02 1375.53 PRESSURE: 2069 -4414.78 -64.9946 -100.058 -64.9946 -4496.25 56.5332 -100.058 56.5332 -4065.27 GPRESSURE: 2069 -4418.4 -68.7686 -102.654 -66.4489 -4502.09 56.8126 -94.9627 57.068 -4066.84 ENERGY: 2069 3162.4321 4049.5792 5620.1114 13.0967 -109867.0390 4524.6491 0.0000 0.0000 0.0000 -92497.1704 0.0000 -92497.1704 -92497.1704 0.0000 -4325.4332 -4329.1122 369451.9076 -4325.4332 -4329.1122 LINE MINIMIZER REDUCING GRADIENT FROM 9251.68 TO 9.25168 PRESSURE: 2070 -4404.61 -65.1679 -99.4117 -65.1679 -4489.45 54.448 -99.4117 54.448 -4049.69 GPRESSURE: 2070 -4420.15 -66.052 -101.423 -64.8289 -4507.19 55.2568 -94.9147 54.0194 -4063.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 3158.3813 4049.2769 5619.9423 13.0689 -109867.1463 4524.9954 0.0000 0.0000 0.0000 -92501.4814 0.0000 -92501.4814 -92501.4814 0.0000 -4314.5808 -4330.3583 369451.9076 -4314.5808 -4330.3583 PRESSURE: 2071 -4396.53 -65.2909 -98.6313 -65.2909 -4484.55 52.2266 -98.6313 52.2266 -4036.21 GPRESSURE: 2071 -4421.94 -63.2512 -100.073 -63.1357 -4512.12 53.6288 -94.7432 50.9071 -4060.75 ENERGY: 2071 3156.4053 4049.8311 5619.8077 13.0678 -109867.2605 4525.5668 0.0000 0.0000 0.0000 -92502.5817 0.0000 -92502.5817 -92502.5817 0.0000 -4305.7630 -4331.6028 369451.9076 -4305.7630 -4331.6028 PRESSURE: 2072 -4386.75 -65.6304 -97.075 -65.6304 -4481.07 47.4622 -97.075 47.4622 -4015.29 GPRESSURE: 2072 -4425.73 -57.6632 -97.3825 -59.8121 -4522.03 50.2319 -94.4257 44.5865 -4054.95 ENERGY: 2072 3158.6881 4053.5108 5619.6422 13.1457 -109867.6638 4527.4179 0.0000 0.0000 0.0000 -92495.2591 0.0000 -92495.2591 -92495.2591 0.0000 -4294.3692 -4334.2385 369451.9076 -4294.3692 -4334.2385 LINE MINIMIZER BRACKET: DX 0.000627555 0.00125511 DU -1.10029 7.32258 DUDX -4265.1 736.183 10809.3 PRESSURE: 2073 -4397.6 -65.28 -98.7207 -65.28 -4485.12 52.5458 -98.7207 52.5458 -4038.08 GPRESSURE: 2073 -4421.68 -63.6758 -100.247 -63.3937 -4511.36 53.8572 -94.7432 51.3521 -4061.19 ENERGY: 2073 3156.5667 4049.6952 5619.8254 13.0663 -109867.2367 4525.4679 0.0000 0.0000 0.0000 -92502.6151 0.0000 -92502.6151 -92502.6151 0.0000 -4306.9320 -4331.4112 369451.9076 -4306.9320 -4331.4112 LINE MINIMIZER BRACKET: DX 0.000534766 9.27893e-05 DU -1.13368 0.0333884 DUDX -4265.1 -4.85021 736.183 LINE MINIMIZER REDUCING GRADIENT FROM 9452.11 TO 9.45211 PRESSURE: 2074 -4401.98 -63.9971 -96.2347 -63.9971 -4485.96 50.8564 -96.2347 50.8564 -4055.51 GPRESSURE: 2074 -4420.2 -61.0936 -97.2761 -62.0295 -4506.47 53.9449 -93.9941 51.6158 -4072.58 ENERGY: 2074 3156.9260 4047.3308 5619.6995 13.0380 -109869.7088 4526.1471 0.0000 0.0000 0.0000 -92506.5673 0.0000 -92506.5673 -92506.5673 0.0000 -4314.4805 -4333.0834 369451.9076 -4314.4805 -4333.0834 PRESSURE: 2075 -4408.67 -62.8576 -93.5848 -62.8576 -4489 49.0298 -93.5848 49.0298 -4075.17 GPRESSURE: 2075 -4419 -58.5975 -94.1486 -60.7515 -4501.7 53.9358 -93.0655 51.7964 -4084.25 ENERGY: 2075 3159.7954 4045.8929 5619.6073 13.0315 -109872.3166 4527.0349 0.0000 0.0000 0.0000 -92506.9547 0.0000 -92506.9547 -92506.9547 0.0000 -4324.2802 -4334.9800 369451.9076 -4324.2802 -4334.9800 PRESSURE: 2076 -4428.42 -61.0091 -88.1477 -61.0091 -4501.46 45.3691 -88.1477 45.3691 -4120.89 GPRESSURE: 2076 -4416.79 -53.8525 -87.7541 -58.4309 -4492.28 54.0268 -91.0664 52.341 -4108.08 ENERGY: 2076 3173.1105 4045.7996 5619.5238 13.0843 -109877.5941 4529.4647 0.0000 0.0000 0.0000 -92496.6112 0.0000 -92496.6112 -92496.6112 0.0000 -4350.2538 -4339.0499 369451.9076 -4350.2538 -4339.0499 LINE MINIMIZER BRACKET: DX 0.000617858 0.00123572 DU -0.387307 10.3434 DUDX -3602.8 2273.42 14135.5 PRESSURE: 2077 -4405.76 -63.3509 -94.6144 -63.3509 -4487.53 49.7455 -94.6144 49.7455 -4067.19 GPRESSURE: 2077 -4419.43 -59.6295 -95.3659 -61.3076 -4503.53 53.9298 -93.4234 51.7157 -4079.64 ENERGY: 2077 3158.3711 4046.3460 5619.6394 13.0315 -109871.2666 4526.6617 0.0000 0.0000 0.0000 -92507.2169 0.0000 -92507.2169 -92507.2169 0.0000 -4320.1591 -4334.1990 369451.9076 -4320.1591 -4334.1990 LINE MINIMIZER BRACKET: DX 0.0003757 0.000242158 DU -0.649578 0.262271 DUDX -3602.8 -33.3608 2273.42 PRESSURE: 2078 -4406.04 -63.3058 -94.5169 -63.3058 -4487.67 49.6652 -94.5169 49.6652 -4067.98 GPRESSURE: 2078 -4419.39 -59.531 -95.2482 -61.2569 -4503.36 53.922 -93.3934 51.7153 -4080.1 ENERGY: 2078 3158.4961 4046.2943 5619.6360 13.0313 -109871.3787 4526.6975 0.0000 0.0000 0.0000 -92507.2235 0.0000 -92507.2235 -92507.2235 0.0000 -4320.5642 -4334.2843 369451.9076 -4320.5642 -4334.2843 LINE MINIMIZER BRACKET: DX 2.42158e-05 0.000217942 DU -0.00660792 0.268879 DUDX -33.3608 197.192 2273.42 PRESSURE: 2079 -4405.97 -63.3146 -94.5325 -63.3146 -4487.64 49.6881 -94.5325 49.6881 -4067.82 GPRESSURE: 2079 -4419.39 -59.5514 -95.2678 -61.2669 -4503.39 53.9294 -93.3946 51.7214 -4080.01 ENERGY: 2079 3158.4696 4046.3050 5619.6367 13.0313 -109871.3531 4526.6900 0.0000 0.0000 0.0000 -92507.2205 0.0000 -92507.2205 -92507.2205 0.0000 -4320.4767 -4334.2644 369451.9076 -4320.4767 -4334.2644 LINE MINIMIZER BRACKET: DX 5.07923e-06 0.000217942 DU -0.00303703 0.268879 DUDX 148.841 197.192 2273.42 PRESSURE: 2080 -4406.04 -63.3058 -94.5169 -63.3058 -4487.67 49.6652 -94.5169 49.6652 -4067.98 GPRESSURE: 2080 -4419.39 -59.531 -95.2482 -61.2569 -4503.36 53.922 -93.3934 51.7153 -4080.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 3158.4961 4046.2943 5619.6360 13.0313 -109871.3788 4526.6975 0.0000 0.0000 0.0000 -92507.2236 0.0000 -92507.2236 -92507.2236 0.0000 -4320.5642 -4334.2843 369451.9076 -4320.5642 -4334.2843 LINE MINIMIZER REDUCING GRADIENT FROM 9377.19 TO 9.37719 PRESSURE: 2081 -4424.13 -62.1648 -94.6493 -62.1648 -4505.31 48.3542 -94.6493 48.3542 -4070.27 GPRESSURE: 2081 -4420.32 -58.5417 -94.4741 -61.0936 -4504.18 54.1408 -94.7346 51.8315 -4069.65 ENERGY: 2081 3163.1244 4042.1335 5619.5135 12.9437 -109876.1889 4527.1374 0.0000 0.0000 0.0000 -92511.3363 0.0000 -92511.3363 -92511.3363 0.0000 -4333.2370 -4331.3819 369451.9076 -4333.2370 -4331.3819 PRESSURE: 2082 -4444.31 -61.061 -94.6729 -61.061 -4524.89 46.9856 -94.6729 46.9856 -4074.52 GPRESSURE: 2082 -4421.29 -57.5664 -93.5948 -60.9421 -4504.86 54.3375 -95.9804 51.9286 -4059.22 ENERGY: 2082 3169.9005 4038.7667 5619.4203 12.8716 -109880.9558 4527.7852 0.0000 0.0000 0.0000 -92512.2114 0.0000 -92512.2114 -92512.2114 0.0000 -4347.9095 -4328.4572 369451.9076 -4347.9095 -4328.4572 PRESSURE: 2083 -4491.3 -58.9211 -94.6417 -58.9211 -4570.96 44.1712 -94.6417 44.1712 -4089.72 GPRESSURE: 2083 -4423.71 -55.6016 -91.7584 -60.6402 -4506.97 54.7309 -98.3984 52.172 -4039.18 ENERGY: 2083 3189.9347 4034.4190 5619.3211 12.7732 -109891.0849 4529.7356 0.0000 0.0000 0.0000 -92504.9012 0.0000 -92504.9012 -92504.9012 0.0000 -4383.9932 -4323.2858 369451.9076 -4383.9932 -4323.2858 LINE MINIMIZER BRACKET: DX 0.000607279 0.00121456 DU -0.875167 7.31022 DUDX -4261.98 879.158 11267.8 PRESSURE: 2084 -4440.3 -61.2401 -94.6771 -61.2401 -4521 47.2454 -94.6771 47.2454 -4073.58 GPRESSURE: 2084 -4421.07 -57.7228 -93.7689 -60.9432 -4504.7 54.2983 -95.7527 51.9071 -4061.21 ENERGY: 2084 3168.4515 4039.3436 5619.4357 12.8841 -109880.0413 4527.6462 0.0000 0.0000 0.0000 -92512.2802 0.0000 -92512.2802 -92512.2802 0.0000 -4344.9611 -4328.9962 369451.9076 -4344.9611 -4328.9962 LINE MINIMIZER BRACKET: DX 0.00049223 0.000115049 DU -0.943957 0.0687897 DUDX -4261.98 -97.1962 879.158 PRESSURE: 2085 -4440.69 -61.2243 -94.6802 -61.2243 -4521.38 47.2192 -94.6802 47.2192 -4073.67 GPRESSURE: 2085 -4421.09 -57.7089 -93.7548 -60.9455 -4504.72 54.3018 -95.7785 51.9086 -4061.01 ENERGY: 2085 3168.5929 4039.2846 5619.4341 12.8828 -109880.1307 4527.6597 0.0000 0.0000 0.0000 -92512.2765 0.0000 -92512.2765 -92512.2765 0.0000 -4345.2506 -4328.9396 369451.9076 -4345.2506 -4328.9396 LINE MINIMIZER BRACKET: DX 0.00049223 1.15049e-05 DU -0.943957 0.00368563 DUDX -4261.98 -97.1962 0.361146 LINE MINIMIZER REDUCING GRADIENT FROM 9483.5 TO 9.4835 PRESSURE: 2086 -4444.36 -61.0557 -92.4365 -61.0557 -4524.14 47.5767 -92.4365 47.5767 -4081.22 GPRESSURE: 2086 -4421.22 -59.0586 -91.6306 -61.9181 -4504.86 53.9693 -94.0808 51.1122 -4061.3 ENERGY: 2086 3170.0835 4034.0490 5619.2939 12.8826 -109880.8691 4528.0586 0.0000 0.0000 0.0000 -92516.5014 0.0000 -92516.5014 -92516.5014 0.0000 -4349.9070 -4329.1245 369451.9076 -4349.9070 -4329.1245 PRESSURE: 2087 -4450.13 -60.8756 -90.2557 -60.8756 -4528.94 47.8606 -90.2557 47.8606 -4090.93 GPRESSURE: 2087 -4421.43 -60.346 -89.56 -62.8485 -4505.02 53.5697 -92.4362 50.2776 -4061.83 ENERGY: 2087 3173.5825 4029.5913 5619.1850 12.9002 -109881.7308 4528.6824 0.0000 0.0000 0.0000 -92517.7894 0.0000 -92517.7894 -92517.7894 0.0000 -4356.6681 -4329.4221 369451.9076 -4356.6681 -4329.4221 PRESSURE: 2088 -4468.3 -60.6806 -85.6967 -60.6806 -4544.33 48.4294 -85.6967 48.4294 -4116.59 GPRESSURE: 2088 -4422.32 -62.9352 -85.212 -64.7621 -4505.09 52.8204 -88.9111 48.6818 -4063.39 ENERGY: 2088 3186.6228 4023.0132 5619.0615 12.9881 -109883.7478 4530.6298 0.0000 0.0000 0.0000 -92511.4325 0.0000 -92511.4325 -92511.4325 0.0000 -4376.4064 -4330.2668 369451.9076 -4376.4064 -4330.2668 LINE MINIMIZER BRACKET: DX 0.00060377 0.00120754 DU -1.28793 6.35689 DUDX -4556.79 384.94 10338.8 PRESSURE: 2089 -4449.47 -60.8993 -90.4782 -60.8993 -4528.34 47.8575 -90.4782 47.8575 -4089.89 GPRESSURE: 2089 -4421.41 -60.2249 -89.772 -62.7631 -4504.97 53.6343 -92.606 50.3862 -4061.79 ENERGY: 2089 3173.1422 4030.0020 5619.1945 12.8976 -109881.6422 4528.6098 0.0000 0.0000 0.0000 -92517.7961 0.0000 -92517.7961 -92517.7961 0.0000 -4355.9006 -4329.3905 369451.9076 -4355.9006 -4329.3905 LINE MINIMIZER BRACKET: DX 0.000543393 6.0377e-05 DU -1.29462 0.00669576 DUDX -4556.79 -110.143 384.94 PRESSURE: 2090 -4449.62 -60.8977 -90.4152 -60.8977 -4528.48 47.8517 -90.4152 47.8517 -4090.15 GPRESSURE: 2090 -4421.4 -60.2589 -89.7124 -62.7888 -4504.97 53.6115 -92.5561 50.353 -4061.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 3173.2500 4029.8990 5619.1921 12.8982 -109881.6573 4528.6277 0.0000 0.0000 0.0000 -92517.7903 0.0000 -92517.7903 -92517.7903 0.0000 -4356.0827 -4329.3910 369451.9076 -4356.0827 -4329.3910 LINE MINIMIZER BRACKET: DX 0.000543393 1.50426e-05 DU -1.29462 0.00578421 DUDX -4556.79 -110.143 13.1402 PRESSURE: 2091 -4449.48 -60.8977 -90.4734 -60.8977 -4528.36 47.8569 -90.4734 47.8569 -4089.92 GPRESSURE: 2091 -4421.41 -60.2272 -89.7676 -62.7645 -4504.97 53.6316 -92.6025 50.3825 -4061.79 ENERGY: 2091 3173.1541 4029.9905 5619.1942 12.8977 -109881.6434 4528.6118 0.0000 0.0000 0.0000 -92517.7951 0.0000 -92517.7951 -92517.7951 0.0000 -4355.9204 -4329.3901 369451.9076 -4355.9204 -4329.3901 LINE MINIMIZER BRACKET: DX 0.000543393 1.67471e-06 DU -1.29462 0.000977523 DUDX -4556.79 -110.143 -96.4188 PRESSURE: 2092 -4449.47 -60.8993 -90.4782 -60.8993 -4528.34 47.8575 -90.4782 47.8575 -4089.89 GPRESSURE: 2092 -4421.41 -60.2249 -89.772 -62.7631 -4504.97 53.6343 -92.606 50.3862 -4061.79 ENERGY: 2092 3173.1422 4030.0020 5619.1945 12.8976 -109881.6422 4528.6098 0.0000 0.0000 0.0000 -92517.7961 0.0000 -92517.7961 -92517.7961 0.0000 -4355.9006 -4329.3905 369451.9076 -4355.9006 -4329.3905 LINE MINIMIZER REDUCING GRADIENT FROM 9726.51 TO 9.72651 PRESSURE: 2093 -4441.36 -62.7289 -88.7675 -62.7289 -4522.37 46.19 -88.7675 46.19 -4090.34 GPRESSURE: 2093 -4422.23 -64.2822 -89.4784 -66.2871 -4506.43 52.1344 -91.4358 50.3 -4065.36 ENERGY: 2093 3170.5530 4025.9685 5619.0293 12.9667 -109879.4045 4528.9064 0.0000 0.0000 0.0000 -92521.9806 0.0000 -92521.9806 -92521.9806 0.0000 -4351.3541 -4331.3390 369451.9076 -4351.3541 -4331.3390 PRESSURE: 2094 -4435.48 -64.6172 -86.9477 -64.6172 -4518.33 44.5496 -86.9477 44.5496 -4092.91 GPRESSURE: 2094 -4423.28 -68.3353 -89.0868 -69.8137 -4507.8 50.6692 -90.154 50.2467 -4069.15 ENERGY: 2094 3170.1277 4022.7809 5618.9031 13.0646 -109877.2791 4529.4486 0.0000 0.0000 0.0000 -92522.9543 0.0000 -92522.9543 -92522.9543 0.0000 -4348.9074 -4333.4108 369451.9076 -4348.9074 -4333.4108 PRESSURE: 2095 -4430.14 -68.6186 -83.3569 -68.6186 -4516.3 41.2734 -83.3569 41.2734 -4104.09 GPRESSURE: 2095 -4425.76 -76.4819 -88.3678 -76.9315 -4510.54 47.7814 -87.6286 50.1959 -4076.99 ENERGY: 2095 3175.7807 4018.9425 5618.7689 13.3474 -109873.2450 4531.2875 0.0000 0.0000 0.0000 -92515.1180 0.0000 -92515.1180 -92515.1180 0.0000 -4350.1771 -4337.7626 369451.9076 -4350.1771 -4337.7626 LINE MINIMIZER BRACKET: DX 0.000593049 0.0011861 DU -0.973695 7.83629 DUDX -4266.62 1200.85 12193.4 PRESSURE: 2096 -4436.5 -64.1892 -87.3046 -64.1892 -4519.01 44.8819 -87.3046 44.8819 -4092.23 GPRESSURE: 2096 -4423 -67.4574 -89.14 -69.0417 -4507.5 50.9627 -90.3979 50.2453 -4068.37 ENERGY: 2096 3170.0372 4023.3837 5618.9265 13.0415 -109877.7144 4529.3134 0.0000 0.0000 0.0000 -92523.0121 0.0000 -92523.0121 -92523.0121 0.0000 -4349.2450 -4332.9589 369451.9076 -4349.2450 -4332.9589 LINE MINIMIZER BRACKET: DX 0.000467787 0.000125262 DU -1.03154 0.0578427 DUDX -4266.62 44.9556 1200.85 PRESSURE: 2097 -4436.97 -64.0496 -87.4568 -64.0496 -4519.32 45.0143 -87.4568 45.0143 -4091.98 GPRESSURE: 2097 -4422.96 -67.1468 -89.1791 -68.7737 -4507.43 51.0817 -90.5089 50.2524 -4068.07 ENERGY: 2097 3170.0282 4023.6185 5618.9357 13.0332 -109877.9045 4529.2658 0.0000 0.0000 0.0000 -92523.0232 0.0000 -92523.0232 -92523.0232 0.0000 -4349.4225 -4332.8194 369451.9076 -4349.4225 -4332.8194 LINE MINIMIZER BRACKET: DX 0.000421008 4.67787e-05 DU -1.0426 0.0110634 DUDX -4266.62 -386.546 44.9556 PRESSURE: 2098 -4436.81 -64.0953 -87.405 -64.0953 -4519.23 44.9804 -87.405 44.9804 -4092.04 GPRESSURE: 2098 -4422.96 -67.2454 -89.1624 -68.8589 -4507.46 51.0518 -90.4711 50.2573 -4068.15 ENERGY: 2098 3170.0295 4023.5451 5618.9328 13.0358 -109877.8394 4529.2804 0.0000 0.0000 0.0000 -92523.0158 0.0000 -92523.0158 -92523.0158 0.0000 -4349.3597 -4332.8562 369451.9076 -4349.3597 -4332.8562 LINE MINIMIZER BRACKET: DX 0.000421008 1.45109e-05 DU -1.0426 0.00738215 DUDX -4266.62 -386.546 -252.831 PRESSURE: 2099 -4436.97 -64.0496 -87.4568 -64.0496 -4519.32 45.0143 -87.4568 45.0143 -4091.98 GPRESSURE: 2099 -4422.96 -67.1468 -89.1791 -68.7737 -4507.43 51.0817 -90.5089 50.2524 -4068.07 ENERGY: 2099 3170.0282 4023.6185 5618.9357 13.0332 -109877.9046 4529.2658 0.0000 0.0000 0.0000 -92523.0232 0.0000 -92523.0232 -92523.0232 0.0000 -4349.4225 -4332.8194 369451.9076 -4349.4225 -4332.8194 LINE MINIMIZER REDUCING GRADIENT FROM 9465.6 TO 9.4656 PRESSURE: 2100 -4432.5 -62.7075 -87.1784 -62.7075 -4520.04 44.3021 -87.1784 44.3021 -4076.5 GPRESSURE: 2100 -4420.94 -65.593 -89.4828 -67.0397 -4507.44 51.3413 -90.0692 52.6192 -4056.5 TIMING: 2100 CPU: 23.7738, 0.011004/step Wall: 23.7738, 0.011004/step, 0.00580766 hours remaining, 3791.773438 MB of memory 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 3168.7399 4022.9679 5618.8097 13.0277 -109880.2630 4529.5497 0.0000 0.0000 0.0000 -92527.1680 0.0000 -92527.1680 -92527.1680 0.0000 -4343.0138 -4328.2930 369451.9076 -4343.0138 -4328.2930 PRESSURE: 2101 -4430.04 -61.4027 -86.8569 -61.4027 -4522.77 43.5508 -86.8569 43.5508 -4062.87 GPRESSURE: 2101 -4419.05 -64.0361 -89.7569 -65.3158 -4507.56 51.576 -89.5963 54.9728 -4044.99 ENERGY: 2101 3169.6518 4023.1617 5618.7117 13.0351 -109882.7023 4530.0681 0.0000 0.0000 0.0000 -92528.0739 0.0000 -92528.0739 -92528.0739 0.0000 -4338.5601 -4323.8663 369451.9076 -4338.5601 -4323.8663 PRESSURE: 2102 -4430.92 -59.0167 -85.9823 -59.0167 -4533.54 41.9036 -85.9823 41.9036 -4041.2 GPRESSURE: 2102 -4415.47 -61.0319 -90.1154 -62.0146 -4507.38 51.9659 -88.447 59.5916 -4022.23 ENERGY: 2102 3178.0934 4026.0858 5618.5998 13.0883 -109887.5468 4531.8219 0.0000 0.0000 0.0000 -92519.8576 0.0000 -92519.8576 -92519.8576 0.0000 -4335.2200 -4315.0256 369451.9076 -4335.2200 -4315.0256 LINE MINIMIZER BRACKET: DX 0.000602637 0.00120527 DU -0.905896 8.21636 DUDX -4089.37 1299.2 12134.8 PRESSURE: 2103 -4430.42 -61.6948 -86.9387 -61.6948 -4521.99 43.7094 -86.9387 43.7094 -4065.92 GPRESSURE: 2103 -4419.46 -64.3887 -89.696 -65.7065 -4507.55 51.5042 -89.7125 54.4111 -4047.71 ENERGY: 2103 3169.2444 4023.0415 5618.7319 13.0322 -109882.1536 4529.9269 0.0000 0.0000 0.0000 -92528.1766 0.0000 -92528.1766 -92528.1766 0.0000 -4339.4435 -4324.9099 369451.9076 -4339.4435 -4324.9099 LINE MINIMIZER BRACKET: DX 0.000462946 0.000139691 DU -1.0086 0.102703 DUDX -4089.37 48.7528 1299.2 PRESSURE: 2104 -4430.62 -61.7826 -86.9415 -61.7826 -4521.77 43.789 -86.9415 43.789 -4066.94 GPRESSURE: 2104 -4419.65 -64.4961 -89.6534 -65.8279 -4507.57 51.5066 -89.7276 54.2523 -4048.6 ENERGY: 2104 3169.1355 4023.0117 5618.7390 13.0314 -109881.9908 4529.8830 0.0000 0.0000 0.0000 -92528.1902 0.0000 -92528.1902 -92528.1902 0.0000 -4339.7783 -4325.2751 369451.9076 -4339.7783 -4325.2751 LINE MINIMIZER BRACKET: DX 0.000416651 4.62946e-05 DU -1.02219 0.0135861 DUDX -4089.37 -365.422 48.7528 PRESSURE: 2105 -4430.56 -61.7658 -86.9363 -61.7658 -4521.84 43.7573 -86.9363 43.7573 -4066.66 GPRESSURE: 2105 -4419.6 -64.4745 -89.6607 -65.8009 -4507.58 51.4961 -89.7184 54.2871 -4048.36 ENERGY: 2105 3169.1644 4023.0195 5618.7370 13.0317 -109882.0391 4529.8950 0.0000 0.0000 0.0000 -92528.1916 0.0000 -92528.1916 -92528.1916 0.0000 -4339.6876 -4325.1769 369451.9076 -4339.6876 -4325.1769 LINE MINIMIZER BRACKET: DX 1.28375e-05 3.34571e-05 DU -0.00134359 0.0149297 DUDX -365.422 -250.629 48.7528 PRESSURE: 2106 -4430.54 -61.751 -86.9389 -61.751 -4521.86 43.7538 -86.9389 43.7538 -4066.52 GPRESSURE: 2106 -4419.58 -64.4574 -89.669 -65.7819 -4507.57 51.5024 -89.7188 54.314 -4048.24 ENERGY: 2106 3169.1782 4023.0233 5618.7361 13.0318 -109882.0591 4529.9007 0.0000 0.0000 0.0000 -92528.1891 0.0000 -92528.1891 -92528.1891 0.0000 -4339.6428 -4325.1282 369451.9076 -4339.6428 -4325.1282 LINE MINIMIZER BRACKET: DX 1.28375e-05 6.01648e-06 DU -0.00134359 0.00247638 DUDX -365.422 -250.629 -196.794 PRESSURE: 2107 -4430.56 -61.7658 -86.9363 -61.7658 -4521.84 43.7573 -86.9363 43.7573 -4066.66 GPRESSURE: 2107 -4419.6 -64.4745 -89.6607 -65.8009 -4507.58 51.4961 -89.7184 54.2871 -4048.36 ENERGY: 2107 3169.1644 4023.0195 5618.7370 13.0317 -109882.0391 4529.8950 0.0000 0.0000 0.0000 -92528.1916 0.0000 -92528.1916 -92528.1916 0.0000 -4339.6876 -4325.1769 369451.9076 -4339.6876 -4325.1769 LINE MINIMIZER REDUCING GRADIENT FROM 10148.7 TO 10.1487 PRESSURE: 2108 -4432.48 -61.4184 -85.6359 -61.4184 -4522.53 45.3443 -85.6359 45.3443 -4074.61 GPRESSURE: 2108 -4417.07 -64.0815 -88.6016 -64.8154 -4504.95 50.2986 -88.1216 54.2276 -4050.82 ENERGY: 2108 3169.7040 4026.1209 5618.6422 12.9816 -109890.7303 4530.8654 0.0000 0.0000 0.0000 -92532.4161 0.0000 -92532.4161 -92532.4161 0.0000 -4343.2077 -4324.2781 369451.9076 -4343.2077 -4324.2781 PRESSURE: 2109 -4436.31 -61.1072 -84.3172 -61.1072 -4525.27 46.8784 -84.3172 46.8784 -4084.73 GPRESSURE: 2109 -4414.47 -63.719 -87.5266 -63.8655 -4502.29 49.0742 -86.4974 54.1505 -4053.49 ENERGY: 2109 3172.2900 4030.0319 5618.5751 12.9436 -109899.4838 4532.0829 0.0000 0.0000 0.0000 -92533.5602 0.0000 -92533.5602 -92533.5602 0.0000 -4348.7720 -4323.4181 369451.9076 -4348.7720 -4323.4181 PRESSURE: 2110 -4450.5 -60.1998 -81.4071 -60.1998 -4536.52 49.7839 -81.4071 49.7839 -4111.7 GPRESSURE: 2110 -4409.85 -62.6614 -85.0939 -61.7025 -4496.54 46.5549 -82.9539 53.9314 -4059.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 3183.6266 4040.2800 5618.5238 12.9044 -109917.3832 4535.2779 0.0000 0.0000 0.0000 -92526.7704 0.0000 -92526.7704 -92526.7704 0.0000 -4366.2395 -4321.9965 369451.9076 -4366.2395 -4321.9965 LINE MINIMIZER BRACKET: DX 0.000571757 0.00114351 DU -1.14408 6.78984 DUDX -4800.03 563.149 11363.4 PRESSURE: 2111 -4435.8 -61.1383 -84.4708 -61.1383 -4524.89 46.6689 -84.4708 46.6689 -4083.53 GPRESSURE: 2111 -4414.76 -63.7585 -87.6538 -63.9682 -4502.6 49.1647 -86.6853 54.1155 -4053.2 ENERGY: 2111 3171.9059 4029.5629 5618.5811 12.9472 -109898.5289 4531.9370 0.0000 0.0000 0.0000 -92533.5948 0.0000 -92533.5948 -92533.5948 0.0000 -4348.0709 -4323.5204 369451.9076 -4348.0709 -4323.5204 LINE MINIMIZER BRACKET: DX 0.000508971 6.27861e-05 DU -1.17866 0.0345749 DUDX -4800.03 -26.9059 563.149 PRESSURE: 2112 -4435.85 -61.139 -84.4601 -61.139 -4524.93 46.691 -84.4601 46.691 -4083.64 GPRESSURE: 2112 -4414.73 -63.7582 -87.6455 -63.9616 -4502.57 49.157 -86.6708 54.1201 -4053.22 ENERGY: 2112 3171.9432 4029.6094 5618.5805 12.9468 -109898.6219 4531.9514 0.0000 0.0000 0.0000 -92533.5906 0.0000 -92533.5906 -92533.5906 0.0000 -4348.1375 -4323.5077 369451.9076 -4348.1375 -4323.5077 LINE MINIMIZER BRACKET: DX 0.000508971 6.27861e-06 DU -1.17866 0.00417405 DUDX -4800.03 -26.9059 32.1258 PRESSURE: 2113 -4435.8 -61.1363 -84.4703 -61.1363 -4524.9 46.6696 -84.4703 46.6696 -4083.54 GPRESSURE: 2113 -4414.76 -63.7562 -87.6535 -63.9656 -4502.6 49.1624 -86.6845 54.1144 -4053.2 ENERGY: 2113 3171.9096 4029.5676 5618.5810 12.9472 -109898.5415 4531.9384 0.0000 0.0000 0.0000 -92533.5977 0.0000 -92533.5977 -92533.5977 0.0000 -4348.0810 -4323.5227 369451.9076 -4348.0810 -4323.5227 LINE MINIMIZER BRACKET: DX 6.27861e-07 5.65075e-06 DU -0.0029002 0.00707425 DUDX -26.9059 -21.0002 32.1258 PRESSURE: 2114 -4435.81 -61.1382 -84.4688 -61.1382 -4524.89 46.6738 -84.4688 46.6738 -4083.55 GPRESSURE: 2114 -4414.76 -63.7581 -87.652 -63.9669 -4502.6 49.1639 -86.6824 54.1168 -4053.2 ENERGY: 2114 3171.9129 4029.5717 5618.5810 12.9471 -109898.5458 4531.9397 0.0000 0.0000 0.0000 -92533.5933 0.0000 -92533.5933 -92533.5933 0.0000 -4348.0828 -4323.5172 369451.9076 -4348.0828 -4323.5172 LINE MINIMIZER BRACKET: DX 6.27861e-07 5.65075e-07 DU -0.0029002 0.00442489 DUDX -26.9059 -21.0002 -15.6869 PRESSURE: 2115 -4435.8 -61.1363 -84.4703 -61.1363 -4524.9 46.6696 -84.4703 46.6696 -4083.54 GPRESSURE: 2115 -4414.76 -63.7562 -87.6534 -63.9656 -4502.6 49.1624 -86.6845 54.1144 -4053.2 ENERGY: 2115 3171.9096 4029.5676 5618.5810 12.9472 -109898.5415 4531.9384 0.0000 0.0000 0.0000 -92533.5977 0.0000 -92533.5977 -92533.5977 0.0000 -4348.0810 -4323.5227 369451.9076 -4348.0810 -4323.5227 LINE MINIMIZER REDUCING GRADIENT FROM 8510.71 TO 8.51071 PRESSURE: 2116 -4433.08 -60.6568 -87.0869 -60.6568 -4523.41 46.8729 -87.0869 46.8729 -4081.26 GPRESSURE: 2116 -4418.39 -62.7066 -89.252 -63.3562 -4508.97 46.9296 -88.2338 51.7618 -4056.38 ENERGY: 2116 3169.8391 4034.0727 5618.4719 12.8949 -109905.6577 4532.9019 0.0000 0.0000 0.0000 -92537.4771 0.0000 -92537.4771 -92537.4771 0.0000 -4345.9162 -4327.9107 369451.9076 -4345.9162 -4327.9107 PRESSURE: 2117 -4432.22 -60.1087 -89.6578 -60.1087 -4523.86 46.9091 -89.6578 46.9091 -4080.99 GPRESSURE: 2117 -4422.12 -61.5984 -90.8164 -62.6946 -4515.46 44.5598 -89.7394 49.2766 -4059.9 ENERGY: 2117 3169.4280 4039.2640 5618.3929 12.8661 -109912.9909 4534.0711 0.0000 0.0000 0.0000 -92538.9687 0.0000 -92538.9687 -92538.9687 0.0000 -4345.6898 -4332.4957 369451.9076 -4345.6898 -4332.4957 PRESSURE: 2118 -4435.83 -59.0794 -94.7589 -59.0794 -4529.79 46.9827 -94.7589 46.9827 -4085.54 GPRESSURE: 2118 -4429.62 -59.4842 -93.9183 -61.4928 -4528.11 39.9444 -92.7152 44.4195 -4067.04 ENERGY: 2118 3173.5856 4051.7036 5618.3254 12.8786 -109927.6853 4537.0457 0.0000 0.0000 0.0000 -92534.1464 0.0000 -92534.1464 -92534.1464 0.0000 -4350.3879 -4341.5911 369451.9076 -4350.3879 -4341.5911 LINE MINIMIZER BRACKET: DX 0.000610715 0.00122143 DU -1.49161 4.82236 DUDX -4364.15 -214.544 8121.02 PRESSURE: 2119 -4432.23 -60.018 -90.1622 -60.018 -4524.1 46.9107 -90.1622 46.9107 -4081.13 GPRESSURE: 2119 -4422.84 -61.3961 -91.1189 -62.583 -4516.7 44.0847 -90.0303 48.778 -4060.6 ENERGY: 2119 3169.5449 4040.3846 5618.3808 12.8631 -109914.4311 4534.3300 0.0000 0.0000 0.0000 -92538.9277 0.0000 -92538.9277 -92538.9277 0.0000 -4345.8219 -4333.3801 369451.9076 -4345.8219 -4333.3801 LINE MINIMIZER BRACKET: DX 0.000610715 0.000122143 DU -1.49161 0.0409851 DUDX -4364.15 -214.544 616.792 PRESSURE: 2120 -4432.18 -60.0964 -89.7575 -60.0964 -4523.89 46.9122 -89.7575 46.9122 -4081.01 GPRESSURE: 2120 -4422.23 -61.5638 -90.8765 -62.6797 -4515.7 44.4704 -89.7972 49.1811 -4060.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 3169.4456 4039.4804 5618.3905 12.8654 -109913.2575 4534.1209 0.0000 0.0000 0.0000 -92538.9547 0.0000 -92538.9547 -92538.9547 0.0000 -4345.6953 -4332.6536 369451.9076 -4345.6953 -4332.6536 LINE MINIMIZER BRACKET: DX 0.000610715 2.38187e-05 DU -1.49161 0.0140371 DUDX -4364.15 -214.544 -52.3853 PRESSURE: 2121 -4432.22 -60.1087 -89.6578 -60.1087 -4523.86 46.9091 -89.6578 46.9091 -4080.99 GPRESSURE: 2121 -4422.12 -61.5984 -90.8164 -62.6946 -4515.46 44.5598 -89.7394 49.2766 -4059.9 ENERGY: 2121 3169.4280 4039.2640 5618.3929 12.8661 -109912.9909 4534.0711 0.0000 0.0000 0.0000 -92538.9687 0.0000 -92538.9687 -92538.9687 0.0000 -4345.6898 -4332.4957 369451.9076 -4345.6898 -4332.4957 LINE MINIMIZER REDUCING GRADIENT FROM 7874.56 TO 7.87456 PRESSURE: 2122 -4412.85 -58.6609 -88.6085 -58.6609 -4504.07 50.7197 -88.6085 50.7197 -4054.38 GPRESSURE: 2122 -4418.75 -59.9535 -89.0582 -61.5444 -4506.62 46.7566 -88.0083 52.0031 -4052.16 ENERGY: 2122 3164.5106 4041.8311 5618.3000 12.7900 -109914.1923 4534.3542 0.0000 0.0000 0.0000 -92542.4064 0.0000 -92542.4064 -92542.4064 0.0000 -4323.7651 -4325.8460 369451.9076 -4323.7651 -4325.8460 PRESSURE: 2123 -4395.23 -57.2313 -87.5446 -57.2313 -4486.1 54.5309 -87.5446 54.5309 -4029.72 GPRESSURE: 2123 -4415.58 -58.3159 -87.2656 -60.4117 -4498.01 48.9568 -86.2437 54.731 -4044.84 ENERGY: 2123 3161.6079 4045.1224 5618.2339 12.7257 -109915.6188 4534.8153 0.0000 0.0000 0.0000 -92543.1136 0.0000 -92543.1136 -92543.1136 0.0000 -4303.6830 -4319.4755 369451.9076 -4303.6830 -4319.4755 PRESSURE: 2124 -4364.98 -54.4536 -85.3204 -54.4536 -4454.77 62.0569 -85.3204 62.0569 -3985.05 GPRESSURE: 2124 -4409.56 -55.0989 -83.5445 -58.2012 -4480.57 53.2908 -82.561 60.1051 -4030.24 ENERGY: 2124 3161.8420 4053.8806 5618.1832 12.6317 -109918.4166 4536.2924 0.0000 0.0000 0.0000 -92535.5867 0.0000 -92535.5867 -92535.5867 0.0000 -4268.2637 -4306.7924 369451.9076 -4268.2637 -4306.7924 LINE MINIMIZER BRACKET: DX 0.000632173 0.00126435 DU -0.7072 7.52682 DUDX -3300.46 1276.39 10460 PRESSURE: 2125 -4399.74 -57.5995 -87.8026 -57.5995 -4490.74 53.5235 -87.8026 53.5235 -4036.17 GPRESSURE: 2125 -4416.39 -58.7395 -87.7167 -60.7039 -4500.31 48.377 -86.6911 54.0123 -4046.82 ENERGY: 2125 3162.1846 4044.1746 5618.2489 12.7417 -109915.2436 4534.6748 0.0000 0.0000 0.0000 -92543.2191 0.0000 -92543.2191 -92543.2191 0.0000 -4308.8826 -4321.1729 369451.9076 -4308.8826 -4321.1729 LINE MINIMIZER BRACKET: DX 0.000463723 0.00016845 DU -0.8127 0.1055 DUDX -3300.46 56.4055 1276.39 PRESSURE: 2126 -4401 -57.7123 -87.8945 -57.7123 -4492.02 53.2479 -87.8945 53.2479 -4037.93 GPRESSURE: 2126 -4416.61 -58.8685 -87.8617 -60.7957 -4500.93 48.2198 -86.8342 53.816 -4047.33 ENERGY: 2126 3162.3684 4043.9227 5618.2534 12.7462 -109915.1246 4534.6384 0.0000 0.0000 0.0000 -92543.1955 0.0000 -92543.1955 -92543.1955 0.0000 -4310.3174 -4321.6249 369451.9076 -4310.3174 -4321.6249 LINE MINIMIZER BRACKET: DX 4.63723e-05 0.00016845 DU -0.0235713 0.1055 DUDX -279.537 56.4055 1276.39 PRESSURE: 2127 -4399.87 -57.6113 -87.8147 -57.6113 -4490.87 53.4996 -87.8147 53.4996 -4036.35 GPRESSURE: 2127 -4416.41 -58.7529 -87.7336 -60.7134 -4500.38 48.3648 -86.7085 53.9964 -4046.87 ENERGY: 2127 3162.2025 4044.1492 5618.2493 12.7421 -109915.2351 4534.6711 0.0000 0.0000 0.0000 -92543.2208 0.0000 -92543.2208 -92543.2208 0.0000 -4309.0292 -4321.2215 369451.9076 -4309.0292 -4321.2215 LINE MINIMIZER BRACKET: DX 4.17351e-05 4.63723e-06 DU -0.0252987 0.00172741 DUDX -279.537 22.7967 56.4055 PRESSURE: 2128 -4399.99 -57.6217 -87.8206 -57.6217 -4491 53.4724 -87.8206 53.4724 -4036.52 GPRESSURE: 2128 -4416.45 -58.7647 -87.7446 -60.7218 -4500.45 48.349 -86.7192 53.9767 -4046.92 ENERGY: 2128 3162.2187 4044.1264 5618.2497 12.7425 -109915.2343 4534.6678 0.0000 0.0000 0.0000 -92543.2291 0.0000 -92543.2291 -92543.2291 0.0000 -4309.1684 -4321.2729 369451.9076 -4309.1684 -4321.2729 LINE MINIMIZER BRACKET: DX 3.75616e-05 4.17351e-06 DU -0.0336249 0.00832623 DUDX -279.537 -7.40948 22.7967 LINE MINIMIZER REDUCING GRADIENT FROM 9626.74 TO 9.62674 PRESSURE: 2129 -4390.44 -59.5831 -85.3677 -59.5831 -4485.03 53.8967 -85.3677 53.8967 -4034.78 GPRESSURE: 2129 -4414.8 -62.0433 -85.1289 -63.3734 -4499.34 47.3671 -83.9724 53.334 -4053.38 ENERGY: 2129 3158.8423 4046.4885 5618.1730 12.7394 -109919.0385 4535.7683 0.0000 0.0000 0.0000 -92547.0269 0.0000 -92547.0269 -92547.0269 0.0000 -4303.4155 -4322.5051 369451.9076 -4303.4155 -4322.5051 PRESSURE: 2130 -4382.98 -61.61 -82.909 -61.61 -4481.14 54.3652 -82.909 54.3652 -4035.03 GPRESSURE: 2130 -4413.33 -65.3961 -82.459 -66.1072 -4498.31 46.4312 -81.161 52.7152 -4059.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 3157.5529 4049.6117 5618.1241 12.7457 -109922.9519 4537.0836 0.0000 0.0000 0.0000 -92547.8340 0.0000 -92547.8340 -92547.8340 0.0000 -4299.7161 -4323.8613 369451.9076 -4299.7161 -4323.8613 PRESSURE: 2131 -4374.16 -65.8067 -78.1388 -65.8067 -4479.28 55.1809 -78.1388 55.1809 -4041.88 GPRESSURE: 2131 -4410.75 -72.3128 -77.1009 -71.7925 -4496.13 44.4038 -75.5143 51.313 -4073.83 ENERGY: 2131 3161.2553 4058.1391 5618.1100 12.7859 -109931.1045 4540.3952 0.0000 0.0000 0.0000 -92540.4190 0.0000 -92540.4190 -92540.4190 0.0000 -4298.4429 -4326.9000 369451.9076 -4298.4429 -4326.9000 LINE MINIMIZER BRACKET: DX 0.00055835 0.0011167 DU -0.807081 7.41495 DUDX -4236.23 1173.47 12075.8 PRESSURE: 2132 -4384.44 -61.1618 -83.4804 -61.1618 -4481.85 54.2798 -83.4804 54.2798 -4034.8 GPRESSURE: 2132 -4413.62 -64.6499 -83.0794 -65.4994 -4498.55 46.66 -81.8145 52.8747 -4058.47 ENERGY: 2132 3157.6602 4048.8458 5618.1326 12.7435 -109922.0634 4536.7698 0.0000 0.0000 0.0000 -92547.9115 0.0000 -92547.9115 -92547.9115 0.0000 -4300.3646 -4323.5445 369451.9076 -4300.3646 -4323.5445 LINE MINIMIZER BRACKET: DX 0.00043326 0.00012509 DU -0.88461 0.0775283 DUDX -4236.23 -40.5252 1173.47 PRESSURE: 2133 -4384.28 -61.209 -83.4336 -61.209 -4481.77 54.2869 -83.4336 54.2869 -4034.83 GPRESSURE: 2133 -4413.58 -64.7266 -83.0267 -65.5615 -4498.52 46.6349 -81.7588 52.8576 -4058.62 ENERGY: 2133 3157.6447 4048.9207 5618.1317 12.7437 -109922.1481 4536.8007 0.0000 0.0000 0.0000 -92547.9066 0.0000 -92547.9066 -92547.9066 0.0000 -4300.2909 -4323.5719 369451.9076 -4300.2909 -4323.5719 LINE MINIMIZER BRACKET: DX 0.00043326 1.2509e-05 DU -0.88461 0.00486562 DUDX -4236.23 -40.5252 80.983 PRESSURE: 2134 -4384.43 -61.1636 -83.474 -61.1636 -4481.84 54.2797 -83.474 54.2797 -4034.8 GPRESSURE: 2134 -4413.62 -64.6548 -83.0724 -65.5029 -4498.54 46.6567 -81.8072 52.8722 -4058.48 ENERGY: 2134 3157.6586 4048.8533 5618.1325 12.7435 -109922.0713 4536.7729 0.0000 0.0000 0.0000 -92547.9104 0.0000 -92547.9104 -92547.9104 0.0000 -4300.3565 -4323.5466 369451.9076 -4300.3565 -4323.5466 LINE MINIMIZER BRACKET: DX 0.00043326 1.2509e-06 DU -0.88461 0.00106549 DUDX -4236.23 -40.5252 -28.3817 PRESSURE: 2135 -4384.44 -61.1618 -83.4804 -61.1618 -4481.85 54.2798 -83.4804 54.2798 -4034.8 GPRESSURE: 2135 -4413.62 -64.6499 -83.0794 -65.4994 -4498.55 46.66 -81.8145 52.8747 -4058.47 ENERGY: 2135 3157.6602 4048.8458 5618.1326 12.7435 -109922.0634 4536.7698 0.0000 0.0000 0.0000 -92547.9115 0.0000 -92547.9115 -92547.9115 0.0000 -4300.3646 -4323.5445 369451.9076 -4300.3646 -4323.5445 LINE MINIMIZER REDUCING GRADIENT FROM 9084.5 TO 9.0845 PRESSURE: 2136 -4392.49 -61.1621 -84.8412 -61.1621 -4487.98 51.5307 -84.8412 51.5307 -4040.74 GPRESSURE: 2136 -4411.31 -64.1028 -82.7045 -64.4666 -4497.92 45.7992 -81.7682 51.7016 -4055.61 ENERGY: 2136 3159.8396 4049.6821 5617.9719 12.7687 -109930.3908 4538.2003 0.0000 0.0000 0.0000 -92551.9281 0.0000 -92551.9281 -92551.9281 0.0000 -4307.0680 -4321.6125 369451.9076 -4307.0680 -4321.6125 PRESSURE: 2137 -4402.43 -61.1675 -86.2345 -61.1675 -4495.92 48.7023 -86.2345 48.7023 -4048.64 GPRESSURE: 2137 -4409.07 -63.58 -82.321 -63.4502 -4497.18 44.8282 -81.7104 50.406 -4052.95 ENERGY: 2137 3163.6487 4051.1030 5617.8374 12.8098 -109938.8157 4539.8384 0.0000 0.0000 0.0000 -92553.5783 0.0000 -92553.5783 -92553.5783 0.0000 -4315.6660 -4319.7349 369451.9076 -4315.6660 -4319.7349 PRESSURE: 2138 -4428.04 -61.1298 -89.1803 -61.1298 -4517.59 43.2622 -89.1803 43.2622 -4069.91 GPRESSURE: 2138 -4404.82 -62.5103 -81.576 -61.4016 -4495.69 43.0067 -81.5962 47.8976 -4047.85 ENERGY: 2138 3176.1897 4055.6983 5617.6475 12.9394 -109955.9605 4543.7792 0.0000 0.0000 0.0000 -92549.7064 0.0000 -92549.7064 -92549.7064 0.0000 -4338.5135 -4316.1236 369451.9076 -4338.5135 -4316.1236 LINE MINIMIZER BRACKET: DX 0.000572696 0.00114539 DU -1.65018 3.87197 DUDX -4940.79 -770.811 7673.62 PRESSURE: 2139 -4404.64 -61.1479 -86.5356 -61.1479 -4497.79 48.1524 -86.5356 48.1524 -4050.4 GPRESSURE: 2139 -4408.62 -63.4545 -82.2582 -63.2254 -4497.08 44.6487 -81.7135 50.1565 -4052.38 ENERGY: 2139 3164.6067 4051.4574 5617.8137 12.8199 -109940.5078 4540.1919 0.0000 0.0000 0.0000 -92553.6182 0.0000 -92553.6182 -92553.6182 0.0000 -4317.6073 -4319.3619 369451.9076 -4317.6073 -4319.3619 LINE MINIMIZER BRACKET: DX 0.000114539 0.00103085 DU -0.0399152 3.91189 DUDX -770.811 67.0017 7673.62 PRESSURE: 2140 -4404.4 -61.1576 -86.5088 -61.1576 -4497.58 48.2035 -86.5088 48.2035 -4050.22 GPRESSURE: 2140 -4408.66 -63.4744 -82.2675 -63.2549 -4497.06 44.6633 -81.717 50.1776 -4052.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 3164.5079 4051.4209 5617.8160 12.8189 -109940.3279 4540.1561 0.0000 0.0000 0.0000 -92553.6080 0.0000 -92553.6080 -92553.6080 0.0000 -4317.3988 -4319.3886 369451.9076 -4317.3988 -4319.3886 LINE MINIMIZER BRACKET: DX 1.14539e-05 0.00103085 DU -0.0102013 3.91189 DUDX -16.7502 67.0017 7673.62 PRESSURE: 2141 -4404.61 -61.1473 -86.5329 -61.1473 -4497.77 48.158 -86.5329 48.158 -4050.38 GPRESSURE: 2141 -4408.63 -63.455 -82.2591 -63.2269 -4497.08 44.6506 -81.7138 50.159 -4052.39 ENERGY: 2141 3164.5968 4051.4537 5617.8139 12.8198 -109940.4911 4540.1883 0.0000 0.0000 0.0000 -92553.6185 0.0000 -92553.6185 -92553.6185 0.0000 -4317.5878 -4319.3659 369451.9076 -4317.5878 -4319.3659 LINE MINIMIZER BRACKET: DX 1.03085e-05 1.14539e-06 DU -0.010501 0.000299704 DUDX -16.7502 58.61 67.0017 PRESSURE: 2142 -4404.59 -61.1456 -86.531 -61.1456 -4497.75 48.1638 -86.531 48.1638 -4050.36 GPRESSURE: 2142 -4408.63 -63.4541 -82.2605 -63.2273 -4497.08 44.6532 -81.7145 50.1623 -4052.4 ENERGY: 2142 3164.5879 4051.4504 5617.8141 12.8197 -109940.4745 4540.1851 0.0000 0.0000 0.0000 -92553.6173 0.0000 -92553.6173 -92553.6173 0.0000 -4317.5687 -4319.3679 369451.9076 -4317.5687 -4319.3679 LINE MINIMIZER BRACKET: DX 1.03085e-06 1.14539e-06 DU -0.00120365 0.000299704 DUDX 51.0698 58.61 67.0017 PRESSURE: 2143 -4404.61 -61.1473 -86.5329 -61.1473 -4497.77 48.158 -86.5329 48.158 -4050.38 GPRESSURE: 2143 -4408.63 -63.455 -82.2591 -63.2269 -4497.08 44.6506 -81.7138 50.159 -4052.39 ENERGY: 2143 3164.5968 4051.4537 5617.8139 12.8198 -109940.4910 4540.1883 0.0000 0.0000 0.0000 -92553.6185 0.0000 -92553.6185 -92553.6185 0.0000 -4317.5878 -4319.3659 369451.9076 -4317.5878 -4319.3659 LINE MINIMIZER REDUCING GRADIENT FROM 9638.07 TO 9.63807 PRESSURE: 2144 -4411.46 -61.7905 -86.7928 -61.7905 -4497.4 49.1822 -86.7928 49.1822 -4045.04 GPRESSURE: 2144 -4410.31 -65.5834 -82.4763 -64.6183 -4493.76 45.3066 -82.8388 51.312 -4043.87 ENERGY: 2144 3166.3666 4048.9958 5617.5849 12.8148 -109944.5328 4541.2454 0.0000 0.0000 0.0000 -92557.5253 0.0000 -92557.5253 -92557.5253 0.0000 -4317.9693 -4315.9805 369451.9076 -4317.9693 -4315.9805 PRESSURE: 2145 -4420.37 -62.5813 -86.9133 -62.5813 -4499.08 50.1258 -86.9133 50.1258 -4041.73 GPRESSURE: 2145 -4412.09 -67.8825 -82.501 -66.1759 -4490.46 45.91 -83.7753 52.388 -4035.53 ENERGY: 2145 3170.0882 4047.2085 5617.3822 12.8244 -109948.6846 4542.5319 0.0000 0.0000 0.0000 -92558.6494 0.0000 -92558.6494 -92558.6494 0.0000 -4320.3939 -4312.6949 369451.9076 -4320.3939 -4312.6949 PRESSURE: 2146 -4444.02 -64.0443 -87.2704 -64.0443 -4508.42 52.045 -87.2704 52.045 -4041.27 GPRESSURE: 2146 -4415.64 -72.4353 -82.5263 -69.2627 -4483.74 47.1984 -85.5976 54.5654 -4019.46 ENERGY: 2146 3183.4092 4045.6441 5617.0559 12.8874 -109957.2351 4545.8480 0.0000 0.0000 0.0000 -92552.3905 0.0000 -92552.3905 -92552.3905 0.0000 -4331.2374 -4306.2825 369451.9076 -4331.2374 -4306.2825 LINE MINIMIZER BRACKET: DX 0.000547507 0.00109501 DU -1.12412 6.25893 DUDX -4537.7 588.841 10955.4 PRESSURE: 2147 -4419.25 -62.4714 -86.8978 -62.4714 -4498.79 50.0224 -86.8978 50.0224 -4041.98 GPRESSURE: 2147 -4411.86 -67.6033 -82.4972 -65.9785 -4490.83 45.8435 -83.6715 52.2712 -4036.43 ENERGY: 2147 3169.5767 4047.3745 5617.4035 12.8226 -109948.1995 4542.3768 0.0000 0.0000 0.0000 -92558.6455 0.0000 -92558.6455 -92558.6455 0.0000 -4320.0051 -4313.0393 369451.9076 -4320.0051 -4313.0393 LINE MINIMIZER BRACKET: DX 6.10134e-05 0.00109501 DU -0.00398055 6.25893 DUDX 16.0394 588.841 10955.4 PRESSURE: 2148 -4420.37 -62.5813 -86.9133 -62.5813 -4499.08 50.1258 -86.9133 50.1258 -4041.73 GPRESSURE: 2148 -4412.09 -67.8825 -82.501 -66.1759 -4490.46 45.91 -83.7753 52.388 -4035.53 ENERGY: 2148 3170.0882 4047.2085 5617.3822 12.8244 -109948.6846 4542.5319 0.0000 0.0000 0.0000 -92558.6494 0.0000 -92558.6494 -92558.6494 0.0000 -4320.3939 -4312.6949 369451.9076 -4320.3939 -4312.6949 LINE MINIMIZER REDUCING GRADIENT FROM 9486.61 TO 9.48661 PRESSURE: 2149 -4416.41 -64.0595 -84.4954 -64.0595 -4496.42 49.7793 -84.4954 49.7793 -4051.02 GPRESSURE: 2149 -4412.91 -72.3681 -82.1487 -69.0656 -4491.39 44.8476 -85.3734 50.4166 -4046.62 ENERGY: 2149 3167.8482 4042.4845 5617.2131 12.8738 -109946.7467 4544.1192 0.0000 0.0000 0.0000 -92562.2079 0.0000 -92562.2079 -92562.2079 0.0000 -4321.2851 -4316.9738 369451.9076 -4321.2851 -4316.9738 PRESSURE: 2150 -4414.57 -65.6057 -82.0831 -65.6057 -4495.86 49.2168 -82.0831 49.2168 -4062.49 GPRESSURE: 2150 -4413.83 -76.9288 -81.7425 -72.0305 -4492.32 43.6034 -86.9133 48.2389 -4057.96 TIMING: 2150 CPU: 24.3234, 0.0109927/step Wall: 24.3234, 0.0109927/step, 0.00564902 hours remaining, 3791.773438 MB of memory 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 3167.7293 4038.4828 5617.0701 12.9345 -109944.9441 4545.9555 0.0000 0.0000 0.0000 -92562.7719 0.0000 -92562.7719 -92562.7719 0.0000 -4324.3044 -4321.3713 369451.9076 -4324.3044 -4321.3713 PRESSURE: 2151 -4416.74 -68.8348 -77.2631 -68.8348 -4500.59 48.1619 -77.2631 48.1619 -4091.54 GPRESSURE: 2151 -4415.47 -86.2387 -80.756 -78.1456 -4493.73 41.2526 -89.7975 44.0004 -4081.03 ENERGY: 2151 3173.8638 4032.6488 5616.8626 13.0907 -109941.3851 4550.4416 0.0000 0.0000 0.0000 -92554.4776 0.0000 -92554.4776 -92554.4776 0.0000 -4336.2888 -4330.0763 369451.9076 -4336.2888 -4330.0763 LINE MINIMIZER BRACKET: DX 0.000533288 0.00106658 DU -0.563906 8.29427 DUDX -3809.35 1893.36 13419 PRESSURE: 2152 -4414.84 -65.0645 -82.8684 -65.0645 -4495.8 49.3859 -82.8684 49.3859 -4058.6 GPRESSURE: 2152 -4413.44 -75.4176 -81.8909 -71.0318 -4492.01 43.9883 -86.4396 48.9252 -4054.32 ENERGY: 2152 3167.5363 4039.6880 5617.1131 12.9138 -109945.4842 4545.3383 0.0000 0.0000 0.0000 -92562.8948 0.0000 -92562.8948 -92562.8948 0.0000 -4323.0804 -4319.9248 369451.9076 -4323.0804 -4319.9248 LINE MINIMIZER BRACKET: DX 0.000362196 0.000171092 DU -0.686839 0.122934 DUDX -3809.35 60.1316 1893.36 PRESSURE: 2153 -4414.98 -64.9632 -83.023 -64.9632 -4495.8 49.4209 -83.023 49.4209 -4057.81 GPRESSURE: 2153 -4413.41 -75.1109 -81.91 -70.8338 -4491.93 44.0717 -86.3258 49.0703 -4053.56 ENERGY: 2153 3167.5235 4039.9526 5617.1226 12.9095 -109945.6140 4545.2111 0.0000 0.0000 0.0000 -92562.8947 0.0000 -92562.8947 -92562.8947 0.0000 -4322.8635 -4319.6337 369451.9076 -4322.8635 -4319.6337 LINE MINIMIZER BRACKET: DX 3.62196e-05 0.000171092 DU -4.67657e-05 0.122934 DUDX -327.471 60.1316 1893.36 LINE MINIMIZER REDUCING GRADIENT FROM 8439.4 TO 8.4394 PRESSURE: 2154 -4411.83 -64.1425 -79.7622 -64.1425 -4491.81 45.7855 -79.7622 45.7855 -4049.87 GPRESSURE: 2154 -4412.05 -73.5042 -79.1879 -68.8247 -4488.36 42.152 -85.7558 45.5735 -4047 ENERGY: 2154 3165.6757 4034.9626 5617.0155 12.8661 -109943.7957 4546.7041 0.0000 0.0000 0.0000 -92566.5716 0.0000 -92566.5716 -92566.5716 0.0000 -4317.8374 -4315.8045 369451.9076 -4317.8374 -4315.8045 PRESSURE: 2155 -4410.33 -63.2995 -76.4995 -63.2995 -4489.56 42.1217 -76.4995 42.1217 -4043.66 GPRESSURE: 2155 -4410.72 -71.8887 -76.3971 -66.8008 -4484.77 40.179 -85.1257 42.029 -4040.6 ENERGY: 2155 3165.4772 4030.6324 5616.9359 12.8388 -109942.0630 4548.3959 0.0000 0.0000 0.0000 -92567.7829 0.0000 -92567.7829 -92567.7829 0.0000 -4314.5185 -4312.0300 369451.9076 -4314.5185 -4312.0300 PRESSURE: 2156 -4412.42 -61.535 -70.301 -61.535 -4490.31 34.9328 -70.301 34.9328 -4035.97 GPRESSURE: 2156 -4408.25 -68.6353 -70.949 -62.7155 -4477.63 36.3338 -83.9706 34.9864 -4027.78 ENERGY: 2156 3170.0303 4023.9584 5616.8584 12.8322 -109938.7965 4552.4221 0.0000 0.0000 0.0000 -92562.6951 0.0000 -92562.6951 -92562.6951 0.0000 -4312.8984 -4304.5540 369451.9076 -4312.8984 -4304.5540 LINE MINIMIZER BRACKET: DX 0.000586721 0.00117344 DU -1.21129 5.08781 DUDX -4226.65 3.15745 8538.48 PRESSURE: 2157 -4410.39 -63.3628 -76.8275 -63.3628 -4489.71 42.4705 -76.8275 42.4705 -4044.17 GPRESSURE: 2157 -4410.83 -72.0281 -76.6793 -66.9815 -4485.13 40.3585 -85.1947 42.3657 -4041.19 ENERGY: 2157 3165.4228 4031.0357 5616.9426 12.8408 -109942.2144 4548.2175 0.0000 0.0000 0.0000 -92567.7550 0.0000 -92567.7550 -92567.7550 0.0000 -4314.7550 -4312.3858 369451.9076 -4314.7550 -4312.3858 LINE MINIMIZER BRACKET: DX 5.86721e-05 0.00117344 DU -0.0278777 5.08781 DUDX -420.798 3.15745 8538.48 PRESSURE: 2158 -4410.34 -63.3078 -76.5257 -63.3078 -4489.58 42.1541 -76.5257 42.1541 -4043.71 GPRESSURE: 2158 -4410.74 -71.9043 -76.4192 -66.8212 -4484.8 40.1946 -85.1262 42.0608 -4040.66 ENERGY: 2158 3165.4710 4030.6724 5616.9366 12.8389 -109942.0796 4548.3780 0.0000 0.0000 0.0000 -92567.7827 0.0000 -92567.7827 -92567.7827 0.0000 -4314.5430 -4312.0672 369451.9076 -4314.5430 -4312.0672 LINE MINIMIZER BRACKET: DX 5.86721e-06 0.00117344 DU -0.000163117 5.08781 DUDX -39.2615 3.15745 8538.48 PRESSURE: 2159 -4410.33 -63.2996 -76.5028 -63.2996 -4489.56 42.1253 -76.5028 42.1253 -4043.67 GPRESSURE: 2159 -4410.72 -71.8895 -76.3999 -66.8021 -4484.77 40.181 -85.1264 42.0325 -4040.61 ENERGY: 2159 3165.4765 4030.6364 5616.9360 12.8388 -109942.0651 4548.3941 0.0000 0.0000 0.0000 -92567.7834 0.0000 -92567.7834 -92567.7834 0.0000 -4314.5214 -4312.0342 369451.9076 -4314.5214 -4312.0342 LINE MINIMIZER BRACKET: DX 5.28049e-06 5.86721e-07 DU -0.000606469 0.000443353 DUDX -39.2615 -1.09193 3.15745 LINE MINIMIZER REDUCING GRADIENT FROM 8244.23 TO 8.24423 PRESSURE: 2160 -4426.59 -66.1421 -74.7864 -66.1421 -4497.17 41.6056 -74.7864 41.6056 -4044.44 GPRESSURE: 2160 -4416.05 -72.6386 -74.2032 -68.3661 -4483.47 38.5585 -82.8851 41.6212 -4031.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 3168.9211 4029.1028 5616.8265 12.7707 -109948.5350 4549.8504 0.0000 0.0000 0.0000 -92571.0635 0.0000 -92571.0635 -92571.0635 0.0000 -4322.7345 -4310.2303 369451.9076 -4322.7345 -4310.2303 PRESSURE: 2161 -4444.51 -68.9271 -72.9919 -68.9271 -4506.64 41.1093 -72.9919 41.1093 -4046.78 GPRESSURE: 2161 -4421.39 -73.3592 -71.8558 -69.8852 -4482.31 36.9276 -80.4841 41.1909 -4021.75 ENERGY: 2161 3174.3467 4028.2503 5616.7407 12.7170 -109955.0632 4551.5156 0.0000 0.0000 0.0000 -92571.4929 0.0000 -92571.4929 -92571.4929 0.0000 -4332.6430 -4308.4845 369451.9076 -4332.6430 -4308.4845 PRESSURE: 2162 -4485.68 -74.4973 -69.5336 -74.4973 -4530.64 39.994 -69.5336 39.994 -4056.59 GPRESSURE: 2162 -4432.54 -74.8333 -67.0727 -72.9582 -4479.84 33.4383 -75.5968 40.0763 -4003.43 ENERGY: 2162 3191.1533 4028.5969 5616.6404 12.6528 -109968.4143 4555.5174 0.0000 0.0000 0.0000 -92563.8534 0.0000 -92563.8534 -92563.8534 0.0000 -4357.6346 -4305.2704 369451.9076 -4357.6346 -4305.2704 LINE MINIMIZER BRACKET: DX 0.000576136 0.00115227 DU -0.429435 7.63953 DUDX -3336.85 1593.24 11543.8 PRESSURE: 2163 -4438.18 -68.0015 -73.6245 -68.0015 -4503.19 41.2598 -73.6245 41.2598 -4045.8 GPRESSURE: 2163 -4419.53 -73.1343 -72.6859 -69.3878 -4482.68 37.4703 -81.3341 41.324 -4024.95 ENERGY: 2163 3172.2759 4028.4641 5616.7673 12.7337 -109952.8112 4550.9242 0.0000 0.0000 0.0000 -92571.6460 0.0000 -92571.6460 -92571.6460 0.0000 -4329.0552 -4309.0508 369451.9076 -4329.0552 -4309.0508 LINE MINIMIZER BRACKET: DX 0.000379882 0.000196254 DU -0.582492 0.153058 DUDX -3336.85 -89.0938 1593.24 PRESSURE: 2164 -4438.78 -68.0904 -73.5593 -68.0904 -4503.51 41.2501 -73.5593 41.2501 -4045.88 GPRESSURE: 2164 -4419.69 -73.1524 -72.6014 -69.4336 -4482.63 37.4217 -81.2473 41.3157 -4024.62 ENERGY: 2164 3172.4726 4028.4391 5616.7645 12.7320 -109953.0236 4550.9822 0.0000 0.0000 0.0000 -92571.6331 0.0000 -92571.6331 -92571.6331 0.0000 -4329.3920 -4308.9805 369451.9076 -4329.3920 -4308.9805 LINE MINIMIZER BRACKET: DX 0.000379882 1.96254e-05 DU -0.582492 0.012877 DUDX -3336.85 -89.0938 78.9981 PRESSURE: 2165 -4438.23 -68.0066 -73.6151 -68.0066 -4503.22 41.2561 -73.6151 41.2561 -4045.8 GPRESSURE: 2165 -4419.54 -73.1323 -72.6748 -69.3886 -4482.67 37.4624 -81.3226 41.3205 -4024.91 ENERGY: 2165 3172.2955 4028.4616 5616.7670 12.7335 -109952.8276 4550.9300 0.0000 0.0000 0.0000 -92571.6400 0.0000 -92571.6400 -92571.6400 0.0000 -4329.0837 -4309.0388 369451.9076 -4329.0837 -4309.0388 LINE MINIMIZER BRACKET: DX 0.000379882 1.96254e-06 DU -0.582492 0.00595264 DUDX -3336.85 -89.0938 -72.2705 PRESSURE: 2166 -4438.18 -68.0015 -73.6245 -68.0015 -4503.19 41.2598 -73.6245 41.2598 -4045.8 GPRESSURE: 2166 -4419.53 -73.1343 -72.6859 -69.3878 -4482.68 37.4703 -81.3341 41.324 -4024.95 ENERGY: 2166 3172.2759 4028.4641 5616.7673 12.7337 -109952.8112 4550.9242 0.0000 0.0000 0.0000 -92571.6460 0.0000 -92571.6460 -92571.6460 0.0000 -4329.0552 -4309.0508 369451.9076 -4329.0552 -4309.0508 LINE MINIMIZER REDUCING GRADIENT FROM 8471.18 TO 8.47118 PRESSURE: 2167 -4444.75 -69.6009 -73.7834 -69.6009 -4505.16 43.5768 -73.7834 43.5768 -4066.11 GPRESSURE: 2167 -4417.99 -73.6092 -73.2158 -70.3123 -4477.68 38.6292 -80.8516 43.8191 -4035.85 ENERGY: 2167 3175.3965 4029.5774 5616.6283 12.7465 -109961.8160 4552.3400 0.0000 0.0000 0.0000 -92575.1274 0.0000 -92575.1274 -92575.1274 0.0000 -4338.6755 -4310.5090 369451.9076 -4338.6755 -4310.5090 PRESSURE: 2168 -4453 -71.2514 -73.9864 -71.2514 -4508.9 45.803 -73.9864 45.803 -4088.16 GPRESSURE: 2168 -4416.49 -74.1171 -73.741 -71.2655 -4472.73 39.6789 -80.3573 46.2034 -4046.9 ENERGY: 2168 3180.3457 4031.2916 5616.5117 12.7697 -109970.9097 4553.9683 0.0000 0.0000 0.0000 -92576.0227 0.0000 -92576.0227 -92576.0227 0.0000 -4350.0191 -4312.0402 369451.9076 -4350.0191 -4312.0402 PRESSURE: 2169 -4474.41 -74.5107 -74.3806 -74.5107 -4521.43 50.3151 -74.3806 50.3151 -4137.26 GPRESSURE: 2169 -4413.4 -75.0998 -74.6117 -73.1101 -4462.75 41.7984 -79.1969 50.9466 -4069.29 ENERGY: 2169 3195.7389 4036.5307 5616.3460 12.8472 -109989.2319 4557.9036 0.0000 0.0000 0.0000 -92569.8654 0.0000 -92569.8654 -92569.8654 0.0000 -4377.7014 -4315.1475 369451.9076 -4377.7014 -4315.1475 LINE MINIMIZER BRACKET: DX 0.000565885 0.00113177 DU -0.895336 6.15734 DUDX -3890.94 708.815 9988.16 PRESSURE: 2170 -4451.59 -71.0163 -73.957 -71.0163 -4508.25 45.4675 -73.957 45.4675 -4084.6 GPRESSURE: 2170 -4416.69 -74.058 -73.6645 -71.1383 -4473.54 39.5259 -80.4365 45.8464 -4045.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 3179.4605 4030.9870 5616.5282 12.7654 -109969.4908 4553.7021 0.0000 0.0000 0.0000 -92576.0475 0.0000 -92576.0475 -92576.0475 0.0000 -4348.1455 -4311.7921 369451.9076 -4348.1455 -4311.7921 LINE MINIMIZER BRACKET: DX 0.000478346 8.75399e-05 DU -0.920119 0.0247831 DUDX -3890.94 -4.40338 708.815 LINE MINIMIZER REDUCING GRADIENT FROM 9314.9 TO 9.3149 PRESSURE: 2171 -4440.74 -69.5104 -73.2683 -69.5104 -4500.74 43.4042 -73.2683 43.4042 -4071.16 GPRESSURE: 2171 -4414.86 -72.8555 -73.288 -69.9998 -4474.04 38.6703 -80.4308 44.1797 -4042.71 ENERGY: 2171 3176.9566 4032.5009 5616.3889 12.7503 -109973.5500 4555.1783 0.0000 0.0000 0.0000 -92579.7750 0.0000 -92579.7750 -92579.7750 0.0000 -4337.5442 -4310.5402 369451.9076 -4337.5442 -4310.5402 PRESSURE: 2172 -4431.72 -68.0869 -72.5745 -68.0869 -4495.23 41.2449 -72.5745 41.2449 -4059.49 GPRESSURE: 2172 -4413.03 -71.7227 -72.8504 -68.9346 -4474.64 37.7139 -80.3665 42.4006 -4040.29 ENERGY: 2172 3176.0039 4034.6114 5616.2738 12.7469 -109977.7110 4556.8914 0.0000 0.0000 0.0000 -92581.1836 0.0000 -92581.1836 -92581.1836 0.0000 -4328.8126 -4309.3207 369451.9076 -4328.8126 -4309.3207 PRESSURE: 2173 -4419.3 -65.4536 -71.3382 -65.4536 -4490 36.8838 -71.3382 36.8838 -4041.63 GPRESSURE: 2173 -4409.5 -69.6106 -71.9792 -66.9661 -4475.86 35.7472 -80.2424 38.7335 -4035.63 ENERGY: 2173 3178.7513 4040.6252 5616.1162 12.7748 -109986.3918 4561.0721 0.0000 0.0000 0.0000 -92577.0521 0.0000 -92577.0521 -92577.0521 0.0000 -4316.9755 -4306.9989 369451.9076 -4316.9755 -4306.9989 LINE MINIMIZER BRACKET: DX 0.000532507 0.00106501 DU -1.40865 4.13148 DUDX -4935.45 -541.766 8314.83 PRESSURE: 2174 -4430.1 -67.7963 -72.4428 -67.7963 -4494.36 40.836 -72.4428 40.836 -4057.35 GPRESSURE: 2174 -4412.63 -71.4849 -72.7653 -68.714 -4474.76 37.543 -80.3533 42.0648 -4039.78 ENERGY: 2174 3175.9994 4035.1052 5616.2536 12.7476 -109978.5334 4557.2634 0.0000 0.0000 0.0000 -92581.1642 0.0000 -92581.1642 -92581.1642 0.0000 -4327.2669 -4309.0575 369451.9076 -4327.2669 -4309.0575 LINE MINIMIZER BRACKET: DX 0.000532507 0.000106501 DU -1.40865 0.0194076 DUDX -4935.45 -541.766 339.173 PRESSURE: 2175 -4431.13 -67.9691 -72.5128 -67.9691 -4494.91 41.0918 -72.5128 41.0918 -4058.67 GPRESSURE: 2175 -4412.91 -71.6242 -72.8062 -68.844 -4474.7 37.6499 -80.35 42.2753 -4040.09 ENERGY: 2175 3175.9950 4034.7934 5616.2661 12.7471 -109978.0297 4557.0294 0.0000 0.0000 0.0000 -92581.1988 0.0000 -92581.1988 -92581.1988 0.0000 -4328.2376 -4309.2344 369451.9076 -4328.2376 -4309.2344 LINE MINIMIZER BRACKET: DX 3.98475e-05 6.66538e-05 DU -0.0151311 0.0345387 DUDX -541.766 -212.353 339.173 PRESSURE: 2176 -4430.98 -67.942 -72.4938 -67.942 -4494.83 41.0602 -72.4938 41.0602 -4058.48 GPRESSURE: 2176 -4412.87 -71.6024 -72.7914 -68.8228 -4474.71 37.6398 -80.3418 42.25 -4040.05 ENERGY: 2176 3175.9941 4034.8381 5616.2643 12.7471 -109978.1043 4557.0632 0.0000 0.0000 0.0000 -92581.1975 0.0000 -92581.1975 -92581.1975 0.0000 -4328.0962 -4309.2102 369451.9076 -4328.0962 -4309.2102 LINE MINIMIZER BRACKET: DX 3.98475e-05 9.68753e-06 DU -0.0151311 0.00129476 DUDX -541.766 -212.353 -132.274 PRESSURE: 2177 -4431.13 -67.9691 -72.5128 -67.9691 -4494.91 41.0918 -72.5128 41.0918 -4058.67 GPRESSURE: 2177 -4412.91 -71.6242 -72.8062 -68.844 -4474.7 37.6499 -80.35 42.2753 -4040.09 ENERGY: 2177 3175.9950 4034.7934 5616.2661 12.7471 -109978.0297 4557.0294 0.0000 0.0000 0.0000 -92581.1988 0.0000 -92581.1988 -92581.1988 0.0000 -4328.2376 -4309.2344 369451.9076 -4328.2376 -4309.2344 LINE MINIMIZER REDUCING GRADIENT FROM 9170.13 TO 9.17013 PRESSURE: 2178 -4417.44 -68.1976 -72.1525 -68.1976 -4479.52 37.7291 -72.1525 37.7291 -4034.93 GPRESSURE: 2178 -4413.76 -72.3912 -70.8245 -69.4764 -4475.31 35.0647 -78.7823 38.7333 -4031.14 ENERGY: 2178 3169.8467 4037.1112 5616.1734 12.7415 -109979.3582 4558.6483 0.0000 0.0000 0.0000 -92584.8370 0.0000 -92584.8370 -92584.8370 0.0000 -4310.6293 -4306.7387 369451.9076 -4310.6293 -4306.7387 PRESSURE: 2179 -4405.71 -68.3849 -71.7611 -68.3849 -4465.99 34.2924 -71.7611 34.2924 -4012.89 GPRESSURE: 2179 -4414.81 -73.0986 -68.7664 -70.0574 -4475.89 32.3937 -77.1544 35.0844 -4022.24 ENERGY: 2179 3165.5311 4040.0398 5616.1079 12.7462 -109980.7727 4560.4877 0.0000 0.0000 0.0000 -92585.8600 0.0000 -92585.8600 -92585.8600 0.0000 -4294.8641 -4304.3131 369451.9076 -4294.8641 -4304.3131 PRESSURE: 2180 -4387.56 -68.5362 -70.7815 -68.5362 -4444.94 27.2995 -70.7815 27.2995 -3973.65 GPRESSURE: 2180 -4416.86 -74.2384 -64.3772 -70.9482 -4477.41 26.8615 -73.6172 27.5595 -4004.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 3162.4001 4047.7274 5616.0592 12.7859 -109983.7515 4564.8646 0.0000 0.0000 0.0000 -92579.9144 0.0000 -92579.9144 -92579.9144 0.0000 -4268.7167 -4299.5134 369451.9076 -4268.7167 -4299.5134 LINE MINIMIZER BRACKET: DX 0.000538726 0.00107745 DU -1.02296 5.94556 DUDX -4310.34 561.746 10361.5 PRESSURE: 2181 -4407.02 -68.3795 -71.8231 -68.3795 -4467.46 34.6987 -71.8231 34.6987 -4015.32 GPRESSURE: 2181 -4414.75 -73.0342 -69.0216 -70.0082 -4475.85 32.7136 -77.3606 35.5178 -4023.25 ENERGY: 2181 3165.9311 4039.6746 5616.1140 12.7451 -109980.6347 4560.2663 0.0000 0.0000 0.0000 -92585.9035 0.0000 -92585.9035 -92585.9035 0.0000 -4296.5999 -4304.6148 369451.9076 -4296.5999 -4304.6148 LINE MINIMIZER BRACKET: DX 0.000477232 6.14949e-05 DU -1.06645 0.043488 DUDX -4310.34 5.0076 561.746 LINE MINIMIZER REDUCING GRADIENT FROM 9450.8 TO 9.4508 PRESSURE: 2182 -4399.34 -67.646 -73.9696 -67.646 -4454 35.0805 -73.9696 35.0805 -4019.53 GPRESSURE: 2182 -4409.7 -71.8706 -69.5425 -68.1364 -4466.41 34.8759 -76.4149 36.9403 -4028.21 ENERGY: 2182 3163.0645 4043.3052 5615.9613 12.7895 -109986.4579 4561.8944 0.0000 0.0000 0.0000 -92589.4430 0.0000 -92589.4430 -92589.4430 0.0000 -4290.9548 -4301.4382 369451.9076 -4290.9548 -4301.4382 PRESSURE: 2183 -4393.57 -66.9277 -76.1404 -66.9277 -4442.64 35.542 -76.1404 35.542 -4025.56 GPRESSURE: 2183 -4404.72 -70.6951 -70.0949 -66.2509 -4457.13 37.1134 -75.4948 38.4209 -4033.26 ENERGY: 2183 3162.0508 4047.5224 5615.8337 12.8457 -109992.3981 4563.7437 0.0000 0.0000 0.0000 -92590.4018 0.0000 -92590.4018 -92590.4018 0.0000 -4287.2567 -4298.3690 369451.9076 -4287.2567 -4298.3690 PRESSURE: 2184 -4387.91 -65.7329 -80.5105 -65.7329 -4425.6 36.204 -80.5105 36.204 -4043.51 GPRESSURE: 2184 -4395.08 -68.4901 -71.2224 -62.6269 -4438.49 41.2792 -73.6608 41.0649 -4043.99 ENERGY: 2184 3165.5939 4057.7201 5615.6543 12.9933 -110004.6339 4568.1409 0.0000 0.0000 0.0000 -92584.5313 0.0000 -92584.5313 -92584.5313 0.0000 -4285.6738 -4292.5178 369451.9076 -4285.6738 -4292.5178 LINE MINIMIZER BRACKET: DX 0.00051999 0.00103998 DU -0.958755 5.87047 DUDX -4427.35 613.566 10774.6 PRESSURE: 2185 -4394.21 -66.9926 -75.8668 -66.9926 -4443.95 35.4967 -75.8668 35.4967 -4024.69 GPRESSURE: 2185 -4405.36 -70.8181 -70.025 -66.4625 -4458.29 36.8448 -75.6069 38.2502 -4032.61 ENERGY: 2185 3162.0761 4046.9639 5615.8482 12.8380 -109991.6581 4563.5004 0.0000 0.0000 0.0000 -92590.4314 0.0000 -92590.4314 -92590.4314 0.0000 -4287.6207 -4298.7539 369451.9076 -4287.6207 -4298.7539 LINE MINIMIZER BRACKET: DX 0.000455073 6.49169e-05 DU -0.988402 0.0296461 DUDX -4427.35 -16.7164 613.566 PRESSURE: 2186 -4394.15 -66.9793 -75.8989 -66.9793 -4443.83 35.5053 -75.8989 35.5053 -4024.77 GPRESSURE: 2186 -4405.3 -70.7987 -70.0372 -66.4354 -4458.19 36.8766 -75.601 38.271 -4032.67 ENERGY: 2186 3162.0722 4047.0193 5615.8468 12.8388 -109991.7340 4563.5246 0.0000 0.0000 0.0000 -92590.4323 0.0000 -92590.4323 -92590.4323 0.0000 -4287.5851 -4298.7174 369451.9076 -4287.5851 -4298.7174 LINE MINIMIZER BRACKET: DX 6.49169e-06 5.84252e-05 DU -0.000891689 0.0305378 DUDX -16.7164 46.2266 613.566 PRESSURE: 2187 -4394.16 -66.9817 -75.8945 -66.9817 -4443.84 35.5014 -75.8945 35.5014 -4024.76 GPRESSURE: 2187 -4405.31 -70.8018 -70.0354 -66.4396 -4458.2 36.8701 -75.6015 38.2655 -4032.66 ENERGY: 2187 3162.0727 4047.0123 5615.8469 12.8387 -109991.7224 4563.5215 0.0000 0.0000 0.0000 -92590.4301 0.0000 -92590.4301 -92590.4301 0.0000 -4287.5873 -4298.7198 369451.9076 -4287.5873 -4298.7198 LINE MINIMIZER BRACKET: DX 8.17301e-07 5.84252e-05 DU -0.00219955 0.0305378 DUDX 38.2967 46.2266 613.566 PRESSURE: 2188 -4394.15 -66.9793 -75.8989 -66.9793 -4443.83 35.5053 -75.8989 35.5053 -4024.77 GPRESSURE: 2188 -4405.3 -70.7987 -70.0372 -66.4354 -4458.19 36.8766 -75.601 38.271 -4032.67 ENERGY: 2188 3162.0722 4047.0193 5615.8468 12.8388 -109991.7341 4563.5246 0.0000 0.0000 0.0000 -92590.4324 0.0000 -92590.4324 -92590.4324 0.0000 -4287.5851 -4298.7174 369451.9076 -4287.5851 -4298.7174 LINE MINIMIZER REDUCING GRADIENT FROM 9390.38 TO 9.39038 PRESSURE: 2189 -4403.33 -67.2127 -76.5086 -67.2127 -4455.85 35.8085 -76.5086 35.8085 -4025.67 GPRESSURE: 2189 -4407.9 -71.458 -70.3819 -66.6998 -4462.78 38.133 -73.7623 38.4401 -4030.2 ENERGY: 2189 3164.5909 4050.0820 5615.6072 12.7972 -110002.4780 4565.3625 0.0000 0.0000 0.0000 -92594.0381 0.0000 -92594.0381 -92594.0381 0.0000 -4294.9497 -4300.2927 369451.9076 -4294.9497 -4300.2927 PRESSURE: 2190 -4414.63 -67.3986 -77.2079 -67.3986 -4469.85 36.1458 -77.2079 36.1458 -4028.46 GPRESSURE: 2190 -4410.78 -72.053 -70.7841 -66.9057 -4467.44 39.3999 -71.9881 38.6163 -4027.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 3168.8247 4053.7100 5615.3909 12.7721 -110013.3917 4567.4071 0.0000 0.0000 0.0000 -92595.2868 0.0000 -92595.2868 -92595.2868 0.0000 -4304.3113 -4302.0345 369451.9076 -4304.3113 -4302.0345 PRESSURE: 2191 -4442.76 -67.6763 -78.5229 -67.6763 -4503.63 36.7988 -78.5229 36.7988 -4039.33 GPRESSURE: 2191 -4416.53 -73.0875 -71.4467 -67.1597 -4476.82 41.8477 -68.2916 38.84 -4023.29 ENERGY: 2191 3182.4602 4062.6627 5615.0278 12.7710 -110035.3209 4572.1481 0.0000 0.0000 0.0000 -92590.2510 0.0000 -92590.2510 -92590.2510 0.0000 -4328.5729 -4305.5462 369451.9076 -4328.5729 -4305.5462 LINE MINIMIZER BRACKET: DX 0.000516865 0.00103373 DU -1.24868 5.03578 DUDX -4665.79 79.5846 9654.87 PRESSURE: 2192 -4413.44 -67.3518 -77.152 -67.3518 -4468.37 36.1352 -77.152 36.1352 -4028.11 GPRESSURE: 2192 -4410.52 -71.9641 -70.7587 -66.8591 -4466.99 39.2965 -72.1801 38.6225 -4028.13 ENERGY: 2192 3168.3240 4053.3217 5615.4115 12.7739 -110012.3149 4567.1932 0.0000 0.0000 0.0000 -92595.2907 0.0000 -92595.2907 -92595.2907 0.0000 -4303.3088 -4301.8774 369451.9076 -4303.3088 -4301.8774 LINE MINIMIZER BRACKET: DX 0.000465178 5.16865e-05 DU -1.25251 0.00383144 DUDX -4665.79 -395.948 79.5846 PRESSURE: 2193 -4413.94 -67.3785 -77.1823 -67.3785 -4468.97 36.1325 -77.1823 36.1325 -4028.25 GPRESSURE: 2193 -4410.64 -72.0087 -70.7772 -66.8858 -4467.16 39.3332 -72.1063 38.6129 -4028.02 ENERGY: 2193 3168.5328 4053.4845 5615.4028 12.7731 -110012.7612 4567.2830 0.0000 0.0000 0.0000 -92595.2849 0.0000 -92595.2849 -92595.2849 0.0000 -4303.7212 -4301.9364 369451.9076 -4303.7212 -4301.9364 LINE MINIMIZER BRACKET: DX 0.000465178 2.17679e-05 DU -1.25251 0.00575705 DUDX -4665.79 -395.948 -195.717 PRESSURE: 2194 -4413.44 -67.3518 -77.152 -67.3518 -4468.37 36.1352 -77.152 36.1352 -4028.11 GPRESSURE: 2194 -4410.52 -71.9641 -70.7587 -66.8591 -4466.99 39.2965 -72.1801 38.6225 -4028.13 ENERGY: 2194 3168.3240 4053.3217 5615.4115 12.7739 -110012.3149 4567.1932 0.0000 0.0000 0.0000 -92595.2907 0.0000 -92595.2907 -92595.2907 0.0000 -4303.3088 -4301.8774 369451.9076 -4303.3088 -4301.8774 LINE MINIMIZER REDUCING GRADIENT FROM 9091.35 TO 9.09135 PRESSURE: 2195 -4414.72 -67.0803 -75.7897 -67.0803 -4472.45 37.4318 -75.7897 37.4318 -4023.37 GPRESSURE: 2195 -4411.42 -71.5469 -69.0138 -66.9589 -4469.46 38.9732 -69.7884 37.6345 -4024.32 ENERGY: 2195 3169.0548 4052.9987 5615.1896 12.7233 -110017.7999 4568.9427 0.0000 0.0000 0.0000 -92598.8907 0.0000 -92598.8907 -92598.8907 0.0000 -4303.5150 -4301.7348 369451.9076 -4303.5150 -4301.7348 PRESSURE: 2196 -4417.79 -66.7191 -74.4984 -66.7191 -4478.41 38.7083 -74.4984 38.7083 -4020.57 GPRESSURE: 2196 -4412.42 -70.9979 -67.3187 -66.9313 -4472.06 38.6215 -67.451 36.6078 -4020.82 ENERGY: 2196 3171.4708 4053.2444 5614.9921 12.6876 -110023.4455 4570.8700 0.0000 0.0000 0.0000 -92600.1805 0.0000 -92600.1805 -92600.1805 0.0000 -4305.5899 -4301.7677 369451.9076 -4305.5899 -4301.7677 PRESSURE: 2197 -4428.93 -65.9933 -71.7349 -65.9933 -4495.63 41.0636 -71.7349 41.0636 -4020.13 GPRESSURE: 2197 -4414.32 -69.7641 -63.7245 -66.7814 -4477.32 37.6936 -62.5436 34.2926 -4014.08 ENERGY: 2197 3181.3674 4055.4434 5614.6701 12.6605 -110034.8090 4575.2829 0.0000 0.0000 0.0000 -92595.3847 0.0000 -92595.3847 -92595.3847 0.0000 -4314.8971 -4301.9097 369451.9076 -4314.8971 -4301.9097 LINE MINIMIZER BRACKET: DX 0.000532583 0.00106517 DU -1.28976 4.79579 DUDX -4588.48 -73.1856 9008.59 PRESSURE: 2198 -4418.6 -66.653 -74.2238 -66.653 -4479.76 38.9219 -74.2238 38.9219 -4020.19 GPRESSURE: 2198 -4412.6 -70.8887 -66.9591 -66.9286 -4472.54 38.5097 -66.9645 36.3589 -4020.11 ENERGY: 2198 3172.1564 4053.3618 5614.9556 12.6822 -110024.5495 4571.2774 0.0000 0.0000 0.0000 -92600.1162 0.0000 -92600.1162 -92600.1162 0.0000 -4306.1823 -4301.7497 369451.9076 -4306.1823 -4301.7497 LINE MINIMIZER BRACKET: DX 0.000532583 0.000106517 DU -1.28976 0.0643294 DUDX -4588.48 -73.1856 831.402 PRESSURE: 2199 -4417.88 -66.7124 -74.4736 -66.7124 -4478.55 38.7217 -74.4736 38.7217 -4020.52 GPRESSURE: 2199 -4412.45 -70.9875 -67.2848 -66.9307 -4472.11 38.6024 -67.4038 36.5744 -4020.75 ENERGY: 2199 3171.5363 4053.2551 5614.9884 12.6871 -110023.5586 4570.9104 0.0000 0.0000 0.0000 -92600.1813 0.0000 -92600.1813 -92600.1813 0.0000 -4305.6491 -4301.7693 369451.9076 -4305.6491 -4301.7693 LINE MINIMIZER BRACKET: DX 1.06517e-05 9.58649e-05 DU -0.000813563 0.0651429 DUDX -73.1856 17.1515 831.402 PRESSURE: 2200 -4417.87 -66.7141 -74.4725 -66.7141 -4478.54 38.719 -74.4725 38.719 -4020.53 GPRESSURE: 2200 -4412.44 -70.9893 -67.2849 -66.9317 -4472.11 38.6028 -67.4052 36.5764 -4020.76 TIMING: 2200 CPU: 24.8725, 0.0109817/step Wall: 24.8725, 0.0109817/step, 0.00549086 hours remaining, 3791.773438 MB of memory 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 3171.5297 4053.2540 5614.9888 12.6871 -110023.5498 4570.9064 0.0000 0.0000 0.0000 -92600.1838 0.0000 -92600.1838 -92600.1838 0.0000 -4305.6457 -4301.7717 369451.9076 -4305.6457 -4301.7717 LINE MINIMIZER BRACKET: DX 9.58649e-06 1.06517e-06 DU -0.00327319 0.00245963 DUDX -73.1856 8.15046 17.1515 LINE MINIMIZER REDUCING GRADIENT FROM 10122.5 TO 10.1225 PRESSURE: 2201 -4407.55 -65.4261 -73.8762 -65.4261 -4464.56 42.1351 -73.8762 42.1351 -4020.92 GPRESSURE: 2201 -4407.68 -67.8009 -67.9909 -64.6838 -4464.26 41.1771 -68.0692 39.7858 -4023.2 ENERGY: 2201 3168.2266 4050.4181 5614.7887 12.7078 -110022.3631 4572.3030 0.0000 0.0000 0.0000 -92603.9190 0.0000 -92603.9190 -92603.9190 0.0000 -4297.6756 -4298.3807 369451.9076 -4297.6756 -4298.3807 PRESSURE: 2202 -4399.3 -64.2803 -73.2286 -64.2803 -4452.81 45.5992 -73.2286 45.5992 -4023.34 GPRESSURE: 2202 -4403.06 -64.713 -68.6192 -62.5559 -4456.69 43.7824 -68.6477 43.01 -4025.84 ENERGY: 2202 3166.4090 4048.2064 5614.6117 12.7379 -110021.3955 4573.8999 0.0000 0.0000 0.0000 -92605.5307 0.0000 -92605.5307 -92605.5307 0.0000 -4291.8164 -4295.1974 369451.9076 -4291.8164 -4295.1974 PRESSURE: 2203 -4388.78 -62.0984 -71.9641 -62.0984 -4435.01 52.4194 -71.9641 52.4194 -4034.06 GPRESSURE: 2203 -4394.06 -58.562 -69.8323 -58.3228 -4441.34 48.8358 -69.7143 49.2523 -4031.53 ENERGY: 2203 3167.2392 4045.6582 5614.3265 12.8269 -110019.6814 4577.7240 0.0000 0.0000 0.0000 -92601.9065 0.0000 -92601.9065 -92601.9065 0.0000 -4285.9498 -4288.9773 369451.9076 -4285.9498 -4288.9773 LINE MINIMIZER BRACKET: DX 0.000490038 0.000980076 DU -1.6117 3.62418 DUDX -5513.38 -888.659 8431.64 PRESSURE: 2204 -4397.86 -64.04 -73.1256 -64.04 -4450.65 46.2923 -73.1256 46.2923 -4024.07 GPRESSURE: 2204 -4402.13 -64.0815 -68.7685 -62.1176 -4455.12 44.3007 -68.7862 43.6509 -4026.4 ENERGY: 2204 3166.2239 4047.8390 5614.5790 12.7451 -110021.1920 4574.2439 0.0000 0.0000 0.0000 -92605.5611 0.0000 -92605.5611 -92605.5611 0.0000 -4290.8594 -4294.5490 369451.9076 -4290.8594 -4294.5490 LINE MINIMIZER BRACKET: DX 9.80076e-05 0.000882069 DU -0.0304041 3.65458 DUDX -888.659 38.7371 8431.64 PRESSURE: 2205 -4398 -64.0652 -73.1395 -64.0652 -4450.85 46.2281 -73.1395 46.2281 -4023.99 GPRESSURE: 2205 -4402.22 -64.1464 -68.7565 -62.1625 -4455.27 44.2547 -68.7753 43.5918 -4026.34 ENERGY: 2205 3166.2397 4047.8746 5614.5822 12.7444 -110021.2082 4574.2091 0.0000 0.0000 0.0000 -92605.5582 0.0000 -92605.5582 -92605.5582 0.0000 -4290.9474 -4294.6100 369451.9076 -4290.9474 -4294.6100 LINE MINIMIZER BRACKET: DX 9.80076e-06 0.000882069 DU -0.0028934 3.65458 DUDX -53.9706 38.7371 8431.64 PRESSURE: 2206 -4397.88 -64.0385 -73.1236 -64.0385 -4450.67 46.2846 -73.1236 46.2846 -4024.07 GPRESSURE: 2206 -4402.14 -64.0844 -68.764 -62.1183 -4455.14 44.2945 -68.7816 43.6436 -4026.4 ENERGY: 2206 3166.2254 4047.8426 5614.5793 12.7450 -110021.1999 4574.2404 0.0000 0.0000 0.0000 -92605.5672 0.0000 -92605.5672 -92605.5672 0.0000 -4290.8747 -4294.5616 369451.9076 -4290.8747 -4294.5616 LINE MINIMIZER BRACKET: DX 8.82069e-06 9.80076e-07 DU -0.00898068 0.00608728 DUDX -53.9706 29.4725 38.7371 PRESSURE: 2207 -4397.9 -64.0433 -73.1261 -64.0433 -4450.69 46.2785 -73.1261 46.2785 -4024.07 GPRESSURE: 2207 -4402.16 -64.0927 -68.7641 -62.1245 -4455.15 44.2903 -68.7818 43.6379 -4026.4 ENERGY: 2207 3166.2269 4047.8458 5614.5796 12.7450 -110021.2030 4574.2373 0.0000 0.0000 0.0000 -92605.5685 0.0000 -92605.5685 -92605.5685 0.0000 -4290.8844 -4294.5687 369451.9076 -4290.8844 -4294.5687 LINE MINIMIZER BRACKET: DX 7.93862e-06 8.82069e-07 DU -0.0103231 0.00134245 DUDX -53.9706 21.1464 29.4725 PRESSURE: 2208 -4397.91 -64.046 -73.1264 -64.046 -4450.7 46.2737 -73.1264 46.2737 -4024.06 GPRESSURE: 2208 -4402.16 -64.0987 -68.7623 -62.1289 -4455.16 44.2869 -68.7801 43.6334 -4026.39 ENERGY: 2208 3166.2281 4047.8486 5614.5799 12.7449 -110021.2022 4574.2344 0.0000 0.0000 0.0000 -92605.5662 0.0000 -92605.5662 -92605.5662 0.0000 -4290.8893 -4294.5715 369451.9076 -4290.8893 -4294.5715 LINE MINIMIZER BRACKET: DX 7.93862e-07 8.82069e-07 DU -0.00228561 0.00134245 DUDX 13.6121 21.1464 29.4725 PRESSURE: 2209 -4397.9 -64.0433 -73.1261 -64.0433 -4450.69 46.2785 -73.1261 46.2785 -4024.07 GPRESSURE: 2209 -4402.16 -64.0927 -68.7641 -62.1245 -4455.15 44.2903 -68.7818 43.6379 -4026.4 ENERGY: 2209 3166.2269 4047.8458 5614.5796 12.7450 -110021.2030 4574.2373 0.0000 0.0000 0.0000 -92605.5685 0.0000 -92605.5685 -92605.5685 0.0000 -4290.8844 -4294.5687 369451.9076 -4290.8844 -4294.5687 LINE MINIMIZER REDUCING GRADIENT FROM 10768.4 TO 10.7684 PRESSURE: 2210 -4398.27 -64.9604 -71.6304 -64.9604 -4450.18 47.6556 -71.6304 47.6556 -4013.62 GPRESSURE: 2210 -4403.15 -64.6562 -70.6066 -63.9102 -4457.33 45.0126 -70.335 45.614 -4017.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 3165.0813 4044.5126 5614.3675 12.7365 -110021.4729 4575.6415 0.0000 0.0000 0.0000 -92609.1335 0.0000 -92609.1335 -92609.1335 0.0000 -4287.3533 -4292.5034 369451.9076 -4287.3533 -4292.5034 PRESSURE: 2211 -4400.9 -66.0212 -69.9768 -66.0212 -4451.97 49.0669 -69.9768 49.0669 -4005.36 GPRESSURE: 2211 -4404.36 -65.3216 -72.2786 -65.8083 -4459.71 45.7492 -71.7165 47.5944 -4007.9 ENERGY: 2211 3166.0483 4041.8895 5614.1828 12.7398 -110021.9282 4577.2625 0.0000 0.0000 0.0000 -92609.8053 0.0000 -92609.8053 -92609.8053 0.0000 -4286.0785 -4290.6599 369451.9076 -4286.0785 -4290.6599 PRESSURE: 2212 -4412.27 -68.0785 -66.6027 -68.0785 -4461.67 51.6946 -66.6027 51.6946 -3995.05 GPRESSURE: 2212 -4406.7 -66.4707 -75.5563 -69.4792 -4464.32 46.9194 -74.3866 51.262 -3989.95 ENERGY: 2212 3174.3398 4038.7721 5613.8954 12.7815 -110022.8140 4581.1902 0.0000 0.0000 0.0000 -92601.8351 0.0000 -92601.8351 -92601.8351 0.0000 -4289.6610 -4286.9889 369451.9076 -4289.6610 -4286.9889 LINE MINIMIZER BRACKET: DX 0.000472771 0.000945541 DU -0.671817 7.97026 DUDX -4452.97 1884.61 14652.7 PRESSURE: 2213 -4399.95 -65.7279 -70.4428 -65.7279 -4451.28 48.6403 -70.4428 48.6403 -4007.52 GPRESSURE: 2213 -4404.03 -65.147 -71.7971 -65.2764 -4459.07 45.5196 -71.3179 47.0089 -4010.51 ENERGY: 2213 3165.5572 4042.5649 5614.2327 12.7376 -110021.8156 4576.7778 0.0000 0.0000 0.0000 -92609.9454 0.0000 -92609.9454 -92609.9454 0.0000 -4286.2500 -4291.2032 369451.9076 -4286.2500 -4291.2032 LINE MINIMIZER BRACKET: DX 0.000338002 0.000134768 DU -0.811861 0.140044 DUDX -4452.97 75.6374 1884.61 PRESSURE: 2214 -4399.76 -65.6605 -70.5697 -65.6605 -4451.09 48.5296 -70.5697 48.5296 -4008.08 GPRESSURE: 2214 -4403.96 -65.1085 -71.6861 -65.1503 -4458.87 45.457 -71.2283 46.8579 -4011.15 ENERGY: 2214 3165.4610 4042.7433 5614.2455 12.7373 -110021.7768 4576.6591 0.0000 0.0000 0.0000 -92609.9306 0.0000 -92609.9306 -92609.9306 0.0000 -4286.3083 -4291.3283 369451.9076 -4286.3083 -4291.3283 LINE MINIMIZER BRACKET: DX 3.38002e-05 0.000134768 DU -0.0147723 0.140044 DUDX -377.834 75.6374 1884.61 PRESSURE: 2215 -4399.94 -65.7223 -70.4571 -65.7223 -4451.26 48.6298 -70.4571 48.6298 -4007.58 GPRESSURE: 2215 -4404.03 -65.1445 -71.7875 -65.265 -4459.05 45.5139 -71.3105 46.9951 -4010.57 ENERGY: 2215 3165.5471 4042.5826 5614.2339 12.7376 -110021.8132 4576.7659 0.0000 0.0000 0.0000 -92609.9461 0.0000 -92609.9461 -92609.9461 0.0000 -4286.2569 -4291.2173 369451.9076 -4286.2569 -4291.2173 LINE MINIMIZER BRACKET: DX 3.04202e-05 3.38002e-06 DU -0.0154628 0.000690461 DUDX -377.834 30.2196 75.6374 PRESSURE: 2216 -4399.92 -65.7167 -70.4702 -65.7167 -4451.25 48.6206 -70.4702 48.6206 -4007.62 GPRESSURE: 2216 -4404.02 -65.1413 -71.779 -65.2543 -4459.04 45.5093 -71.3035 46.982 -4010.63 ENERGY: 2216 3165.5381 4042.5985 5614.2351 12.7376 -110021.8114 4576.7552 0.0000 0.0000 0.0000 -92609.9470 0.0000 -92609.9470 -92609.9470 0.0000 -4286.2636 -4291.2303 369451.9076 -4286.2636 -4291.2303 LINE MINIMIZER BRACKET: DX 2.73782e-05 3.04202e-06 DU -0.0163491 0.000886272 DUDX -377.834 -10.5684 30.2196 LINE MINIMIZER REDUCING GRADIENT FROM 7846.14 TO 7.84614 PRESSURE: 2217 -4407.78 -65.1216 -69.6791 -65.1216 -4461.16 48.5758 -69.6791 48.5758 -4013.61 GPRESSURE: 2217 -4403.55 -65.2407 -71.7725 -65.8467 -4460.28 44.112 -71.5184 45.9543 -4009.48 ENERGY: 2217 3169.2409 4040.2024 5614.0115 12.7446 -110027.3570 4578.0698 0.0000 0.0000 0.0000 -92613.0879 0.0000 -92613.0879 -92613.0879 0.0000 -4294.1817 -4291.1008 369451.9076 -4294.1817 -4291.1008 PRESSURE: 2218 -4417.32 -64.6572 -68.8599 -64.6572 -4472.66 48.4751 -68.8599 48.4751 -4021.2 GPRESSURE: 2218 -4403.24 -65.4317 -71.7189 -66.5392 -4461.6 42.6193 -71.6879 44.835 -4008.49 ENERGY: 2218 3174.4925 4038.3070 5613.8125 12.7691 -110033.0278 4579.5409 0.0000 0.0000 0.0000 -92614.1058 0.0000 -92614.1058 -92614.1058 0.0000 -4303.7273 -4291.1087 369451.9076 -4303.7273 -4291.1087 PRESSURE: 2219 -4441.25 -63.8368 -67.1975 -63.8368 -4500.33 48.419 -67.1975 48.419 -4041.12 GPRESSURE: 2219 -4402.93 -65.8236 -71.5673 -67.9497 -4464.37 39.6854 -71.9499 42.6396 -4006.88 ENERGY: 2219 3189.6504 4036.0192 5613.4881 12.8705 -110044.6308 4582.9747 0.0000 0.0000 0.0000 -92609.6278 0.0000 -92609.6278 -92609.6278 0.0000 -4327.5660 -4291.3928 369451.9076 -4327.5660 -4291.3928 LINE MINIMIZER BRACKET: DX 0.000550151 0.0011003 DU -1.01787 4.47795 DUDX -3886.46 83.2544 8069.7 PRESSURE: 2220 -4416.32 -64.6756 -68.9428 -64.6756 -4471.44 48.4947 -68.9428 48.4947 -4020.38 GPRESSURE: 2220 -4403.29 -65.3845 -71.7252 -66.4438 -4461.47 42.7809 -71.6726 44.959 -4008.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 3173.8976 4038.4740 5613.8313 12.7658 -110032.4713 4579.3866 0.0000 0.0000 0.0000 -92614.1159 0.0000 -92614.1159 -92614.1159 0.0000 -4302.7165 -4291.1174 369451.9076 -4302.7165 -4291.1174 LINE MINIMIZER BRACKET: DX 0.000495136 5.50151e-05 DU -1.02798 0.0101053 DUDX -3886.46 -314.28 83.2544 PRESSURE: 2221 -4416.65 -64.6712 -68.9189 -64.6712 -4471.82 48.4939 -68.9189 48.4939 -4020.64 GPRESSURE: 2221 -4403.29 -65.4007 -71.7256 -66.475 -4461.51 42.7349 -71.6794 44.9255 -4008.55 ENERGY: 2221 3174.0837 4038.4208 5613.8253 12.7668 -110032.6506 4579.4352 0.0000 0.0000 0.0000 -92614.1188 0.0000 -92614.1188 -92614.1188 0.0000 -4303.0377 -4291.1185 369451.9076 -4303.0377 -4291.1185 LINE MINIMIZER BRACKET: DX 1.73609e-05 3.76542e-05 DU -0.00293018 0.0130354 DUDX -314.28 -188.85 83.2544 PRESSURE: 2222 -4416.76 -64.6647 -68.8965 -64.6647 -4471.96 48.4911 -68.8965 48.4911 -4020.73 GPRESSURE: 2222 -4403.27 -65.4024 -71.7126 -66.4829 -4461.52 42.7155 -71.6691 44.9096 -4008.54 ENERGY: 2222 3174.1553 4038.4005 5613.8231 12.7672 -110032.7115 4579.4538 0.0000 0.0000 0.0000 -92614.1116 0.0000 -92614.1116 -92614.1116 0.0000 -4303.1530 -4291.1110 369451.9076 -4303.1530 -4291.1110 LINE MINIMIZER BRACKET: DX 1.73609e-05 6.64531e-06 DU -0.00293018 0.00719665 DUDX -314.28 -188.85 -140.825 PRESSURE: 2223 -4416.65 -64.6712 -68.9189 -64.6712 -4471.82 48.4939 -68.9189 48.4939 -4020.64 GPRESSURE: 2223 -4403.29 -65.4007 -71.7256 -66.475 -4461.51 42.7349 -71.6793 44.9255 -4008.55 ENERGY: 2223 3174.0837 4038.4208 5613.8253 12.7668 -110032.6506 4579.4352 0.0000 0.0000 0.0000 -92614.1188 0.0000 -92614.1188 -92614.1188 0.0000 -4303.0377 -4291.1185 369451.9076 -4303.0377 -4291.1185 LINE MINIMIZER REDUCING GRADIENT FROM 8576.59 TO 8.57659 PRESSURE: 2224 -4424.79 -63.4508 -69.8789 -63.4508 -4479.76 49.324 -69.8789 49.324 -4039.24 GPRESSURE: 2224 -4404.48 -63.9717 -71.7717 -64.816 -4460.31 43.2739 -72.2738 45.3118 -4017.61 ENERGY: 2224 3176.5655 4037.1770 5613.6258 12.8233 -110038.5018 4580.7048 0.0000 0.0000 0.0000 -92617.6054 0.0000 -92617.6054 -92617.6054 0.0000 -4314.5980 -4294.1363 369451.9076 -4314.5980 -4294.1363 PRESSURE: 2225 -4434.62 -62.333 -70.8588 -62.333 -4489.25 50.129 -70.8588 50.129 -4059.54 GPRESSURE: 2225 -4405.8 -62.6212 -71.8214 -63.2412 -4459.11 43.7963 -72.8665 45.6697 -4026.89 ENERGY: 2225 3180.4502 4036.3605 5613.4427 12.8950 -110044.4786 4582.1498 0.0000 0.0000 0.0000 -92619.1804 0.0000 -92619.1804 -92619.1804 0.0000 -4327.8033 -4297.2658 369451.9076 -4327.8033 -4297.2658 PRESSURE: 2226 -4458.99 -60.0715 -72.7586 -60.0715 -4512.69 51.6062 -72.7586 51.6062 -4105.07 GPRESSURE: 2226 -4408.52 -59.8216 -71.8216 -60.0157 -4456.55 44.7247 -73.9639 46.2459 -4045.93 ENERGY: 2226 3192.4374 4036.0155 5613.1253 13.0842 -110056.6077 4585.5887 0.0000 0.0000 0.0000 -92616.3566 0.0000 -92616.3566 -92616.3566 0.0000 -4358.9180 -4303.6652 369451.9076 -4358.9180 -4303.6652 LINE MINIMIZER BRACKET: DX 0.000525037 0.00105007 DU -1.57497 2.82376 DUDX -4845.46 -1099.59 6453.28 PRESSURE: 2227 -4437.81 -62.0204 -71.1178 -62.0204 -4492.29 50.3411 -71.1178 50.3411 -4065.79 GPRESSURE: 2227 -4406.23 -62.2384 -71.8082 -62.7895 -4458.75 43.9282 -73.0102 45.7495 -4029.66 ENERGY: 2227 3181.8406 4036.2038 5613.3926 12.9187 -110046.2564 4582.6027 0.0000 0.0000 0.0000 -92619.2981 0.0000 -92619.2981 -92619.2981 0.0000 -4331.9637 -4298.2166 369451.9076 -4331.9637 -4298.2166 LINE MINIMIZER BRACKET: DX 0.000152381 0.000897694 DU -0.117676 2.94144 DUDX -1099.59 -9.44438 6453.28 PRESSURE: 2228 -4439.71 -61.8506 -71.2768 -61.8506 -4494.09 50.4912 -71.2768 50.4912 -4069.53 GPRESSURE: 2228 -4406.45 -62.0261 -71.8053 -62.5393 -4458.5 44.0316 -73.1004 45.8231 -4031.29 ENERGY: 2228 3182.7151 4036.1284 5613.3637 12.9332 -110047.2758 4582.8768 0.0000 0.0000 0.0000 -92619.2586 0.0000 -92619.2586 -92619.2586 0.0000 -4334.4447 -4298.7484 369451.9076 -4334.4447 -4298.7484 LINE MINIMIZER BRACKET: DX 0.000152381 8.97694e-05 DU -0.117676 0.039431 DUDX -1099.59 -9.44438 633.709 PRESSURE: 2229 -4438 -62.0097 -71.1314 -62.0097 -4492.45 50.3608 -71.1314 50.3608 -4066.15 GPRESSURE: 2229 -4406.25 -62.2239 -71.8056 -62.7703 -4458.72 43.9437 -73.0172 45.7619 -4029.82 ENERGY: 2229 3181.9262 4036.1957 5613.3896 12.9201 -110046.3506 4582.6299 0.0000 0.0000 0.0000 -92619.2890 0.0000 -92619.2890 -92619.2890 0.0000 -4332.2017 -4298.2614 369451.9076 -4332.2017 -4298.2614 LINE MINIMIZER BRACKET: DX 0.000152381 8.97694e-06 DU -0.117676 0.00901985 DUDX -1099.59 -9.44438 54.851 PRESSURE: 2230 -4437.83 -62.0181 -71.1221 -62.0181 -4492.31 50.3467 -71.1221 50.3467 -4065.83 GPRESSURE: 2230 -4406.23 -62.2357 -71.8112 -62.786 -4458.76 43.9332 -73.0138 45.7543 -4029.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 3181.8491 4036.2030 5613.3923 12.9188 -110046.2687 4582.6055 0.0000 0.0000 0.0000 -92619.3000 0.0000 -92619.3000 -92619.3000 0.0000 -4331.9905 -4298.2239 369451.9076 -4331.9905 -4298.2239 LINE MINIMIZER BRACKET: DX 8.97694e-07 8.07925e-06 DU -0.0019808 0.0110007 DUDX -9.44438 -3.00028 54.851 LINE MINIMIZER REDUCING GRADIENT FROM 14701 TO 14.701 PRESSURE: 2231 -4437.47 -61.739 -71.8957 -61.739 -4490.86 49.7029 -71.8957 49.7029 -4054.17 GPRESSURE: 2231 -4407.8 -62.345 -73.1239 -63.0704 -4458.04 44.8734 -74.6356 46.5506 -4020.83 ENERGY: 2231 3180.2798 4034.5409 5613.1471 12.8787 -110049.5452 4584.1189 0.0000 0.0000 0.0000 -92624.5798 0.0000 -92624.5798 -92624.5798 0.0000 -4327.5011 -4295.5557 369451.9076 -4327.5011 -4295.5557 PRESSURE: 2232 -4439.93 -61.5998 -72.5339 -61.5998 -4492.25 49.0629 -72.5339 49.0629 -4045.11 GPRESSURE: 2232 -4409.46 -62.5604 -74.3232 -63.4809 -4457.43 45.7987 -76.1241 47.3257 -4012.02 ENERGY: 2232 3180.7432 4033.4898 5612.9220 12.8458 -110052.9911 4585.9581 0.0000 0.0000 0.0000 -92627.0321 0.0000 -92627.0321 -92627.0321 0.0000 -4325.7591 -4292.9717 369451.9076 -4325.7591 -4292.9717 PRESSURE: 2233 -4453.07 -61.5369 -73.6866 -61.5369 -4502.88 47.5637 -73.6866 47.5637 -4035.4 GPRESSURE: 2233 -4412.83 -63.112 -76.6522 -64.4712 -4455.94 47.3831 -79.0187 48.6118 -3995.14 ENERGY: 2233 3187.8058 4033.2246 5612.5320 12.8014 -110060.3694 4590.6717 0.0000 0.0000 0.0000 -92623.3338 0.0000 -92623.3338 -92623.3338 0.0000 -4330.4495 -4287.9702 369451.9076 -4330.4495 -4287.9702 LINE MINIMIZER BRACKET: DX 0.00045999 0.00091998 DU -2.45234 3.69828 DUDX -8489 -2233.64 10465 PRESSURE: 2234 -4441.42 -61.5168 -72.7706 -61.5168 -4493.23 48.7973 -72.7706 48.7973 -4042.56 GPRESSURE: 2234 -4410.02 -62.5941 -74.7646 -63.5912 -4457.05 46.0885 -76.6677 47.5629 -4008.95 ENERGY: 2234 3181.4028 4033.2627 5612.8465 12.8358 -110054.2054 4586.6966 0.0000 0.0000 0.0000 -92627.1611 0.0000 -92627.1611 -92627.1611 0.0000 -4325.7404 -4292.0065 369451.9076 -4325.7404 -4292.0065 LINE MINIMIZER BRACKET: DX 0.000164298 0.000755682 DU -0.128953 3.82723 DUDX -2233.64 14.2842 10465 LINE MINIMIZER REDUCING GRADIENT FROM 11392.4 TO 11.3924 PRESSURE: 2235 -4423.64 -60.4033 -73.3402 -60.4033 -4474.59 45.9959 -73.3402 45.9959 -4031.43 GPRESSURE: 2235 -4403.96 -61.5744 -75.0875 -62.5726 -4451.19 45.9968 -77.7441 47.3842 -4010.57 ENERGY: 2235 3176.2869 4032.6185 5612.5617 12.7690 -110054.3072 4588.2637 0.0000 0.0000 0.0000 -92631.8075 0.0000 -92631.8075 -92631.8075 0.0000 -4309.8842 -4288.5732 369451.9076 -4309.8842 -4288.5732 PRESSURE: 2236 -4407.98 -59.4216 -73.8448 -59.4216 -4457.95 42.9862 -73.8448 42.9862 -4022.53 GPRESSURE: 2236 -4397.88 -60.6806 -75.359 -61.6926 -4445.18 45.7129 -78.7655 47.0068 -4012.37 ENERGY: 2236 3173.0848 4032.5989 5612.3055 12.7196 -110054.4413 4590.0891 0.0000 0.0000 0.0000 -92633.6434 0.0000 -92633.6434 -92633.6434 0.0000 -4296.1532 -4285.1429 369451.9076 -4296.1532 -4285.1429 PRESSURE: 2237 -4383.24 -57.3414 -74.7186 -57.3414 -4430.94 36.7193 -74.7186 36.7193 -4011.14 GPRESSURE: 2237 -4385.79 -58.7567 -75.782 -59.8192 -4432.99 44.9758 -80.663 46.0887 -4016.22 ENERGY: 2237 3172.4205 4034.4408 5611.8796 12.6730 -110054.8743 4594.5557 0.0000 0.0000 0.0000 -92628.9046 0.0000 -92628.9046 -92628.9046 0.0000 -4275.1038 -4278.3348 369451.9076 -4275.1038 -4278.3348 LINE MINIMIZER BRACKET: DX 0.000521259 0.00104252 DU -1.83584 4.73873 DUDX -6127.9 -846.232 9797.73 PRESSURE: 2238 -4405.11 -59.1984 -73.9157 -59.1984 -4454.92 42.4015 -73.9157 42.4015 -4021.01 GPRESSURE: 2238 -4396.66 -60.4739 -75.3826 -61.4885 -4444.02 45.6739 -78.9393 46.9534 -4012.75 ENERGY: 2238 3172.6739 4032.6700 5612.2578 12.7118 -110054.4897 4590.4861 0.0000 0.0000 0.0000 -92633.6901 0.0000 -92633.6901 -92633.6901 0.0000 -4293.6799 -4284.4750 369451.9076 -4293.6799 -4284.4750 LINE MINIMIZER BRACKET: DX 0.000104252 0.000938267 DU -0.0467731 4.7855 DUDX -846.232 212.395 9797.73 PRESSURE: 2239 -4405.57 -59.2418 -73.8946 -59.2418 -4455.39 42.4949 -73.8946 42.4949 -4021.24 GPRESSURE: 2239 -4396.86 -60.5142 -75.3687 -61.5277 -4444.2 45.6791 -78.9021 46.961 -4012.68 ENERGY: 2239 3172.7348 4032.6569 5612.2654 12.7130 -110054.4790 4590.4216 0.0000 0.0000 0.0000 -92633.6873 0.0000 -92633.6873 -92633.6873 0.0000 -4294.0684 -4284.5787 369451.9076 -4294.0684 -4284.5787 LINE MINIMIZER BRACKET: DX 1.6748e-05 0.000938267 DU -0.00282059 4.7855 DUDX 42.2096 212.395 9797.73 PRESSURE: 2240 -4405.11 -59.1984 -73.9157 -59.1984 -4454.92 42.4015 -73.9157 42.4015 -4021.01 GPRESSURE: 2240 -4396.66 -60.4739 -75.3826 -61.4885 -4444.02 45.6739 -78.9393 46.9534 -4012.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 3172.6739 4032.6700 5612.2578 12.7118 -110054.4897 4590.4861 0.0000 0.0000 0.0000 -92633.6901 0.0000 -92633.6901 -92633.6901 0.0000 -4293.6799 -4284.4750 369451.9076 -4293.6799 -4284.4750 LINE MINIMIZER REDUCING GRADIENT FROM 10447.9 TO 10.4479 PRESSURE: 2241 -4404.53 -61.0006 -75.7855 -61.0006 -4455.94 41.2481 -75.7855 41.2481 -4019.92 GPRESSURE: 2241 -4399.95 -62.5945 -74.9684 -63.6339 -4451.74 44.1481 -79.3463 45.7299 -4014.93 ENERGY: 2241 3170.4468 4035.5526 5612.0267 12.7081 -110060.6519 4592.2311 0.0000 0.0000 0.0000 -92637.6866 0.0000 -92637.6866 -92637.6866 0.0000 -4293.4616 -4288.8749 369451.9076 -4293.4616 -4288.8749 PRESSURE: 2242 -4406.02 -62.8886 -77.6336 -62.8886 -4459 40.0074 -77.6336 40.0074 -4020.92 GPRESSURE: 2242 -4403.32 -64.791 -74.5359 -65.865 -4459.51 42.5623 -79.7455 44.4494 -4017.31 ENERGY: 2242 3170.3856 4039.1571 5611.8261 12.7317 -110066.8683 4594.2068 0.0000 0.0000 0.0000 -92638.5610 0.0000 -92638.5610 -92638.5610 0.0000 -4295.3148 -4293.3764 369451.9076 -4295.3148 -4293.3764 PRESSURE: 2243 -4415.23 -66.7113 -81.2864 -66.7113 -4471.59 37.4171 -81.2864 37.4171 -4029.42 GPRESSURE: 2243 -4410.27 -69.2296 -73.6527 -70.4185 -4475.5 39.3682 -80.5104 41.8829 -4022.83 ENERGY: 2243 3176.7693 4048.5308 5611.5156 12.8619 -110079.6613 4598.8853 0.0000 0.0000 0.0000 -92631.0984 0.0000 -92631.0984 -92631.0984 0.0000 -4305.4144 -4302.8658 369451.9076 -4305.4144 -4302.8658 LINE MINIMIZER BRACKET: DX 0.00053312 0.00106624 DU -0.874363 7.46259 DUDX -4652.62 1156.66 12846.7 PRESSURE: 2244 -4405.51 -62.4839 -77.234 -62.4839 -4458.16 40.2695 -77.234 40.2695 -4020.52 GPRESSURE: 2244 -4402.58 -64.3234 -74.6061 -65.3889 -4457.85 42.8922 -79.6452 44.7178 -4016.77 ENERGY: 2244 3170.2206 4038.3526 5611.8651 12.7246 -110065.5449 4593.7789 0.0000 0.0000 0.0000 -92638.6032 0.0000 -92638.6032 -92638.6032 0.0000 -4294.7271 -4292.4026 369451.9076 -4294.7271 -4292.4026 LINE MINIMIZER BRACKET: DX 0.000422878 0.000110242 DU -0.916555 0.0421925 DUDX -4652.62 -46.4144 1156.66 PRESSURE: 2245 -4405.55 -62.5255 -77.2738 -62.5255 -4458.23 40.2359 -77.2738 40.2359 -4020.55 GPRESSURE: 2245 -4402.65 -64.3716 -74.599 -65.4372 -4458.01 42.8511 -79.6555 44.6829 -4016.82 ENERGY: 2245 3170.2330 4038.4316 5611.8611 12.7252 -110065.6709 4593.8212 0.0000 0.0000 0.0000 -92638.5987 0.0000 -92638.5987 -92638.5987 0.0000 -4294.7753 -4292.4938 369451.9076 -4294.7753 -4292.4938 LINE MINIMIZER BRACKET: DX 0.000422878 1.10242e-05 DU -0.916555 0.00445843 DUDX -4652.62 -46.4144 73.7729 PRESSURE: 2246 -4405.51 -62.4908 -77.237 -62.4908 -4458.16 40.2664 -77.237 40.2664 -4020.52 GPRESSURE: 2246 -4402.58 -64.3309 -74.6043 -65.3966 -4457.86 42.8886 -79.6454 44.7144 -4016.78 ENERGY: 2246 3170.2218 4038.3605 5611.8647 12.7246 -110065.5540 4593.7831 0.0000 0.0000 0.0000 -92638.5993 0.0000 -92638.5993 -92638.5993 0.0000 -4294.7282 -4292.4080 369451.9076 -4294.7282 -4292.4080 LINE MINIMIZER BRACKET: DX 0.000422878 1.10242e-06 DU -0.916555 0.00391569 DUDX -4652.62 -46.4144 -34.4024 PRESSURE: 2247 -4405.51 -62.4839 -77.234 -62.4839 -4458.16 40.2695 -77.234 40.2695 -4020.52 GPRESSURE: 2247 -4402.58 -64.3234 -74.6061 -65.3889 -4457.85 42.8922 -79.6452 44.7178 -4016.77 ENERGY: 2247 3170.2206 4038.3526 5611.8651 12.7246 -110065.5449 4593.7789 0.0000 0.0000 0.0000 -92638.6032 0.0000 -92638.6032 -92638.6032 0.0000 -4294.7271 -4292.4026 369451.9076 -4294.7271 -4292.4026 LINE MINIMIZER REDUCING GRADIENT FROM 8421.58 TO 8.42158 PRESSURE: 2248 -4401.42 -60.486 -81.635 -60.486 -4450.42 40.6251 -81.635 40.6251 -4011.12 GPRESSURE: 2248 -4393.98 -60.7554 -77.0645 -62.1895 -4446.81 43.8538 -81.4206 45.4462 -4006.51 ENERGY: 2248 3171.3917 4042.3331 5611.6707 12.7143 -110075.0194 4594.6705 0.0000 0.0000 0.0000 -92642.2391 0.0000 -92642.2391 -92642.2391 0.0000 -4287.6546 -4282.4375 369451.9076 -4287.6546 -4282.4375 PRESSURE: 2249 -4399.04 -58.4871 -86.0924 -58.4871 -4444.29 40.9456 -86.0924 40.9456 -4003.44 GPRESSURE: 2249 -4385.44 -57.1825 -79.5793 -58.9998 -4435.76 44.8217 -83.2363 46.1841 -3996.46 ENERGY: 2249 3174.6439 4046.9530 5611.4980 12.7192 -110084.4960 4595.7364 0.0000 0.0000 0.0000 -92642.9454 0.0000 -92642.9454 -92642.9454 0.0000 -4282.2520 -4272.5528 369451.9076 -4282.2520 -4272.5528 PRESSURE: 2250 -4399.55 -54.5268 -94.8644 -54.5268 -4437.05 41.2664 -94.8644 41.2664 -3993.04 GPRESSURE: 2250 -4368.66 -50.102 -84.4322 -52.677 -4413.85 46.6003 -86.7022 47.48 -3976.77 TIMING: 2250 CPU: 25.4308, 0.0111664/step Wall: 25.4308, 0.0111664/step, 0.00542811 hours remaining, 3797.773438 MB of memory 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 3187.4063 4058.1090 5611.2176 12.7745 -110103.5568 4598.4137 0.0000 0.0000 0.0000 -92635.6357 0.0000 -92635.6357 -92635.6357 0.0000 -4276.5458 -4253.0961 369451.9076 -4276.5458 -4253.0961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 LINE MINIMIZER BRACKET: DX 0.000593676 0.00118735 DU -0.70636 7.3097 DUDX -3588.46 1256.47 10996.2 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 0.030 seconds, 3797.773 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -4399.47 -58.9969 -84.9434 -58.9969 -4445.7 40.8532 -84.9434 40.8532 -4005.22 GPRESSURE: 2251 -4387.61 -58.0963 -78.9315 -59.8147 -4438.59 44.5596 -82.7668 45.9805 -3999 ENERGY: 2251 3173.6099 4045.7056 5611.5403 12.7165 -110082.0455 4595.4457 0.0000 0.0000 0.0000 -92643.0274 0.0000 -92643.0274 -92643.0274 0.0000 -4283.4631 -4275.0679 369451.9076 -4283.4631 -4275.0679 LINE MINIMIZER BRACKET: DX 0.000441212 0.000152464 DU -0.788368 0.0820085 DUDX -3588.46 11.1436 1256.47 PRESSURE: 2252 -4399.62 -59.1441 -84.6095 -59.1441 -4446.13 40.856 -84.6095 40.856 -4005.78 GPRESSURE: 2252 -4388.25 -58.36 -78.7412 -60.0496 -4439.42 44.5128 -82.6299 45.9516 -3999.76 ENERGY: 2252 3173.3363 4045.3524 5611.5528 12.7159 -110081.3463 4595.3638 0.0000 0.0000 0.0000 -92643.0250 0.0000 -92643.0250 -92643.0250 0.0000 -4283.8445 -4275.8072 369451.9076 -4283.8445 -4275.8072 LINE MINIMIZER BRACKET: DX 4.41212e-05 0.000152464 DU -0.00239694 0.0820085 DUDX -349.145 11.1436 1256.47 PRESSURE: 2253 -4399.48 -59.0136 -84.91 -59.0136 -4445.74 40.8586 -84.91 40.8586 -4005.28 GPRESSURE: 2253 -4387.67 -58.1251 -78.9121 -59.8404 -4438.68 44.5598 -82.7533 45.9827 -3999.08 ENERGY: 2253 3173.5820 4045.6701 5611.5415 12.7164 -110081.9773 4595.4375 0.0000 0.0000 0.0000 -92643.0297 0.0000 -92643.0297 -92643.0297 0.0000 -4283.5026 -4275.1437 369451.9076 -4283.5026 -4275.1437 LINE MINIMIZER BRACKET: DX 3.97091e-05 4.41212e-06 DU -0.00463272 0.00223578 DUDX -349.145 -24.9059 11.1436 PRESSURE: 2254 -4399.48 -59.0121 -84.9131 -59.0121 -4445.74 40.8603 -84.9131 40.8603 -4005.28 GPRESSURE: 2254 -4387.67 -58.1224 -78.9138 -59.8379 -4438.67 44.562 -82.7543 45.9846 -3999.07 ENERGY: 2254 3173.5848 4045.6736 5611.5414 12.7164 -110081.9833 4595.4383 0.0000 0.0000 0.0000 -92643.0286 0.0000 -92643.0286 -92643.0286 0.0000 -4283.4978 -4275.1352 369451.9076 -4283.4978 -4275.1352 LINE MINIMIZER BRACKET: DX 3.97091e-05 4.41212e-07 DU -0.00463272 0.00105062 DUDX -349.145 -24.9059 -21.3111 PRESSURE: 2255 -4399.48 -59.0136 -84.91 -59.0136 -4445.74 40.8586 -84.91 40.8586 -4005.28 GPRESSURE: 2255 -4387.67 -58.1251 -78.9121 -59.8403 -4438.68 44.5598 -82.7533 45.9827 -3999.08 ENERGY: 2255 3173.5820 4045.6701 5611.5415 12.7164 -110081.9773 4595.4375 0.0000 0.0000 0.0000 -92643.0297 0.0000 -92643.0297 -92643.0297 0.0000 -4283.5026 -4275.1437 369451.9076 -4283.5026 -4275.1437 LINE MINIMIZER REDUCING GRADIENT FROM 9019.33 TO 9.01933 PRESSURE: 2256 -4401.43 -60.51 -83.9857 -60.51 -4443.76 39.3663 -83.9857 39.3663 -4007.9 GPRESSURE: 2256 -4390.98 -59.1169 -78.2458 -60.2619 -4440.12 44.0394 -81.3184 45.0315 -4004.47 ENERGY: 2256 3172.4320 4049.3415 5611.3008 12.7709 -110089.9149 4597.1293 0.0000 0.0000 0.0000 -92646.9404 0.0000 -92646.9404 -92646.9404 0.0000 -4284.3644 -4278.5217 369451.9076 -4284.3644 -4278.5217 PRESSURE: 2257 -4405.17 -61.9253 -83.0775 -61.9253 -4443.64 37.7815 -83.0775 37.7815 -4012.41 GPRESSURE: 2257 -4394.33 -60.0253 -77.5794 -60.6021 -4441.69 43.4822 -79.9101 44.0396 -4010.12 ENERGY: 2257 3172.8688 4053.5444 5611.0820 12.8412 -110097.9743 4599.0052 0.0000 0.0000 0.0000 -92648.6327 0.0000 -92648.6327 -92648.6327 0.0000 -4287.0715 -4282.0442 369451.9076 -4287.0715 -4282.0442 PRESSURE: 2258 -4417.88 -64.9733 -81.181 -64.9733 -4448.75 34.4442 -81.181 34.4442 -4026.58 GPRESSURE: 2258 -4401.08 -62.0706 -76.1608 -61.5151 -4444.89 42.3634 -76.987 42.0489 -4021.7 ENERGY: 2258 3178.5220 4063.5425 5610.7105 13.0300 -110114.2034 4603.3324 0.0000 0.0000 0.0000 -92645.0660 0.0000 -92645.0660 -92645.0660 0.0000 -4297.7366 -4289.2218 369451.9076 -4297.7366 -4289.2218 LINE MINIMIZER BRACKET: DX 0.000565223 0.00113045 DU -1.69229 3.56668 DUDX -4991.26 -947.973 7198.45 PRESSURE: 2259 -4406.24 -62.2719 -82.8548 -62.2719 -4443.86 37.417 -82.8548 37.417 -4013.66 GPRESSURE: 2259 -4395.07 -60.2544 -77.4153 -60.6995 -4442.04 43.3626 -79.5682 43.8196 -4011.41 ENERGY: 2259 3173.1958 4054.5909 5611.0345 12.8597 -110099.8155 4599.4654 0.0000 0.0000 0.0000 -92648.6691 0.0000 -92648.6691 -92648.6691 0.0000 -4287.9190 -4282.8380 369451.9076 -4287.9190 -4282.8380 LINE MINIMIZER BRACKET: DX 0.000130589 0.000999857 DU -0.0363748 3.60305 DUDX -947.973 -11.3332 7198.45 PRESSURE: 2260 -4407.13 -62.5897 -82.6898 -62.5897 -4444.1 37.1214 -82.6898 37.1214 -4014.69 GPRESSURE: 2260 -4395.64 -60.4839 -77.2929 -60.8284 -4442.32 43.2567 -79.3117 43.6382 -4012.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 3173.5036 4055.4114 5610.9990 12.8745 -110101.2349 4599.8247 0.0000 0.0000 0.0000 -92648.6217 0.0000 -92648.6217 -92648.6217 0.0000 -4288.6396 -4283.4557 369451.9076 -4288.6396 -4283.4557 LINE MINIMIZER BRACKET: DX 0.000130589 9.99857e-05 DU -0.0363748 0.0473741 DUDX -947.973 -11.3332 706.711 PRESSURE: 2261 -4406.33 -62.305 -82.8427 -62.305 -4443.88 37.382 -82.8427 37.382 -4013.76 GPRESSURE: 2261 -4395.12 -60.279 -77.4068 -60.714 -4442.07 43.3468 -79.5467 43.7966 -4011.51 ENERGY: 2261 3173.2244 4054.6722 5611.0309 12.8612 -110099.9576 4599.5011 0.0000 0.0000 0.0000 -92648.6678 0.0000 -92648.6678 -92648.6678 0.0000 -4287.9888 -4282.8999 369451.9076 -4287.9888 -4282.8999 LINE MINIMIZER BRACKET: DX 0.000130589 9.99857e-06 DU -0.0363748 0.00129404 DUDX -947.973 -11.3332 60.4449 PRESSURE: 2262 -4406.25 -62.2738 -82.8524 -62.2738 -4443.86 37.4145 -82.8524 37.4145 -4013.67 GPRESSURE: 2262 -4395.07 -60.2553 -77.4133 -60.6995 -4442.04 43.362 -79.5648 43.8184 -4011.42 ENERGY: 2262 3173.1986 4054.5991 5611.0342 12.8599 -110099.8294 4599.4690 0.0000 0.0000 0.0000 -92648.6687 0.0000 -92648.6687 -92648.6687 0.0000 -4287.9256 -4282.8438 369451.9076 -4287.9256 -4282.8438 LINE MINIMIZER BRACKET: DX 0.000130589 9.99857e-07 DU -0.0363748 0.000408018 DUDX -947.973 -11.3332 -4.16137 PRESSURE: 2263 -4406.24 -62.2719 -82.8548 -62.2719 -4443.86 37.417 -82.8548 37.417 -4013.66 GPRESSURE: 2263 -4395.07 -60.2544 -77.4153 -60.6995 -4442.04 43.3625 -79.5682 43.8196 -4011.41 ENERGY: 2263 3173.1958 4054.5909 5611.0345 12.8597 -110099.8155 4599.4654 0.0000 0.0000 0.0000 -92648.6691 0.0000 -92648.6691 -92648.6691 0.0000 -4287.9190 -4282.8380 369451.9076 -4287.9190 -4282.8380 LINE MINIMIZER REDUCING GRADIENT FROM 10385 TO 10.385 PRESSURE: 2264 -4392.73 -60.9103 -83.7428 -60.9103 -4427.57 36.2468 -83.7428 36.2468 -3998.96 GPRESSURE: 2264 -4392.7 -59.389 -78.5621 -59.1725 -4438.73 42.1276 -81.1979 43.2231 -4007.83 ENERGY: 2264 3169.0734 4055.1591 5610.7432 12.8920 -110101.9154 4601.0541 0.0000 0.0000 0.0000 -92652.9936 0.0000 -92652.9936 -92652.9936 0.0000 -4273.0857 -4279.7524 369451.9076 -4273.0857 -4279.7524 PRESSURE: 2265 -4381.31 -59.3662 -84.6602 -59.3662 -4413.22 35.0582 -84.6602 35.0582 -3986.06 GPRESSURE: 2265 -4390.43 -58.3419 -79.7267 -57.4663 -4435.34 40.934 -82.8416 42.6552 -4004.16 ENERGY: 2265 3166.5056 4056.1885 5610.4710 12.9388 -110104.0191 4602.8685 0.0000 0.0000 0.0000 -92655.0467 0.0000 -92655.0467 -92655.0467 0.0000 -4260.1998 -4276.6421 369451.9076 -4260.1998 -4276.6421 PRESSURE: 2266 -4364.54 -56.3643 -86.5815 -56.3643 -4390.61 32.418 -86.5815 32.418 -3966.62 GPRESSURE: 2266 -4385.94 -56.3593 -82.053 -54.1637 -4428.56 38.4646 -86.1392 41.4218 -3997.49 ENERGY: 2266 3166.0428 4059.6297 5609.9840 13.0763 -110108.5721 4607.2026 0.0000 0.0000 0.0000 -92652.6366 0.0000 -92652.6366 -92652.6366 0.0000 -4240.5934 -4270.6615 369451.9076 -4240.5934 -4270.6615 LINE MINIMIZER BRACKET: DX 0.000522707 0.00104541 DU -2.05312 2.41005 DUDX -6160.52 -1923.3 6607.87 PRESSURE: 2267 -4376.73 -58.7059 -85.1602 -58.7059 -4407.38 34.4068 -85.1602 34.4068 -3980.9 GPRESSURE: 2267 -4389.33 -57.9118 -80.3282 -56.7339 -4433.81 40.3019 -83.6609 42.3021 -4002.57 ENERGY: 2267 3165.8524 4056.8092 5610.3535 12.9649 -110104.9969 4603.7702 0.0000 0.0000 0.0000 -92655.2466 0.0000 -92655.2466 -92655.2466 0.0000 -4255.0020 -4275.2364 369451.9076 -4255.0020 -4275.2364 LINE MINIMIZER BRACKET: DX 0.000237741 0.000807674 DU -0.199893 2.60994 DUDX -1923.3 8.46914 6607.87 LINE MINIMIZER REDUCING GRADIENT FROM 11641.2 TO 11.6412 PRESSURE: 2268 -4378.65 -61.9874 -85.7738 -61.9874 -4412.19 32.9634 -85.7738 32.9634 -3974.56 GPRESSURE: 2268 -4393.17 -60.3515 -80.5337 -58.58 -4438.32 38.9736 -84.0702 41.1465 -3998.97 ENERGY: 2268 3164.7007 4056.0899 5610.1564 12.9409 -110109.2561 4605.8223 0.0000 0.0000 0.0000 -92659.5460 0.0000 -92659.5460 -92659.5460 0.0000 -4255.1306 -4276.8205 369451.9076 -4255.1306 -4276.8205 PRESSURE: 2269 -4382.88 -65.3803 -86.3264 -65.3803 -4419.37 31.4116 -86.3264 31.4116 -3970.51 GPRESSURE: 2269 -4397.03 -62.9009 -80.6466 -60.5458 -4442.92 37.5945 -84.3797 39.9332 -3995.54 ENERGY: 2269 3165.5576 4056.0607 5609.9800 12.9298 -110113.6022 4608.1387 0.0000 0.0000 0.0000 -92660.9355 0.0000 -92660.9355 -92660.9355 0.0000 -4257.5871 -4278.4954 369451.9076 -4257.5871 -4278.4954 PRESSURE: 2270 -4397.93 -72.2482 -87.6921 -72.2482 -4440.79 27.9583 -87.6921 27.9583 -3968.75 GPRESSURE: 2270 -4404.49 -68.0848 -81.0335 -64.5667 -4452.2 34.6608 -85.1511 37.3021 -3988.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 3173.3001 4058.0810 5609.6889 12.9460 -110122.2734 4613.5992 0.0000 0.0000 0.0000 -92654.6582 0.0000 -92654.6582 -92654.6582 0.0000 -4269.1590 -4281.7745 369451.9076 -4269.1590 -4281.7745 LINE MINIMIZER BRACKET: DX 0.00049087 0.00098174 DU -1.38952 6.27738 DUDX -5678.52 299.295 12337.9 PRESSURE: 2271 -4382.35 -65.0484 -86.2846 -65.0484 -4418.54 31.5723 -86.2846 31.5723 -3970.79 GPRESSURE: 2271 -4396.64 -62.6545 -80.6502 -60.3563 -4442.45 37.736 -84.3636 40.0567 -3995.86 ENERGY: 2271 3165.3816 4056.0325 5609.9967 12.9303 -110113.1552 4607.8949 0.0000 0.0000 0.0000 -92660.9193 0.0000 -92660.9193 -92660.9193 0.0000 -4257.2281 -4278.3164 369451.9076 -4257.2281 -4278.3164 LINE MINIMIZER BRACKET: DX 4.9087e-05 0.00098174 DU -0.016211 6.27738 DUDX -299.507 299.295 12337.9 PRESSURE: 2272 -4382.73 -65.2942 -86.3183 -65.2942 -4419.17 31.4504 -86.3183 31.4504 -3970.57 GPRESSURE: 2272 -4396.92 -62.8348 -80.6494 -60.4936 -4442.8 37.629 -84.3781 39.9627 -3995.61 ENERGY: 2272 3165.5139 4056.0533 5609.9839 12.9299 -110113.4854 4608.0805 0.0000 0.0000 0.0000 -92660.9238 0.0000 -92660.9238 -92660.9238 0.0000 -4257.4887 -4278.4417 369451.9076 -4257.4887 -4278.4417 LINE MINIMIZER BRACKET: DX 1.16684e-05 0.00098174 DU -0.011728 6.27738 DUDX 156.85 299.295 12337.9 PRESSURE: 2273 -4382.88 -65.3803 -86.3264 -65.3803 -4419.37 31.4116 -86.3264 31.4116 -3970.51 GPRESSURE: 2273 -4397.03 -62.9009 -80.6466 -60.5458 -4442.92 37.5945 -84.3797 39.9332 -3995.54 ENERGY: 2273 3165.5576 4056.0607 5609.9800 12.9298 -110113.6022 4608.1387 0.0000 0.0000 0.0000 -92660.9355 0.0000 -92660.9355 -92660.9355 0.0000 -4257.5871 -4278.4954 369451.9076 -4257.5871 -4278.4954 LINE MINIMIZER REDUCING GRADIENT FROM 8922.56 TO 8.92256 PRESSURE: 2274 -4389.4 -65.0537 -84.8964 -65.0537 -4427.02 34.8408 -84.8964 34.8408 -3989.35 GPRESSURE: 2274 -4393.27 -63.9562 -80.4909 -60.4402 -4438.18 38.9476 -84.3988 40.8418 -4002.05 ENERGY: 2274 3168.9322 4053.3192 5609.8102 12.8830 -110120.1747 4610.6877 0.0000 0.0000 0.0000 -92664.5425 0.0000 -92664.5425 -92664.5425 0.0000 -4268.5904 -4277.8344 369451.9076 -4268.5904 -4277.8344 PRESSURE: 2275 -4397.58 -64.7144 -83.5107 -64.7144 -4436.45 38.3255 -83.5107 38.3255 -4009.88 GPRESSURE: 2275 -4389.38 -64.9915 -80.3354 -60.3182 -4433.41 40.3811 -84.4154 41.8274 -4008.53 ENERGY: 2275 3174.1538 4051.2106 5609.6626 12.8516 -110126.6519 4613.4380 0.0000 0.0000 0.0000 -92665.3353 0.0000 -92665.3353 -92665.3353 0.0000 -4281.3017 -4277.1084 369451.9076 -4281.3017 -4277.1084 PRESSURE: 2276 -4419.66 -64.078 -81.0214 -64.078 -4461.13 45.0203 -81.0214 45.0203 -4056.77 GPRESSURE: 2276 -4381.99 -67.0798 -80.1542 -60.1011 -4424.2 43.0506 -84.5666 43.5989 -4022.2 ENERGY: 2276 3190.1504 4048.8828 5609.4343 12.8358 -110139.9859 4619.5654 0.0000 0.0000 0.0000 -92659.1172 0.0000 -92659.1172 -92659.1172 0.0000 -4312.5231 -4276.1265 369451.9076 -4312.5231 -4276.1265 LINE MINIMIZER BRACKET: DX 0.00054983 0.00109966 DU -0.79281 6.21818 DUDX -4068.87 792.303 10556.9 PRESSURE: 2277 -4396.05 -64.7788 -83.732 -64.7788 -4434.62 37.7057 -83.732 37.7057 -4006.11 GPRESSURE: 2277 -4390.12 -64.8133 -80.3399 -60.3465 -4434.23 40.1249 -84.3917 41.6465 -4007.38 ENERGY: 2277 3173.0931 4051.5384 5609.6871 12.8560 -110125.5136 4612.9354 0.0000 0.0000 0.0000 -92665.4035 0.0000 -92665.4035 -92665.4035 0.0000 -4278.9270 -4277.2451 369451.9076 -4278.9270 -4277.2451 LINE MINIMIZER BRACKET: DX 0.000452339 9.74907e-05 DU -0.860996 0.0681854 DUDX -4068.87 -70.1915 792.303 PRESSURE: 2278 -4396.18 -64.7687 -83.7133 -64.7687 -4434.79 37.7733 -83.7133 37.7733 -4006.47 GPRESSURE: 2278 -4390.02 -64.828 -80.3437 -60.3402 -4434.15 40.1563 -84.3976 41.6705 -4007.47 ENERGY: 2278 3173.1966 4051.5047 5609.6846 12.8556 -110125.6116 4612.9854 0.0000 0.0000 0.0000 -92665.3847 0.0000 -92665.3847 -92665.3847 0.0000 -4279.1453 -4277.2153 369451.9076 -4279.1453 -4277.2153 LINE MINIMIZER BRACKET: DX 0.000452339 9.74907e-06 DU -0.860996 0.0188098 DUDX -4068.87 -70.1915 15.9837 PRESSURE: 2279 -4396.07 -64.7756 -83.7322 -64.7756 -4434.64 37.7108 -83.7322 37.7108 -4006.15 GPRESSURE: 2279 -4390.12 -64.8125 -80.3421 -60.3437 -4434.23 40.1264 -84.3941 41.6472 -4007.39 ENERGY: 2279 3173.1035 4051.5350 5609.6869 12.8560 -110125.5283 4612.9404 0.0000 0.0000 0.0000 -92665.4065 0.0000 -92665.4065 -92665.4065 0.0000 -4278.9539 -4277.2472 369451.9076 -4278.9539 -4277.2472 LINE MINIMIZER BRACKET: DX 9.74907e-07 8.77416e-06 DU -0.00300667 0.0218165 DUDX -70.1915 -61.5776 15.9837 PRESSURE: 2280 -4396.08 -64.7728 -83.7293 -64.7728 -4434.66 37.7171 -83.7293 37.7171 -4006.19 GPRESSURE: 2280 -4390.11 -64.8122 -80.3413 -60.3413 -4434.22 40.1293 -84.3935 41.6494 -4007.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 3173.1127 4051.5320 5609.6866 12.8560 -110125.5376 4612.9449 0.0000 0.0000 0.0000 -92665.4054 0.0000 -92665.4054 -92665.4054 0.0000 -4278.9740 -4277.2451 369451.9076 -4278.9740 -4277.2451 LINE MINIMIZER BRACKET: DX 9.74907e-07 8.77416e-07 DU -0.00300667 0.00112676 DUDX -70.1915 -61.5776 -53.8255 PRESSURE: 2281 -4396.07 -64.7756 -83.7322 -64.7756 -4434.64 37.7108 -83.7322 37.7108 -4006.15 GPRESSURE: 2281 -4390.12 -64.8125 -80.3421 -60.3437 -4434.23 40.1264 -84.3941 41.6472 -4007.39 ENERGY: 2281 3173.1035 4051.5350 5609.6869 12.8560 -110125.5282 4612.9404 0.0000 0.0000 0.0000 -92665.4065 0.0000 -92665.4065 -92665.4065 0.0000 -4278.9539 -4277.2471 369451.9076 -4278.9539 -4277.2471 LINE MINIMIZER REDUCING GRADIENT FROM 9316.48 TO 9.31648 PRESSURE: 2282 -4406.18 -62.5287 -86.5578 -62.5287 -4447.9 35.7352 -86.5578 35.7352 -4006.81 GPRESSURE: 2282 -4391.85 -63.1285 -83.6525 -57.9348 -4437.13 38.6651 -87.4707 39.6249 -4000.83 ENERGY: 2282 3175.5759 4047.5249 5609.5035 12.7910 -110130.0984 4615.4032 0.0000 0.0000 0.0000 -92669.2998 0.0000 -92669.2998 -92669.2998 0.0000 -4286.9622 -4276.6075 369451.9076 -4286.9622 -4276.6075 PRESSURE: 2283 -4418.07 -60.2573 -89.5057 -60.2573 -4463.02 33.7298 -89.5057 33.7298 -4009.49 GPRESSURE: 2283 -4393.57 -61.4201 -86.9939 -55.495 -4440.1 37.2137 -90.5912 37.6043 -3994.61 ENERGY: 2283 3179.4769 4044.1102 5609.3433 12.7438 -110134.7756 4618.0549 0.0000 0.0000 0.0000 -92671.0465 0.0000 -92671.0465 -92671.0465 0.0000 -4296.8601 -4276.0922 369451.9076 -4296.8601 -4276.0922 PRESSURE: 2284 -4447.49 -55.728 -95.4849 -55.728 -4498.89 29.42 -95.4849 29.42 -4020 GPRESSURE: 2284 -4397.24 -58.0197 -93.4961 -50.6381 -4446.14 34.1156 -96.6416 33.3463 -3982.27 ENERGY: 2284 3191.5803 4039.0702 5609.0926 12.7022 -110144.2778 4623.9469 0.0000 0.0000 0.0000 -92667.8855 0.0000 -92667.8855 -92667.8855 0.0000 -4322.1232 -4275.2168 369451.9076 -4322.1232 -4275.2168 LINE MINIMIZER BRACKET: DX 0.000540091 0.00108018 DU -1.74675 3.161 DUDX -5242.93 -1154.02 7085.56 PRESSURE: 2285 -4421.75 -59.5978 -90.3345 -59.5978 -4467.64 33.1191 -90.3345 33.1191 -4010.51 GPRESSURE: 2285 -4394.04 -60.9181 -87.9216 -54.7887 -4440.95 36.7632 -91.4508 36.9956 -3992.81 ENERGY: 2285 3180.8397 4043.2526 5609.3022 12.7336 -110136.0873 4618.8398 0.0000 0.0000 0.0000 -92671.1194 0.0000 -92671.1194 -92671.1194 0.0000 -4299.9698 -4275.9347 369451.9076 -4299.9698 -4275.9347 LINE MINIMIZER BRACKET: DX 0.000152749 0.000927433 DU -0.0728931 3.23389 DUDX -1154.02 5.71674 7085.56 LINE MINIMIZER REDUCING GRADIENT FROM 9378.45 TO 9.37845 PRESSURE: 2286 -4417.65 -59.3149 -89.1553 -59.3149 -4461.72 32.6088 -89.1553 32.6088 -4007.4 GPRESSURE: 2286 -4395.09 -61.7173 -86.5543 -55.8733 -4438.32 36.2179 -89.1724 35.8859 -3992.24 ENERGY: 2286 3178.6907 4039.3474 5609.1089 12.7251 -110135.8489 4621.0352 0.0000 0.0000 0.0000 -92674.9416 0.0000 -92674.9416 -92674.9416 0.0000 -4295.5889 -4275.2160 369451.9076 -4295.5889 -4275.2160 PRESSURE: 2287 -4415.48 -59.001 -88.0951 -59.001 -4457.87 32.091 -88.0951 32.091 -4006.13 GPRESSURE: 2287 -4396.26 -62.4937 -85.2059 -56.9379 -4435.9 35.6529 -86.9278 34.7504 -3991.79 ENERGY: 2287 3178.1607 4035.9783 5608.9374 12.7253 -110135.7450 4623.4266 0.0000 0.0000 0.0000 -92676.5167 0.0000 -92676.5167 -92676.5167 0.0000 -4293.1570 -4274.6502 369451.9076 -4293.1570 -4274.6502 PRESSURE: 2288 -4416.48 -58.4552 -86.183 -58.4552 -4455.92 31.0624 -86.183 31.0624 -4009.08 GPRESSURE: 2288 -4398.5 -64.1602 -82.455 -59.166 -4431.28 34.5 -82.3853 32.4402 -3991.21 ENERGY: 2288 3181.9679 4030.8503 5608.6601 12.7515 -110135.6586 4628.8209 0.0000 0.0000 0.0000 -92672.6078 0.0000 -92672.6078 -92672.6078 0.0000 -4293.8241 -4273.6656 369451.9076 -4293.8241 -4273.6656 LINE MINIMIZER BRACKET: DX 0.0005319 0.0010638 DU -1.57506 3.90885 DUDX -4995.73 -601.126 8242.85 PRESSURE: 2289 -4415.29 -58.9629 -87.8406 -58.9629 -4457.33 31.9897 -87.8406 31.9897 -4006.1 GPRESSURE: 2289 -4396.52 -62.6731 -84.8833 -57.1774 -4435.43 35.5396 -86.4289 34.5238 -3991.72 ENERGY: 2289 3178.2492 4035.3689 5608.9058 12.7263 -110135.7396 4623.9289 0.0000 0.0000 0.0000 -92676.5605 0.0000 -92676.5605 -92676.5605 0.0000 -4292.9033 -4274.5559 369451.9076 -4292.9033 -4274.5559 LINE MINIMIZER BRACKET: DX 0.00010638 0.00095742 DU -0.0438925 3.95275 DUDX -601.126 279.641 8242.85 PRESSURE: 2290 -4415.33 -58.9721 -87.8752 -58.9721 -4457.43 32.0129 -87.8752 32.0129 -4006.11 GPRESSURE: 2290 -4396.47 -62.6384 -84.9313 -57.1308 -4435.53 35.5659 -86.5133 34.572 -3991.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 3178.2261 4035.4903 5608.9121 12.7261 -110135.7465 4623.8268 0.0000 0.0000 0.0000 -92676.5652 0.0000 -92676.5652 -92676.5652 0.0000 -4292.9547 -4274.5813 369451.9076 -4292.9547 -4274.5813 LINE MINIMIZER BRACKET: DX 8.48931e-05 2.14869e-05 DU -0.0484988 0.00460635 DUDX -601.126 101.69 279.641 PRESSURE: 2291 -4415.33 -58.9716 -87.9003 -58.9716 -4457.48 32.0256 -87.9003 32.0256 -4006.1 GPRESSURE: 2291 -4396.44 -62.6203 -84.9618 -57.1081 -4435.57 35.5801 -86.5581 34.5941 -3991.74 ENERGY: 2291 3178.2177 4035.5385 5608.9146 12.7260 -110135.7441 4623.7865 0.0000 0.0000 0.0000 -92676.5608 0.0000 -92676.5608 -92676.5608 0.0000 -4292.9704 -4274.5855 369451.9076 -4292.9704 -4274.5855 LINE MINIMIZER BRACKET: DX 8.48931e-06 2.14869e-05 DU -0.00436832 0.00460635 DUDX 31.3747 101.69 279.641 PRESSURE: 2292 -4415.33 -58.9721 -87.8752 -58.9721 -4457.43 32.0129 -87.8752 32.0129 -4006.11 GPRESSURE: 2292 -4396.47 -62.6384 -84.9313 -57.1308 -4435.53 35.5659 -86.5133 34.5719 -3991.74 ENERGY: 2292 3178.2261 4035.4903 5608.9121 12.7261 -110135.7465 4623.8268 0.0000 0.0000 0.0000 -92676.5652 0.0000 -92676.5652 -92676.5652 0.0000 -4292.9547 -4274.5813 369451.9076 -4292.9547 -4274.5813 LINE MINIMIZER REDUCING GRADIENT FROM 8660.47 TO 8.66047 PRESSURE: 2293 -4405.08 -55.6551 -88.0436 -55.6551 -4447.63 33.0604 -88.0436 33.0604 -4006.4 GPRESSURE: 2293 -4390.04 -60.0682 -86.1724 -54.778 -4429.62 34.9283 -87.871 34.7602 -3994.06 ENERGY: 2293 3176.6544 4034.1991 5608.6672 12.7539 -110138.4605 4625.9184 0.0000 0.0000 0.0000 -92680.2676 0.0000 -92680.2676 -92680.2676 0.0000 -4286.3682 -4271.2389 369451.9076 -4286.3682 -4271.2389 PRESSURE: 2294 -4396.68 -52.4695 -88.3142 -52.4695 -4439.43 34.1858 -88.3142 34.1858 -4008.47 GPRESSURE: 2294 -4383.77 -57.6282 -87.4504 -52.562 -4423.63 34.3735 -89.2642 35.0314 -3996.56 ENERGY: 2294 3176.6116 4033.3794 5608.4446 12.8020 -110141.2342 4628.1988 0.0000 0.0000 0.0000 -92681.7978 0.0000 -92681.7978 -92681.7978 0.0000 -4281.5260 -4267.9848 369451.9076 -4281.5260 -4267.9848 PRESSURE: 2295 -4384.97 -45.926 -89.1782 -45.926 -4428.31 36.4918 -89.1782 36.4918 -4017.57 GPRESSURE: 2295 -4371.24 -52.5833 -90.0985 -47.9544 -4411.83 33.3051 -92.1585 35.6234 -4001.72 ENERGY: 2295 3181.1117 4033.1574 5608.0666 12.9591 -110146.8577 4633.3480 0.0000 0.0000 0.0000 -92678.2148 0.0000 -92678.2148 -92678.2148 0.0000 -4276.9470 -4261.5988 369451.9076 -4276.9470 -4261.5988 LINE MINIMIZER BRACKET: DX 0.000545987 0.00109197 DU -1.53023 3.58299 DUDX -4657.51 -645.787 7412.53 PRESSURE: 2296 -4395.22 -51.8332 -88.3956 -51.8332 -4438.04 34.4595 -88.3956 34.4595 -4009.1 GPRESSURE: 2296 -4382.54 -57.1412 -87.7253 -52.1185 -4422.47 34.3076 -89.5614 35.134 -3997.08 ENERGY: 2296 3176.7864 4033.2721 5608.4028 12.8141 -110141.8168 4628.6780 0.0000 0.0000 0.0000 -92681.8635 0.0000 -92681.8635 -92681.8635 0.0000 -4280.7881 -4267.3634 369451.9076 -4280.7881 -4267.3634 LINE MINIMIZER BRACKET: DX 0.000109197 0.000982776 DU -0.0656319 3.64862 DUDX -645.787 157.573 7412.53 PRESSURE: 2297 -4395.38 -51.9022 -88.3907 -51.9022 -4438.18 34.4246 -88.3907 34.4246 -4009.03 GPRESSURE: 2297 -4382.67 -57.194 -87.7003 -52.1679 -4422.59 34.3075 -89.5345 35.1176 -3997.02 ENERGY: 2297 3176.7654 4033.2824 5608.4071 12.8128 -110141.7576 4628.6278 0.0000 0.0000 0.0000 -92681.8622 0.0000 -92681.8622 -92681.8622 0.0000 -4280.8630 -4267.4293 369451.9076 -4280.8630 -4267.4293 LINE MINIMIZER BRACKET: DX 1.13408e-05 0.000982776 DU -0.00131386 3.64862 DUDX 74.1014 157.573 7412.53 PRESSURE: 2298 -4395.22 -51.8332 -88.3956 -51.8332 -4438.04 34.4595 -88.3956 34.4595 -4009.1 GPRESSURE: 2298 -4382.54 -57.1412 -87.7253 -52.1185 -4422.47 34.3076 -89.5614 35.134 -3997.08 ENERGY: 2298 3176.7864 4033.2721 5608.4028 12.8141 -110141.8168 4628.6780 0.0000 0.0000 0.0000 -92681.8635 0.0000 -92681.8635 -92681.8635 0.0000 -4280.7881 -4267.3634 369451.9076 -4280.7881 -4267.3634 LINE MINIMIZER REDUCING GRADIENT FROM 9957.85 TO 9.95785 PRESSURE: 2299 -4402.6 -55.4585 -88.1836 -55.4585 -4446 32.2125 -88.1836 32.2125 -3998.69 GPRESSURE: 2299 -4386.08 -59.658 -88.2937 -55.0486 -4427.87 32.1711 -90.3238 33.3288 -3986.62 ENERGY: 2299 3178.1400 4035.1378 5608.1418 12.8570 -110151.3854 4631.4808 0.0000 0.0000 0.0000 -92685.6280 0.0000 -92685.6280 -92685.6280 0.0000 -4282.4300 -4266.8585 369451.9076 -4282.4300 -4266.8585 PRESSURE: 2300 -4411.86 -59.254 -88.098 -59.254 -4455.94 29.9336 -88.098 29.9336 -3990.26 GPRESSURE: 2300 -4389.58 -62.3258 -88.9286 -58.1435 -4433.33 29.9853 -91.1595 31.4785 -3976.33 TIMING: 2300 CPU: 26.0235, 0.011853/step Wall: 26.0235, 0.0118529/step, 0.00559722 hours remaining, 3797.773438 MB of memory 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 3181.3501 4037.4949 5607.9056 12.9225 -110160.9765 4634.5135 0.0000 0.0000 0.0000 -92686.7899 0.0000 -92686.7899 -92686.7899 0.0000 -4286.0215 -4266.4122 369451.9076 -4286.0215 -4266.4122 PRESSURE: 2301 -4436.24 -66.919 -88.0979 -66.919 -4482.03 25.5167 -88.0979 25.5167 -3979.29 GPRESSURE: 2301 -4396.64 -67.6975 -90.2058 -64.3698 -4444.68 25.7073 -92.8423 27.8809 -3956.09 ENERGY: 2301 3193.3524 4043.6832 5607.5081 13.1205 -110180.3781 4641.2985 0.0000 0.0000 0.0000 -92681.4155 0.0000 -92681.4155 -92681.4155 0.0000 -4299.1875 -4265.8024 369451.9076 -4299.1875 -4265.8024 LINE MINIMIZER BRACKET: DX 0.00050306 0.00100612 DU -1.16191 5.3744 DUDX -4862.95 247.892 10538.3 PRESSURE: 2302 -4410.88 -58.8913 -88.0998 -58.8913 -4454.85 30.1568 -88.0998 30.1568 -3991.03 GPRESSURE: 2302 -4389.26 -62.0766 -88.8599 -57.8502 -4432.78 30.1992 -91.0678 31.6573 -3977.36 ENERGY: 2302 3180.9454 4037.2371 5607.9281 12.9149 -110160.0280 4634.1997 0.0000 0.0000 0.0000 -92686.8027 0.0000 -92686.8027 -92686.8027 0.0000 -4285.5870 -4266.4672 369451.9076 -4285.5870 -4266.4672 LINE MINIMIZER BRACKET: DX 0.000452754 5.0306e-05 DU -1.17475 0.0128451 DUDX -4862.95 -264.285 247.892 PRESSURE: 2303 -4411.12 -58.9755 -88.0928 -58.9755 -4455.13 30.1066 -88.0928 30.1066 -3990.84 GPRESSURE: 2303 -4389.34 -62.132 -88.8717 -57.9171 -4432.93 30.1511 -91.0842 31.6189 -3977.11 ENERGY: 2303 3181.0466 4037.3022 5607.9224 12.9168 -110160.2731 4634.2793 0.0000 0.0000 0.0000 -92686.8058 0.0000 -92686.8058 -92686.8058 0.0000 -4285.6998 -4266.4573 369451.9076 -4285.6998 -4266.4573 LINE MINIMIZER BRACKET: DX 1.2793e-05 3.7513e-05 DU -0.00307868 0.0159238 DUDX -264.285 -134.146 247.892 PRESSURE: 2304 -4411.22 -59.0122 -88.096 -59.0122 -4455.23 30.0868 -88.096 30.0868 -3990.78 GPRESSURE: 2304 -4389.38 -62.1583 -88.8809 -57.9468 -4432.98 30.1325 -91.0954 31.6029 -3977.02 ENERGY: 2304 3181.0825 4037.3252 5607.9204 12.9175 -110160.3631 4634.3073 0.0000 0.0000 0.0000 -92686.8102 0.0000 -92686.8102 -92686.8102 0.0000 -4285.7436 -4266.4573 369451.9076 -4285.7436 -4266.4573 LINE MINIMIZER BRACKET: DX 4.50405e-06 3.30089e-05 DU -0.00441868 0.0203424 DUDX -134.146 -88.3268 247.892 PRESSURE: 2305 -4411.28 -59.0341 -88.0936 -59.0341 -4455.3 30.0725 -88.0936 30.0725 -3990.73 GPRESSURE: 2305 -4389.39 -62.1729 -88.883 -57.9643 -4433.01 30.1188 -91.0988 31.5914 -3976.95 ENERGY: 2305 3181.1089 4037.3421 5607.9189 12.9180 -110160.4220 4634.3279 0.0000 0.0000 0.0000 -92686.8062 0.0000 -92686.8062 -92686.8062 0.0000 -4285.7684 -4266.4501 369451.9076 -4285.7684 -4266.4501 LINE MINIMIZER BRACKET: DX 4.50405e-06 3.30089e-06 DU -0.00441868 0.00399133 DUDX -134.146 -88.3268 -54.7506 PRESSURE: 2306 -4411.22 -59.0122 -88.096 -59.0122 -4455.23 30.0868 -88.096 30.0868 -3990.78 GPRESSURE: 2306 -4389.38 -62.1583 -88.8809 -57.9468 -4432.98 30.1325 -91.0954 31.6029 -3977.02 ENERGY: 2306 3181.0825 4037.3252 5607.9204 12.9175 -110160.3631 4634.3073 0.0000 0.0000 0.0000 -92686.8102 0.0000 -92686.8102 -92686.8102 0.0000 -4285.7436 -4266.4573 369451.9076 -4285.7436 -4266.4573 LINE MINIMIZER REDUCING GRADIENT FROM 10579.7 TO 10.5797 PRESSURE: 2307 -4404.43 -56.8082 -89.6458 -56.8082 -4446.12 30.8215 -89.6458 30.8215 -3991.45 GPRESSURE: 2307 -4383.84 -59.1234 -90.1256 -55.4419 -4424.5 30.5611 -92.6678 31.6627 -3977.69 ENERGY: 2307 3180.9846 4040.3948 5607.6673 12.9608 -110170.2280 4637.3061 0.0000 0.0000 0.0000 -92690.9143 0.0000 -92690.9143 -92690.9143 0.0000 -4280.6672 -4262.0094 369451.9076 -4280.6672 -4262.0094 PRESSURE: 2308 -4399.71 -54.631 -91.1508 -54.631 -4439.19 31.6282 -91.1508 31.6282 -3994.11 GPRESSURE: 2308 -4378.35 -56.113 -91.2612 -52.9536 -4416.19 31.0371 -94.1242 31.7624 -3978.42 ENERGY: 2308 3182.3487 4043.9452 5607.4337 13.0152 -110180.2367 4640.5513 0.0000 0.0000 0.0000 -92692.9428 0.0000 -92692.9428 -92692.9428 0.0000 -4277.6703 -4257.6559 369451.9076 -4277.6703 -4257.6559 PRESSURE: 2309 -4396 -50.2563 -94.3531 -50.2563 -4430.83 33.3387 -94.3531 33.3387 -4005.01 GPRESSURE: 2309 -4367.08 -50.0716 -93.5037 -47.961 -4399.06 31.9754 -97.0307 31.9656 -3979.67 ENERGY: 2309 3189.4811 4052.4863 5607.0248 13.1571 -110200.1070 4647.8144 0.0000 0.0000 0.0000 -92690.1433 0.0000 -92690.1433 -92690.1433 0.0000 -4277.2792 -4248.6063 369451.9076 -4277.2792 -4248.6063 LINE MINIMIZER BRACKET: DX 0.000492151 0.000984302 DU -2.02846 2.79949 DUDX -6212.28 -1824.13 7032.34 PRESSURE: 2310 -4398.34 -53.7756 -91.7195 -53.7756 -4436.91 31.8992 -91.7195 31.8992 -3995.65 GPRESSURE: 2310 -4376.15 -54.935 -91.6655 -51.9836 -4412.83 31.1655 -94.6565 31.7469 -3978.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 3183.2797 4045.4630 5607.3477 13.0394 -110184.0976 4641.8880 0.0000 0.0000 0.0000 -92693.0798 0.0000 -92693.0798 -92693.0798 0.0000 -4276.9695 -4255.8885 369451.9076 -4276.9695 -4255.8885 LINE MINIMIZER BRACKET: DX 0.000192309 0.000791993 DU -0.137013 2.9365 DUDX -1824.13 -103.376 7032.34 PRESSURE: 2311 -4397.88 -53.4135 -91.9726 -53.4135 -4436.05 32.065 -91.9726 32.065 -3996.39 GPRESSURE: 2311 -4375.24 -54.4388 -91.8488 -51.5704 -4411.44 31.2721 -94.8912 31.7954 -3978.82 ENERGY: 2311 3183.7283 4046.1094 5607.3131 13.0499 -110185.6963 4642.4499 0.0000 0.0000 0.0000 -92693.0456 0.0000 -92693.0456 -92693.0456 0.0000 -4276.7750 -4255.1653 369451.9076 -4276.7750 -4255.1653 LINE MINIMIZER BRACKET: DX 0.000192309 7.91993e-05 DU -0.137013 0.0342319 DUDX -1824.13 -103.376 606.534 PRESSURE: 2312 -4398.29 -53.7414 -91.7477 -53.7414 -4436.83 31.9217 -91.7477 31.9217 -3995.73 GPRESSURE: 2312 -4376.06 -54.8874 -91.6873 -51.9444 -4412.7 31.1821 -94.682 31.7583 -3978.7 ENERGY: 2312 3183.3229 4045.5271 5607.3442 13.0405 -110184.2608 4641.9439 0.0000 0.0000 0.0000 -92693.0822 0.0000 -92693.0822 -92693.0822 0.0000 -4276.9512 -4255.8195 369451.9076 -4276.9512 -4255.8195 LINE MINIMIZER BRACKET: DX 7.91993e-06 7.12794e-05 DU -0.00243822 0.0366701 DUDX -103.376 -32.3766 606.534 PRESSURE: 2313 -4398.25 -53.7029 -91.7679 -53.7029 -4436.76 31.9398 -91.7679 31.9398 -3995.78 GPRESSURE: 2313 -4375.98 -54.8356 -91.7007 -51.9019 -4412.58 31.1956 -94.7003 31.7656 -3978.7 ENERGY: 2313 3183.3621 4045.5849 5607.3411 13.0414 -110184.4040 4641.9943 0.0000 0.0000 0.0000 -92693.0804 0.0000 -92693.0804 -92693.0804 0.0000 -4276.9315 -4255.7532 369451.9076 -4276.9315 -4255.7532 LINE MINIMIZER BRACKET: DX 7.91993e-06 7.12794e-06 DU -0.00243822 0.00181901 DUDX -103.376 -32.3766 31.4983 PRESSURE: 2314 -4398.29 -53.7378 -91.7501 -53.7378 -4436.82 31.9223 -91.7501 31.9223 -3995.73 GPRESSURE: 2314 -4376.05 -54.8826 -91.689 -51.9403 -4412.68 31.1821 -94.6842 31.7578 -3978.7 ENERGY: 2314 3183.3268 4045.5328 5607.3439 13.0406 -110184.2745 4641.9489 0.0000 0.0000 0.0000 -92693.0815 0.0000 -92693.0815 -92693.0815 0.0000 -4276.9486 -4255.8123 369451.9076 -4276.9486 -4255.8123 LINE MINIMIZER BRACKET: DX 7.91993e-06 7.12794e-07 DU -0.00243822 0.000743206 DUDX -103.376 -32.3766 -25.9863 PRESSURE: 2315 -4398.29 -53.7414 -91.7477 -53.7414 -4436.83 31.9217 -91.7477 31.9217 -3995.73 GPRESSURE: 2315 -4376.06 -54.8874 -91.6873 -51.9444 -4412.7 31.1821 -94.682 31.7583 -3978.7 ENERGY: 2315 3183.3229 4045.5271 5607.3442 13.0405 -110184.2608 4641.9439 0.0000 0.0000 0.0000 -92693.0823 0.0000 -92693.0823 -92693.0823 0.0000 -4276.9512 -4255.8195 369451.9076 -4276.9512 -4255.8195 LINE MINIMIZER REDUCING GRADIENT FROM 9351.83 TO 9.35183 PRESSURE: 2316 -4382.7 -53.8567 -90.6223 -53.8567 -4425.16 30.8918 -90.6223 30.8918 -3983.47 GPRESSURE: 2316 -4375.59 -55.1685 -90.8086 -52.6779 -4415.02 29.5772 -94.0818 30.5363 -3977.35 ENERGY: 2316 3178.0791 4048.2662 5607.2051 12.9784 -110187.9356 4644.7807 0.0000 0.0000 0.0000 -92696.6260 0.0000 -92696.6260 -92696.6260 0.0000 -4263.7752 -4255.9851 369451.9076 -4263.7752 -4255.9851 PRESSURE: 2317 -4368.88 -53.9521 -89.5643 -53.9521 -4415.58 29.9154 -89.5643 29.9154 -3972.89 GPRESSURE: 2317 -4375.09 -55.4335 -89.933 -53.385 -4417.6 27.993 -93.4866 29.3382 -3975.96 ENERGY: 2317 3174.4615 4051.5401 5607.0890 12.9302 -110191.7037 4647.8433 0.0000 0.0000 0.0000 -92697.8395 0.0000 -92697.8395 -92697.8395 0.0000 -4252.4514 -4256.2174 369451.9076 -4252.4514 -4256.2174 PRESSURE: 2318 -4346.6 -54.2119 -87.777 -54.2119 -4402.08 27.978 -87.777 27.978 -3957.06 GPRESSURE: 2318 -4374.02 -56.006 -88.3329 -54.8508 -4422.99 24.7733 -92.4508 26.8828 -3973.26 ENERGY: 2318 3172.1009 4059.6946 5606.9256 12.8755 -110199.4316 4654.6748 0.0000 0.0000 0.0000 -92693.1601 0.0000 -92693.1601 -92693.1601 0.0000 -4235.2454 -4256.7555 369451.9076 -4235.2454 -4256.7555 LINE MINIMIZER BRACKET: DX 0.000518046 0.00103609 DU -1.21354 4.6794 DUDX -4794.03 -226.95 8951.69 PRESSURE: 2319 -4366.29 -53.9715 -89.3887 -53.9715 -4413.93 29.726 -89.3887 29.726 -3971.01 GPRESSURE: 2319 -4374.95 -55.4841 -89.7902 -53.5243 -4418.16 27.6808 -93.3972 29.1022 -3975.7 ENERGY: 2319 3173.9330 4052.2591 5607.0686 12.9222 -110192.4676 4648.4835 0.0000 0.0000 0.0000 -92697.8012 0.0000 -92697.8012 -92697.8012 0.0000 -4250.4076 -4256.2696 369451.9076 -4250.4076 -4256.2696 LINE MINIMIZER BRACKET: DX 0.000518046 0.000103609 DU -1.21354 0.0383897 DUDX -4794.03 -226.95 688.333 PRESSURE: 2320 -4368.39 -53.9528 -89.5414 -53.9528 -4415.28 29.8788 -89.5414 29.8788 -3972.53 GPRESSURE: 2320 -4375.07 -55.4407 -89.9166 -53.4079 -4417.72 27.9332 -93.479 29.292 -3975.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 3174.3561 4051.6750 5607.0851 12.9286 -110191.8563 4647.9642 0.0000 0.0000 0.0000 -92697.8472 0.0000 -92697.8472 -92697.8472 0.0000 -4252.0658 -4256.2355 369451.9076 -4252.0658 -4256.2355 LINE MINIMIZER BRACKET: DX 1.96779e-05 8.39312e-05 DU -0.0076873 0.046077 DUDX -226.95 -53.0265 688.333 PRESSURE: 2321 -4368.17 -53.9579 -89.5154 -53.9579 -4415.12 29.8661 -89.5154 29.8661 -3972.38 GPRESSURE: 2321 -4375.06 -55.4479 -89.8935 -53.4237 -4417.75 27.9093 -93.46 29.2759 -3975.89 ENERGY: 2321 3174.3119 4051.7328 5607.0834 12.9280 -110191.9112 4648.0158 0.0000 0.0000 0.0000 -92697.8392 0.0000 -92697.8392 -92697.8392 0.0000 -4251.8913 -4256.2326 369451.9076 -4251.8913 -4256.2326 LINE MINIMIZER BRACKET: DX 1.96779e-05 8.39312e-06 DU -0.0076873 0.00799292 DUDX -226.95 -53.0265 21.1159 PRESSURE: 2322 -4368.37 -53.9526 -89.5399 -53.9526 -4415.26 29.8775 -89.5399 29.8775 -3972.52 GPRESSURE: 2322 -4375.07 -55.4407 -89.9154 -53.4087 -4417.73 27.9309 -93.4782 29.2903 -3975.91 ENERGY: 2322 3174.3517 4051.6808 5607.0849 12.9286 -110191.8631 4647.9694 0.0000 0.0000 0.0000 -92697.8478 0.0000 -92697.8478 -92697.8478 0.0000 -4252.0497 -4256.2365 369451.9076 -4252.0497 -4256.2365 LINE MINIMIZER BRACKET: DX 8.39312e-07 7.55381e-06 DU -0.000530772 0.00852369 DUDX -53.0265 -45.6154 21.1159 PRESSURE: 2323 -4368.34 -53.9529 -89.5399 -53.9529 -4415.25 29.876 -89.5399 29.876 -3972.5 GPRESSURE: 2323 -4375.07 -55.441 -89.9159 -53.4103 -4417.73 27.9283 -93.4798 29.2884 -3975.91 ENERGY: 2323 3174.3477 4051.6860 5607.0848 12.9285 -110191.8665 4647.9740 0.0000 0.0000 0.0000 -92697.8455 0.0000 -92697.8455 -92697.8455 0.0000 -4252.0323 -4256.2346 369451.9076 -4252.0323 -4256.2346 LINE MINIMIZER BRACKET: DX 8.39312e-07 7.55381e-07 DU -0.000530772 0.00222906 DUDX -53.0265 -45.6154 -38.9431 PRESSURE: 2324 -4368.37 -53.9526 -89.5399 -53.9526 -4415.26 29.8775 -89.5399 29.8775 -3972.52 GPRESSURE: 2324 -4375.07 -55.4407 -89.9153 -53.4087 -4417.73 27.9309 -93.4782 29.2903 -3975.91 ENERGY: 2324 3174.3517 4051.6808 5607.0849 12.9286 -110191.8631 4647.9694 0.0000 0.0000 0.0000 -92697.8478 0.0000 -92697.8478 -92697.8478 0.0000 -4252.0497 -4256.2365 369451.9076 -4252.0497 -4256.2365 LINE MINIMIZER REDUCING GRADIENT FROM 7921.37 TO 7.92137 PRESSURE: 2325 -4356.22 -54.2233 -88.6207 -54.2233 -4398.8 27.905 -88.6207 27.905 -3953.76 GPRESSURE: 2325 -4374.1 -55.8107 -89.9669 -53.618 -4415.5 27.1822 -92.9465 28.4615 -3968.19 ENERGY: 2325 3170.5133 4052.6555 5606.9501 12.8227 -110194.5237 4650.5534 0.0000 0.0000 0.0000 -92701.0286 0.0000 -92701.0286 -92701.0286 0.0000 -4236.2612 -4252.5979 369451.9076 -4236.2612 -4252.5979 PRESSURE: 2326 -4345.7 -54.5727 -87.8097 -54.5727 -4383.87 25.8773 -87.8097 25.8773 -3936.52 GPRESSURE: 2326 -4373.22 -56.2567 -90.079 -53.925 -4413.27 26.372 -92.478 27.5755 -3960.54 ENERGY: 2326 3168.2252 4054.1764 5606.8394 12.7417 -110197.2079 4653.3226 0.0000 0.0000 0.0000 -92701.9026 0.0000 -92701.9026 -92701.9026 0.0000 -4222.0298 -4249.0090 369451.9076 -4222.0298 -4249.0090 PRESSURE: 2327 -4329.49 -55.1491 -86.2762 -55.1491 -4358.93 21.7987 -86.2762 21.7987 -3907.12 GPRESSURE: 2327 -4371.7 -57.0336 -90.2775 -54.4006 -4409.13 24.7313 -91.4946 25.7808 -3945.94 ENERGY: 2327 3168.2960 4058.8541 5606.6896 12.6530 -110202.9282 4659.4377 0.0000 0.0000 0.0000 -92696.9977 0.0000 -92696.9977 -92696.9977 0.0000 -4198.5128 -4242.2570 369451.9076 -4198.5128 -4242.2570 LINE MINIMIZER BRACKET: DX 0.000557116 0.00111423 DU -0.873933 4.90486 DUDX -3822.01 279.088 8502.32 PRESSURE: 2328 -4346.66 -54.5365 -87.8909 -54.5365 -4385.31 26.0682 -87.8909 26.0682 -3938.19 GPRESSURE: 2328 -4373.28 -56.2103 -90.0693 -53.8922 -4413.51 26.4414 -92.5275 27.6513 -3961.31 ENERGY: 2328 3168.3843 4053.9998 5606.8494 12.7487 -110196.9405 4653.0372 0.0000 0.0000 0.0000 -92701.9211 0.0000 -92701.9211 -92701.9211 0.0000 -4223.3851 -4249.3681 369451.9076 -4223.3851 -4249.3681 LINE MINIMIZER BRACKET: DX 0.000501404 5.57116e-05 DU -0.892451 0.018518 DUDX -3822.01 -131.462 279.088 PRESSURE: 2329 -4346.52 -54.5396 -87.8802 -54.5396 -4385.12 26.0436 -87.8802 26.0436 -3937.96 GPRESSURE: 2329 -4373.27 -56.2143 -90.0717 -53.8949 -4413.48 26.4344 -92.5217 27.6427 -3961.22 ENERGY: 2329 3168.3608 4054.0245 5606.8479 12.7477 -110196.9865 4653.0776 0.0000 0.0000 0.0000 -92701.9280 0.0000 -92701.9280 -92701.9280 0.0000 -4223.2006 -4249.3252 369451.9076 -4223.2006 -4249.3252 LINE MINIMIZER BRACKET: DX 7.89468e-06 4.78169e-05 DU -0.00688943 0.0254075 DUDX -131.462 -73.271 279.088 PRESSURE: 2330 -4346.44 -54.5462 -87.8764 -54.5462 -4384.99 26.0303 -87.8764 26.0303 -3937.82 GPRESSURE: 2330 -4373.27 -56.2218 -90.0761 -53.9014 -4413.47 26.4317 -92.5203 27.6391 -3961.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 3168.3468 4054.0395 5606.8471 12.7471 -110197.0109 4653.1020 0.0000 0.0000 0.0000 -92701.9284 0.0000 -92701.9284 -92701.9284 0.0000 -4223.0854 -4249.2961 369451.9076 -4223.0854 -4249.2961 LINE MINIMIZER BRACKET: DX 4.78169e-06 4.30352e-05 DU -0.00046952 0.025877 DUDX -73.271 -38.0449 279.088 PRESSURE: 2331 -4346.36 -54.5476 -87.8657 -54.5476 -4384.88 26.0136 -87.8657 26.0136 -3937.68 GPRESSURE: 2331 -4373.26 -56.2246 -90.0723 -53.9025 -4413.44 26.4246 -92.5125 27.6317 -3961.08 ENERGY: 2331 3168.3342 4054.0531 5606.8463 12.7465 -110197.0263 4653.1240 0.0000 0.0000 0.0000 -92701.9222 0.0000 -92701.9222 -92701.9222 0.0000 -4222.9750 -4249.2631 369451.9076 -4222.9750 -4249.2631 LINE MINIMIZER BRACKET: DX 4.78169e-06 4.30352e-06 DU -0.00046952 0.00624944 DUDX -73.271 -38.0449 -6.30907 PRESSURE: 2332 -4346.44 -54.5462 -87.8764 -54.5462 -4384.99 26.0303 -87.8764 26.0303 -3937.82 GPRESSURE: 2332 -4373.27 -56.2218 -90.0761 -53.9014 -4413.47 26.4317 -92.5203 27.6391 -3961.15 ENERGY: 2332 3168.3468 4054.0395 5606.8471 12.7471 -110197.0108 4653.1020 0.0000 0.0000 0.0000 -92701.9284 0.0000 -92701.9284 -92701.9284 0.0000 -4223.0854 -4249.2961 369451.9076 -4223.0854 -4249.2961 LINE MINIMIZER REDUCING GRADIENT FROM 8671.49 TO 8.67149 PRESSURE: 2333 -4353.12 -54.1839 -90.404 -54.1839 -4389.72 26.3106 -90.404 26.3106 -3950.73 GPRESSURE: 2333 -4374.24 -55.2109 -91.4005 -51.9849 -4415.39 27.1119 -93.3628 28.3458 -3966.54 ENERGY: 2333 3169.3577 4055.1644 5606.6944 12.7219 -110205.5340 4656.1272 0.0000 0.0000 0.0000 -92705.4684 0.0000 -92705.4684 -92705.4684 0.0000 -4231.1893 -4252.0581 369451.9076 -4231.1893 -4252.0581 PRESSURE: 2334 -4361.36 -53.7383 -93.0389 -53.7383 -4395.95 26.5835 -93.0389 26.5835 -3965.32 GPRESSURE: 2334 -4375.08 -54.1309 -92.7567 -49.9823 -4417.2 27.8032 -94.2441 29.0613 -3972.01 ENERGY: 2334 3171.7974 4056.7695 5606.5621 12.7111 -110213.9967 4659.3481 0.0000 0.0000 0.0000 -92706.8085 0.0000 -92706.8085 -92706.8085 0.0000 -4240.8728 -4254.7627 369451.9076 -4240.8728 -4254.7627 PRESSURE: 2335 -4383.14 -52.8467 -98.4697 -52.8467 -4414.04 27.165 -98.4697 27.165 -3999.83 GPRESSURE: 2335 -4377.09 -51.9772 -95.4192 -45.9818 -4421.6 29.2667 -95.9424 30.584 -3983.42 ENERGY: 2335 3180.9746 4061.4214 5606.3588 12.7329 -110231.4191 4666.4003 0.0000 0.0000 0.0000 -92703.5312 0.0000 -92703.5312 -92703.5312 0.0000 -4265.6675 -4260.7019 369451.9076 -4265.6675 -4260.7019 LINE MINIMIZER BRACKET: DX 0.000526483 0.00105297 DU -1.34012 3.2773 DUDX -4706.61 -727.299 7286.84 PRESSURE: 2336 -4363.24 -53.64 -93.5716 -53.64 -4397.46 26.6673 -93.5716 26.6673 -3968.46 GPRESSURE: 2336 -4375.28 -53.9036 -93.026 -49.5739 -4417.64 27.9735 -94.4159 29.2355 -3973.13 ENERGY: 2336 3172.4570 4057.1482 5606.5381 12.7106 -110215.7333 4660.0162 0.0000 0.0000 0.0000 -92706.8631 0.0000 -92706.8631 -92706.8631 0.0000 -4243.0523 -4255.3512 369451.9076 -4243.0523 -4255.3512 LINE MINIMIZER BRACKET: DX 0.000105297 0.00094767 DU -0.0545726 3.33187 DUDX -727.299 70.6192 7286.84 PRESSURE: 2337 -4363.07 -53.6484 -93.5277 -53.6484 -4397.32 26.6632 -93.5277 26.6632 -3968.15 GPRESSURE: 2337 -4375.28 -53.9251 -93.0083 -49.6137 -4417.61 27.9603 -94.4089 29.2213 -3973.02 ENERGY: 2337 3172.3884 4057.1095 5606.5405 12.7106 -110215.5738 4659.9491 0.0000 0.0000 0.0000 -92706.8757 0.0000 -92706.8757 -92706.8757 0.0000 -4242.8462 -4255.3074 369451.9076 -4242.8462 -4255.3074 LINE MINIMIZER BRACKET: DX 9.4767e-05 1.05297e-05 DU -0.0671596 0.012587 DUDX -727.299 -9.14477 70.6192 PRESSURE: 2338 -4363.09 -53.6492 -93.5348 -53.6492 -4397.34 26.6669 -93.5348 26.6669 -3968.18 GPRESSURE: 2338 -4375.29 -53.9245 -93.0128 -49.6114 -4417.62 27.9647 -94.4126 29.2262 -3973.04 ENERGY: 2338 3172.3953 4057.1133 5606.5403 12.7106 -110215.5915 4659.9558 0.0000 0.0000 0.0000 -92706.8762 0.0000 -92706.8762 -92706.8762 0.0000 -4242.8686 -4255.3135 369451.9076 -4242.8686 -4255.3135 LINE MINIMIZER BRACKET: DX 1.05297e-06 9.4767e-06 DU -0.000555029 0.013142 DUDX -9.14477 -1.16727 70.6192 LINE MINIMIZER REDUCING GRADIENT FROM 9453.58 TO 9.45358 PRESSURE: 2339 -4374.45 -54.1959 -93.2411 -54.1959 -4410.81 26.6523 -93.2411 26.6523 -3973 GPRESSURE: 2339 -4374.74 -55.2837 -92.3259 -51.1621 -4418.86 26.3281 -93.4834 27.7315 -3965.69 ENERGY: 2339 3175.3595 4056.5612 5606.4295 12.7311 -110224.7087 4662.9209 0.0000 0.0000 0.0000 -92710.7065 0.0000 -92710.7065 -92710.7065 0.0000 -4252.7518 -4253.0967 369451.9076 -4252.7518 -4253.0967 PRESSURE: 2340 -4387.54 -54.8245 -93.0341 -54.8245 -4426.1 26.6292 -93.0341 26.6292 -3979.74 GPRESSURE: 2340 -4374.09 -56.7304 -91.6332 -52.8013 -4420.12 24.6752 -92.55 26.2322 -3958.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 3179.7166 4056.3851 5606.3397 12.7627 -110233.8688 4666.1009 0.0000 0.0000 0.0000 -92712.5639 0.0000 -92712.5639 -92712.5639 0.0000 -4264.4604 -4250.9018 369451.9076 -4264.4604 -4250.9018 PRESSURE: 2341 -4419.3 -55.8528 -92.633 -55.8528 -4462.01 26.5341 -92.633 26.5341 -3998.4 GPRESSURE: 2341 -4372.9 -59.394 -89.9871 -55.8344 -4422.52 21.2952 -90.4525 23.172 -3943.95 ENERGY: 2341 3192.6305 4057.1606 5606.2225 12.8593 -110252.2259 4673.1322 0.0000 0.0000 0.0000 -92710.2209 0.0000 -92710.2209 -92710.2209 0.0000 -4293.2365 -4246.4535 369451.9076 -4293.2365 -4246.4535 LINE MINIMIZER BRACKET: DX 0.00050008 0.00100016 DU -1.85747 2.34309 DUDX -5529.84 -1585.88 6378.05 PRESSURE: 2342 -4393.42 -55.0311 -92.9002 -55.0311 -4432.79 26.635 -92.9002 26.635 -3983.01 GPRESSURE: 2342 -4373.92 -57.2657 -91.2747 -53.4181 -4420.62 24.0172 -92.1014 25.6367 -3955.62 ENERGY: 2342 3181.8711 4056.4205 5606.3093 12.7786 -110237.6131 4667.4469 0.0000 0.0000 0.0000 -92712.7867 0.0000 -92712.7867 -92712.7867 0.0000 -4269.7390 -4250.0545 369451.9076 -4269.7390 -4250.0545 LINE MINIMIZER BRACKET: DX 0.000201871 0.000798289 DU -0.222772 2.56586 DUDX -1585.88 12.509 6378.05 PRESSURE: 2343 -4392.82 -55.0118 -92.9076 -55.0118 -4432.09 26.6195 -92.9076 26.6195 -3982.64 GPRESSURE: 2343 -4373.93 -57.2136 -91.3071 -53.3588 -4420.55 24.0688 -92.1404 25.6803 -3955.88 ENERGY: 2343 3181.6454 4056.4142 5606.3122 12.7769 -110237.2225 4667.3106 0.0000 0.0000 0.0000 -92712.7632 0.0000 -92712.7632 -92712.7632 0.0000 -4269.1811 -4250.1226 369451.9076 -4269.1811 -4250.1226 LINE MINIMIZER BRACKET: DX 2.01871e-05 0.000798289 DU -0.023552 2.56586 DUDX -147.299 12.509 6378.05 PRESSURE: 2344 -4393.36 -55.031 -92.9015 -55.031 -4432.71 26.6323 -92.9015 26.6323 -3982.97 GPRESSURE: 2344 -4373.92 -57.2624 -91.279 -53.4135 -4420.61 24.0211 -92.106 25.6399 -3955.65 ENERGY: 2344 3181.8484 4056.4198 5606.3096 12.7784 -110237.5720 4667.4332 0.0000 0.0000 0.0000 -92712.7825 0.0000 -92712.7825 -92712.7825 0.0000 -4269.6809 -4250.0589 369451.9076 -4269.6809 -4250.0589 LINE MINIMIZER BRACKET: DX 2.01871e-06 0.000798289 DU -0.00424482 2.56586 DUDX -3.43096 12.509 6378.05 LINE MINIMIZER REDUCING GRADIENT FROM 10028.6 TO 10.0286 PRESSURE: 2345 -4388.8 -52.4491 -92.8389 -52.4491 -4427.49 24.5906 -92.8389 24.5906 -3978.23 GPRESSURE: 2345 -4371.4 -55.4223 -93.8794 -52.1292 -4415.52 23.126 -95.6191 23.9938 -3955.78 ENERGY: 2345 3180.7519 4053.0090 5606.1181 12.8225 -110239.5274 4670.2572 0.0000 0.0000 0.0000 -92716.5688 0.0000 -92716.5688 -92716.5688 0.0000 -4264.8377 -4247.5643 369451.9076 -4264.8377 -4247.5643 PRESSURE: 2346 -4386.14 -49.8547 -92.8859 -49.8547 -4424.11 22.5511 -92.8859 22.5511 -3975.34 GPRESSURE: 2346 -4368.83 -53.5902 -96.4949 -50.843 -4410.34 22.262 -99.1434 22.3713 -3955.9 ENERGY: 2346 3181.1838 4050.0326 5605.9483 12.8856 -110241.4383 4673.3122 0.0000 0.0000 0.0000 -92718.0758 0.0000 -92718.0758 -92718.0758 0.0000 -4261.8609 -4245.0216 369451.9076 -4261.8609 -4245.0216 PRESSURE: 2347 -4386.77 -44.4674 -93.4246 -44.4674 -4423.41 18.3568 -93.4246 18.3568 -3975.35 GPRESSURE: 2347 -4363.81 -49.7828 -101.895 -48.1413 -4400.24 20.5084 -106.369 19.1219 -3956.34 ENERGY: 2347 3186.6409 4045.3843 5605.6738 13.0683 -110245.4725 4680.1452 0.0000 0.0000 0.0000 -92714.5599 0.0000 -92714.5599 -92714.5599 0.0000 -4261.8439 -4240.1285 369451.9076 -4261.8439 -4240.1285 LINE MINIMIZER BRACKET: DX 0.000482884 0.000965768 DU -1.50697 3.51586 DUDX -5501.84 -959.9 8190.63 PRESSURE: 2348 -4385.87 -49.2997 -92.9256 -49.2997 -4423.64 22.1032 -92.9256 22.1032 -3974.95 GPRESSURE: 2348 -4368.33 -53.1969 -97.058 -50.5657 -4409.25 22.0629 -99.8962 22.0157 -3955.9 ENERGY: 2348 3181.4667 4049.4664 5605.9156 12.9012 -110241.8426 4673.9795 0.0000 0.0000 0.0000 -92718.1133 0.0000 -92718.1133 -92718.1133 0.0000 -4261.4863 -4244.4959 369451.9076 -4261.4863 -4244.4959 LINE MINIMIZER BRACKET: DX 0.000100757 0.000865011 DU -0.0374743 3.55333 DUDX -959.9 -9.95262 8190.63 LINE MINIMIZER REDUCING GRADIENT FROM 9460.32 TO 9.46032 PRESSURE: 2349 -4374.03 -53.9669 -93.1835 -53.9669 -4415.82 20.3031 -93.1835 20.3031 -3966.49 GPRESSURE: 2349 -4365.24 -56.3698 -97.0392 -53.5361 -4408.45 21.6832 -101.177 21.3656 -3957.94 ENERGY: 2349 3178.4923 4045.6380 5605.6625 12.9122 -110240.9171 4676.7115 0.0000 0.0000 0.0000 -92721.5006 0.0000 -92721.5006 -92721.5006 0.0000 -4252.1147 -4243.8786 369451.9076 -4252.1147 -4243.8786 PRESSURE: 2350 -4364.13 -58.6977 -93.5548 -58.6977 -4409.96 18.5669 -93.5548 18.5669 -3959.85 GPRESSURE: 2350 -4362.22 -59.6129 -97.0527 -56.5818 -4407.77 21.3959 -102.497 20.8025 -3960.01 TIMING: 2350 CPU: 26.5755, 0.0110397/step Wall: 26.5755, 0.0110397/step, 0.00505987 hours remaining, 3797.773438 MB of memory 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 3177.2842 4042.3620 5605.4364 12.9408 -110240.0197 4679.6569 0.0000 0.0000 0.0000 -92722.3393 0.0000 -92722.3393 -92722.3393 0.0000 -4244.6457 -4243.3338 369451.9076 -4244.6457 -4243.3338 PRESSURE: 2351 -4349.92 -67.9809 -94.4363 -67.9809 -4404.05 15.0948 -94.4363 15.0948 -3952.67 GPRESSURE: 2351 -4356.21 -65.9397 -96.9845 -62.497 -4406.7 20.8787 -105.038 19.7421 -3964.85 ENERGY: 2351 3180.1588 4037.4728 5605.0657 13.0512 -110238.4546 4686.2142 0.0000 0.0000 0.0000 -92716.4918 0.0000 -92716.4918 -92716.4918 0.0000 -4235.5463 -4242.5892 369451.9076 -4235.5463 -4242.5892 LINE MINIMIZER BRACKET: DX 0.00049411 0.000988221 DU -0.8387 5.84748 DUDX -4334.01 801.452 11116.3 PRESSURE: 2352 -4365.59 -57.9395 -93.4803 -57.9395 -4410.8 18.8504 -93.4803 18.8504 -3960.81 GPRESSURE: 2352 -4362.71 -59.0959 -97.0409 -56.0934 -4407.91 21.4451 -102.276 20.8948 -3959.69 ENERGY: 2352 3177.3592 4042.8501 5605.4708 12.9351 -110240.1792 4679.1700 0.0000 0.0000 0.0000 -92722.3941 0.0000 -92722.3941 -92722.3941 0.0000 -4245.7340 -4243.4346 369451.9076 -4245.7340 -4243.4346 LINE MINIMIZER BRACKET: DX 0.000414873 7.92377e-05 DU -0.893487 0.0547865 DUDX -4334.01 -22.9014 801.452 PRESSURE: 2353 -4365.43 -58.0137 -93.4909 -58.0137 -4410.72 18.8232 -93.4909 18.8232 -3960.71 GPRESSURE: 2353 -4362.64 -59.1464 -97.0461 -56.1409 -4407.89 21.4403 -102.301 20.8869 -3959.72 ENERGY: 2353 3177.3496 4042.8007 5605.4673 12.9356 -110240.1581 4679.2184 0.0000 0.0000 0.0000 -92722.3864 0.0000 -92722.3864 -92722.3864 0.0000 -4245.6175 -4243.4187 369451.9076 -4245.6175 -4243.4187 LINE MINIMIZER BRACKET: DX 0.000414873 7.92377e-06 DU -0.893487 0.00766719 DUDX -4334.01 -22.9014 59.5769 PRESSURE: 2354 -4365.58 -57.9474 -93.4802 -57.9474 -4410.8 18.8477 -93.4802 18.8477 -3960.8 GPRESSURE: 2354 -4362.7 -59.1014 -97.0405 -56.0986 -4407.91 21.4448 -102.277 20.8939 -3959.69 ENERGY: 2354 3177.3582 4042.8452 5605.4704 12.9351 -110240.1788 4679.1748 0.0000 0.0000 0.0000 -92722.3950 0.0000 -92722.3950 -92722.3950 0.0000 -4245.7241 -4243.4348 369451.9076 -4245.7241 -4243.4348 LINE MINIMIZER BRACKET: DX 7.92377e-07 7.13139e-06 DU -0.000941804 0.00860899 DUDX -22.9014 -14.6669 59.5769 PRESSURE: 2355 -4365.56 -57.953 -93.4815 -57.953 -4410.79 18.8455 -93.4815 18.8455 -3960.79 GPRESSURE: 2355 -4362.7 -59.1046 -97.0412 -56.1019 -4407.9 21.4445 -102.28 20.8934 -3959.7 ENERGY: 2355 3177.3573 4042.8407 5605.4701 12.9352 -110240.1776 4679.1792 0.0000 0.0000 0.0000 -92722.3951 0.0000 -92722.3951 -92722.3951 0.0000 -4245.7143 -4243.4340 369451.9076 -4245.7143 -4243.4340 LINE MINIMIZER BRACKET: DX 7.13139e-07 6.41825e-06 DU -2.4121e-05 0.00863311 DUDX -14.6669 -7.23057 59.5769 LINE MINIMIZER REDUCING GRADIENT FROM 7835.88 TO 7.83588 PRESSURE: 2356 -4359.45 -56.2278 -96.7511 -56.2278 -4407.66 20.4428 -96.7511 20.4428 -3952.19 GPRESSURE: 2356 -4357.03 -57.0243 -98.124 -53.8155 -4404.37 21.0814 -103.433 21.1959 -3950.55 ENERGY: 2356 3177.8201 4040.9722 5605.3037 12.8948 -110244.1570 4681.5101 0.0000 0.0000 0.0000 -92725.6561 0.0000 -92725.6561 -92725.6561 0.0000 -4239.7667 -4237.3121 369451.9076 -4239.7667 -4237.3121 PRESSURE: 2357 -4354.89 -54.4754 -100.007 -54.4754 -4406.08 22.0549 -100.007 22.0549 -3945.31 GPRESSURE: 2357 -4351.34 -54.9419 -99.1163 -51.5271 -4400.87 20.7571 -104.504 21.5267 -3941.62 ENERGY: 2357 3179.5142 4039.5319 5605.1593 12.8713 -110248.2097 4684.0093 0.0000 0.0000 0.0000 -92727.1237 0.0000 -92727.1237 -92727.1237 0.0000 -4235.4285 -4231.2792 369451.9076 -4235.4285 -4231.2792 PRESSURE: 2358 -4350.58 -51.0407 -106.793 -51.0407 -4407.81 25.0866 -106.793 25.0866 -3936.23 GPRESSURE: 2358 -4340.16 -50.9136 -101.164 -47.0786 -4394.24 19.9605 -106.727 22.0583 -3923.99 ENERGY: 2358 3186.6014 4037.9374 5604.9371 12.8749 -110256.5115 4689.5307 0.0000 0.0000 0.0000 -92724.6301 0.0000 -92724.6301 -92724.6301 0.0000 -4231.5408 -4219.4606 369451.9076 -4231.5408 -4219.4606 LINE MINIMIZER BRACKET: DX 0.000537703 0.00107541 DU -1.46751 2.49356 DUDX -4437 -1030.22 5820.43 PRESSURE: 2359 -4353.77 -53.9845 -101.042 -53.9845 -4405.96 22.4867 -101.042 22.4867 -3943.49 GPRESSURE: 2359 -4349.57 -54.3528 -99.4408 -50.8743 -4399.86 20.5966 -104.854 21.5723 -3938.87 ENERGY: 2359 3180.2831 4039.1750 5605.1194 12.8675 -110249.4600 4684.8126 0.0000 0.0000 0.0000 -92727.2024 0.0000 -92727.2024 -92727.2024 0.0000 -4234.4056 -4229.4308 369451.9076 -4234.4056 -4229.4308 LINE MINIMIZER BRACKET: DX 0.000165411 0.000909994 DU -0.0787459 2.57231 DUDX -1030.22 19.6329 5820.43 PRESSURE: 2360 -4353.87 -54.0296 -100.928 -54.0296 -4405.96 22.4313 -100.928 22.4313 -3943.68 GPRESSURE: 2360 -4349.74 -54.4071 -99.3978 -50.9364 -4399.95 20.5998 -104.808 21.554 -3939.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 3180.2010 4039.2089 5605.1233 12.8678 -110249.3358 4684.7316 0.0000 0.0000 0.0000 -92727.2033 0.0000 -92727.2033 -92727.2033 0.0000 -4234.5022 -4229.6163 369451.9076 -4234.5022 -4229.6163 LINE MINIMIZER BRACKET: DX 0.00014887 1.65411e-05 DU -0.0796191 0.000873247 DUDX -1030.22 -85.3582 19.6329 PRESSURE: 2361 -4353.82 -54.0137 -100.97 -54.0137 -4405.94 22.4486 -100.97 22.4486 -3943.61 GPRESSURE: 2361 -4349.67 -54.3881 -99.4179 -50.9156 -4399.9 20.5988 -104.829 21.5596 -3939.06 ENERGY: 2361 3180.2262 4039.1984 5605.1221 12.8677 -110249.3577 4684.7566 0.0000 0.0000 0.0000 -92727.1867 0.0000 -92727.1867 -92727.1867 0.0000 -4234.4550 -4229.5416 369451.9076 -4234.4550 -4229.5416 LINE MINIMIZER BRACKET: DX 0.00014887 5.11008e-06 DU -0.0796191 0.0165389 DUDX -1030.22 -85.3582 -52.9069 PRESSURE: 2362 -4353.87 -54.0296 -100.928 -54.0296 -4405.96 22.4313 -100.928 22.4313 -3943.68 GPRESSURE: 2362 -4349.74 -54.4072 -99.3978 -50.9364 -4399.95 20.5998 -104.808 21.554 -3939.16 ENERGY: 2362 3180.2010 4039.2089 5605.1233 12.8678 -110249.3357 4684.7316 0.0000 0.0000 0.0000 -92727.2033 0.0000 -92727.2033 -92727.2033 0.0000 -4234.5022 -4229.6163 369451.9076 -4234.5022 -4229.6163 LINE MINIMIZER REDUCING GRADIENT FROM 9379.05 TO 9.37905 PRESSURE: 2363 -4360.06 -52.8854 -99.5306 -52.8854 -4414 22.8373 -99.5306 22.8373 -3946.81 GPRESSURE: 2363 -4349.82 -54.5712 -98.7946 -50.5469 -4401.49 21.8624 -103.402 22.5546 -3934.29 ENERGY: 2363 3182.4592 4039.8360 5605.0396 12.8441 -110258.4166 4687.4073 0.0000 0.0000 0.0000 -92730.8303 0.0000 -92730.8303 -92730.8303 0.0000 -4240.2898 -4228.5342 369451.9076 -4240.2898 -4228.5342 PRESSURE: 2364 -4367.98 -51.6247 -98.1935 -51.6247 -4423.77 23.191 -98.1935 23.191 -3951.6 GPRESSURE: 2364 -4349.8 -54.6463 -98.1616 -50.0782 -4402.93 23.0815 -101.976 23.5074 -3929.36 ENERGY: 2364 3186.1525 4040.9117 5604.9805 12.8374 -110267.4194 4690.2821 0.0000 0.0000 0.0000 -92732.2551 0.0000 -92732.2551 -92732.2551 0.0000 -4247.7854 -4227.3651 369451.9076 -4247.7854 -4227.3651 PRESSURE: 2365 -4389.29 -48.9011 -95.9014 -48.9011 -4448.98 23.9393 -95.9014 23.9393 -3966.84 GPRESSURE: 2365 -4349.69 -54.6914 -97.0259 -49.0159 -4406.04 25.5537 -99.2654 25.4709 -3919.96 ENERGY: 2365 3197.8717 4044.4083 5604.9354 12.8751 -110285.6566 4696.6529 0.0000 0.0000 0.0000 -92728.9132 0.0000 -92728.9132 -92728.9132 0.0000 -4268.3699 -4225.2300 369451.9076 -4268.3699 -4225.2300 LINE MINIMIZER BRACKET: DX 0.000488897 0.000977793 DU -1.42476 3.34192 DUDX -5146.04 -891.304 7701.81 PRESSURE: 2366 -4369.91 -51.3574 -97.9293 -51.3574 -4426.04 23.2612 -97.9293 23.2612 -3952.82 GPRESSURE: 2366 -4349.86 -54.6608 -98.0307 -49.9774 -4403.26 23.3287 -101.682 23.7005 -3928.35 ENERGY: 2366 3187.0961 4041.1902 5604.9714 12.8381 -110269.3116 4690.9021 0.0000 0.0000 0.0000 -92732.3137 0.0000 -92732.3137 -92732.3137 0.0000 -4249.5903 -4227.1553 369451.9076 -4249.5903 -4227.1553 LINE MINIMIZER BRACKET: DX 0.000101124 0.000876669 DU -0.0585936 3.40051 DUDX -891.304 -7.63017 7701.81 LINE MINIMIZER REDUCING GRADIENT FROM 7770.85 TO 7.77085 PRESSURE: 2367 -4359.82 -54.1183 -97.6863 -54.1183 -4420.77 21.8116 -97.6863 21.8116 -3943.43 GPRESSURE: 2367 -4344.74 -58.113 -98.92 -52.7428 -4403.7 23.2758 -101.549 22.9558 -3925.18 ENERGY: 2367 3185.5751 4041.8286 5604.8881 12.8322 -110273.5723 4692.8960 0.0000 0.0000 0.0000 -92735.5522 0.0000 -92735.5522 -92735.5522 0.0000 -4241.3408 -4224.5411 369451.9076 -4241.3408 -4224.5411 PRESSURE: 2368 -4351.26 -56.8339 -97.4944 -56.8339 -4416.87 20.2576 -97.4944 20.2576 -3935.51 GPRESSURE: 2368 -4339.57 -61.5173 -99.8018 -55.4725 -4404 23.1304 -101.413 22.1187 -3922.02 ENERGY: 2368 3185.3456 4042.8292 5604.8204 12.8341 -110277.7730 4695.0599 0.0000 0.0000 0.0000 -92736.8838 0.0000 -92736.8838 -92736.8838 0.0000 -4234.5453 -4221.8636 369451.9076 -4234.5453 -4221.8636 PRESSURE: 2369 -4339.18 -62.3274 -97.4696 -62.3274 -4414.04 17.1351 -97.4696 17.1351 -3924.27 GPRESSURE: 2369 -4329.57 -68.4185 -101.759 -60.9933 -4404.99 22.8429 -101.344 20.4775 -3915.95 ENERGY: 2369 3188.7642 4045.9168 5604.7312 12.8612 -110286.5021 4699.9165 0.0000 0.0000 0.0000 -92734.3120 0.0000 -92734.3120 -92734.3120 0.0000 -4225.8320 -4216.8377 369451.9076 -4225.8320 -4216.8377 LINE MINIMIZER BRACKET: DX 0.00053132 0.00106264 DU -1.33163 2.57179 DUDX -4379.2 -979.982 5853.91 PRESSURE: 2370 -4349.16 -57.6047 -97.5105 -57.6047 -4416.08 19.8031 -97.5105 19.8031 -3933.53 GPRESSURE: 2370 -4338.16 -62.4909 -100.117 -56.2464 -4404.14 23.0814 -101.437 21.8747 -3921.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 3185.5192 4043.1848 5604.8037 12.8361 -110279.0359 4695.7158 0.0000 0.0000 0.0000 -92736.9763 0.0000 -92736.9763 -92736.9763 0.0000 -4232.9225 -4221.1449 369451.9076 -4232.9225 -4221.1449 LINE MINIMIZER BRACKET: DX 0.000153135 0.000909505 DU -0.0924625 2.66425 DUDX -979.982 1.58543 5853.91 LINE MINIMIZER REDUCING GRADIENT FROM 9606.47 TO 9.60647 PRESSURE: 2371 -4338.62 -56.9299 -101.08 -56.9299 -4406.66 23.3433 -101.08 23.3433 -3921.69 GPRESSURE: 2371 -4337.67 -60.5862 -104.095 -54.6503 -4406.36 24.3474 -104.226 23.7821 -3919.87 ENERGY: 2371 3181.5048 4044.4988 5604.7286 12.8577 -110281.9538 4697.8615 0.0000 0.0000 0.0000 -92740.5025 0.0000 -92740.5025 -92740.5025 0.0000 -4222.3204 -4221.2994 369451.9076 -4222.3204 -4221.2994 PRESSURE: 2372 -4329.95 -56.2626 -104.632 -56.2626 -4398.98 26.9824 -104.632 26.9824 -3911.62 GPRESSURE: 2372 -4337.14 -58.7067 -107.975 -53.0874 -4408.48 25.7388 -106.931 25.8194 -3918.57 ENERGY: 2372 3178.9574 4046.2553 5604.6765 12.8979 -110284.8220 4700.2249 0.0000 0.0000 0.0000 -92741.8100 0.0000 -92741.8100 -92741.8100 0.0000 -4213.5150 -4221.3952 369451.9076 -4213.5150 -4221.3952 PRESSURE: 2373 -4318.24 -54.5891 -112.083 -54.5891 -4389.55 34.3639 -112.083 34.3639 -3897.32 GPRESSURE: 2373 -4335.99 -54.6756 -115.872 -49.6766 -4413.06 28.6964 -112.509 30.0738 -3916.43 ENERGY: 2373 3178.2648 4051.0975 5604.6415 13.0338 -110290.8187 4705.6312 0.0000 0.0000 0.0000 -92738.1499 0.0000 -92738.1499 -92738.1499 0.0000 -4201.7020 -4221.8257 369451.9076 -4201.7020 -4221.8257 LINE MINIMIZER BRACKET: DX 0.00047313 0.00094626 DU -1.30749 3.66004 DUDX -5153.15 -689.787 8290.93 PRESSURE: 2374 -4328.44 -56.1107 -105.344 -56.1107 -4397.75 27.7269 -105.344 27.7269 -3909.88 GPRESSURE: 2374 -4337.03 -58.3166 -108.747 -52.7584 -4408.99 26.0346 -107.467 26.2469 -3918.37 ENERGY: 2374 3178.6239 4046.6598 5604.6688 12.9082 -110285.4440 4700.7243 0.0000 0.0000 0.0000 -92741.8590 0.0000 -92741.8590 -92741.8590 0.0000 -4212.0259 -4221.4623 369451.9076 -4212.0259 -4221.4623 LINE MINIMIZER BRACKET: DX 9.4626e-05 0.000851634 DU -0.0490737 3.70911 DUDX -689.787 204.539 8290.93 PRESSURE: 2375 -4328.67 -56.1356 -105.243 -56.1356 -4397.94 27.6254 -105.243 27.6254 -3910.11 GPRESSURE: 2375 -4337.06 -58.3755 -108.637 -52.8083 -4408.93 25.9955 -107.391 26.1896 -3918.38 ENERGY: 2375 3178.6675 4046.6015 5604.6699 12.9067 -110285.3630 4700.6531 0.0000 0.0000 0.0000 -92741.8643 0.0000 -92741.8643 -92741.8643 0.0000 -4212.2393 -4221.4599 369451.9076 -4212.2393 -4221.4599 LINE MINIMIZER BRACKET: DX 8.12437e-05 1.33823e-05 DU -0.0543762 0.00530253 DUDX -689.787 78.1481 204.539 PRESSURE: 2376 -4328.79 -56.1496 -105.185 -56.1496 -4398.04 27.5646 -105.185 27.5646 -3910.25 GPRESSURE: 2376 -4337.07 -58.4103 -108.574 -52.8372 -4408.88 25.9728 -107.347 26.1559 -3918.4 ENERGY: 2376 3178.6946 4046.5663 5604.6705 12.9058 -110285.3051 4700.6100 0.0000 0.0000 0.0000 -92741.8580 0.0000 -92741.8580 -92741.8580 0.0000 -4212.3605 -4221.4500 369451.9076 -4212.3605 -4221.4500 LINE MINIMIZER BRACKET: DX 8.12437e-06 1.33823e-05 DU -0.00637365 0.00530253 DUDX 1.2761 78.1481 204.539 PRESSURE: 2377 -4328.67 -56.1356 -105.243 -56.1356 -4397.94 27.6254 -105.243 27.6254 -3910.11 GPRESSURE: 2377 -4337.06 -58.3755 -108.637 -52.8082 -4408.93 25.9955 -107.391 26.1896 -3918.38 ENERGY: 2377 3178.6675 4046.6015 5604.6699 12.9067 -110285.3630 4700.6531 0.0000 0.0000 0.0000 -92741.8643 0.0000 -92741.8643 -92741.8643 0.0000 -4212.2393 -4221.4599 369451.9076 -4212.2393 -4221.4599 LINE MINIMIZER REDUCING GRADIENT FROM 9817.55 TO 9.81755 PRESSURE: 2378 -4324.28 -59.3111 -102.77 -59.3111 -4393.95 29.7301 -102.77 29.7301 -3908.26 GPRESSURE: 2378 -4333.91 -58.9801 -107.177 -54.7838 -4406.59 26.3874 -104.275 27.8838 -3916.17 ENERGY: 2378 3176.5974 4048.9035 5604.6224 12.8992 -110291.2347 4702.9456 0.0000 0.0000 0.0000 -92745.2666 0.0000 -92745.2666 -92745.2666 0.0000 -4208.8335 -4218.8919 369451.9076 -4208.8335 -4218.8919 PRESSURE: 2379 -4321.94 -62.2719 -100.484 -62.2719 -4392.13 31.7643 -100.484 31.7643 -3908.28 GPRESSURE: 2379 -4330.8 -59.4006 -105.826 -56.5762 -4404.45 26.7232 -101.285 29.512 -3913.96 ENERGY: 2379 3176.1086 4051.6301 5604.5958 12.9067 -110297.2112 4705.4728 0.0000 0.0000 0.0000 -92746.4972 0.0000 -92746.4972 -92746.4972 0.0000 -4207.4488 -4216.4021 369451.9076 -4207.4488 -4216.4021 PRESSURE: 2380 -4323.23 -68.1612 -96.1872 -68.1612 -4394.4 35.6671 -96.1872 35.6671 -3914.5 GPRESSURE: 2380 -4324.48 -60.3187 -103.189 -60.2273 -4400.17 27.2327 -95.3948 32.6358 -3910.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 3179.8881 4058.3565 5604.6057 12.9670 -110309.4690 4711.2600 0.0000 0.0000 0.0000 -92742.3917 0.0000 -92742.3917 -92742.3917 0.0000 -4210.7085 -4211.6077 369451.9076 -4210.7085 -4211.6077 LINE MINIMIZER BRACKET: DX 0.000464672 0.000929344 DU -1.2306 4.10547 DUDX -5069.5 -304.071 9303.75 PRESSURE: 2381 -4321.69 -62.8685 -100.013 -62.8685 -4391.99 32.2088 -100.013 32.2088 -3908.6 GPRESSURE: 2381 -4330.15 -59.4922 -105.532 -56.9398 -4404.01 26.8247 -100.666 29.8778 -3913.62 ENERGY: 2381 3176.2008 4052.2263 5604.5930 12.9101 -110298.4320 4706.0070 0.0000 0.0000 0.0000 -92746.4948 0.0000 -92746.4948 -92746.4948 0.0000 -4207.4274 -4215.9268 369451.9076 -4207.4274 -4215.9268 LINE MINIMIZER BRACKET: DX 0.000464672 9.29344e-05 DU -1.2306 0.00232228 DUDX -5069.5 -304.071 651.664 PRESSURE: 2382 -4321.83 -62.5468 -100.271 -62.5468 -4392.04 31.9774 -100.271 31.9774 -3908.43 GPRESSURE: 2382 -4330.51 -59.4426 -105.695 -56.7433 -4404.23 26.7759 -101.003 29.6887 -3913.81 ENERGY: 2382 3176.1433 4051.9034 5604.5944 12.9082 -110297.7762 4705.7184 0.0000 0.0000 0.0000 -92746.5084 0.0000 -92746.5084 -92746.5084 0.0000 -4207.4304 -4216.1846 369451.9076 -4207.4304 -4216.1846 LINE MINIMIZER BRACKET: DX 4.29386e-05 4.99959e-05 DU -0.0112234 0.0135456 DUDX -304.071 137.216 651.664 PRESSURE: 2383 -4321.84 -62.4955 -100.303 -62.4955 -4392.05 31.9449 -100.303 31.9449 -3908.4 GPRESSURE: 2383 -4330.55 -59.4317 -105.711 -56.7096 -4404.26 26.7712 -101.047 29.663 -3913.84 ENERGY: 2383 3176.1364 4051.8561 5604.5947 12.9079 -110297.6757 4705.6760 0.0000 0.0000 0.0000 -92746.5046 0.0000 -92746.5046 -92746.5046 0.0000 -4207.4291 -4216.2189 369451.9076 -4207.4291 -4216.2189 LINE MINIMIZER BRACKET: DX 7.39073e-06 4.99959e-05 DU -0.00376043 0.0135456 DUDX 61.1728 137.216 651.664 PRESSURE: 2384 -4321.83 -62.5468 -100.271 -62.5468 -4392.04 31.9774 -100.271 31.9774 -3908.43 GPRESSURE: 2384 -4330.51 -59.4426 -105.695 -56.7433 -4404.23 26.7759 -101.003 29.6887 -3913.81 ENERGY: 2384 3176.1433 4051.9034 5604.5944 12.9082 -110297.7762 4705.7184 0.0000 0.0000 0.0000 -92746.5084 0.0000 -92746.5084 -92746.5084 0.0000 -4207.4304 -4216.1846 369451.9076 -4207.4304 -4216.1846 LINE MINIMIZER REDUCING GRADIENT FROM 7977.4 TO 7.9774 PRESSURE: 2385 -4327.36 -62.4458 -101.83 -62.4458 -4400.76 28.8024 -101.83 28.8024 -3913.98 GPRESSURE: 2385 -4329.71 -58.4915 -108.413 -57.1255 -4405.23 24.9424 -102.554 27.6517 -3915.2 ENERGY: 2385 3177.8363 4053.4697 5604.4972 12.8332 -110306.3863 4707.8363 0.0000 0.0000 0.0000 -92749.9136 0.0000 -92749.9136 -92749.9136 0.0000 -4214.0327 -4216.7159 369451.9076 -4214.0327 -4216.7159 PRESSURE: 2386 -4334.42 -62.3544 -103.446 -62.3544 -4410.91 25.6388 -103.446 25.6388 -3920.75 GPRESSURE: 2386 -4328.78 -57.5766 -111.137 -57.5381 -4406.06 23.1185 -104.116 25.62 -3916.32 ENERGY: 2386 3180.6138 4055.3589 5604.4172 12.7670 -110314.8554 4710.1446 0.0000 0.0000 0.0000 -92751.5538 0.0000 -92751.5538 -92751.5538 0.0000 -4222.0275 -4217.0521 369451.9076 -4222.0275 -4217.0521 PRESSURE: 2387 -4353.74 -62.0531 -106.757 -62.0531 -4436.28 19.3802 -106.757 19.3802 -3939 GPRESSURE: 2387 -4327.18 -55.698 -116.516 -58.3299 -4407.94 19.5081 -107.179 21.6004 -3918.74 ENERGY: 2387 3189.4338 4060.1058 5604.3094 12.6615 -110332.1646 4715.3534 0.0000 0.0000 0.0000 -92750.3008 0.0000 -92750.3008 -92750.3008 0.0000 -4243.0092 -4217.9559 369451.9076 -4243.0092 -4217.9559 LINE MINIMIZER BRACKET: DX 0.000510279 0.00102056 DU -1.64018 1.25296 DUDX -4907.2 -1825.33 4391.87 PRESSURE: 2388 -4339.49 -62.2675 -104.393 -62.2675 -4417.87 23.7638 -104.393 23.7638 -3925.57 GPRESSURE: 2388 -4328.29 -57.0095 -112.724 -57.7645 -4406.67 22.0371 -105.003 24.4164 -3917.03 ENERGY: 2388 3182.7934 4056.6426 5604.3777 12.7318 -110320.0163 4711.6177 0.0000 0.0000 0.0000 -92751.8531 0.0000 -92751.8531 -92751.8531 0.0000 -4227.6433 -4217.3321 369451.9076 -4227.6433 -4217.3321 LINE MINIMIZER BRACKET: DX 0.000305081 0.000715477 DU -0.2993 1.55226 DUDX -1825.33 25.0697 4391.87 PRESSURE: 2389 -4338.98 -62.2831 -104.29 -62.2831 -4417.14 23.9394 -104.29 23.9394 -3925.08 GPRESSURE: 2389 -4328.36 -57.0737 -112.557 -57.7468 -4406.61 22.1336 -104.908 24.5258 -3916.97 ENERGY: 2389 3182.5580 4056.5090 5604.3814 12.7351 -110319.5085 4711.4672 0.0000 0.0000 0.0000 -92751.8577 0.0000 -92751.8577 -92751.8577 0.0000 -4227.0656 -4217.3135 369451.9076 -4227.0656 -4217.3135 LINE MINIMIZER BRACKET: DX 0.000274573 3.05081e-05 DU -0.3039 0.00460009 DUDX -1825.33 -160.252 25.0697 PRESSURE: 2390 -4339.11 -62.2758 -104.31 -62.2758 -4417.33 23.8977 -104.31 23.8977 -3925.2 GPRESSURE: 2390 -4328.34 -57.0543 -112.592 -57.7483 -4406.63 22.1129 -104.925 24.5014 -3916.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 3182.6183 4056.5433 5604.3805 12.7343 -110319.6390 4711.5059 0.0000 0.0000 0.0000 -92751.8567 0.0000 -92751.8567 -92751.8567 0.0000 -4227.2136 -4217.3181 369451.9076 -4227.2136 -4217.3181 LINE MINIMIZER BRACKET: DX 0.000274573 7.85924e-06 DU -0.3039 0.000956835 DUDX -1825.33 -160.252 -112.488 PRESSURE: 2391 -4338.98 -62.2831 -104.29 -62.2831 -4417.14 23.9394 -104.29 23.9394 -3925.08 GPRESSURE: 2391 -4328.36 -57.0737 -112.557 -57.7468 -4406.61 22.1336 -104.908 24.5258 -3916.97 ENERGY: 2391 3182.5580 4056.5090 5604.3814 12.7351 -110319.5085 4711.4672 0.0000 0.0000 0.0000 -92751.8577 0.0000 -92751.8577 -92751.8577 0.0000 -4227.0656 -4217.3135 369451.9076 -4227.0656 -4217.3135 LINE MINIMIZER REDUCING GRADIENT FROM 9270.96 TO 9.27096 PRESSURE: 2392 -4341.25 -59.7676 -105.285 -59.7676 -4415.8 26.1691 -105.285 26.1691 -3921.96 GPRESSURE: 2392 -4331.54 -54.5185 -113.887 -56.2066 -4405.97 24.5256 -106.052 26.4207 -3916.57 ENERGY: 2392 3181.9670 4056.2888 5604.1982 12.6818 -110324.0138 4713.5952 0.0000 0.0000 0.0000 -92755.2828 0.0000 -92755.2828 -92755.2828 0.0000 -4226.3374 -4218.0270 369451.9076 -4226.3374 -4218.0270 PRESSURE: 2393 -4345.34 -57.2431 -106.361 -57.2431 -4416.3 28.4046 -106.361 28.4046 -3920.5 GPRESSURE: 2393 -4334.66 -51.9764 -115.244 -54.6793 -4405.39 26.929 -107.231 28.312 -3916.15 ENERGY: 2393 3182.8069 4056.5348 5604.0401 12.6440 -110328.5217 4715.9389 0.0000 0.0000 0.0000 -92756.5571 0.0000 -92756.5571 -92756.5571 0.0000 -4227.3799 -4218.7356 369451.9076 -4227.3799 -4218.7356 PRESSURE: 2394 -4359.11 -52.0212 -108.656 -52.0212 -4422.85 32.8223 -108.656 32.8223 -3923.04 GPRESSURE: 2394 -4340.81 -46.7891 -117.943 -51.5189 -4404.41 31.6712 -109.606 32.016 -3915.82 ENERGY: 2394 3188.7905 4058.4246 5603.7992 12.6151 -110337.7775 4721.2992 0.0000 0.0000 0.0000 -92752.8491 0.0000 -92752.8491 -92752.8491 0.0000 -4235.0011 -4220.3489 369451.9076 -4235.0011 -4220.3489 LINE MINIMIZER BRACKET: DX 0.00047661 0.000953219 DU -1.27427 3.70802 DUDX -4884.65 -482.037 8388.44 PRESSURE: 2395 -4346.35 -56.7334 -106.581 -56.7334 -4416.63 28.8616 -106.581 28.8616 -3920.47 GPRESSURE: 2395 -4335.25 -51.4636 -115.512 -54.3695 -4405.3 27.4196 -107.466 28.6979 -3916.12 ENERGY: 2395 3183.1468 4056.6399 5604.0114 12.6383 -110329.4372 4716.4341 0.0000 0.0000 0.0000 -92756.5667 0.0000 -92756.5667 -92756.5667 0.0000 -4227.8147 -4218.8907 369451.9076 -4227.8147 -4218.8907 LINE MINIMIZER BRACKET: DX 9.53219e-05 0.000857897 DU -0.00962258 3.71764 DUDX -482.037 401.228 8388.44 PRESSURE: 2396 -4345.92 -56.9328 -106.486 -56.9328 -4416.46 28.6877 -106.486 28.6877 -3920.46 GPRESSURE: 2396 -4335 -51.6644 -115.398 -54.4889 -4405.31 27.2317 -107.366 28.5529 -3916.13 ENERGY: 2396 3183.0041 4056.5957 5604.0228 12.6405 -110329.0541 4716.2352 0.0000 0.0000 0.0000 -92756.5559 0.0000 -92756.5559 -92756.5559 0.0000 -4227.6143 -4218.8108 369451.9076 -4227.6143 -4218.8108 LINE MINIMIZER BRACKET: DX 3.80801e-05 0.000857897 DU -0.0108408 3.71764 DUDX 48.3587 401.228 8388.44 PRESSURE: 2397 -4346.35 -56.7334 -106.581 -56.7334 -4416.63 28.8616 -106.581 28.8616 -3920.47 GPRESSURE: 2397 -4335.25 -51.4636 -115.512 -54.3695 -4405.3 27.4196 -107.466 28.6979 -3916.12 ENERGY: 2397 3183.1468 4056.6399 5604.0114 12.6383 -110329.4372 4716.4341 0.0000 0.0000 0.0000 -92756.5667 0.0000 -92756.5667 -92756.5667 0.0000 -4227.8147 -4218.8907 369451.9076 -4227.8147 -4218.8907 LINE MINIMIZER REDUCING GRADIENT FROM 8726.17 TO 8.72617 PRESSURE: 2398 -4332.96 -56.0119 -105.152 -56.0119 -4402.34 29.6473 -105.152 29.6473 -3916.11 GPRESSURE: 2398 -4329.6 -51.533 -114.234 -55.2467 -4398.29 27.133 -106.027 28.6662 -3915.97 ENERGY: 2398 3180.0126 4054.8117 5603.8605 12.6618 -110329.3925 4718.3674 0.0000 0.0000 0.0000 -92759.6784 0.0000 -92759.6784 -92759.6784 0.0000 -4217.1382 -4214.6221 369451.9076 -4217.1382 -4214.6221 PRESSURE: 2399 -4321.6 -55.1848 -103.781 -55.1848 -4389.91 30.5 -103.781 30.5 -3913.55 GPRESSURE: 2399 -4324.12 -51.5188 -112.953 -56.0399 -4391.36 26.9014 -104.595 28.6904 -3915.93 ENERGY: 2399 3178.2902 4053.4268 5603.7309 12.6982 -110329.4650 4720.5127 0.0000 0.0000 0.0000 -92760.8064 0.0000 -92760.8064 -92760.8064 0.0000 -4208.3545 -4210.4705 369451.9076 -4208.3545 -4210.4705 PRESSURE: 2400 -4304.29 -53.4329 -101.323 -53.4329 -4370.25 32.2686 -101.323 32.2686 -3913.52 GPRESSURE: 2400 -4312.93 -51.473 -110.499 -57.6078 -4377.32 26.4505 -101.879 28.7466 -3915.89 TIMING: 2400 CPU: 27.1309, 0.011108/step Wall: 27.1309, 0.011108/step, 0.0049369 hours remaining, 3797.773438 MB of memory 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 3179.0868 4051.9875 5603.5352 12.8097 -110329.5537 4725.4631 0.0000 0.0000 0.0000 -92756.6714 0.0000 -92756.6714 -92756.6714 0.0000 -4196.0188 -4202.0463 369451.9076 -4196.0188 -4202.0463 LINE MINIMIZER BRACKET: DX 0.000473516 0.000947032 DU -1.128 4.13497 DUDX -4415.08 -91.7032 8615.76 PRESSURE: 2401 -4319.55 -55.0389 -103.515 -55.0389 -4387.69 30.6734 -103.515 30.6734 -3913.25 GPRESSURE: 2401 -4323.02 -51.5399 -112.695 -56.2208 -4390.02 26.8554 -104.311 28.6971 -3915.94 ENERGY: 2401 3178.1152 4053.2030 5603.7075 12.7070 -110329.5015 4720.9677 0.0000 0.0000 0.0000 -92760.8012 0.0000 -92760.8012 -92760.8012 0.0000 -4206.8327 -4209.6625 369451.9076 -4206.8327 -4209.6625 LINE MINIMIZER BRACKET: DX 0.000473516 9.47032e-05 DU -1.128 0.00520284 DUDX -4415.08 -91.7032 774.744 PRESSURE: 2402 -4320.93 -55.1565 -103.706 -55.1565 -4389.2 30.5519 -103.706 30.5519 -3913.44 GPRESSURE: 2402 -4323.76 -51.5412 -112.88 -56.1132 -4390.94 26.8859 -104.514 28.6901 -3915.92 ENERGY: 2402 3178.2294 4053.3549 5603.7235 12.7009 -110329.4637 4720.6540 0.0000 0.0000 0.0000 -92760.8011 0.0000 -92760.8011 -92760.8011 0.0000 -4207.8577 -4210.2043 369451.9076 -4207.8577 -4210.2043 LINE MINIMIZER BRACKET: DX 0.000473516 2.96116e-05 DU -1.128 0.00531589 DUDX -4415.08 -91.7032 179.11 PRESSURE: 2403 -4321.5 -55.1815 -103.772 -55.1815 -4389.8 30.5099 -103.772 30.5099 -3913.54 GPRESSURE: 2403 -4324.07 -51.5242 -112.945 -56.0537 -4391.3 26.8999 -104.586 28.6917 -3915.94 ENERGY: 2403 3178.2795 4053.4145 5603.7296 12.6986 -110329.4718 4720.5365 0.0000 0.0000 0.0000 -92760.8130 0.0000 -92760.8130 -92760.8130 0.0000 -4208.2774 -4210.4332 369451.9076 -4208.2774 -4210.4332 LINE MINIMIZER BRACKET: DX 5.00597e-06 2.46056e-05 DU -0.00665928 0.0119752 DUDX -91.7032 -45.9582 179.11 PRESSURE: 2404 -4321.44 -55.1792 -103.764 -55.1792 -4389.73 30.5118 -103.764 30.5118 -3913.52 GPRESSURE: 2404 -4324.03 -51.5258 -112.937 -56.0597 -4391.26 26.8962 -104.576 28.6894 -3915.93 ENERGY: 2404 3178.2744 4053.4085 5603.7290 12.6988 -110329.4679 4720.5482 0.0000 0.0000 0.0000 -92760.8090 0.0000 -92760.8090 -92760.8090 0.0000 -4208.2320 -4210.4070 369451.9076 -4208.2320 -4210.4070 LINE MINIMIZER BRACKET: DX 5.00597e-06 2.46056e-06 DU -0.00665928 0.00403353 DUDX -91.7032 -45.9582 -23.455 PRESSURE: 2405 -4321.5 -55.1815 -103.772 -55.1815 -4389.8 30.5099 -103.772 30.5099 -3913.54 GPRESSURE: 2405 -4324.07 -51.5242 -112.945 -56.0537 -4391.3 26.8999 -104.586 28.6917 -3915.94 ENERGY: 2405 3178.2795 4053.4145 5603.7296 12.6986 -110329.4718 4720.5365 0.0000 0.0000 0.0000 -92760.8130 0.0000 -92760.8130 -92760.8130 0.0000 -4208.2774 -4210.4332 369451.9076 -4208.2774 -4210.4332 LINE MINIMIZER REDUCING GRADIENT FROM 8246.4 TO 8.2464 PRESSURE: 2406 -4317.11 -54.3942 -106.079 -54.3942 -4389.13 29.8703 -106.079 29.8703 -3911.05 GPRESSURE: 2406 -4322.25 -52.0514 -114.109 -57.4637 -4391.46 25.8009 -105.422 28.1897 -3913.79 ENERGY: 2406 3177.9043 4051.1208 5603.6209 12.7797 -110331.8413 4722.3944 0.0000 0.0000 0.0000 -92764.0211 0.0000 -92764.0211 -92764.0211 0.0000 -4205.7624 -4209.1695 369451.9076 -4205.7624 -4209.1695 PRESSURE: 2407 -4314.49 -53.5809 -108.424 -53.5809 -4390.03 29.2521 -108.424 29.2521 -3909.99 GPRESSURE: 2407 -4320.51 -52.5783 -115.276 -58.8773 -4391.58 24.7209 -106.251 27.6972 -3911.57 ENERGY: 2407 3178.7115 4049.2040 5603.5340 12.8758 -110334.2161 4724.4391 0.0000 0.0000 0.0000 -92765.4518 0.0000 -92765.4518 -92765.4518 0.0000 -4204.8355 -4207.8885 369451.9076 -4204.8355 -4207.8885 PRESSURE: 2408 -4314.43 -51.8855 -113.396 -51.8855 -4397.01 27.9205 -113.396 27.9205 -3912.88 GPRESSURE: 2408 -4317.17 -53.6481 -117.751 -61.7228 -4392.1 22.466 -108.087 26.6125 -3907.62 ENERGY: 2408 3183.8796 4046.5018 5603.4244 13.1131 -110339.3356 4729.1062 0.0000 0.0000 0.0000 -92763.3104 0.0000 -92763.3104 -92763.3104 0.0000 -4208.1031 -4205.6303 369451.9076 -4208.1031 -4205.6303 LINE MINIMIZER BRACKET: DX 0.000495787 0.000991575 DU -1.43077 2.14142 DUDX -4755.03 -1253.57 5795.18 PRESSURE: 2409 -4313.9 -53.2409 -109.28 -53.2409 -4390.77 29.0018 -109.28 29.0018 -3910.05 GPRESSURE: 2409 -4319.83 -52.7385 -115.687 -59.3628 -4391.62 24.3018 -106.542 27.4954 -3910.82 ENERGY: 2409 3179.3050 4048.5946 5603.5074 12.9148 -110335.1024 4725.2377 0.0000 0.0000 0.0000 -92765.5428 0.0000 -92765.5428 -92765.5428 0.0000 -4204.9067 -4207.4264 369451.9076 -4204.9067 -4207.4264 LINE MINIMIZER BRACKET: DX 0.000182089 0.000809486 DU -0.0909464 2.23237 DUDX -1253.57 35.4947 5795.18 PRESSURE: 2410 -4313.94 -53.2715 -109.199 -53.2715 -4390.68 29.0323 -109.199 29.0323 -3910.02 GPRESSURE: 2410 -4319.89 -52.719 -115.651 -59.3107 -4391.62 24.3492 -106.517 27.5213 -3910.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 3179.2385 4048.6532 5603.5100 12.9108 -110335.0052 4725.1567 0.0000 0.0000 0.0000 -92765.5360 0.0000 -92765.5360 -92765.5360 0.0000 -4204.8810 -4207.4641 369451.9076 -4204.8810 -4207.4641 LINE MINIMIZER BRACKET: DX 1.82089e-05 0.000809486 DU -0.00678564 2.23237 DUDX -93.4052 35.4947 5795.18 PRESSURE: 2411 -4313.91 -53.247 -109.271 -53.247 -4390.75 29.0049 -109.271 29.0049 -3910.04 GPRESSURE: 2411 -4319.84 -52.7394 -115.682 -59.3603 -4391.61 24.3061 -106.538 27.4979 -3910.83 ENERGY: 2411 3179.2983 4048.6004 5603.5077 12.9144 -110335.0904 4725.2296 0.0000 0.0000 0.0000 -92765.5399 0.0000 -92765.5399 -92765.5399 0.0000 -4204.9015 -4207.4276 369451.9076 -4204.9015 -4207.4276 LINE MINIMIZER BRACKET: DX 1.82089e-06 0.000809486 DU -0.00285969 2.23237 DUDX 22.5762 35.4947 5795.18 PRESSURE: 2412 -4313.9 -53.2409 -109.28 -53.2409 -4390.77 29.0018 -109.28 29.0018 -3910.05 GPRESSURE: 2412 -4319.83 -52.7385 -115.687 -59.3628 -4391.62 24.3018 -106.542 27.4954 -3910.82 ENERGY: 2412 3179.3050 4048.5946 5603.5074 12.9148 -110335.1024 4725.2377 0.0000 0.0000 0.0000 -92765.5428 0.0000 -92765.5428 -92765.5428 0.0000 -4204.9067 -4207.4264 369451.9076 -4204.9067 -4207.4264 LINE MINIMIZER REDUCING GRADIENT FROM 8266.22 TO 8.26622 PRESSURE: 2413 -4317.21 -52.2435 -110.287 -52.2435 -4393.73 28.0398 -110.287 28.0398 -3910.73 GPRESSURE: 2413 -4316.88 -52 -114.864 -59.5219 -4388.11 24.8897 -105.507 28.4647 -3906.81 ENERGY: 2413 3182.5352 4046.8443 5603.3692 12.9681 -110341.4338 4727.0459 0.0000 0.0000 0.0000 -92768.6712 0.0000 -92768.6712 -92768.6712 0.0000 -4207.2217 -4203.9358 369451.9076 -4207.2217 -4203.9358 PRESSURE: 2414 -4322.14 -51.2233 -111.209 -51.2233 -4398.39 27.067 -111.209 27.067 -3912.94 GPRESSURE: 2414 -4313.85 -51.2631 -113.912 -59.6895 -4384.66 25.4468 -104.358 29.4116 -3902.82 ENERGY: 2414 3187.2116 4045.4765 5603.2516 13.0334 -110347.7511 4729.0404 0.0000 0.0000 0.0000 -92769.7376 0.0000 -92769.7376 -92769.7376 0.0000 -4211.1578 -4200.4448 369451.9076 -4211.1578 -4200.4448 PRESSURE: 2415 -4337.22 -48.8104 -113.239 -48.8104 -4412.65 25.0713 -113.239 25.0713 -3922.13 GPRESSURE: 2415 -4307.93 -49.4909 -112.087 -59.7443 -4377.74 26.4469 -102.143 31.1924 -3895.02 ENERGY: 2415 3200.9164 4043.8904 5603.0778 13.1997 -110360.4594 4733.6044 0.0000 0.0000 0.0000 -92765.7706 0.0000 -92765.7706 -92765.7706 0.0000 -4224.0030 -4193.5642 369451.9076 -4224.0030 -4193.5642 LINE MINIMIZER BRACKET: DX 0.000488664 0.000977329 DU -1.0664 3.96699 DUDX -4175.64 -74.0608 8185.37 PRESSURE: 2416 -4323.33 -50.9752 -111.392 -50.9752 -4399.52 26.9248 -111.392 26.9248 -3913.52 GPRESSURE: 2416 -4313.25 -51.0732 -113.716 -59.6814 -4383.96 25.6085 -104.121 29.6523 -3901.97 ENERGY: 2416 3188.3206 4045.2489 5603.2306 13.0479 -110348.9947 4729.4620 0.0000 0.0000 0.0000 -92769.6848 0.0000 -92769.6848 -92769.6848 0.0000 -4212.1203 -4199.7271 369451.9076 -4212.1203 -4199.7271 LINE MINIMIZER BRACKET: DX 0.000488664 9.77329e-05 DU -1.0664 0.0528529 DUDX -4175.64 -74.0608 748.757 PRESSURE: 2417 -4322.24 -51.2007 -111.222 -51.2007 -4398.5 27.0545 -111.222 27.0545 -3912.99 GPRESSURE: 2417 -4313.78 -51.2457 -113.888 -59.6907 -4384.59 25.4648 -104.33 29.4363 -3902.73 ENERGY: 2417 3187.3198 4045.4531 5603.2495 13.0348 -110347.8697 4729.0822 0.0000 0.0000 0.0000 -92769.7303 0.0000 -92769.7303 -92769.7303 0.0000 -4211.2451 -4200.3667 369451.9076 -4211.2451 -4200.3667 LINE MINIMIZER BRACKET: DX 0.000488664 9.77329e-06 DU -1.0664 0.00732737 DUDX -4175.64 -74.0608 8.20302 LINE MINIMIZER REDUCING GRADIENT FROM 8890.94 TO 8.89094 PRESSURE: 2418 -4324.37 -49.9723 -111.946 -49.9723 -4400.24 25.6544 -111.946 25.6544 -3920.56 GPRESSURE: 2418 -4312.25 -49.9371 -114.811 -58.8258 -4383.6 25.1738 -105.619 28.5884 -3905.72 ENERGY: 2418 3188.9030 4044.4656 5603.1545 13.0396 -110353.5206 4730.9103 0.0000 0.0000 0.0000 -92773.0476 0.0000 -92773.0476 -92773.0476 0.0000 -4215.0552 -4200.5228 369451.9076 -4215.0552 -4200.5228 PRESSURE: 2419 -4328.36 -48.8198 -112.687 -48.8198 -4403.68 24.3053 -112.687 24.3053 -3929.89 GPRESSURE: 2419 -4310.78 -48.7389 -115.699 -58.0745 -4382.52 24.9009 -106.88 27.7676 -3908.87 ENERGY: 2419 3191.6811 4043.8196 5603.0788 13.0536 -110359.2273 4732.9349 0.0000 0.0000 0.0000 -92774.6594 0.0000 -92774.6594 -92774.6594 0.0000 -4220.6437 -4200.7253 369451.9076 -4220.6437 -4200.7253 PRESSURE: 2420 -4341.75 -46.4506 -114.34 -46.4506 -4416.09 21.7187 -114.34 21.7187 -3953.52 GPRESSURE: 2420 -4307.83 -46.348 -117.504 -56.6038 -4380.53 24.3972 -109.47 26.1724 -3915.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 3200.8380 4043.5537 5602.9851 13.1097 -110370.7837 4737.5901 0.0000 0.0000 0.0000 -92772.7071 0.0000 -92772.7071 -92772.7071 0.0000 -4237.1196 -4201.2048 369451.9076 -4237.1196 -4201.2048 LINE MINIMIZER BRACKET: DX 0.000468954 0.000937909 DU -1.61174 1.95229 DUDX -5237.12 -1569.45 5833.16 PRESSURE: 2421 -4330.69 -48.3355 -113.039 -48.3355 -4405.77 23.7538 -113.039 23.7538 -3934.47 GPRESSURE: 2421 -4310.2 -48.2395 -116.099 -57.7749 -4382.11 24.8062 -107.447 27.4388 -3910.3 ENERGY: 2421 3193.2434 4043.6469 5603.0521 13.0625 -110361.7458 4733.8665 0.0000 0.0000 0.0000 -92774.8743 0.0000 -92774.8743 -92774.8743 0.0000 -4223.6422 -4200.8707 369451.9076 -4223.6422 -4200.8707 LINE MINIMIZER BRACKET: DX 0.00020159 0.000736319 DU -0.21494 2.16723 DUDX -1569.45 13.5196 5833.16 PRESSURE: 2422 -4330.45 -48.3887 -112.996 -48.3887 -4405.53 23.8021 -112.996 23.8021 -3933.99 GPRESSURE: 2422 -4310.27 -48.2932 -116.051 -57.8089 -4382.14 24.8089 -107.382 27.4659 -3910.15 ENERGY: 2422 3193.0772 4043.6613 5603.0546 13.0616 -110361.4903 4733.7717 0.0000 0.0000 0.0000 -92774.8639 0.0000 -92774.8639 -92774.8639 0.0000 -4223.3243 -4200.8529 369451.9076 -4223.3243 -4200.8529 LINE MINIMIZER BRACKET: DX 2.0159e-05 0.000736319 DU -0.0104368 2.16723 DUDX -144.796 13.5196 5833.16 PRESSURE: 2423 -4330.67 -48.3417 -113.033 -48.3417 -4405.74 23.7584 -113.033 23.7584 -3934.43 GPRESSURE: 2423 -4310.21 -48.2459 -116.093 -57.7791 -4382.11 24.8066 -107.439 27.4413 -3910.28 ENERGY: 2423 3193.2267 4043.6483 5603.0524 13.0624 -110361.7221 4733.8570 0.0000 0.0000 0.0000 -92774.8752 0.0000 -92774.8752 -92774.8752 0.0000 -4223.6122 -4200.8706 369451.9076 -4223.6122 -4200.8706 LINE MINIMIZER BRACKET: DX 1.81431e-05 2.0159e-06 DU -0.0113431 0.000906347 DUDX -144.796 -2.3187 13.5196 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 9610.36 TO 9.61036 PRESSURE: 2424 -4213.59 -56.93 -84.7559 -56.93 -4286.92 56.2516 -84.7559 56.2516 -3769.59 GPRESSURE: 2424 -4317.45 -59.2672 -94.4642 -63.578 -4379.33 29.444 -97.5761 26.4271 -3841.29 ENERGY: 2424 3205.8915 4054.4644 5603.5002 12.7562 -110318.2897 4730.2269 0.0000 0.0000 0.0000 -92711.4504 0.0000 -92711.4504 -92711.4504 0.0000 -4090.0315 -4179.3565 369451.9076 -4090.0315 -4179.3565 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 63.4248 DUDX -9610.36 -9610.36 40590.5 PRESSURE: 2425 -4306.28 -50.1148 -107.594 -50.1148 -4380.99 29.9684 -107.594 29.9684 -3900.17 GPRESSURE: 2425 -4310.55 -50.4823 -111.944 -59.0131 -4380.54 25.7314 -105.54 27.29 -3895.62 ENERGY: 2425 3182.9638 4042.9231 5603.0661 12.9073 -110353.4319 4732.9154 0.0000 0.0000 0.0000 -92778.6562 0.0000 -92778.6562 -92778.6562 0.0000 -4195.8117 -4195.5714 369451.9076 -4195.8117 -4195.5714 LINE MINIMIZER BRACKET: DX 0.000784302 0.0033117 DU -3.781 67.2058 DUDX -9610.36 8.04174 40590.5 LINE MINIMIZER REDUCING GRADIENT FROM 8399.08 TO 8.39908 PRESSURE: 2426 -4297.13 -48.8746 -106.671 -48.8746 -4371.14 29.1655 -106.671 29.1655 -3896.02 GPRESSURE: 2426 -4311.45 -48.9917 -111.264 -56.6817 -4380.25 23.9948 -106.329 25.39 -3901.16 ENERGY: 2426 3178.0998 4044.4045 5603.0571 12.8049 -110352.8198 4732.1330 0.0000 0.0000 0.0000 -92782.3205 0.0000 -92782.3205 -92782.3205 0.0000 -4188.0983 -4197.6186 369451.9076 -4188.0983 -4197.6186 PRESSURE: 2427 -4288.37 -47.6171 -105.799 -47.6171 -4361.63 28.391 -105.799 28.391 -3892.22 GPRESSURE: 2427 -4312.46 -47.4874 -110.624 -54.3411 -4380.02 22.2815 -107.153 23.5093 -3906.78 ENERGY: 2427 3174.3248 4046.3689 5603.0689 12.7296 -110352.2200 4731.4182 0.0000 0.0000 0.0000 -92784.3096 0.0000 -92784.3096 -92784.3096 0.0000 -4180.7379 -4199.7533 369451.9076 -4180.7379 -4199.7533 PRESSURE: 2428 -4271.75 -45.0755 -104.002 -45.0755 -4343.59 26.898 -104.002 26.898 -3885.68 GPRESSURE: 2428 -4314.59 -44.4823 -109.268 -49.6583 -4379.77 18.8837 -108.72 19.7722 -3918.29 ENERGY: 2428 3170.0431 4051.7465 5603.1555 12.6614 -110350.9893 4730.1892 0.0000 0.0000 0.0000 -92783.1936 0.0000 -92783.1936 -92783.1936 0.0000 -4167.0066 -4204.2169 369451.9076 -4167.0066 -4204.2169 LINE MINIMIZER BRACKET: DX 0.000538008 0.00107602 DU -1.9891 1.11591 DUDX -5268.82 -2138.4 4123.34 PRESSURE: 2429 -4282.64 -46.7683 -105.179 -46.7683 -4355.39 27.8641 -105.179 27.8641 -3889.9 GPRESSURE: 2429 -4313.16 -46.4801 -110.156 -52.768 -4379.89 21.1161 -107.671 22.23 -3910.65 ENERGY: 2429 3172.3964 4047.9640 5603.0886 12.6943 -110351.8196 4730.9746 0.0000 0.0000 0.0000 -92784.7016 0.0000 -92784.7016 -92784.7016 0.0000 -4175.9768 -4201.2358 369451.9076 -4175.9768 -4201.2358 LINE MINIMIZER BRACKET: DX 0.000362301 0.000713716 DU -0.392033 1.50794 DUDX -2138.4 -30.1803 4123.34 PRESSURE: 2430 -4281.53 -46.5998 -105.047 -46.5998 -4354.18 27.76 -105.047 27.76 -3889.45 GPRESSURE: 2430 -4313.3 -46.2796 -110.053 -52.4573 -4379.87 20.8865 -107.762 21.977 -3911.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 3172.0748 4048.3040 5603.0936 12.6889 -110351.7370 4730.8908 0.0000 0.0000 0.0000 -92784.6849 0.0000 -92784.6849 -92784.6849 0.0000 -4175.0532 -4201.5281 369451.9076 -4175.0532 -4201.5281 LINE MINIMIZER BRACKET: DX 0.000362301 7.13716e-05 DU -0.392033 0.0166825 DUDX -2138.4 -30.1803 385.146 PRESSURE: 2431 -4282.53 -46.7502 -105.165 -46.7502 -4355.27 27.8561 -105.165 27.8561 -3889.85 GPRESSURE: 2431 -4313.18 -46.4588 -110.145 -52.7355 -4379.89 21.0956 -107.679 22.2072 -3910.72 ENERGY: 2431 3172.3634 4047.9976 5603.0891 12.6938 -110351.8097 4730.9662 0.0000 0.0000 0.0000 -92784.6996 0.0000 -92784.6996 -92784.6996 0.0000 -4175.8825 -4201.2633 369451.9076 -4175.8825 -4201.2633 LINE MINIMIZER BRACKET: DX 0.000362301 7.13716e-06 DU -0.392033 0.00197112 DUDX -2138.4 -30.1803 11.3578 PRESSURE: 2432 -4282.63 -46.767 -105.177 -46.767 -4355.38 27.8633 -105.177 27.8633 -3889.89 GPRESSURE: 2432 -4313.17 -46.4784 -110.155 -52.7653 -4379.89 21.1141 -107.671 22.2277 -3910.66 ENERGY: 2432 3172.3931 4047.9673 5603.0886 12.6943 -110351.8190 4730.9738 0.0000 0.0000 0.0000 -92784.7019 0.0000 -92784.7019 -92784.7019 0.0000 -4175.9678 -4201.2391 369451.9076 -4175.9678 -4201.2391 LINE MINIMIZER BRACKET: DX 7.13716e-07 6.42344e-06 DU -0.000270235 0.00224135 DUDX -30.1803 -26.0268 11.3578 PRESSURE: 2433 -4282.62 -46.7655 -105.176 -46.7655 -4355.37 27.8624 -105.176 27.8624 -3889.89 GPRESSURE: 2433 -4313.17 -46.4767 -110.154 -52.7625 -4379.89 21.1121 -107.672 22.2255 -3910.66 ENERGY: 2433 3172.3902 4047.9703 5603.0887 12.6942 -110351.8183 4730.9730 0.0000 0.0000 0.0000 -92784.7019 0.0000 -92784.7019 -92784.7019 0.0000 -4175.9595 -4201.2417 369451.9076 -4175.9595 -4201.2417 LINE MINIMIZER BRACKET: DX 6.42344e-07 5.7811e-06 DU -2.26349e-05 0.00226399 DUDX -26.0268 -22.289 11.3578 PRESSURE: 2434 -4282.61 -46.7641 -105.175 -46.7641 -4355.36 27.8616 -105.175 27.8616 -3889.89 GPRESSURE: 2434 -4313.17 -46.4751 -110.154 -52.76 -4379.89 21.1103 -107.673 22.2235 -3910.67 ENERGY: 2434 3172.3875 4047.9731 5603.0887 12.6942 -110351.8177 4730.9724 0.0000 0.0000 0.0000 -92784.7019 0.0000 -92784.7019 -92784.7019 0.0000 -4175.9521 -4201.2441 369451.9076 -4175.9521 -4201.2441 LINE MINIMIZER BRACKET: DX 6.42344e-07 5.7811e-07 DU -2.26349e-05 2.7834e-05 DUDX -26.0268 -22.289 -18.9248 PRESSURE: 2435 -4282.62 -46.7655 -105.176 -46.7655 -4355.37 27.8624 -105.176 27.8624 -3889.89 GPRESSURE: 2435 -4313.17 -46.4767 -110.154 -52.7625 -4379.89 21.1121 -107.672 22.2255 -3910.66 ENERGY: 2435 3172.3902 4047.9703 5603.0887 12.6942 -110351.8183 4730.9730 0.0000 0.0000 0.0000 -92784.7019 0.0000 -92784.7019 -92784.7019 0.0000 -4175.9595 -4201.2417 369451.9076 -4175.9595 -4201.2417 LINE MINIMIZER REDUCING GRADIENT FROM 13072.4 TO 13.0724 PRESSURE: 2436 -4296.51 -48.5929 -104.261 -48.5929 -4366.83 28.0516 -104.261 28.0516 -3897.54 GPRESSURE: 2436 -4318.44 -46.4034 -108.8 -52.1289 -4383.41 23.9239 -106.726 24.9899 -3915.86 ENERGY: 2436 3174.4803 4051.6271 5603.0564 12.6669 -110361.1160 4730.2361 0.0000 0.0000 0.0000 -92789.0492 0.0000 -92789.0492 -92789.0492 0.0000 -4186.9635 -4205.9066 369451.9076 -4186.9635 -4205.9066 PRESSURE: 2437 -4310.88 -50.43 -103.366 -50.43 -4378.76 28.2304 -103.366 28.2304 -3905.6 GPRESSURE: 2437 -4323.77 -46.346 -107.452 -51.5056 -4387 26.721 -105.788 27.7316 -3921.06 ENERGY: 2437 3177.5509 4055.7047 5603.0378 12.6461 -110370.4594 4729.6131 0.0000 0.0000 0.0000 -92791.9068 0.0000 -92791.9068 -92791.9068 0.0000 -4198.4141 -4210.6085 369451.9076 -4198.4141 -4210.6085 PRESSURE: 2438 -4340.88 -54.0677 -101.593 -54.0677 -4403.83 28.607 -101.593 28.607 -3922.96 GPRESSURE: 2438 -4334.48 -46.2061 -104.724 -50.2128 -4394.15 32.3188 -103.887 33.2033 -3931.46 ENERGY: 2438 3186.6357 4065.1228 5603.0420 12.6243 -110389.1823 4728.7044 0.0000 0.0000 0.0000 -92793.0531 0.0000 -92793.0531 -92793.0531 0.0000 -4222.5532 -4220.0295 369451.9076 -4222.5532 -4220.0295 PRESSURE: 2439 -4405.73 -61.2745 -98.2338 -61.2745 -4458.65 29.2644 -98.2338 29.2644 -3962.71 GPRESSURE: 2439 -4355.83 -45.8852 -99.2709 -47.5372 -4408.33 43.3642 -100.118 43.9139 -3952.39 ENERGY: 2439 3216.6003 4089.0120 5603.2160 12.6592 -110426.6687 4728.2103 0.0000 0.0000 0.0000 -92776.9709 0.0000 -92776.9709 -92776.9709 0.0000 -4275.6981 -4238.8534 369451.9076 -4275.6981 -4238.8534 LINE MINIMIZER BRACKET: DX 0.000789762 0.00157952 DU -1.14629 16.0822 DUDX -5323.73 2422.27 17915.2 PRESSURE: 2440 -4331.35 -52.9333 -102.128 -52.9333 -4395.79 28.4691 -102.128 28.4691 -3917.36 GPRESSURE: 2440 -4331.16 -46.2489 -105.563 -50.6197 -4391.89 30.5517 -104.47 31.4763 -3928.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 3183.3733 4061.9973 5603.0348 12.6283 -110383.3281 4728.9405 0.0000 0.0000 0.0000 -92793.3539 0.0000 -92793.3539 -92793.3539 0.0000 -4214.8333 -4217.0864 369451.9076 -4214.8333 -4217.0864 LINE MINIMIZER BRACKET: DX 0.000542839 0.000246924 DU -1.44713 0.300842 DUDX -5323.73 0.544527 2422.27 LINE MINIMIZER REDUCING GRADIENT FROM 14519.4 TO 14.5194 PRESSURE: 2441 -4344.16 -54.6913 -101.648 -54.6913 -4416.58 19.5117 -101.648 19.5117 -3929.96 GPRESSURE: 2441 -4331.77 -46.7324 -106.987 -49.4899 -4401.67 21.4912 -106.021 22.3971 -3927.89 ENERGY: 2441 3186.7341 4066.7478 5603.0723 12.6240 -110398.1171 4727.8536 0.0000 0.0000 0.0000 -92801.0852 0.0000 -92801.0852 -92801.0852 0.0000 -4230.2323 -4220.4452 369451.9076 -4230.2323 -4220.4452 PRESSURE: 2442 -4358.94 -56.3548 -101.186 -56.3548 -4439.3 10.4096 -101.186 10.4096 -3944.39 GPRESSURE: 2442 -4332.28 -47.1178 -108.339 -48.2488 -4411.39 12.2644 -107.507 13.1183 -3927.42 ENERGY: 2442 3194.3952 4073.0347 5603.1738 12.6760 -110412.8741 4727.3361 0.0000 0.0000 0.0000 -92802.2582 0.0000 -92802.2582 -92802.2582 0.0000 -4247.5417 -4223.6954 369451.9076 -4247.5417 -4223.6954 PRESSURE: 2443 -4394.74 -59.5896 -100.413 -59.5896 -4490.88 -7.76063 -100.413 -7.76063 -3979.3 GPRESSURE: 2443 -4333.43 -47.7879 -110.911 -45.6202 -4430.98 -6.23522 -110.383 -5.54745 -3926.54 ENERGY: 2443 3222.6297 4090.2262 5603.5635 12.9470 -110442.6535 4727.9702 0.0000 0.0000 0.0000 -92785.3169 0.0000 -92785.3169 -92785.3169 0.0000 -4288.3066 -4230.3144 369451.9076 -4288.3066 -4230.3144 LINE MINIMIZER BRACKET: DX 0.000754294 0.00150859 DU -1.17303 16.9413 DUDX -5909.05 2690.9 19876.6 PRESSURE: 2444 -4353.98 -55.8357 -101.306 -55.8357 -4431.89 13.322 -101.306 13.322 -3939.61 GPRESSURE: 2444 -4332.07 -47.0037 -107.894 -48.6518 -4408.31 15.218 -107.018 16.0935 -3927.57 ENERGY: 2444 3191.5021 4070.8762 5603.1348 12.6535 -110408.1788 4727.4391 0.0000 0.0000 0.0000 -92802.5732 0.0000 -92802.5732 -92802.5732 0.0000 -4241.8257 -4222.6522 369451.9076 -4241.8257 -4222.6522 LINE MINIMIZER BRACKET: DX 0.00051528 0.000239015 DU -1.48799 0.31496 DUDX -5909.05 -33.4486 2690.9 PRESSURE: 2445 -4354.48 -55.896 -101.297 -55.896 -4432.64 13.0225 -101.297 13.0225 -3940.09 GPRESSURE: 2445 -4332.1 -47.0235 -107.943 -48.6202 -4408.64 14.9142 -107.071 15.7885 -3927.57 ENERGY: 2445 3191.7719 4071.0851 5603.1384 12.6555 -110408.6607 4727.4263 0.0000 0.0000 0.0000 -92802.5835 0.0000 -92802.5835 -92802.5835 0.0000 -4242.4014 -4222.7700 369451.9076 -4242.4014 -4222.7700 LINE MINIMIZER BRACKET: DX 2.39015e-05 0.000215113 DU -0.0103128 0.325273 DUDX -33.4486 239.014 2690.9 PRESSURE: 2446 -4354.39 -55.886 -101.301 -55.886 -4432.51 13.0727 -101.301 13.0727 -3940.01 GPRESSURE: 2446 -4332.09 -47.0207 -107.937 -48.6265 -4408.58 14.9654 -107.064 15.8397 -3927.58 ENERGY: 2446 3191.7235 4071.0477 5603.1377 12.6551 -110408.5772 4727.4286 0.0000 0.0000 0.0000 -92802.5846 0.0000 -92802.5846 -92802.5846 0.0000 -4242.3013 -4222.7516 369451.9076 -4242.3013 -4222.7516 LINE MINIMIZER BRACKET: DX 1.96413e-05 4.26019e-06 DU -0.011378 0.00106523 DUDX -33.4486 190.46 239.014 PRESSURE: 2447 -4354.34 -55.8809 -101.301 -55.8809 -4432.44 13.1037 -101.301 13.1037 -3939.96 GPRESSURE: 2447 -4332.09 -47.0197 -107.932 -48.6305 -4408.56 14.9972 -107.058 15.871 -3927.58 ENERGY: 2447 3191.6960 4071.0264 5603.1374 12.6549 -110408.5301 4727.4298 0.0000 0.0000 0.0000 -92802.5855 0.0000 -92802.5855 -92802.5855 0.0000 -4242.2445 -4222.7414 369451.9076 -4242.2445 -4222.7414 LINE MINIMIZER BRACKET: DX 1.72114e-05 2.42993e-06 DU -0.0123696 0.000991557 DUDX -33.4486 162.758 190.46 PRESSURE: 2448 -4354.3 -55.8777 -101.302 -55.8777 -4432.38 13.1234 -101.302 13.1234 -3939.92 GPRESSURE: 2448 -4332.09 -47.0193 -107.928 -48.6339 -4408.53 15.017 -107.054 15.8911 -3927.58 ENERGY: 2448 3191.6765 4071.0114 5603.1371 12.6548 -110408.4954 4727.4308 0.0000 0.0000 0.0000 -92802.5849 0.0000 -92802.5849 -92802.5849 0.0000 -4242.2031 -4222.7330 369451.9076 -4242.2031 -4222.7330 LINE MINIMIZER BRACKET: DX 1.72114e-06 2.42993e-06 DU -0.000622438 0.000991557 DUDX 143.14 162.758 190.46 PRESSURE: 2449 -4354.34 -55.8809 -101.301 -55.8809 -4432.44 13.1037 -101.301 13.1037 -3939.96 GPRESSURE: 2449 -4332.09 -47.0197 -107.932 -48.6305 -4408.56 14.9972 -107.058 15.871 -3927.58 ENERGY: 2449 3191.6960 4071.0264 5603.1374 12.6549 -110408.5301 4727.4298 0.0000 0.0000 0.0000 -92802.5855 0.0000 -92802.5855 -92802.5855 0.0000 -4242.2445 -4222.7414 369451.9076 -4242.2445 -4222.7414 LINE MINIMIZER REDUCING GRADIENT FROM 15904.5 TO 15.9045 PRESSURE: 2450 -4330.62 -57.812 -99.9734 -57.812 -4402.48 18.4015 -99.9734 18.4015 -3917.35 GPRESSURE: 2450 -4332.33 -51.4061 -105.426 -50.1837 -4405.21 17.0742 -105.8 18.0212 -3919.97 TIMING: 2450 CPU: 27.6863, 0.011108/step Wall: 27.6863, 0.011108/step, 0.0047826 hours remaining, 3803.773438 MB of memory 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 3182.1114 4067.2877 5603.1379 12.8105 -110401.5729 4726.3783 0.0000 0.0000 0.0000 -92809.8472 0.0000 -92809.8472 -92809.8472 0.0000 -4216.8135 -4219.1708 369451.9076 -4216.8135 -4219.1708 PRESSURE: 2451 -4309.15 -59.7749 -98.4882 -59.7749 -4374.75 23.708 -98.4882 23.708 -3896.73 GPRESSURE: 2451 -4332.67 -55.854 -102.725 -51.7891 -4401.94 19.1191 -104.342 20.135 -3912.27 ENERGY: 2451 3177.8077 4064.9947 5603.2006 13.0549 -110394.6138 4725.9284 0.0000 0.0000 0.0000 -92809.6274 0.0000 -92809.6274 -92809.6274 0.0000 -4193.5426 -4215.6291 369451.9076 -4193.5426 -4215.6291 LINE MINIMIZER BRACKET: DX 0.000686883 0.000686883 DU -7.26161 0.219749 DUDX -15904.5 -5055.82 5772.78 PRESSURE: 2452 -4320.27 -58.7314 -99.2835 -58.7314 -4389.15 20.9144 -99.2835 20.9144 -3907.36 GPRESSURE: 2452 -4332.51 -53.4892 -104.167 -50.9304 -4403.66 18.0567 -105.132 19.0394 -3916.32 ENERGY: 2452 3179.4301 4066.0293 5603.1597 12.9143 -110398.2950 4726.0924 0.0000 0.0000 0.0000 -92810.6692 0.0000 -92810.6692 -92810.6692 0.0000 -4205.5950 -4217.4942 369451.9076 -4205.5950 -4217.4942 LINE MINIMIZER BRACKET: DX 0.000323003 0.00036388 DU -0.82202 1.04177 DUDX -5055.82 38.5152 5772.78 PRESSURE: 2453 -4321.28 -58.6484 -99.3623 -58.6484 -4390.46 20.6657 -99.3623 20.6657 -3908.33 GPRESSURE: 2453 -4332.49 -53.2892 -104.304 -50.864 -4403.81 17.9623 -105.209 18.941 -3916.67 ENERGY: 2453 3179.6457 4066.1408 5603.1569 12.9031 -110398.6190 4726.1150 0.0000 0.0000 0.0000 -92810.6576 0.0000 -92810.6576 -92810.6576 0.0000 -4206.6913 -4217.6578 369451.9076 -4206.6913 -4217.6578 LINE MINIMIZER BRACKET: DX 3.23003e-05 0.00036388 DU -0.0116082 1.04177 DUDX -470.709 38.5152 5772.78 PRESSURE: 2454 -4320.37 -58.7212 -99.2929 -58.7212 -4389.28 20.8926 -99.2929 20.8926 -3907.45 GPRESSURE: 2454 -4332.5 -53.4675 -104.183 -50.9216 -4403.66 18.05 -105.141 19.0325 -3916.35 ENERGY: 2454 3179.4511 4066.0403 5603.1594 12.9132 -110398.3222 4726.0946 0.0000 0.0000 0.0000 -92810.6635 0.0000 -92810.6635 -92810.6635 0.0000 -4205.6990 -4217.5051 369451.9076 -4205.6990 -4217.5051 LINE MINIMIZER BRACKET: DX 3.23003e-06 0.00036388 DU -0.005631 1.04177 DUDX -12.4198 38.5152 5772.78 LINE MINIMIZER REDUCING GRADIENT FROM 15246.4 TO 15.2464 PRESSURE: 2455 -4307.27 -55.1926 -102.47 -55.1926 -4375.81 21.8953 -102.47 21.8953 -3897.23 GPRESSURE: 2455 -4329.72 -52.2041 -105.447 -48.4886 -4400.92 19.6556 -106.87 20.3748 -3915.98 ENERGY: 2455 3175.4837 4061.9455 5603.0412 12.9825 -110394.1475 4725.7463 0.0000 0.0000 0.0000 -92814.9484 0.0000 -92814.9484 -92814.9484 0.0000 -4193.4367 -4215.5362 369451.9076 -4193.4367 -4215.5362 PRESSURE: 2456 -4294.66 -51.7012 -105.636 -51.7012 -4362.81 22.8966 -105.636 22.8966 -3887.49 GPRESSURE: 2456 -4326.93 -50.9838 -106.671 -46.0969 -4398.13 21.2439 -108.565 21.6991 -3915.6 ENERGY: 2456 3172.7815 4058.1956 5602.9318 13.0585 -110389.9542 4725.5231 0.0000 0.0000 0.0000 -92817.4637 0.0000 -92817.4637 -92817.4637 0.0000 -4181.6534 -4213.5529 369451.9076 -4181.6534 -4213.5529 PRESSURE: 2457 -4270.95 -44.6587 -112.118 -44.6587 -4338.34 24.9505 -112.118 24.9505 -3869.54 GPRESSURE: 2457 -4321.39 -48.5044 -109.211 -41.2624 -4392.61 24.4371 -112.038 24.3566 -3914.94 ENERGY: 2457 3171.1692 4051.7313 5602.7398 13.2311 -110381.5903 4725.4490 0.0000 0.0000 0.0000 -92817.2699 0.0000 -92817.2699 -92817.2699 0.0000 -4159.6085 -4209.6455 369451.9076 -4159.6085 -4209.6455 LINE MINIMIZER BRACKET: DX 0.000337243 0.000674487 DU -2.51529 0.193771 DUDX -10078.4 -4914.39 5402.86 PRESSURE: 2458 -4283.2 -48.3677 -108.656 -48.3677 -4351.02 23.8234 -108.656 23.8234 -3878.77 GPRESSURE: 2458 -4324.3 -49.8026 -107.843 -43.8054 -4395.53 22.7117 -110.177 22.9196 -3915.28 ENERGY: 2458 3171.3900 4054.9699 5602.8367 13.1366 -110386.0084 4725.4265 0.0000 0.0000 0.0000 -92818.2487 0.0000 -92818.2487 -92818.2487 0.0000 -4170.9959 -4211.7070 369451.9076 -4170.9959 -4211.7070 LINE MINIMIZER BRACKET: DX 0.000318617 0.000355869 DU -0.785057 0.978828 DUDX -4914.39 -39.0008 5402.86 PRESSURE: 2459 -4281.96 -47.9936 -108.999 -47.9936 -4349.69 23.9346 -108.999 23.9346 -3877.82 GPRESSURE: 2459 -4324.02 -49.6694 -107.978 -43.5484 -4395.21 22.8838 -110.361 23.0627 -3915.25 ENERGY: 2459 3171.3046 4054.6287 5602.8265 13.1457 -110385.5588 4725.4226 0.0000 0.0000 0.0000 -92818.2307 0.0000 -92818.2307 -92818.2307 0.0000 -4169.8240 -4211.4924 369451.9076 -4169.8240 -4211.4924 LDB: ============= START OF LOAD BALANCING ============== 29.7673 LDB: ============== END OF LOAD BALANCING =============== 29.7674 LDB: =============== DONE WITH MIGRATION ================ 29.7684 LINE MINIMIZER BRACKET: DX 0.000318617 3.55869e-05 DU -0.785057 0.0180659 DUDX -4914.39 -39.0008 505.257 Info: useSync: 1 useProxySync: 0 PRESSURE: 2460 -4283.08 -48.3316 -108.689 -48.3316 -4350.88 23.8332 -108.689 23.8332 -3878.67 GPRESSURE: 2460 -4324.27 -49.7904 -107.856 -43.7814 -4395.5 22.7274 -110.195 22.9325 -3915.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 3171.3808 4054.9356 5602.8356 13.1375 -110385.9615 4725.4261 0.0000 0.0000 0.0000 -92818.2459 0.0000 -92818.2459 -92818.2459 0.0000 -4170.8765 -4211.6835 369451.9076 -4170.8765 -4211.6835 LINE MINIMIZER BRACKET: DX 0.000318617 3.55869e-06 DU -0.785057 0.0028375 DUDX -4914.39 -39.0008 15.4387 PRESSURE: 2461 -4283.19 -48.3642 -108.659 -48.3642 -4351 23.8246 -108.659 23.8246 -3878.76 GPRESSURE: 2461 -4324.3 -49.8016 -107.844 -43.8033 -4395.53 22.7135 -110.179 22.9212 -3915.28 ENERGY: 2461 3171.3891 4054.9664 5602.8366 13.1367 -110386.0033 4725.4265 0.0000 0.0000 0.0000 -92818.2481 0.0000 -92818.2481 -92818.2481 0.0000 -4170.9836 -4211.7042 369451.9076 -4170.9836 -4211.7042 LINE MINIMIZER BRACKET: DX 0.000318617 3.55869e-07 DU -0.785057 0.000653652 DUDX -4914.39 -39.0008 -33.5602 PRESSURE: 2462 -4283.2 -48.3676 -108.656 -48.3676 -4351.02 23.8234 -108.656 23.8234 -3878.77 GPRESSURE: 2462 -4324.3 -49.8026 -107.843 -43.8054 -4395.53 22.7117 -110.177 22.9196 -3915.28 ENERGY: 2462 3171.3900 4054.9699 5602.8367 13.1366 -110386.0084 4725.4265 0.0000 0.0000 0.0000 -92818.2487 0.0000 -92818.2487 -92818.2487 0.0000 -4170.9959 -4211.7070 369451.9076 -4170.9959 -4211.7070 LINE MINIMIZER REDUCING GRADIENT FROM 12519.3 TO 12.5193 PRESSURE: 2463 -4295.61 -49.0552 -107.534 -49.0552 -4363.85 20.7681 -107.534 20.7681 -3887.26 GPRESSURE: 2463 -4324.87 -52.262 -106.329 -45.7497 -4396.36 22.119 -108.355 21.4217 -3913.7 ENERGY: 2463 3175.3733 4052.0023 5602.7314 13.0823 -110390.6979 4725.5716 0.0000 0.0000 0.0000 -92821.9370 0.0000 -92821.9370 -92821.9370 0.0000 -4182.2391 -4211.6448 369451.9076 -4182.2391 -4211.6448 PRESSURE: 2464 -4308.45 -49.7567 -106.431 -49.7567 -4377.1 17.6218 -106.431 17.6218 -3896.18 GPRESSURE: 2464 -4325.51 -54.7324 -104.805 -47.7109 -4397.25 21.4427 -106.528 19.8371 -3912.17 ENERGY: 2464 3180.2340 4049.3540 5602.6397 13.0375 -110395.4336 4725.8039 0.0000 0.0000 0.0000 -92824.3643 0.0000 -92824.3643 -92824.3643 0.0000 -4193.9125 -4211.6442 369451.9076 -4193.9125 -4211.6442 PRESSURE: 2465 -4335.23 -51.1634 -104.088 -51.1634 -4404.83 11.3545 -104.088 11.3545 -3915.25 GPRESSURE: 2465 -4326.75 -59.693 -101.559 -51.6332 -4399.13 20.1289 -102.678 16.6984 -3909.25 ENERGY: 2465 3192.5893 4045.0155 5602.4974 12.9774 -110404.9306 4726.5287 0.0000 0.0000 0.0000 -92825.3222 0.0000 -92825.3222 -92825.3222 0.0000 -4218.4332 -4211.7117 369451.9076 -4218.4332 -4211.7117 PRESSURE: 2466 -4393.41 -53.8809 -99.6823 -53.8809 -4464.81 -1.53816 -99.6823 -1.53816 -3957.91 GPRESSURE: 2466 -4329.37 -69.5519 -95.0505 -59.3548 -4403.02 17.2025 -94.9785 10.0824 -3903.58 ENERGY: 2466 3227.8515 4040.1723 5602.3774 12.9760 -110423.8996 4729.0118 0.0000 0.0000 0.0000 -92811.5106 0.0000 -92811.5106 -92811.5106 0.0000 -4272.0432 -4211.9909 369451.9076 -4272.0432 -4211.9909 LINE MINIMIZER BRACKET: DX 0.000696425 0.00139285 DU -0.957832 13.8116 DUDX -5037.64 2447.64 17435.2 PRESSURE: 2467 -4326.44 -50.7245 -104.827 -50.7245 -4395.76 13.3891 -104.827 13.3891 -3908.98 GPRESSURE: 2467 -4326.3 -58.1139 -102.597 -50.3888 -4398.5 20.5727 -103.907 17.7311 -3910.18 ENERGY: 2467 3188.2518 4046.2653 5602.5370 12.9924 -110401.8659 4726.2590 0.0000 0.0000 0.0000 -92825.5603 0.0000 -92825.5603 -92825.5603 0.0000 -4210.3914 -4211.6584 369451.9076 -4210.3914 -4211.6584 LINE MINIMIZER BRACKET: DX 0.000473485 0.00022294 DU -1.196 0.238169 DUDX -5037.64 50.9532 2447.64 PRESSURE: 2468 -4324.61 -50.619 -104.982 -50.619 -4393.86 13.8233 -104.982 13.8233 -3907.65 GPRESSURE: 2468 -4326.22 -57.7678 -102.815 -50.1119 -4398.37 20.6699 -104.166 17.9527 -3910.36 ENERGY: 2468 3187.3770 4046.5476 5602.5462 12.9961 -110401.2192 4726.2063 0.0000 0.0000 0.0000 -92825.5461 0.0000 -92825.5461 -92825.5461 0.0000 -4208.7081 -4211.6522 369451.9076 -4208.7081 -4211.6522 LINE MINIMIZER BRACKET: DX 4.73485e-05 0.00022294 DU -0.0142687 0.238169 DUDX -458.016 50.9532 2447.64 PRESSURE: 2469 -4326.25 -50.717 -104.842 -50.717 -4395.56 13.433 -104.842 13.433 -3908.84 GPRESSURE: 2469 -4326.29 -58.0823 -102.618 -50.3642 -4398.48 20.5829 -103.932 17.7539 -3910.2 ENERGY: 2469 3188.1636 4046.2933 5602.5379 12.9928 -110401.7983 4726.2537 0.0000 0.0000 0.0000 -92825.5570 0.0000 -92825.5570 -92825.5570 0.0000 -4210.2197 -4211.6546 369451.9076 -4210.2197 -4211.6546 LINE MINIMIZER BRACKET: DX 4.73485e-06 0.00022294 DU -0.0033322 0.238169 DUDX 0.0576392 50.9532 2447.64 PRESSURE: 2470 -4326.44 -50.7245 -104.827 -50.7245 -4395.76 13.3891 -104.827 13.3891 -3908.98 GPRESSURE: 2470 -4326.3 -58.1139 -102.597 -50.3888 -4398.5 20.5727 -103.907 17.7311 -3910.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 3188.2518 4046.2653 5602.5370 12.9924 -110401.8659 4726.2590 0.0000 0.0000 0.0000 -92825.5603 0.0000 -92825.5603 -92825.5603 0.0000 -4210.3914 -4211.6584 369451.9076 -4210.3914 -4211.6584 LINE MINIMIZER REDUCING GRADIENT FROM 12560.4 TO 12.5604 PRESSURE: 2471 -4351.92 -43.3403 -104.234 -43.3403 -4414.92 13.0236 -104.234 13.0236 -3933.81 GPRESSURE: 2471 -4329.29 -49.776 -101.164 -42.7655 -4394.95 18.5408 -103.103 15.3891 -3912.19 ENERGY: 2471 3195.0612 4042.1288 5602.4390 12.8508 -110410.6583 4726.9565 0.0000 0.0000 0.0000 -92831.2220 0.0000 -92831.2220 -92831.2220 0.0000 -4233.5483 -4212.1435 369451.9076 -4233.5483 -4212.1435 PRESSURE: 2472 -4378.82 -35.9413 -103.643 -35.9413 -4435.78 12.5489 -103.643 12.5489 -3960.18 GPRESSURE: 2472 -4332.36 -41.4528 -99.6648 -35.1398 -4391.78 16.3681 -102.23 12.9045 -3914.43 ENERGY: 2472 3205.1152 4039.1838 5602.3893 12.7563 -110419.5557 4727.9470 0.0000 0.0000 0.0000 -92832.1640 0.0000 -92832.1640 -92832.1640 0.0000 -4258.2594 -4212.8541 369451.9076 -4258.2594 -4212.8541 PRESSURE: 2473 -4436.92 -20.847 -102.513 -20.847 -4481.87 11.2389 -102.513 11.2389 -4016.89 GPRESSURE: 2473 -4338.79 -24.5859 -96.5326 -19.6453 -4385.83 11.5748 -100.31 7.47628 -3918.86 ENERGY: 2473 3234.9674 4036.8745 5602.4336 12.7075 -110437.2285 4730.8036 0.0000 0.0000 0.0000 -92819.4420 0.0000 -92819.4420 -92819.4420 0.0000 -4311.8914 -4214.4911 369451.9076 -4311.8914 -4214.4911 LINE MINIMIZER BRACKET: DX 0.000644704 0.00128941 DU -0.941926 12.722 DUDX -5087.2 2388.22 17351.9 PRESSURE: 2474 -4370.29 -38.2387 -103.83 -38.2387 -4429.12 12.6829 -103.83 12.6829 -3951.84 GPRESSURE: 2474 -4331.36 -44.0313 -100.14 -37.5055 -4392.72 17.0326 -102.512 13.662 -3913.72 ENERGY: 2474 3201.6490 4039.9699 5602.3996 12.7806 -110416.7744 4727.6085 0.0000 0.0000 0.0000 -92832.3669 0.0000 -92832.3669 -92832.3669 0.0000 -4250.4168 -4212.5997 369451.9076 -4250.4168 -4212.5997 LINE MINIMIZER BRACKET: DX 0.000444704 0.0002 DU -1.14489 0.202963 DUDX -5087.2 68.7684 2388.22 PRESSURE: 2475 -4368.4 -38.7577 -103.873 -38.7577 -4427.68 12.7232 -103.873 12.7232 -3950 GPRESSURE: 2475 -4331.14 -44.6143 -100.247 -38.041 -4392.94 17.1905 -102.575 13.8423 -3913.56 ENERGY: 2475 3200.9207 4040.1602 5602.4025 12.7866 -110416.1580 4727.5370 0.0000 0.0000 0.0000 -92832.3510 0.0000 -92832.3510 -92832.3510 0.0000 -4248.6940 -4212.5465 369451.9076 -4248.6940 -4212.5465 LINE MINIMIZER BRACKET: DX 4.44704e-05 0.0002 DU -0.0159704 0.202963 DUDX -446.946 68.7684 2388.22 PRESSURE: 2476 -4370.09 -38.2916 -103.836 -38.2916 -4428.97 12.6879 -103.836 12.6879 -3951.66 GPRESSURE: 2476 -4331.33 -44.0905 -100.153 -37.5599 -4392.74 17.0494 -102.521 13.6809 -3913.7 ENERGY: 2476 3201.5755 4039.9886 5602.3999 12.7812 -110416.7098 4727.6012 0.0000 0.0000 0.0000 -92832.3634 0.0000 -92832.3634 -92832.3634 0.0000 -4250.2410 -4212.5911 369451.9076 -4250.2410 -4212.5911 LINE MINIMIZER BRACKET: DX 4.44704e-06 0.0002 DU -0.00356468 0.202963 DUDX 17.1877 68.7684 2388.22 PRESSURE: 2477 -4370.29 -38.2387 -103.83 -38.2387 -4429.12 12.6829 -103.83 12.6829 -3951.84 GPRESSURE: 2477 -4331.36 -44.0313 -100.14 -37.5055 -4392.72 17.0326 -102.512 13.662 -3913.72 ENERGY: 2477 3201.6490 4039.9699 5602.3996 12.7806 -110416.7744 4727.6085 0.0000 0.0000 0.0000 -92832.3669 0.0000 -92832.3669 -92832.3669 0.0000 -4250.4168 -4212.5997 369451.9076 -4250.4168 -4212.5997 LINE MINIMIZER REDUCING GRADIENT FROM 10450.6 TO 10.4506 PRESSURE: 2478 -4348.25 -41.6678 -107.379 -41.6678 -4410.9 17.022 -107.379 17.022 -3936.26 GPRESSURE: 2478 -4325.68 -44.5623 -102.948 -39.9497 -4389.48 17.5858 -106.81 15.2605 -3913.96 ENERGY: 2478 3194.4319 4035.5387 5602.2636 12.7013 -110409.5338 4727.4209 0.0000 0.0000 0.0000 -92837.1774 0.0000 -92837.1774 -92837.1774 0.0000 -4231.8047 -4209.7030 369451.9076 -4231.8047 -4209.7030 PRESSURE: 2479 -4327.5 -45.039 -110.9 -45.039 -4393.89 21.2458 -110.9 21.2458 -3921.77 GPRESSURE: 2479 -4320.15 -45.0655 -105.658 -42.3667 -4386.34 18.0065 -111.007 16.717 -3914.16 ENERGY: 2479 3190.3990 4032.1513 5602.1606 12.6401 -110402.2262 4727.4616 0.0000 0.0000 0.0000 -92837.4135 0.0000 -92837.4135 -92837.4135 0.0000 -4214.3856 -4206.8829 369451.9076 -4214.3856 -4206.8829 LDB: ============= START OF LOAD BALANCING ============== 29.989 LDB: Largest compute 3904 load 0.022290 is 11.6% of average load 0.192861 LDB: Average compute 0.005166 is 2.7% of average load 0.192861 LDB: TIME 29.9916 LOAD: AVG 0.192861 MAX 0.208275 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3803.77 MB LDB: TIME 29.9935 LOAD: AVG 0.192861 MAX 0.208275 PROXIES: TOTAL 1258 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.77 MB LDB: TIME 29.9997 LOAD: AVG 0.192861 MAX 0.202236 PROXIES: TOTAL 1259 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.77 MB LDB: ============== END OF LOAD BALANCING =============== 30.0019 LDB: =============== DONE WITH MIGRATION ================ 30.0045 Info: useSync: 1 useProxySync: 0 PRESSURE: 2480 -4289.61 -51.539 -117.99 -51.539 -4363.71 29.5974 -117.99 29.5974 -3896.48 GPRESSURE: 2480 -4309.38 -45.9203 -110.914 -47.0506 -4380.56 18.6982 -119.229 19.4804 -3914.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 3191.8669 4028.5121 5602.0536 12.5715 -110387.5439 4728.2264 0.0000 0.0000 0.0000 -92824.3134 0.0000 -92824.3134 -92824.3134 0.0000 -4183.2658 -4201.6225 369451.9076 -4183.2658 -4201.6225 LINE MINIMIZER BRACKET: DX 0.000668623 0.00133725 DU -0.236051 13.1001 DUDX -3706.43 3030.36 16485.7 PRESSURE: 2481 -4336.64 -43.5352 -109.335 -43.5352 -4401.39 19.3563 -109.335 19.3563 -3928.11 GPRESSURE: 2481 -4322.62 -44.8418 -104.466 -41.2886 -4387.76 17.8218 -109.151 16.0682 -3914.05 ENERGY: 2481 3191.8117 4033.5392 5602.2026 12.6653 -110405.5135 4727.4152 0.0000 0.0000 0.0000 -92837.8795 0.0000 -92837.8795 -92837.8795 0.0000 -4222.0456 -4208.1421 369451.9076 -4222.0456 -4208.1421 LINE MINIMIZER BRACKET: DX 0.000369195 0.000299428 DU -0.702086 0.466035 DUDX -3706.43 14.326 3030.36 PRESSURE: 2482 -4337.8 -43.3465 -109.125 -43.3465 -4402.34 19.1278 -109.125 19.1278 -3928.91 GPRESSURE: 2482 -4322.93 -44.811 -104.301 -41.1524 -4387.94 17.8035 -108.904 15.9925 -3914.04 ENERGY: 2482 3192.0301 4033.7248 5602.2083 12.6687 -110405.9268 4727.4126 0.0000 0.0000 0.0000 -92837.8824 0.0000 -92837.8824 -92837.8824 0.0000 -4223.0159 -4208.3078 369451.9076 -4223.0159 -4208.3078 LINE MINIMIZER BRACKET: DX 0.000332276 3.69195e-05 DU -0.704953 0.00286639 DUDX -3706.43 -357.694 14.326 PRESSURE: 2483 -4337.32 -43.4292 -109.219 -43.4292 -4401.94 19.2182 -109.219 19.2182 -3928.57 GPRESSURE: 2483 -4322.79 -44.8289 -104.377 -41.2134 -4387.86 17.8078 -109.014 16.02 -3914.04 ENERGY: 2483 3191.9392 4033.6481 5602.2059 12.6673 -110405.7490 4727.4136 0.0000 0.0000 0.0000 -92837.8749 0.0000 -92837.8749 -92837.8749 0.0000 -4222.6085 -4208.2313 369451.9076 -4222.6085 -4208.2313 LINE MINIMIZER BRACKET: DX 0.000332276 1.51676e-05 DU -0.704953 0.0074825 DUDX -3706.43 -357.694 -204.831 PRESSURE: 2484 -4337.8 -43.3465 -109.125 -43.3465 -4402.34 19.1278 -109.125 19.1278 -3928.91 GPRESSURE: 2484 -4322.93 -44.811 -104.301 -41.1524 -4387.94 17.8035 -108.904 15.9925 -3914.04 ENERGY: 2484 3192.0301 4033.7248 5602.2083 12.6687 -110405.9268 4727.4126 0.0000 0.0000 0.0000 -92837.8823 0.0000 -92837.8823 -92837.8823 0.0000 -4223.0159 -4208.3078 369451.9076 -4223.0159 -4208.3078 LINE MINIMIZER REDUCING GRADIENT FROM 8463.39 TO 8.46339 PRESSURE: 2485 -4324.54 -43.7815 -105.569 -43.7815 -4392.21 16.5745 -105.569 16.5745 -3921.32 GPRESSURE: 2485 -4326.42 -45.4205 -103.832 -43.1049 -4393.51 16.3475 -108.538 14.8746 -3923.02 ENERGY: 2485 3184.9800 4033.8203 5602.1102 12.7149 -110403.1211 4727.2975 0.0000 0.0000 0.0000 -92842.1982 0.0000 -92842.1982 -92842.1982 0.0000 -4212.6929 -4214.3149 369451.9076 -4212.6929 -4214.3149 PRESSURE: 2486 -4312.19 -44.2107 -102.009 -44.2107 -4383.03 13.9341 -102.009 13.9341 -3914.71 GPRESSURE: 2486 -4329.95 -46.0128 -103.332 -45.0408 -4399.18 14.7938 -108.149 13.6596 -3932.08 ENERGY: 2486 3180.0823 4034.6682 5602.0444 12.7974 -110400.3070 4727.3533 0.0000 0.0000 0.0000 -92843.3613 0.0000 -92843.3613 -92843.3613 0.0000 -4203.3119 -4220.4026 369451.9076 -4203.3119 -4220.4026 PRESSURE: 2487 -4290.38 -45.0069 -94.8516 -45.0069 -4367.61 8.75397 -94.8516 8.75397 -3904.6 GPRESSURE: 2487 -4337.34 -47.1162 -102.209 -48.7994 -4410.94 11.7654 -107.228 11.3024 -3950.66 ENERGY: 2487 3176.7364 4038.6197 5602.0100 13.0719 -110394.7988 4727.9770 0.0000 0.0000 0.0000 -92836.3837 0.0000 -92836.3837 -92836.3837 0.0000 -4187.5276 -4232.9812 369451.9076 -4187.5276 -4232.9812 LINE MINIMIZER BRACKET: DX 0.00069758 0.00139516 DU -1.16318 6.9776 DUDX -3963.47 532.669 9515.12 PRESSURE: 2488 -4313.66 -44.1709 -102.449 -44.1709 -4384.12 14.2522 -102.449 14.2522 -3915.48 GPRESSURE: 2488 -4329.54 -45.9541 -103.402 -44.8193 -4398.51 14.9826 -108.204 13.8063 -3931 ENERGY: 2488 3180.5608 4034.5255 5602.0507 12.7855 -110400.6704 4727.3375 0.0000 0.0000 0.0000 -92843.4104 0.0000 -92843.4104 -92843.4104 0.0000 -4204.4207 -4219.6851 369451.9076 -4204.4207 -4219.6851 LINE MINIMIZER BRACKET: DX 0.000613134 8.44455e-05 DU -1.21226 0.049085 DUDX -3963.47 -11.4712 532.669 PRESSURE: 2489 -4313.51 -44.1709 -102.404 -44.1709 -4384.01 14.2281 -102.404 14.2281 -3915.41 GPRESSURE: 2489 -4329.58 -45.956 -103.395 -44.8376 -4398.58 14.971 -108.198 13.7995 -3931.12 ENERGY: 2489 3180.5115 4034.5393 5602.0500 12.7867 -110400.6377 4727.3389 0.0000 0.0000 0.0000 -92843.4113 0.0000 -92843.4113 -92843.4113 0.0000 -4204.3131 -4219.7605 369451.9076 -4204.3131 -4219.7605 LINE MINIMIZER BRACKET: DX 8.44455e-06 7.60009e-05 DU -0.000845274 0.0499302 DUDX -11.4712 42.9102 532.669 PRESSURE: 2490 -4313.53 -44.1681 -102.414 -44.1681 -4384.03 14.2295 -102.414 14.2295 -3915.42 GPRESSURE: 2490 -4329.57 -45.9529 -103.399 -44.8321 -4398.57 14.9705 -108.202 13.7984 -3931.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 3180.5189 4034.5372 5602.0501 12.7865 -110400.6396 4727.3387 0.0000 0.0000 0.0000 -92843.4082 0.0000 -92843.4082 -92843.4082 0.0000 -4204.3260 -4219.7460 369451.9076 -4204.3260 -4219.7460 LINE MINIMIZER BRACKET: DX 1.26692e-06 7.60009e-05 DU -0.00310429 0.0499302 DUDX 34.747 42.9102 532.669 PRESSURE: 2491 -4313.51 -44.1709 -102.404 -44.1709 -4384.01 14.2281 -102.404 14.2281 -3915.41 GPRESSURE: 2491 -4329.58 -45.956 -103.395 -44.8376 -4398.58 14.971 -108.198 13.7995 -3931.12 ENERGY: 2491 3180.5115 4034.5393 5602.0500 12.7867 -110400.6377 4727.3389 0.0000 0.0000 0.0000 -92843.4113 0.0000 -92843.4113 -92843.4113 0.0000 -4204.3131 -4219.7605 369451.9076 -4204.3131 -4219.7605 LINE MINIMIZER REDUCING GRADIENT FROM 10402 TO 10.402 PRESSURE: 2492 -4325.89 -41.7094 -102.521 -41.7094 -4394.25 13.0119 -102.521 13.0119 -3922.04 GPRESSURE: 2492 -4332.32 -43.8195 -105.742 -43.3356 -4399.49 13.5674 -108.833 13.0971 -3928.55 ENERGY: 2492 3182.8868 4039.5981 5602.0311 12.8594 -110412.5404 4727.4843 0.0000 0.0000 0.0000 -92847.6808 0.0000 -92847.6808 -92847.6808 0.0000 -4214.0592 -4220.1188 369451.9076 -4214.0592 -4220.1188 PRESSURE: 2493 -4339.44 -39.3141 -102.583 -39.3141 -4405.64 11.7329 -102.583 11.7329 -3929.88 GPRESSURE: 2493 -4335.23 -41.749 -108.005 -41.8886 -4400.54 12.087 -109.378 12.3154 -3926.13 ENERGY: 2493 3187.5662 4045.5208 5602.0460 12.9630 -110424.5195 4727.8377 0.0000 0.0000 0.0000 -92848.5858 0.0000 -92848.5858 -92848.5858 0.0000 -4224.9866 -4220.6351 369451.9076 -4224.9866 -4220.6351 PRESSURE: 2494 -4369.86 -34.5722 -102.748 -34.5722 -4431.9 9.1021 -102.748 9.1021 -3948.92 GPRESSURE: 2494 -4341.37 -37.6059 -112.462 -39.0011 -4403.06 9.00747 -110.414 10.6195 -3921.52 ENERGY: 2494 3203.8568 4059.9514 5602.1745 13.2610 -110448.5566 4729.1686 0.0000 0.0000 0.0000 -92840.1443 0.0000 -92840.1443 -92840.1443 0.0000 -4250.2280 -4221.9827 369451.9076 -4250.2280 -4221.9827 LINE MINIMIZER BRACKET: DX 0.000577355 0.00115471 DU -0.904999 8.44151 DUDX -4484.82 1434.27 13282.7 PRESSURE: 2495 -4336.12 -39.894 -102.547 -39.894 -4402.8 12.0297 -102.547 12.0297 -3927.9 GPRESSURE: 2495 -4334.55 -42.2533 -107.446 -42.2436 -4400.26 12.4353 -109.229 12.4968 -3926.7 ENERGY: 2495 3186.2385 4044.0274 5602.0394 12.9354 -110421.6524 4727.7344 0.0000 0.0000 0.0000 -92848.6773 0.0000 -92848.6773 -92848.6773 0.0000 -4222.2704 -4220.5006 369451.9076 -4222.2704 -4220.5006 LINE MINIMIZER BRACKET: DX 0.000439422 0.000137933 DU -0.99643 0.0914304 DUDX -4484.82 19.9978 1434.27 PRESSURE: 2496 -4335.07 -40.0632 -102.56 -40.0632 -4401.91 12.1249 -102.56 12.1249 -3927.29 GPRESSURE: 2496 -4334.33 -42.3984 -107.292 -42.3404 -4400.17 12.5453 -109.204 12.5539 -3926.88 ENERGY: 2496 3185.8432 4043.5619 5602.0377 12.9270 -110420.7409 4727.7040 0.0000 0.0000 0.0000 -92848.6671 0.0000 -92848.6671 -92848.6671 0.0000 -4221.4202 -4220.4603 369451.9076 -4221.4202 -4220.4603 LINE MINIMIZER BRACKET: DX 4.39422e-05 0.000137933 DU -0.0102009 0.0914304 DUDX -430.545 19.9978 1434.27 PRESSURE: 2497 -4336.02 -39.9057 -102.553 -39.9057 -4402.71 12.0365 -102.553 12.0365 -3927.85 GPRESSURE: 2497 -4334.53 -42.2627 -107.435 -42.2483 -4400.25 12.4436 -109.231 12.4999 -3926.72 ENERGY: 2497 3186.1984 4043.9806 5602.0392 12.9346 -110421.5671 4727.7313 0.0000 0.0000 0.0000 -92848.6831 0.0000 -92848.6831 -92848.6831 0.0000 -4222.1913 -4220.5028 369451.9076 -4222.1913 -4220.5028 LINE MINIMIZER BRACKET: DX 3.9548e-05 4.39422e-06 DU -0.0159825 0.00578162 DUDX -430.545 -25.0671 19.9978 PRESSURE: 2498 -4336.03 -39.9037 -102.554 -39.9037 -4402.72 12.0356 -102.554 12.0356 -3927.85 GPRESSURE: 2498 -4334.53 -42.2608 -107.438 -42.247 -4400.25 12.4426 -109.232 12.4994 -3926.72 ENERGY: 2498 3186.2024 4043.9853 5602.0392 12.9347 -110421.5769 4727.7316 0.0000 0.0000 0.0000 -92848.6837 0.0000 -92848.6837 -92848.6837 0.0000 -4222.2004 -4220.5038 369451.9076 -4222.2004 -4220.5038 LINE MINIMIZER BRACKET: DX 4.39422e-07 3.9548e-06 DU -0.000636815 0.00641843 DUDX -25.0671 -20.5606 19.9978 PRESSURE: 2499 -4336.04 -39.9019 -102.552 -39.9019 -4402.73 12.0353 -102.552 12.0353 -3927.86 GPRESSURE: 2499 -4334.53 -42.2594 -107.438 -42.246 -4400.25 12.4422 -109.231 12.4994 -3926.72 ENERGY: 2499 3186.2060 4043.9895 5602.0393 12.9347 -110421.5836 4727.7319 0.0000 0.0000 0.0000 -92848.6822 0.0000 -92848.6822 -92848.6822 0.0000 -4222.2065 -4220.5027 369451.9076 -4222.2065 -4220.5027 LINE MINIMIZER BRACKET: DX 4.39422e-07 3.9548e-07 DU -0.000636815 0.00145431 DUDX -25.0671 -20.5606 -16.5068 PRESSURE: 2500 -4336.03 -39.9037 -102.554 -39.9037 -4402.72 12.0356 -102.554 12.0356 -3927.85 GPRESSURE: 2500 -4334.53 -42.2608 -107.438 -42.247 -4400.25 12.4426 -109.232 12.4994 -3926.72 TIMING: 2500 CPU: 28.2578, 0.0114301/step Wall: 28.2578, 0.0114301/step, 0.00476253 hours remaining, 3809.773438 MB of memory 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 3186.2024 4043.9853 5602.0392 12.9347 -110421.5768 4727.7316 0.0000 0.0000 0.0000 -92848.6837 0.0000 -92848.6837 -92848.6837 0.0000 -4222.2004 -4220.5038 369451.9076 -4222.2004 -4220.5038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 LINE MINIMIZER REDUCING GRADIENT FROM 9096.78 TO 9.09678 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 0.012 seconds, 3809.773 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -4356.78 -43.318 -103.427 -43.318 -4425.78 13.7468 -103.427 13.7468 -3945.22 GPRESSURE: 2501 -4341.27 -43.7207 -106.021 -42.9832 -4408.15 13.3921 -106.075 14.7081 -3927.79 ENERGY: 2501 3190.5415 4050.7322 5601.9709 12.8970 -110437.1777 4728.3403 0.0000 0.0000 0.0000 -92852.6958 0.0000 -92852.6958 -92852.6958 0.0000 -4242.5920 -4225.7385 369451.9076 -4242.5920 -4225.7385 PRESSURE: 2502 -4378.59 -46.7231 -104.313 -46.7231 -4449.95 15.3842 -104.313 15.3842 -3963.59 GPRESSURE: 2502 -4348.15 -45.1549 -104.582 -43.6904 -4416.19 14.2471 -102.897 16.8311 -3928.92 ENERGY: 2502 3197.0465 4058.1481 5601.9185 12.8668 -110452.8682 4729.1367 0.0000 0.0000 0.0000 -92853.7517 0.0000 -92853.7517 -92853.7517 0.0000 -4264.0459 -4231.0854 369451.9076 -4264.0459 -4231.0854 PRESSURE: 2503 -4424.86 -53.4527 -105.987 -53.4527 -4501.15 18.5982 -105.987 18.5982 -4003.29 GPRESSURE: 2503 -4361.78 -47.8907 -101.504 -44.9607 -4432.17 15.86 -96.3424 20.9583 -3931.25 ENERGY: 2503 3216.5628 4074.9879 5601.8616 12.8287 -110484.1632 4731.2941 0.0000 0.0000 0.0000 -92846.6282 0.0000 -92846.6282 -92846.6282 0.0000 -4309.7674 -4241.7345 369451.9076 -4309.7674 -4241.7345 LINE MINIMIZER BRACKET: DX 0.000605276 0.00121055 DU -1.05596 7.12356 DUDX -4120.35 860.038 10836 PRESSURE: 2504 -4374.91 -46.1641 -104.169 -46.1641 -4445.88 15.1175 -104.169 15.1175 -3960.47 GPRESSURE: 2504 -4346.99 -44.9195 -104.825 -43.5784 -4414.85 14.1114 -103.425 16.4863 -3928.71 ENERGY: 2504 3195.8232 4056.8776 5601.9261 12.8713 -110450.2613 4728.9922 0.0000 0.0000 0.0000 -92853.7710 0.0000 -92853.7710 -92853.7710 0.0000 -4260.4200 -4230.1842 369451.9076 -4260.4200 -4230.1842 LINE MINIMIZER BRACKET: DX 0.000505346 9.99297e-05 DU -1.0752 0.0192384 DUDX -4120.35 37.5322 860.038 PRESSURE: 2505 -4373.08 -45.8691 -104.104 -45.8691 -4443.85 14.9871 -104.104 14.9871 -3958.9 GPRESSURE: 2505 -4346.43 -44.7899 -104.954 -43.5088 -4414.19 14.0468 -103.7 16.3156 -3928.6 ENERGY: 2505 3195.2270 4056.2421 5601.9301 12.8736 -110448.9529 4728.9212 0.0000 0.0000 0.0000 -92853.7590 0.0000 -92853.7590 -92853.7590 0.0000 -4258.6067 -4229.7390 369451.9076 -4258.6067 -4229.7390 LINE MINIMIZER BRACKET: DX 5.05346e-05 9.99297e-05 DU -0.0119819 0.0192384 DUDX -378.487 37.5322 860.038 PRESSURE: 2506 -4374.73 -46.1352 -104.163 -46.1352 -4445.68 15.1028 -104.163 15.1028 -3960.31 GPRESSURE: 2506 -4346.94 -44.9074 -104.839 -43.5721 -4414.79 14.1032 -103.453 16.4677 -3928.7 ENERGY: 2506 3195.7629 4056.8138 5601.9265 12.8715 -110450.1319 4728.9851 0.0000 0.0000 0.0000 -92853.7722 0.0000 -92853.7722 -92853.7722 0.0000 -4260.2399 -4230.1412 369451.9076 -4260.2399 -4230.1412 LINE MINIMIZER BRACKET: DX 4.54812e-05 5.05346e-06 DU -0.0132193 0.00123733 DUDX -378.487 -4.06747 37.5322 LINE MINIMIZER REDUCING GRADIENT FROM 8472.44 TO 8.47244 PRESSURE: 2507 -4352.44 -41.1274 -104.164 -41.1274 -4422.61 17.0889 -104.164 17.0889 -3945.47 GPRESSURE: 2507 -4342.44 -40.7849 -104.695 -39.2186 -4409.34 16.5035 -103.652 19.2757 -3929.52 ENERGY: 2507 3189.7517 4058.1581 5601.7504 12.7834 -110448.9497 4728.9830 0.0000 0.0000 0.0000 -92857.5231 0.0000 -92857.5231 -92857.5231 0.0000 -4240.1739 -4227.0984 369451.9076 -4240.1739 -4227.0984 PRESSURE: 2508 -4331.05 -36.0605 -104.169 -36.0605 -4400.39 19.0546 -104.169 19.0546 -3931.56 GPRESSURE: 2508 -4338.06 -36.6035 -104.536 -34.8092 -4403.93 18.8672 -103.838 22.0512 -3930.45 ENERGY: 2508 3185.4656 4060.0694 5601.6028 12.7285 -110447.8335 4729.1444 0.0000 0.0000 0.0000 -92858.8229 0.0000 -92858.8229 -92858.8229 0.0000 -4221.0014 -4224.1482 369451.9076 -4221.0014 -4224.1482 PRESSURE: 2509 -4290.85 -26.011 -104.078 -26.011 -4358.73 22.9213 -104.078 22.9213 -3906.67 GPRESSURE: 2509 -4329.62 -28.3192 -104.046 -26.0746 -4393.48 23.4925 -104.022 27.4893 -3932.75 ENERGY: 2509 3182.0620 4065.5923 5601.3938 12.7188 -110445.8782 4729.9594 0.0000 0.0000 0.0000 -92854.1520 0.0000 -92854.1520 -92854.1520 0.0000 -4185.4176 -4218.6152 369451.9076 -4185.4176 -4218.6152 LINE MINIMIZER BRACKET: DX 0.000593034 0.00118607 DU -1.29974 4.67089 DUDX -4291.96 -113.59 8238.85 PRESSURE: 2510 -4326.87 -35.0169 -104.174 -35.0169 -4396.08 19.4545 -104.174 19.4545 -3928.92 GPRESSURE: 2510 -4337.2 -35.7359 -104.507 -33.8965 -4402.89 19.3467 -103.876 22.6115 -3930.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 3184.8152 4060.5197 5601.5767 12.7215 -110447.6345 4729.1963 0.0000 0.0000 0.0000 -92858.8051 0.0000 -92858.8051 -92858.8051 0.0000 -4217.2911 -4223.5863 369451.9076 -4217.2911 -4223.5863 LINE MINIMIZER BRACKET: DX 0.000593034 0.000118607 DU -1.29974 0.017745 DUDX -4291.96 -113.59 721.882 PRESSURE: 2511 -4330.14 -35.8408 -104.165 -35.8408 -4399.45 19.1422 -104.165 19.1422 -3930.98 GPRESSURE: 2511 -4337.87 -36.4219 -104.525 -34.6174 -4403.7 18.9724 -103.841 22.1734 -3930.49 ENERGY: 2511 3185.3194 4060.1646 5601.5971 12.7269 -110447.7835 4729.1550 0.0000 0.0000 0.0000 -92858.8205 0.0000 -92858.8205 -92858.8205 0.0000 -4220.1906 -4224.0190 369451.9076 -4220.1906 -4224.0190 LINE MINIMIZER BRACKET: DX 0.000593034 2.55936e-05 DU -1.29974 0.00231203 DUDX -4291.96 -113.59 66.694 PRESSURE: 2512 -4330.8 -36 -104.168 -36 -4400.13 19.0831 -104.168 19.0831 -3931.39 GPRESSURE: 2512 -4338.01 -36.5535 -104.534 -34.7566 -4403.86 18.9004 -103.84 22.0898 -3930.45 ENERGY: 2512 3185.4246 4060.0958 5601.6012 12.7280 -110447.8169 4729.1473 0.0000 0.0000 0.0000 -92858.8200 0.0000 -92858.8200 -92858.8200 0.0000 -4220.7726 -4224.1093 369451.9076 -4220.7726 -4224.1093 LINE MINIMIZER BRACKET: DX 0.000593034 7.12799e-06 DU -1.29974 0.00288408 DUDX -4291.96 -113.59 -63.3719 PRESSURE: 2513 -4331.05 -36.0605 -104.169 -36.0605 -4400.39 19.0546 -104.169 19.0546 -3931.56 GPRESSURE: 2513 -4338.06 -36.6035 -104.536 -34.8092 -4403.93 18.8672 -103.838 22.0512 -3930.45 ENERGY: 2513 3185.4656 4060.0694 5601.6028 12.7285 -110447.8335 4729.1444 0.0000 0.0000 0.0000 -92858.8229 0.0000 -92858.8229 -92858.8229 0.0000 -4221.0014 -4224.1482 369451.9076 -4221.0014 -4224.1482 LINE MINIMIZER REDUCING GRADIENT FROM 9302.54 TO 9.30254 PRESSURE: 2514 -4310.4 -37.4095 -102.161 -37.4095 -4382.79 14.2182 -102.161 14.2182 -3904.65 GPRESSURE: 2514 -4338.41 -39.2666 -103.502 -37.9444 -4408.66 14.411 -104.225 18.1767 -3925.28 ENERGY: 2514 3178.0908 4058.9439 5601.5019 12.7054 -110442.9423 4729.1114 0.0000 0.0000 0.0000 -92862.5890 0.0000 -92862.5890 -92862.5890 0.0000 -4199.2790 -4224.1162 369451.9076 -4199.2790 -4224.1162 PRESSURE: 2515 -4290.74 -38.8231 -100.133 -38.8231 -4366.22 9.33975 -100.133 9.33975 -3878.59 GPRESSURE: 2515 -4338.96 -41.9937 -102.421 -41.1542 -4413.59 9.88145 -104.564 14.2218 -3920.11 ENERGY: 2515 3172.6582 4058.3939 5601.4241 12.7044 -110438.1488 4729.2439 0.0000 0.0000 0.0000 -92863.7243 0.0000 -92863.7243 -92863.7243 0.0000 -4178.5183 -4224.2201 369451.9076 -4178.5183 -4224.2201 PRESSURE: 2516 -4254.04 -41.5283 -96.0328 -41.5283 -4335.58 -0.380785 -96.0328 -0.380785 -3829.1 GPRESSURE: 2516 -4340.28 -47.3508 -100.128 -47.4709 -4423.44 0.793017 -105.111 6.27944 -3909.89 ENERGY: 2516 3167.6160 4059.0209 5601.3376 12.7683 -110428.5626 4730.0088 0.0000 0.0000 0.0000 -92857.8111 0.0000 -92857.8111 -92857.8111 0.0000 -4139.5713 -4224.5351 369451.9076 -4139.5713 -4224.5351 LINE MINIMIZER BRACKET: DX 0.000545368 0.00109074 DU -1.13536 5.91324 DUDX -4378.57 544.357 10390.9 PRESSURE: 2517 -4292.73 -38.6819 -100.355 -38.6819 -4367.88 9.85166 -100.355 9.85166 -3881.25 GPRESSURE: 2517 -4338.9 -41.7144 -102.546 -40.8273 -4413.05 10.3589 -104.542 14.6387 -3920.65 ENERGY: 2517 3173.1310 4058.4241 5601.4311 12.7035 -110438.6372 4729.2225 0.0000 0.0000 0.0000 -92863.7249 0.0000 -92863.7249 -92863.7249 0.0000 -4180.6212 -4224.1990 369451.9076 -4180.6212 -4224.1990 LINE MINIMIZER BRACKET: DX 0.000488846 5.6522e-05 DU -1.13598 0.000618396 DUDX -4378.57 34.1207 544.357 PRESSURE: 2518 -4294.46 -38.5566 -100.55 -38.5566 -4369.35 10.28 -100.55 10.28 -3883.56 GPRESSURE: 2518 -4338.84 -41.4719 -102.657 -40.5404 -4412.63 10.7574 -104.526 14.9864 -3921.11 ENERGY: 2518 3173.5568 4058.4553 5601.4373 12.7029 -110439.0708 4729.2054 0.0000 0.0000 0.0000 -92863.7131 0.0000 -92863.7131 -92863.7131 0.0000 -4182.4592 -4224.1932 369451.9076 -4182.4592 -4224.1932 LINE MINIMIZER BRACKET: DX 4.88846e-05 5.6522e-05 DU -0.0118664 0.000618396 DUDX -407.144 34.1207 544.357 PRESSURE: 2519 -4292.91 -38.6711 -100.372 -38.6711 -4368.03 9.894 -100.372 9.894 -3881.49 GPRESSURE: 2519 -4338.9 -41.6919 -102.554 -40.8003 -4413.01 10.3982 -104.538 14.6729 -3920.7 ENERGY: 2519 3173.1729 4058.4271 5601.4317 12.7034 -110438.6839 4729.2207 0.0000 0.0000 0.0000 -92863.7281 0.0000 -92863.7281 -92863.7281 0.0000 -4180.8082 -4224.2018 369451.9076 -4180.8082 -4224.2018 LINE MINIMIZER BRACKET: DX 4.39961e-05 4.88846e-06 DU -0.0150125 0.00314603 DUDX -407.144 -10.0138 34.1207 PRESSURE: 2520 -4292.89 -38.6721 -100.37 -38.6721 -4368.01 9.88966 -100.37 9.88966 -3881.46 GPRESSURE: 2520 -4338.9 -41.6941 -102.553 -40.803 -4413.02 10.3942 -104.538 14.6694 -3920.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 3173.1687 4058.4268 5601.4316 12.7034 -110438.6797 4729.2209 0.0000 0.0000 0.0000 -92863.7283 0.0000 -92863.7283 -92863.7283 0.0000 -4180.7901 -4224.2021 369451.9076 -4180.7901 -4224.2021 LINE MINIMIZER BRACKET: DX 4.88846e-07 4.39961e-06 DU -0.000180383 0.00332641 DUDX -10.0138 -5.6012 34.1207 LINE MINIMIZER REDUCING GRADIENT FROM 9138.36 TO 9.13836 PRESSURE: 2521 -4293.74 -39.4252 -103.465 -39.4252 -4370.45 13.4187 -103.465 13.4187 -3889.64 GPRESSURE: 2521 -4332.11 -41.0586 -104.206 -40.397 -4407.68 13.1015 -107.034 17.491 -3921.64 ENERGY: 2521 3175.3642 4056.7340 5601.4018 12.7547 -110443.3571 4729.6284 0.0000 0.0000 0.0000 -92867.4740 0.0000 -92867.4740 -92867.4740 0.0000 -4184.6089 -4220.4783 369451.9076 -4184.6089 -4220.4783 PRESSURE: 2522 -4295.32 -40.1289 -106.602 -40.1289 -4373.62 16.952 -106.602 16.952 -3898.52 GPRESSURE: 2522 -4325.32 -40.3737 -105.873 -39.9487 -4402.29 15.7959 -109.537 20.2888 -3922.47 ENERGY: 2522 3179.1818 4055.6402 5601.3915 12.8137 -110447.9652 4730.1929 0.0000 0.0000 0.0000 -92868.7452 0.0000 -92868.7452 -92868.7452 0.0000 -4189.1533 -4216.6938 369451.9076 -4189.1533 -4216.6938 PRESSURE: 2523 -4300.93 -41.4869 -112.775 -41.4869 -4382.52 24.0254 -112.775 24.0254 -3918.86 GPRESSURE: 2523 -4311.89 -38.9672 -109.016 -39.0113 -4391.72 21.1501 -114.349 25.8412 -3924.26 ENERGY: 2523 3191.6939 4055.2492 5601.4293 12.9546 -110457.3135 4731.7981 0.0000 0.0000 0.0000 -92864.1882 0.0000 -92864.1882 -92864.1882 0.0000 -4200.7703 -4209.2901 369451.9076 -4200.7703 -4209.2901 LINE MINIMIZER BRACKET: DX 0.000531235 0.00106247 DU -1.27123 4.55699 DUDX -4692.61 -240.886 8686.59 PRESSURE: 2524 -4295.72 -40.2707 -107.218 -40.2707 -4374.42 17.6549 -107.218 17.6549 -3900.4 GPRESSURE: 2524 -4323.95 -40.2392 -106.192 -39.8593 -4401.29 16.3286 -110.023 20.841 -3922.64 ENERGY: 2524 3180.1402 4055.4933 5601.3917 12.8264 -110448.9094 4730.3247 0.0000 0.0000 0.0000 -92868.7331 0.0000 -92868.7331 -92868.7331 0.0000 -4190.1814 -4215.9621 369451.9076 -4190.1814 -4215.9621 LINE MINIMIZER BRACKET: DX 0.000531235 0.000106247 DU -1.27123 0.0121023 DUDX -4692.61 -240.886 650.436 PRESSURE: 2525 -4295.45 -40.1773 -106.804 -40.1773 -4373.9 17.1845 -106.804 17.1845 -3899.17 GPRESSURE: 2525 -4324.85 -40.3279 -105.975 -39.9192 -4401.96 15.9711 -109.694 20.4706 -3922.54 ENERGY: 2525 3179.4998 4055.5876 5601.3915 12.8179 -110448.2916 4730.2369 0.0000 0.0000 0.0000 -92868.7578 0.0000 -92868.7578 -92868.7578 0.0000 -4189.5050 -4216.4517 369451.9076 -4189.5050 -4216.4517 LINE MINIMIZER BRACKET: DX 3.6068e-05 7.01789e-05 DU -0.0126168 0.0247192 DUDX -240.886 61.6689 650.436 PRESSURE: 2526 -4295.43 -40.1706 -106.785 -40.1706 -4373.88 17.1607 -106.785 17.1607 -3899.11 GPRESSURE: 2526 -4324.9 -40.3307 -105.966 -39.9203 -4402 15.9532 -109.679 20.452 -3922.54 ENERGY: 2526 3179.4677 4055.5927 5601.3915 12.8175 -110448.2622 4730.2325 0.0000 0.0000 0.0000 -92868.7603 0.0000 -92868.7603 -92868.7603 0.0000 -4189.4730 -4216.4792 369451.9076 -4189.4730 -4216.4792 LINE MINIMIZER BRACKET: DX 3.24612e-05 3.6068e-06 DU -0.01506 0.00244317 DUDX -240.886 31.4148 61.6689 PRESSURE: 2527 -4295.41 -40.1656 -106.765 -40.1656 -4373.85 17.1366 -106.765 17.1366 -3899.05 GPRESSURE: 2527 -4324.93 -40.3342 -105.955 -39.9221 -4402.03 15.9342 -109.664 20.4321 -3922.53 ENERGY: 2527 3179.4388 4055.5974 5601.3915 12.8171 -110448.2280 4730.2285 0.0000 0.0000 0.0000 -92868.7547 0.0000 -92868.7547 -92868.7547 0.0000 -4189.4363 -4216.4960 369451.9076 -4189.4363 -4216.4960 LINE MINIMIZER BRACKET: DX 3.24612e-06 3.6068e-06 DU -0.00554897 0.00244317 DUDX 4.19446 31.4148 61.6689 PRESSURE: 2528 -4295.43 -40.1706 -106.785 -40.1706 -4373.88 17.1607 -106.785 17.1607 -3899.11 GPRESSURE: 2528 -4324.9 -40.3307 -105.966 -39.9203 -4402 15.9532 -109.679 20.452 -3922.54 ENERGY: 2528 3179.4677 4055.5927 5601.3915 12.8175 -110448.2622 4730.2325 0.0000 0.0000 0.0000 -92868.7603 0.0000 -92868.7603 -92868.7603 0.0000 -4189.4730 -4216.4792 369451.9076 -4189.4730 -4216.4792 LINE MINIMIZER REDUCING GRADIENT FROM 7569.55 TO 7.56955 PRESSURE: 2529 -4319.91 -42.1637 -106.582 -42.1637 -4399.41 16.596 -106.582 16.596 -3916.7 GPRESSURE: 2529 -4326.77 -41.3271 -105.257 -41.014 -4405.39 14.4872 -108.336 18.8989 -3921.63 ENERGY: 2529 3186.5690 4053.3564 5601.3572 12.8542 -110457.2989 4731.2863 0.0000 0.0000 0.0000 -92871.8759 0.0000 -92871.8759 -92871.8759 0.0000 -4212.0086 -4217.9281 369451.9076 -4212.0086 -4217.9281 PRESSURE: 2530 -4345.04 -44.0941 -106.377 -44.0941 -4425.77 15.9967 -106.377 15.9967 -3935.14 GPRESSURE: 2530 -4328.67 -42.2643 -104.532 -42.0419 -4408.95 12.9786 -106.967 17.3015 -3920.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 3195.1652 4051.5962 5601.3457 12.9119 -110466.4456 4732.4684 0.0000 0.0000 0.0000 -92872.9581 0.0000 -92872.9581 -92872.9581 0.0000 -4235.3176 -4219.5071 369451.9076 -4235.3176 -4219.5071 PRESSURE: 2531 -4397.4 -48.0494 -105.829 -48.0494 -4480.48 14.759 -105.829 14.759 -3974.25 GPRESSURE: 2531 -4332.7 -44.2297 -102.893 -44.197 -4416.17 9.9137 -104.03 14.0564 -3919.68 ENERGY: 2531 3216.8514 4049.5038 5601.3917 13.0906 -110484.8729 4735.2242 0.0000 0.0000 0.0000 -92868.8112 0.0000 -92868.8112 -92868.8112 0.0000 -4284.0453 -4222.8506 369451.9076 -4284.0453 -4222.8506 LINE MINIMIZER BRACKET: DX 0.000560231 0.00112046 DU -1.08225 4.14694 DUDX -3802.77 -30.0132 7537.28 PRESSURE: 2532 -4350.11 -44.4953 -106.315 -44.4953 -4431.06 15.8756 -106.315 15.8756 -3938.88 GPRESSURE: 2532 -4329.02 -42.4655 -104.361 -42.2638 -4409.61 12.6752 -106.67 16.9803 -3920.73 ENERGY: 2532 3197.0640 4051.3013 5601.3461 12.9260 -110468.2389 4732.7204 0.0000 0.0000 0.0000 -92872.8810 0.0000 -92872.8810 -92872.8810 0.0000 -4240.0206 -4219.7872 369451.9076 -4240.0206 -4219.7872 LINE MINIMIZER BRACKET: DX 0.000560231 0.000112046 DU -1.08225 0.0771013 DUDX -3802.77 -30.0132 725.368 PRESSURE: 2533 -4345.55 -44.1323 -106.373 -44.1323 -4426.3 15.9822 -106.373 15.9822 -3935.52 GPRESSURE: 2533 -4328.7 -42.2823 -104.516 -42.0618 -4409.02 12.9461 -106.94 17.2677 -3920.89 ENERGY: 2533 3195.3524 4051.5659 5601.3457 12.9133 -110466.6270 4732.4934 0.0000 0.0000 0.0000 -92872.9564 0.0000 -92872.9564 -92872.9564 0.0000 -4235.7889 -4219.5374 369451.9076 -4235.7889 -4219.5374 LINE MINIMIZER BRACKET: DX 0.000560231 1.12046e-05 DU -1.08225 0.00174465 DUDX -3802.77 -30.0132 45.4869 PRESSURE: 2534 -4345.09 -44.098 -106.377 -44.098 -4425.82 15.9943 -106.377 15.9943 -3935.18 GPRESSURE: 2534 -4328.67 -42.2662 -104.53 -42.044 -4408.96 12.9741 -106.965 17.2971 -3920.9 ENERGY: 2534 3195.1839 4051.5932 5601.3457 12.9120 -110466.4622 4732.4709 0.0000 0.0000 0.0000 -92872.9564 0.0000 -92872.9564 -92872.9564 0.0000 -4235.3631 -4219.5084 369451.9076 -4235.3631 -4219.5084 LINE MINIMIZER BRACKET: DX 0.000560231 1.12046e-06 DU -1.08225 0.00169991 DUDX -3802.77 -30.0132 -22.4641 PRESSURE: 2535 -4345.04 -44.0941 -106.377 -44.0941 -4425.77 15.9967 -106.377 15.9967 -3935.14 GPRESSURE: 2535 -4328.67 -42.2643 -104.532 -42.0419 -4408.95 12.9786 -106.967 17.3015 -3920.9 ENERGY: 2535 3195.1652 4051.5962 5601.3457 12.9119 -110466.4456 4732.4684 0.0000 0.0000 0.0000 -92872.9581 0.0000 -92872.9581 -92872.9581 0.0000 -4235.3176 -4219.5071 369451.9076 -4235.3176 -4219.5071 LINE MINIMIZER REDUCING GRADIENT FROM 6653.1 TO 6.6531 PRESSURE: 2536 -4342.62 -42.5511 -106.137 -42.5511 -4422.55 16.0033 -106.137 16.0033 -3934.17 GPRESSURE: 2536 -4327.14 -41.7641 -104.973 -41.6315 -4407.81 12.646 -106.706 17.0879 -3921.96 ENERGY: 2536 3193.8432 4047.0151 5601.3295 12.8850 -110463.8789 4732.8197 0.0000 0.0000 0.0000 -92875.9864 0.0000 -92875.9864 -92875.9864 0.0000 -4233.1143 -4218.9695 369451.9076 -4233.1143 -4218.9695 PRESSURE: 2537 -4340.72 -41.0135 -105.864 -41.0135 -4419.93 15.9851 -105.864 15.9851 -3933.76 GPRESSURE: 2537 -4325.6 -41.2761 -105.376 -41.2306 -4406.74 12.2858 -106.407 16.8388 -3923.05 ENERGY: 2537 3193.5849 4042.8219 5601.3267 12.8752 -110461.3365 4733.2711 0.0000 0.0000 0.0000 -92877.4566 0.0000 -92877.4566 -92877.4566 0.0000 -4231.4694 -4218.4641 369451.9076 -4231.4694 -4218.4641 PRESSURE: 2538 -4338.39 -37.9154 -105.227 -37.9154 -4416.3 15.8931 -105.227 15.8931 -3934.9 GPRESSURE: 2538 -4322.43 -40.2935 -106.064 -40.4141 -4404.69 11.4976 -105.697 16.2708 -3925.55 ENERGY: 2538 3196.2574 4035.6008 5601.3611 12.9070 -110456.3392 4734.4800 0.0000 0.0000 0.0000 -92875.7329 0.0000 -92875.7329 -92875.7329 0.0000 -4229.8659 -4217.5559 369451.9076 -4229.8659 -4217.5559 LINE MINIMIZER BRACKET: DX 0.000568915 0.00113783 DU -1.47026 1.72369 DUDX -3907.41 -1160.09 4342.5 PRESSURE: 2539 -4340.01 -40.3422 -105.717 -40.3422 -4418.98 15.9892 -105.717 15.9892 -3933.81 GPRESSURE: 2539 -4324.88 -41.0608 -105.521 -41.0558 -4406.31 12.1396 -106.248 16.7408 -3923.58 ENERGY: 2539 3193.8034 4041.1241 5601.3297 12.8763 -110460.2445 4733.4984 0.0000 0.0000 0.0000 -92877.6127 0.0000 -92877.6127 -92877.6127 0.0000 -4230.9326 -4218.2564 369451.9076 -4230.9326 -4218.2564 LINE MINIMIZER BRACKET: DX 0.000246728 0.000891103 DU -0.156038 1.87973 DUDX -1160.09 32.117 4342.5 PRESSURE: 2540 -4340.08 -40.4039 -105.727 -40.4039 -4419.08 15.9841 -105.727 15.9841 -3933.81 GPRESSURE: 2540 -4324.96 -41.077 -105.503 -41.0678 -4406.36 12.1495 -106.259 16.7459 -3923.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 3193.7725 4041.2906 5601.3293 12.8760 -110460.3620 4733.4748 0.0000 0.0000 0.0000 -92877.6188 0.0000 -92877.6188 -92877.6188 0.0000 -4230.9905 -4218.2858 369451.9076 -4230.9905 -4218.2858 LINE MINIMIZER BRACKET: DX 0.000222055 2.46728e-05 DU -0.162147 0.0061094 DUDX -1160.09 -87.1035 32.117 PRESSURE: 2541 -4340.07 -40.3966 -105.728 -40.3966 -4419.07 15.9843 -105.728 15.9843 -3933.81 GPRESSURE: 2541 -4324.95 -41.0756 -105.507 -41.0669 -4406.36 12.1477 -106.26 16.7451 -3923.54 ENERGY: 2541 3193.7764 4041.2689 5601.3293 12.8760 -110460.3473 4733.4778 0.0000 0.0000 0.0000 -92877.6188 0.0000 -92877.6188 -92877.6188 0.0000 -4230.9835 -4218.2825 369451.9076 -4230.9835 -4218.2825 LINE MINIMIZER BRACKET: DX 3.21027e-06 2.14625e-05 DU -2.47553e-05 0.00613416 DUDX -87.1035 -71.5906 32.117 PRESSURE: 2542 -4340.07 -40.3907 -105.726 -40.3907 -4419.06 15.9851 -105.726 15.9851 -3933.81 GPRESSURE: 2542 -4324.95 -41.0737 -105.508 -41.0654 -4406.35 12.1471 -106.258 16.7446 -3923.55 ENERGY: 2542 3193.7791 4041.2544 5601.3294 12.8761 -110460.3390 4733.4799 0.0000 0.0000 0.0000 -92877.6202 0.0000 -92877.6202 -92877.6202 0.0000 -4230.9805 -4218.2819 369451.9076 -4230.9805 -4218.2819 LINE MINIMIZER BRACKET: DX 2.14958e-06 1.93129e-05 DU -0.00144701 0.00758117 DUDX -71.5906 -61.2049 32.117 PRESSURE: 2543 -4340.06 -40.3855 -105.725 -40.3855 -4419.05 15.9849 -105.725 15.9849 -3933.81 GPRESSURE: 2543 -4324.94 -41.072 -105.51 -41.064 -4406.35 12.1457 -106.257 16.7437 -3923.55 ENERGY: 2543 3193.7814 4041.2413 5601.3294 12.8761 -110460.3304 4733.4817 0.0000 0.0000 0.0000 -92877.6204 0.0000 -92877.6204 -92877.6204 0.0000 -4230.9765 -4218.2802 369451.9076 -4230.9765 -4218.2802 LINE MINIMIZER BRACKET: DX 1.93129e-06 1.73816e-05 DU -0.000148179 0.00772935 DUDX -61.2049 -51.8714 32.117 PRESSURE: 2544 -4340.06 -40.3789 -105.723 -40.3789 -4419.05 15.9858 -105.723 15.9858 -3933.81 GPRESSURE: 2544 -4324.94 -41.0684 -105.509 -41.0608 -4406.35 12.1455 -106.255 16.7439 -3923.55 ENERGY: 2544 3193.7836 4041.2296 5601.3294 12.8761 -110460.3225 4733.4834 0.0000 0.0000 0.0000 -92877.6204 0.0000 -92877.6204 -92877.6204 0.0000 -4230.9729 -4218.2786 369451.9076 -4230.9729 -4218.2786 LINE MINIMIZER BRACKET: DX 1.73816e-06 1.56435e-05 DU -5.59848e-05 0.00778534 DUDX -51.8714 -43.4756 32.117 PRESSURE: 2545 -4340.05 -40.3754 -105.724 -40.3754 -4419.04 15.9855 -105.724 15.9855 -3933.81 GPRESSURE: 2545 -4324.93 -41.0677 -105.512 -41.0605 -4406.34 12.144 -106.256 16.7429 -3923.55 ENERGY: 2545 3193.7855 4041.2190 5601.3294 12.8761 -110460.3139 4733.4849 0.0000 0.0000 0.0000 -92877.6189 0.0000 -92877.6189 -92877.6189 0.0000 -4230.9680 -4218.2756 369451.9076 -4230.9680 -4218.2756 LINE MINIMIZER BRACKET: DX 1.73816e-06 1.56435e-06 DU -5.59848e-05 0.00154664 DUDX -51.8714 -43.4756 -35.9151 PRESSURE: 2546 -4340.06 -40.3789 -105.723 -40.3789 -4419.05 15.9858 -105.723 15.9858 -3933.81 GPRESSURE: 2546 -4324.94 -41.0684 -105.509 -41.0608 -4406.35 12.1455 -106.255 16.7439 -3923.55 ENERGY: 2546 3193.7836 4041.2296 5601.3294 12.8761 -110460.3225 4733.4834 0.0000 0.0000 0.0000 -92877.6204 0.0000 -92877.6204 -92877.6204 0.0000 -4230.9729 -4218.2786 369451.9076 -4230.9729 -4218.2786 LINE MINIMIZER REDUCING GRADIENT FROM 8337.36 TO 8.33736 PRESSURE: 2547 -4333.75 -40.3666 -105.805 -40.3666 -4412.78 16.6651 -105.805 16.6651 -3929.91 GPRESSURE: 2547 -4327.23 -41.4925 -104.678 -41.5748 -4409.01 11.8029 -105.061 15.7603 -3926.11 ENERGY: 2547 3189.4977 4037.1176 5601.3048 12.8365 -110455.8213 4734.1641 0.0000 0.0000 0.0000 -92880.9007 0.0000 -92880.9007 -92880.9007 0.0000 -4225.4794 -4220.7854 369451.9076 -4225.4794 -4220.7854 PRESSURE: 2548 -4328.04 -40.4102 -105.883 -40.4102 -4407.17 17.3449 -105.883 17.3449 -3926.67 GPRESSURE: 2548 -4329.55 -41.9735 -103.819 -42.148 -4411.72 11.4621 -103.843 14.7681 -3928.71 ENERGY: 2548 3186.3213 4033.4283 5601.2938 12.8066 -110451.3388 4734.9571 0.0000 0.0000 0.0000 -92882.5317 0.0000 -92882.5317 -92882.5317 0.0000 -4220.6282 -4223.3264 369451.9076 -4220.6282 -4223.3264 PRESSURE: 2549 -4318.49 -40.5312 -106.154 -40.5312 -4397.7 18.6562 -106.154 18.6562 -3922.28 GPRESSURE: 2549 -4334.31 -42.9779 -102.149 -43.3415 -4417.11 10.7163 -101.439 12.7209 -3934.05 ENERGY: 2549 3183.3012 4027.3168 5601.3117 12.7763 -110442.4034 4736.8871 0.0000 0.0000 0.0000 -92880.8103 0.0000 -92880.8103 -92880.8103 0.0000 -4212.8205 -4228.4897 369451.9076 -4212.8205 -4228.4897 LINE MINIMIZER BRACKET: DX 0.000489094 0.000978188 DU -1.63108 1.72147 DUDX -4970.96 -1600.53 5157.76 PRESSURE: 2550 -4325.57 -40.425 -105.937 -40.425 -4404.65 17.6609 -105.937 17.6609 -3925.37 GPRESSURE: 2550 -4330.7 -42.1958 -103.42 -42.4173 -4412.96 11.2906 -103.269 14.2847 -3929.96 TIMING: 2550 CPU: 28.8143, 0.0111298/step Wall: 28.8143, 0.0111298/step, 0.00448284 hours remaining, 3809.773438 MB of memory 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 3185.1987 4031.8197 5601.2932 12.7958 -110449.1980 4735.3748 0.0000 0.0000 0.0000 -92882.7158 0.0000 -92882.7158 -92882.7158 0.0000 -4218.5302 -4224.5392 369451.9076 -4218.5302 -4224.5392 LINE MINIMIZER BRACKET: DX 0.000232953 0.000745236 DU -0.184095 1.90556 DUDX -1600.53 6.48779 5157.76 LINE MINIMIZER REDUCING GRADIENT FROM 8579.8 TO 8.5798 PRESSURE: 2551 -4336.89 -42.2464 -105.161 -42.2464 -4413.22 16.1365 -105.161 16.1365 -3930.22 GPRESSURE: 2551 -4332.57 -42.0493 -102.798 -42.4696 -4410.47 11.3461 -102.643 14.0576 -3926.46 ENERGY: 2551 3187.7175 4031.9638 5601.1908 12.7168 -110456.0596 4736.6425 0.0000 0.0000 0.0000 -92885.8282 0.0000 -92885.8282 -92885.8282 0.0000 -4226.7762 -4223.1656 369451.9076 -4226.7762 -4223.1656 PRESSURE: 2552 -4348.96 -44.1647 -104.358 -44.1647 -4422.54 14.5711 -104.358 14.5711 -3935.76 GPRESSURE: 2552 -4334.57 -41.9987 -102.118 -42.6282 -4408.1 11.3625 -101.953 13.7821 -3922.99 ENERGY: 2552 3191.5562 4032.5661 5601.1053 12.6522 -110462.9760 4738.0235 0.0000 0.0000 0.0000 -92887.0727 0.0000 -92887.0727 -92887.0727 0.0000 -4235.7566 -4221.8848 369451.9076 -4235.7566 -4221.8848 PRESSURE: 2553 -4375.02 -48.0828 -102.711 -48.0828 -4443.14 11.382 -102.711 11.382 -3948.89 GPRESSURE: 2553 -4338.59 -41.998 -100.599 -43.0375 -4403.45 11.3571 -100.417 13.1719 -3916.06 ENERGY: 2553 3203.2010 4035.1474 5600.9851 12.5667 -110476.7506 4741.1337 0.0000 0.0000 0.0000 -92883.7168 0.0000 -92883.7168 -92883.7168 0.0000 -4255.6827 -4219.3664 369451.9076 -4255.6827 -4219.3664 LINE MINIMIZER BRACKET: DX 0.000474193 0.000948385 DU -1.24449 3.35585 DUDX -4568.48 -547.928 7525.48 PRESSURE: 2554 -4351.45 -44.5504 -104.204 -44.5504 -4424.49 14.27 -104.204 14.27 -3936.99 GPRESSURE: 2554 -4334.96 -41.9882 -101.984 -42.664 -4407.64 11.3804 -101.817 13.7385 -3922.33 ENERGY: 2554 3192.4824 4032.7416 5601.0902 12.6411 -110464.3677 4738.3135 0.0000 0.0000 0.0000 -92887.0989 0.0000 -92887.0989 -92887.0989 0.0000 -4237.6427 -4221.6423 369451.9076 -4237.6427 -4221.6423 LINE MINIMIZER BRACKET: DX 9.48385e-05 0.000853547 DU -0.0262184 3.38207 DUDX -547.928 257.353 7525.48 PRESSURE: 2555 -4350.86 -44.4537 -104.23 -44.4537 -4424.03 14.3495 -104.23 14.3495 -3936.7 GPRESSURE: 2555 -4334.89 -41.9867 -102.005 -42.6519 -4407.76 11.3835 -101.84 13.7559 -3922.5 ENERGY: 2555 3192.2543 4032.6976 5601.0938 12.6437 -110464.0434 4738.2432 0.0000 0.0000 0.0000 -92887.1108 0.0000 -92887.1108 -92887.1108 0.0000 -4237.1973 -4221.7126 369451.9076 -4237.1973 -4221.7126 LINE MINIMIZER BRACKET: DX 7.19772e-05 2.28613e-05 DU -0.038135 0.0119165 DUDX -547.928 63.1995 257.353 PRESSURE: 2556 -4350.67 -44.4282 -104.246 -44.4282 -4423.88 14.375 -104.246 14.375 -3936.59 GPRESSURE: 2556 -4334.85 -41.9909 -102.019 -42.6535 -4407.79 11.3844 -101.854 13.7617 -3922.53 ENERGY: 2556 3192.1831 4032.6840 5601.0949 12.6445 -110463.9312 4738.2211 0.0000 0.0000 0.0000 -92887.1035 0.0000 -92887.1035 -92887.1035 0.0000 -4237.0468 -4221.7240 369451.9076 -4237.0468 -4221.7240 LINE MINIMIZER BRACKET: DX 7.19772e-06 2.28613e-05 DU -0.00728853 0.0119165 DUDX 2.07803 63.1995 257.353 PRESSURE: 2557 -4350.86 -44.4537 -104.23 -44.4537 -4424.03 14.3495 -104.23 14.3495 -3936.7 GPRESSURE: 2557 -4334.89 -41.9867 -102.005 -42.6519 -4407.76 11.3835 -101.84 13.7559 -3922.5 ENERGY: 2557 3192.2543 4032.6976 5601.0938 12.6437 -110464.0434 4738.2432 0.0000 0.0000 0.0000 -92887.1108 0.0000 -92887.1108 -92887.1108 0.0000 -4237.1973 -4221.7126 369451.9076 -4237.1973 -4221.7126 LINE MINIMIZER REDUCING GRADIENT FROM 7907.56 TO 7.90756 PRESSURE: 2558 -4361.92 -43.8117 -105.166 -43.8117 -4438.62 12.9608 -105.166 12.9608 -3949.64 GPRESSURE: 2558 -4334.3 -41.3932 -103.928 -42.0781 -4410.05 11.0448 -103.786 13.3556 -3925.05 ENERGY: 2558 3195.9875 4035.9811 5600.9820 12.6585 -110475.3285 4739.7859 0.0000 0.0000 0.0000 -92889.9336 0.0000 -92889.9336 -92889.9336 0.0000 -4250.0602 -4223.1331 369451.9076 -4250.0602 -4223.1331 PRESSURE: 2559 -4373.69 -43.2046 -106.026 -43.2046 -4453.9 11.6063 -106.026 11.6063 -3963.35 GPRESSURE: 2559 -4333.84 -40.8535 -105.744 -41.5518 -4412.45 10.736 -105.618 12.9833 -3927.76 ENERGY: 2559 3200.9789 4039.7031 5600.8865 12.6895 -110486.6951 4741.4243 0.0000 0.0000 0.0000 -92891.0127 0.0000 -92891.0127 -92891.0127 0.0000 -4263.6464 -4224.6844 369451.9076 -4263.6464 -4224.6844 PRESSURE: 2560 -4399.14 -41.8665 -107.827 -41.8665 -4486.58 8.71088 -107.827 8.71088 -3992.91 GPRESSURE: 2560 -4333.13 -39.7109 -109.382 -40.4212 -4417.66 9.92776 -109.27 12.0275 -3933.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 3214.7424 4048.4617 5600.7454 12.8007 -110509.5669 4744.9949 0.0000 0.0000 0.0000 -92887.8218 0.0000 -92887.8218 -92887.8218 0.0000 -4292.8744 -4228.0703 369451.9076 -4292.8744 -4228.0703 LINE MINIMIZER BRACKET: DX 0.000479744 0.000959488 DU -1.07909 3.19086 DUDX -4147.43 -380.894 7176.72 PRESSURE: 2561 -4376.09 -43.0789 -106.226 -43.0789 -4457.05 11.3165 -106.226 11.3165 -3966.18 GPRESSURE: 2561 -4333.73 -40.7449 -106.133 -41.4429 -4412.96 10.6544 -106.009 12.8872 -3928.31 ENERGY: 2561 3202.1283 4040.5001 5600.8694 12.6977 -110488.9687 4741.7636 0.0000 0.0000 0.0000 -92891.0096 0.0000 -92891.0096 -92891.0096 0.0000 -4266.4405 -4225.0014 369451.9076 -4266.4405 -4225.0014 LINE MINIMIZER BRACKET: DX 0.000479744 9.59488e-05 DU -1.07909 0.00309365 DUDX -4147.43 -380.894 373.378 PRESSURE: 2562 -4374.79 -43.1407 -106.12 -43.1407 -4455.35 11.4701 -106.12 11.4701 -3964.65 GPRESSURE: 2562 -4333.79 -40.797 -105.926 -41.4949 -4412.7 10.6962 -105.801 12.9365 -3928.01 ENERGY: 2562 3201.5025 4040.0683 5600.8786 12.6932 -110487.7429 4741.5802 0.0000 0.0000 0.0000 -92891.0200 0.0000 -92891.0200 -92891.0200 0.0000 -4264.9310 -4224.8301 369451.9076 -4264.9310 -4224.8301 LINE MINIMIZER BRACKET: DX 4.42303e-05 5.17185e-05 DU -0.00736899 0.0104626 DUDX -380.894 -33.2072 373.378 PRESSURE: 2563 -4374.91 -43.1399 -106.129 -43.1399 -4455.51 11.455 -106.129 11.455 -3964.8 GPRESSURE: 2563 -4333.78 -40.7974 -105.945 -41.495 -4412.71 10.692 -105.821 12.9318 -3928.03 ENERGY: 2563 3201.5644 4040.1113 5600.8777 12.6937 -110487.8584 4741.5985 0.0000 0.0000 0.0000 -92891.0128 0.0000 -92891.0128 -92891.0128 0.0000 -4265.0742 -4224.8398 369451.9076 -4265.0742 -4224.8398 LINE MINIMIZER BRACKET: DX 4.42303e-05 5.17185e-06 DU -0.00736899 0.00719035 DUDX -380.894 -33.2072 7.44699 LINE MINIMIZER REDUCING GRADIENT FROM 7164.53 TO 7.16453 PRESSURE: 2564 -4360.96 -45.667 -106.357 -45.667 -4440.52 11.4528 -106.357 11.4528 -3953.33 GPRESSURE: 2564 -4331.26 -43.4719 -104.832 -44.7559 -4409.67 11.418 -104.516 13.4238 -3928.03 ENERGY: 2564 3197.5869 4043.0546 5600.7698 12.7294 -110490.5076 4742.5099 0.0000 0.0000 0.0000 -92893.8570 0.0000 -92893.8570 -92893.8570 0.0000 -4251.6023 -4222.9882 369451.9076 -4251.6023 -4222.9882 PRESSURE: 2565 -4347.6 -48.2307 -106.541 -48.2307 -4426.15 11.493 -106.541 11.493 -3942.44 GPRESSURE: 2565 -4328.84 -46.1926 -103.636 -48.0556 -4406.72 12.1974 -103.127 13.96 -3928.08 ENERGY: 2565 3194.5405 4046.3470 5600.6728 12.7754 -110493.2044 4743.4945 0.0000 0.0000 0.0000 -92895.3742 0.0000 -92895.3742 -92895.3742 0.0000 -4238.7322 -4221.2118 369451.9076 -4238.7322 -4221.2118 PRESSURE: 2566 -4322.39 -53.3948 -107.073 -53.3948 -4399.04 11.4893 -107.073 11.4893 -3922.2 GPRESSURE: 2566 -4323.96 -51.6792 -101.306 -54.6857 -4400.88 13.6797 -100.414 14.9543 -3928.06 ENERGY: 2566 3191.2380 4053.9791 5600.5115 12.8986 -110498.4992 4745.6871 0.0000 0.0000 0.0000 -92894.1849 0.0000 -92894.1849 -92894.1849 0.0000 -4214.5428 -4217.6331 369451.9076 -4214.5428 -4217.6331 LINE MINIMIZER BRACKET: DX 0.000489109 0.000978217 DU -1.51719 1.18933 DUDX -4383.16 -1600.92 3968.37 PRESSURE: 2567 -4340.21 -49.7135 -106.692 -49.7135 -4418.29 11.5067 -106.692 11.5067 -3936.43 GPRESSURE: 2567 -4327.42 -47.7634 -102.991 -49.9575 -4405.12 12.6308 -102.37 14.2532 -3928.03 ENERGY: 2567 3193.2237 4048.3739 5600.6225 12.8062 -110494.7172 4744.0871 0.0000 0.0000 0.0000 -92895.6038 0.0000 -92895.6038 -92895.6038 0.0000 -4231.6422 -4220.1917 369451.9076 -4231.6422 -4220.1917 LINE MINIMIZER BRACKET: DX 0.00027799 0.000700227 DU -0.22957 1.4189 DUDX -1600.92 -19.177 3968.37 PRESSURE: 2568 -4338.37 -50.0765 -106.733 -50.0765 -4416.31 11.5158 -106.733 11.5158 -3934.96 GPRESSURE: 2568 -4327.07 -48.15 -102.828 -50.4253 -4404.68 12.7457 -102.18 14.3348 -3928.04 ENERGY: 2568 3192.9394 4048.9022 5600.6104 12.8145 -110495.0938 4744.2402 0.0000 0.0000 0.0000 -92895.5871 0.0000 -92895.5871 -92895.5871 0.0000 -4229.8797 -4219.9317 369451.9076 -4229.8797 -4219.9317 LINE MINIMIZER BRACKET: DX 0.00027799 7.00227e-05 DU -0.22957 0.0166804 DUDX -1600.92 -19.177 379.376 PRESSURE: 2569 -4340.02 -49.7508 -106.691 -49.7508 -4418.09 11.5178 -106.691 11.5178 -3936.28 GPRESSURE: 2569 -4327.39 -47.8034 -102.969 -50.0048 -4405.07 12.6526 -102.346 14.2714 -3928.03 ENERGY: 2569 3193.1945 4048.4264 5600.6213 12.8070 -110494.7541 4744.1023 0.0000 0.0000 0.0000 -92895.6027 0.0000 -92895.6027 -92895.6027 0.0000 -4231.4646 -4220.1650 369451.9076 -4231.4646 -4220.1650 LINE MINIMIZER BRACKET: DX 0.00027799 7.00227e-06 DU -0.22957 0.0011088 DUDX -1600.92 -19.177 20.695 PRESSURE: 2570 -4340.19 -49.7183 -106.694 -49.7183 -4418.27 11.5101 -106.694 11.5101 -3936.41 GPRESSURE: 2570 -4327.42 -47.7685 -102.991 -49.9633 -4405.11 12.6352 -102.37 14.2574 -3928.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 3193.2208 4048.3791 5600.6224 12.8063 -110494.7181 4744.0886 0.0000 0.0000 0.0000 -92895.6009 0.0000 -92895.6009 -92895.6009 0.0000 -4231.6215 -4220.1861 369451.9076 -4231.6215 -4220.1861 LINE MINIMIZER BRACKET: DX 0.00027799 7.00227e-07 DU -0.22957 0.00287315 DUDX -1600.92 -19.177 -15.1652 PRESSURE: 2571 -4340.21 -49.7135 -106.692 -49.7135 -4418.29 11.5067 -106.692 11.5067 -3936.43 GPRESSURE: 2571 -4327.42 -47.7634 -102.991 -49.9575 -4405.12 12.6308 -102.37 14.2532 -3928.03 ENERGY: 2571 3193.2237 4048.3739 5600.6225 12.8062 -110494.7172 4744.0871 0.0000 0.0000 0.0000 -92895.6038 0.0000 -92895.6038 -92895.6038 0.0000 -4231.6422 -4220.1917 369451.9076 -4231.6422 -4220.1917 LINE MINIMIZER REDUCING GRADIENT FROM 6989.99 TO 6.98999 PRESSURE: 2572 -4320.99 -46.3751 -104.731 -46.3751 -4396.03 9.24624 -104.731 9.24624 -3914.63 GPRESSURE: 2572 -4326.47 -43.8891 -101.378 -46.7558 -4403.95 11.0443 -101.077 12.5236 -3924.78 ENERGY: 2572 3186.7206 4050.5042 5600.5062 12.8358 -110493.8036 4744.9779 0.0000 0.0000 0.0000 -92898.2589 0.0000 -92898.2589 -92898.2589 0.0000 -4210.5520 -4218.3998 369451.9076 -4210.5520 -4218.3998 PRESSURE: 2573 -4302.24 -43.0708 -102.719 -43.0708 -4374.39 7.04948 -102.719 7.04948 -3893.41 GPRESSURE: 2573 -4325.51 -40.0565 -99.7001 -43.5958 -4402.9 9.53138 -99.7093 10.8633 -3921.6 ENERGY: 2573 3181.2387 4052.9521 5600.4032 12.8796 -110492.8991 4745.9329 0.0000 0.0000 0.0000 -92899.4927 0.0000 -92899.4927 -92899.4927 0.0000 -4190.0108 -4216.6689 369451.9076 -4190.0108 -4216.6689 PRESSURE: 2574 -4266.24 -36.4755 -98.6882 -36.4755 -4332.69 2.41675 -98.6882 2.41675 -3852.63 GPRESSURE: 2574 -4323.69 -32.4473 -96.2907 -37.3246 -4400.94 6.30188 -96.9139 7.32381 -3915.36 ENERGY: 2574 3173.3398 4058.8004 5600.2367 13.0094 -110491.0657 4748.0384 0.0000 0.0000 0.0000 -92897.6410 0.0000 -92897.6410 -92897.6410 0.0000 -4150.5211 -4213.3313 369451.9076 -4150.5211 -4213.3313 LINE MINIMIZER BRACKET: DX 0.000479491 0.000958983 DU -1.23375 1.85166 DUDX -4033.4 -1074.81 4851.81 PRESSURE: 2575 -4295.63 -41.9184 -101.986 -41.9184 -4366.78 6.23862 -101.986 6.23862 -3885.97 GPRESSURE: 2575 -4325.15 -38.7189 -99.0815 -42.4987 -4402.53 8.96756 -99.2035 10.2466 -3920.48 ENERGY: 2575 3179.5263 4053.9046 5600.3696 12.8987 -110492.5709 4746.2901 0.0000 0.0000 0.0000 -92899.5818 0.0000 -92899.5818 -92899.5818 0.0000 -4182.7915 -4216.0572 369451.9076 -4182.7915 -4216.0572 LINE MINIMIZER BRACKET: DX 0.000171463 0.00078752 DU -0.0890678 1.94073 DUDX -1074.81 -16.0338 4851.81 PRESSURE: 2576 -4292.64 -41.3777 -101.649 -41.3777 -4363.28 5.84144 -101.649 5.84144 -3882.57 GPRESSURE: 2576 -4325.02 -38.094 -98.7967 -41.9835 -4402.35 8.68401 -98.9698 9.93785 -3919.97 ENERGY: 2576 3178.7835 4054.3556 5600.3547 12.9080 -110492.4214 4746.4570 0.0000 0.0000 0.0000 -92899.5625 0.0000 -92899.5625 -92899.5625 0.0000 -4179.5000 -4215.7800 369451.9076 -4179.5000 -4215.7800 LINE MINIMIZER BRACKET: DX 0.000171463 7.8752e-05 DU -0.0890678 0.019208 DUDX -1074.81 -16.0338 470.342 PRESSURE: 2577 -4295.33 -41.869 -101.955 -41.869 -4366.42 6.20378 -101.955 6.20378 -3885.63 GPRESSURE: 2577 -4325.13 -38.661 -99.0558 -42.4512 -4402.51 8.94308 -99.1827 10.221 -3920.43 ENERGY: 2577 3179.4507 4053.9493 5600.3680 12.8996 -110492.5525 4746.3067 0.0000 0.0000 0.0000 -92899.5782 0.0000 -92899.5782 -92899.5782 0.0000 -4182.4581 -4216.0261 369451.9076 -4182.4581 -4216.0261 LINE MINIMIZER BRACKET: DX 0.000171463 7.8752e-06 DU -0.0890678 0.00359503 DUDX -1074.81 -16.0338 32.6195 PRESSURE: 2578 -4295.6 -41.9142 -101.981 -41.9142 -4366.74 6.23292 -101.981 6.23292 -3885.93 GPRESSURE: 2578 -4325.15 -38.7139 -99.0771 -42.4947 -4402.53 8.96307 -99.1996 10.2418 -3920.48 ENERGY: 2578 3179.5187 4053.9090 5600.3694 12.8988 -110492.5680 4746.2918 0.0000 0.0000 0.0000 -92899.5803 0.0000 -92899.5803 -92899.5803 0.0000 -4182.7569 -4216.0529 369451.9076 -4182.7569 -4216.0529 LINE MINIMIZER BRACKET: DX 0.000171463 7.8752e-07 DU -0.0890678 0.00145266 DUDX -1074.81 -16.0338 -11.1695 PRESSURE: 2579 -4295.63 -41.9184 -101.986 -41.9184 -4366.78 6.23862 -101.986 6.23862 -3885.97 GPRESSURE: 2579 -4325.15 -38.7189 -99.0815 -42.4987 -4402.53 8.96756 -99.2035 10.2466 -3920.48 ENERGY: 2579 3179.5263 4053.9046 5600.3696 12.8987 -110492.5709 4746.2901 0.0000 0.0000 0.0000 -92899.5818 0.0000 -92899.5818 -92899.5818 0.0000 -4182.7915 -4216.0573 369451.9076 -4182.7915 -4216.0573 LINE MINIMIZER REDUCING GRADIENT FROM 7609.09 TO 7.60909 PRESSURE: 2580 -4293.98 -42.9421 -101.53 -42.9421 -4363.9 4.74139 -101.53 4.74139 -3886.88 GPRESSURE: 2580 -4324.17 -39.2193 -99.8523 -43.3326 -4402.58 7.99009 -99.9765 8.87696 -3919.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 3178.8761 4056.0895 5600.2795 12.9497 -110498.0858 4747.6718 0.0000 0.0000 0.0000 -92902.2192 0.0000 -92902.2192 -92902.2192 0.0000 -4181.5847 -4215.5505 369451.9076 -4181.5847 -4215.5505 PRESSURE: 2581 -4292.95 -43.9432 -101.066 -43.9432 -4361.55 3.28184 -101.066 3.28184 -3888.46 GPRESSURE: 2581 -4323.28 -39.7151 -100.616 -44.1553 -4402.65 7.05583 -100.735 7.5535 -3919.47 ENERGY: 2581 3179.3028 4058.6113 5600.2006 13.0101 -110503.6259 4749.1164 0.0000 0.0000 0.0000 -92903.3847 0.0000 -92903.3847 -92903.3847 0.0000 -4180.9857 -4215.1340 369451.9076 -4180.9857 -4215.1340 PRESSURE: 2582 -4292.54 -45.8745 -100.111 -45.8745 -4358.72 0.323017 -100.111 0.323017 -3893.39 GPRESSURE: 2582 -4321.64 -40.6892 -102.091 -45.7747 -4403.1 5.16443 -102.201 4.86631 -3918.77 ENERGY: 2582 3183.3939 4064.6649 5600.0766 13.1592 -110514.7225 4752.1965 0.0000 0.0000 0.0000 -92901.2313 0.0000 -92901.2313 -92901.2313 0.0000 -4181.5503 -4214.5040 369451.9076 -4181.5503 -4214.5040 LINE MINIMIZER BRACKET: DX 0.000447634 0.000895268 DU -1.16543 2.15334 DUDX -4294.34 -974.271 5685.88 PRESSURE: 2583 -4292.75 -44.2207 -100.94 -44.2207 -4360.99 2.85599 -100.94 2.85599 -3888.97 GPRESSURE: 2583 -4323.03 -39.8489 -100.841 -44.385 -4402.68 6.78221 -100.961 7.16508 -3919.3 ENERGY: 2583 3179.6260 4059.4008 5600.1800 13.0293 -110505.2033 4749.5445 0.0000 0.0000 0.0000 -92903.4226 0.0000 -92903.4226 -92903.4226 0.0000 -4180.9005 -4215.0054 369451.9076 -4180.9005 -4215.0054 LINE MINIMIZER BRACKET: DX 0.000129047 0.000766221 DU -0.0379747 2.19131 DUDX -974.271 -16.0583 5685.88 PRESSURE: 2584 -4292.67 -44.3981 -100.845 -44.3981 -4360.69 2.59605 -100.845 2.59605 -3889.32 GPRESSURE: 2584 -4322.91 -39.9416 -100.954 -44.5344 -4402.72 6.61189 -101.074 6.92661 -3919.22 ENERGY: 2584 3179.8604 4059.8828 5600.1682 13.0411 -110506.1584 4749.8013 0.0000 0.0000 0.0000 -92903.4047 0.0000 -92903.4047 -92903.4047 0.0000 -4180.8921 -4214.9499 369451.9076 -4180.8921 -4214.9499 LINE MINIMIZER BRACKET: DX 0.000129047 7.66221e-05 DU -0.0379747 0.0179835 DUDX -974.271 -16.0583 553.101 PRESSURE: 2585 -4292.75 -44.2434 -100.932 -44.2434 -4360.96 2.82785 -100.932 2.82785 -3889.01 GPRESSURE: 2585 -4323.03 -39.8627 -100.854 -44.4051 -4402.69 6.76277 -100.974 7.13886 -3919.3 ENERGY: 2585 3179.6480 4059.4486 5600.1788 13.0305 -110505.3058 4749.5701 0.0000 0.0000 0.0000 -92903.4298 0.0000 -92903.4298 -92903.4298 0.0000 -4180.9062 -4215.0072 369451.9076 -4180.9062 -4215.0072 LINE MINIMIZER BRACKET: DX 7.66221e-06 6.89599e-05 DU -0.00712226 0.0251058 DUDX -16.0583 40.8453 553.101 PRESSURE: 2586 -4292.75 -44.2401 -100.933 -44.2401 -4360.97 2.82926 -100.933 2.82926 -3889 GPRESSURE: 2586 -4323.03 -39.8604 -100.854 -44.4021 -4402.69 6.76323 -100.974 7.14021 -3919.3 ENERGY: 2586 3179.6458 4059.4438 5600.1789 13.0304 -110505.2955 4749.5676 0.0000 0.0000 0.0000 -92903.4291 0.0000 -92903.4291 -92903.4291 0.0000 -4180.9056 -4215.0070 369451.9076 -4180.9056 -4215.0070 LINE MINIMIZER BRACKET: DX 7.66221e-07 6.89599e-05 DU -0.000703305 0.0251058 DUDX 35.1569 40.8453 553.101 PRESSURE: 2587 -4292.75 -44.2434 -100.932 -44.2434 -4360.96 2.82785 -100.932 2.82785 -3889.01 GPRESSURE: 2587 -4323.03 -39.8627 -100.854 -44.4051 -4402.69 6.76276 -100.974 7.13885 -3919.3 ENERGY: 2587 3179.6480 4059.4486 5600.1788 13.0305 -110505.3058 4749.5701 0.0000 0.0000 0.0000 -92903.4298 0.0000 -92903.4298 -92903.4298 0.0000 -4180.9062 -4215.0072 369451.9076 -4180.9062 -4215.0072 LINE MINIMIZER REDUCING GRADIENT FROM 7645.61 TO 7.64561 PRESSURE: 2588 -4303.77 -43.5437 -100.832 -43.5437 -4372.95 3.77472 -100.832 3.77472 -3899.18 GPRESSURE: 2588 -4321.44 -38.8823 -100.401 -43.5912 -4400.7 8.75106 -99.9393 8.80904 -3915.34 ENERGY: 2588 3183.7872 4060.2107 5600.1475 12.9661 -110514.1378 4750.8270 0.0000 0.0000 0.0000 -92906.1992 0.0000 -92906.1992 -92906.1992 0.0000 -4191.9678 -4212.4934 369451.9076 -4191.9678 -4212.4934 PRESSURE: 2589 -4315.31 -42.8704 -100.801 -42.8704 -4385.48 4.75756 -100.801 4.75756 -3909.9 GPRESSURE: 2589 -4319.84 -37.9394 -100.006 -42.8093 -4398.71 10.7804 -98.9597 10.5203 -3911.4 ENERGY: 2589 3188.6550 4061.2724 5600.1265 12.9088 -110522.9541 4752.1442 0.0000 0.0000 0.0000 -92907.8472 0.0000 -92907.8472 -92907.8472 0.0000 -4203.5621 -4209.9861 369451.9076 -4203.5621 -4209.9861 PRESSURE: 2590 -4340.22 -41.6072 -100.678 -41.6072 -4412.14 6.59241 -100.678 6.59241 -3933.2 GPRESSURE: 2590 -4316.91 -36.1689 -99.1075 -41.3442 -4394.79 14.7304 -96.8946 13.8204 -3903.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 3200.5812 4064.2949 5600.1151 12.8153 -110540.7049 4754.9623 0.0000 0.0000 0.0000 -92907.9360 0.0000 -92907.9360 -92907.9360 0.0000 -4228.5224 -4205.1642 369451.9076 -4228.5224 -4205.1642 PRESSURE: 2591 -4396.81 -39.0454 -100.587 -39.0454 -4472.07 10.1142 -100.587 10.1142 -3986.53 GPRESSURE: 2591 -4311.54 -32.7099 -97.2786 -38.4523 -4387.25 22.5742 -92.7142 20.3045 -3888.85 ENERGY: 2591 3233.2503 4073.9397 5600.2158 12.7132 -110576.3061 4761.3546 0.0000 0.0000 0.0000 -92894.8326 0.0000 -92894.8326 -92894.8326 0.0000 -4285.1366 -4195.8769 369451.9076 -4285.1366 -4195.8769 LINE MINIMIZER BRACKET: DX 0.0008732 0.0017464 DU -0.0888198 13.1034 DUDX -2630.41 2408.11 12585.4 PRESSURE: 2592 -4327.96 -42.2002 -100.724 -42.2002 -4399.06 5.71815 -100.724 5.71815 -3921.73 GPRESSURE: 2592 -4318.27 -36.9987 -99.5325 -42.0352 -4396.64 12.8381 -97.8803 12.2434 -3907.42 ENERGY: 2592 3194.4948 4062.6953 5600.1154 12.8566 -110532.1678 4753.5795 0.0000 0.0000 0.0000 -92908.4261 0.0000 -92908.4261 -92908.4261 0.0000 -4216.2514 -4207.4436 369451.9076 -4216.2514 -4207.4436 LINE MINIMIZER BRACKET: DX 0.000454295 0.000418906 DU -0.5789 0.490081 DUDX -2630.41 -12.1734 2408.11 PRESSURE: 2593 -4329.19 -42.1487 -100.72 -42.1487 -4400.36 5.79125 -100.72 5.79125 -3922.86 GPRESSURE: 2593 -4318.16 -36.9226 -99.4902 -41.9759 -4396.47 13.012 -97.7842 12.3859 -3907.06 ENERGY: 2593 3195.0731 4062.8428 5600.1150 12.8522 -110533.0360 4753.7153 0.0000 0.0000 0.0000 -92908.4377 0.0000 -92908.4377 -92908.4377 0.0000 -4217.4710 -4207.2304 369451.9076 -4217.4710 -4207.2304 LINE MINIMIZER BRACKET: DX 4.18906e-05 0.000377015 DU -0.0115762 0.501657 DUDX -12.1734 229.577 2408.11 PRESSURE: 2594 -4328.91 -42.1575 -100.723 -42.1575 -4400.07 5.77372 -100.723 5.77372 -3922.61 GPRESSURE: 2594 -4318.19 -36.9366 -99.5015 -41.9859 -4396.52 12.9718 -97.8073 12.3531 -3907.14 ENERGY: 2594 3194.9413 4062.8091 5600.1151 12.8532 -110532.8413 4753.6844 0.0000 0.0000 0.0000 -92908.4382 0.0000 -92908.4382 -92908.4382 0.0000 -4217.1962 -4207.2812 369451.9076 -4217.1962 -4207.2812 LINE MINIMIZER BRACKET: DX 3.2386e-05 9.50456e-06 DU -0.0121268 0.000550605 DUDX -12.1734 174.718 229.577 PRESSURE: 2595 -4328.77 -42.1647 -100.723 -42.1647 -4399.91 5.76033 -100.723 5.76033 -3922.47 GPRESSURE: 2595 -4318.2 -36.9467 -99.5064 -41.9944 -4396.54 12.9458 -97.8191 12.3312 -3907.19 ENERGY: 2595 3194.8700 4062.7909 5600.1151 12.8538 -110532.7372 4753.6677 0.0000 0.0000 0.0000 -92908.4398 0.0000 -92908.4398 -92908.4398 0.0000 -4217.0489 -4207.3102 369451.9076 -4217.0489 -4207.3102 LINE MINIMIZER BRACKET: DX 2.72342e-05 5.15185e-06 DU -0.0136573 0.00153051 DUDX -12.1734 144.985 174.718 PRESSURE: 2596 -4328.68 -42.1692 -100.721 -42.1692 -4399.81 5.75376 -100.721 5.75376 -3922.39 GPRESSURE: 2596 -4318.21 -36.9532 -99.5076 -41.9994 -4396.55 12.932 -97.8242 12.3191 -3907.21 ENERGY: 2596 3194.8278 4062.7801 5600.1152 12.8541 -110532.6711 4753.6578 0.0000 0.0000 0.0000 -92908.4362 0.0000 -92908.4362 -92908.4362 0.0000 -4216.9570 -4207.3228 369451.9076 -4216.9570 -4207.3228 LINE MINIMIZER BRACKET: DX 3.05397e-06 5.15185e-06 DU -0.00358464 0.00153051 DUDX 127.354 144.985 174.718 PRESSURE: 2597 -4328.77 -42.1647 -100.723 -42.1647 -4399.91 5.76033 -100.723 5.76033 -3922.47 GPRESSURE: 2597 -4318.2 -36.9467 -99.5064 -41.9944 -4396.54 12.9458 -97.8191 12.3312 -3907.19 ENERGY: 2597 3194.8700 4062.7909 5600.1151 12.8538 -110532.7372 4753.6677 0.0000 0.0000 0.0000 -92908.4398 0.0000 -92908.4398 -92908.4398 0.0000 -4217.0489 -4207.3102 369451.9076 -4217.0489 -4207.3102 LINE MINIMIZER REDUCING GRADIENT FROM 7770.48 TO 7.77048 PRESSURE: 2598 -4321.07 -39.8821 -97.902 -39.8821 -4400.04 5.8962 -97.902 5.8962 -3914.84 GPRESSURE: 2598 -4319.82 -38.3906 -97.1409 -43.1652 -4402.52 9.79098 -95.7288 8.86996 -3910.01 ENERGY: 2598 3192.3200 4056.6239 5600.0535 12.7258 -110530.4808 4756.2376 0.0000 0.0000 0.0000 -92912.5200 0.0000 -92912.5200 -92912.5200 0.0000 -4211.9819 -4210.7806 369451.9076 -4211.9819 -4210.7806 PRESSURE: 2599 -4315.76 -37.6321 -95.0987 -37.6321 -4402.55 5.8643 -95.0987 5.8643 -3909.65 GPRESSURE: 2599 -4321.72 -39.9074 -94.7275 -44.392 -4408.78 6.50372 -93.6031 5.26412 -3913.17 ENERGY: 2599 3192.9666 4051.6982 5600.0438 12.6524 -110528.3821 4759.0468 0.0000 0.0000 0.0000 -92911.9743 0.0000 -92911.9743 -92911.9743 0.0000 -4209.3225 -4214.5574 369451.9076 -4209.3225 -4214.5574 LINE MINIMIZER BRACKET: DX 0.000843049 0.000843049 DU -4.08023 0.545758 DUDX -7770.48 -2147.42 3485.64 PRESSURE: 2600 -4318.73 -39.0089 -96.8391 -39.0089 -4400.65 5.91225 -96.8391 5.91225 -3912.53 GPRESSURE: 2600 -4320.49 -38.9592 -96.2343 -43.6275 -4404.82 8.55042 -94.9334 7.51273 -3911.15 TIMING: 2600 CPU: 29.3636, 0.010986/step Wall: 29.3636, 0.010986/step, 0.00427233 hours remaining, 3809.773438 MB of memory 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 3192.1901 4054.5849 5600.0437 12.6911 -110529.6182 4757.2882 0.0000 0.0000 0.0000 -92912.8203 0.0000 -92912.8203 -92912.8203 0.0000 -4210.6361 -4212.1568 369451.9076 -4210.6361 -4212.1568 LINE MINIMIZER BRACKET: DX 0.000323886 0.000519163 DU -0.300244 0.846002 DUDX -2147.42 15.0958 3485.64 PRESSURE: 2601 -4318.97 -39.0924 -96.9538 -39.0924 -4400.57 5.90563 -96.9538 5.90563 -3912.73 GPRESSURE: 2601 -4320.44 -38.8988 -96.3331 -43.5758 -4404.59 8.67021 -95.0211 7.64398 -3911.02 ENERGY: 2601 3192.1819 4054.7805 5600.0443 12.6942 -110529.7053 4757.1816 0.0000 0.0000 0.0000 -92912.8228 0.0000 -92912.8228 -92912.8228 0.0000 -4210.7566 -4212.0186 369451.9076 -4210.7566 -4212.0186 LINE MINIMIZER BRACKET: DX 0.000291497 3.23886e-05 DU -0.302771 0.00252652 DUDX -2147.42 -201.213 15.0958 PRESSURE: 2602 -4318.87 -39.0606 -96.9159 -39.0606 -4400.61 5.90511 -96.9159 5.90511 -3912.65 GPRESSURE: 2602 -4320.45 -38.9188 -96.3013 -43.5926 -4404.69 8.62414 -94.9924 7.59431 -3911.07 ENERGY: 2602 3192.1843 4054.7098 5600.0441 12.6931 -110529.6728 4757.2200 0.0000 0.0000 0.0000 -92912.8215 0.0000 -92912.8215 -92912.8215 0.0000 -4210.7116 -4212.0674 369451.9076 -4210.7116 -4212.0674 LINE MINIMIZER BRACKET: DX 0.000291497 1.167e-05 DU -0.302771 0.00126 DUDX -2147.42 -201.213 -123.301 PRESSURE: 2603 -4318.97 -39.0924 -96.9538 -39.0924 -4400.57 5.90564 -96.9538 5.90564 -3912.73 GPRESSURE: 2603 -4320.44 -38.8988 -96.3331 -43.5758 -4404.59 8.67022 -95.0211 7.64398 -3911.02 ENERGY: 2603 3192.1819 4054.7805 5600.0443 12.6942 -110529.7053 4757.1816 0.0000 0.0000 0.0000 -92912.8228 0.0000 -92912.8228 -92912.8228 0.0000 -4210.7566 -4212.0186 369451.9076 -4210.7566 -4212.0186 LINE MINIMIZER REDUCING GRADIENT FROM 7626.28 TO 7.62628 PRESSURE: 2604 -4306.12 -39.6089 -95.0343 -39.6089 -4391.35 5.47937 -95.0343 5.47937 -3906.34 GPRESSURE: 2604 -4316.77 -39.2025 -95.0993 -43.7244 -4401.47 7.66329 -94.4156 6.89335 -3912.9 ENERGY: 2604 3188.2976 4050.0031 5599.9497 12.6729 -110524.5975 4758.2127 0.0000 0.0000 0.0000 -92915.4615 0.0000 -92915.4615 -92915.4615 0.0000 -4201.2692 -4210.3808 369451.9076 -4201.2692 -4210.3808 PRESSURE: 2605 -4293.9 -40.0842 -93.115 -40.0842 -4382.67 5.01054 -93.115 5.01054 -3900.38 GPRESSURE: 2605 -4313.22 -39.4734 -93.8433 -43.8339 -4398.4 6.6242 -93.7946 6.11101 -3914.74 ENERGY: 2605 3185.3134 4045.5790 5599.8644 12.6584 -110519.4894 4759.2982 0.0000 0.0000 0.0000 -92916.7760 0.0000 -92916.7760 -92916.7760 0.0000 -4192.3159 -4208.7869 369451.9076 -4192.3159 -4208.7869 PRESSURE: 2606 -4271.01 -41.2209 -89.3465 -41.2209 -4366.78 3.93442 -89.3465 3.93442 -3890.17 GPRESSURE: 2606 -4306.22 -40.2282 -91.3657 -44.2552 -4392.22 4.43955 -92.5621 4.43424 -3918.66 ENERGY: 2606 3182.0442 4037.7944 5599.7220 12.6503 -110509.2498 4761.6351 0.0000 0.0000 0.0000 -92915.4038 0.0000 -92915.4038 -92915.4038 0.0000 -4175.9872 -4205.7006 369451.9076 -4175.9872 -4205.7006 LINE MINIMIZER BRACKET: DX 0.000425567 0.000851134 DU -1.31449 1.37224 DUDX -4542.58 -1455.36 4734.2 PRESSURE: 2607 -4288.24 -40.3202 -92.2346 -40.3202 -4378.71 4.74716 -92.2346 4.74716 -3897.79 GPRESSURE: 2607 -4311.52 -39.6157 -93.2745 -43.8977 -4396.92 6.09674 -93.522 5.70093 -3915.68 ENERGY: 2607 3184.2123 4043.6039 5599.8272 12.6540 -110517.0591 4759.8324 0.0000 0.0000 0.0000 -92916.9294 0.0000 -92916.9294 -92916.9294 0.0000 -4188.2478 -4208.0389 369451.9076 -4188.2478 -4208.0389 LINE MINIMIZER BRACKET: DX 0.000201901 0.000649233 DU -0.153324 1.52557 DUDX -1455.36 11.0105 4734.2 PRESSURE: 2608 -4288.81 -40.2968 -92.326 -40.2968 -4379.11 4.76876 -92.326 4.76876 -3898.05 GPRESSURE: 2608 -4311.69 -39.6014 -93.3347 -43.8924 -4397.09 6.14461 -93.5545 5.73665 -3915.59 ENERGY: 2608 3184.3133 4043.7978 5599.8308 12.6544 -110517.3102 4759.7784 0.0000 0.0000 0.0000 -92916.9356 0.0000 -92916.9356 -92916.9356 0.0000 -4188.6577 -4208.1222 369451.9076 -4188.6577 -4208.1222 LINE MINIMIZER BRACKET: DX 0.000181711 2.01901e-05 DU -0.159532 0.00620758 DUDX -1455.36 -135.63 11.0105 PRESSURE: 2609 -4288.73 -40.2995 -92.3117 -40.2995 -4379.06 4.76747 -92.3117 4.76747 -3898.01 GPRESSURE: 2609 -4311.67 -39.6023 -93.3254 -43.8924 -4397.07 6.13959 -93.5494 5.73314 -3915.6 ENERGY: 2609 3184.2977 4043.7681 5599.8303 12.6543 -110517.2750 4759.7866 0.0000 0.0000 0.0000 -92916.9380 0.0000 -92916.9380 -92916.9380 0.0000 -4188.5982 -4208.1129 369451.9076 -4188.5982 -4208.1129 LINE MINIMIZER BRACKET: DX 3.09011e-06 1.71e-05 DU -0.00245606 0.00866363 DUDX -135.63 -113.19 11.0105 PRESSURE: 2610 -4288.68 -40.3059 -92.3059 -40.3059 -4379.02 4.76703 -92.3059 4.76703 -3897.99 GPRESSURE: 2610 -4311.65 -39.6079 -93.3222 -43.897 -4397.05 6.13691 -93.5485 5.73152 -3915.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 3184.2891 4043.7516 5599.8300 12.6543 -110517.2525 4759.7912 0.0000 0.0000 0.0000 -92916.9364 0.0000 -92916.9364 -92916.9364 0.0000 -4188.5622 -4208.1045 369451.9076 -4188.5622 -4208.1045 LINE MINIMIZER BRACKET: DX 3.09011e-06 1.71e-06 DU -0.00245606 0.00166572 DUDX -135.63 -113.19 -100.773 PRESSURE: 2611 -4288.73 -40.2995 -92.3117 -40.2995 -4379.06 4.76747 -92.3117 4.76747 -3898.01 GPRESSURE: 2611 -4311.67 -39.6024 -93.3254 -43.8924 -4397.07 6.13959 -93.5494 5.73314 -3915.6 ENERGY: 2611 3184.2977 4043.7681 5599.8303 12.6543 -110517.2750 4759.7866 0.0000 0.0000 0.0000 -92916.9380 0.0000 -92916.9380 -92916.9380 0.0000 -4188.5982 -4208.1129 369451.9076 -4188.5982 -4208.1129 LINE MINIMIZER REDUCING GRADIENT FROM 7234.55 TO 7.23455 PRESSURE: 2612 -4299.44 -41.9424 -92.3819 -41.9424 -4389.83 5.79748 -92.3819 5.79748 -3905.46 GPRESSURE: 2612 -4315.42 -41.0448 -94.1582 -45.1696 -4399.02 6.39078 -95.0213 6.51762 -3914.84 ENERGY: 2612 3186.3839 4041.1447 5599.7136 12.6252 -110520.1115 4760.8737 0.0000 0.0000 0.0000 -92919.3704 0.0000 -92919.3704 -92919.3704 0.0000 -4198.2454 -4209.7618 369451.9076 -4198.2454 -4209.7618 PRESSURE: 2613 -4310.74 -43.572 -92.489 -43.572 -4401.09 6.79038 -92.489 6.79038 -3913.53 GPRESSURE: 2613 -4319.3 -42.4859 -95.0132 -46.4459 -4400.98 6.61248 -96.5132 7.27444 -3914.27 ENERGY: 2613 3189.2789 4038.8633 5599.6065 12.6004 -110523.0040 4762.0086 0.0000 0.0000 0.0000 -92920.6463 0.0000 -92920.6463 -92920.6463 0.0000 -4208.4526 -4211.5158 369451.9076 -4208.4526 -4211.5158 PRESSURE: 2614 -4334.86 -46.8132 -92.761 -46.8132 -4425.37 8.73857 -92.761 8.73857 -3931.3 GPRESSURE: 2614 -4327.24 -45.4025 -96.7365 -49.025 -4405.25 7.03618 -99.5088 8.76305 -3913.42 ENERGY: 2614 3197.5020 4035.3237 5599.4208 12.5640 -110528.9244 4764.4246 0.0000 0.0000 0.0000 -92919.6892 0.0000 -92919.6892 -92919.6892 0.0000 -4230.5128 -4215.3047 369451.9076 -4230.5128 -4215.3047 LINE MINIMIZER BRACKET: DX 0.000423925 0.00084785 DU -1.27585 0.957086 DUDX -4406.44 -1573.64 4107.67 PRESSURE: 2615 -4317.56 -44.5132 -92.5275 -44.5132 -4407.96 7.34411 -92.5275 7.34411 -3918.52 GPRESSURE: 2615 -4321.6 -43.325 -95.4815 -47.1888 -4402.22 6.71889 -97.3516 7.69253 -3914.02 ENERGY: 2615 3191.3378 4037.6921 5599.5485 12.5880 -110524.7387 4762.6918 0.0000 0.0000 0.0000 -92920.8805 0.0000 -92920.8805 -92920.8805 0.0000 -4214.6801 -4212.6113 369451.9076 -4214.6801 -4212.6113 LINE MINIMIZER BRACKET: DX 0.00024685 0.000601 DU -0.234242 1.19133 DUDX -1573.64 77.9592 4107.67 PRESSURE: 2616 -4316.89 -44.4037 -92.5296 -44.4037 -4407.28 7.29266 -92.5296 7.29266 -3918.02 GPRESSURE: 2616 -4321.38 -43.2253 -95.4409 -47.099 -4402.11 6.71232 -97.2742 7.65397 -3914.04 ENERGY: 2616 3191.1196 4037.8040 5599.5541 12.5892 -110524.5757 4762.6227 0.0000 0.0000 0.0000 -92920.8861 0.0000 -92920.8861 -92920.8861 0.0000 -4214.0606 -4212.5117 369451.9076 -4214.0606 -4212.5117 LINE MINIMIZER BRACKET: DX 0.000222165 2.4685e-05 DU -0.239806 0.00556378 DUDX -1573.64 -87.2353 77.9592 PRESSURE: 2617 -4316.98 -44.4227 -92.5291 -44.4227 -4407.38 7.3033 -92.5291 7.3033 -3918.09 GPRESSURE: 2617 -4321.41 -43.2428 -95.4464 -47.1154 -4402.13 6.71685 -97.2846 7.66263 -3914.04 ENERGY: 2617 3191.1499 4037.7883 5599.5533 12.5890 -110524.6007 4762.6324 0.0000 0.0000 0.0000 -92920.8878 0.0000 -92920.8878 -92920.8878 0.0000 -4214.1492 -4212.5278 369451.9076 -4214.1492 -4212.5278 LINE MINIMIZER BRACKET: DX 3.44405e-06 2.12409e-05 DU -0.00167145 0.00723522 DUDX -87.2353 -64.1867 77.9592 PRESSURE: 2618 -4317.04 -44.4314 -92.5267 -44.4314 -4407.43 7.30654 -92.5267 7.30654 -3918.13 GPRESSURE: 2618 -4321.43 -43.2506 -95.4478 -47.1222 -4402.13 6.71646 -97.2889 7.66477 -3914.04 ENERGY: 2618 3191.1686 4037.7786 5599.5529 12.5889 -110524.6134 4762.6383 0.0000 0.0000 0.0000 -92920.8861 0.0000 -92920.8861 -92920.8861 0.0000 -4214.2011 -4212.5350 369451.9076 -4214.2011 -4212.5350 LINE MINIMIZER BRACKET: DX 3.44405e-06 2.12409e-06 DU -0.00167145 0.00166151 DUDX -87.2353 -64.1867 -50.0031 PRESSURE: 2619 -4316.98 -44.4227 -92.5291 -44.4227 -4407.38 7.3033 -92.5291 7.3033 -3918.09 GPRESSURE: 2619 -4321.41 -43.2428 -95.4464 -47.1154 -4402.13 6.71685 -97.2846 7.66263 -3914.04 ENERGY: 2619 3191.1499 4037.7883 5599.5533 12.5890 -110524.6007 4762.6324 0.0000 0.0000 0.0000 -92920.8878 0.0000 -92920.8878 -92920.8878 0.0000 -4214.1492 -4212.5278 369451.9076 -4214.1492 -4212.5278 LINE MINIMIZER REDUCING GRADIENT FROM 6766.27 TO 6.76627 PRESSURE: 2620 -4332 -41.4933 -92.3761 -41.4933 -4422.67 7.6677 -92.3761 7.6677 -3930.72 GPRESSURE: 2620 -4321.4 -40.3286 -94.3695 -43.8273 -4402.19 5.5724 -96.4958 6.4344 -3913.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 3195.9401 4037.4873 5599.4683 12.6243 -110532.4017 4763.5955 0.0000 0.0000 0.0000 -92923.2862 0.0000 -92923.2862 -92923.2862 0.0000 -4228.4622 -4212.2172 369451.9076 -4228.4622 -4212.2172 PRESSURE: 2621 -4347.51 -38.5434 -92.1796 -38.5434 -4438.46 8.03816 -92.1796 8.03816 -3943.79 GPRESSURE: 2621 -4321.46 -37.4045 -93.2336 -40.5263 -4402.31 4.43662 -95.6522 5.21046 -3912.13 ENERGY: 2621 3201.4363 4037.4404 5599.3959 12.6695 -110540.2233 4764.6040 0.0000 0.0000 0.0000 -92924.6772 0.0000 -92924.6772 -92924.6772 0.0000 -4243.2552 -4211.9644 369451.9076 -4243.2552 -4211.9644 PRESSURE: 2622 -4379.86 -32.6531 -91.7612 -32.6531 -4471.43 8.66812 -91.7612 8.66812 -3971.34 GPRESSURE: 2622 -4321.61 -31.6067 -90.9106 -33.9704 -4402.63 2.06206 -93.8881 2.6524 -3910.42 ENERGY: 2622 3214.5524 4038.1076 5599.2883 12.7895 -110555.8590 4766.7595 0.0000 0.0000 0.0000 -92924.3616 0.0000 -92924.3616 -92924.3616 0.0000 -4274.2095 -4211.5532 369451.9076 -4274.2095 -4211.5532 LINE MINIMIZER BRACKET: DX 0.000426485 0.000852971 DU -1.391 0.315595 DUDX -4384.46 -1998.49 2787.03 PRESSURE: 2623 -4360.93 -36.0391 -92.0004 -36.0391 -4452.16 8.30537 -92.0004 8.30537 -3955.17 GPRESSURE: 2623 -4321.5 -34.9299 -92.2573 -37.7333 -4402.45 3.43268 -94.9097 4.13269 -3911.36 ENERGY: 2623 3206.6241 4037.5982 5599.3444 12.7153 -110546.8182 4765.4907 0.0000 0.0000 0.0000 -92925.0455 0.0000 -92925.0455 -92925.0455 0.0000 -4256.0892 -4211.7728 369451.9076 -4256.0892 -4211.7728 LINE MINIMIZER BRACKET: DX 0.000359862 0.000493109 DU -0.368236 0.683831 DUDX -1998.49 17.8701 2787.03 PRESSURE: 2624 -4359.57 -36.2709 -92.0431 -36.2709 -4450.77 8.29397 -92.0431 8.29397 -3954.03 GPRESSURE: 2624 -4321.49 -35.1587 -92.3799 -37.9941 -4402.43 3.54804 -95.0096 4.25587 -3911.44 ENERGY: 2624 3206.0826 4037.5743 5599.3492 12.7104 -110546.1576 4765.4006 0.0000 0.0000 0.0000 -92925.0405 0.0000 -92925.0405 -92925.0405 0.0000 -4254.7899 -4211.7897 369451.9076 -4254.7899 -4211.7897 LINE MINIMIZER BRACKET: DX 3.59862e-05 0.000493109 DU -0.00497455 0.683831 DUDX -183.768 17.8701 2787.03 PRESSURE: 2625 -4360.8 -36.0646 -92.0043 -36.0646 -4452.03 8.30617 -92.0043 8.30617 -3955.06 GPRESSURE: 2625 -4321.5 -34.9553 -92.2695 -37.7618 -4402.46 3.44582 -94.9195 4.14696 -3911.37 ENERGY: 2625 3206.5697 4037.5957 5599.3449 12.7148 -110546.7541 4765.4817 0.0000 0.0000 0.0000 -92925.0473 0.0000 -92925.0473 -92925.0473 0.0000 -4255.9612 -4211.7764 369451.9076 -4255.9612 -4211.7764 LINE MINIMIZER BRACKET: DX 3.23876e-05 3.59862e-06 DU -0.00679365 0.0018191 DUDX -183.768 -2.23989 17.8701 LINE MINIMIZER REDUCING GRADIENT FROM 7037.9 TO 7.0379 PRESSURE: 2626 -4358.98 -37.3339 -93.0005 -37.3339 -4450.05 8.26301 -93.0005 8.26301 -3951.74 GPRESSURE: 2626 -4323.05 -37.1877 -92.8655 -39.5276 -4404.79 2.72253 -95.8367 3.44461 -3913.27 ENERGY: 2626 3205.0975 4037.5834 5599.2673 12.7707 -110548.4690 4766.2810 0.0000 0.0000 0.0000 -92927.4691 0.0000 -92927.4691 -92927.4691 0.0000 -4253.5864 -4213.7052 369451.9076 -4253.5864 -4213.7052 PRESSURE: 2627 -4357.67 -38.5775 -93.9889 -38.5775 -4448.48 8.21662 -93.9889 8.21662 -3948.9 GPRESSURE: 2627 -4324.68 -39.4109 -93.4344 -41.2821 -4407.09 2.0012 -96.7215 2.74522 -3915.25 ENERGY: 2627 3204.2624 4037.7659 5599.1975 12.8343 -110550.2026 4767.1304 0.0000 0.0000 0.0000 -92929.0122 0.0000 -92929.0122 -92929.0122 0.0000 -4251.6816 -4215.6741 369451.9076 -4251.6816 -4215.6741 PRESSURE: 2628 -4356.53 -41.0517 -96.0197 -41.0517 -4446.95 8.01322 -96.0197 8.01322 -3944.49 GPRESSURE: 2628 -4328.14 -43.8972 -94.5588 -44.8264 -4411.99 0.480017 -98.4734 1.26371 -3919.26 ENERGY: 2628 3204.5043 4038.7148 5599.0809 12.9843 -110553.7671 4768.9811 0.0000 0.0000 0.0000 -92929.5017 0.0000 -92929.5017 -92929.5017 0.0000 -4249.3258 -4219.7985 369451.9076 -4249.3258 -4219.7985 PRESSURE: 2629 -4359.53 -45.9203 -100.097 -45.9203 -4449.47 7.53861 -100.097 7.53861 -3940.87 GPRESSURE: 2629 -4335.13 -53.0229 -96.5397 -52.0383 -4422.08 -2.4924 -101.688 -1.69239 -3927.62 ENERGY: 2629 3212.6565 4042.9443 5598.9395 13.3758 -110560.8421 4773.3059 0.0000 0.0000 0.0000 -92919.6201 0.0000 -92919.6201 -92919.6201 0.0000 -4249.9600 -4228.2804 369451.9076 -4249.9600 -4228.2804 LINE MINIMIZER BRACKET: DX 0.000814026 0.00162805 DU -0.489484 9.8816 DUDX -2686.98 1672.14 10439.5 PRESSURE: 2630 -4356.7 -40.1442 -95.2782 -40.1442 -4447.28 8.0948 -95.2782 8.0948 -3945.88 GPRESSURE: 2630 -4326.82 -42.2431 -94.1649 -43.5174 -4410.16 1.04215 -97.8483 1.80945 -3917.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 3204.1188 4038.2754 5599.1202 12.9256 -110552.4292 4768.2767 0.0000 0.0000 0.0000 -92929.7124 0.0000 -92929.7124 -92929.7124 0.0000 -4249.9544 -4218.2404 369451.9076 -4249.9544 -4218.2404 LINE MINIMIZER BRACKET: DX 0.000514665 0.000299361 DU -0.700278 0.210793 DUDX -2686.98 67.6458 1672.14 PRESSURE: 2631 -4356.78 -39.9887 -95.157 -39.9887 -4447.37 8.10295 -95.157 8.10295 -3946.16 GPRESSURE: 2631 -4326.62 -41.9603 -94.101 -43.2933 -4409.86 1.13262 -97.7459 1.89814 -3917.49 ENERGY: 2631 3204.0873 4038.2105 5599.1274 12.9159 -110552.2150 4768.1584 0.0000 0.0000 0.0000 -92929.7155 0.0000 -92929.7155 -92929.7155 0.0000 -4250.1036 -4217.9904 369451.9076 -4250.1036 -4217.9904 LINE MINIMIZER BRACKET: DX 0.000463199 5.14665e-05 DU -0.703361 0.00308286 DUDX -2686.98 -208.019 67.6458 PRESSURE: 2632 -4356.75 -40.0545 -95.2061 -40.0545 -4447.34 8.10575 -95.2061 8.10575 -3946.05 GPRESSURE: 2632 -4326.7 -42.0754 -94.1282 -43.3857 -4409.97 1.10275 -97.7877 1.86951 -3917.59 ENERGY: 2632 3204.0983 4038.2353 5599.1246 12.9197 -110552.2995 4768.2043 0.0000 0.0000 0.0000 -92929.7174 0.0000 -92929.7174 -92929.7174 0.0000 -4250.0462 -4218.0884 369451.9076 -4250.0462 -4218.0884 LINE MINIMIZER BRACKET: DX 1.99799e-05 3.14866e-05 DU -0.00184192 0.00492478 DUDX -208.019 -100.955 67.6458 PRESSURE: 2633 -4356.74 -40.0619 -95.2241 -40.0619 -4447.33 8.10331 -95.2241 8.10331 -3946.02 GPRESSURE: 2633 -4326.72 -42.0982 -94.1392 -43.4012 -4410.02 1.09067 -97.8035 1.8574 -3917.62 ENERGY: 2633 3204.1020 4038.2431 5599.1237 12.9208 -110552.3264 4768.2185 0.0000 0.0000 0.0000 -92929.7183 0.0000 -92929.7183 -92929.7183 0.0000 -4250.0295 -4218.1199 369451.9076 -4250.0295 -4218.1199 LINE MINIMIZER BRACKET: DX 6.17555e-06 2.53111e-05 DU -0.000942948 0.00586773 DUDX -100.955 -67.8669 67.6458 PRESSURE: 2634 -4356.73 -40.0749 -95.2291 -40.0749 -4447.32 8.1008 -95.2291 8.1008 -3946 GPRESSURE: 2634 -4326.73 -42.1185 -94.1409 -43.4184 -4410.03 1.08363 -97.8074 1.85026 -3917.63 ENERGY: 2634 3204.1038 4038.2467 5599.1233 12.9214 -110552.3343 4768.2251 0.0000 0.0000 0.0000 -92929.7141 0.0000 -92929.7141 -92929.7141 0.0000 -4250.0171 -4218.1295 369451.9076 -4250.0171 -4218.1295 LINE MINIMIZER BRACKET: DX 6.17555e-06 2.86592e-06 DU -0.000942948 0.00418583 DUDX -100.955 -67.8669 -52.5263 PRESSURE: 2635 -4356.74 -40.0619 -95.2241 -40.0619 -4447.33 8.10331 -95.2241 8.10331 -3946.02 GPRESSURE: 2635 -4326.72 -42.0982 -94.1392 -43.4012 -4410.02 1.09068 -97.8035 1.8574 -3917.62 ENERGY: 2635 3204.1020 4038.2431 5599.1237 12.9208 -110552.3264 4768.2185 0.0000 0.0000 0.0000 -92929.7183 0.0000 -92929.7183 -92929.7183 0.0000 -4250.0295 -4218.1199 369451.9076 -4250.0295 -4218.1199 LINE MINIMIZER REDUCING GRADIENT FROM 8975.6 TO 8.9756 PRESSURE: 2636 -4324.03 -40.9178 -94.633 -40.9178 -4406.81 6.44493 -94.633 6.44493 -3908.98 GPRESSURE: 2636 -4320.62 -42.9104 -92.4391 -43.3393 -4399.41 1.0936 -96.1262 2.17368 -3906.13 ENERGY: 2636 3193.7725 4039.7577 5598.9605 12.9298 -110548.8702 4769.4008 0.0000 0.0000 0.0000 -92934.0489 0.0000 -92934.0489 -92934.0489 0.0000 -4213.2713 -4208.7184 369451.9076 -4213.2713 -4208.7184 PRESSURE: 2637 -4293.42 -41.9289 -94.0086 -41.9289 -4368.51 4.80951 -94.0086 4.80951 -3874.04 GPRESSURE: 2637 -4314.46 -43.9433 -90.6017 -43.4898 -4388.83 1.18071 -94.2929 2.56184 -3894.68 ENERGY: 2637 3186.4946 4042.2720 5598.8265 12.9536 -110545.3227 4770.8312 0.0000 0.0000 0.0000 -92933.9448 0.0000 -92933.9448 -92933.9448 0.0000 -4178.6580 -4199.3220 369451.9076 -4178.6580 -4199.3220 LINE MINIMIZER BRACKET: DX 0.000714192 0.000714192 DU -4.33056 0.104061 DUDX -8975.6 -2976.57 3035.72 PRESSURE: 2638 -4309.19 -41.3968 -94.3105 -41.3968 -4388.29 5.66955 -94.3105 5.66955 -3892.08 GPRESSURE: 2638 -4317.7 -43.3924 -91.5538 -43.4012 -4394.38 1.13108 -95.2421 2.35587 -3900.68 ENERGY: 2638 3189.9226 4040.8315 5598.8930 12.9393 -110547.2062 4770.0513 0.0000 0.0000 0.0000 -92934.5685 0.0000 -92934.5685 -92934.5685 0.0000 -4196.5211 -4204.2541 369451.9076 -4196.5211 -4204.2541 LINE MINIMIZER BRACKET: DX 0.000340432 0.00037376 DU -0.519575 0.623636 DUDX -2976.57 -113.127 3035.72 PRESSURE: 2639 -4307.6 -41.4482 -94.2956 -41.4482 -4386.29 5.57428 -94.2956 5.57428 -3890.29 GPRESSURE: 2639 -4317.39 -43.4447 -91.476 -43.4079 -4393.83 1.1252 -95.1629 2.36575 -3900.11 ENERGY: 2639 3189.5422 4040.9633 5598.8860 12.9406 -110547.0366 4770.1262 0.0000 0.0000 0.0000 -92934.5785 0.0000 -92934.5785 -92934.5785 0.0000 -4194.7268 -4203.7788 369451.9076 -4194.7268 -4203.7788 LINE MINIMIZER BRACKET: DX 3.7376e-05 0.000336384 DU -0.0100039 0.63364 DUDX -113.127 201.518 3035.72 PRESSURE: 2640 -4307.95 -41.4299 -94.3034 -41.4299 -4386.73 5.60149 -94.3034 5.60149 -3890.68 GPRESSURE: 2640 -4317.46 -43.426 -91.4972 -43.3991 -4393.96 1.13298 -95.1845 2.3703 -3900.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 3189.6232 4040.9347 5598.8875 12.9403 -110547.0782 4770.1100 0.0000 0.0000 0.0000 -92934.5825 0.0000 -92934.5825 -92934.5825 0.0000 -4195.1171 -4203.8863 369451.9076 -4195.1171 -4203.8863 LINE MINIMIZER BRACKET: DX 2.93492e-05 8.0268e-06 DU -0.0140344 0.0040305 DUDX -113.127 134.021 201.518 PRESSURE: 2641 -4308.08 -41.426 -94.3007 -41.426 -4386.9 5.60701 -94.3007 5.60701 -3890.84 GPRESSURE: 2641 -4317.48 -43.4219 -91.4999 -43.3995 -4394.01 1.13068 -95.1873 2.36689 -3900.29 ENERGY: 2641 3189.6557 4040.9234 5598.8881 12.9402 -110547.0946 4770.1036 0.0000 0.0000 0.0000 -92934.5837 0.0000 -92934.5837 -92934.5837 0.0000 -4195.2730 -4203.9290 369451.9076 -4195.2730 -4203.9290 LINE MINIMIZER BRACKET: DX 2.61368e-05 3.21247e-06 DU -0.0152733 0.00123882 DUDX -113.127 106.982 134.021 PRESSURE: 2642 -4308.19 -41.4239 -94.2988 -41.4239 -4387.05 5.61098 -94.2988 5.61098 -3890.96 GPRESSURE: 2642 -4317.5 -43.4193 -91.5022 -43.4007 -4394.05 1.12864 -95.1898 2.36378 -3900.33 ENERGY: 2642 3189.6822 4040.9141 5598.8886 12.9401 -110547.1051 4770.0983 0.0000 0.0000 0.0000 -92934.5817 0.0000 -92934.5817 -92934.5817 0.0000 -4195.3970 -4203.9607 369451.9076 -4195.3970 -4203.9607 LINE MINIMIZER BRACKET: DX 2.61368e-06 3.21247e-06 DU -0.00201077 0.00123882 DUDX 85.0303 106.982 134.021 PRESSURE: 2643 -4308.08 -41.426 -94.3007 -41.426 -4386.9 5.60701 -94.3007 5.60701 -3890.84 GPRESSURE: 2643 -4317.48 -43.4219 -91.4999 -43.3995 -4394.01 1.13069 -95.1873 2.36688 -3900.29 ENERGY: 2643 3189.6557 4040.9234 5598.8881 12.9402 -110547.0946 4770.1036 0.0000 0.0000 0.0000 -92934.5837 0.0000 -92934.5837 -92934.5837 0.0000 -4195.2730 -4203.9290 369451.9076 -4195.2730 -4203.9290 LINE MINIMIZER REDUCING GRADIENT FROM 7436.12 TO 7.43612 PRESSURE: 2644 -4307.5 -42.2585 -96.5527 -42.2585 -4387.97 4.64271 -96.5527 4.64271 -3893.9 GPRESSURE: 2644 -4317.72 -42.9865 -91.9265 -42.4847 -4396.78 1.08593 -95.757 2.36402 -3903.67 ENERGY: 2644 3188.7633 4043.7996 5598.8661 12.8777 -110552.0337 4770.9331 0.0000 0.0000 0.0000 -92936.7938 0.0000 -92936.7938 -92936.7938 0.0000 -4196.4567 -4206.0554 369451.9076 -4196.4567 -4206.0554 PRESSURE: 2645 -4307.51 -43.1278 -98.8278 -43.1278 -4389.58 3.65414 -98.8278 3.65414 -3897.54 GPRESSURE: 2645 -4318.08 -42.5963 -92.3593 -41.605 -4399.61 1.0301 -96.3322 2.34187 -3907.17 ENERGY: 2645 3188.6638 4046.9491 5598.8528 12.8228 -110557.0350 4771.8127 0.0000 0.0000 0.0000 -92937.9337 0.0000 -92937.9337 -92937.9337 0.0000 -4198.2088 -4208.2888 369451.9076 -4198.2088 -4208.2888 PRESSURE: 2646 -4309.04 -44.8884 -103.412 -44.8884 -4394.36 1.62794 -103.412 1.62794 -3906.42 GPRESSURE: 2646 -4318.91 -41.846 -93.2029 -39.885 -4405.44 0.896013 -97.4465 2.2697 -3914.43 ENERGY: 2646 3190.8451 4054.0693 5598.8520 12.7353 -110567.0835 4773.7247 0.0000 0.0000 0.0000 -92936.8572 0.0000 -92936.8572 -92936.8572 0.0000 -4203.2709 -4212.9261 369451.9076 -4203.2709 -4212.9261 LINE MINIMIZER BRACKET: DX 0.000384453 0.000768907 DU -1.13996 1.07656 DUDX -4518.56 -1597.4 4259.02 PRESSURE: 2647 -4307.69 -43.595 -100.042 -43.595 -4390.64 3.12423 -100.042 3.12423 -3899.72 GPRESSURE: 2647 -4318.26 -42.3947 -92.5836 -41.1437 -4401.15 1.00036 -96.6265 2.32964 -3909.09 ENERGY: 2647 3188.9348 4048.7393 5598.8492 12.7965 -110559.7024 4772.3021 0.0000 0.0000 0.0000 -92938.0805 0.0000 -92938.0805 -92938.0805 0.0000 -4199.3505 -4209.4974 369451.9076 -4199.3505 -4209.4974 LINE MINIMIZER BRACKET: DX 0.000204878 0.000564029 DU -0.146782 1.22334 DUDX -1597.4 -38.9808 4259.02 PRESSURE: 2648 -4307.74 -43.7328 -100.365 -43.7328 -4390.95 2.97452 -100.365 2.97452 -3900.34 GPRESSURE: 2648 -4318.28 -42.3468 -92.6313 -41.0244 -4401.55 0.990432 -96.6958 2.32237 -3909.62 ENERGY: 2648 3189.0489 4049.2457 5598.8487 12.7897 -110560.4213 4772.4394 0.0000 0.0000 0.0000 -92938.0489 0.0000 -92938.0489 -92938.0489 0.0000 -4199.6737 -4209.8162 369451.9076 -4199.6737 -4209.8162 LINE MINIMIZER BRACKET: DX 0.000204878 5.64029e-05 DU -0.146782 0.0315892 DUDX -1597.4 -38.9808 390.325 PRESSURE: 2649 -4307.7 -43.6107 -100.075 -43.6107 -4390.68 3.11131 -100.075 3.11131 -3899.78 GPRESSURE: 2649 -4318.26 -42.3918 -92.5894 -41.1333 -4401.19 1.0015 -96.634 2.33144 -3909.14 ENERGY: 2649 3188.9454 4048.7897 5598.8492 12.7958 -110559.7748 4772.3158 0.0000 0.0000 0.0000 -92938.0789 0.0000 -92938.0789 -92938.0789 0.0000 -4199.3828 -4209.5296 369451.9076 -4199.3828 -4209.5296 LINE MINIMIZER BRACKET: DX 0.000204878 5.64029e-06 DU -0.146782 0.00159573 DUDX -1597.4 -38.9808 3.93322 LINE MINIMIZER REDUCING GRADIENT FROM 6307.54 TO 6.30754 PRESSURE: 2650 -4313.09 -42.9442 -99.4293 -42.9442 -4396.54 3.33122 -99.4293 3.33122 -3903.05 GPRESSURE: 2650 -4317.34 -42.5338 -91.7839 -40.6418 -4400.19 0.65951 -95.5893 1.82074 -3906.48 TIMING: 2650 CPU: 29.9086, 0.0109017/step Wall: 29.9086, 0.0109017/step, 0.00408815 hours remaining, 3809.773438 MB of memory 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 3191.5607 4051.2872 5598.8151 12.7096 -110567.5964 4773.1398 0.0000 0.0000 0.0000 -92940.0841 0.0000 -92940.0841 -92940.0841 0.0000 -4204.2261 -4208.0037 369451.9076 -4204.2261 -4208.0037 PRESSURE: 2651 -4319.08 -42.278 -98.8196 -42.278 -4402.85 3.57339 -98.8196 3.57339 -3906.86 GPRESSURE: 2651 -4316.63 -42.6778 -91.0109 -40.1616 -4399.26 0.348535 -94.57 1.3407 -3903.99 ENERGY: 2651 3194.9243 4054.0201 5598.7907 12.6348 -110575.5172 4774.0024 0.0000 0.0000 0.0000 -92941.1449 0.0000 -92941.1449 -92941.1449 0.0000 -4209.5991 -4206.6270 369451.9076 -4209.5991 -4206.6270 PRESSURE: 2652 -4332.21 -40.9945 -97.6349 -40.9945 -4416.9 3.97684 -97.6349 3.97684 -3915.74 GPRESSURE: 2652 -4315.26 -43.0155 -89.4451 -39.237 -4397.63 -0.334995 -92.5084 0.305923 -3899.16 ENERGY: 2652 3203.8979 4060.1916 5598.7710 12.5197 -110591.3537 4775.8458 0.0000 0.0000 0.0000 -92940.1276 0.0000 -92940.1276 -92940.1276 0.0000 -4221.6160 -4204.0170 369451.9076 -4221.6160 -4204.0170 LINE MINIMIZER BRACKET: DX 0.00040922 0.000818439 DU -1.06087 1.01729 DUDX -3781.01 -1252.39 3812.07 PRESSURE: 2653 -4322.16 -41.9532 -98.5039 -41.9532 -4406.22 3.68477 -98.5039 3.68477 -3908.91 GPRESSURE: 2653 -4316.22 -42.7559 -90.6033 -39.925 -4398.84 0.182378 -94.0393 1.0902 -3902.74 ENERGY: 2653 3196.8945 4055.4804 5598.7821 12.6016 -110579.4689 4774.4501 0.0000 0.0000 0.0000 -92941.2601 0.0000 -92941.2601 -92941.2601 0.0000 -4212.4313 -4205.9301 369451.9076 -4212.4313 -4205.9301 LINE MINIMIZER BRACKET: DX 0.000205382 0.000613057 DU -0.11516 1.13245 DUDX -1252.39 17.3177 3812.07 PRESSURE: 2654 -4321.84 -41.9844 -98.5311 -41.9844 -4405.88 3.68081 -98.5311 3.68081 -3908.69 GPRESSURE: 2654 -4316.25 -42.7461 -90.6399 -39.9481 -4398.88 0.206672 -94.088 1.12253 -3902.85 ENERGY: 2654 3196.6890 4055.3317 5598.7828 12.6048 -110579.0644 4774.4049 0.0000 0.0000 0.0000 -92941.2512 0.0000 -92941.2512 -92941.2512 0.0000 -4212.1335 -4205.9893 369451.9076 -4212.1335 -4205.9893 LINE MINIMIZER BRACKET: DX 2.05382e-05 0.000613057 DU -0.00893612 1.13245 DUDX -109.719 17.3177 3812.07 PRESSURE: 2655 -4322.13 -41.9581 -98.5078 -41.9581 -4406.19 3.68442 -98.5078 3.68442 -3908.89 GPRESSURE: 2655 -4316.22 -42.7568 -90.6081 -39.929 -4398.84 0.184958 -94.0453 1.09355 -3902.75 ENERGY: 2655 3196.8739 4055.4655 5598.7822 12.6019 -110579.4288 4774.4456 0.0000 0.0000 0.0000 -92941.2597 0.0000 -92941.2597 -92941.2597 0.0000 -4212.4018 -4205.9364 369451.9076 -4212.4018 -4205.9364 LINE MINIMIZER BRACKET: DX 2.05382e-06 0.000613057 DU -0.000409001 1.13245 DUDX 4.61309 17.3177 3812.07 PRESSURE: 2656 -4322.16 -41.9532 -98.5039 -41.9532 -4406.22 3.68477 -98.5039 3.68477 -3908.91 GPRESSURE: 2656 -4316.22 -42.7559 -90.6033 -39.925 -4398.84 0.182374 -94.0393 1.0902 -3902.74 ENERGY: 2656 3196.8945 4055.4804 5598.7821 12.6016 -110579.4689 4774.4501 0.0000 0.0000 0.0000 -92941.2601 0.0000 -92941.2601 -92941.2601 0.0000 -4212.4313 -4205.9301 369451.9076 -4212.4313 -4205.9301 LINE MINIMIZER REDUCING GRADIENT FROM 6400.73 TO 6.40073 PRESSURE: 2657 -4322.54 -42.3334 -98.46 -42.3334 -4406.92 2.43698 -98.46 2.43698 -3906.88 GPRESSURE: 2657 -4317.76 -43.8378 -92.2337 -40.3276 -4400.83 -0.535348 -95.1255 0.174191 -3902.68 ENERGY: 2657 3195.9075 4056.4584 5598.7348 12.5945 -110582.0588 4774.9267 0.0000 0.0000 0.0000 -92943.4368 0.0000 -92943.4368 -92943.4368 0.0000 -4212.1102 -4207.0895 369451.9076 -4212.1102 -4207.0895 PRESSURE: 2658 -4323.26 -42.7346 -98.3879 -42.7346 -4408.07 1.20817 -98.3879 1.20817 -3905.31 GPRESSURE: 2658 -4319.29 -44.9459 -93.8174 -40.7501 -4402.9 -1.23296 -96.166 -0.716504 -3902.73 ENERGY: 2658 3195.4032 4057.6240 5598.6975 12.5975 -110584.6821 4775.4399 0.0000 0.0000 0.0000 -92944.9201 0.0000 -92944.9201 -92944.9201 0.0000 -4212.2139 -4208.3050 369451.9076 -4212.2139 -4208.3050 PRESSURE: 2659 -4325.95 -43.4802 -98.2707 -43.4802 -4411.54 -1.28072 -98.2707 -1.28072 -3903.12 GPRESSURE: 2659 -4322.45 -47.1224 -96.9754 -41.56 -4407.07 -2.654 -98.2138 -2.54005 -3902.73 ENERGY: 2659 3195.8417 4060.5186 5598.6530 12.6336 -110589.8807 4776.5783 0.0000 0.0000 0.0000 -92945.6554 0.0000 -92945.6554 -92945.6554 0.0000 -4213.5384 -4210.7506 369451.9076 -4213.5384 -4210.7506 PRESSURE: 2660 -4336.07 -45.1314 -98.1205 -45.1314 -4423.17 -6.35816 -98.1205 -6.35816 -3903.45 GPRESSURE: 2660 -4329.07 -51.7058 -103.18 -43.4103 -4415.53 -5.55411 -102.175 -6.26168 -3903.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 3202.5066 4068.5697 5598.6851 12.8266 -110600.3274 4779.3231 0.0000 0.0000 0.0000 -92938.4163 0.0000 -92938.4163 -92938.4163 0.0000 -4220.8966 -4215.9244 369451.9076 -4220.8966 -4215.9244 LINE MINIMIZER BRACKET: DX 0.000791271 0.00158254 DU -0.735351 7.23915 DUDX -2765.96 877.213 8199.94 PRESSURE: 2661 -4325.17 -43.3115 -98.3062 -43.3115 -4410.59 -0.687856 -98.3062 -0.687856 -3903.53 GPRESSURE: 2661 -4321.7 -46.6049 -96.2212 -41.3737 -4406.09 -2.32036 -97.7306 -2.10765 -3902.74 ENERGY: 2661 3195.5580 4059.7467 5598.6601 12.6211 -110588.6407 4776.2880 0.0000 0.0000 0.0000 -92945.7669 0.0000 -92945.7669 -92945.7669 0.0000 -4213.0970 -4210.1736 369451.9076 -4213.0970 -4210.1736 LINE MINIMIZER BRACKET: DX 0.00059916 0.000192111 DU -0.846803 0.111452 DUDX -2765.96 -8.28668 877.213 PRESSURE: 2662 -4325.25 -43.3356 -98.3069 -43.3356 -4410.67 -0.743197 -98.3069 -0.743197 -3903.49 GPRESSURE: 2662 -4321.77 -46.6639 -96.3007 -41.3995 -4406.18 -2.34976 -97.7834 -2.14695 -3902.74 ENERGY: 2662 3195.5812 4059.8219 5598.6593 12.6223 -110588.7637 4776.3166 0.0000 0.0000 0.0000 -92945.7624 0.0000 -92945.7624 -92945.7624 0.0000 -4213.1359 -4210.2303 369451.9076 -4213.1359 -4210.2303 LINE MINIMIZER BRACKET: DX 0.00059916 1.92111e-05 DU -0.846803 0.00446653 DUDX -2765.96 -8.28668 80.2277 PRESSURE: 2663 -4325.18 -43.3134 -98.3061 -43.3134 -4410.6 -0.692438 -98.3061 -0.692438 -3903.53 GPRESSURE: 2663 -4321.71 -46.6103 -96.2289 -41.3755 -4406.09 -2.32246 -97.7359 -2.11065 -3902.74 ENERGY: 2663 3195.5602 4059.7542 5598.6600 12.6213 -110588.6539 4776.2908 0.0000 0.0000 0.0000 -92945.7674 0.0000 -92945.7674 -92945.7674 0.0000 -4213.1019 -4210.1802 369451.9076 -4213.1019 -4210.1802 LINE MINIMIZER BRACKET: DX 1.92111e-06 1.729e-05 DU -0.000492141 0.00495867 DUDX -8.28668 0.567449 80.2277 LINE MINIMIZER REDUCING GRADIENT FROM 6728.31 TO 6.72831 PRESSURE: 2664 -4306.11 -43.2373 -95.2341 -43.2373 -4384.43 -0.0324625 -95.2341 -0.0324625 -3889.92 GPRESSURE: 2664 -4321.14 -45.7543 -94.5881 -40.3036 -4399.17 -1.30175 -96.6852 -0.805485 -3906.19 ENERGY: 2664 3188.0113 4057.4160 5598.5589 12.6516 -110582.4897 4776.6788 0.0000 0.0000 0.0000 -92949.1732 0.0000 -92949.1732 -92949.1732 0.0000 -4193.4856 -4208.8300 369451.9076 -4193.4856 -4208.8300 PRESSURE: 2665 -4288.85 -43.1732 -92.2368 -43.1732 -4360.1 0.478355 -92.2368 0.478355 -3877.99 GPRESSURE: 2665 -4320.84 -44.8864 -92.954 -39.234 -4392.48 -0.374219 -95.639 0.396527 -3909.77 ENERGY: 2665 3182.7089 4055.9627 5598.4899 12.6974 -110576.4383 4777.2296 0.0000 0.0000 0.0000 -92949.3499 0.0000 -92949.3499 -92949.3499 0.0000 -4175.6473 -4207.6969 369451.9076 -4175.6473 -4207.6969 PRESSURE: 2666 -4259.25 -43.1968 -86.2411 -43.1968 -4316.52 1.30579 -86.2411 1.30579 -3859.02 GPRESSURE: 2666 -4320.5 -43.2511 -89.4836 -37.1929 -4379.38 1.42941 -93.3483 2.7028 -3917.21 ENERGY: 2666 3178.8534 4055.7087 5598.4486 12.8352 -110564.3357 4778.8478 0.0000 0.0000 0.0000 -92939.6418 0.0000 -92939.6418 -92939.6418 0.0000 -4144.9309 -4205.6981 369451.9076 -4144.9309 -4205.6981 LINE MINIMIZER BRACKET: DX 0.000759865 0.00151973 DU -0.176705 9.70804 DUDX -2380.36 1977.01 10736 PRESSURE: 2667 -4296.32 -43.1877 -93.582 -43.1877 -4370.76 0.253001 -93.582 0.253001 -3883.08 GPRESSURE: 2667 -4320.91 -45.261 -93.6977 -39.6997 -4395.45 -0.795536 -96.1217 -0.144256 -3908.11 ENERGY: 2667 3184.8033 4056.5035 5598.5168 12.6750 -110579.1112 4776.9627 0.0000 0.0000 0.0000 -92949.6500 0.0000 -92949.6500 -92949.6500 0.0000 -4183.3870 -4208.1558 369451.9076 -4183.3870 -4208.1558 LINE MINIMIZER BRACKET: DX 0.000419919 0.000339946 DU -0.476862 0.300157 DUDX -2380.36 26.6512 1977.01 PRESSURE: 2668 -4297.29 -43.1868 -93.7409 -43.1868 -4372.1 0.204899 -93.7409 0.204899 -3883.76 GPRESSURE: 2668 -4320.95 -45.3045 -93.7821 -39.7548 -4395.81 -0.866524 -96.1731 -0.229959 -3907.93 ENERGY: 2668 3185.0932 4056.5826 5598.5206 12.6724 -110579.4577 4776.9320 0.0000 0.0000 0.0000 -92949.6569 0.0000 -92949.6569 -92949.6569 0.0000 -4184.3831 -4208.2309 369451.9076 -4184.3831 -4208.2309 LINE MINIMIZER BRACKET: DX 0.000377927 4.19919e-05 DU -0.48375 0.00688772 DUDX -2380.36 -214.14 26.6512 PRESSURE: 2669 -4297.02 -43.1951 -93.6983 -43.1951 -4371.73 0.217106 -93.6983 0.217106 -3883.57 GPRESSURE: 2669 -4320.94 -45.2999 -93.7607 -39.7479 -4395.72 -0.847777 -96.1613 -0.20711 -3907.99 ENERGY: 2669 3185.0104 4056.5599 5598.5195 12.6731 -110579.3640 4776.9406 0.0000 0.0000 0.0000 -92949.6604 0.0000 -92949.6604 -92949.6604 0.0000 -4184.1051 -4208.2138 369451.9076 -4184.1051 -4208.2138 LINE MINIMIZER BRACKET: DX 1.18892e-05 3.01027e-05 DU -0.00348308 0.0103708 DUDX -214.14 -145.992 26.6512 PRESSURE: 2670 -4296.91 -43.1986 -93.6802 -43.1986 -4371.58 0.223531 -93.6802 0.223531 -3883.5 GPRESSURE: 2670 -4320.93 -45.298 -93.7502 -39.746 -4395.67 -0.83915 -96.154 -0.196821 -3908.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 3184.9794 4056.5514 5598.5191 12.6734 -110579.3252 4776.9439 0.0000 0.0000 0.0000 -92949.6581 0.0000 -92949.6581 -92949.6581 0.0000 -4183.9969 -4208.2039 369451.9076 -4183.9969 -4208.2039 LINE MINIMIZER BRACKET: DX 1.18892e-05 4.47982e-06 DU -0.00348308 0.00233976 DUDX -214.14 -145.992 -120.316 PRESSURE: 2671 -4297.02 -43.1951 -93.6983 -43.1951 -4371.73 0.217106 -93.6983 0.217106 -3883.57 GPRESSURE: 2671 -4320.94 -45.2999 -93.7607 -39.7479 -4395.72 -0.847782 -96.1613 -0.207105 -3907.99 ENERGY: 2671 3185.0104 4056.5599 5598.5195 12.6731 -110579.3640 4776.9406 0.0000 0.0000 0.0000 -92949.6604 0.0000 -92949.6604 -92949.6604 0.0000 -4184.1051 -4208.2138 369451.9076 -4184.1051 -4208.2138 LINE MINIMIZER REDUCING GRADIENT FROM 6458.48 TO 6.45848 PRESSURE: 2672 -4301.48 -41.5112 -92.7076 -41.5112 -4384.86 -5.8974 -92.7076 -5.8974 -3883.56 GPRESSURE: 2672 -4322.92 -42.7727 -92.2807 -37.5833 -4402.37 -6.79669 -96.2811 -5.72123 -3906.66 ENERGY: 2672 3186.2422 4053.0195 5598.3270 12.6940 -110580.8106 4777.6977 0.0000 0.0000 0.0000 -92952.8302 0.0000 -92952.8302 -92952.8302 0.0000 -4189.9691 -4210.6525 369451.9076 -4189.9691 -4210.6525 PRESSURE: 2673 -4307.47 -39.8541 -91.6952 -39.8541 -4399.72 -12.0499 -91.6952 -12.0499 -3884.97 GPRESSURE: 2673 -4324.99 -40.267 -90.7436 -35.4393 -4409.22 -12.748 -96.3466 -11.2496 -3905.36 ENERGY: 2673 3190.0695 4050.3300 5598.1709 12.7562 -110582.2112 4778.6267 0.0000 0.0000 0.0000 -92952.2580 0.0000 -92952.2580 -92952.2580 0.0000 -4197.3860 -4213.1901 369451.9076 -4197.3860 -4213.1901 LINE MINIMIZER BRACKET: DX 0.000770685 0.000770685 DU -3.16978 0.572205 DUDX -6458.48 -1716.33 3040.59 PRESSURE: 2674 -4303.42 -40.9375 -92.3267 -40.9375 -4389.84 -8.05998 -92.3267 -8.05998 -3883.88 GPRESSURE: 2674 -4323.66 -41.903 -91.7201 -36.8399 -4404.72 -8.89373 -96.2802 -7.6698 -3906.19 ENERGY: 2674 3187.2830 4051.9842 5598.2684 12.7110 -110581.3025 4778.0020 0.0000 0.0000 0.0000 -92953.0540 0.0000 -92953.0540 -92953.0540 0.0000 -4192.3793 -4211.5252 369451.9076 -4192.3793 -4211.5252 LINE MINIMIZER BRACKET: DX 0.000268983 0.000501701 DU -0.223778 0.795983 DUDX -1716.33 -57.8752 3040.59 PRESSURE: 2675 -4303.79 -40.8303 -92.27 -40.8303 -4390.82 -8.46622 -92.27 -8.46622 -3884 GPRESSURE: 2675 -4323.78 -41.7419 -91.6286 -36.7019 -4405.2 -9.2882 -96.2932 -8.0349 -3906.15 ENERGY: 2675 3187.5121 4051.8025 5598.2579 12.7147 -110581.4124 4778.0611 0.0000 0.0000 0.0000 -92953.0640 0.0000 -92953.0640 -92953.0640 0.0000 -4192.8694 -4211.7091 369451.9076 -4192.8694 -4211.7091 LINE MINIMIZER BRACKET: DX 5.01701e-05 0.000451531 DU -0.0100154 0.805998 DUDX -57.8752 251.673 3040.59 PRESSURE: 2676 -4303.7 -40.8553 -92.2882 -40.8553 -4390.55 -8.35064 -92.2882 -8.35064 -3883.97 GPRESSURE: 2676 -4323.76 -41.7817 -91.6574 -36.7354 -4405.07 -9.17597 -96.2925 -7.93081 -3906.17 ENERGY: 2676 3187.4471 4051.8528 5598.2608 12.7137 -110581.3920 4778.0446 0.0000 0.0000 0.0000 -92953.0730 0.0000 -92953.0730 -92953.0730 0.0000 -4192.7428 -4211.6686 369451.9076 -4192.7428 -4211.6686 LINE MINIMIZER BRACKET: DX 3.61812e-05 1.3989e-05 DU -0.0190485 0.00903312 DUDX -57.8752 165.336 251.673 PRESSURE: 2677 -4303.67 -40.865 -92.2938 -40.865 -4390.47 -8.31578 -92.2938 -8.31578 -3883.96 GPRESSURE: 2677 -4323.75 -41.7963 -91.6659 -36.748 -4405.03 -9.14216 -96.2922 -7.89974 -3906.18 ENERGY: 2677 3187.4272 4051.8684 5598.2617 12.7133 -110581.3846 4778.0395 0.0000 0.0000 0.0000 -92953.0744 0.0000 -92953.0744 -92953.0744 0.0000 -4192.7026 -4211.6549 369451.9076 -4192.7026 -4211.6549 LINE MINIMIZER BRACKET: DX 3.18577e-05 4.32347e-06 DU -0.0204769 0.00142845 DUDX -57.8752 138.664 165.336 PRESSURE: 2678 -4303.65 -40.8738 -92.2985 -40.8738 -4390.41 -8.29362 -92.2985 -8.29362 -3883.96 GPRESSURE: 2678 -4323.75 -41.8088 -91.6729 -36.7589 -4405.01 -9.12063 -96.2925 -7.88012 -3906.18 ENERGY: 2678 3187.4125 4051.8799 5598.2624 12.7131 -110581.3815 4778.0357 0.0000 0.0000 0.0000 -92953.0779 0.0000 -92953.0779 -92953.0779 0.0000 -4192.6755 -4211.6473 369451.9076 -4192.6755 -4211.6473 LINE MINIMIZER BRACKET: DX 2.86719e-05 3.18577e-06 DU -0.0238984 0.00342143 DUDX -57.8752 119.017 138.664 PRESSURE: 2679 -4303.63 -40.8796 -92.3033 -40.8796 -4390.36 -8.26728 -92.3033 -8.26728 -3883.95 GPRESSURE: 2679 -4323.74 -41.8176 -91.6798 -36.7663 -4404.98 -9.09504 -96.2935 -7.85618 -3906.18 ENERGY: 2679 3187.3994 4051.8903 5598.2630 12.7129 -110581.3739 4778.0323 0.0000 0.0000 0.0000 -92953.0760 0.0000 -92953.0760 -92953.0760 0.0000 -4192.6461 -4211.6354 369451.9076 -4192.6461 -4211.6354 LINE MINIMIZER BRACKET: DX 2.86719e-06 3.18577e-06 DU -0.00187165 0.00342143 DUDX 101.324 119.017 138.664 PRESSURE: 2680 -4303.65 -40.8738 -92.2985 -40.8738 -4390.41 -8.29362 -92.2985 -8.29362 -3883.96 GPRESSURE: 2680 -4323.75 -41.8088 -91.6729 -36.7589 -4405.01 -9.12063 -96.2925 -7.88012 -3906.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 3187.4125 4051.8799 5598.2624 12.7131 -110581.3815 4778.0357 0.0000 0.0000 0.0000 -92953.0778 0.0000 -92953.0778 -92953.0778 0.0000 -4192.6755 -4211.6473 369451.9076 -4192.6755 -4211.6473 LINE MINIMIZER REDUCING GRADIENT FROM 6914.88 TO 6.91488 PRESSURE: 2681 -4317.95 -41.1766 -92.3946 -41.1766 -4401.31 -5.87279 -92.3946 -5.87279 -3895.58 GPRESSURE: 2681 -4327.13 -43.0787 -93.0668 -38.1147 -4403.94 -7.44083 -97.289 -5.40638 -3907.77 ENERGY: 2681 3191.3560 4050.0949 5598.1346 12.7443 -110585.8251 4778.3549 0.0000 0.0000 0.0000 -92955.1404 0.0000 -92955.1404 -92955.1404 0.0000 -4204.9491 -4212.9478 369451.9076 -4204.9491 -4212.9478 PRESSURE: 2682 -4332.71 -41.452 -92.5209 -41.452 -4412.65 -3.49584 -92.5209 -3.49584 -3907.54 GPRESSURE: 2682 -4330.58 -44.3164 -94.4766 -39.4475 -4402.91 -5.798 -98.3024 -2.97564 -3909.32 ENERGY: 2682 3195.8487 4048.5034 5598.0163 12.7886 -110590.2641 4778.7216 0.0000 0.0000 0.0000 -92956.3855 0.0000 -92956.3855 -92956.3855 0.0000 -4217.6325 -4214.2676 369451.9076 -4217.6325 -4214.2676 PRESSURE: 2683 -4363.67 -42.081 -92.7359 -42.081 -4436.7 1.28514 -92.7359 1.28514 -3932.88 GPRESSURE: 2683 -4337.76 -46.8761 -97.2272 -42.1725 -4400.99 -2.47037 -100.271 1.91959 -3912.69 ENERGY: 2683 3206.4843 4045.9007 5597.8080 12.9169 -110599.3129 4779.6026 0.0000 0.0000 0.0000 -92956.6004 0.0000 -92956.6004 -92956.6004 0.0000 -4244.4171 -4217.1471 369451.9076 -4244.4171 -4217.1471 PRESSURE: 2684 -4430.48 -43.5702 -93.331 -43.5702 -4489.84 10.698 -93.331 10.698 -3988.26 GPRESSURE: 2684 -4352.32 -52.2058 -102.766 -47.8557 -4397.3 4.06076 -104.246 11.5797 -3919.57 ENERGY: 2684 3234.3831 4043.0157 5597.5050 13.3311 -110617.3596 4781.9949 0.0000 0.0000 0.0000 -92947.1299 0.0000 -92947.1299 -92947.1299 0.0000 -4302.8611 -4223.0624 369451.9076 -4302.8611 -4223.0624 LINE MINIMIZER BRACKET: DX 0.000717517 0.00143503 DU -0.214841 9.47046 DUDX -2448.24 2039.54 11102.2 PRESSURE: 2685 -4349.89 -41.7886 -92.6079 -41.7886 -4425.96 -0.828852 -92.6079 -0.828852 -3921.64 GPRESSURE: 2685 -4334.54 -45.7451 -96.0005 -40.968 -4401.78 -3.95282 -99.3828 -0.246635 -3911.22 ENERGY: 2685 3201.5764 4046.9404 5597.8942 12.8545 -110595.3313 4779.1938 0.0000 0.0000 0.0000 -92956.8720 0.0000 -92956.8720 -92956.8720 0.0000 -4232.4982 -4215.8448 369451.9076 -4232.4982 -4215.8448 LINE MINIMIZER BRACKET: DX 0.000404685 0.000312832 DU -0.486487 0.271647 DUDX -2448.24 79.9351 2039.54 PRESSURE: 2686 -4348.12 -41.753 -92.596 -41.753 -4424.59 -1.08635 -92.596 -1.08635 -3920.2 GPRESSURE: 2686 -4334.11 -45.6009 -95.8455 -40.8138 -4401.88 -4.12836 -99.2717 -0.50966 -3911.01 ENERGY: 2686 3200.9722 4047.0856 5597.9058 12.8472 -110594.8068 4779.1437 0.0000 0.0000 0.0000 -92956.8523 0.0000 -92956.8523 -92956.8523 0.0000 -4230.9693 -4215.6671 369451.9076 -4230.9693 -4215.6671 LINE MINIMIZER BRACKET: DX 4.04685e-05 0.000312832 DU -0.019748 0.271647 DUDX -173.227 79.9351 2039.54 PRESSURE: 2687 -4349.71 -41.7882 -92.6077 -41.7882 -4425.82 -0.851393 -92.6077 -0.851393 -3921.5 GPRESSURE: 2687 -4334.5 -45.734 -95.986 -40.9557 -4401.79 -3.9673 -99.3725 -0.26997 -3911.19 ENERGY: 2687 3201.5157 4046.9548 5597.8953 12.8538 -110595.2774 4779.1888 0.0000 0.0000 0.0000 -92956.8691 0.0000 -92956.8691 -92956.8691 0.0000 -4232.3435 -4215.8256 369451.9076 -4232.3435 -4215.8256 LINE MINIMIZER BRACKET: DX 4.04685e-06 0.000312832 DU -0.00296782 0.271647 DUDX 54.6083 79.9351 2039.54 PRESSURE: 2688 -4349.89 -41.7886 -92.6079 -41.7886 -4425.96 -0.82885 -92.6079 -0.82885 -3921.64 GPRESSURE: 2688 -4334.54 -45.7451 -96.0005 -40.968 -4401.78 -3.95281 -99.3828 -0.246639 -3911.22 ENERGY: 2688 3201.5764 4046.9404 5597.8942 12.8545 -110595.3313 4779.1938 0.0000 0.0000 0.0000 -92956.8720 0.0000 -92956.8720 -92956.8720 0.0000 -4232.4982 -4215.8448 369451.9076 -4232.4982 -4215.8448 LINE MINIMIZER REDUCING GRADIENT FROM 5711.63 TO 5.71163 PRESSURE: 2689 -4347.8 -41.2332 -92.7618 -41.2332 -4429.23 -2.304 -92.7618 -2.304 -3925.09 GPRESSURE: 2689 -4327.98 -45.1481 -97.2368 -40.6885 -4403.27 -5.38262 -98.4501 -1.86292 -3908.25 ENERGY: 2689 3201.9194 4043.4934 5597.7230 12.8541 -110595.1874 4779.3038 0.0000 0.0000 0.0000 -92959.8937 0.0000 -92959.8937 -92959.8937 0.0000 -4234.0405 -4213.1679 369451.9076 -4234.0405 -4213.1679 PRESSURE: 2690 -4347.13 -40.8507 -93.0047 -40.8507 -4433.94 -3.84395 -93.0047 -3.84395 -3929.96 GPRESSURE: 2690 -4321.56 -44.7168 -98.5359 -40.5673 -4404.85 -6.83575 -97.5752 -3.5127 -3905.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 3204.3149 4040.6873 5597.5790 12.8815 -110595.1041 4779.5907 0.0000 0.0000 0.0000 -92960.0506 0.0000 -92960.0506 -92960.0506 0.0000 -4237.0079 -4210.6020 369451.9076 -4237.0079 -4210.6020 PRESSURE: 2691 -4349.7 -40.1893 -93.5626 -40.1893 -4447.69 -7.01934 -93.5626 -7.01934 -3943.77 GPRESSURE: 2691 -4308.81 -43.9121 -101.13 -40.395 -4408.26 -9.71595 -95.8164 -6.79983 -3899.86 ENERGY: 2691 3215.2754 4036.9986 5597.3725 13.0198 -110594.9910 4780.7357 0.0000 0.0000 0.0000 -92951.5890 0.0000 -92951.5890 -92951.5890 0.0000 -4247.0519 -4205.6440 369451.9076 -4247.0519 -4205.6440 LINE MINIMIZER BRACKET: DX 0.000780934 0.00156187 DU -0.156876 8.46161 DUDX -2027.7 1670.93 9124.53 PRESSURE: 2692 -4347.27 -41.0297 -92.8682 -41.0297 -4431.64 -3.14185 -92.8682 -3.14185 -3927.63 GPRESSURE: 2692 -4324.43 -44.9211 -97.9296 -40.6297 -4404.12 -6.17625 -97.9409 -2.76547 -3906.67 ENERGY: 2692 3202.9920 4041.8606 5597.6399 12.8658 -110595.1407 4779.4402 0.0000 0.0000 0.0000 -92960.3422 0.0000 -92960.3422 -92960.3422 0.0000 -4235.5151 -4211.7425 369451.9076 -4235.5151 -4211.7425 LINE MINIMIZER BRACKET: DX 0.000432372 0.000348562 DU -0.448476 0.2916 DUDX -2027.7 18.3503 1670.93 PRESSURE: 2693 -4347.31 -41.0443 -92.8351 -41.0443 -4431.37 -3.07187 -92.8351 -3.07187 -3927.37 GPRESSURE: 2693 -4324.79 -44.939 -97.836 -40.63 -4404.03 -6.11228 -97.9699 -2.68902 -3906.84 ENERGY: 2693 3202.8564 4042.0150 5597.6479 12.8642 -110595.1459 4779.4241 0.0000 0.0000 0.0000 -92960.3383 0.0000 -92960.3383 -92960.3383 0.0000 -4235.3494 -4211.8851 369451.9076 -4235.3494 -4211.8851 LINE MINIMIZER BRACKET: DX 4.32372e-05 0.000348562 DU -0.00390557 0.2916 DUDX -186.451 18.3503 1670.93 PRESSURE: 2694 -4347.28 -41.032 -92.861 -41.032 -4431.62 -3.13606 -92.861 -3.13606 -3927.62 GPRESSURE: 2694 -4324.48 -44.9233 -97.9166 -40.6307 -4404.11 -6.17097 -97.9398 -2.75956 -3906.7 ENERGY: 2694 3202.9781 4041.8759 5597.6407 12.8656 -110595.1483 4779.4386 0.0000 0.0000 0.0000 -92960.3494 0.0000 -92960.3494 -92960.3494 0.0000 -4235.5058 -4211.7642 369451.9076 -4235.5058 -4211.7642 LINE MINIMIZER BRACKET: DX 3.89135e-05 4.32372e-06 DU -0.0110824 0.00717683 DUDX -186.451 -2.14314 18.3503 LINE MINIMIZER REDUCING GRADIENT FROM 6633.98 TO 6.63398 PRESSURE: 2695 -4338.96 -42.3467 -92.9917 -42.3467 -4418.37 0.662082 -92.9917 0.662082 -3917.99 GPRESSURE: 2695 -4327.47 -46.111 -97.291 -41.6603 -4402.46 -0.575094 -97.0785 0.35735 -3904.78 ENERGY: 2695 3197.9837 4038.4005 5597.5500 12.8372 -110590.2973 4779.8962 0.0000 0.0000 0.0000 -92963.6297 0.0000 -92963.6297 -92963.6297 0.0000 -4225.1037 -4211.5726 369451.9076 -4225.1037 -4211.5726 PRESSURE: 2696 -4332.08 -43.6158 -93.067 -43.6158 -4406.65 4.43473 -93.067 4.43473 -3909.9 GPRESSURE: 2696 -4330.5 -47.2469 -96.5766 -42.6361 -4400.82 5.01777 -96.1278 3.46556 -3903 ENERGY: 2696 3194.9810 4035.6181 5597.4865 12.8346 -110585.4883 4780.5583 0.0000 0.0000 0.0000 -92964.0096 0.0000 -92964.0096 -92964.0096 0.0000 -4216.2091 -4211.4417 369451.9076 -4216.2091 -4211.4417 PRESSURE: 2697 -4322.95 -46.7007 -93.3359 -46.7007 -4388 12.0574 -93.3359 12.0574 -3898.12 GPRESSURE: 2697 -4336.92 -50.0481 -95.1718 -45.1219 -4397.79 16.3035 -94.2624 9.77175 -3899.6 ENERGY: 2697 3194.9626 4032.1320 5597.4412 12.9077 -110576.1169 4782.5516 0.0000 0.0000 0.0000 -92956.1218 0.0000 -92956.1218 -92956.1218 0.0000 -4203.0246 -4211.4349 369451.9076 -4203.0246 -4211.4349 LINE MINIMIZER BRACKET: DX 0.000713147 0.00142629 DU -0.379908 7.88783 DUDX -2593.89 1466.21 9665.52 PRESSURE: 2698 -4334.38 -43.1457 -93.0481 -43.1457 -4410.69 3.01947 -93.0481 3.01947 -3912.71 GPRESSURE: 2698 -4329.34 -46.8276 -96.8498 -42.2739 -4401.34 2.93247 -96.4898 2.29375 -3903.65 ENERGY: 2698 3195.8508 4036.5581 5597.5067 12.8325 -110587.2128 4780.2909 0.0000 0.0000 0.0000 -92964.1738 0.0000 -92964.1738 -92964.1738 0.0000 -4219.2609 -4211.4473 369451.9076 -4219.2609 -4211.4473 LINE MINIMIZER BRACKET: DX 0.000451602 0.000261546 DU -0.544045 0.164137 DUDX -2593.89 -25.4432 1466.21 PRESSURE: 2699 -4334.12 -43.1926 -93.0518 -43.1926 -4410.25 3.15965 -93.0518 3.15965 -3912.4 GPRESSURE: 2699 -4329.44 -46.8695 -96.8244 -42.31 -4401.27 3.13913 -96.4549 2.41014 -3903.57 ENERGY: 2699 3195.7518 4036.4599 5597.5045 12.8326 -110587.0209 4780.3164 0.0000 0.0000 0.0000 -92964.1558 0.0000 -92964.1558 -92964.1558 0.0000 -4218.9266 -4211.4262 369451.9076 -4218.9266 -4211.4262 LINE MINIMIZER BRACKET: DX 0.000451602 2.61546e-05 DU -0.544045 0.0179945 DUDX -2593.89 -25.4432 123.645 PRESSURE: 2700 -4334.36 -43.1489 -93.0474 -43.1489 -4410.64 3.03396 -93.0474 3.03396 -3912.67 GPRESSURE: 2700 -4329.35 -46.8303 -96.846 -42.276 -4401.33 2.95353 -96.4849 2.30566 -3903.63 TIMING: 2700 CPU: 30.4586, 0.0109992/step Wall: 30.4586, 0.0109992/step, 0.00397194 hours remaining, 3809.773438 MB of memory 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 3195.8408 4036.5482 5597.5064 12.8326 -110587.1889 4780.2935 0.0000 0.0000 0.0000 -92964.1674 0.0000 -92964.1674 -92964.1674 0.0000 -4219.2225 -4211.4405 369451.9076 -4219.2225 -4211.4405 LINE MINIMIZER BRACKET: DX 0.000451602 2.61546e-06 DU -0.544045 0.00634104 DUDX -2593.89 -25.4432 -10.5515 PRESSURE: 2701 -4334.38 -43.1457 -93.0481 -43.1457 -4410.69 3.01947 -93.0481 3.01947 -3912.71 GPRESSURE: 2701 -4329.34 -46.8276 -96.8498 -42.2739 -4401.34 2.93246 -96.4898 2.29375 -3903.65 ENERGY: 2701 3195.8508 4036.5581 5597.5067 12.8325 -110587.2128 4780.2909 0.0000 0.0000 0.0000 -92964.1738 0.0000 -92964.1738 -92964.1738 0.0000 -4219.2609 -4211.4473 369451.9076 -4219.2609 -4211.4473 LINE MINIMIZER REDUCING GRADIENT FROM 6904.55 TO 6.90455 PRESSURE: 2702 -4329.47 -40.1905 -93.979 -40.1905 -4412.29 1.44154 -93.979 1.44154 -3912.79 GPRESSURE: 2702 -4327.23 -45.4763 -97.1215 -40.9942 -4404.37 1.0554 -96.5263 -0.865959 -3906.13 ENERGY: 2702 3195.5593 4036.8999 5597.4572 12.7790 -110591.1042 4781.1545 0.0000 0.0000 0.0000 -92967.2542 0.0000 -92967.2542 -92967.2542 0.0000 -4218.1836 -4212.5788 369451.9076 -4218.1836 -4212.5788 PRESSURE: 2703 -4326.03 -37.4058 -95.0229 -37.4058 -4415.38 -0.116667 -95.0229 -0.116667 -3914.53 GPRESSURE: 2703 -4325.11 -44.277 -97.4957 -39.8749 -4407.33 -0.826762 -96.6533 -4.02618 -3908.84 ENERGY: 2703 3197.8346 4038.0285 5597.4320 12.7484 -110594.9900 4782.2489 0.0000 0.0000 0.0000 -92966.6976 0.0000 -92966.6976 -92966.6976 0.0000 -4218.6471 -4213.7635 369451.9076 -4218.6471 -4213.7635 LINE MINIMIZER BRACKET: DX 0.000693179 0.000693179 DU -3.08044 0.556595 DUDX -6904.55 -1770.72 3387.91 PRESSURE: 2704 -4328.04 -39.2316 -94.3125 -39.2316 -4413.16 0.886368 -94.3125 0.886368 -3913.19 GPRESSURE: 2704 -4326.42 -45.0637 -97.2271 -40.608 -4405.37 0.38937 -96.5473 -1.97033 -3907.03 ENERGY: 2704 3196.0522 4037.1995 5597.4458 12.7659 -110592.4033 4781.5042 0.0000 0.0000 0.0000 -92967.4358 0.0000 -92967.4358 -92967.4358 0.0000 -4218.1298 -4212.9418 369451.9076 -4218.1298 -4212.9418 LINE MINIMIZER BRACKET: DX 0.000238457 0.000454721 DU -0.181602 0.738197 DUDX -1770.72 0.94729 3387.91 LINE MINIMIZER REDUCING GRADIENT FROM 5794.65 TO 5.79465 PRESSURE: 2705 -4333.09 -39.6786 -96.6461 -39.6786 -4418.15 1.88052 -96.6461 1.88052 -3917.84 GPRESSURE: 2705 -4327.51 -44.8894 -98.5178 -41.0852 -4406.96 0.966033 -97.4424 -1.34378 -3908.76 ENERGY: 2705 3197.6120 4039.3499 5597.3978 12.7406 -110598.0139 4781.7014 0.0000 0.0000 0.0000 -92969.2123 0.0000 -92969.2123 -92969.2123 0.0000 -4223.0251 -4214.4100 369451.9076 -4223.0251 -4214.4100 PRESSURE: 2706 -4338.57 -40.0759 -99.0077 -40.0759 -4423.55 2.87815 -99.0077 2.87815 -3922.94 GPRESSURE: 2706 -4328.72 -44.6581 -99.8268 -41.5114 -4408.64 1.54683 -98.3625 -0.709194 -3910.61 ENERGY: 2706 3199.6583 4041.6755 5597.3569 12.7245 -110603.7276 4781.9456 0.0000 0.0000 0.0000 -92970.3667 0.0000 -92970.3667 -92970.3667 0.0000 -4228.3525 -4215.9919 369451.9076 -4228.3525 -4215.9919 PRESSURE: 2707 -4350.44 -40.8581 -103.742 -40.8581 -4435.1 4.87025 -103.742 4.87025 -3933.91 GPRESSURE: 2707 -4331.09 -44.1731 -102.429 -42.336 -4411.77 2.73855 -100.18 0.568747 -3914.15 ENERGY: 2707 3205.2118 4046.8519 5597.2964 12.7202 -110615.0036 4782.5805 0.0000 0.0000 0.0000 -92970.3428 0.0000 -92970.3428 -92970.3428 0.0000 -4239.8173 -4219.0022 369451.9076 -4239.8173 -4219.0022 LINE MINIMIZER BRACKET: DX 0.000371707 0.000743415 DU -1.15445 0.0239443 DUDX -3884.5 -1971.11 1868.68 PRESSURE: 2708 -4344.26 -40.4759 -101.337 -40.4759 -4429.01 3.86318 -101.337 3.86318 -3928.18 GPRESSURE: 2708 -4329.89 -44.4374 -101.112 -41.9338 -4410.13 2.13392 -99.2623 -0.0785619 -3912.36 ENERGY: 2708 3202.1469 4044.1347 5597.3236 12.7178 -110609.2611 4782.2331 0.0000 0.0000 0.0000 -92970.7051 0.0000 -92970.7051 -92970.7051 0.0000 -4233.8174 -4217.4586 369451.9076 -4233.8174 -4217.4586 LINE MINIMIZER BRACKET: DX 0.000365731 0.000377683 DU -0.338356 0.3623 DUDX -1971.11 -84.2518 1868.68 PRESSURE: 2709 -4344.86 -40.5083 -101.585 -40.5083 -4429.58 3.96567 -101.585 3.96567 -3928.7 GPRESSURE: 2709 -4330.01 -44.4054 -101.251 -41.969 -4410.27 2.19779 -99.362 -0.0128216 -3912.5 ENERGY: 2709 3202.4307 4044.3983 5597.3206 12.7176 -110609.8164 4782.2655 0.0000 0.0000 0.0000 -92970.6837 0.0000 -92970.6837 -92970.6837 0.0000 -4234.3826 -4217.5931 369451.9076 -4234.3826 -4217.5931 LINE MINIMIZER BRACKET: DX 0.000365731 3.77683e-05 DU -0.338356 0.0213545 DUDX -1971.11 -84.2518 110.891 PRESSURE: 2710 -4344.32 -40.477 -101.36 -40.477 -4429.07 3.87494 -101.36 3.87494 -3928.24 GPRESSURE: 2710 -4329.91 -44.4317 -101.125 -41.9353 -4410.14 2.14175 -99.2713 -0.0702022 -3912.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 3202.1750 4044.1610 5597.3233 12.7177 -110609.3196 4782.2363 0.0000 0.0000 0.0000 -92970.7062 0.0000 -92970.7062 -92970.7062 0.0000 -4233.8768 -4217.4753 369451.9076 -4233.8768 -4217.4753 LINE MINIMIZER BRACKET: DX 3.77683e-06 3.39915e-05 DU -0.00112723 0.0224817 DUDX -84.2518 -64.7559 110.891 PRESSURE: 2711 -4344.38 -40.4806 -101.385 -40.4806 -4429.12 3.88934 -101.385 3.88934 -3928.29 GPRESSURE: 2711 -4329.92 -44.4293 -101.139 -41.9389 -4410.15 2.15273 -99.2823 -0.0591918 -3912.39 ENERGY: 2711 3202.2004 4044.1846 5597.3230 12.7177 -110609.3685 4782.2392 0.0000 0.0000 0.0000 -92970.7035 0.0000 -92970.7035 -92970.7035 0.0000 -4233.9264 -4217.4861 369451.9076 -4233.9264 -4217.4861 LINE MINIMIZER BRACKET: DX 3.77683e-06 3.39915e-06 DU -0.00112723 0.00274423 DUDX -84.2518 -64.7559 -47.2083 PRESSURE: 2712 -4344.32 -40.477 -101.36 -40.477 -4429.07 3.87495 -101.36 3.87495 -3928.24 GPRESSURE: 2712 -4329.91 -44.4316 -101.125 -41.9353 -4410.14 2.14174 -99.2713 -0.0702026 -3912.38 ENERGY: 2712 3202.1750 4044.1610 5597.3233 12.7177 -110609.3195 4782.2363 0.0000 0.0000 0.0000 -92970.7062 0.0000 -92970.7062 -92970.7062 0.0000 -4233.8768 -4217.4753 369451.9076 -4233.8768 -4217.4753 LINE MINIMIZER REDUCING GRADIENT FROM 5069.73 TO 5.06973 PRESSURE: 2713 -4340.9 -40.53 -100.473 -40.53 -4422.67 4.68053 -100.473 4.68053 -3923.53 GPRESSURE: 2713 -4329.73 -42.9985 -100.014 -41.5785 -4409.05 2.0614 -98.267 -0.00362727 -3910.17 ENERGY: 2713 3200.3533 4045.9821 5597.2965 12.7178 -110611.1506 4782.4906 0.0000 0.0000 0.0000 -92972.3104 0.0000 -92972.3104 -92972.3104 0.0000 -4229.0312 -4216.3156 369451.9076 -4229.0312 -4216.3156 PRESSURE: 2714 -4337.85 -40.6693 -99.5206 -40.6693 -4416.57 5.44486 -99.5206 5.44486 -3919.22 GPRESSURE: 2714 -4329.65 -41.6488 -98.8266 -41.3045 -4407.97 1.95321 -97.194 0.0360193 -3908.09 ENERGY: 2714 3199.0037 4047.9635 5597.2762 12.7257 -110613.0519 4782.7862 0.0000 0.0000 0.0000 -92973.2966 0.0000 -92973.2966 -92973.2966 0.0000 -4224.5490 -4215.2361 369451.9076 -4224.5490 -4215.2361 PRESSURE: 2715 -4332.71 -40.9557 -97.7748 -40.9557 -4405.2 7.00081 -97.7748 7.00081 -3911.24 GPRESSURE: 2715 -4329.6 -38.9526 -96.5747 -40.7625 -4405.74 1.78681 -95.1677 0.164275 -3903.72 ENERGY: 2715 3197.7201 4052.4070 5597.2556 12.7650 -110616.7899 4783.5046 0.0000 0.0000 0.0000 -92973.1376 0.0000 -92973.1376 -92973.1376 0.0000 -4216.3836 -4213.0201 369451.9076 -4216.3836 -4213.0201 LINE MINIMIZER BRACKET: DX 0.000390157 0.000780314 DU -0.986291 0.159074 DUDX -3340.71 -1610.12 1856.32 PRESSURE: 2716 -4335.44 -40.7753 -98.7397 -40.7753 -4411.37 6.16428 -98.7397 6.16428 -3915.57 GPRESSURE: 2716 -4329.64 -40.4307 -97.8253 -41.0452 -4406.98 1.90421 -96.2929 0.117021 -3906.18 ENERGY: 2716 3198.2012 4049.8564 5597.2638 12.7393 -110614.7226 4783.0838 0.0000 0.0000 0.0000 -92973.5782 0.0000 -92973.5782 -92973.5782 0.0000 -4220.7952 -4214.2637 369451.9076 -4220.7952 -4214.2637 LINE MINIMIZER BRACKET: DX 0.00034631 0.000434004 DU -0.281591 0.440665 DUDX -1610.12 -72.4509 1856.32 PRESSURE: 2717 -4335.14 -40.8026 -98.6442 -40.8026 -4410.71 6.25558 -98.6442 6.25558 -3915.12 GPRESSURE: 2717 -4329.62 -40.2923 -97.7031 -41.0276 -4406.82 1.89926 -96.1837 0.128732 -3905.93 ENERGY: 2717 3198.1268 4050.1025 5597.2626 12.7414 -110614.9144 4783.1234 0.0000 0.0000 0.0000 -92973.5576 0.0000 -92973.5576 -92973.5576 0.0000 -4220.3223 -4214.1234 369451.9076 -4220.3223 -4214.1234 LINE MINIMIZER BRACKET: DX 0.00034631 4.34004e-05 DU -0.281591 0.0206188 DUDX -1610.12 -72.4509 120.301 PRESSURE: 2718 -4335.4 -40.7804 -98.7279 -40.7804 -4411.31 6.17244 -98.7279 6.17244 -3915.52 GPRESSURE: 2718 -4329.62 -40.4195 -97.8107 -41.0458 -4406.96 1.90291 -96.2798 0.117079 -3906.15 ENERGY: 2718 3198.1935 4049.8809 5597.2637 12.7395 -110614.7374 4783.0877 0.0000 0.0000 0.0000 -92973.5721 0.0000 -92973.5721 -92973.5721 0.0000 -4220.7430 -4214.2449 369451.9076 -4220.7430 -4214.2449 LINE MINIMIZER BRACKET: DX 0.00034631 4.34004e-06 DU -0.281591 0.00613433 DUDX -1610.12 -72.4509 -53.1778 PRESSURE: 2719 -4335.44 -40.7753 -98.7397 -40.7753 -4411.37 6.16428 -98.7397 6.16428 -3915.57 GPRESSURE: 2719 -4329.64 -40.4307 -97.8253 -41.0452 -4406.98 1.9042 -96.2929 0.117033 -3906.18 ENERGY: 2719 3198.2012 4049.8564 5597.2638 12.7393 -110614.7226 4783.0838 0.0000 0.0000 0.0000 -92973.5782 0.0000 -92973.5782 -92973.5782 0.0000 -4220.7952 -4214.2637 369451.9076 -4220.7952 -4214.2637 LINE MINIMIZER REDUCING GRADIENT FROM 5089.41 TO 5.08941 PRESSURE: 2720 -4325.51 -41.4653 -97.8823 -41.4653 -4402.73 6.48696 -97.8823 6.48696 -3906.2 GPRESSURE: 2720 -4327.77 -40.3869 -97.7422 -41.2568 -4406.83 1.96754 -96.5059 0.552146 -3905.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 3194.7325 4050.7859 5597.2396 12.7362 -110613.9252 4783.2145 0.0000 0.0000 0.0000 -92975.2165 0.0000 -92975.2165 -92975.2165 0.0000 -4211.4787 -4213.2866 369451.9076 -4211.4787 -4213.2866 PRESSURE: 2721 -4315.77 -42.1457 -96.9879 -42.1457 -4394.43 6.82729 -96.9879 6.82729 -3897.18 GPRESSURE: 2721 -4325.81 -40.3343 -97.6094 -41.4614 -4406.74 2.06011 -96.6708 1.01222 -3904.44 ENERGY: 2721 3191.6321 4051.8443 5597.2202 12.7360 -110613.1512 4783.3864 0.0000 0.0000 0.0000 -92976.3322 0.0000 -92976.3322 -92976.3322 0.0000 -4202.4612 -4212.3298 369451.9076 -4202.4612 -4212.3298 PRESSURE: 2722 -4297.42 -43.5142 -95.1533 -43.5142 -4378.67 7.49533 -95.1533 7.49533 -3880.05 GPRESSURE: 2722 -4322.19 -40.2399 -97.2893 -41.894 -4406.55 2.24961 -96.954 1.94138 -3902.84 ENERGY: 2722 3186.5366 4054.3475 5597.1962 12.7441 -110611.7296 4783.8565 0.0000 0.0000 0.0000 -92977.0486 0.0000 -92977.0486 -92977.0486 0.0000 -4185.3780 -4210.5274 369451.9076 -4185.3780 -4210.5274 PRESSURE: 2723 -4264.05 -46.1803 -91.4546 -46.1803 -4350.55 8.7223 -91.4546 8.7223 -3849.13 GPRESSURE: 2723 -4314.98 -40.0019 -96.5655 -42.7075 -4406.16 2.60577 -97.4273 3.75804 -3899.66 ENERGY: 2723 3180.7691 4060.8996 5597.2071 12.7943 -110608.9875 4785.3270 0.0000 0.0000 0.0000 -92971.9904 0.0000 -92971.9904 -92971.9904 0.0000 -4154.5774 -4206.9338 369451.9076 -4154.5774 -4206.9338 LINE MINIMIZER BRACKET: DX 0.000762275 0.00152455 DU -0.716376 5.05821 DUDX -2297.77 502.201 6135.26 PRESSURE: 2724 -4300.54 -43.2645 -95.4567 -43.2645 -4381.33 7.35763 -95.4567 7.35763 -3882.97 GPRESSURE: 2724 -4322.83 -40.2452 -97.3298 -41.8058 -4406.59 2.19178 -96.8872 1.7566 -3903.14 ENERGY: 2724 3187.3179 4053.8746 5597.1990 12.7419 -110611.9833 4783.7623 0.0000 0.0000 0.0000 -92977.0876 0.0000 -92977.0876 -92977.0876 0.0000 -4188.2809 -4210.8500 369451.9076 -4188.2809 -4210.8500 LINE MINIMIZER BRACKET: DX 0.000629536 0.000132739 DU -0.755413 0.0390367 DUDX -2297.77 14.0019 502.201 PRESSURE: 2725 -4302.02 -43.1529 -95.626 -43.1529 -4382.62 7.32424 -95.626 7.32424 -3884.35 GPRESSURE: 2725 -4323.12 -40.2559 -97.3745 -41.7726 -4406.61 2.19718 -96.88 1.70018 -3903.26 ENERGY: 2725 3187.7041 4053.6557 5597.2005 12.7410 -110612.0976 4783.7195 0.0000 0.0000 0.0000 -92977.0768 0.0000 -92977.0768 -92977.0768 0.0000 -4189.6628 -4210.9966 369451.9076 -4189.6628 -4210.9966 LINE MINIMIZER BRACKET: DX 6.29536e-05 0.000132739 DU -0.0107892 0.0390367 DUDX -217.486 14.0019 502.201 PRESSURE: 2726 -4300.68 -43.2464 -95.477 -43.2464 -4381.46 7.3536 -95.477 7.3536 -3883.11 GPRESSURE: 2726 -4322.86 -40.2395 -97.3374 -41.7953 -4406.58 2.19144 -96.89 1.74997 -3903.15 ENERGY: 2726 3187.3561 4053.8525 5597.1991 12.7418 -110611.9929 4783.7580 0.0000 0.0000 0.0000 -92977.0854 0.0000 -92977.0854 -92977.0854 0.0000 -4188.4168 -4210.8627 369451.9076 -4188.4168 -4210.8627 LINE MINIMIZER BRACKET: DX 6.29536e-06 0.000132739 DU -0.00223714 0.0390367 DUDX -9.17403 14.0019 502.201 PRESSURE: 2727 -4300.55 -43.2634 -95.4581 -43.2634 -4381.35 7.35705 -95.4581 7.35705 -3882.98 GPRESSURE: 2727 -4322.83 -40.2453 -97.3299 -41.8054 -4406.59 2.19158 -96.8868 1.7558 -3903.14 ENERGY: 2727 3187.3217 4053.8723 5597.1990 12.7419 -110611.9845 4783.7619 0.0000 0.0000 0.0000 -92977.0876 0.0000 -92977.0876 -92977.0876 0.0000 -4188.2946 -4210.8514 369451.9076 -4188.2946 -4210.8514 LINE MINIMIZER BRACKET: DX 6.29536e-07 0.000132739 DU -5.8687e-05 0.0390367 DUDX 11.6868 14.0019 502.201 PRESSURE: 2728 -4300.54 -43.2645 -95.4567 -43.2645 -4381.33 7.35763 -95.4567 7.35763 -3882.97 GPRESSURE: 2728 -4322.83 -40.2452 -97.3298 -41.8058 -4406.59 2.19178 -96.8872 1.7566 -3903.14 ENERGY: 2728 3187.3179 4053.8746 5597.1990 12.7419 -110611.9834 4783.7623 0.0000 0.0000 0.0000 -92977.0876 0.0000 -92977.0876 -92977.0876 0.0000 -4188.2809 -4210.8500 369451.9076 -4188.2809 -4210.8500 LINE MINIMIZER REDUCING GRADIENT FROM 6405.32 TO 6.40532 PRESSURE: 2729 -4300.55 -41.3979 -96.6405 -41.3979 -4381.09 8.86819 -96.6405 8.86819 -3884.7 GPRESSURE: 2729 -4323.96 -39.3469 -96.1533 -41.8436 -4403.86 4.98156 -96.2657 5.07241 -3905.95 ENERGY: 2729 3187.4291 4055.7884 5597.0735 12.7336 -110617.5040 4784.2480 0.0000 0.0000 0.0000 -92980.2314 0.0000 -92980.2314 -92980.2314 0.0000 -4188.7813 -4211.2589 369451.9076 -4188.7813 -4211.2589 PRESSURE: 2730 -4301.95 -39.5211 -97.7982 -39.5211 -4382.22 10.3669 -97.7982 10.3669 -3887.88 GPRESSURE: 2730 -4325.06 -38.4524 -94.9243 -41.8807 -4401.11 7.76473 -95.5728 8.37613 -3908.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 3189.0829 4058.2612 5596.9727 12.7455 -110623.0585 4784.9539 0.0000 0.0000 0.0000 -92981.0424 0.0000 -92981.0424 -92981.0424 0.0000 -4190.6841 -4211.6418 369451.9076 -4190.6841 -4211.6418 PRESSURE: 2731 -4309.22 -35.8924 -100.162 -35.8924 -4388.25 13.3254 -100.162 13.3254 -3898.66 GPRESSURE: 2731 -4327.42 -36.8154 -92.4117 -42.1167 -4395.16 13.3006 -94.1468 14.9599 -3914.44 ENERGY: 2731 3197.0371 4064.8831 5596.8453 12.8297 -110634.3149 4787.0680 0.0000 0.0000 0.0000 -92975.6517 0.0000 -92975.6517 -92975.6517 0.0000 -4198.7106 -4212.3383 369451.9076 -4198.7106 -4212.3383 LINE MINIMIZER BRACKET: DX 0.000664825 0.00132965 DU -0.811007 5.39067 DUDX -2958.33 508.053 7516.94 PRESSURE: 2732 -4301.68 -39.7838 -97.6117 -39.7838 -4381.95 10.1631 -97.6117 10.1631 -3887.29 GPRESSURE: 2732 -4324.92 -38.5705 -95.0917 -41.8598 -4401.5 7.36997 -95.6606 7.90662 -3908.31 ENERGY: 2732 3188.7429 4057.8626 5596.9860 12.7425 -110622.2301 4784.8359 0.0000 0.0000 0.0000 -92981.0602 0.0000 -92981.0602 -92981.0602 0.0000 -4190.3066 -4211.5773 369451.9076 -4190.3066 -4211.5773 LINE MINIMIZER BRACKET: DX 0.000567088 9.7737e-05 DU -0.828844 0.0178365 DUDX -2958.33 -2.88884 508.053 LINE MINIMIZER REDUCING GRADIENT FROM 5935.24 TO 5.93524 PRESSURE: 2733 -4319.69 -37.9969 -98.446 -37.9969 -4403.8 6.10349 -98.446 6.10349 -3904.45 GPRESSURE: 2733 -4329.43 -36.8648 -95.2158 -40.9524 -4410.72 3.89323 -96.5871 5.35497 -3910.43 ENERGY: 2733 3193.9970 4057.8081 5596.8196 12.7485 -110631.0196 4786.0217 0.0000 0.0000 0.0000 -92983.6246 0.0000 -92983.6246 -92983.6246 0.0000 -4209.3133 -4216.8607 369451.9076 -4209.3133 -4216.8607 PRESSURE: 2734 -4339.18 -36.1639 -99.2709 -36.1639 -4427.02 2.0412 -99.2709 2.0412 -3923.1 GPRESSURE: 2734 -4334.07 -35.1246 -95.289 -40.0009 -4419.99 0.413355 -97.4754 2.80215 -3912.65 ENERGY: 2734 3201.3849 4058.3852 5596.6843 12.7870 -110639.8676 4787.4100 0.0000 0.0000 0.0000 -92983.2162 0.0000 -92983.2162 -92983.2162 0.0000 -4229.7672 -4222.2361 369451.9076 -4229.7672 -4222.2361 LINE MINIMIZER BRACKET: DX 0.000687041 0.000687041 DU -2.5644 0.408458 DUDX -5935.24 -1630.66 2690.32 PRESSURE: 2735 -4326.66 -37.3273 -98.7483 -37.3273 -4412.16 4.60482 -98.7483 4.60482 -3911.18 GPRESSURE: 2735 -4331.11 -36.2273 -95.2463 -40.6059 -4414.13 2.60871 -96.9145 4.40951 -3911.31 ENERGY: 2735 3196.4562 4057.9463 5596.7664 12.7589 -110634.2826 4786.5064 0.0000 0.0000 0.0000 -92983.8484 0.0000 -92983.8484 -92983.8484 0.0000 -4216.6694 -4218.8482 369451.9076 -4216.6694 -4218.8482 LINE MINIMIZER BRACKET: DX 0.00025174 0.000435301 DU -0.223775 0.632233 DUDX -1630.66 -49.4551 2690.32 PRESSURE: 2736 -4327.87 -37.1963 -98.793 -37.1963 -4413.6 4.36574 -98.793 4.36574 -3912.33 GPRESSURE: 2736 -4331.38 -36.103 -95.244 -40.5302 -4414.69 2.40611 -96.9647 4.2669 -3911.42 ENERGY: 2736 3196.9105 4057.9787 5596.7576 12.7611 -110634.8191 4786.5930 0.0000 0.0000 0.0000 -92983.8181 0.0000 -92983.8181 -92983.8181 0.0000 -4217.9313 -4219.1637 369451.9076 -4217.9313 -4219.1637 LINE MINIMIZER BRACKET: DX 0.00025174 4.35301e-05 DU -0.223775 0.030279 DUDX -1630.66 -49.4551 224.264 PRESSURE: 2737 -4326.78 -37.3152 -98.7567 -37.3152 -4412.31 4.58309 -98.7567 4.58309 -3911.3 GPRESSURE: 2737 -4331.13 -36.2159 -95.2499 -40.5994 -4414.19 2.59069 -96.923 4.39813 -3911.32 ENERGY: 2737 3196.5013 4057.9494 5596.7655 12.7591 -110634.3384 4786.5150 0.0000 0.0000 0.0000 -92983.8481 0.0000 -92983.8481 -92983.8481 0.0000 -4216.7975 -4218.8821 369451.9076 -4216.7975 -4218.8821 LINE MINIMIZER BRACKET: DX 0.00025174 4.35301e-06 DU -0.223775 0.000331868 DUDX -1630.66 -49.4551 -22.0917 PRESSURE: 2738 -4326.66 -37.3273 -98.7483 -37.3273 -4412.16 4.60482 -98.7483 4.60482 -3911.18 GPRESSURE: 2738 -4331.11 -36.2273 -95.2464 -40.6059 -4414.13 2.60871 -96.9145 4.40951 -3911.31 ENERGY: 2738 3196.4562 4057.9463 5596.7664 12.7589 -110634.2826 4786.5064 0.0000 0.0000 0.0000 -92983.8484 0.0000 -92983.8484 -92983.8484 0.0000 -4216.6694 -4218.8482 369451.9076 -4216.6694 -4218.8482 LINE MINIMIZER REDUCING GRADIENT FROM 5318.21 TO 5.31821 PRESSURE: 2739 -4331.22 -38.6385 -97.1097 -38.6385 -4413.42 4.94383 -97.1097 4.94383 -3913.28 GPRESSURE: 2739 -4332.65 -37.3672 -94.9791 -41.4843 -4414.12 2.65266 -96.8067 4.31333 -3910.6 ENERGY: 2739 3196.8137 4055.7952 5596.7019 12.7810 -110634.3653 4786.8970 0.0000 0.0000 0.0000 -92985.3765 0.0000 -92985.3765 -92985.3765 0.0000 -4219.3086 -4219.1237 369451.9076 -4219.3086 -4219.1237 PRESSURE: 2740 -4336.19 -39.9636 -95.4848 -39.9636 -4415.04 5.27308 -95.4848 5.27308 -3915.77 GPRESSURE: 2740 -4334.29 -38.5233 -94.7133 -42.3796 -4414.16 2.69486 -96.7061 4.2104 -3909.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 3197.6213 4053.7954 5596.6431 12.8068 -110634.5244 4787.3287 0.0000 0.0000 0.0000 -92986.3291 0.0000 -92986.3291 -92986.3291 0.0000 -4222.3352 -4219.4791 369451.9076 -4222.3352 -4219.4791 PRESSURE: 2741 -4347.18 -42.6163 -92.2433 -42.6163 -4419.19 5.86997 -92.2433 5.86997 -3921.68 GPRESSURE: 2741 -4337.69 -40.8422 -94.1701 -44.1792 -4414.27 2.73888 -96.4815 3.96165 -3908.73 ENERGY: 2741 3200.5876 4050.2502 5596.5426 12.8692 -110634.8820 4788.3186 0.0000 0.0000 0.0000 -92986.3138 0.0000 -92986.3138 -92986.3138 0.0000 -4229.3490 -4220.2313 369451.9076 -4229.3490 -4220.2313 LINE MINIMIZER BRACKET: DX 0.000357871 0.000715743 DU -0.952557 0.0152383 DUDX -3540.8 -1761.23 1806.83 PRESSURE: 2742 -4341.44 -41.2804 -93.8607 -41.2804 -4416.94 5.54019 -93.8607 5.54019 -3918.52 GPRESSURE: 2742 -4335.95 -39.6731 -94.4257 -43.2727 -4414.22 2.68583 -96.5763 4.05631 -3909.34 ENERGY: 2742 3198.8615 4051.9683 5596.5906 12.8358 -110634.6874 4787.7964 0.0000 0.0000 0.0000 -92986.6349 0.0000 -92986.6349 -92986.6349 0.0000 -4225.6331 -4219.8354 369451.9076 -4225.6331 -4219.8354 LINE MINIMIZER BRACKET: DX 0.000353597 0.000362146 DU -0.305785 0.321023 DUDX -1761.23 -0.171542 1806.83 LINE MINIMIZER REDUCING GRADIENT FROM 4718.68 TO 4.71868 PRESSURE: 2743 -4336.01 -40.6834 -94.0636 -40.6834 -4413.52 4.46575 -94.0636 4.46575 -3915.47 GPRESSURE: 2743 -4333.24 -39.7371 -94.8013 -43.1162 -4413.39 2.07857 -96.886 3.18297 -3908.91 ENERGY: 2743 3197.1102 4048.6838 5596.5674 12.8325 -110631.3311 4788.0088 0.0000 0.0000 0.0000 -92988.1285 0.0000 -92988.1285 -92988.1285 0.0000 -4221.6691 -4218.5118 369451.9076 -4221.6691 -4218.5118 PRESSURE: 2744 -4330.8 -40.0962 -94.2154 -40.0962 -4410.32 3.45045 -94.2154 3.45045 -3912.74 GPRESSURE: 2744 -4330.47 -39.8152 -95.1246 -42.9725 -4412.52 1.52998 -97.1422 2.37079 -3908.52 ENERGY: 2744 3195.7060 4045.5227 5596.5489 12.8319 -110627.9599 4788.2553 0.0000 0.0000 0.0000 -92989.0952 0.0000 -92989.0952 -92989.0952 0.0000 -4217.9549 -4217.1735 369451.9076 -4217.9549 -4217.1735 PRESSURE: 2745 -4321.51 -38.9633 -94.5305 -38.9633 -4404.99 1.30787 -94.5305 1.30787 -3908.14 GPRESSURE: 2745 -4325.27 -40.0321 -95.7703 -42.75 -4411.1 0.32199 -97.6505 0.639754 -3907.79 ENERGY: 2745 3193.9396 4039.5711 5596.5262 12.8389 -110621.4349 4788.8530 0.0000 0.0000 0.0000 -92989.7061 0.0000 -92989.7061 -92989.7061 0.0000 -4211.5470 -4214.7222 369451.9076 -4211.5470 -4214.7222 PRESSURE: 2746 -4306.15 -36.6227 -95.161 -36.6227 -4397.16 -2.97124 -95.161 -2.97124 -3902.31 GPRESSURE: 2746 -4314.86 -40.4447 -97.0103 -42.2898 -4408.01 -2.04449 -98.6241 -2.77263 -3906.5 ENERGY: 2746 3194.5877 4029.1516 5596.5380 12.8857 -110608.3709 4790.4874 0.0000 0.0000 0.0000 -92984.7206 0.0000 -92984.7206 -92984.7206 0.0000 -4201.8738 -4209.7872 369451.9076 -4201.8738 -4209.7872 LINE MINIMIZER BRACKET: DX 0.000741679 0.00148336 DU -0.610942 4.98555 DUDX -2033.93 660.812 6092.13 PRESSURE: 2747 -4323.48 -39.2166 -94.4742 -39.2166 -4406.1 1.76394 -94.4742 1.76394 -3909.05 GPRESSURE: 2747 -4326.42 -39.9814 -95.6417 -42.798 -4411.43 0.569305 -97.553 1.00024 -3907.93 ENERGY: 2747 3194.2124 4040.8530 5596.5296 12.8364 -110622.8816 4788.7077 0.0000 0.0000 0.0000 -92989.7426 0.0000 -92989.7426 -92989.7426 0.0000 -4212.8761 -4215.2626 369451.9076 -4212.8761 -4215.2626 LINE MINIMIZER BRACKET: DX 0.000576608 0.000165071 DU -0.647426 0.0364841 DUDX -2033.93 59.8835 660.812 PRESSURE: 2748 -4324.14 -39.2936 -94.4579 -39.2936 -4406.44 1.92346 -94.4579 1.92346 -3909.35 GPRESSURE: 2748 -4326.78 -39.9533 -95.6012 -42.8045 -4411.49 0.65641 -97.5215 1.12834 -3907.96 ENERGY: 2748 3194.3239 4041.3065 5596.5310 12.8357 -110623.3478 4788.6586 0.0000 0.0000 0.0000 -92989.6921 0.0000 -92989.6921 -92989.6921 0.0000 -4213.3116 -4215.4111 369451.9076 -4213.3116 -4215.4111 LINE MINIMIZER BRACKET: DX 5.76608e-05 0.000165071 DU -0.0505141 0.0364841 DUDX -149.868 59.8835 660.812 PRESSURE: 2749 -4323.54 -39.2259 -94.4746 -39.2259 -4406.14 1.77665 -94.4746 1.77665 -3909.06 GPRESSURE: 2749 -4326.46 -39.9801 -95.6399 -42.8005 -4411.44 0.57483 -97.5519 1.01014 -3907.92 ENERGY: 2749 3194.2232 4040.8982 5596.5297 12.8364 -110622.9259 4788.7027 0.0000 0.0000 0.0000 -92989.7357 0.0000 -92989.7357 -92989.7357 0.0000 -4212.9168 -4215.2748 369451.9076 -4212.9168 -4215.2748 LINE MINIMIZER BRACKET: DX 5.76608e-06 0.000165071 DU -0.00689047 0.0364841 DUDX 38.9061 59.8835 660.812 PRESSURE: 2750 -4323.48 -39.2166 -94.4742 -39.2166 -4406.1 1.76394 -94.4742 1.76394 -3909.05 GPRESSURE: 2750 -4326.42 -39.9814 -95.6417 -42.798 -4411.43 0.56931 -97.553 1.00023 -3907.93 TIMING: 2750 CPU: 31.011, 0.0110482/step Wall: 31.011, 0.0110482/step, 0.00383619 hours remaining, 3815.773438 MB of memory 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 3194.2124 4040.8530 5596.5296 12.8364 -110622.8816 4788.7077 0.0000 0.0000 0.0000 -92989.7426 0.0000 -92989.7426 -92989.7426 0.0000 -4212.8761 -4215.2626 369451.9076 -4212.8761 -4215.2626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 LINE MINIMIZER REDUCING GRADIENT FROM 6190.86 TO 6.19086 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 -4330.71 -40.3312 -93.6662 -40.3312 -4411.29 3.41988 -93.6662 3.41988 -3911.48 GPRESSURE: 2751 -4329.08 -41.8886 -93.6324 -44.7055 -4411.08 4.58678 -95.5579 4.70508 -3903.79 ENERGY: 2751 3195.9991 4036.0309 5596.4586 12.8039 -110623.2600 4789.5369 0.0000 0.0000 0.0000 -92992.4305 0.0000 -92992.4305 -92992.4305 0.0000 -4217.8253 -4214.6486 369451.9076 -4217.8253 -4214.6486 PRESSURE: 2752 -4339.56 -41.4704 -92.9843 -41.4704 -4417.92 5.05952 -92.9843 5.05952 -3915.53 GPRESSURE: 2752 -4331.95 -43.8447 -91.7076 -46.6597 -4410.84 8.59817 -93.6473 8.41238 -3899.91 ENERGY: 2752 3199.4916 4031.7972 5596.4094 12.7896 -110623.8306 4790.5455 0.0000 0.0000 0.0000 -92992.7973 0.0000 -92992.7973 -92992.7973 0.0000 -4224.3408 -4214.2337 369451.9076 -4224.3408 -4214.2337 PRESSURE: 2753 -4361.82 -43.6933 -91.732 -43.6933 -4434.89 8.35602 -91.732 8.35602 -3927.48 GPRESSURE: 2753 -4337.97 -47.7591 -87.8397 -50.5862 -4410.08 16.6406 -89.8097 15.8703 -3891.89 ENERGY: 2753 3211.6158 4025.0994 5596.3759 12.8153 -110624.9346 4793.1383 0.0000 0.0000 0.0000 -92985.8898 0.0000 -92985.8898 -92985.8898 0.0000 -4241.3955 -4213.3124 369451.9076 -4241.3955 -4213.3124 LINE MINIMIZER BRACKET: DX 0.000633714 0.00126743 DU -0.366769 6.90745 DUDX -2356 1498.95 9289.47 PRESSURE: 2754 -4336.2 -41.0354 -93.2531 -41.0354 -4415.33 4.46723 -93.2531 4.46723 -3913.89 GPRESSURE: 2754 -4330.91 -43.1111 -92.4307 -45.9319 -4410.87 7.14944 -94.364 7.06888 -3901.29 ENERGY: 2754 3198.0348 4033.2565 5596.4246 12.7927 -110623.5999 4790.1605 0.0000 0.0000 0.0000 -92992.9308 0.0000 -92992.9308 -92992.9308 0.0000 -4221.8077 -4214.3600 369451.9076 -4221.8077 -4214.3600 LINE MINIMIZER BRACKET: DX 0.00040512 0.000228594 DU -0.500303 0.133534 DUDX -2356 105.792 1498.95 PRESSURE: 2755 -4335.64 -40.9508 -93.2914 -40.9508 -4414.92 4.34947 -93.2914 4.34947 -3913.62 GPRESSURE: 2755 -4330.74 -42.9736 -92.548 -45.794 -4410.91 6.87877 -94.4815 6.82055 -3901.54 ENERGY: 2755 3197.7999 4033.5231 5596.4276 12.7934 -110623.5749 4790.0948 0.0000 0.0000 0.0000 -92992.9361 0.0000 -92992.9361 -92992.9361 0.0000 -4221.3938 -4214.3988 369451.9076 -4221.3938 -4214.3988 LINE MINIMIZER BRACKET: DX 0.000364608 4.0512e-05 DU -0.505639 0.00533544 DUDX -2356 -140.753 105.792 PRESSURE: 2756 -4335.78 -40.9835 -93.2932 -40.9835 -4415.01 4.38275 -93.2932 4.38275 -3913.68 GPRESSURE: 2756 -4330.79 -43.0193 -92.5294 -45.8401 -4410.89 6.95168 -94.4631 6.8881 -3901.46 ENERGY: 2756 3197.8599 4033.4540 5596.4268 12.7932 -110623.5699 4790.1117 0.0000 0.0000 0.0000 -92992.9242 0.0000 -92992.9242 -92992.9242 0.0000 -4221.4882 -4214.3770 369451.9076 -4221.4882 -4214.3770 LINE MINIMIZER BRACKET: DX 0.000364608 1.04645e-05 DU -0.505639 0.0119134 DUDX -2356 -140.753 -77.0082 PRESSURE: 2757 -4335.64 -40.9508 -93.2915 -40.9508 -4414.92 4.34947 -93.2915 4.34947 -3913.62 GPRESSURE: 2757 -4330.74 -42.9736 -92.548 -45.7939 -4410.91 6.87877 -94.4815 6.82055 -3901.54 ENERGY: 2757 3197.7999 4033.5231 5596.4276 12.7934 -110623.5749 4790.0948 0.0000 0.0000 0.0000 -92992.9361 0.0000 -92992.9361 -92992.9361 0.0000 -4221.3938 -4214.3988 369451.9076 -4221.3938 -4214.3988 LINE MINIMIZER REDUCING GRADIENT FROM 5851.64 TO 5.85164 PRESSURE: 2758 -4352.84 -44.0785 -93.1122 -44.0785 -4430.94 1.34694 -93.1122 1.34694 -3932.57 GPRESSURE: 2758 -4332.86 -45.4369 -91.9332 -48.3572 -4413.77 3.88863 -93.5432 3.05426 -3906.06 ENERGY: 2758 3203.9140 4033.3010 5596.3512 12.7568 -110633.3529 4791.3906 0.0000 0.0000 0.0000 -92995.6393 0.0000 -92995.6393 -92995.6393 0.0000 -4238.7850 -4217.5643 369451.9076 -4238.7850 -4217.5643 PRESSURE: 2759 -4371.58 -47.1078 -92.9471 -47.1078 -4448.18 -1.70996 -92.9471 -1.70996 -3952.73 GPRESSURE: 2759 -4335.18 -47.825 -91.3109 -50.8504 -4416.59 0.854827 -92.6059 -0.751888 -3910.51 ENERGY: 2759 3211.6822 4033.6482 5596.2938 12.7339 -110643.1643 4792.8532 0.0000 0.0000 0.0000 -92995.9530 0.0000 -92995.9530 -92995.9530 0.0000 -4257.4961 -4220.7618 369451.9076 -4257.4961 -4220.7618 PRESSURE: 2760 -4413.11 -53.1224 -92.6768 -53.1224 -4486.31 -7.91745 -92.6768 -7.91745 -3997.06 GPRESSURE: 2760 -4339.81 -52.6306 -90.0682 -55.8308 -4422.15 -5.26808 -90.7194 -8.42376 -3919.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 3232.1909 4036.0517 5596.2359 12.7292 -110662.8656 4796.3139 0.0000 0.0000 0.0000 -92989.3440 0.0000 -92989.3440 -92989.3440 0.0000 -4298.8244 -4227.1845 369451.9076 -4298.8244 -4227.1845 LINE MINIMIZER BRACKET: DX 0.000659457 0.00131891 DU -0.313746 6.60902 DUDX -2288.54 1287.62 8496.94 PRESSURE: 2761 -4364.6 -45.9894 -93.0152 -45.9894 -4441.73 -0.56347 -93.0152 -0.56347 -3945.21 GPRESSURE: 2761 -4334.35 -46.9401 -91.5454 -49.9232 -4415.55 1.98985 -92.9588 0.666874 -3908.88 ENERGY: 2761 3208.6542 4033.4555 5596.3126 12.7407 -110639.5818 4792.2994 0.0000 0.0000 0.0000 -92996.1195 0.0000 -92996.1195 -92996.1195 0.0000 -4250.5158 -4219.5957 369451.9076 -4250.5158 -4219.5957 LINE MINIMIZER BRACKET: DX 0.00041869 0.000240767 DU -0.480214 0.166468 DUDX -2288.54 -19.7209 1287.62 PRESSURE: 2762 -4365.3 -46.1155 -93.0082 -46.1155 -4442.37 -0.672635 -93.0082 -0.672635 -3945.95 GPRESSURE: 2762 -4334.45 -47.0426 -91.5212 -50.0304 -4415.65 1.88188 -92.9227 0.530463 -3909.03 ENERGY: 2762 3208.9471 4033.4713 5596.3106 12.7399 -110639.9393 4792.3537 0.0000 0.0000 0.0000 -92996.1166 0.0000 -92996.1166 -92996.1166 0.0000 -4251.2054 -4219.7110 369451.9076 -4251.2054 -4219.7110 LINE MINIMIZER BRACKET: DX 0.00041869 2.40767e-05 DU -0.480214 0.00284734 DUDX -2288.54 -19.7209 110.848 PRESSURE: 2763 -4364.67 -45.9989 -93.0138 -45.9989 -4441.8 -0.571751 -93.0138 -0.571751 -3945.29 GPRESSURE: 2763 -4334.36 -46.9473 -91.5423 -49.9308 -4415.56 1.98186 -92.9548 0.655921 -3908.9 ENERGY: 2763 3208.6834 4033.4570 5596.3124 12.7406 -110639.6174 4792.3048 0.0000 0.0000 0.0000 -92996.1192 0.0000 -92996.1192 -92996.1192 0.0000 -4250.5845 -4219.6072 369451.9076 -4250.5845 -4219.6072 LINE MINIMIZER BRACKET: DX 0.00041869 2.40767e-06 DU -0.480214 0.000268743 DUDX -2288.54 -19.7209 -6.6713 PRESSURE: 2764 -4364.6 -45.9894 -93.0152 -45.9894 -4441.73 -0.563471 -93.0152 -0.563471 -3945.21 GPRESSURE: 2764 -4334.35 -46.9401 -91.5454 -49.9232 -4415.55 1.98985 -92.9589 0.66687 -3908.88 ENERGY: 2764 3208.6542 4033.4555 5596.3126 12.7407 -110639.5818 4792.2994 0.0000 0.0000 0.0000 -92996.1195 0.0000 -92996.1195 -92996.1195 0.0000 -4250.5158 -4219.5957 369451.9076 -4250.5158 -4219.5957 LINE MINIMIZER REDUCING GRADIENT FROM 5033.04 TO 5.03304 PRESSURE: 2765 -4360.52 -46.1074 -93.931 -46.1074 -4435.25 1.47455 -93.931 1.47455 -3944.17 GPRESSURE: 2765 -4331.77 -46.0717 -92.2392 -48.3028 -4410.55 2.15718 -93.4086 1.16278 -3911.97 ENERGY: 2765 3207.4760 4035.1433 5596.2123 12.6702 -110643.4465 4793.3427 0.0000 0.0000 0.0000 -92998.6020 0.0000 -92998.6020 -92998.6020 0.0000 -4246.6469 -4218.0970 369451.9076 -4246.6469 -4218.0970 PRESSURE: 2766 -4357.65 -46.1519 -94.8749 -46.1519 -4429.85 3.5366 -94.8749 3.5366 -3944.27 GPRESSURE: 2766 -4329.25 -45.1475 -92.951 -46.6155 -4405.52 2.3731 -93.8742 1.69388 -3915.11 ENERGY: 2766 3207.6231 4037.2819 5596.1306 12.6113 -110647.3511 4794.5350 0.0000 0.0000 0.0000 -92999.1692 0.0000 -92999.1692 -92999.1692 0.0000 -4243.9237 -4216.6264 369451.9076 -4243.9237 -4216.6264 PRESSURE: 2767 -4355.53 -46.2249 -96.7856 -46.2249 -4422.61 7.45201 -96.7856 7.45201 -3948.01 GPRESSURE: 2767 -4324.33 -43.3254 -94.3958 -43.2331 -4395.72 2.63524 -94.8108 2.6086 -3921.67 ENERGY: 2767 3211.8956 4042.9122 5596.0229 12.5285 -110655.4313 4797.3963 0.0000 0.0000 0.0000 -92994.6758 0.0000 -92994.6758 -92994.6758 0.0000 -4242.0462 -4213.9067 369451.9076 -4242.0462 -4213.9067 LINE MINIMIZER BRACKET: DX 0.000692621 0.00138524 DU -0.567102 4.49332 DUDX -2299.75 441.497 5962.07 PRESSURE: 2768 -4358.09 -46.1511 -94.7369 -46.1511 -4430.71 3.18171 -94.7369 3.18171 -3944.19 GPRESSURE: 2768 -4329.71 -45.3171 -92.854 -46.9179 -4406.39 2.34065 -93.8205 1.60654 -3914.58 ENERGY: 2768 3207.5016 4036.8748 5596.1435 12.6208 -110646.6749 4794.3151 0.0000 0.0000 0.0000 -92999.2191 0.0000 -92999.2191 -92999.2191 0.0000 -4244.3293 -4216.8923 369451.9076 -4244.3293 -4216.8923 LINE MINIMIZER BRACKET: DX 0.000571302 0.000121319 DU -0.617065 0.0499634 DUDX -2299.75 -39.2932 441.497 PRESSURE: 2769 -4358.05 -46.1535 -94.7468 -46.1535 -4430.63 3.22508 -94.7468 3.22508 -3944.2 GPRESSURE: 2769 -4329.67 -45.3025 -92.8595 -46.8902 -4406.31 2.35249 -93.8216 1.6234 -3914.63 ENERGY: 2769 3207.5119 4036.9149 5596.1422 12.6198 -110646.7455 4794.3369 0.0000 0.0000 0.0000 -92999.2198 0.0000 -92999.2198 -92999.2198 0.0000 -4244.2903 -4216.8687 369451.9076 -4244.2903 -4216.8687 LINE MINIMIZER BRACKET: DX 1.21319e-05 0.000109187 DU -0.000652089 0.0506155 DUDX -39.2932 8.81663 441.497 PRESSURE: 2770 -4358.05 -46.1526 -94.7468 -46.1526 -4430.64 3.21866 -94.7468 3.21866 -3944.2 GPRESSURE: 2770 -4329.67 -45.3032 -92.8598 -46.8925 -4406.32 2.34919 -93.8226 1.61987 -3914.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 3207.5109 4036.9108 5596.1424 12.6199 -110646.7411 4794.3347 0.0000 0.0000 0.0000 -92999.2225 0.0000 -92999.2225 -92999.2225 0.0000 -4244.2971 -4216.8740 369451.9076 -4244.2971 -4216.8740 LINE MINIMIZER BRACKET: DX 1.09187e-05 1.21319e-06 DU -0.00336227 0.00271018 DUDX -39.2932 4.00099 8.81663 LINE MINIMIZER REDUCING GRADIENT FROM 5581.23 TO 5.58123 PRESSURE: 2771 -4338.43 -46.8761 -95.8028 -46.8761 -4415.3 2.21052 -95.8028 2.21052 -3917.81 GPRESSURE: 2771 -4327.98 -45.2018 -94.1959 -46.8188 -4407.42 1.48713 -94.819 0.850941 -3907.24 ENERGY: 2771 3199.8240 4040.1219 5595.9859 12.6166 -110645.6247 4795.2351 0.0000 0.0000 0.0000 -93001.8412 0.0000 -93001.8412 -93001.8412 0.0000 -4223.8477 -4214.2141 369451.9076 -4223.8477 -4214.2141 PRESSURE: 2772 -4320.16 -47.6462 -96.8928 -47.6462 -4401.11 1.11091 -96.8928 1.11091 -3892.66 GPRESSURE: 2772 -4326.31 -45.1783 -95.5668 -46.7978 -4408.45 0.536117 -95.8471 0.00889271 -3899.94 ENERGY: 2772 3193.4897 4043.7701 5595.8481 12.6249 -110644.5534 4796.3033 0.0000 0.0000 0.0000 -93002.5174 0.0000 -93002.5174 -93002.5174 0.0000 -4204.6437 -4211.5667 369451.9076 -4204.6437 -4211.5667 PRESSURE: 2773 -4287.99 -48.8715 -98.874 -48.8715 -4376.33 -1.22339 -98.874 -1.22339 -3846.02 GPRESSURE: 2773 -4323.41 -44.85 -98.1198 -46.4592 -4410.49 -1.47652 -97.6863 -1.77965 -3885.44 ENERGY: 2773 3184.8897 4052.3786 5595.6288 12.6767 -110642.7131 4798.9801 0.0000 0.0000 0.0000 -92998.1592 0.0000 -92998.1592 -92998.1592 0.0000 -4170.1145 -4206.4490 369451.9076 -4170.1145 -4206.4490 LINE MINIMIZER BRACKET: DX 0.000645853 0.00129171 DU -0.676205 4.35818 DUDX -2616.93 361.629 6380.89 PRESSURE: 2774 -4322.44 -47.5409 -96.7592 -47.5409 -4402.86 1.25292 -96.7592 1.25292 -3895.82 GPRESSURE: 2774 -4326.53 -45.1752 -95.399 -46.7946 -4408.32 0.659603 -95.7199 0.117723 -3900.87 ENERGY: 2774 3194.2271 4043.2773 5595.8647 12.6232 -110644.6900 4796.1565 0.0000 0.0000 0.0000 -93002.5412 0.0000 -93002.5412 -93002.5412 0.0000 -4207.0411 -4211.9081 369451.9076 -4207.0411 -4211.9081 LINE MINIMIZER BRACKET: DX 0.00056295 8.29033e-05 DU -0.70002 0.0238151 DUDX -2616.93 -21.6472 361.629 PRESSURE: 2775 -4322.2 -47.5521 -96.7704 -47.5521 -4402.67 1.23355 -96.7704 1.23355 -3895.5 GPRESSURE: 2775 -4326.5 -45.1758 -95.414 -46.7956 -4408.32 0.642093 -95.7309 0.101729 -3900.78 ENERGY: 2775 3194.1523 4043.3263 5595.8630 12.6233 -110644.6673 4796.1710 0.0000 0.0000 0.0000 -93002.5313 0.0000 -93002.5313 -93002.5313 0.0000 -4206.7910 -4211.8645 369451.9076 -4206.7910 -4211.8645 LINE MINIMIZER BRACKET: DX 0.00056295 8.29033e-06 DU -0.70002 0.00987714 DUDX -2616.93 -21.6472 16.6954 PRESSURE: 2776 -4322.41 -47.5415 -96.7601 -47.5415 -4402.85 1.25176 -96.7601 1.25176 -3895.79 GPRESSURE: 2776 -4326.53 -45.1745 -95.4002 -46.7942 -4408.32 0.65866 -95.7208 0.116748 -3900.86 ENERGY: 2776 3194.2196 4043.2822 5595.8645 12.6232 -110644.6884 4796.1579 0.0000 0.0000 0.0000 -93002.5409 0.0000 -93002.5409 -93002.5409 0.0000 -4207.0167 -4211.9044 369451.9076 -4207.0167 -4211.9044 LINE MINIMIZER BRACKET: DX 0.00056295 8.29033e-07 DU -0.70002 0.000307884 DUDX -2616.93 -21.6472 -17.8175 PRESSURE: 2777 -4322.44 -47.5409 -96.7592 -47.5409 -4402.86 1.25292 -96.7592 1.25292 -3895.82 GPRESSURE: 2777 -4326.53 -45.1752 -95.399 -46.7946 -4408.32 0.659605 -95.7199 0.117732 -3900.87 ENERGY: 2777 3194.2271 4043.2773 5595.8647 12.6232 -110644.6900 4796.1565 0.0000 0.0000 0.0000 -93002.5412 0.0000 -93002.5412 -93002.5412 0.0000 -4207.0411 -4211.9081 369451.9076 -4207.0411 -4211.9081 LINE MINIMIZER REDUCING GRADIENT FROM 5904.82 TO 5.90482 PRESSURE: 2778 -4312.76 -47.4799 -95.2638 -47.4799 -4394.01 -0.00348573 -95.2638 -0.00348573 -3891.07 GPRESSURE: 2778 -4325.41 -45.1684 -95.504 -46.6678 -4408.94 -0.43962 -93.8239 -0.734623 -3903.68 ENERGY: 2778 3191.7526 4047.9541 5595.6951 12.6973 -110650.7423 4797.5434 0.0000 0.0000 0.0000 -93005.0998 0.0000 -93005.0998 -93005.0998 0.0000 -4199.2808 -4212.6756 369451.9076 -4199.2808 -4212.6756 PRESSURE: 2779 -4304.59 -47.3767 -93.7562 -47.3767 -4386.6 -1.32628 -93.7562 -1.32628 -3887.58 GPRESSURE: 2779 -4324.41 -45.1348 -95.6044 -46.4946 -4409.66 -1.58179 -91.9079 -1.62781 -3906.51 ENERGY: 2779 3190.7956 4053.1365 5595.5453 12.7868 -110656.9076 4799.1119 0.0000 0.0000 0.0000 -93005.5314 0.0000 -93005.5314 -93005.5314 0.0000 -4192.9250 -4213.5277 369451.9076 -4192.9250 -4213.5277 PRESSURE: 2780 -4292.62 -47.0821 -90.5674 -47.0821 -4375.67 -3.99712 -90.5674 -3.99712 -3884.77 GPRESSURE: 2780 -4322.62 -44.9898 -95.6214 -46.0548 -4411.07 -3.85249 -87.8927 -3.37642 -3912.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 3193.4535 4065.0173 5595.3051 13.0112 -110669.5414 4802.8373 0.0000 0.0000 0.0000 -92999.9170 0.0000 -92999.9170 -92999.9170 0.0000 -4184.3522 -4215.4306 369451.9076 -4184.3522 -4215.4306 LINE MINIMIZER BRACKET: DX 0.000623736 0.00124747 DU -0.431663 5.61445 DUDX -2439.36 1044.82 8094.75 PRESSURE: 2781 -4306.91 -47.4105 -94.1795 -47.4105 -4388.74 -0.915101 -94.1795 -0.915101 -3888.52 GPRESSURE: 2781 -4324.72 -45.149 -95.5473 -46.5504 -4409.49 -1.22819 -92.4551 -1.35003 -3905.68 ENERGY: 2781 3190.9237 4051.5246 5595.5883 12.7583 -110655.0745 4798.6204 0.0000 0.0000 0.0000 -93005.6592 0.0000 -93005.6592 -93005.6592 0.0000 -4194.7242 -4213.2970 369451.9076 -4194.7242 -4213.2970 LINE MINIMIZER BRACKET: DX 0.000436132 0.000187604 DU -0.559401 0.127738 DUDX -2439.36 -5.47237 1044.82 LINE MINIMIZER REDUCING GRADIENT FROM 5209.88 TO 5.20988 PRESSURE: 2782 -4316.26 -49.756 -95.7175 -49.756 -4393.29 -0.757767 -95.7175 -0.757767 -3900.01 GPRESSURE: 2782 -4326.81 -47.6576 -96.9649 -48.2074 -4405.25 -0.751499 -92.1848 -0.40851 -3907.88 ENERGY: 2782 3194.8151 4055.5498 5595.4387 12.8168 -110666.8307 4800.2793 0.0000 0.0000 0.0000 -93007.9311 0.0000 -93007.9311 -93007.9311 0.0000 -4203.1865 -4213.3103 369451.9076 -4203.1865 -4213.3103 PRESSURE: 2783 -4326.99 -52.0202 -97.2881 -52.0202 -4399.05 -0.589386 -97.2881 -0.589386 -3912.8 GPRESSURE: 2783 -4329.05 -50.0978 -98.4003 -49.7982 -4401.06 -0.247733 -91.9352 0.56464 -3910.26 ENERGY: 2783 3200.3200 4060.1028 5595.3081 12.8920 -110678.6958 4802.0984 0.0000 0.0000 0.0000 -93007.9745 0.0000 -93007.9745 -93007.9745 0.0000 -4212.9466 -4213.4554 369451.9076 -4212.9466 -4213.4554 PRESSURE: 2784 -4352.49 -56.5992 -100.62 -56.5992 -4414.36 -0.515971 -100.62 -0.515971 -3941.89 GPRESSURE: 2784 -4333.86 -55.0773 -101.418 -53.0446 -4392.93 0.566325 -91.5565 2.31595 -3915.23 ENERGY: 2784 3216.1738 4070.7951 5595.1039 13.0924 -110702.6686 4806.2511 0.0000 0.0000 0.0000 -93001.2523 0.0000 -93001.2523 -93001.2523 0.0000 -4236.2433 -4214.0065 369451.9076 -4236.2433 -4214.0065 LINE MINIMIZER BRACKET: DX 0.000655315 0.00131063 DU -0.0434375 6.72215 DUDX -1747.89 1725.54 8722.7 PRESSURE: 2785 -4321.68 -50.9103 -96.5243 -50.9103 -4396.08 -0.65387 -96.5243 -0.65387 -3906.5 GPRESSURE: 2785 -4327.98 -48.8998 -97.7025 -49.0089 -4403.02 -0.476078 -92.0479 0.109087 -3909.12 ENERGY: 2785 3197.4679 4057.8446 5595.3686 12.8537 -110672.9709 4801.2020 0.0000 0.0000 0.0000 -93008.2340 0.0000 -93008.2340 -93008.2340 0.0000 -4208.0875 -4213.3719 369451.9076 -4208.0875 -4213.3719 LINE MINIMIZER BRACKET: DX 0.000339778 0.000315536 DU -0.302988 0.25955 DUDX -1747.89 51.5588 1725.54 PRESSURE: 2786 -4321.14 -50.8052 -96.4416 -50.8052 -4395.8 -0.673562 -96.4416 -0.673562 -3905.85 GPRESSURE: 2786 -4327.88 -48.7861 -97.6278 -48.9389 -4403.25 -0.512635 -92.0591 0.0471233 -3909.01 ENERGY: 2786 3197.1831 4057.6087 5595.3754 12.8499 -110672.3706 4801.1078 0.0000 0.0000 0.0000 -93008.2458 0.0000 -93008.2458 -93008.2458 0.0000 -4207.5974 -4213.3800 369451.9076 -4207.5974 -4213.3800 LINE MINIMIZER BRACKET: DX 0.0003058 3.39778e-05 DU -0.314704 0.0117165 DUDX -1747.89 -128.64 51.5588 PRESSURE: 2787 -4321.21 -50.8172 -96.4532 -50.8172 -4395.84 -0.674354 -96.4532 -0.674354 -3905.95 GPRESSURE: 2787 -4327.89 -48.799 -97.6384 -48.9462 -4403.22 -0.510873 -92.0578 0.0520761 -3909.03 ENERGY: 2787 3197.2216 4057.6407 5595.3745 12.8504 -110672.4546 4801.1206 0.0000 0.0000 0.0000 -93008.2470 0.0000 -93008.2470 -93008.2470 0.0000 -4207.6664 -4213.3816 369451.9076 -4207.6664 -4213.3816 LINE MINIMIZER BRACKET: DX 4.61585e-06 2.9362e-05 DU -0.00124825 0.0129648 DUDX -128.64 -104.159 51.5588 PRESSURE: 2788 -4321.26 -50.8249 -96.4624 -50.8249 -4395.86 -0.673536 -96.4624 -0.673536 -3906.01 GPRESSURE: 2788 -4327.9 -48.8074 -97.647 -48.9512 -4403.2 -0.508335 -92.0589 0.0565963 -3909.04 ENERGY: 2788 3197.2461 4057.6610 5595.3739 12.8507 -110672.5053 4801.1287 0.0000 0.0000 0.0000 -93008.2449 0.0000 -93008.2449 -93008.2449 0.0000 -4207.7073 -4213.3797 369451.9076 -4207.7073 -4213.3797 LINE MINIMIZER BRACKET: DX 4.61585e-06 2.9362e-06 DU -0.00124825 0.0020756 DUDX -128.64 -104.159 -88.6058 PRESSURE: 2789 -4321.21 -50.8172 -96.4532 -50.8172 -4395.84 -0.674353 -96.4532 -0.674353 -3905.95 GPRESSURE: 2789 -4327.89 -48.799 -97.6384 -48.9462 -4403.22 -0.510872 -92.0578 0.0520815 -3909.03 ENERGY: 2789 3197.2216 4057.6407 5595.3745 12.8504 -110672.4546 4801.1206 0.0000 0.0000 0.0000 -93008.2470 0.0000 -93008.2470 -93008.2470 0.0000 -4207.6664 -4213.3816 369451.9076 -4207.6664 -4213.3816 LINE MINIMIZER REDUCING GRADIENT FROM 4989.05 TO 4.98905 PRESSURE: 2790 -4323.04 -50.5794 -99.8387 -50.5794 -4402.41 -2.8239 -99.8387 -2.8239 -3906.18 GPRESSURE: 2790 -4326.3 -49.5548 -100.492 -49.2397 -4404.39 -2.13792 -95.1144 -1.17427 -3905.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 3198.3643 4057.8930 5595.2974 12.8603 -110677.8169 4802.7804 0.0000 0.0000 0.0000 -93010.6214 0.0000 -93010.6214 -93010.6214 0.0000 -4210.5442 -4212.2001 369451.9076 -4210.5442 -4212.2001 PRESSURE: 2791 -4326.13 -50.2788 -103.254 -50.2788 -4410.09 -5.01441 -103.254 -5.01441 -3907.5 GPRESSURE: 2791 -4324.81 -50.2705 -103.354 -49.4804 -4405.55 -3.78374 -98.1753 -2.42825 -3902.87 ENERGY: 2791 3200.9080 4058.5822 5595.2420 12.8886 -110683.2332 4804.5829 0.0000 0.0000 0.0000 -93011.0296 0.0000 -93011.0296 -93011.0296 0.0000 -4214.5710 -4211.0751 369451.9076 -4214.5710 -4211.0751 PRESSURE: 2792 -4335.91 -49.5857 -110.042 -49.5857 -4428.88 -9.55843 -110.042 -9.55843 -3913.57 GPRESSURE: 2792 -4321.96 -51.6281 -108.983 -49.9092 -4407.98 -7.18022 -104.183 -5.04935 -3897.14 ENERGY: 2792 3210.2048 4061.2716 5595.1948 13.0008 -110694.2917 4808.6395 0.0000 0.0000 0.0000 -93005.9802 0.0000 -93005.9802 -93005.9802 0.0000 -4226.1196 -4209.0283 369451.9076 -4226.1196 -4209.0283 LINE MINIMIZER BRACKET: DX 0.000664754 0.00132951 DU -0.408176 5.0494 DUDX -2051.82 894.115 6825.25 PRESSURE: 2793 -4325.06 -50.3549 -102.256 -50.3549 -4407.7 -4.34698 -102.256 -4.34698 -3907.01 GPRESSURE: 2793 -4325.22 -50.0465 -102.523 -49.3941 -4405.21 -3.27847 -97.2846 -2.04356 -3903.78 ENERGY: 2793 3200.0078 4058.3323 5595.2562 12.8783 -110681.6200 4804.0334 0.0000 0.0000 0.0000 -93011.1119 0.0000 -93011.1119 -93011.1119 0.0000 -4213.2556 -4211.4024 369451.9076 -4213.2556 -4211.4024 LINE MINIMIZER BRACKET: DX 0.000467701 0.000197053 DU -0.490533 0.0823565 DUDX -2051.82 19.689 894.115 PRESSURE: 2794 -4324.81 -50.3783 -102.007 -50.3783 -4407.14 -4.19147 -102.007 -4.19147 -3906.9 GPRESSURE: 2794 -4325.31 -49.9975 -102.313 -49.3791 -4405.12 -3.16075 -97.0614 -1.9542 -3903.99 ENERGY: 2794 3199.8123 4058.2787 5595.2598 12.8761 -110681.2310 4803.9049 0.0000 0.0000 0.0000 -93011.0992 0.0000 -93011.0992 -93011.0992 0.0000 -4212.9510 -4211.4734 369451.9076 -4212.9510 -4211.4734 LINE MINIMIZER BRACKET: DX 4.67701e-05 0.000197053 DU -0.0126868 0.0823565 DUDX -187.66 19.689 894.115 PRESSURE: 2795 -4325.04 -50.3563 -102.23 -50.3563 -4407.64 -4.32815 -102.23 -4.32815 -3907 GPRESSURE: 2795 -4325.23 -50.0407 -102.501 -49.3921 -4405.2 -3.26364 -97.2612 -2.03161 -3903.81 ENERGY: 2795 3199.9880 4058.3269 5595.2565 12.8781 -110681.5832 4804.0205 0.0000 0.0000 0.0000 -93011.1132 0.0000 -93011.1132 -93011.1132 0.0000 -4213.2270 -4211.4116 369451.9076 -4213.2270 -4211.4116 LINE MINIMIZER BRACKET: DX 4.20931e-05 4.67701e-06 DU -0.0139542 0.00126737 DUDX -187.66 -1.0384 19.689 LINE MINIMIZER REDUCING GRADIENT FROM 5377.02 TO 5.37702 PRESSURE: 2796 -4315.83 -47.9222 -100.18 -47.9222 -4399.33 -4.71569 -100.18 -4.71569 -3898.77 GPRESSURE: 2796 -4323.38 -49.4444 -101.316 -49.0614 -4405.17 -4.4782 -97.1848 -2.57745 -3904.47 ENERGY: 2796 3196.3278 4054.4269 5595.1972 12.8406 -110678.1547 4805.6588 0.0000 0.0000 0.0000 -93013.7034 0.0000 -93013.7034 -93013.7034 0.0000 -4204.6443 -4211.0048 369451.9076 -4204.6443 -4211.0048 PRESSURE: 2797 -4307.85 -45.3178 -98.1845 -45.3178 -4392.2 -5.07997 -98.1845 -5.07997 -3891.61 GPRESSURE: 2797 -4321.47 -48.6893 -100.163 -48.5717 -4405.13 -5.65607 -97.1267 -3.09263 -3905.08 ENERGY: 2797 3193.8717 4050.9514 5595.1540 12.8113 -110674.7297 4807.4448 0.0000 0.0000 0.0000 -93014.4965 0.0000 -93014.4965 -93014.4965 0.0000 -4197.2243 -4210.5584 369451.9076 -4197.2243 -4210.5584 PRESSURE: 2798 -4295.88 -40.0842 -94.2577 -40.0842 -4381.44 -5.80599 -94.2577 -5.80599 -3880.83 GPRESSURE: 2798 -4317.77 -47.1846 -97.8261 -47.588 -4405.01 -7.96766 -96.9881 -4.10379 -3906.42 ENERGY: 2798 3192.5964 4045.2733 5595.1161 12.7771 -110668.0786 4811.4827 0.0000 0.0000 0.0000 -93010.8330 0.0000 -93010.8330 -93010.8330 0.0000 -4186.0521 -4209.7345 369451.9076 -4186.0521 -4209.7345 LINE MINIMIZER BRACKET: DX 0.000625622 0.00125124 DU -0.793097 3.6635 DUDX -2624.22 143.962 5744.08 PRESSURE: 2799 -4308.59 -45.5761 -98.4029 -45.5761 -4392.9 -5.04035 -98.4029 -5.04035 -3892.3 GPRESSURE: 2799 -4321.66 -48.761 -100.3 -48.6191 -4405.17 -5.53428 -97.1551 -3.03696 -3905.04 ENERGY: 2799 3194.0630 4051.2798 5595.1576 12.8138 -110675.0900 4807.2594 0.0000 0.0000 0.0000 -93014.5164 0.0000 -93014.5164 -93014.5164 0.0000 -4197.9329 -4210.6234 369451.9076 -4197.9329 -4210.6234 LINE MINIMIZER BRACKET: DX 0.00056306 6.25622e-05 DU -0.812987 0.0198908 DUDX -2624.22 -133.556 143.962 PRESSURE: 2800 -4308.49 -45.5435 -98.3706 -45.5435 -4392.78 -5.0379 -98.3706 -5.0379 -3892.2 GPRESSURE: 2800 -4321.63 -48.7565 -100.28 -48.6172 -4405.15 -5.54467 -97.1512 -3.03675 -3905.04 TIMING: 2800 CPU: 31.5636, 0.0110525/step Wall: 31.5636, 0.0110525/step, 0.00368417 hours remaining, 3815.773438 MB of memory 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 3194.0339 4051.2310 5595.1571 12.8135 -110675.0326 4807.2867 0.0000 0.0000 0.0000 -93014.5104 0.0000 -93014.5104 -93014.5104 0.0000 -4197.8231 -4210.6097 369451.9076 -4197.8231 -4210.6097 LINE MINIMIZER BRACKET: DX 0.00056306 9.25329e-06 DU -0.812987 0.00595515 DUDX -2624.22 -133.556 -92.5235 PRESSURE: 2801 -4308.59 -45.5761 -98.4029 -45.5761 -4392.9 -5.04035 -98.4029 -5.04035 -3892.3 GPRESSURE: 2801 -4321.66 -48.761 -100.3 -48.6191 -4405.17 -5.53429 -97.1551 -3.03695 -3905.04 ENERGY: 2801 3194.0630 4051.2798 5595.1576 12.8138 -110675.0901 4807.2594 0.0000 0.0000 0.0000 -93014.5164 0.0000 -93014.5164 -93014.5164 0.0000 -4197.9329 -4210.6234 369451.9076 -4197.9329 -4210.6234 LINE MINIMIZER REDUCING GRADIENT FROM 5104.15 TO 5.10415 PRESSURE: 2802 -4308.08 -45.0427 -97.8733 -45.0427 -4392.92 -6.49037 -97.8733 -6.49037 -3895.79 GPRESSURE: 2802 -4318.57 -48.9656 -99.1172 -49.8666 -4404.43 -8.34922 -96.6246 -5.24295 -3904.48 ENERGY: 2802 3194.3394 4046.9802 5595.0886 12.7527 -110674.8341 4808.7131 0.0000 0.0000 0.0000 -93016.9601 0.0000 -93016.9601 -93016.9601 0.0000 -4198.9297 -4209.1593 369451.9076 -4198.9297 -4209.1593 PRESSURE: 2803 -4308.76 -44.4225 -97.3275 -44.4225 -4394.12 -7.94771 -97.3275 -7.94771 -3900.31 GPRESSURE: 2803 -4315.46 -49.0904 -97.892 -51.0319 -4403.76 -11.1577 -96.0463 -7.44412 -3903.9 ENERGY: 2803 3195.7747 4043.1124 5595.0431 12.7099 -110674.6167 4810.3060 0.0000 0.0000 0.0000 -93017.6707 0.0000 -93017.6707 -93017.6707 0.0000 -4201.0638 -4207.7075 369451.9076 -4201.0638 -4207.7075 PRESSURE: 2804 -4313.99 -43.3502 -96.3582 -43.3502 -4400.01 -10.9656 -96.3582 -10.9656 -3912.89 GPRESSURE: 2804 -4309.48 -49.4946 -95.46 -53.522 -4402.62 -16.8374 -94.8785 -11.9272 -3903.07 ENERGY: 2804 3202.1419 4036.6710 5595.0222 12.6789 -110674.5206 4813.9282 0.0000 0.0000 0.0000 -93014.0785 0.0000 -93014.0785 -93014.0785 0.0000 -4208.9649 -4205.0578 369451.9076 -4208.9649 -4205.0578 LINE MINIMIZER BRACKET: DX 0.000643041 0.00128608 DU -0.71057 3.59217 DUDX -2461.92 192.038 5550.2 PRESSURE: 2805 -4308.62 -44.4771 -97.3781 -44.4771 -4393.95 -7.77962 -97.3781 -7.77962 -3899.82 GPRESSURE: 2805 -4315.76 -49.0692 -98.0116 -50.9082 -4403.83 -10.8545 -96.1016 -7.20173 -3903.97 ENERGY: 2805 3195.5789 4043.4798 5595.0466 12.7133 -110674.6361 4810.1403 0.0000 0.0000 0.0000 -93017.6771 0.0000 -93017.6771 -93017.6771 0.0000 -4200.7986 -4207.8513 369451.9076 -4200.7986 -4207.8513 LINE MINIMIZER BRACKET: DX 0.000578737 6.43041e-05 DU -0.717054 0.00648343 DUDX -2461.92 -74.0004 192.038 PRESSURE: 2806 -4308.65 -44.4664 -97.3754 -44.4664 -4393.99 -7.81947 -97.3754 -7.81947 -3899.93 GPRESSURE: 2806 -4315.7 -49.0747 -97.9945 -50.9357 -4403.82 -10.9236 -96.098 -7.25745 -3903.96 ENERGY: 2806 3195.6194 4043.4017 5595.0459 12.7126 -110674.6345 4810.1753 0.0000 0.0000 0.0000 -93017.6798 0.0000 -93017.6798 -93017.6798 0.0000 -4200.8565 -4207.8236 369451.9076 -4200.8565 -4207.8236 LINE MINIMIZER BRACKET: DX 1.36094e-05 5.06947e-05 DU -0.00267263 0.00915606 DUDX -74.0004 -17.6821 192.038 PRESSURE: 2807 -4308.67 -44.4589 -97.3718 -44.4589 -4394.01 -7.8318 -97.3718 -7.8318 -3899.97 GPRESSURE: 2807 -4315.68 -49.0731 -97.9854 -50.9421 -4403.82 -10.9464 -96.0942 -7.27597 -3903.96 ENERGY: 2807 3195.6346 4043.3726 5595.0456 12.7123 -110674.6377 4810.1883 0.0000 0.0000 0.0000 -93017.6843 0.0000 -93017.6843 -93017.6843 0.0000 -4200.8820 -4207.8171 369451.9076 -4200.8820 -4207.8171 LINE MINIMIZER BRACKET: DX 5.06947e-06 4.56252e-05 DU -0.00451574 0.0136718 DUDX -17.6821 3.28946 192.038 LINE MINIMIZER REDUCING GRADIENT FROM 5433.19 TO 5.43319 PRESSURE: 2808 -4322.79 -44.4573 -98.3628 -44.4573 -4411 -3.37247 -98.3628 -3.37247 -3914.06 GPRESSURE: 2808 -4314.35 -48.6697 -97.9322 -51.0029 -4405.86 -7.76182 -96.6036 -3.11144 -3901.04 ENERGY: 2808 3200.9402 4040.4817 5595.0197 12.7108 -110681.3202 4812.1747 0.0000 0.0000 0.0000 -93019.9930 0.0000 -93019.9930 -93019.9930 0.0000 -4215.9498 -4207.0819 369451.9076 -4215.9498 -4207.0819 PRESSURE: 2809 -4338.39 -44.4872 -99.4347 -44.4872 -4429.17 1.10396 -99.4347 1.10396 -3929.58 GPRESSURE: 2809 -4313.22 -48.2858 -97.9272 -51.0933 -4407.9 -4.55073 -97.1604 1.07282 -3898.41 ENERGY: 2809 3207.6989 4038.0434 5595.0142 12.7258 -110688.1694 4814.3187 0.0000 0.0000 0.0000 -93020.3684 0.0000 -93020.3684 -93020.3684 0.0000 -4232.3801 -4206.5117 369451.9076 -4232.3801 -4206.5117 PRESSURE: 2810 -4373.11 -44.4072 -101.611 -44.4072 -4468.89 9.91421 -101.611 9.91421 -3964.02 GPRESSURE: 2810 -4310.63 -47.3523 -97.8515 -51.1352 -4411.86 1.7503 -98.1788 9.30261 -3893.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 3225.5902 4034.5244 5595.0650 12.8054 -110701.7590 4819.1030 0.0000 0.0000 0.0000 -93014.6711 0.0000 -93014.6711 -93014.6711 0.0000 -4268.6740 -4205.2066 369451.9076 -4268.6740 -4205.2066 LINE MINIMIZER BRACKET: DX 0.000607536 0.00121507 DU -0.375461 5.69736 DUDX -2112.98 1219.88 7944.71 PRESSURE: 2811 -4333.06 -44.4541 -99.0643 -44.4541 -4422.99 -0.394923 -99.0643 -0.394923 -3924.29 GPRESSURE: 2811 -4313.58 -48.3914 -97.9192 -51.0412 -4407.21 -5.62951 -96.9666 -0.332158 -3899.28 ENERGY: 2811 3205.2946 4038.8024 5595.0137 12.7190 -110685.8837 4813.5894 0.0000 0.0000 0.0000 -93020.4645 0.0000 -93020.4645 -93020.4645 0.0000 -4226.7826 -4206.6881 369451.9076 -4226.7826 -4206.6881 LINE MINIMIZER BRACKET: DX 0.000405913 0.000201623 DU -0.471526 0.0960645 DUDX -2112.98 112.179 1219.88 PRESSURE: 2812 -4332 -44.4567 -98.9979 -44.4567 -4421.77 -0.683146 -98.9979 -0.683146 -3923.24 GPRESSURE: 2812 -4313.65 -48.4205 -97.9244 -51.0381 -4407.07 -5.83287 -96.9343 -0.600717 -3899.44 ENERGY: 2812 3204.8300 4038.9613 5595.0139 12.7179 -110685.4236 4813.4447 0.0000 0.0000 0.0000 -93020.4558 0.0000 -93020.4558 -93020.4558 0.0000 -4225.6715 -4206.7236 369451.9076 -4225.6715 -4206.7236 LINE MINIMIZER BRACKET: DX 4.05913e-05 0.000201623 DU -0.0086533 0.0960645 DUDX -110.609 112.179 1219.88 PRESSURE: 2813 -4332.89 -44.4511 -99.0555 -44.4511 -4422.78 -0.444791 -99.0555 -0.444791 -3924.11 GPRESSURE: 2813 -4313.6 -48.3932 -97.9227 -51.0373 -4407.18 -5.66476 -96.9637 -0.3793 -3899.3 ENERGY: 2813 3205.2141 4038.8297 5595.0138 12.7188 -110685.8072 4813.5644 0.0000 0.0000 0.0000 -93020.4665 0.0000 -93020.4665 -93020.4665 0.0000 -4226.5937 -4206.6973 369451.9076 -4226.5937 -4206.6973 LINE MINIMIZER BRACKET: DX 3.35937e-05 6.99759e-06 DU -0.0106248 0.0019715 DUDX -110.609 73.8245 112.179 PRESSURE: 2814 -4332.79 -44.4502 -99.0503 -44.4502 -4422.67 -0.465054 -99.0503 -0.465054 -3924.02 GPRESSURE: 2814 -4313.6 -48.3946 -97.9233 -51.0356 -4407.17 -5.67839 -96.9616 -0.39793 -3899.32 ENERGY: 2814 3205.1755 4038.8428 5595.0138 12.7187 -110685.7640 4813.5524 0.0000 0.0000 0.0000 -93020.4609 0.0000 -93020.4609 -93020.4609 0.0000 -4226.4963 -4206.6950 369451.9076 -4226.4963 -4206.6950 LINE MINIMIZER BRACKET: DX 3.35937e-06 6.99759e-06 DU -0.00560178 0.0019715 DUDX 55.3634 73.8245 112.179 PRESSURE: 2815 -4332.89 -44.4511 -99.0555 -44.4511 -4422.78 -0.444789 -99.0555 -0.444789 -3924.11 GPRESSURE: 2815 -4313.6 -48.3932 -97.9227 -51.0373 -4407.18 -5.66476 -96.9637 -0.379301 -3899.3 ENERGY: 2815 3205.2141 4038.8297 5595.0138 12.7188 -110685.8072 4813.5644 0.0000 0.0000 0.0000 -93020.4665 0.0000 -93020.4665 -93020.4665 0.0000 -4226.5937 -4206.6973 369451.9076 -4226.5937 -4206.6973 LINE MINIMIZER REDUCING GRADIENT FROM 5380.2 TO 5.3802 PRESSURE: 2816 -4339.84 -46.0039 -98.5963 -46.0039 -4432.84 -1.9094 -98.5963 -1.9094 -3930.75 GPRESSURE: 2816 -4312.99 -48.4462 -96.1141 -50.8329 -4406.62 -7.00753 -95.9287 -1.31007 -3899.88 ENERGY: 2816 3207.9159 4037.2862 5594.9487 12.7222 -110691.2661 4815.5671 0.0000 0.0000 0.0000 -93022.8260 0.0000 -93022.8260 -93022.8260 0.0000 -4234.4767 -4206.4959 369451.9076 -4234.4767 -4206.4959 PRESSURE: 2817 -4348.16 -47.4207 -98.154 -47.4207 -4444.03 -3.33546 -98.154 -3.33546 -3938.63 GPRESSURE: 2817 -4312.43 -48.3627 -94.3069 -50.504 -4406 -8.30644 -94.8776 -2.20723 -3900.58 ENERGY: 2817 3211.8441 4036.1339 5594.8947 12.7313 -110696.8247 4817.7292 0.0000 0.0000 0.0000 -93023.4914 0.0000 -93023.4914 -93023.4914 0.0000 -4243.6047 -4206.3376 369451.9076 -4243.6047 -4206.3376 PRESSURE: 2818 -4368.69 -50.3583 -97.1453 -50.3583 -4470.09 -6.20424 -97.1453 -6.20424 -3957.66 GPRESSURE: 2818 -4311.31 -48.2929 -90.4946 -49.9556 -4404.95 -10.89 -92.5636 -4.0018 -3901.87 ENERGY: 2818 3223.3938 4035.0044 5594.8202 12.7671 -110708.1527 4822.5602 0.0000 0.0000 0.0000 -93019.6070 0.0000 -93019.6070 -93019.6070 0.0000 -4265.4802 -4206.0450 369451.9076 -4265.4802 -4206.0450 LINE MINIMIZER BRACKET: DX 0.000601381 0.00120276 DU -0.665364 3.8844 DUDX -2539.82 315.413 6090.03 PRESSURE: 2819 -4347.15 -47.2552 -98.2052 -47.2552 -4442.71 -3.1657 -98.2052 -3.1657 -3937.69 GPRESSURE: 2819 -4312.47 -48.3634 -94.5103 -50.5323 -4406.05 -8.15064 -94.9976 -2.09666 -3900.5 ENERGY: 2819 3211.3479 4036.2424 5594.9001 12.7300 -110696.1903 4817.4813 0.0000 0.0000 0.0000 -93023.4885 0.0000 -93023.4885 -93023.4885 0.0000 -4242.5175 -4206.3405 369451.9076 -4242.5175 -4206.3405 LINE MINIMIZER BRACKET: DX 6.67051e-05 0.00120276 DU -0.00287321 3.8844 DUDX -2.13544 315.413 6090.03 LINE MINIMIZER REDUCING GRADIENT FROM 5423.96 TO 5.42396 PRESSURE: 2820 -4329.43 -46.268 -95.7447 -46.268 -4428.21 -3.72548 -95.7447 -3.72548 -3921.45 GPRESSURE: 2820 -4308.11 -46.3396 -91.287 -48.0902 -4401.9 -8.04989 -92.2194 -2.53463 -3898.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 3207.1623 4035.4124 5594.7643 12.7484 -110694.8804 4818.9453 0.0000 0.0000 0.0000 -93025.8477 0.0000 -93025.8477 -93025.8477 0.0000 -4226.3611 -4202.9661 369451.9076 -4226.3611 -4202.9661 PRESSURE: 2821 -4313.16 -45.2053 -93.3411 -45.2053 -4415.08 -4.2398 -93.3411 -4.2398 -3906.4 GPRESSURE: 2821 -4303.92 -44.2518 -88.0983 -45.5845 -4397.97 -7.90104 -89.4684 -2.93243 -3897.4 ENERGY: 2821 3204.0841 4034.9612 5594.6452 12.7780 -110693.8022 4820.5793 0.0000 0.0000 0.0000 -93026.7542 0.0000 -93026.7542 -93026.7542 0.0000 -4211.5456 -4199.7617 369451.9076 -4211.5456 -4199.7617 PRESSURE: 2822 -4284.3 -43.2033 -88.5979 -43.2033 -4391.96 -5.45384 -88.5979 -5.45384 -3879.87 GPRESSURE: 2822 -4295.38 -40.2169 -81.6943 -40.7155 -4389.83 -7.777 -83.9281 -3.9155 -3894.64 ENERGY: 2822 3201.2683 4035.1977 5594.4577 12.8712 -110691.8318 4824.3909 0.0000 0.0000 0.0000 -93023.6461 0.0000 -93023.6461 -93023.6461 0.0000 -4185.3779 -4193.2837 369451.9076 -4185.3779 -4193.2837 LINE MINIMIZER BRACKET: DX 0.000596776 0.00119355 DU -0.906491 3.10809 DUDX -2755.4 -68.1203 5384.24 PRESSURE: 2823 -4310.04 -44.9823 -92.8738 -44.9823 -4412.59 -4.37135 -92.8738 -4.37135 -3903.51 GPRESSURE: 2823 -4303.06 -43.8249 -87.4691 -45.0747 -4397.19 -7.90077 -88.9287 -3.03948 -3897.09 ENERGY: 2823 3203.6017 4034.9165 5594.6234 12.7853 -110693.5879 4820.9272 0.0000 0.0000 0.0000 -93026.7337 0.0000 -93026.7337 -93026.7337 0.0000 -4208.7152 -4199.1136 369451.9076 -4208.7152 -4199.1136 LINE MINIMIZER BRACKET: DX 0.000596776 0.000119355 DU -0.906491 0.0205807 DUDX -2755.4 -68.1203 472.144 PRESSURE: 2824 -4312.72 -45.1706 -93.2714 -45.1706 -4414.73 -4.25966 -93.2714 -4.25966 -3905.99 GPRESSURE: 2824 -4303.8 -44.1881 -88.0061 -45.5094 -4397.87 -7.90227 -89.3875 -2.949 -3897.35 ENERGY: 2824 3204.0131 4034.9540 5594.6421 12.7790 -110693.7759 4820.6281 0.0000 0.0000 0.0000 -93026.7595 0.0000 -93026.7595 -93026.7595 0.0000 -4211.1465 -4199.6748 369451.9076 -4211.1465 -4199.6748 LINE MINIMIZER BRACKET: DX 1.68996e-05 0.000102455 DU -0.00526293 0.0258436 DUDX -68.1203 8.31521 472.144 PRESSURE: 2825 -4312.77 -45.173 -93.2816 -45.173 -4414.77 -4.2563 -93.2816 -4.2563 -3906.03 GPRESSURE: 2825 -4303.81 -44.1936 -88.0185 -45.5158 -4397.89 -7.90078 -89.3988 -2.94588 -3897.36 ENERGY: 2825 3204.0202 4034.9547 5594.6424 12.7789 -110693.7806 4820.6232 0.0000 0.0000 0.0000 -93026.7611 0.0000 -93026.7611 -93026.7611 0.0000 -4211.1884 -4199.6854 369451.9076 -4211.1884 -4199.6854 LINE MINIMIZER BRACKET: DX 1.52097e-05 1.68996e-06 DU -0.00682328 0.00156035 DUDX -68.1203 0.659352 8.31521 LINE MINIMIZER REDUCING GRADIENT FROM 5715.27 TO 5.71527 PRESSURE: 2826 -4299.7 -46.7151 -94.0987 -46.7151 -4402.55 -4.1813 -94.0987 -4.1813 -3892.7 GPRESSURE: 2826 -4302.22 -44.0352 -89.1174 -45.2884 -4396.86 -7.0486 -91.1884 -2.47841 -3894.12 ENERGY: 2826 3200.1834 4036.9379 5594.5146 12.8289 -110695.9749 4822.5132 0.0000 0.0000 0.0000 -93028.9970 0.0000 -93028.9970 -93028.9970 0.0000 -4198.3162 -4197.7354 369451.9076 -4198.3162 -4197.7354 PRESSURE: 2827 -4288.05 -48.2429 -94.9338 -48.2429 -4391.64 -4.01116 -94.9338 -4.01116 -3880.8 GPRESSURE: 2827 -4300.74 -43.8627 -90.2035 -45.054 -4395.93 -6.11276 -92.9556 -1.93159 -3891.17 ENERGY: 2827 3197.8109 4039.3802 5594.4091 12.8959 -110698.3659 4824.5945 0.0000 0.0000 0.0000 -93029.2752 0.0000 -93029.2752 -93029.2752 0.0000 -4186.8308 -4195.9460 369451.9076 -4186.8308 -4195.9460 PRESSURE: 2828 -4268.44 -51.1962 -96.6584 -51.1962 -4373.46 -3.75016 -96.6584 -3.75016 -3860.45 GPRESSURE: 2828 -4297.55 -43.422 -92.3271 -44.4911 -4394.02 -4.35948 -96.3949 -0.961164 -3885.24 ENERGY: 2828 3197.4730 4045.6434 5594.2655 13.0815 -110703.2232 4829.3749 0.0000 0.0000 0.0000 -93023.3849 0.0000 -93023.3849 -93023.3849 0.0000 -4167.4500 -4192.2673 369451.9076 -4167.4500 -4192.2673 LINE MINIMIZER BRACKET: DX 0.000575384 0.00115077 DU -0.278208 5.89029 DUDX -2133.9 1468.14 8761.53 PRESSURE: 2829 -4292.34 -47.6717 -94.6263 -47.6717 -4395.65 -4.06986 -94.6263 -4.06986 -3885.18 GPRESSURE: 2829 -4301.36 -43.9276 -89.8037 -45.1431 -4396.32 -6.45715 -92.3001 -2.13426 -3892.31 ENERGY: 2829 3198.5313 4038.4077 5594.4462 12.8687 -110697.5068 4823.7886 0.0000 0.0000 0.0000 -93029.4643 0.0000 -93029.4643 -93029.4643 0.0000 -4191.0546 -4196.6671 369451.9076 -4191.0546 -4196.6671 LINE MINIMIZER BRACKET: DX 0.000358967 0.000216417 DU -0.46729 0.189082 DUDX -2133.9 110.449 1468.14 PRESSURE: 2830 -4293.06 -47.5674 -94.5763 -47.5674 -4396.33 -4.06545 -94.5763 -4.06545 -3885.91 GPRESSURE: 2830 -4301.46 -43.9286 -89.7386 -45.1494 -4396.39 -6.5002 -92.1932 -2.15364 -3892.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 3198.6709 4038.2527 5594.4526 12.8644 -110697.3600 4823.6577 0.0000 0.0000 0.0000 -93029.4618 0.0000 -93029.4618 -93029.4618 0.0000 -4191.7668 -4196.7812 369451.9076 -4191.7668 -4196.7812 LINE MINIMIZER BRACKET: DX 3.58967e-05 0.000216417 DU -0.00252488 0.189082 DUDX -114.381 110.449 1468.14 PRESSURE: 2831 -4292.58 -47.6304 -94.6164 -47.6304 -4395.85 -4.07132 -94.6164 -4.07132 -3885.4 GPRESSURE: 2831 -4301.41 -43.9184 -89.7893 -45.1356 -4396.34 -6.47297 -92.2725 -2.14276 -3892.36 ENERGY: 2831 3198.5733 4038.3602 5594.4481 12.8674 -110697.4636 4823.7485 0.0000 0.0000 0.0000 -93029.4661 0.0000 -93029.4661 -93029.4661 0.0000 -4191.2735 -4196.7038 369451.9076 -4191.2735 -4196.7038 LINE MINIMIZER BRACKET: DX 2.49314e-05 1.09653e-05 DU -0.00433348 0.0018086 DUDX -114.381 41.7294 110.449 PRESSURE: 2832 -4292.62 -47.6208 -94.6138 -47.6208 -4395.89 -4.07027 -94.6138 -4.07027 -3885.45 GPRESSURE: 2832 -4301.41 -43.9159 -89.7859 -45.134 -4396.34 -6.47518 -92.2657 -2.14314 -3892.38 ENERGY: 2832 3198.5830 4038.3494 5594.4486 12.8671 -110697.4521 4823.7394 0.0000 0.0000 0.0000 -93029.4647 0.0000 -93029.4647 -93029.4647 0.0000 -4191.3215 -4196.7103 369451.9076 -4191.3215 -4196.7103 LINE MINIMIZER BRACKET: DX 2.49314e-06 1.09653e-05 DU -0.00144252 0.0018086 DUDX 26.1494 41.7294 110.449 PRESSURE: 2833 -4292.58 -47.6304 -94.6164 -47.6304 -4395.85 -4.07132 -94.6164 -4.07132 -3885.4 GPRESSURE: 2833 -4301.41 -43.9184 -89.7893 -45.1356 -4396.34 -6.47297 -92.2725 -2.14276 -3892.36 ENERGY: 2833 3198.5733 4038.3602 5594.4481 12.8674 -110697.4636 4823.7485 0.0000 0.0000 0.0000 -93029.4661 0.0000 -93029.4661 -93029.4661 0.0000 -4191.2735 -4196.7038 369451.9076 -4191.2735 -4196.7038 LINE MINIMIZER REDUCING GRADIENT FROM 4917.31 TO 4.91731 PRESSURE: 2834 -4294.76 -48.5249 -92.8543 -48.5249 -4399.53 -6.80834 -92.8543 -6.80834 -3889.8 GPRESSURE: 2834 -4299.96 -44.0032 -88.1702 -45.3768 -4397.98 -8.40652 -91.775 -3.99208 -3892.57 ENERGY: 2834 3199.7555 4042.9676 5594.3449 12.8698 -110707.4139 4825.9063 0.0000 0.0000 0.0000 -93031.5697 0.0000 -93031.5697 -93031.5697 0.0000 -4194.6925 -4196.8378 369451.9076 -4194.6925 -4196.8378 PRESSURE: 2835 -4298.15 -49.411 -91.1067 -49.411 -4404.29 -9.55919 -91.1067 -9.55919 -3895.03 GPRESSURE: 2835 -4298.6 -44.0735 -86.5448 -45.6062 -4399.63 -10.3749 -91.2602 -5.8885 -3892.61 ENERGY: 2835 3202.1730 4047.9987 5594.2594 12.8805 -110717.3906 4828.2313 0.0000 0.0000 0.0000 -93031.8477 0.0000 -93031.8477 -93031.8477 0.0000 -4199.1550 -4196.9479 369451.9076 -4199.1550 -4196.9479 PRESSURE: 2836 -4308.15 -51.1551 -87.3895 -51.1551 -4417.08 -14.9628 -87.3895 -14.9628 -3909.19 GPRESSURE: 2836 -4295.7 -44.1424 -83.0047 -46.0144 -4402.97 -14.2342 -89.9058 -9.63051 -3893.37 ENERGY: 2836 3210.7171 4059.3316 5594.1419 12.9266 -110737.7026 4833.4201 0.0000 0.0000 0.0000 -93027.1652 0.0000 -93027.1652 -93027.1652 0.0000 -4211.4729 -4197.3471 369451.9076 -4211.4729 -4197.3471 LINE MINIMIZER BRACKET: DX 0.000611893 0.00122379 DU -0.277947 4.68243 DUDX -2009.12 912.205 6813.72 PRESSURE: 2837 -4296.91 -49.1026 -91.6911 -49.1026 -4402.59 -8.63422 -91.6911 -8.63422 -3893.19 GPRESSURE: 2837 -4299.07 -44.0389 -87.0933 -45.519 -4399.09 -9.70875 -91.4389 -5.24696 -3892.61 ENERGY: 2837 3201.2287 4046.2723 5594.2860 12.8760 -110714.0688 4827.4361 0.0000 0.0000 0.0000 -93031.9696 0.0000 -93031.9696 -93031.9696 0.0000 -4197.5616 -4196.9255 369451.9076 -4197.5616 -4196.9255 LINE MINIMIZER BRACKET: DX 0.000407651 0.000204242 DU -0.399868 0.121921 DUDX -2009.12 -64.7039 912.205 PRESSURE: 2838 -4297.04 -49.1324 -91.6286 -49.1324 -4402.74 -8.7166 -91.6286 -8.7166 -3893.36 GPRESSURE: 2838 -4299.03 -44.0423 -87.036 -45.5268 -4399.14 -9.76489 -91.4175 -5.30025 -3892.61 ENERGY: 2838 3201.3170 4046.4428 5594.2832 12.8764 -110714.3982 4827.5148 0.0000 0.0000 0.0000 -93031.9639 0.0000 -93031.9639 -93031.9639 0.0000 -4197.7130 -4196.9248 369451.9076 -4197.7130 -4196.9248 LINE MINIMIZER BRACKET: DX 0.000407651 2.04242e-05 DU -0.399868 0.00565039 DUDX -2009.12 -64.7039 32.9852 PRESSURE: 2839 -4296.92 -49.1071 -91.6848 -49.1071 -4402.6 -8.64112 -91.6848 -8.64112 -3893.2 GPRESSURE: 2839 -4299.06 -44.0407 -87.0879 -45.5216 -4399.1 -9.71358 -91.4368 -5.25084 -3892.6 ENERGY: 2839 3201.2375 4046.2893 5594.2857 12.8761 -110714.0978 4827.4440 0.0000 0.0000 0.0000 -93031.9652 0.0000 -93031.9652 -93031.9652 0.0000 -4197.5726 -4196.9212 369451.9076 -4197.5726 -4196.9212 LINE MINIMIZER BRACKET: DX 0.000407651 2.04242e-06 DU -0.399868 0.00439019 DUDX -2009.12 -64.7039 -54.9664 PRESSURE: 2840 -4296.91 -49.1026 -91.6911 -49.1026 -4402.59 -8.63422 -91.6911 -8.63422 -3893.19 GPRESSURE: 2840 -4299.07 -44.0389 -87.0933 -45.519 -4399.09 -9.70875 -91.4389 -5.24697 -3892.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 3201.2287 4046.2723 5594.2860 12.8760 -110714.0688 4827.4361 0.0000 0.0000 0.0000 -93031.9696 0.0000 -93031.9696 -93031.9696 0.0000 -4197.5616 -4196.9255 369451.9076 -4197.5616 -4196.9255 LINE MINIMIZER REDUCING GRADIENT FROM 4505.4 TO 4.5054 PRESSURE: 2841 -4302.31 -45.3438 -90.5798 -45.3438 -4405.64 -7.84902 -90.5798 -7.84902 -3897.26 GPRESSURE: 2841 -4299.25 -42.3435 -86.1632 -43.3146 -4399.88 -8.2039 -90.7219 -3.61372 -3893.71 ENERGY: 2841 3202.2456 4050.2351 5594.1976 12.8710 -110723.0507 4829.4117 0.0000 0.0000 0.0000 -93034.0897 0.0000 -93034.0897 -93034.0897 0.0000 -4201.7383 -4197.6163 369451.9076 -4201.7383 -4197.6163 PRESSURE: 2842 -4308.77 -41.4396 -89.4089 -41.4396 -4409.6 -7.04389 -89.4089 -7.04389 -3902.33 GPRESSURE: 2842 -4299.47 -40.4931 -85.1675 -40.9679 -4400.61 -6.69664 -89.9154 -1.97661 -3894.93 ENERGY: 2842 3204.2430 4054.5507 5594.1244 12.8762 -110732.1208 4831.5372 0.0000 0.0000 0.0000 -93034.7893 0.0000 -93034.7893 -93034.7893 0.0000 -4206.8991 -4198.3356 369451.9076 -4206.8991 -4198.3356 PRESSURE: 2843 -4324.49 -33.7425 -87.0863 -33.7425 -4420.6 -5.42688 -87.0863 -5.42688 -3915.1 GPRESSURE: 2843 -4299.7 -36.8958 -83.147 -36.3698 -4402.24 -3.69988 -88.2582 1.23586 -3897.34 ENERGY: 2843 3211.1863 4064.2392 5594.0235 12.9174 -110750.4460 4836.2689 0.0000 0.0000 0.0000 -93031.8107 0.0000 -93031.8107 -93031.8107 0.0000 -4220.0654 -4199.7620 369451.9076 -4220.0654 -4199.7620 LINE MINIMIZER BRACKET: DX 0.000635885 0.00127177 DU -0.699633 2.97865 DUDX -2224.73 67.8598 4704.05 PRESSURE: 2844 -4308.11 -41.8353 -89.5165 -41.8353 -4409.18 -7.14336 -89.5165 -7.14336 -3901.8 GPRESSURE: 2844 -4299.47 -40.6843 -85.259 -41.2068 -4400.55 -6.86647 -89.9868 -2.15878 -3894.83 ENERGY: 2844 3203.9991 4054.1032 5594.1311 12.8752 -110731.2305 4831.3177 0.0000 0.0000 0.0000 -93034.8041 0.0000 -93034.8041 -93034.8041 0.0000 -4206.3604 -4198.2837 369451.9076 -4206.3604 -4198.2837 LINE MINIMIZER BRACKET: DX 0.000572296 6.35885e-05 DU -0.714433 0.0148001 DUDX -2224.73 -162.089 67.8598 PRESSURE: 2845 -4308.24 -41.7625 -89.4962 -41.7625 -4409.26 -7.12822 -89.4962 -7.12822 -3901.88 GPRESSURE: 2845 -4299.47 -40.6536 -85.2429 -41.1659 -4400.56 -6.83678 -89.9741 -2.12635 -3894.83 ENERGY: 2845 3204.0484 4054.1948 5594.1297 12.8754 -110731.4052 4831.3626 0.0000 0.0000 0.0000 -93034.7942 0.0000 -93034.7942 -93034.7942 0.0000 -4206.4618 -4198.2861 369451.9076 -4206.4618 -4198.2861 LINE MINIMIZER BRACKET: DX 0.000572296 1.30522e-05 DU -0.714433 0.00987521 DUDX -2224.73 -162.089 -114.883 PRESSURE: 2846 -4308.11 -41.8353 -89.5165 -41.8353 -4409.18 -7.14336 -89.5165 -7.14336 -3901.8 GPRESSURE: 2846 -4299.47 -40.6843 -85.259 -41.2068 -4400.55 -6.86646 -89.9868 -2.15878 -3894.83 ENERGY: 2846 3203.9991 4054.1032 5594.1311 12.8752 -110731.2305 4831.3177 0.0000 0.0000 0.0000 -93034.8041 0.0000 -93034.8041 -93034.8041 0.0000 -4206.3604 -4198.2838 369451.9076 -4206.3604 -4198.2838 LINE MINIMIZER REDUCING GRADIENT FROM 4895.98 TO 4.89598 PRESSURE: 2847 -4301.55 -41.9865 -89.6317 -41.9865 -4397.68 -6.34748 -89.6317 -6.34748 -3891.85 GPRESSURE: 2847 -4300.87 -42.7093 -86.4593 -42.5203 -4399.56 -5.15004 -89.8033 -1.23872 -3893.25 ENERGY: 2847 3199.9768 4055.2675 5594.0357 12.8777 -110732.3391 4833.1616 0.0000 0.0000 0.0000 -93037.0197 0.0000 -93037.0197 -93037.0197 0.0000 -4197.0271 -4197.8970 369451.9076 -4197.0271 -4197.8970 PRESSURE: 2848 -4296.06 -42.1856 -89.7062 -42.1856 -4387.18 -5.64043 -89.7062 -5.64043 -3882.87 GPRESSURE: 2848 -4302.27 -44.7725 -87.6066 -43.873 -4398.55 -3.52953 -89.5606 -0.42152 -3891.7 ENERGY: 2848 3197.0109 4056.7896 5593.9532 12.8934 -110733.4969 4835.1656 0.0000 0.0000 0.0000 -93037.6843 0.0000 -93037.6843 -93037.6843 0.0000 -4188.7037 -4197.5038 369451.9076 -4188.7037 -4197.5038 PRESSURE: 2849 -4287.87 -42.5722 -89.63 -42.5722 -4369.24 -4.06725 -89.63 -4.06725 -3867.77 GPRESSURE: 2849 -4304.63 -48.8615 -89.6059 -46.5459 -4396.44 -0.171379 -88.75 1.32639 -3888.58 ENERGY: 2849 3194.2635 4060.9057 5593.8274 12.9642 -110735.8616 4839.6862 0.0000 0.0000 0.0000 -93034.2146 0.0000 -93034.2146 -93034.2146 0.0000 -4174.9602 -4196.5535 369451.9076 -4174.9602 -4196.5535 LINE MINIMIZER BRACKET: DX 0.000608108 0.00121622 DU -0.664591 3.46967 DUDX -2352.18 209.617 5398.88 PRESSURE: 2850 -4296.55 -42.1739 -89.7156 -42.1739 -4388.13 -5.71619 -89.7156 -5.71619 -3883.72 GPRESSURE: 2850 -4302.11 -44.5758 -87.5082 -43.7462 -4398.6 -3.69719 -89.6017 -0.506827 -3891.85 TIMING: 2850 CPU: 32.108, 0.0108871/step Wall: 32.108, 0.0108871/step, 0.00347782 hours remaining, 3815.773438 MB of memory 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 3197.2598 4056.6213 5593.9609 12.8912 -110733.3573 4834.9577 0.0000 0.0000 0.0000 -93037.6663 0.0000 -93037.6663 -93037.6663 0.0000 -4189.4681 -4197.5213 369451.9076 -4189.4681 -4197.5213 LINE MINIMIZER BRACKET: DX 6.08108e-05 0.00121622 DU -0.0179706 3.46967 DUDX -47.385 209.617 5398.88 PRESSURE: 2851 -4296.18 -42.1804 -89.7127 -42.1804 -4387.39 -5.66148 -89.7127 -5.66148 -3883.06 GPRESSURE: 2851 -4302.25 -44.7283 -87.5911 -43.8437 -4398.57 -3.56995 -89.5742 -0.444952 -3891.74 ENERGY: 2851 3197.0616 4056.7543 5593.9548 12.8929 -110733.4811 4835.1223 0.0000 0.0000 0.0000 -93037.6951 0.0000 -93037.6951 -93037.6951 0.0000 -4188.8754 -4197.5211 369451.9076 -4188.8754 -4197.5211 LINE MINIMIZER BRACKET: DX 4.81933e-05 1.26174e-05 DU -0.028779 0.0108084 DUDX -47.385 156.242 209.617 PRESSURE: 2852 -4296.21 -42.1813 -89.7101 -42.1813 -4387.48 -5.66761 -89.7101 -5.66761 -3883.12 GPRESSURE: 2852 -4302.23 -44.714 -87.58 -43.8352 -4398.58 -3.5838 -89.5739 -0.451156 -3891.75 ENERGY: 2852 3197.0819 4056.7404 5593.9554 12.8927 -110733.4694 4835.1052 0.0000 0.0000 0.0000 -93037.6937 0.0000 -93037.6937 -93037.6937 0.0000 -4188.9377 -4197.5221 369451.9076 -4188.9377 -4197.5221 LINE MINIMIZER BRACKET: DX 4.99723e-06 1.26174e-05 DU -0.00145757 0.0108084 DUDX 135.099 156.242 209.617 PRESSURE: 2853 -4296.18 -42.1804 -89.7127 -42.1804 -4387.39 -5.66148 -89.7127 -5.66148 -3883.06 GPRESSURE: 2853 -4302.25 -44.7283 -87.5911 -43.8437 -4398.57 -3.56995 -89.5742 -0.44495 -3891.74 ENERGY: 2853 3197.0616 4056.7543 5593.9548 12.8929 -110733.4811 4835.1223 0.0000 0.0000 0.0000 -93037.6951 0.0000 -93037.6951 -93037.6951 0.0000 -4188.8754 -4197.5211 369451.9076 -4188.8754 -4197.5211 LINE MINIMIZER REDUCING GRADIENT FROM 5045.79 TO 5.04579 PRESSURE: 2854 -4286.13 -42.9493 -87.1821 -42.9493 -4379.98 -3.28539 -87.1821 -3.28539 -3877.3 GPRESSURE: 2854 -4300.11 -46.162 -85.5259 -44.9169 -4398.79 -1.91033 -86.6366 -0.244438 -3893.39 ENERGY: 2854 3194.4458 4055.3879 5593.8427 12.8763 -110733.6302 4837.4445 0.0000 0.0000 0.0000 -93039.6329 0.0000 -93039.6329 -93039.6329 0.0000 -4181.1393 -4197.4311 369451.9076 -4181.1393 -4197.4311 PRESSURE: 2855 -4277.33 -43.6811 -84.6618 -43.6811 -4373.78 -0.92476 -84.6618 -0.92476 -3872.75 GPRESSURE: 2855 -4298.03 -47.5406 -83.4645 -45.9332 -4399.08 -0.282922 -83.6793 -0.0743474 -3895.19 ENERGY: 2855 3193.0226 4054.4158 5593.7428 12.8693 -110733.9027 4839.9390 0.0000 0.0000 0.0000 -93039.9131 0.0000 -93039.9131 -93039.9131 0.0000 -4174.6173 -4197.4355 369451.9076 -4174.6173 -4197.4355 PRESSURE: 2856 -4263.05 -45.233 -79.3907 -45.233 -4364.92 3.76424 -79.3907 3.76424 -3866.73 GPRESSURE: 2856 -4293.64 -50.3469 -79.0589 -48.0119 -4399.81 2.87769 -77.4622 0.197287 -3898.76 ENERGY: 2856 3193.7660 4053.6533 5593.5800 12.8841 -110734.5421 4845.4796 0.0000 0.0000 0.0000 -93035.1791 0.0000 -93035.1791 -93035.1791 0.0000 -4164.9035 -4197.4031 369451.9076 -4164.9035 -4197.4031 LINE MINIMIZER BRACKET: DX 0.000574098 0.0011482 DU -0.280214 4.73405 DUDX -2020.95 1021.91 7179.18 PRESSURE: 2857 -4280.2 -43.4189 -85.5139 -43.4189 -4375.71 -1.7347 -85.5139 -1.7347 -3874.15 GPRESSURE: 2857 -4298.75 -47.061 -84.1597 -45.576 -4398.95 -0.844752 -84.6837 -0.142371 -3894.57 ENERGY: 2857 3193.3706 4054.7007 5593.7752 12.8706 -110733.7962 4839.0751 0.0000 0.0000 0.0000 -93040.0040 0.0000 -93040.0040 -93040.0040 0.0000 -4176.6881 -4197.4227 369451.9076 -4176.6881 -4197.4227 LINE MINIMIZER BRACKET: DX 0.000379835 0.000194263 DU -0.371102 0.0908887 DUDX -2020.95 -9.86957 1021.91 PRESSURE: 2858 -4279.9 -43.442 -85.4294 -43.442 -4375.51 -1.63927 -85.4294 -1.63927 -3873.98 GPRESSURE: 2858 -4298.67 -47.1061 -84.0908 -45.6083 -4398.96 -0.774825 -84.5844 -0.121509 -3894.6 ENERGY: 2858 3193.3296 4054.6701 5593.7719 12.8704 -110733.7933 4839.1606 0.0000 0.0000 0.0000 -93039.9906 0.0000 -93039.9906 -93039.9906 0.0000 -4176.4613 -4197.4094 369451.9076 -4176.4613 -4197.4094 LINE MINIMIZER BRACKET: DX 0.000379835 1.94263e-05 DU -0.371102 0.0134362 DUDX -2020.95 -9.86957 93.139 PRESSURE: 2859 -4280.17 -43.4206 -85.5075 -43.4206 -4375.7 -1.72608 -85.5075 -1.72608 -3874.14 GPRESSURE: 2859 -4298.75 -47.0651 -84.1548 -45.5786 -4398.95 -0.838533 -84.6759 -0.141367 -3894.57 ENERGY: 2859 3193.3664 4054.6976 5593.7749 12.8706 -110733.8001 4839.0836 0.0000 0.0000 0.0000 -93040.0070 0.0000 -93040.0070 -93040.0070 0.0000 -4176.6699 -4197.4258 369451.9076 -4176.6699 -4197.4258 LINE MINIMIZER BRACKET: DX 1.94263e-06 1.74837e-05 DU -0.00299771 0.0164339 DUDX -9.86957 0.403169 93.139 LINE MINIMIZER REDUCING GRADIENT FROM 4994.84 TO 4.99484 PRESSURE: 2860 -4286.02 -44.0629 -86.9142 -44.0629 -4382.98 -1.71183 -86.9142 -1.71183 -3884.22 GPRESSURE: 2860 -4296.61 -46.05 -84.7307 -44.7068 -4396.64 -0.896963 -85.471 -1.45659 -3897.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 3196.1537 4052.5324 5593.6713 12.8660 -110738.8882 4841.5878 0.0000 0.0000 0.0000 -93042.0771 0.0000 -93042.0771 -93042.0771 0.0000 -4184.4058 -4196.8919 369451.9076 -4184.4058 -4196.8919 PRESSURE: 2861 -4293 -44.7968 -88.3329 -44.7968 -4391.51 -1.69775 -88.3329 -1.69775 -3895.34 GPRESSURE: 2861 -4294.44 -45.1172 -85.325 -43.9119 -4394.47 -0.986505 -86.2846 -2.79334 -3900.29 ENERGY: 2861 3200.0343 4050.7140 5593.5857 12.8698 -110744.0432 4844.2426 0.0000 0.0000 0.0000 -93042.5967 0.0000 -93042.5967 -93042.5967 0.0000 -4193.2829 -4196.3982 369451.9076 -4193.2829 -4196.3982 PRESSURE: 2862 -4310.31 -46.282 -91.0464 -46.282 -4411.81 -1.62749 -91.0464 -1.62749 -3920.88 GPRESSURE: 2862 -4289.96 -43.223 -86.4017 -42.3036 -4390.01 -1.1814 -87.7732 -5.49961 -3906.2 ENERGY: 2862 3211.0793 4048.1188 5593.4693 12.9030 -110754.4487 4850.0272 0.0000 0.0000 0.0000 -93038.8511 0.0000 -93038.8511 -93038.8511 0.0000 -4214.3355 -4195.3889 369451.9076 -4214.3355 -4195.3889 LINE MINIMIZER BRACKET: DX 0.000581988 0.00116398 DU -0.519658 3.7456 DUDX -2265.75 474.653 6001.79 PRESSURE: 2863 -4291.71 -44.6684 -88.0948 -44.6684 -4389.96 -1.73189 -88.0948 -1.73189 -3893.36 GPRESSURE: 2863 -4294.83 -45.2787 -85.2303 -44.0469 -4394.86 -1.00064 -86.1529 -2.59163 -3899.81 ENERGY: 2863 3199.2824 4051.0047 5593.5993 12.8685 -110743.1603 4843.7709 0.0000 0.0000 0.0000 -93042.6346 0.0000 -93042.6346 -93042.6346 0.0000 -4191.6781 -4196.4991 369451.9076 -4191.6781 -4196.4991 LINE MINIMIZER BRACKET: DX 0.000480989 0.000100999 DU -0.557512 0.0378543 DUDX -2265.75 -1.85399 474.653 LINE MINIMIZER REDUCING GRADIENT FROM 4947.29 TO 4.94729 PRESSURE: 2864 -4302.44 -45.7149 -88.8491 -45.7149 -4399.81 -0.718725 -88.8491 -0.718725 -3899.65 GPRESSURE: 2864 -4291.99 -44.632 -85.5005 -44.0705 -4391.84 1.06609 -86.6304 -1.61024 -3893.15 ENERGY: 2864 3203.4896 4048.2981 5593.4977 12.8647 -110748.7597 4845.8821 0.0000 0.0000 0.0000 -93044.7275 0.0000 -93044.7275 -93044.7275 0.0000 -4200.6332 -4192.3295 369451.9076 -4200.6332 -4192.3295 PRESSURE: 2865 -4314.32 -46.7254 -89.6286 -46.7254 -4410.59 0.214358 -89.6286 0.214358 -3907 GPRESSURE: 2865 -4289.17 -43.948 -85.7813 -44.063 -4388.66 3.03743 -87.1248 -0.720062 -3886.51 ENERGY: 2865 3208.7780 4045.9644 5593.4155 12.8723 -110754.3206 4848.1254 0.0000 0.0000 0.0000 -93045.1649 0.0000 -93045.1649 -93045.1649 0.0000 -4210.6358 -4188.1168 369451.9076 -4210.6358 -4188.1168 PRESSURE: 2866 -4341.39 -48.9165 -90.9599 -48.9165 -4435.56 2.16017 -90.9599 2.16017 -3924.98 GPRESSURE: 2866 -4283.41 -42.7704 -86.0784 -44.2561 -4382.46 7.01396 -87.8369 1.11231 -3873.42 ENERGY: 2866 3222.6049 4042.4145 5593.3095 12.9220 -110765.5202 4853.0221 0.0000 0.0000 0.0000 -93041.2473 0.0000 -93041.2473 -93041.2473 0.0000 -4233.9782 -4179.7625 369451.9076 -4233.9782 -4179.7625 LINE MINIMIZER BRACKET: DX 0.000578542 0.00115708 DU -0.437367 3.91763 DUDX -2186.53 581.945 6151.67 PRESSURE: 2867 -4311.65 -46.4887 -89.4594 -46.4887 -4408.21 0.0191857 -89.4594 0.0191857 -3905.32 GPRESSURE: 2867 -4289.8 -44.0814 -85.7214 -44.0471 -4389.41 2.61606 -87.0212 -0.903528 -3887.96 ENERGY: 2867 3207.5358 4046.4402 5593.4317 12.8697 -110753.1344 4847.6262 0.0000 0.0000 0.0000 -93045.2308 0.0000 -93045.2308 -93045.2308 0.0000 -4208.3922 -4189.0578 369451.9076 -4208.3922 -4189.0578 LINE MINIMIZER BRACKET: DX 0.00045272 0.000125821 DU -0.503248 0.0658814 DUDX -2186.53 -20.8291 581.945 PRESSURE: 2868 -4311.92 -46.5177 -89.4786 -46.5177 -4408.45 0.0466464 -89.4786 0.0466464 -3905.5 GPRESSURE: 2868 -4289.75 -44.0739 -85.7305 -44.053 -4389.35 2.66596 -87.034 -0.87777 -3887.82 ENERGY: 2868 3207.6577 4046.3919 5593.4301 12.8699 -110753.2613 4847.6758 0.0000 0.0000 0.0000 -93045.2359 0.0000 -93045.2359 -93045.2359 0.0000 -4208.6229 -4188.9723 369451.9076 -4208.6229 -4188.9723 LINE MINIMIZER BRACKET: DX 1.25821e-05 0.000113239 DU -0.00512882 0.0710102 DUDX -20.8291 39.3817 581.945 PRESSURE: 2869 -4311.9 -46.5152 -89.4774 -46.5152 -4408.43 0.0445904 -89.4774 0.0445904 -3905.48 GPRESSURE: 2869 -4289.75 -44.075 -85.7304 -44.0526 -4389.35 2.66168 -87.0334 -0.879741 -3887.84 ENERGY: 2869 3207.6455 4046.3967 5593.4302 12.8699 -110753.2492 4847.6708 0.0000 0.0000 0.0000 -93045.2361 0.0000 -93045.2361 -93045.2361 0.0000 -4208.6005 -4188.9815 369451.9076 -4208.6005 -4188.9815 LINE MINIMIZER BRACKET: DX 1.13239e-05 1.25821e-06 DU -0.00526885 0.000140029 DUDX -20.8291 33.3555 39.3817 PRESSURE: 2870 -4311.87 -46.5119 -89.4764 -46.5119 -4408.4 0.0432068 -89.4764 0.0432068 -3905.46 GPRESSURE: 2870 -4289.76 -44.075 -85.73 -44.0516 -4389.36 2.65869 -87.033 -0.880874 -3887.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 3207.6345 4046.4010 5593.4304 12.8699 -110753.2365 4847.6664 0.0000 0.0000 0.0000 -93045.2344 0.0000 -93045.2344 -93045.2344 0.0000 -4208.5784 -4188.9877 369451.9076 -4208.5784 -4188.9877 LINE MINIMIZER BRACKET: DX 1.13239e-06 1.25821e-06 DU -0.00167871 0.000140029 DUDX 27.9091 33.3555 39.3817 PRESSURE: 2871 -4311.9 -46.5152 -89.4774 -46.5152 -4408.43 0.0445917 -89.4774 0.0445917 -3905.48 GPRESSURE: 2871 -4289.75 -44.075 -85.7304 -44.0526 -4389.35 2.66169 -87.0334 -0.879745 -3887.84 ENERGY: 2871 3207.6455 4046.3967 5593.4302 12.8699 -110753.2492 4847.6708 0.0000 0.0000 0.0000 -93045.2360 0.0000 -93045.2360 -93045.2360 0.0000 -4208.6005 -4188.9815 369451.9076 -4208.6005 -4188.9815 LINE MINIMIZER REDUCING GRADIENT FROM 4325.32 TO 4.32532 PRESSURE: 2872 -4306.7 -44.4105 -90.1718 -44.4105 -4403.61 2.40848 -90.1718 2.40848 -3896.41 GPRESSURE: 2872 -4287.5 -41.9564 -86.5442 -42.759 -4388.52 4.69789 -88.3171 1.03639 -3881.52 ENERGY: 2872 3207.0353 4042.4640 5593.3535 12.8661 -110752.4274 4849.6097 0.0000 0.0000 0.0000 -93047.0988 0.0000 -93047.0988 -93047.0988 0.0000 -4202.2399 -4185.8475 369451.9076 -4202.2399 -4185.8475 PRESSURE: 2873 -4302.49 -42.2724 -90.8853 -42.2724 -4399.87 4.80167 -90.8853 4.80167 -3888.33 GPRESSURE: 2873 -4285.24 -39.8288 -87.3746 -41.4647 -4387.78 6.73532 -89.6037 2.96464 -3875.3 ENERGY: 2873 3207.4169 4038.9059 5593.2894 12.8706 -110751.6451 4851.6491 0.0000 0.0000 0.0000 -93047.5132 0.0000 -93047.5132 -93047.5132 0.0000 -4196.8947 -4182.7735 369451.9076 -4196.8947 -4182.7735 PRESSURE: 2874 -4296.9 -37.8627 -92.2521 -37.8627 -4395.26 9.65788 -92.2521 9.65788 -3874.91 GPRESSURE: 2874 -4280.62 -35.5126 -88.9406 -38.8235 -4386.19 10.8022 -92.0973 6.82568 -3862.89 ENERGY: 2874 3211.1649 4032.9117 5593.1994 12.9044 -110749.9842 4856.0364 0.0000 0.0000 0.0000 -93043.7674 0.0000 -93043.7674 -93043.7674 0.0000 -4189.0230 -4176.5668 369451.9076 -4189.0230 -4176.5668 LINE MINIMIZER BRACKET: DX 0.000609631 0.00121926 DU -0.414359 3.74578 DUDX -1908.36 513.143 5381.33 PRESSURE: 2875 -4303.28 -42.7531 -90.7342 -42.7531 -4400.55 4.2721 -90.7342 4.2721 -3889.94 GPRESSURE: 2875 -4285.7 -40.3062 -87.1971 -41.7604 -4387.89 6.28582 -89.3282 2.53811 -3876.58 ENERGY: 2875 3207.2510 4039.6396 5593.3021 12.8690 -110751.7748 4851.2019 0.0000 0.0000 0.0000 -93047.5111 0.0000 -93047.5111 -93047.5111 0.0000 -4197.9218 -4183.3934 369451.9076 -4197.9218 -4183.3934 LINE MINIMIZER BRACKET: DX 0.000131128 0.00121926 DU -0.00203333 3.74578 DUDX -8.16219 513.143 5381.33 PRESSURE: 2876 -4302.88 -42.5033 -90.8294 -42.5033 -4400.2 4.54855 -90.8294 4.54855 -3889.12 GPRESSURE: 2876 -4285.48 -40.057 -87.3066 -41.6047 -4387.84 6.52104 -89.4888 2.7619 -3875.94 ENERGY: 2876 3207.3306 4039.2599 5593.2955 12.8698 -110751.7221 4851.4315 0.0000 0.0000 0.0000 -93047.5348 0.0000 -93047.5348 -93047.5348 0.0000 -4197.4022 -4183.0892 369451.9076 -4197.4022 -4183.0892 LINE MINIMIZER BRACKET: DX 6.74873e-05 6.3641e-05 DU -0.0236786 0.0216453 DUDX -8.16219 260.16 513.143 PRESSURE: 2877 -4302.97 -42.5575 -90.8087 -42.5575 -4400.25 4.49385 -90.8087 4.49385 -3889.29 GPRESSURE: 2877 -4285.53 -40.1114 -87.2827 -41.6381 -4387.83 6.47517 -89.4543 2.71873 -3876.08 ENERGY: 2877 3207.3127 4039.3403 5593.2969 12.8696 -110751.7273 4851.3825 0.0000 0.0000 0.0000 -93047.5253 0.0000 -93047.5253 -93047.5253 0.0000 -4197.5056 -4183.1481 369451.9076 -4197.5056 -4183.1481 LINE MINIMIZER BRACKET: DX 1.43674e-05 6.3641e-05 DU -0.00953863 0.0216453 DUDX 203.039 260.16 513.143 PRESSURE: 2878 -4302.88 -42.5033 -90.8294 -42.5033 -4400.2 4.54855 -90.8294 4.54855 -3889.12 GPRESSURE: 2878 -4285.48 -40.057 -87.3066 -41.6047 -4387.84 6.52106 -89.4888 2.7619 -3875.94 ENERGY: 2878 3207.3306 4039.2599 5593.2955 12.8698 -110751.7221 4851.4315 0.0000 0.0000 0.0000 -93047.5348 0.0000 -93047.5348 -93047.5348 0.0000 -4197.4022 -4183.0892 369451.9076 -4197.4022 -4183.0892 LINE MINIMIZER REDUCING GRADIENT FROM 4688.76 TO 4.68876 PRESSURE: 2879 -4293.15 -42.6258 -90.5321 -42.6258 -4389.74 2.59595 -90.5321 2.59595 -3881.67 GPRESSURE: 2879 -4284.26 -38.9326 -87.671 -41.1877 -4384.75 4.72462 -90.4465 2.22331 -3876.37 ENERGY: 2879 3204.8910 4036.3754 5593.2177 12.8781 -110750.1301 4853.4846 0.0000 0.0000 0.0000 -93049.2833 0.0000 -93049.2833 -93049.2833 0.0000 -4188.1843 -4181.7932 369451.9076 -4188.1843 -4181.7932 PRESSURE: 2880 -4284.43 -42.775 -90.1937 -42.775 -4380.45 0.698979 -90.1937 0.698979 -3875.4 GPRESSURE: 2880 -4282.97 -37.8573 -88.0073 -40.8263 -4381.71 2.96637 -91.3725 1.73245 -3876.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 3203.5292 4033.8945 5593.1515 12.8938 -110748.5639 4855.6442 0.0000 0.0000 0.0000 -93049.4509 0.0000 -93049.4509 -93049.4509 0.0000 -4180.0916 -4180.5531 369451.9076 -4180.0916 -4180.5531 PRESSURE: 2881 -4270.6 -42.9505 -89.5209 -42.9505 -4365.52 -3.08881 -89.5209 -3.08881 -3866.16 GPRESSURE: 2881 -4280.72 -35.6577 -88.7343 -40.0512 -4375.91 -0.606114 -93.2678 0.694566 -3878.53 ENERGY: 2881 3204.0513 4030.1441 5593.0537 12.9475 -110745.6525 4860.2912 0.0000 0.0000 0.0000 -93045.1646 0.0000 -93045.1646 -93045.1646 0.0000 -4167.4273 -4178.3852 369451.9076 -4167.4273 -4178.3852 LINE MINIMIZER BRACKET: DX 0.000563539 0.00112708 DU -0.167609 4.28623 DUDX -1868.21 960.531 6656.46 PRESSURE: 2882 -4287.61 -42.7195 -90.3285 -42.7195 -4383.86 1.4198 -90.3285 1.4198 -3877.69 GPRESSURE: 2882 -4283.44 -38.2652 -87.886 -40.964 -4382.87 3.63534 -91.0252 1.91838 -3876.77 ENERGY: 2882 3203.9218 4034.7940 5593.1754 12.8869 -110749.1644 4854.8070 0.0000 0.0000 0.0000 -93049.5793 0.0000 -93049.5793 -93049.5793 0.0000 -4183.0544 -4181.0247 369451.9076 -4183.0544 -4181.0247 LINE MINIMIZER BRACKET: DX 0.000348389 0.00021515 DU -0.296049 0.12844 DUDX -1868.21 -120.498 960.531 PRESSURE: 2883 -4287.28 -42.7143 -90.3163 -42.7143 -4383.54 1.35779 -90.3163 1.35779 -3877.45 GPRESSURE: 2883 -4283.39 -38.2129 -87.8992 -40.9388 -4382.77 3.57906 -91.0604 1.90917 -3876.78 ENERGY: 2883 3203.8754 4034.7014 5593.1729 12.8875 -110749.1079 4854.8900 0.0000 0.0000 0.0000 -93049.5805 0.0000 -93049.5805 -93049.5805 0.0000 -4182.7546 -4180.9810 369451.9076 -4182.7546 -4180.9810 LINE MINIMIZER BRACKET: DX 2.1515e-05 0.000193635 DU -0.001234 0.129674 DUDX -120.498 -12.4748 960.531 PRESSURE: 2884 -4286.99 -42.7233 -90.3043 -42.7233 -4383.23 1.28699 -90.3043 1.28699 -3877.22 GPRESSURE: 2884 -4283.35 -38.1811 -87.9099 -40.9302 -4382.68 3.51317 -91.0916 1.88707 -3876.79 ENERGY: 2884 3203.8351 4034.6186 5593.1707 12.8881 -110749.0513 4854.9649 0.0000 0.0000 0.0000 -93049.5739 0.0000 -93049.5739 -93049.5739 0.0000 -4182.4802 -4180.9360 369451.9076 -4182.4802 -4180.9360 LINE MINIMIZER BRACKET: DX 2.1515e-05 1.93635e-05 DU -0.001234 0.00659703 DUDX -120.498 -12.4748 84.8276 PRESSURE: 2885 -4287.25 -42.7147 -90.3171 -42.7147 -4383.5 1.35011 -90.3171 1.35011 -3877.43 GPRESSURE: 2885 -4283.38 -38.209 -87.9024 -40.9373 -4382.76 3.57202 -91.0656 1.90639 -3876.78 ENERGY: 2885 3203.8713 4034.6931 5593.1727 12.8876 -110749.1012 4854.8975 0.0000 0.0000 0.0000 -93049.5789 0.0000 -93049.5789 -93049.5789 0.0000 -4182.7261 -4180.9755 369451.9076 -4182.7261 -4180.9755 LINE MINIMIZER BRACKET: DX 2.1515e-05 1.93635e-06 DU -0.001234 0.00159655 DUDX -120.498 -12.4748 -2.76675 PRESSURE: 2886 -4287.28 -42.7143 -90.3163 -42.7143 -4383.54 1.35779 -90.3163 1.35779 -3877.45 GPRESSURE: 2886 -4283.39 -38.2129 -87.8992 -40.9388 -4382.77 3.57905 -91.0604 1.90916 -3876.78 ENERGY: 2886 3203.8754 4034.7014 5593.1729 12.8875 -110749.1079 4854.8900 0.0000 0.0000 0.0000 -93049.5806 0.0000 -93049.5806 -93049.5806 0.0000 -4182.7546 -4180.9810 369451.9076 -4182.7546 -4180.9810 LINE MINIMIZER REDUCING GRADIENT FROM 4721.59 TO 4.72159 PRESSURE: 2887 -4286.1 -45.3954 -88.3597 -45.3954 -4383.93 0.943605 -88.3597 0.943605 -3878.07 GPRESSURE: 2887 -4281.86 -39.701 -86.8371 -43.0009 -4381.82 3.19021 -90.0544 2.60958 -3876.42 ENERGY: 2887 3204.2691 4035.1108 5593.0691 12.8727 -110753.5612 4856.6308 0.0000 0.0000 0.0000 -93051.6087 0.0000 -93051.6087 -93051.6087 0.0000 -4182.7005 -4180.0355 369451.9076 -4182.7005 -4180.0355 PRESSURE: 2888 -4286.06 -48.0361 -86.4198 -48.0361 -4385.46 0.573764 -86.4198 0.573764 -3879.69 GPRESSURE: 2888 -4280.45 -41.1739 -85.8158 -45.0528 -4380.96 2.81562 -89.0818 3.33889 -3876.1 ENERGY: 2888 3205.5841 4035.8186 5592.9797 12.8691 -110758.0902 4858.4800 0.0000 0.0000 0.0000 -93052.3587 0.0000 -93052.3587 -93052.3587 0.0000 -4183.7387 -4179.1696 369451.9076 -4183.7387 -4179.1696 PRESSURE: 2889 -4288.83 -53.2481 -82.3598 -53.2481 -4391.71 -0.237995 -82.3598 -0.237995 -3886 GPRESSURE: 2889 -4277.37 -44.135 -83.6604 -49.1649 -4379.25 1.91886 -87.0318 4.66799 -3875.66 ENERGY: 2889 3210.9863 4038.1290 5592.8440 12.8957 -110767.1451 4862.5122 0.0000 0.0000 0.0000 -93049.7778 0.0000 -93049.7778 -93049.7778 0.0000 -4188.8449 -4177.4277 369451.9076 -4188.8449 -4177.4277 LINE MINIMIZER BRACKET: DX 0.000575574 0.00115115 DU -0.750037 2.58092 DUDX -2405.18 -83.1647 4589.51 PRESSURE: 2890 -4286.13 -48.5746 -86.0396 -48.5746 -4385.89 0.470977 -86.0396 0.470977 -3880.11 GPRESSURE: 2890 -4280.11 -41.4833 -85.6205 -45.4763 -4380.79 2.71198 -88.8996 3.45291 -3876.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 3205.9577 4035.9959 5592.9635 12.8698 -110758.9718 4858.8630 0.0000 0.0000 0.0000 -93052.3218 0.0000 -93052.3218 -93052.3218 0.0000 -4184.0425 -4178.9710 369451.9076 -4184.0425 -4178.9710 LINE MINIMIZER BRACKET: DX 0.000575574 0.000115115 DU -0.750037 0.036905 DUDX -2405.18 -83.1647 382.293 PRESSURE: 2891 -4286.07 -48.0916 -86.3805 -48.0916 -4385.51 0.560937 -86.3805 0.560937 -3879.74 GPRESSURE: 2891 -4280.42 -41.2059 -85.7961 -45.0963 -4380.95 2.80261 -89.0628 3.34816 -3876.1 ENERGY: 2891 3205.6209 4035.8363 5592.9780 12.8692 -110758.1860 4858.5192 0.0000 0.0000 0.0000 -93052.3625 0.0000 -93052.3625 -93052.3625 0.0000 -4183.7734 -4179.1546 369451.9076 -4183.7734 -4179.1546 LINE MINIMIZER BRACKET: DX 1.18555e-05 0.000103259 DU -0.00374972 0.0406548 DUDX -83.1647 -35.3136 382.293 PRESSURE: 2892 -4286.07 -48.1386 -86.3534 -48.1386 -4385.53 0.560473 -86.3534 0.560473 -3879.77 GPRESSURE: 2892 -4280.38 -41.2323 -85.7853 -45.1328 -4380.92 2.80226 -89.0535 3.36759 -3876.08 ENERGY: 2892 3205.6532 4035.8518 5592.9765 12.8692 -110758.2571 4858.5534 0.0000 0.0000 0.0000 -93052.3529 0.0000 -93052.3529 -93052.3529 0.0000 -4183.7911 -4179.1283 369451.9076 -4183.7911 -4179.1283 LINE MINIMIZER BRACKET: DX 1.18555e-05 1.03259e-05 DU -0.00374972 0.00954546 DUDX -83.1647 -35.3136 6.47344 PRESSURE: 2893 -4286.07 -48.1014 -86.384 -48.1014 -4385.51 0.565081 -86.384 0.565081 -3879.74 GPRESSURE: 2893 -4280.41 -41.2135 -85.8013 -45.1051 -4380.94 2.80657 -89.0681 3.35431 -3876.09 ENERGY: 2893 3205.6241 4035.8379 5592.9778 12.8692 -110758.1894 4858.5226 0.0000 0.0000 0.0000 -93052.3579 0.0000 -93052.3579 -93052.3579 0.0000 -4183.7713 -4179.1482 369451.9076 -4183.7713 -4179.1482 LINE MINIMIZER BRACKET: DX 1.18555e-05 1.03259e-06 DU -0.00374972 0.00460821 DUDX -83.1647 -35.3136 -31.1189 PRESSURE: 2894 -4286.07 -48.0916 -86.3805 -48.0916 -4385.51 0.560938 -86.3805 0.560938 -3879.74 GPRESSURE: 2894 -4280.42 -41.2059 -85.7961 -45.0963 -4380.95 2.80261 -89.0628 3.34816 -3876.1 ENERGY: 2894 3205.6209 4035.8363 5592.9780 12.8692 -110758.1860 4858.5192 0.0000 0.0000 0.0000 -93052.3625 0.0000 -93052.3625 -93052.3625 0.0000 -4183.7734 -4179.1546 369451.9076 -4183.7734 -4179.1546 LINE MINIMIZER REDUCING GRADIENT FROM 5166.49 TO 5.16649 PRESSURE: 2895 -4291.94 -47.4078 -88.3842 -47.4078 -4389.39 2.25652 -88.3842 2.25652 -3882.47 GPRESSURE: 2895 -4279.52 -41.3454 -86.8948 -45.3752 -4378.86 3.72734 -89.828 4.60783 -3872.72 ENERGY: 2895 3207.2706 4038.4165 5592.9158 12.8495 -110766.2707 4860.3714 0.0000 0.0000 0.0000 -93054.4469 0.0000 -93054.4469 -93054.4469 0.0000 -4187.9333 -4177.0325 369451.9076 -4187.9333 -4177.0325 PRESSURE: 2896 -4299.02 -46.6935 -90.4062 -46.6935 -4394.44 3.93137 -90.4062 3.93137 -3886.41 GPRESSURE: 2896 -4278.74 -41.4833 -88.0249 -45.6496 -4376.82 4.62143 -90.6274 5.82464 -3869.53 ENERGY: 2896 3209.9106 4041.2917 5592.8662 12.8370 -110774.4815 4862.3510 0.0000 0.0000 0.0000 -93055.2250 0.0000 -93055.2250 -93055.2250 0.0000 -4193.2891 -4175.0305 369451.9076 -4193.2891 -4175.0305 PRESSURE: 2897 -4316.57 -45.1443 -94.2623 -45.1443 -4407.95 7.2999 -94.2623 7.2999 -3897.27 GPRESSURE: 2897 -4277.28 -41.7307 -90.1629 -46.1925 -4372.78 6.3555 -92.1154 8.23484 -3863.12 ENERGY: 2897 3218.1718 4047.9275 5592.8049 12.8335 -110790.9787 4866.7028 0.0000 0.0000 0.0000 -93052.5382 0.0000 -93052.5382 -93052.5382 0.0000 -4207.2652 -4171.0621 369451.9076 -4207.2652 -4171.0621 LINE MINIMIZER BRACKET: DX 0.000546 0.001092 DU -0.778071 2.68677 DUDX -2601.66 -29.4765 5152.73 PRESSURE: 2898 -4300.57 -46.539 -90.8155 -46.539 -4395.59 4.26817 -90.8155 4.26817 -3887.3 GPRESSURE: 2898 -4278.58 -41.5042 -88.2573 -45.6999 -4376.42 4.79758 -90.7939 6.06827 -3868.88 ENERGY: 2898 3210.5576 4041.9021 5592.8578 12.8354 -110776.1216 4862.7625 0.0000 0.0000 0.0000 -93055.2062 0.0000 -93055.2062 -93055.2062 0.0000 -4194.4856 -4174.6262 369451.9076 -4194.4856 -4174.6262 LINE MINIMIZER BRACKET: DX 0.000546 0.0001092 DU -0.778071 0.0187696 DUDX -2601.66 -29.4765 486.26 PRESSURE: 2899 -4299.17 -46.6857 -90.441 -46.6857 -4394.55 3.97061 -90.441 3.97061 -3886.49 GPRESSURE: 2899 -4278.72 -41.493 -88.0416 -45.6629 -4376.78 4.64419 -90.6379 5.85421 -3869.47 ENERGY: 2899 3209.9735 4041.3522 5592.8653 12.8368 -110774.6425 4862.3919 0.0000 0.0000 0.0000 -93055.2227 0.0000 -93055.2227 -93055.2227 0.0000 -4193.4037 -4174.9872 369451.9076 -4193.4037 -4174.9872 LINE MINIMIZER BRACKET: DX 0.000546 1.092e-05 DU -0.778071 0.00233483 DUDX -2601.66 -29.4765 22.0015 PRESSURE: 2900 -4299.04 -46.6931 -90.4065 -46.6931 -4394.45 3.93593 -90.4065 3.93593 -3886.42 GPRESSURE: 2900 -4278.73 -41.4847 -88.0233 -45.6513 -4376.82 4.62455 -90.6251 5.82821 -3869.52 TIMING: 2900 CPU: 32.6553, 0.0109465/step Wall: 32.6553, 0.0109465/step, 0.00334476 hours remaining, 3815.773438 MB of memory 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 3209.9169 4041.2977 5592.8661 12.8370 -110774.4978 4862.3551 0.0000 0.0000 0.0000 -93055.2250 0.0000 -93055.2250 -93055.2250 0.0000 -4193.3008 -4175.0264 369451.9076 -4193.3008 -4175.0264 LINE MINIMIZER BRACKET: DX 0.000546 1.092e-06 DU -0.778071 2.13785e-06 DUDX -2601.66 -29.4765 -24.3314 PRESSURE: 2901 -4299.02 -46.6934 -90.4062 -46.6934 -4394.44 3.93137 -90.4062 3.93137 -3886.41 GPRESSURE: 2901 -4278.74 -41.4833 -88.0249 -45.6496 -4376.82 4.62143 -90.6274 5.82463 -3869.53 ENERGY: 2901 3209.9106 4041.2917 5592.8662 12.8370 -110774.4815 4862.3510 0.0000 0.0000 0.0000 -93055.2250 0.0000 -93055.2250 -93055.2250 0.0000 -4193.2891 -4175.0305 369451.9076 -4193.2891 -4175.0305 LINE MINIMIZER REDUCING GRADIENT FROM 5639.17 TO 5.63917 PRESSURE: 2902 -4296.14 -45.2561 -90.2962 -45.2561 -4391.24 3.51579 -90.2962 3.51579 -3883.24 GPRESSURE: 2902 -4278.01 -42.3919 -87.2226 -45.9568 -4376.02 3.95407 -89.7041 5.76884 -3868.26 ENERGY: 2902 3208.0006 4044.1174 5592.8334 12.8360 -110779.4112 4864.2690 0.0000 0.0000 0.0000 -93057.3549 0.0000 -93057.3549 -93057.3549 0.0000 -4190.2058 -4174.0980 369451.9076 -4190.2058 -4174.0980 PRESSURE: 2903 -4294.57 -43.7925 -90.0398 -43.7925 -4389.29 3.16385 -90.0398 3.16385 -3881.2 GPRESSURE: 2903 -4277.41 -43.3097 -86.2961 -46.2749 -4375.26 3.33409 -88.6585 5.76509 -3867.01 ENERGY: 2903 3207.2614 4047.2982 5592.8173 12.8425 -110784.4082 4866.3314 0.0000 0.0000 0.0000 -93057.8575 0.0000 -93057.8575 -93057.8575 0.0000 -4188.3540 -4173.2254 369451.9076 -4188.3540 -4173.2254 PRESSURE: 2904 -4294.61 -40.5817 -89.3785 -40.5817 -4388.96 2.34296 -89.3785 2.34296 -3880.69 GPRESSURE: 2904 -4275.8 -44.9819 -84.3851 -46.7361 -4373.6 1.94858 -86.5188 5.62056 -3864.78 ENERGY: 2904 3209.3073 4054.7264 5592.8344 12.8780 -110794.3635 4870.9013 0.0000 0.0000 0.0000 -93053.7161 0.0000 -93053.7161 -93053.7161 0.0000 -4188.0843 -4171.3969 369451.9076 -4188.0843 -4171.3969 LINE MINIMIZER BRACKET: DX 0.000518731 0.00103746 DU -0.502625 4.14139 DUDX -2449.02 749.329 7192.99 PRESSURE: 2905 -4294.83 -44.1012 -90.0914 -44.1012 -4389.59 3.22856 -90.0914 3.22856 -3881.55 GPRESSURE: 2905 -4277.57 -43.095 -86.4914 -46.1905 -4375.4 3.45589 -88.8807 5.75238 -3867.28 ENERGY: 2905 3207.3226 4046.5743 5592.8194 12.8404 -110783.3182 4865.8692 0.0000 0.0000 0.0000 -93057.8922 0.0000 -93057.8922 -93057.8922 0.0000 -4188.6584 -4173.4162 369451.9076 -4188.6584 -4173.4162 LINE MINIMIZER BRACKET: DX 0.000405624 0.000113107 DU -0.537265 0.0346402 DUDX -2449.02 50.9987 749.329 PRESSURE: 2906 -4294.91 -44.2325 -90.125 -44.2325 -4389.72 3.2483 -90.125 3.2483 -3881.66 GPRESSURE: 2906 -4277.58 -43.0401 -86.5766 -46.1812 -4375.47 3.49569 -88.9766 5.74575 -3867.35 ENERGY: 2906 3207.3582 4046.3188 5592.8203 12.8398 -110782.9087 4865.7052 0.0000 0.0000 0.0000 -93057.8664 0.0000 -93057.8664 -93057.8664 0.0000 -4188.7616 -4173.4648 369451.9076 -4188.7616 -4173.4648 LINE MINIMIZER BRACKET: DX 4.05624e-05 0.000113107 DU -0.0257733 0.0346402 DUDX -199.452 50.9987 749.329 PRESSURE: 2907 -4294.84 -44.114 -90.0956 -44.114 -4389.6 3.23018 -90.0956 3.23018 -3881.56 GPRESSURE: 2907 -4277.57 -43.0891 -86.5005 -46.1892 -4375.41 3.45952 -88.8912 5.75146 -3867.28 ENERGY: 2907 3207.3259 4046.5487 5592.8195 12.8404 -110783.2777 4865.8528 0.0000 0.0000 0.0000 -93057.8906 0.0000 -93057.8906 -93057.8906 0.0000 -4188.6689 -4173.4214 369451.9076 -4188.6689 -4173.4214 LINE MINIMIZER BRACKET: DX 4.05624e-06 0.000113107 DU -0.00160655 0.0346402 DUDX 26.0027 50.9987 749.329 PRESSURE: 2908 -4294.83 -44.1012 -90.0914 -44.1012 -4389.59 3.22856 -90.0914 3.22856 -3881.55 GPRESSURE: 2908 -4277.57 -43.095 -86.4914 -46.1905 -4375.4 3.45591 -88.8807 5.75237 -3867.28 ENERGY: 2908 3207.3226 4046.5743 5592.8194 12.8404 -110783.3182 4865.8692 0.0000 0.0000 0.0000 -93057.8922 0.0000 -93057.8922 -93057.8922 0.0000 -4188.6584 -4173.4162 369451.9076 -4188.6584 -4173.4162 LINE MINIMIZER REDUCING GRADIENT FROM 4941.78 TO 4.94178 PRESSURE: 2909 -4282.37 -43.8554 -89.4966 -43.8554 -4380.23 2.1211 -89.4966 2.1211 -3869.32 GPRESSURE: 2909 -4278.31 -44.6477 -87.33 -46.9401 -4378.29 2.33888 -89.7465 5.26838 -3866.78 ENERGY: 2909 3202.7563 4048.4240 5592.7300 12.8329 -110784.1514 4867.5096 0.0000 0.0000 0.0000 -93059.8985 0.0000 -93059.8985 -93059.8985 0.0000 -4177.3048 -4174.4608 369451.9076 -4177.3048 -4174.4608 PRESSURE: 2910 -4270.95 -43.4857 -88.822 -43.4857 -4371.93 0.933341 -88.822 0.933341 -3858.2 GPRESSURE: 2910 -4279.05 -46.095 -88.1056 -47.5875 -4381.17 1.13071 -90.5492 4.698 -3866.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 3199.0916 4050.6065 5592.6542 12.8345 -110785.0483 4869.2765 0.0000 0.0000 0.0000 -93060.5849 0.0000 -93060.5849 -93060.5849 0.0000 -4167.0262 -4175.5470 369451.9076 -4167.0262 -4175.5470 PRESSURE: 2911 -4251.21 -42.8466 -87.4322 -42.8466 -4358.58 -1.37374 -87.4322 -1.37374 -3838.79 GPRESSURE: 2911 -4280.5 -49.1998 -89.6679 -49.0638 -4386.97 -1.20065 -92.1595 3.61402 -3865.59 ENERGY: 2911 3194.4686 4055.9696 5592.5432 12.8655 -110786.8779 4873.1992 0.0000 0.0000 0.0000 -93057.8317 0.0000 -93057.8317 -93057.8317 0.0000 -4149.5265 -4177.6886 369451.9076 -4149.5265 -4177.6886 LINE MINIMIZER BRACKET: DX 0.000546015 0.00109203 DU -0.686456 2.75328 DUDX -2475.59 -5.58084 4958.19 PRESSURE: 2912 -4268.77 -43.3829 -88.6908 -43.3829 -4370.43 0.714703 -88.6908 0.714703 -3856.12 GPRESSURE: 2912 -4279.19 -46.3632 -88.2677 -47.6934 -4381.78 0.911521 -90.7138 4.60192 -3866.37 ENERGY: 2912 3198.4668 4051.0829 5592.6407 12.8360 -110785.2422 4869.6453 0.0000 0.0000 0.0000 -93060.5705 0.0000 -93060.5705 -93060.5705 0.0000 -4165.1065 -4175.7776 369451.9076 -4165.1065 -4175.7776 LINE MINIMIZER BRACKET: DX 0.000546015 0.000109203 DU -0.686456 0.0144464 DUDX -2475.59 -5.58084 489.222 PRESSURE: 2913 -4270.74 -43.4719 -88.8128 -43.4719 -4371.77 0.907585 -88.8128 0.907585 -3857.99 GPRESSURE: 2913 -4279.07 -46.1181 -88.1254 -47.5942 -4381.23 1.10484 -90.5698 4.68515 -3866.41 ENERGY: 2913 3199.0275 4050.6536 5592.6528 12.8347 -110785.0687 4869.3132 0.0000 0.0000 0.0000 -93060.5870 0.0000 -93060.5870 -93060.5870 0.0000 -4166.8335 -4175.5718 369451.9076 -4166.8335 -4175.5718 LINE MINIMIZER BRACKET: DX 1.09203e-05 9.82827e-05 DU -0.00206924 0.0165156 DUDX -5.58084 43.7744 489.222 PRESSURE: 2914 -4270.76 -43.4731 -88.8127 -43.4731 -4371.79 0.90786 -88.8127 0.90786 -3858.01 GPRESSURE: 2914 -4279.07 -46.1152 -88.1227 -47.5933 -4381.22 1.1051 -90.5667 4.68408 -3866.41 ENERGY: 2914 3199.0339 4050.6489 5592.6530 12.8347 -110785.0654 4869.3095 0.0000 0.0000 0.0000 -93060.5855 0.0000 -93060.5855 -93060.5855 0.0000 -4166.8513 -4175.5678 369451.9076 -4166.8513 -4175.5678 LINE MINIMIZER BRACKET: DX 1.09203e-06 9.82827e-05 DU -0.00153057 0.0165156 DUDX 38.8636 43.7744 489.222 PRESSURE: 2915 -4270.74 -43.4719 -88.8128 -43.4719 -4371.77 0.907588 -88.8128 0.907588 -3857.99 GPRESSURE: 2915 -4279.07 -46.1181 -88.1254 -47.5942 -4381.23 1.10483 -90.5698 4.68516 -3866.41 ENERGY: 2915 3199.0275 4050.6536 5592.6528 12.8347 -110785.0687 4869.3132 0.0000 0.0000 0.0000 -93060.5870 0.0000 -93060.5870 -93060.5870 0.0000 -4166.8335 -4175.5718 369451.9076 -4166.8335 -4175.5718 LINE MINIMIZER REDUCING GRADIENT FROM 4943.85 TO 4.94385 PRESSURE: 2916 -4267.74 -43.4249 -89.229 -43.4249 -4365.98 1.00198 -89.229 1.00198 -3852.96 GPRESSURE: 2916 -4279.74 -45.6586 -89.26 -46.3123 -4378.68 0.662413 -91.0814 4.73013 -3865.41 ENERGY: 2916 3197.9655 4052.0766 5592.5302 12.8070 -110788.9880 4871.0284 0.0000 0.0000 0.0000 -93062.5804 0.0000 -93062.5804 -93062.5804 0.0000 -4162.2269 -4174.6063 369451.9076 -4162.2269 -4174.6063 PRESSURE: 2917 -4265.64 -43.4355 -89.5829 -43.4355 -4361.25 1.0765 -89.5829 1.0765 -3848.83 GPRESSURE: 2917 -4280.27 -45.2792 -90.3406 -45.0996 -4376.14 0.211 -91.5407 4.76694 -3864.36 ENERGY: 2917 3197.8279 4053.8372 5592.4204 12.7866 -110792.8614 4872.8638 0.0000 0.0000 0.0000 -93063.1255 0.0000 -93063.1255 -93063.1255 0.0000 -4158.5715 -4173.5899 369451.9076 -4158.5715 -4173.5899 PRESSURE: 2918 -4264.81 -43.2277 -90.0733 -43.2277 -4355.3 1.14846 -90.0733 1.14846 -3843.74 GPRESSURE: 2918 -4281.66 -44.3693 -92.3411 -42.5165 -4371.41 -0.757358 -92.2917 4.80727 -3862.64 ENERGY: 2918 3200.3289 4058.3724 5592.2395 12.7680 -110800.9580 4876.9051 0.0000 0.0000 0.0000 -93060.3442 0.0000 -93060.3442 -93060.3442 0.0000 -4154.6188 -4171.9036 369451.9076 -4154.6188 -4171.9036 LINE MINIMIZER BRACKET: DX 0.000540252 0.0010805 DU -0.54513 2.78137 DUDX -2414.84 119.475 5217.5 PRESSURE: 2919 -4265.84 -43.4418 -89.5439 -43.4418 -4361.69 1.07506 -89.5439 1.07506 -3849.19 GPRESSURE: 2919 -4280.25 -45.3228 -90.2291 -45.2275 -4376.41 0.262842 -91.4903 4.768 -3864.46 ENERGY: 2919 3197.8001 4053.6459 5592.4308 12.7883 -110792.4887 4872.6748 0.0000 0.0000 0.0000 -93063.1488 0.0000 -93063.1488 -93063.1488 0.0000 -4158.9074 -4173.7063 369451.9076 -4158.9074 -4173.7063 LINE MINIMIZER BRACKET: DX 0.000486227 5.40252e-05 DU -0.568421 0.0232912 DUDX -2414.84 -134.254 119.475 PRESSURE: 2920 -4265.82 -43.4397 -89.553 -43.4397 -4361.63 1.07041 -89.553 1.07041 -3849.15 GPRESSURE: 2920 -4280.26 -45.3159 -90.2463 -45.2113 -4376.37 0.251947 -91.5008 4.76275 -3864.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 3197.8029 4053.6685 5592.4295 12.7881 -110792.5319 4872.6972 0.0000 0.0000 0.0000 -93063.1457 0.0000 -93063.1457 -93063.1457 0.0000 -4158.8659 -4173.6916 369451.9076 -4158.8659 -4173.6916 LINE MINIMIZER BRACKET: DX 0.000486227 6.41445e-06 DU -0.568421 0.00311317 DUDX -2414.84 -134.254 -104.138 PRESSURE: 2921 -4265.84 -43.4418 -89.5439 -43.4418 -4361.69 1.07506 -89.5439 1.07506 -3849.19 GPRESSURE: 2921 -4280.25 -45.3228 -90.2291 -45.2275 -4376.41 0.262854 -91.4903 4.768 -3864.46 ENERGY: 2921 3197.8001 4053.6459 5592.4308 12.7883 -110792.4887 4872.6748 0.0000 0.0000 0.0000 -93063.1488 0.0000 -93063.1488 -93063.1488 0.0000 -4158.9074 -4173.7063 369451.9076 -4158.9074 -4173.7063 LINE MINIMIZER REDUCING GRADIENT FROM 5161.95 TO 5.16195 PRESSURE: 2922 -4270.1 -43.4182 -88.1615 -43.4182 -4367.6 2.66218 -88.1615 2.66218 -3854.76 GPRESSURE: 2922 -4277.16 -45.4824 -89.0371 -44.4176 -4375.06 0.919951 -89.9089 5.74045 -3862.89 ENERGY: 2922 3200.3736 4054.1961 5592.3404 12.7781 -110799.3668 4874.4944 0.0000 0.0000 0.0000 -93065.1841 0.0000 -93065.1841 -93065.1841 0.0000 -4164.1517 -4171.7049 369451.9076 -4164.1517 -4171.7049 PRESSURE: 2923 -4275.5 -43.3391 -86.8065 -43.3391 -4374.73 4.31999 -86.8065 4.31999 -3861.35 GPRESSURE: 2923 -4274.2 -45.6235 -87.8903 -43.5756 -4373.89 1.65709 -88.3721 6.78949 -3861.39 ENERGY: 2923 3203.9384 4055.0699 5592.2640 12.7719 -110806.3496 4876.4270 0.0000 0.0000 0.0000 -93065.8784 0.0000 -93065.8784 -93065.8784 0.0000 -4170.5266 -4169.8260 369451.9076 -4170.5266 -4169.8260 PRESSURE: 2924 -4289.36 -43.1791 -83.7604 -43.1791 -4392 7.57382 -83.7604 7.57382 -3877.64 GPRESSURE: 2924 -4268.24 -45.981 -85.3267 -41.9696 -4371.36 3.10399 -85.0313 8.86703 -3858.7 ENERGY: 2924 3214.0499 4057.7887 5592.1531 12.7719 -110820.3127 4880.6406 0.0000 0.0000 0.0000 -93062.9086 0.0000 -93062.9086 -93062.9086 0.0000 -4186.3301 -4166.0973 369451.9076 -4186.3301 -4166.0973 LINE MINIMIZER BRACKET: DX 0.000533321 0.00106664 DU -0.69422 2.96973 DUDX -2508.84 151.182 5504.63 PRESSURE: 2925 -4274.91 -43.3405 -86.9525 -43.3405 -4373.99 4.1502 -86.9525 4.1502 -3860.63 GPRESSURE: 2925 -4274.49 -45.6005 -88.0158 -43.6508 -4374.03 1.57887 -88.5357 6.68103 -3861.52 ENERGY: 2925 3203.5373 4054.9679 5592.2710 12.7724 -110805.6509 4876.2286 0.0000 0.0000 0.0000 -93065.8737 0.0000 -93065.8737 -93065.8737 0.0000 -4169.8428 -4170.0129 369451.9076 -4169.8428 -4170.0129 LINE MINIMIZER BRACKET: DX 5.33321e-05 0.00106664 DU -0.00467493 2.96973 DUDX -115.162 151.182 5504.63 PRESSURE: 2926 -4275.3 -43.348 -86.8578 -43.348 -4374.49 4.26726 -86.8578 4.26726 -3861.11 GPRESSURE: 2926 -4274.28 -45.624 -87.9343 -43.6073 -4373.93 1.63413 -88.4284 6.75578 -3861.42 ENERGY: 2926 3203.8104 4055.0373 5592.2662 12.7721 -110806.1176 4876.3641 0.0000 0.0000 0.0000 -93065.8675 0.0000 -93065.8675 -93065.8675 0.0000 -4170.2976 -4169.8735 369451.9076 -4170.2976 -4169.8735 LINE MINIMIZER BRACKET: DX 1.68792e-05 0.00106664 DU -0.0108468 2.96973 DUDX 66.9 151.182 5504.63 PRESSURE: 2927 -4275.5 -43.3391 -86.8065 -43.3391 -4374.73 4.31999 -86.8065 4.31999 -3861.35 GPRESSURE: 2927 -4274.2 -45.6235 -87.8903 -43.5756 -4373.89 1.65709 -88.3721 6.78949 -3861.39 ENERGY: 2927 3203.9384 4055.0699 5592.2640 12.7719 -110806.3496 4876.4270 0.0000 0.0000 0.0000 -93065.8783 0.0000 -93065.8783 -93065.8783 0.0000 -4170.5266 -4169.8260 369451.9076 -4170.5266 -4169.8260 LINE MINIMIZER REDUCING GRADIENT FROM 5337.79 TO 5.33779 PRESSURE: 2928 -4275.12 -42.4106 -87.1973 -42.4106 -4375.81 4.91069 -87.1973 4.91069 -3859.15 GPRESSURE: 2928 -4271.28 -45.1106 -89.0191 -42.3367 -4371.69 2.67264 -89.8296 7.44081 -3854.79 ENERGY: 2928 3205.2568 4053.5353 5592.1728 12.7828 -110809.7346 4878.0618 0.0000 0.0000 0.0000 -93067.9251 0.0000 -93067.9251 -93067.9251 0.0000 -4170.0276 -4165.9185 369451.9076 -4170.0276 -4165.9185 PRESSURE: 2929 -4275.96 -41.4765 -87.5996 -41.4765 -4377.95 5.596 -87.5996 5.596 -3858.04 GPRESSURE: 2929 -4268.45 -44.6156 -90.1829 -41.1192 -4369.41 3.80435 -91.3276 8.20268 -3848.27 ENERGY: 2929 3207.5208 4052.3317 5592.0940 12.8015 -110813.1288 4879.8100 0.0000 0.0000 0.0000 -93068.5707 0.0000 -93068.5707 -93068.5707 0.0000 -4170.6488 -4162.0425 369451.9076 -4170.6488 -4162.0425 PRESSURE: 2930 -4280.99 -39.4228 -88.2989 -39.4228 -4385.68 6.77785 -88.2989 6.77785 -3858.95 GPRESSURE: 2930 -4262.81 -43.5302 -92.4854 -38.5802 -4364.87 5.95151 -94.2606 9.59657 -3835.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 3214.8973 4050.9183 5591.9742 12.8625 -110819.9095 4883.6577 0.0000 0.0000 0.0000 -93065.5995 0.0000 -93065.5995 -93065.5995 0.0000 -4175.2089 -4154.3337 369451.9076 -4175.2089 -4154.3337 LINE MINIMIZER BRACKET: DX 0.000506122 0.00101224 DU -0.645581 2.97117 DUDX -2606.05 135.505 5665.01 PRESSURE: 2931 -4275.79 -41.5569 -87.5693 -41.5569 -4377.69 5.53163 -87.5693 5.53163 -3858.12 GPRESSURE: 2931 -4268.7 -44.6509 -90.074 -41.2281 -4369.64 3.69492 -91.1859 8.12921 -3848.93 ENERGY: 2931 3207.2518 4052.4372 5592.1013 12.7993 -110812.7844 4879.6300 0.0000 0.0000 0.0000 -93068.5648 0.0000 -93068.5648 -93068.5648 0.0000 -4170.5316 -4162.4237 369451.9076 -4170.5316 -4162.4237 LINE MINIMIZER BRACKET: DX 5.06122e-05 0.00101224 DU -0.00586764 2.97117 DUDX -139.242 135.505 5665.01 PRESSURE: 2932 -4275.92 -41.4994 -87.5953 -41.4994 -4377.88 5.58141 -87.5953 5.58141 -3858.06 GPRESSURE: 2932 -4268.53 -44.6265 -90.1574 -41.15 -4369.47 3.77749 -91.2933 8.18543 -3848.44 ENERGY: 2932 3207.4474 4052.3598 5592.0960 12.8009 -110813.0380 4879.7614 0.0000 0.0000 0.0000 -93068.5725 0.0000 -93068.5725 -93068.5725 0.0000 -4170.6182 -4162.1469 369451.9076 -4170.6182 -4162.1469 LINE MINIMIZER BRACKET: DX 3.69743e-05 1.3638e-05 DU -0.00769073 0.00182309 DUDX -139.242 61.4839 135.505 PRESSURE: 2933 -4275.91 -41.5014 -87.5977 -41.5014 -4377.86 5.58113 -87.5977 5.58113 -3858.07 GPRESSURE: 2933 -4268.55 -44.6249 -90.1534 -41.1544 -4369.49 3.77355 -91.2869 8.18451 -3848.5 ENERGY: 2933 3207.4249 4052.3685 5592.0966 12.8007 -110813.0117 4879.7464 0.0000 0.0000 0.0000 -93068.5747 0.0000 -93068.5747 -93068.5747 0.0000 -4170.6108 -4162.1812 369451.9076 -4170.6108 -4162.1812 LINE MINIMIZER BRACKET: DX 3.27564e-05 4.21788e-06 DU -0.00986535 0.00217462 DUDX -139.242 38.5401 61.4839 PRESSURE: 2934 -4275.89 -41.5038 -87.591 -41.5038 -4377.84 5.57509 -87.591 5.57509 -3858.07 GPRESSURE: 2934 -4268.56 -44.6243 -90.1414 -41.1592 -4369.5 3.76446 -91.273 8.17834 -3848.54 ENERGY: 2934 3207.4074 4052.3753 5592.0971 12.8006 -110812.9863 4879.7347 0.0000 0.0000 0.0000 -93068.5713 0.0000 -93068.5713 -93068.5713 0.0000 -4170.5999 -4162.2027 369451.9076 -4170.5999 -4162.2027 LINE MINIMIZER BRACKET: DX 3.27564e-06 4.21788e-06 DU -0.00339508 0.00217462 DUDX 20.7498 38.5401 61.4839 PRESSURE: 2935 -4275.91 -41.5014 -87.5977 -41.5014 -4377.86 5.58113 -87.5977 5.58113 -3858.07 GPRESSURE: 2935 -4268.55 -44.6249 -90.1534 -41.1544 -4369.49 3.77355 -91.2869 8.1845 -3848.5 ENERGY: 2935 3207.4249 4052.3685 5592.0966 12.8007 -110813.0117 4879.7464 0.0000 0.0000 0.0000 -93068.5747 0.0000 -93068.5747 -93068.5747 0.0000 -4170.6108 -4162.1812 369451.9076 -4170.6108 -4162.1812 LINE MINIMIZER REDUCING GRADIENT FROM 4968.15 TO 4.96815 PRESSURE: 2936 -4266.83 -42.4356 -85.3432 -42.4356 -4366.25 5.53482 -85.3432 5.53482 -3847.13 GPRESSURE: 2936 -4267.12 -44.4049 -88.1505 -40.6469 -4364.62 4.51833 -89.0038 8.49938 -3842.46 ENERGY: 2936 3205.3460 4048.7126 5592.0008 12.8284 -110810.3146 4880.9897 0.0000 0.0000 0.0000 -93070.4371 0.0000 -93070.4371 -93070.4371 0.0000 -4160.0706 -4158.0667 369451.9076 -4160.0706 -4158.0667 PRESSURE: 2937 -4258.88 -43.4458 -83.0132 -43.4458 -4355.71 5.45451 -83.0132 5.45451 -3837.23 GPRESSURE: 2937 -4265.76 -44.2771 -86.0932 -40.2272 -4359.76 5.25152 -86.6574 8.79664 -3836.52 ENERGY: 2937 3204.3043 4045.3789 5591.9187 12.8666 -110807.6438 4882.3345 0.0000 0.0000 0.0000 -93070.8408 0.0000 -93070.8408 -93070.8408 0.0000 -4150.6097 -4154.0116 369451.9076 -4150.6097 -4154.0116 PRESSURE: 2938 -4246.13 -45.177 -78.295 -45.177 -4338.28 5.15838 -78.295 5.15838 -3820.48 GPRESSURE: 2938 -4263.11 -43.7871 -81.9814 -39.1616 -4350.48 6.65497 -81.9463 9.32676 -3824.8 ENERGY: 2938 3205.3386 4039.6799 5591.7958 12.9743 -110802.4219 4885.3392 0.0000 0.0000 0.0000 -93067.2941 0.0000 -93067.2941 -93067.2941 0.0000 -4134.9613 -4146.1274 369451.9076 -4134.9613 -4146.1274 LINE MINIMIZER BRACKET: DX 0.000527198 0.0010544 DU -0.403678 3.54676 DUDX -2184.77 605.63 6219.46 PRESSURE: 2939 -4260.48 -43.2199 -83.5351 -43.2199 -4357.93 5.47533 -83.5351 5.47533 -3839.35 GPRESSURE: 2939 -4265.99 -44.3012 -86.554 -40.316 -4360.81 5.09266 -87.1824 8.73362 -3837.85 ENERGY: 2939 3204.4451 4046.0873 5591.9356 12.8573 -110808.2137 4882.0287 0.0000 0.0000 0.0000 -93070.8598 0.0000 -93070.8598 -93070.8598 0.0000 -4152.5876 -4154.8835 369451.9076 -4152.5876 -4154.8835 LINE MINIMIZER BRACKET: DX 0.000410783 0.000116415 DU -0.422612 0.0189342 DUDX -2184.77 -11.3557 605.63 PRESSURE: 2940 -4260.34 -43.2375 -83.4753 -43.2375 -4357.69 5.4762 -83.4753 5.4762 -3839.14 GPRESSURE: 2940 -4265.99 -44.2928 -86.5002 -40.3018 -4360.69 5.11152 -87.1221 8.7421 -3837.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 3204.4287 4046.0157 5591.9339 12.8582 -110808.1561 4882.0591 0.0000 0.0000 0.0000 -93070.8605 0.0000 -93070.8605 -93070.8605 0.0000 -4152.3868 -4154.7959 369451.9076 -4152.3868 -4154.7959 LINE MINIMIZER BRACKET: DX 1.16415e-05 0.000104773 DU -0.000739394 0.0196736 DUDX -11.3557 50.3618 605.63 PRESSURE: 2941 -4260.37 -43.234 -83.492 -43.234 -4357.74 5.48034 -83.492 5.48034 -3839.18 GPRESSURE: 2941 -4265.99 -44.2948 -86.5155 -40.3056 -4360.72 5.112 -87.1388 8.74431 -3837.74 ENERGY: 2941 3204.4323 4046.0315 5591.9343 12.8580 -110808.1695 4882.0523 0.0000 0.0000 0.0000 -93070.8611 0.0000 -93070.8611 -93070.8611 0.0000 -4152.4318 -4154.8159 369451.9076 -4152.4318 -4154.8159 LINE MINIMIZER BRACKET: DX 9.06722e-06 2.57423e-06 DU -0.00132764 0.000588244 DUDX -11.3557 36.6783 50.3618 PRESSURE: 2942 -4260.38 -43.2313 -83.4976 -43.2313 -4357.76 5.48165 -83.4976 5.48165 -3839.2 GPRESSURE: 2942 -4265.99 -44.2944 -86.5205 -40.3056 -4360.72 5.11193 -87.1444 8.74519 -3837.75 ENERGY: 2942 3204.4336 4046.0371 5591.9344 12.8579 -110808.1722 4882.0500 0.0000 0.0000 0.0000 -93070.8592 0.0000 -93070.8592 -93070.8592 0.0000 -4152.4456 -4154.8210 369451.9076 -4152.4456 -4154.8210 LINE MINIMIZER BRACKET: DX 9.08166e-07 2.57423e-06 DU -0.00184107 0.000588244 DUDX 31.8815 36.6783 50.3618 PRESSURE: 2943 -4260.37 -43.234 -83.492 -43.234 -4357.74 5.48034 -83.492 5.48034 -3839.18 GPRESSURE: 2943 -4265.99 -44.2948 -86.5155 -40.3056 -4360.72 5.112 -87.1388 8.74431 -3837.74 ENERGY: 2943 3204.4323 4046.0315 5591.9343 12.8580 -110808.1695 4882.0523 0.0000 0.0000 0.0000 -93070.8611 0.0000 -93070.8611 -93070.8611 0.0000 -4152.4318 -4154.8159 369451.9076 -4152.4318 -4154.8159 LINE MINIMIZER REDUCING GRADIENT FROM 4580.67 TO 4.58067 PRESSURE: 2944 -4255.95 -44.7929 -82.9604 -44.7929 -4354.46 6.95683 -82.9604 6.95683 -3835.95 GPRESSURE: 2944 -4264.5 -44.6 -85.1807 -40.7502 -4360.84 6.31024 -85.1325 9.45038 -3837.14 ENERGY: 2944 3203.5683 4042.5093 5591.8591 12.8844 -110806.9393 4883.2912 0.0000 0.0000 0.0000 -93072.8269 0.0000 -93072.8269 -93072.8269 0.0000 -4148.7853 -4154.1611 369451.9076 -4148.7853 -4154.1611 PRESSURE: 2945 -4252.49 -46.2685 -82.4732 -46.2685 -4352.26 8.39871 -82.4732 8.39871 -3833.65 GPRESSURE: 2945 -4263.03 -44.8379 -83.9126 -41.1245 -4361.11 7.50186 -83.1816 10.1489 -3836.59 ENERGY: 2945 3203.4421 4039.2400 5591.7923 12.9159 -110805.7510 4884.6173 0.0000 0.0000 0.0000 -93073.7434 0.0000 -93073.7434 -93073.7434 0.0000 -4146.1358 -4153.5752 369451.9076 -4146.1358 -4153.5752 PRESSURE: 2946 -4248.4 -49.2417 -81.3101 -49.2417 -4350.54 11.2867 -81.3101 11.2867 -3831.77 GPRESSURE: 2946 -4260.12 -45.3595 -81.2127 -41.9466 -4361.36 9.95213 -79.0977 11.6202 -3835.53 ENERGY: 2946 3205.4075 4033.4610 5591.6837 12.9942 -110803.2608 4887.5403 0.0000 0.0000 0.0000 -93072.1742 0.0000 -93072.1742 -93072.1742 0.0000 -4143.5704 -4152.3393 369451.9076 -4143.5704 -4152.3393 LINE MINIMIZER BRACKET: DX 0.000543356 0.00108671 DU -0.916423 1.56917 DUDX -2592.37 -599.717 3412.82 PRESSURE: 2947 -4251.62 -46.6861 -82.3267 -46.6861 -4351.75 8.8331 -82.3267 8.8331 -3833.15 GPRESSURE: 2947 -4262.57 -44.8898 -83.5372 -41.222 -4361.13 7.86661 -82.6061 10.3694 -3836.42 ENERGY: 2947 3203.5452 4038.3287 5591.7743 12.9261 -110805.3707 4885.0233 0.0000 0.0000 0.0000 -93073.7732 0.0000 -93073.7732 -93073.7732 0.0000 -4145.5059 -4153.3738 369451.9076 -4145.5059 -4153.3738 LINE MINIMIZER BRACKET: DX 0.000159447 0.000927264 DU -0.029832 1.599 DUDX -599.717 -13.5175 3412.82 PRESSURE: 2948 -4251.18 -46.9645 -82.2436 -46.9645 -4351.51 9.06653 -82.2436 9.06653 -3832.89 GPRESSURE: 2948 -4262.33 -44.9604 -83.3185 -41.3154 -4361.16 8.05975 -82.2732 10.4793 -3836.33 ENERGY: 2948 3203.6343 4037.8087 5591.7641 12.9323 -110805.1647 4885.2630 0.0000 0.0000 0.0000 -93073.7623 0.0000 -93073.7623 -93073.7623 0.0000 -4145.1930 -4153.2724 369451.9076 -4145.1930 -4153.2724 LINE MINIMIZER BRACKET: DX 0.000159447 9.27264e-05 DU -0.029832 0.0109158 DUDX -599.717 -13.5175 327.677 PRESSURE: 2949 -4251.58 -46.7161 -82.3156 -46.7161 -4351.73 8.85936 -82.3156 8.85936 -3833.12 GPRESSURE: 2949 -4262.55 -44.8985 -83.512 -41.2338 -4361.14 7.88929 -82.57 10.3829 -3836.41 ENERGY: 2949 3203.5531 4038.2763 5591.7733 12.9267 -110805.3507 4885.0472 0.0000 0.0000 0.0000 -93073.7741 0.0000 -93073.7741 -93073.7741 0.0000 -4145.4740 -4153.3644 369451.9076 -4145.4740 -4153.3644 LINE MINIMIZER BRACKET: DX 9.27264e-06 8.34537e-05 DU -0.000926651 0.0118425 DUDX -13.5175 20.6477 327.677 PRESSURE: 2950 -4251.58 -46.7145 -82.3167 -46.7145 -4351.73 8.85615 -82.3167 8.85615 -3833.12 GPRESSURE: 2950 -4262.55 -44.8992 -83.5146 -41.2338 -4361.13 7.88641 -82.5736 10.3809 -3836.41 TIMING: 2950 CPU: 33.2039, 0.0109721/step Wall: 33.2039, 0.0109721/step, 0.00320018 hours remaining, 3815.773438 MB of memory 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 3203.5523 4038.2816 5591.7734 12.9267 -110805.3512 4885.0448 0.0000 0.0000 0.0000 -93073.7725 0.0000 -93073.7725 -93073.7725 0.0000 -4145.4755 -4153.3638 369451.9076 -4145.4755 -4153.3638 LINE MINIMIZER BRACKET: DX 9.27264e-07 8.34537e-05 DU -0.00159953 0.0118425 DUDX 17.231 20.6477 327.677 PRESSURE: 2951 -4251.58 -46.7161 -82.3156 -46.7161 -4351.73 8.85936 -82.3156 8.85936 -3833.12 GPRESSURE: 2951 -4262.55 -44.8985 -83.512 -41.2338 -4361.14 7.8893 -82.57 10.3829 -3836.41 ENERGY: 2951 3203.5531 4038.2763 5591.7733 12.9267 -110805.3507 4885.0472 0.0000 0.0000 0.0000 -93073.7741 0.0000 -93073.7741 -93073.7741 0.0000 -4145.4740 -4153.3644 369451.9076 -4145.4740 -4153.3644 LINE MINIMIZER REDUCING GRADIENT FROM 6283.33 TO 6.28333 PRESSURE: 2952 -4262.89 -46.0316 -84.0953 -46.0316 -4360.66 9.00869 -84.0953 9.00869 -3837.47 GPRESSURE: 2952 -4263.23 -43.6422 -83.8013 -40.6632 -4360.72 8.84252 -82.9019 10.5423 -3832.51 ENERGY: 2952 3206.4825 4036.3881 5591.6931 12.9229 -110809.9175 4886.4878 0.0000 0.0000 0.0000 -93075.9429 0.0000 -93075.9429 -93075.9429 0.0000 -4153.6726 -4152.1546 369451.9076 -4153.6726 -4152.1546 PRESSURE: 2953 -4275.52 -45.3286 -85.7958 -45.3286 -4371.08 9.21722 -85.7958 9.21722 -3843.1 GPRESSURE: 2953 -4263.94 -42.3968 -84.0232 -40.1075 -4360.48 9.89424 -83.1555 10.8054 -3828.7 ENERGY: 2953 3210.4096 4034.7976 5591.6249 12.9284 -110814.5475 4888.0454 0.0000 0.0000 0.0000 -93076.7416 0.0000 -93076.7416 -93076.7416 0.0000 -4163.2350 -4151.0405 369451.9076 -4163.2350 -4151.0405 PRESSURE: 2954 -4304.46 -43.5852 -89.1055 -43.5852 -4395.93 9.54368 -89.1055 9.54368 -3857.81 GPRESSURE: 2954 -4265.16 -39.6627 -84.3883 -38.755 -4360.03 12.0294 -83.5543 11.3549 -3820.96 ENERGY: 2954 3221.2815 4032.5099 5591.5245 12.9670 -110823.6428 4891.5283 0.0000 0.0000 0.0000 -93073.8316 0.0000 -93073.8316 -93073.8316 0.0000 -4186.0686 -4148.7181 369451.9076 -4186.0686 -4148.7181 LINE MINIMIZER BRACKET: DX 0.000461057 0.000922113 DU -0.798704 2.91001 DUDX -3205.18 -108.316 6170.63 PRESSURE: 2955 -4278.18 -45.2086 -86.1328 -45.2086 -4373.31 9.23676 -86.1328 9.23676 -3844.38 GPRESSURE: 2955 -4264.06 -42.1725 -84.0653 -40.0221 -4360.42 10.0868 -83.2043 10.8403 -3827.94 ENERGY: 2955 3211.3152 4034.5152 5591.6127 12.9306 -110815.4580 4888.3713 0.0000 0.0000 0.0000 -93076.7131 0.0000 -93076.7131 -93076.7131 0.0000 -4165.2867 -4150.8054 369451.9076 -4165.2867 -4150.8054 LINE MINIMIZER BRACKET: DX 0.000461057 9.22113e-05 DU -0.798704 0.028506 DUDX -3205.18 -108.316 514.062 PRESSURE: 2956 -4275.87 -45.3135 -85.8297 -45.3135 -4371.36 9.22912 -85.8297 9.22912 -3843.26 GPRESSURE: 2956 -4263.96 -42.3684 -84.019 -40.0971 -4360.47 9.92866 -83.1518 10.82 -3828.6 ENERGY: 2956 3210.5248 4034.7603 5591.6233 12.9286 -110814.6667 4888.0874 0.0000 0.0000 0.0000 -93076.7423 0.0000 -93076.7423 -93076.7423 0.0000 -4163.4995 -4151.0114 369451.9076 -4163.4995 -4151.0114 LINE MINIMIZER BRACKET: DX 1.1963e-05 8.02483e-05 DU -0.000701613 0.0292076 DUDX -108.316 -27.6093 514.062 PRESSURE: 2957 -4276.09 -45.3058 -85.8708 -45.3058 -4371.56 9.22248 -85.8708 9.22248 -3843.38 GPRESSURE: 2957 -4263.96 -42.3523 -84.0347 -40.0922 -4360.47 9.93666 -83.1675 10.815 -3828.54 ENERGY: 2957 3210.6025 4034.7353 5591.6222 12.9288 -110814.7428 4888.1156 0.0000 0.0000 0.0000 -93076.7383 0.0000 -93076.7383 -93076.7383 0.0000 -4163.6732 -4150.9872 369451.9076 -4163.6732 -4150.9872 LINE MINIMIZER BRACKET: DX 1.1963e-05 8.02483e-06 DU -0.000701613 0.00401623 DUDX -108.316 -27.6093 26.5964 PRESSURE: 2958 -4275.89 -45.3104 -85.8326 -45.3104 -4371.39 9.22961 -85.8326 9.22961 -3843.27 GPRESSURE: 2958 -4263.96 -42.3645 -84.0192 -40.0943 -4360.47 9.93069 -83.1521 10.8209 -3828.59 ENERGY: 2958 3210.5326 4034.7578 5591.6232 12.9286 -110814.6748 4888.0902 0.0000 0.0000 0.0000 -93076.7424 0.0000 -93076.7424 -93076.7424 0.0000 -4163.5173 -4151.0094 369451.9076 -4163.5173 -4151.0094 LINE MINIMIZER BRACKET: DX 8.02483e-07 7.22235e-06 DU -8.14067e-05 0.00409764 DUDX -27.6093 -22.1919 26.5964 PRESSURE: 2959 -4275.91 -45.3099 -85.8377 -45.3099 -4371.41 9.23016 -85.8377 9.23016 -3843.28 GPRESSURE: 2959 -4263.97 -42.3635 -84.0221 -40.0941 -4360.47 9.93258 -83.1551 10.8216 -3828.59 ENERGY: 2959 3210.5395 4034.7555 5591.6231 12.9287 -110814.6832 4888.0928 0.0000 0.0000 0.0000 -93076.7436 0.0000 -93076.7436 -93076.7436 0.0000 -4163.5345 -4151.0089 369451.9076 -4163.5345 -4151.0089 LINE MINIMIZER BRACKET: DX 7.22235e-07 6.50011e-06 DU -0.00117832 0.00527597 DUDX -22.1919 -17.3209 26.5964 PRESSURE: 2960 -4275.93 -45.3091 -85.8401 -45.3091 -4371.42 9.22869 -85.8401 9.22869 -3843.29 GPRESSURE: 2960 -4263.97 -42.362 -84.0222 -40.0937 -4360.47 9.93218 -83.1554 10.8201 -3828.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 3210.5458 4034.7535 5591.6230 12.9287 -110814.6878 4888.0951 0.0000 0.0000 0.0000 -93076.7417 0.0000 -93076.7417 -93076.7417 0.0000 -4163.5469 -4151.0053 369451.9076 -4163.5469 -4151.0053 LINE MINIMIZER BRACKET: DX 7.22235e-07 6.50011e-07 DU -0.00117832 0.00190947 DUDX -22.1919 -17.3209 -12.9245 PRESSURE: 2961 -4275.91 -45.3099 -85.8377 -45.3099 -4371.41 9.23016 -85.8377 9.23016 -3843.28 GPRESSURE: 2961 -4263.97 -42.3635 -84.0221 -40.0941 -4360.47 9.93258 -83.1551 10.8216 -3828.59 ENERGY: 2961 3210.5395 4034.7555 5591.6231 12.9287 -110814.6832 4888.0928 0.0000 0.0000 0.0000 -93076.7436 0.0000 -93076.7436 -93076.7436 0.0000 -4163.5345 -4151.0089 369451.9076 -4163.5345 -4151.0089 LINE MINIMIZER REDUCING GRADIENT FROM 5321.01 TO 5.32101 PRESSURE: 2962 -4288.47 -44.9239 -84.5155 -44.9239 -4380.66 6.65854 -84.5155 6.65854 -3850.24 GPRESSURE: 2962 -4267.01 -43.4005 -81.5017 -41.8813 -4360.78 7.7126 -81.1024 8.78755 -3826.03 ENERGY: 2962 3213.0032 4035.2004 5591.5660 12.9086 -110820.6530 4889.3966 0.0000 0.0000 0.0000 -93078.5783 0.0000 -93078.5783 -93078.5783 0.0000 -4173.1257 -4151.2733 369451.9076 -4173.1257 -4151.2733 PRESSURE: 2963 -4302.31 -44.4317 -83.1122 -44.4317 -4391.15 4.05268 -83.1122 4.05268 -3858.37 GPRESSURE: 2963 -4270.25 -44.3529 -78.8836 -43.5897 -4361.18 5.49145 -78.9471 6.74996 -3823.6 ENERGY: 2963 3216.5253 4035.9443 5591.5206 12.8978 -110826.7092 4890.7992 0.0000 0.0000 0.0000 -93079.0220 0.0000 -93079.0220 -93079.0220 0.0000 -4183.9404 -4151.6762 369451.9076 -4183.9404 -4151.6762 PRESSURE: 2964 -4333.13 -43.3904 -80.1905 -43.3904 -4415.56 -1.14603 -80.1905 -1.14603 -3877.84 GPRESSURE: 2964 -4276.62 -46.2736 -73.5272 -47.0228 -4361.97 1.13822 -74.4849 2.75904 -3818.9 ENERGY: 2964 3226.7590 4038.3282 5591.4654 12.9041 -110838.7105 4893.9148 0.0000 0.0000 0.0000 -93075.3389 0.0000 -93075.3389 -93075.3389 0.0000 -4208.8425 -4152.4983 369451.9076 -4208.8425 -4152.4983 LINE MINIMIZER BRACKET: DX 0.000501362 0.00100272 DU -0.44376 3.6831 DUDX -2391.51 548.836 6480.57 PRESSURE: 2965 -4299.57 -44.5277 -83.3751 -44.5277 -4389.03 4.54689 -83.3751 4.54689 -3856.76 GPRESSURE: 2965 -4269.63 -44.1699 -79.3791 -43.2621 -4361.08 5.90982 -79.3557 7.13243 -3824.09 ENERGY: 2965 3215.7693 4035.7788 5591.5284 12.8991 -110825.5539 4890.5230 0.0000 0.0000 0.0000 -93079.0553 0.0000 -93079.0553 -93079.0553 0.0000 -4181.7870 -4151.5985 369451.9076 -4181.7870 -4151.5985 LINE MINIMIZER BRACKET: DX 0.000405415 9.59471e-05 DU -0.477006 0.0332463 DUDX -2391.51 -14.7543 548.836 PRESSURE: 2966 -4299.83 -44.5177 -83.3524 -44.5177 -4389.23 4.499 -83.3524 4.499 -3856.91 GPRESSURE: 2966 -4269.67 -44.1874 -79.3334 -43.2943 -4361.08 5.86952 -79.3185 7.09564 -3824.03 ENERGY: 2966 3215.8431 4035.7948 5591.5276 12.8990 -110825.6602 4890.5504 0.0000 0.0000 0.0000 -93079.0452 0.0000 -93079.0452 -93079.0452 0.0000 -4181.9908 -4151.5964 369451.9076 -4181.9908 -4151.5964 LINE MINIMIZER BRACKET: DX 0.000405415 9.59471e-06 DU -0.477006 0.0101059 DUDX -2391.51 -14.7543 41.6418 PRESSURE: 2967 -4299.6 -44.5252 -83.3716 -44.5252 -4389.05 4.54028 -83.3716 4.54028 -3856.78 GPRESSURE: 2967 -4269.63 -44.1703 -79.3732 -43.2638 -4361.08 5.90375 -79.3505 7.12683 -3824.08 ENERGY: 2967 3215.7767 4035.7804 5591.5283 12.8991 -110825.5662 4890.5257 0.0000 0.0000 0.0000 -93079.0560 0.0000 -93079.0560 -93079.0560 0.0000 -4181.8092 -4151.6002 369451.9076 -4181.8092 -4151.6002 LINE MINIMIZER BRACKET: DX 9.59471e-07 8.63524e-06 DU -0.000719631 0.0108255 DUDX -14.7543 -9.13085 41.6418 PRESSURE: 2968 -4299.62 -44.5235 -83.3681 -44.5235 -4389.07 4.53538 -83.3681 4.53538 -3856.79 GPRESSURE: 2968 -4269.63 -44.1711 -79.3679 -43.2658 -4361.08 5.89945 -79.3457 7.12283 -3824.08 ENERGY: 2968 3215.7833 4035.7818 5591.5282 12.8991 -110825.5753 4890.5282 0.0000 0.0000 0.0000 -93079.0546 0.0000 -93079.0546 -93079.0546 0.0000 -4181.8270 -4151.5995 369451.9076 -4181.8270 -4151.5995 LINE MINIMIZER BRACKET: DX 9.59471e-07 8.63524e-07 DU -0.000719631 0.00137494 DUDX -14.7543 -9.13085 -4.06297 PRESSURE: 2969 -4299.6 -44.5252 -83.3716 -44.5252 -4389.05 4.54028 -83.3716 4.54028 -3856.78 GPRESSURE: 2969 -4269.63 -44.1703 -79.3732 -43.2638 -4361.08 5.90375 -79.3505 7.12683 -3824.08 ENERGY: 2969 3215.7767 4035.7804 5591.5283 12.8991 -110825.5662 4890.5257 0.0000 0.0000 0.0000 -93079.0560 0.0000 -93079.0560 -93079.0560 0.0000 -4181.8092 -4151.6002 369451.9076 -4181.8092 -4151.6002 LINE MINIMIZER REDUCING GRADIENT FROM 4588.66 TO 4.58866 PRESSURE: 2970 -4294.05 -44.077 -85.3324 -44.077 -4385.28 3.30755 -85.3324 3.30755 -3852.78 GPRESSURE: 2970 -4270.88 -44.715 -80.9961 -44.2009 -4362.97 4.65549 -81.4236 6.33448 -3825.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 3213.1031 4037.3518 5591.4767 12.8692 -110827.2954 4891.6058 0.0000 0.0000 0.0000 -93080.8889 0.0000 -93080.8889 -93080.8889 0.0000 -4177.3710 -4152.9872 369451.9076 -4177.3710 -4152.9872 PRESSURE: 2971 -4289.43 -43.6245 -87.3445 -43.6245 -4382.42 2.07131 -87.3445 2.07131 -3849.65 GPRESSURE: 2971 -4272.11 -45.2608 -82.6583 -45.1446 -4364.79 3.43185 -83.5358 5.57198 -3826.12 ENERGY: 2971 3211.1955 4039.2452 5591.4368 12.8465 -110828.9556 4892.7658 0.0000 0.0000 0.0000 -93081.4658 0.0000 -93081.4658 -93081.4658 0.0000 -4173.8319 -4154.3380 369451.9076 -4173.8319 -4154.3380 PRESSURE: 2972 -4283.3 -42.5478 -91.3675 -42.5478 -4379.91 -0.533156 -91.3675 -0.533156 -3846.31 GPRESSURE: 2972 -4274.88 -46.226 -85.9669 -46.8946 -4368.67 0.928346 -87.7165 3.98181 -3828.43 ENERGY: 2972 3209.6770 4043.9976 5591.3922 12.8225 -110832.4444 4895.3360 0.0000 0.0000 0.0000 -93079.2191 0.0000 -93079.2191 -93079.2191 0.0000 -4169.8371 -4157.3297 369451.9076 -4169.8371 -4157.3297 LINE MINIMIZER BRACKET: DX 0.000533725 0.00106745 DU -0.576913 2.24676 DUDX -2372.77 -155.412 4297.49 PRESSURE: 2973 -4288.59 -43.4948 -87.7526 -43.4948 -4381.94 1.80718 -87.7526 1.80718 -3849.1 GPRESSURE: 2973 -4272.33 -45.3327 -82.9953 -45.2973 -4365.12 3.17149 -83.9628 5.4065 -3826.3 ENERGY: 2973 3210.9058 4039.6625 5591.4302 12.8428 -110829.2577 4893.0076 0.0000 0.0000 0.0000 -93081.4087 0.0000 -93081.4087 -93081.4087 0.0000 -4173.2092 -4154.5830 369451.9076 -4173.2092 -4154.5830 LINE MINIMIZER BRACKET: DX 0.000533725 0.000106745 DU -0.576913 0.0571214 DUDX -2372.77 -155.412 288.341 PRESSURE: 2974 -4289.35 -43.6037 -87.3817 -43.6037 -4382.37 2.04118 -87.3817 2.04118 -3849.59 GPRESSURE: 2974 -4272.14 -45.2631 -82.6876 -45.1549 -4364.83 3.40171 -83.5751 5.5527 -3826.14 ENERGY: 2974 3211.1614 4039.2915 5591.4360 12.8461 -110828.9961 4892.7928 0.0000 0.0000 0.0000 -93081.4683 0.0000 -93081.4683 -93081.4683 0.0000 -4173.7668 -4154.3721 369451.9076 -4173.7668 -4154.3721 LINE MINIMIZER BRACKET: DX 1.20121e-05 9.47329e-05 DU -0.00248255 0.059604 DUDX -155.412 -105.555 288.341 PRESSURE: 2975 -4289.26 -43.5945 -87.4162 -43.5945 -4382.32 2.01896 -87.4162 2.01896 -3849.52 GPRESSURE: 2975 -4272.16 -45.2719 -82.7157 -45.171 -4364.85 3.37987 -83.6116 5.53951 -3826.14 ENERGY: 2975 3211.1347 4039.3282 5591.4354 12.8457 -110829.0124 4892.8142 0.0000 0.0000 0.0000 -93081.4541 0.0000 -93081.4541 -93081.4541 0.0000 -4173.6993 -4154.3827 369451.9076 -4173.6993 -4154.3827 LINE MINIMIZER BRACKET: DX 1.20121e-05 9.47329e-06 DU -0.00248255 0.0141799 DUDX -155.412 -105.555 -66.1304 PRESSURE: 2976 -4289.35 -43.6037 -87.3817 -43.6037 -4382.37 2.04118 -87.3817 2.04118 -3849.59 GPRESSURE: 2976 -4272.14 -45.2631 -82.6876 -45.1549 -4364.83 3.40172 -83.5751 5.5527 -3826.14 ENERGY: 2976 3211.1614 4039.2915 5591.4360 12.8461 -110828.9961 4892.7928 0.0000 0.0000 0.0000 -93081.4683 0.0000 -93081.4683 -93081.4683 0.0000 -4173.7668 -4154.3721 369451.9076 -4173.7668 -4154.3721 LINE MINIMIZER REDUCING GRADIENT FROM 4730.44 TO 4.73044 PRESSURE: 2977 -4277.04 -43.4439 -87.2901 -43.4439 -4370.53 2.47353 -87.2901 2.47353 -3833.59 GPRESSURE: 2977 -4271.59 -43.7812 -83.6596 -43.9327 -4364.22 5.69644 -85.2009 7.42864 -3823.67 ENERGY: 2977 3206.6909 4042.0051 5591.4016 12.8047 -110829.5057 4893.4036 0.0000 0.0000 0.0000 -93083.1998 0.0000 -93083.1998 -93083.1998 0.0000 -4160.3864 -4153.1567 369451.9076 -4160.3864 -4153.1567 PRESSURE: 2978 -4265.9 -43.285 -87.174 -43.285 -4359.86 2.90949 -87.174 2.90949 -3818.62 GPRESSURE: 2978 -4271.24 -42.3105 -84.6031 -42.7189 -4363.77 8.0183 -86.7842 9.32281 -3821.35 ENERGY: 2978 3203.1512 4045.0772 5591.3799 12.7732 -110830.1308 4894.0945 0.0000 0.0000 0.0000 -93083.6549 0.0000 -93083.6549 -93083.6549 0.0000 -4148.1254 -4152.1183 369451.9076 -4148.1254 -4152.1183 PRESSURE: 2979 -4246.49 -42.9756 -86.8099 -42.9756 -4341.43 3.78029 -86.8099 3.78029 -3791.3 GPRESSURE: 2979 -4270.58 -39.4181 -86.3309 -40.3445 -4362.8 12.7138 -89.7655 13.1602 -3816.72 ENERGY: 2979 3198.8669 4052.2972 5591.3748 12.7397 -110831.2045 4895.7261 0.0000 0.0000 0.0000 -93080.1998 0.0000 -93080.1998 -93080.1998 0.0000 -4126.4065 -4150.0308 369451.9076 -4126.4065 -4150.0308 LINE MINIMIZER BRACKET: DX 0.000525417 0.00105083 DU -0.455081 3.45509 DUDX -2092.81 548.541 5856.62 PRESSURE: 2980 -4267.98 -43.3113 -87.1956 -43.3113 -4361.89 2.80891 -87.1956 2.80891 -3821.42 GPRESSURE: 2980 -4271.3 -42.5919 -84.4195 -42.9498 -4363.9 7.5499 -86.4779 8.93508 -3821.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 3203.7647 4044.4536 5591.3831 12.7786 -110830.0147 4893.9542 0.0000 0.0000 0.0000 -93083.6806 0.0000 -93083.6806 -93083.6806 0.0000 -4150.4299 -4152.3209 369451.9076 -4150.4299 -4152.3209 LINE MINIMIZER BRACKET: DX 0.000423551 0.000101865 DU -0.480818 0.0257368 DUDX -2092.81 36.0151 548.541 PRESSURE: 2981 -4268.85 -43.3352 -87.2264 -43.3352 -4362.73 2.78343 -87.2264 2.78343 -3822.64 GPRESSURE: 2981 -4271.32 -42.7212 -84.3675 -43.0577 -4363.93 7.3725 -86.3721 8.79264 -3821.99 ENERGY: 2981 3204.0301 4044.1982 5591.3846 12.7809 -110829.9731 4893.8968 0.0000 0.0000 0.0000 -93083.6826 0.0000 -93083.6826 -93083.6826 0.0000 -4151.4061 -4152.4120 369451.9076 -4151.4061 -4152.4120 LINE MINIMIZER BRACKET: DX 0.000381196 4.23551e-05 DU -0.482783 0.00196491 DUDX -2092.81 -177.139 36.0151 PRESSURE: 2982 -4268.49 -43.3179 -87.2129 -43.3179 -4362.39 2.8002 -87.2129 2.8002 -3822.16 GPRESSURE: 2982 -4271.3 -42.6622 -84.3867 -43.0065 -4363.91 7.44902 -86.4128 8.85538 -3821.9 ENERGY: 2982 3203.9242 4044.2991 5591.3840 12.7800 -110829.9862 4893.9195 0.0000 0.0000 0.0000 -93083.6795 0.0000 -93083.6795 -93083.6795 0.0000 -4151.0149 -4152.3718 369451.9076 -4151.0149 -4152.3718 LINE MINIMIZER BRACKET: DX 0.000381196 1.67824e-05 DU -0.482783 0.00312347 DUDX -2092.81 -177.139 -92.7443 PRESSURE: 2983 -4268.85 -43.3352 -87.2264 -43.3352 -4362.73 2.78343 -87.2264 2.78343 -3822.64 GPRESSURE: 2983 -4271.32 -42.7212 -84.3675 -43.0577 -4363.93 7.3725 -86.3721 8.79265 -3821.99 ENERGY: 2983 3204.0301 4044.1982 5591.3846 12.7809 -110829.9732 4893.8968 0.0000 0.0000 0.0000 -93083.6826 0.0000 -93083.6826 -93083.6826 0.0000 -4151.4061 -4152.4120 369451.9076 -4151.4061 -4152.4120 LINE MINIMIZER REDUCING GRADIENT FROM 4712.86 TO 4.71286 PRESSURE: 2984 -4265.86 -44.3197 -83.2598 -44.3197 -4356.49 2.94891 -83.2598 2.94891 -3817.01 GPRESSURE: 2984 -4272.23 -43.2355 -81.5515 -43.9615 -4362.69 8.14326 -84.0413 9.31846 -3822.9 ENERGY: 2984 3202.2900 4047.7987 5591.3808 12.7783 -110834.1902 4894.4056 0.0000 0.0000 0.0000 -93085.5369 0.0000 -93085.5369 -93085.5369 0.0000 -4146.4513 -4152.6056 369451.9076 -4146.4513 -4152.6056 PRESSURE: 2985 -4263.82 -45.3108 -79.2803 -45.3108 -4351.29 3.10915 -79.2803 3.10915 -3812.23 GPRESSURE: 2985 -4273.13 -43.7648 -78.7088 -44.8768 -4361.51 8.93672 -81.6817 9.85735 -3823.81 ENERGY: 2985 3201.3725 4051.6711 5591.3868 12.7835 -110838.3917 4894.9941 0.0000 0.0000 0.0000 -93086.1837 0.0000 -93086.1837 -93086.1837 0.0000 -4142.4447 -4152.8165 369451.9076 -4142.4447 -4152.8165 PRESSURE: 2986 -4262.62 -47.037 -71.3628 -47.037 -4344.13 3.31933 -71.3628 3.31933 -3805.54 GPRESSURE: 2986 -4275 -44.5843 -73.0371 -46.458 -4359.39 10.4814 -76.9432 10.8972 -3825.95 ENERGY: 2986 3202.0152 4060.2323 5591.4280 12.8175 -110846.8992 4896.4187 0.0000 0.0000 0.0000 -93083.9875 0.0000 -93083.9875 -93083.9875 0.0000 -4137.4276 -4153.4456 369451.9076 -4137.4276 -4153.4456 LINE MINIMIZER BRACKET: DX 0.000525675 0.00105135 DU -0.646781 2.19621 DUDX -2459.29 -199.46 4352.04 PRESSURE: 2987 -4263.53 -45.4678 -78.4872 -45.4678 -4350.37 3.11567 -78.4872 3.11567 -3811.41 GPRESSURE: 2987 -4273.32 -43.8309 -78.1435 -45.0175 -4361.27 9.06991 -81.2092 9.94456 -3824.03 ENERGY: 2987 3201.2879 4052.4783 5591.3892 12.7854 -110839.2409 4895.1216 0.0000 0.0000 0.0000 -93086.1786 0.0000 -93086.1786 -93086.1786 0.0000 -4141.7682 -4152.8724 369451.9076 -4141.7682 -4152.8724 LINE MINIMIZER BRACKET: DX 0.000525675 0.000105135 DU -0.646781 0.00516767 DUDX -2459.29 -199.46 253.505 PRESSURE: 2988 -4263.69 -45.3754 -78.9615 -45.3754 -4350.88 3.10036 -78.9615 3.10036 -3811.87 GPRESSURE: 2988 -4273.2 -43.792 -78.4808 -44.9349 -4361.38 8.97856 -81.4911 9.88002 -3823.87 ENERGY: 2988 3201.3346 4051.9936 5591.3877 12.7842 -110838.7093 4895.0448 0.0000 0.0000 0.0000 -93086.1643 0.0000 -93086.1643 -93086.1643 0.0000 -4142.1445 -4152.8147 369451.9076 -4142.1445 -4152.8147 LINE MINIMIZER BRACKET: DX 0.000525675 4.21745e-05 DU -0.646781 0.0193863 DUDX -2459.29 -199.46 -17.8425 PRESSURE: 2989 -4263.82 -45.3108 -79.2803 -45.3108 -4351.29 3.10915 -79.2803 3.10915 -3812.23 GPRESSURE: 2989 -4273.13 -43.7648 -78.7088 -44.8768 -4361.51 8.93672 -81.6817 9.85735 -3823.81 ENERGY: 2989 3201.3725 4051.6711 5591.3868 12.7835 -110838.3917 4894.9941 0.0000 0.0000 0.0000 -93086.1837 0.0000 -93086.1837 -93086.1837 0.0000 -4142.4447 -4152.8165 369451.9076 -4142.4447 -4152.8165 LINE MINIMIZER REDUCING GRADIENT FROM 4780.74 TO 4.78074 PRESSURE: 2990 -4266.16 -43.8437 -80.4537 -43.8437 -4354.65 3.77843 -80.4537 3.77843 -3816.34 GPRESSURE: 2990 -4272.25 -42.5379 -78.6252 -44.3326 -4361 8.74833 -81.6773 9.68355 -3825.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 3202.7762 4054.4626 5591.3652 12.8131 -110845.1166 4895.5756 0.0000 0.0000 0.0000 -93088.1237 0.0000 -93088.1237 -93088.1237 0.0000 -4145.7173 -4152.8394 369451.9076 -4145.7173 -4152.8394 PRESSURE: 2991 -4269.52 -42.3648 -81.6817 -42.3648 -4359.07 4.37215 -81.6817 4.37215 -3821.35 GPRESSURE: 2991 -4271.45 -41.2963 -78.5849 -43.7831 -4360.56 8.51312 -81.7137 9.46456 -3826.75 ENERGY: 2991 3204.8947 4057.4788 5591.3510 12.8474 -110851.8765 4896.2398 0.0000 0.0000 0.0000 -93089.0649 0.0000 -93089.0649 -93089.0649 0.0000 -4149.9802 -4152.9224 369451.9076 -4149.9802 -4152.9224 PRESSURE: 2992 -4279.03 -39.4759 -83.9984 -39.4759 -4371.05 5.65007 -83.9984 5.65007 -3833.9 GPRESSURE: 2992 -4269.8 -38.8796 -78.3396 -42.7487 -4359.81 8.18843 -81.6019 9.16653 -3829.66 ENERGY: 2992 3211.2836 4064.1851 5591.3448 12.9296 -110865.3652 4897.8234 0.0000 0.0000 0.0000 -93087.7987 0.0000 -93087.7987 -93087.7987 0.0000 -4161.3278 -4153.0933 369451.9076 -4161.3278 -4153.0933 LINE MINIMIZER BRACKET: DX 0.000518595 0.00103719 DU -0.941117 1.26621 DUDX -2801.84 -817.304 3178.68 PRESSURE: 2993 -4271.1 -41.7853 -82.1472 -41.7853 -4361.19 4.63561 -82.1472 4.63561 -3823.55 GPRESSURE: 2993 -4271.09 -40.809 -78.5398 -43.5753 -4360.46 8.44644 -81.6965 9.40548 -3827.3 ENERGY: 2993 3205.9454 4058.7514 5591.3474 12.8624 -110854.5781 4896.5297 0.0000 0.0000 0.0000 -93089.1418 0.0000 -93089.1418 -93089.1418 0.0000 -4151.9475 -4152.9488 369451.9076 -4151.9475 -4152.9488 LINE MINIMIZER BRACKET: DX 0.000207962 0.000829228 DU -0.0769584 1.34317 DUDX -817.304 -19.7182 3178.68 PRESSURE: 2994 -4271.82 -41.5379 -82.3196 -41.5379 -4362.1 4.74502 -82.3196 4.74502 -3824.52 GPRESSURE: 2994 -4271 -40.5984 -78.5094 -43.4787 -4360.43 8.42528 -81.6773 9.38898 -3827.57 ENERGY: 2994 3206.3965 4059.2689 5591.3463 12.8686 -110855.6899 4896.6491 0.0000 0.0000 0.0000 -93089.1605 0.0000 -93089.1605 -93089.1605 0.0000 -4152.8108 -4152.9977 369451.9076 -4152.8108 -4152.9977 LINE MINIMIZER BRACKET: DX 8.29228e-05 0.000746305 DU -0.018707 1.36187 DUDX -19.7182 299.036 3178.68 PRESSURE: 2995 -4271.61 -41.6096 -82.2685 -41.6096 -4361.82 4.71326 -82.2685 4.71326 -3824.23 GPRESSURE: 2995 -4271.02 -40.6593 -78.5162 -43.5076 -4360.42 8.43129 -81.681 9.39286 -3827.48 ENERGY: 2995 3206.2661 4059.1208 5591.3466 12.8668 -110855.3619 4896.6149 0.0000 0.0000 0.0000 -93089.1467 0.0000 -93089.1467 -93089.1467 0.0000 -4152.5506 -4152.9727 369451.9076 -4152.5506 -4152.9727 LINE MINIMIZER BRACKET: DX 2.36327e-05 0.000746305 DU -0.0137987 1.36187 DUDX 208.187 299.036 3178.68 PRESSURE: 2996 -4271.82 -41.5379 -82.3197 -41.5379 -4362.1 4.74503 -82.3197 4.74503 -3824.52 GPRESSURE: 2996 -4271 -40.5984 -78.5094 -43.4787 -4360.43 8.42528 -81.6773 9.38898 -3827.57 ENERGY: 2996 3206.3965 4059.2689 5591.3463 12.8686 -110855.6899 4896.6491 0.0000 0.0000 0.0000 -93089.1605 0.0000 -93089.1605 -93089.1605 0.0000 -4152.8108 -4152.9977 369451.9076 -4152.8108 -4152.9977 LINE MINIMIZER REDUCING GRADIENT FROM 6247.81 TO 6.24781 PRESSURE: 2997 -4268.27 -41.3638 -81.7077 -41.3638 -4362.54 5.4911 -81.7077 5.4911 -3816.79 GPRESSURE: 2997 -4268.8 -38.9064 -77.8386 -42.4727 -4360.99 9.53079 -80.993 9.52478 -3821.57 ENERGY: 2997 3206.1300 4060.0023 5591.2948 12.8637 -110858.4324 4897.0787 0.0000 0.0000 0.0000 -93091.0629 0.0000 -93091.0629 -93091.0629 0.0000 -4149.2009 -4150.4536 369451.9076 -4149.2009 -4150.4536 PRESSURE: 2998 -4266.23 -41.2303 -81.0429 -41.2303 -4364.44 6.21862 -81.0429 6.21862 -3810.47 GPRESSURE: 2998 -4266.74 -37.253 -77.1094 -41.5095 -4361.57 10.6422 -80.2432 9.67577 -3815.76 ENERGY: 2998 3206.8823 4061.0388 5591.2527 12.8642 -110861.2505 4897.6301 0.0000 0.0000 0.0000 -93091.5824 0.0000 -93091.5824 -93091.5824 0.0000 -4147.0445 -4148.0240 369451.9076 -4147.0445 -4148.0240 PRESSURE: 2999 -4266.38 -40.9114 -79.766 -40.9114 -4372.66 7.68251 -79.766 7.68251 -3801.85 GPRESSURE: 2999 -4262.79 -33.8558 -75.6814 -39.5099 -4362.79 12.9577 -78.7443 10.0502 -3804.5 ENERGY: 2999 3211.4567 4064.0224 5591.1965 12.8819 -110867.0037 4899.1125 0.0000 0.0000 0.0000 -93088.3338 0.0000 -93088.3338 -93088.3338 0.0000 -4146.9671 -4143.3626 369451.9076 -4146.9671 -4143.3626 LINE MINIMIZER BRACKET: DX 0.000427417 0.000854835 DU -0.5195 3.24863 DUDX -2865.27 529.453 7384.95 PRESSURE: 3000 -4266.41 -41.2524 -81.1474 -41.2524 -4364.03 6.09764 -81.1474 6.09764 -3811.32 GPRESSURE: 3000 -4267.01 -37.5063 -77.2254 -41.6581 -4361.45 10.4631 -80.3604 9.63975 -3816.61 TIMING: 3000 CPU: 33.7593, 0.0111074/step Wall: 33.7593, 0.0111074/step, 0.00308538 hours remaining, 3827.906250 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: 3000 3206.7025 4060.8620 5591.2585 12.8638 -110860.7918 4897.5385 0.0000 0.0000 0.0000 -93091.5665 0.0000 -93091.5665 -93091.5665 0.0000 -4147.2507 -4148.3584 369451.9076 -4147.2507 -4148.3584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LINE MINIMIZER BRACKET: DX 6.48457e-05 0.000854835 DU -0.0159029 3.24863 DUDX 13.4743 529.453 7384.95 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 -4266.23 -41.2303 -81.0429 -41.2303 -4364.44 6.21862 -81.0429 6.21862 -3810.47 GPRESSURE: 3001 -4266.74 -37.253 -77.1094 -41.5095 -4361.57 10.6422 -80.2432 9.67577 -3815.76 ENERGY: 3001 3206.8823 4061.0388 5591.2527 12.8642 -110861.2505 4897.6301 0.0000 0.0000 0.0000 -93091.5824 0.0000 -93091.5824 -93091.5824 0.0000 -4147.0445 -4148.0239 369451.9076 -4147.0445 -4148.0239 LINE MINIMIZER REDUCING GRADIENT FROM 5393.37 TO 5.39337 PRESSURE: 3002 -4257.36 -42.8083 -78.5751 -42.8083 -4352.45 7.61274 -78.5751 7.61274 -3801.14 GPRESSURE: 3002 -4266.31 -37.8439 -77.5116 -41.8619 -4359.35 11.7133 -80.8316 9.56032 -3814.08 ENERGY: 3002 3203.2568 4058.4152 5591.2042 12.8485 -110857.0977 4897.8571 0.0000 0.0000 0.0000 -93093.5159 0.0000 -93093.5159 -93093.5159 0.0000 -4136.9857 -4146.5806 369451.9076 -4136.9857 -4146.5806 PRESSURE: 3003 -4249.64 -44.3428 -76.1126 -44.3428 -4341.71 9.00541 -76.1126 9.00541 -3792.75 GPRESSURE: 3003 -4265.82 -38.3962 -77.9016 -42.1821 -4357.11 12.8172 -81.4053 9.47858 -3812.23 ENERGY: 3003 3200.5069 4056.0642 5591.1677 12.8431 -110852.8518 4898.1923 0.0000 0.0000 0.0000 -93094.0777 0.0000 -93094.0777 -93094.0777 0.0000 -4128.0331 -4145.0525 369451.9076 -4128.0331 -4145.0525 PRESSURE: 3004 -4237.86 -47.4105 -71.0453 -47.4105 -4324.11 11.7505 -71.0453 11.7505 -3779.15 GPRESSURE: 3004 -4264.87 -39.4975 -78.4837 -42.8185 -4352.66 15.0937 -82.3385 9.39254 -3808.47 ENERGY: 3004 3197.6333 4052.1816 5591.1308 12.8630 -110844.3382 4899.1993 0.0000 0.0000 0.0000 -93091.3301 0.0000 -93091.3301 -93091.3301 0.0000 -4113.7057 -4141.9979 369451.9076 -4113.7057 -4141.9979 LINE MINIMIZER BRACKET: DX 0.000456287 0.000912574 DU -0.561772 2.74752 DUDX -2618.18 159.128 5745.79 PRESSURE: 3005 -4250.41 -44.1592 -76.3465 -44.1592 -4342.77 8.8956 -76.3465 8.8956 -3793.53 GPRESSURE: 3005 -4265.92 -38.3099 -77.8513 -42.1213 -4357.37 12.7343 -81.3364 9.51427 -3812.4 ENERGY: 3005 3200.7425 4056.2870 5591.1708 12.8431 -110853.3023 4898.1539 0.0000 0.0000 0.0000 -93094.1049 0.0000 -93094.1049 -93094.1049 0.0000 -4128.9014 -4145.2311 369451.9076 -4128.9014 -4145.2311 LINE MINIMIZER BRACKET: DX 0.000410659 4.56287e-05 DU -0.589037 0.0272648 DUDX -2618.18 -118.961 159.128 PRESSURE: 3006 -4250.32 -44.1803 -76.3247 -44.1803 -4342.66 8.90537 -76.3247 8.90537 -3793.45 GPRESSURE: 3006 -4265.9 -38.3217 -77.8578 -42.1297 -4357.35 12.7408 -81.345 9.50987 -3812.38 ENERGY: 3006 3200.7185 4056.2646 5591.1705 12.8431 -110853.2538 4898.1577 0.0000 0.0000 0.0000 -93094.0994 0.0000 -93094.0994 -93094.0994 0.0000 -4128.8105 -4145.2097 369451.9076 -4128.8105 -4145.2097 LINE MINIMIZER BRACKET: DX 0.000410659 4.56287e-06 DU -0.589037 0.00553127 DUDX -2618.18 -118.961 -91.1349 PRESSURE: 3007 -4250.41 -44.1592 -76.3465 -44.1592 -4342.77 8.89561 -76.3465 8.89561 -3793.53 GPRESSURE: 3007 -4265.92 -38.3098 -77.8513 -42.1213 -4357.37 12.7343 -81.3364 9.51427 -3812.4 ENERGY: 3007 3200.7425 4056.2870 5591.1708 12.8431 -110853.3023 4898.1539 0.0000 0.0000 0.0000 -93094.1049 0.0000 -93094.1049 -93094.1049 0.0000 -4128.9014 -4145.2312 369451.9076 -4128.9014 -4145.2312 LINE MINIMIZER REDUCING GRADIENT FROM 4589.12 TO 4.58912 PRESSURE: 3008 -4247.21 -44.0311 -76.2126 -44.0311 -4338.36 10.6547 -76.2126 10.6547 -3796.95 GPRESSURE: 3008 -4263.2 -39.2951 -78.3067 -41.9651 -4354.55 13.7237 -82.2254 10.1228 -3815.7 ENERGY: 3008 3199.8507 4052.1538 5591.1142 12.8498 -110850.1153 4898.2939 0.0000 0.0000 0.0000 -93095.8528 0.0000 -93095.8528 -93095.8528 0.0000 -4127.5070 -4144.4842 369451.9076 -4127.5070 -4144.4842 PRESSURE: 3009 -4244.98 -43.7959 -76.0678 -43.7959 -4335.01 12.3849 -76.0678 12.3849 -3801.08 GPRESSURE: 3009 -4260.54 -40.1904 -78.7426 -41.713 -4351.81 14.7042 -83.097 10.727 -3818.87 ENERGY: 3009 3199.8220 4048.3036 5591.0682 12.8650 -110846.9044 4898.5175 0.0000 0.0000 0.0000 -93096.3282 0.0000 -93096.3282 -93096.3282 0.0000 -4127.0244 -4143.7414 369451.9076 -4127.0244 -4143.7414 PRESSURE: 3010 -4243.34 -43.3038 -75.6849 -43.3038 -4331.44 15.8538 -75.6849 15.8538 -3812.11 GPRESSURE: 3010 -4255.31 -41.9766 -79.5219 -41.2254 -4346.5 16.7482 -84.7202 12.0172 -3825.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 3202.3535 4041.4537 5591.0077 12.9206 -110840.5733 4899.2223 0.0000 0.0000 0.0000 -93093.6155 0.0000 -93093.6155 -93093.6155 0.0000 -4128.9596 -4142.4375 369451.9076 -4128.9596 -4142.4375 LINE MINIMIZER BRACKET: DX 0.0005157 0.0010314 DU -0.475316 2.71265 DUDX -2195.58 200.46 5009.05 PRESSURE: 3011 -4245.13 -43.8202 -76.0869 -43.8202 -4335.3 12.2057 -76.0869 12.2057 -3800.61 GPRESSURE: 3011 -4260.78 -40.1021 -78.7036 -41.7366 -4352.09 14.6013 -83.0138 10.6578 -3818.54 ENERGY: 3011 3199.7861 4048.6759 5591.0723 12.8631 -110847.2113 4898.4913 0.0000 0.0000 0.0000 -93096.3227 0.0000 -93096.3227 -93096.3227 0.0000 -4127.0157 -4143.7996 369451.9076 -4127.0157 -4143.7996 LINE MINIMIZER BRACKET: DX 5.157e-05 0.0010314 DU -0.00545889 2.71265 DUDX -39.4082 200.46 5009.05 PRESSURE: 3012 -4245.05 -43.8017 -76.0679 -43.8017 -4335.12 12.3252 -76.0679 12.3252 -3800.93 GPRESSURE: 3012 -4260.63 -40.1595 -78.7235 -41.7183 -4351.92 14.6695 -83.0622 10.703 -3818.77 ENERGY: 3012 3199.8093 4048.4251 5591.0695 12.8644 -110847.0166 4898.5088 0.0000 0.0000 0.0000 -93096.3395 0.0000 -93096.3395 -93096.3395 0.0000 -4127.0329 -4143.7725 369451.9076 -4127.0329 -4143.7725 LINE MINIMIZER BRACKET: DX 3.46956e-05 1.68744e-05 DU -0.0168521 0.0113932 DUDX -39.4082 121.904 200.46 PRESSURE: 3013 -4245.05 -43.8006 -76.0692 -43.8006 -4335.15 12.3141 -76.0692 12.3141 -3800.9 GPRESSURE: 3013 -4260.65 -40.1508 -78.7213 -41.717 -4351.94 14.6635 -83.0568 10.699 -3818.75 ENERGY: 3013 3199.8068 4048.4502 5591.0698 12.8642 -110847.0384 4898.5070 0.0000 0.0000 0.0000 -93096.3404 0.0000 -93096.3404 -93096.3404 0.0000 -4127.0334 -4143.7778 369451.9076 -4127.0334 -4143.7778 LINE MINIMIZER BRACKET: DX 3.12152e-05 3.48043e-06 DU -0.0177093 0.00085723 DUDX -39.4082 105.723 121.904 PRESSURE: 3014 -4245.06 -43.8038 -76.0754 -43.8038 -4335.16 12.2968 -76.0754 12.2968 -3800.88 GPRESSURE: 3014 -4260.66 -40.1474 -78.7236 -41.7202 -4351.96 14.651 -83.0569 10.6881 -3818.73 ENERGY: 3014 3199.8046 4048.4727 5591.0700 12.8641 -110847.0597 4898.5055 0.0000 0.0000 0.0000 -93096.3428 0.0000 -93096.3428 -93096.3428 0.0000 -4127.0356 -4143.7844 369451.9076 -4127.0356 -4143.7844 LINE MINIMIZER BRACKET: DX 2.80937e-05 3.12152e-06 DU -0.0201487 0.00243935 DUDX -39.4082 91.2389 105.723 PRESSURE: 3015 -4245.07 -43.803 -76.0764 -43.803 -4335.17 12.2856 -76.0764 12.2856 -3800.86 GPRESSURE: 3015 -4260.68 -40.1407 -78.7214 -41.7194 -4351.97 14.6437 -83.0527 10.6827 -3818.72 ENERGY: 3015 3199.8026 4048.4930 5591.0703 12.8640 -110847.0754 4898.5040 0.0000 0.0000 0.0000 -93096.3415 0.0000 -93096.3415 -93096.3415 0.0000 -4127.0340 -4143.7864 369451.9076 -4127.0340 -4143.7864 LINE MINIMIZER BRACKET: DX 2.80937e-06 3.12152e-06 DU -0.00138168 0.00243935 DUDX 78.1586 91.2389 105.723 PRESSURE: 3016 -4245.06 -43.8038 -76.0754 -43.8038 -4335.16 12.2968 -76.0754 12.2968 -3800.88 GPRESSURE: 3016 -4260.66 -40.1474 -78.7236 -41.7202 -4351.96 14.651 -83.0569 10.6881 -3818.73 ENERGY: 3016 3199.8046 4048.4727 5591.0700 12.8641 -110847.0597 4898.5055 0.0000 0.0000 0.0000 -93096.3428 0.0000 -93096.3428 -93096.3428 0.0000 -4127.0356 -4143.7844 369451.9076 -4127.0356 -4143.7844 LINE MINIMIZER REDUCING GRADIENT FROM 5230.57 TO 5.23057 PRESSURE: 3017 -4252.66 -44.49 -76.2172 -44.49 -4350.29 11.3105 -76.2172 11.3105 -3810.25 GPRESSURE: 3017 -4257.33 -42.3092 -77.0131 -42.7563 -4354.56 14.4264 -81.5533 10.1103 -3817.13 ENERGY: 3017 3203.6836 4044.3314 5590.9738 12.8503 -110848.6821 4898.7912 0.0000 0.0000 0.0000 -93098.0519 0.0000 -93098.0519 -93098.0519 0.0000 -4137.7311 -4143.0059 369451.9076 -4137.7311 -4143.0059 PRESSURE: 3018 -4261.35 -45.1902 -76.3439 -45.1902 -4366.74 10.3003 -76.3439 10.3003 -3820.7 GPRESSURE: 3018 -4254.06 -44.4993 -75.2973 -43.814 -4357.35 14.1992 -80.0215 9.5296 -3815.65 ENERGY: 3018 3208.5240 4040.5452 5590.8899 12.8424 -110850.3845 4899.1753 0.0000 0.0000 0.0000 -93098.4077 0.0000 -93098.4077 -93098.4077 0.0000 -4149.5948 -4142.3559 369451.9076 -4149.5948 -4142.3559 PRESSURE: 3019 -4282.03 -46.5594 -76.6645 -46.5594 -4402.76 8.1937 -76.6645 8.1937 -3844.63 GPRESSURE: 3019 -4247.66 -48.8929 -71.9512 -45.9329 -4362.71 13.7228 -77.0278 8.34116 -3812.84 ENERGY: 3019 3221.1014 4034.0401 5590.7588 12.8448 -110853.6957 4900.2479 0.0000 0.0000 0.0000 -93094.7027 0.0000 -93094.7027 -93094.7027 0.0000 -4176.4722 -4141.0672 369451.9076 -4176.4722 -4141.0672 LINE MINIMIZER BRACKET: DX 0.000468624 0.000937247 DU -0.355848 3.70503 DUDX -2216.88 807.105 6901.89 PRESSURE: 3020 -4259.01 -45.0207 -76.3023 -45.0207 -4362.41 10.5861 -76.3023 10.5861 -3817.86 GPRESSURE: 3020 -4254.9 -43.9451 -75.7281 -43.5511 -4356.66 14.2818 -80.407 9.7022 -3815.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 3207.1849 4041.4867 5590.9103 12.8439 -110849.9400 4899.0668 0.0000 0.0000 0.0000 -93098.4475 0.0000 -93098.4475 -93098.4475 0.0000 -4146.4287 -4142.5136 369451.9076 -4146.4287 -4142.5136 LINE MINIMIZER BRACKET: DX 0.000347896 0.000120728 DU -0.395607 0.0397594 DUDX -2216.88 26.6564 807.105 PRESSURE: 3021 -4258.34 -44.9551 -76.2823 -44.9551 -4361.18 10.6632 -76.2823 10.6632 -3817.07 GPRESSURE: 3021 -4255.14 -43.7681 -75.8436 -43.4608 -4356.45 14.3007 -80.5103 9.74767 -3816.08 ENERGY: 3021 3206.8109 4041.7623 5590.9164 12.8444 -110849.8131 4899.0368 0.0000 0.0000 0.0000 -93098.4423 0.0000 -93098.4423 -93098.4423 0.0000 -4145.5309 -4142.5604 369451.9076 -4145.5309 -4142.5604 LINE MINIMIZER BRACKET: DX 3.47896e-05 0.000120728 DU -0.00511912 0.0397594 DUDX -197.915 26.6564 807.105 PRESSURE: 3022 -4258.94 -45.0158 -76.2983 -45.0158 -4362.29 10.5958 -76.2983 10.5958 -3817.78 GPRESSURE: 3022 -4254.93 -43.9289 -75.7378 -43.5438 -4356.64 14.2853 -80.4149 9.70909 -3815.99 ENERGY: 3022 3207.1473 4041.5141 5590.9109 12.8439 -110849.9255 4899.0638 0.0000 0.0000 0.0000 -93098.4455 0.0000 -93098.4455 -93098.4455 0.0000 -4146.3368 -4142.5165 369451.9076 -4146.3368 -4142.5165 LINE MINIMIZER BRACKET: DX 3.47896e-06 0.000120728 DU -0.00196594 0.0397594 DUDX 4.20528 26.6564 807.105 PRESSURE: 3023 -4259.01 -45.0207 -76.3023 -45.0207 -4362.41 10.5861 -76.3023 10.5861 -3817.86 GPRESSURE: 3023 -4254.9 -43.9451 -75.7281 -43.5511 -4356.66 14.2818 -80.407 9.7022 -3815.98 ENERGY: 3023 3207.1849 4041.4867 5590.9103 12.8439 -110849.9400 4899.0668 0.0000 0.0000 0.0000 -93098.4475 0.0000 -93098.4475 -93098.4475 0.0000 -4146.4287 -4142.5136 369451.9076 -4146.4287 -4142.5136 LINE MINIMIZER REDUCING GRADIENT FROM 4651.65 TO 4.65165 PRESSURE: 3024 -4270.72 -46.1738 -77.1169 -46.1738 -4378.68 9.59936 -77.1169 9.59936 -3833.03 GPRESSURE: 3024 -4255.32 -46.1456 -75.737 -44.9524 -4359.72 13.4581 -80.2042 8.66526 -3816.94 ENERGY: 3024 3211.5878 4038.6317 5590.8076 12.8310 -110853.6783 4899.5823 0.0000 0.0000 0.0000 -93100.2378 0.0000 -93100.2378 -93100.2378 0.0000 -4160.8101 -4143.9915 369451.9076 -4160.8101 -4143.9915 PRESSURE: 3025 -4283.3 -47.368 -77.8554 -47.368 -4395.9 8.61125 -77.8554 8.61125 -3848.95 GPRESSURE: 3025 -4255.68 -48.4146 -75.6719 -46.413 -4362.72 12.6446 -79.9158 7.64162 -3817.8 ENERGY: 3025 3216.7334 4036.0382 5590.7173 12.8250 -110857.3461 4900.1872 0.0000 0.0000 0.0000 -93100.8449 0.0000 -93100.8449 -93100.8449 0.0000 -4176.0511 -4145.4021 369451.9076 -4176.0511 -4145.4021 PRESSURE: 3026 -4311.5 -49.5748 -79.3035 -49.5748 -4433.39 6.80863 -79.3035 6.80863 -3883.65 GPRESSURE: 3026 -4256.66 -52.8315 -75.5467 -49.2072 -4368.72 11.2125 -79.3114 5.79519 -3819.87 ENERGY: 3026 3229.2658 4031.6354 5590.5738 12.8334 -110864.8595 4901.6728 0.0000 0.0000 0.0000 -93098.8782 0.0000 -93098.8782 -93098.8782 0.0000 -4209.5153 -4148.4136 369451.9076 -4209.5153 -4148.4136 LINE MINIMIZER BRACKET: DX 0.000498303 0.000996606 DU -0.607145 1.96672 DUDX -2459.93 -259.212 4178.34 PRESSURE: 3027 -4285.94 -47.6164 -78.004 -47.6164 -4399.4 8.42735 -78.004 8.42735 -3852.23 GPRESSURE: 3027 -4255.77 -48.8821 -75.6602 -46.7139 -4363.24 12.4969 -79.859 7.45102 -3817.97 ENERGY: 3027 3217.8519 4035.5509 5590.7008 12.8246 -110858.0586 4900.3191 0.0000 0.0000 0.0000 -93100.8114 0.0000 -93100.8114 -93100.8114 0.0000 -4179.1891 -4145.6608 369451.9076 -4179.1891 -4145.6608 LINE MINIMIZER BRACKET: DX 0.000498303 9.96606e-05 DU -0.607145 0.0335364 DUDX -2459.93 -259.212 182.121 PRESSURE: 3028 -4283.88 -47.4196 -77.8887 -47.4196 -4396.65 8.56904 -77.8887 8.56904 -3849.66 GPRESSURE: 3028 -4255.71 -48.5145 -75.6702 -46.4761 -4362.83 12.6108 -79.9049 7.59716 -3817.84 ENERGY: 3028 3216.9742 4035.9313 5590.7137 12.8249 -110857.5015 4900.2156 0.0000 0.0000 0.0000 -93100.8418 0.0000 -93100.8418 -93100.8418 0.0000 -4176.7310 -4145.4591 369451.9076 -4176.7310 -4145.4591 LINE MINIMIZER BRACKET: DX 0.000498303 2.16824e-05 DU -0.607145 0.00310001 DUDX -2459.93 -259.212 -163.271 PRESSURE: 3029 -4283.3 -47.368 -77.8554 -47.368 -4395.9 8.61125 -77.8554 8.61125 -3848.95 GPRESSURE: 3029 -4255.68 -48.4146 -75.6719 -46.413 -4362.72 12.6446 -79.9158 7.64162 -3817.8 ENERGY: 3029 3216.7334 4036.0382 5590.7173 12.8250 -110857.3461 4900.1872 0.0000 0.0000 0.0000 -93100.8449 0.0000 -93100.8449 -93100.8449 0.0000 -4176.0511 -4145.4021 369451.9076 -4176.0511 -4145.4021 LINE MINIMIZER REDUCING GRADIENT FROM 5268.06 TO 5.26806 PRESSURE: 3030 -4283.6 -46.7779 -76.7347 -46.7779 -4394.31 10.7566 -76.7347 10.7566 -3857.27 GPRESSURE: 3030 -4256.05 -48.1981 -75.6169 -45.0846 -4361.55 13.4572 -79.9131 8.46149 -3822.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 3216.3828 4034.1247 5590.6408 12.8505 -110857.1552 4900.3935 0.0000 0.0000 0.0000 -93102.7628 0.0000 -93102.7628 -93102.7628 0.0000 -4178.3920 -4146.7017 369451.9076 -4178.3920 -4146.7017 PRESSURE: 3031 -4284.75 -46.0932 -75.6022 -46.0932 -4393.75 12.9635 -75.6022 12.9635 -3866.6 GPRESSURE: 3031 -4256.3 -47.8885 -75.5538 -43.6698 -4360.35 14.3343 -79.8929 9.35735 -3827.31 ENERGY: 3031 3216.9197 4032.4908 5590.5758 12.8837 -110856.9290 4900.7017 0.0000 0.0000 0.0000 -93103.3572 0.0000 -93103.3572 -93103.3572 0.0000 -4181.6993 -4147.9883 369451.9076 -4181.6993 -4147.9883 PRESSURE: 3032 -4290.35 -44.7998 -73.2276 -44.7998 -4395.85 17.497 -73.2276 17.497 -3888.01 GPRESSURE: 3032 -4257.14 -47.3738 -75.347 -40.9428 -4357.98 16.2251 -79.7306 11.2864 -3836.94 ENERGY: 3032 3220.6622 4030.0620 5590.4801 12.9733 -110856.5590 4901.6327 0.0000 0.0000 0.0000 -93100.7488 0.0000 -93100.7488 -93100.7488 0.0000 -4191.4042 -4150.6884 369451.9076 -4191.4042 -4150.6884 LINE MINIMIZER BRACKET: DX 0.000477699 0.000955398 DU -0.594412 2.60847 DUDX -2620.84 33.4875 5370.26 PRESSURE: 3033 -4284.54 -46.1573 -75.7234 -46.1573 -4393.75 12.7415 -75.7234 12.7415 -3865.62 GPRESSURE: 3033 -4256.23 -47.915 -75.5673 -43.8065 -4360.47 14.2458 -79.9034 9.2636 -3826.82 ENERGY: 3033 3216.8260 4032.6416 5590.5818 12.8801 -110856.9333 4900.6663 0.0000 0.0000 0.0000 -93103.3376 0.0000 -93103.3376 -93103.3376 0.0000 -4181.3043 -4147.8400 369451.9076 -4181.3043 -4147.8400 LINE MINIMIZER BRACKET: DX 4.77699e-05 0.000955398 DU -0.0196701 2.60847 DUDX -232.373 33.4875 5370.26 PRESSURE: 3034 -4284.72 -46.0963 -75.6158 -46.0963 -4393.74 12.9407 -75.6158 12.9407 -3866.5 GPRESSURE: 3034 -4256.29 -47.8883 -75.5562 -43.6806 -4360.36 14.3243 -79.8958 9.34739 -3827.26 ENERGY: 3034 3216.9099 4032.5058 5590.5764 12.8834 -110856.9251 4900.6981 0.0000 0.0000 0.0000 -93103.3516 0.0000 -93103.3516 -93103.3516 0.0000 -4181.6548 -4147.9688 369451.9076 -4181.6548 -4147.9688 LINE MINIMIZER BRACKET: DX 4.77699e-06 0.000955398 DU -0.00568216 2.60847 DUDX 6.90317 33.4875 5370.26 PRESSURE: 3035 -4284.75 -46.0932 -75.6022 -46.0932 -4393.75 12.9635 -75.6022 12.9635 -3866.6 GPRESSURE: 3035 -4256.3 -47.8885 -75.5538 -43.6698 -4360.35 14.3343 -79.8929 9.35736 -3827.31 ENERGY: 3035 3216.9197 4032.4908 5590.5758 12.8837 -110856.9290 4900.7017 0.0000 0.0000 0.0000 -93103.3572 0.0000 -93103.3572 -93103.3572 0.0000 -4181.6993 -4147.9883 369451.9076 -4181.6993 -4147.9883 LINE MINIMIZER REDUCING GRADIENT FROM 5677.95 TO 5.67795 PRESSURE: 3036 -4275.24 -45.519 -73.0441 -45.519 -4384.53 12.2711 -73.0441 12.2711 -3853.92 GPRESSURE: 3036 -4255.25 -47.6434 -73.8677 -42.552 -4360.23 13.798 -78.4555 8.21993 -3824 ENERGY: 3036 3213.3304 4032.0451 5590.5109 12.9036 -110854.4886 4900.5043 0.0000 0.0000 0.0000 -93105.1943 0.0000 -93105.1943 -93105.1943 0.0000 -4171.2290 -4146.4934 369451.9076 -4171.2290 -4146.4934 PRESSURE: 3037 -4266.8 -45.0356 -70.5097 -45.0356 -4376.66 11.5964 -70.5097 11.5964 -3842.47 GPRESSURE: 3037 -4254.15 -47.4951 -72.2285 -41.5402 -4360.25 13.2869 -77.0527 7.11421 -3820.88 ENERGY: 3037 3210.6165 4031.8762 5590.4570 12.9303 -110852.1398 4900.4299 0.0000 0.0000 0.0000 -93105.8300 0.0000 -93105.8300 -93105.8300 0.0000 -4161.9750 -4145.0926 369451.9076 -4161.9750 -4145.0926 PRESSURE: 3038 -4253.3 -43.8786 -65.3982 -43.8786 -4364.52 10.1921 -65.3982 10.1921 -3822.71 GPRESSURE: 3038 -4251.92 -47.0341 -68.9641 -39.3556 -4360.32 12.2386 -74.238 4.8838 -3814.67 ENERGY: 3038 3207.8144 4032.3682 5590.3829 13.0037 -110847.4600 4900.6601 0.0000 0.0000 0.0000 -93103.2307 0.0000 -93103.2307 -93103.2307 0.0000 -4146.8415 -4142.3025 369451.9076 -4146.8415 -4142.3025 LINE MINIMIZER BRACKET: DX 0.000444218 0.000888437 DU -0.635699 2.59928 DUDX -2830.15 20.8706 5748.78 PRESSURE: 3039 -4267.62 -45.088 -70.7556 -45.088 -4377.4 11.6505 -70.7556 11.6505 -3843.55 GPRESSURE: 3039 -4254.28 -47.5116 -72.3847 -41.644 -4360.26 13.3245 -77.1841 7.21052 -3821.17 ENERGY: 3039 3210.8485 4031.8806 5590.4619 12.9273 -110852.3797 4900.4318 0.0000 0.0000 0.0000 -93105.8297 0.0000 -93105.8297 -93105.8297 0.0000 -4162.8553 -4145.2370 369451.9076 -4162.8553 -4145.2370 LINE MINIMIZER BRACKET: DX 4.44218e-05 0.000888437 DU -0.000296131 2.59928 DUDX -264.394 20.8706 5748.78 PRESSURE: 3040 -4267.1 -45.065 -70.6031 -45.065 -4376.95 11.6181 -70.6031 11.6181 -3842.86 GPRESSURE: 3040 -4254.18 -47.5105 -72.2876 -41.5896 -4360.27 13.3024 -77.1031 7.15169 -3820.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 3210.7034 4031.8775 5590.4589 12.9291 -110852.2261 4900.4305 0.0000 0.0000 0.0000 -93105.8267 0.0000 -93105.8267 -93105.8267 0.0000 -4162.3025 -4145.1426 369451.9076 -4162.3025 -4145.1426 LINE MINIMIZER BRACKET: DX 1.68339e-05 0.000888437 DU -0.00322845 2.59928 DUDX -87.2122 20.8706 5748.78 PRESSURE: 3041 -4266.83 -45.0338 -70.5158 -45.0338 -4376.69 11.6006 -70.5158 11.6006 -3842.5 GPRESSURE: 3041 -4254.15 -47.4918 -72.2311 -41.5408 -4360.25 13.2903 -77.0547 7.11948 -3820.88 ENERGY: 3041 3210.6251 4031.8763 5590.4572 12.9301 -110852.1451 4900.4300 0.0000 0.0000 0.0000 -93105.8264 0.0000 -93105.8264 -93105.8264 0.0000 -4162.0042 -4145.0942 369451.9076 -4162.0042 -4145.0942 LINE MINIMIZER BRACKET: DX 1.68339e-06 0.000888437 DU -0.00356071 2.59928 DUDX 10.0764 20.8706 5748.78 PRESSURE: 3042 -4266.8 -45.0356 -70.5097 -45.0356 -4376.66 11.5964 -70.5097 11.5964 -3842.47 GPRESSURE: 3042 -4254.15 -47.4951 -72.2285 -41.5402 -4360.25 13.2869 -77.0527 7.11421 -3820.88 ENERGY: 3042 3210.6165 4031.8762 5590.4570 12.9303 -110852.1398 4900.4299 0.0000 0.0000 0.0000 -93105.8300 0.0000 -93105.8300 -93105.8300 0.0000 -4161.9750 -4145.0926 369451.9076 -4161.9750 -4145.0926 LINE MINIMIZER REDUCING GRADIENT FROM 5343.58 TO 5.34358 PRESSURE: 3043 -4259.66 -44.0649 -72.5333 -44.0649 -4371.41 10.0357 -72.5333 10.0357 -3831.83 GPRESSURE: 3043 -4252.33 -47.7141 -73.8037 -41.8591 -4360.1 13.0354 -78.3941 5.87446 -3818.22 ENERGY: 3043 3208.4087 4034.0374 5590.3925 12.9378 -110854.1173 4900.6566 0.0000 0.0000 0.0000 -93107.6844 0.0000 -93107.6844 -93107.6844 0.0000 -4154.2984 -4143.5518 369451.9076 -4154.2984 -4143.5518 PRESSURE: 3044 -4253.57 -43.087 -74.4176 -43.087 -4367.2 8.5323 -74.4176 8.5323 -3822.05 GPRESSURE: 3044 -4250.48 -47.934 -75.2603 -42.1717 -4359.85 12.8393 -79.618 4.69484 -3815.46 ENERGY: 3044 3207.0517 4036.4490 5590.3366 12.9507 -110856.0307 4900.9960 0.0000 0.0000 0.0000 -93108.2466 0.0000 -93108.2466 -93108.2466 0.0000 -4147.6066 -4141.9331 369451.9076 -4147.6066 -4141.9331 PRESSURE: 3045 -4244.85 -40.935 -78.1101 -40.935 -4362.31 5.53289 -78.1101 5.53289 -3805.67 GPRESSURE: 3045 -4247.04 -48.1839 -78.1679 -42.6234 -4359.5 12.4321 -82.0287 2.33779 -3810.18 ENERGY: 3045 3206.8924 4042.0233 5590.2508 12.9924 -110860.0841 4902.0211 0.0000 0.0000 0.0000 -93105.9040 0.0000 -93105.9040 -93105.9040 0.0000 -4137.6127 -4138.9078 369451.9076 -4137.6127 -4138.9078 LINE MINIMIZER BRACKET: DX 0.000456548 0.000913095 DU -0.562212 2.34261 DUDX -2715.07 -82.1649 5206.99 PRESSURE: 3046 -4252.48 -42.898 -74.7612 -42.898 -4366.53 8.22053 -74.7612 8.22053 -3820.24 GPRESSURE: 3046 -4250.12 -47.9815 -75.5226 -42.2422 -4359.84 12.7882 -79.8315 4.44756 -3814.94 ENERGY: 3046 3206.8825 4036.9614 5590.3265 12.9539 -110856.4354 4901.0776 0.0000 0.0000 0.0000 -93108.2336 0.0000 -93108.2336 -93108.2336 0.0000 -4146.4177 -4141.6326 369451.9076 -4146.4177 -4141.6326 LINE MINIMIZER BRACKET: DX 0.000456548 9.13095e-05 DU -0.562212 0.0130144 DUDX -2715.07 -82.1649 445.017 PRESSURE: 3047 -4253.36 -43.0564 -74.4734 -43.0564 -4367.08 8.46887 -74.4734 8.46887 -3821.72 GPRESSURE: 3047 -4250.42 -47.9465 -75.3012 -42.1885 -4359.85 12.8249 -79.6511 4.64314 -3815.37 ENERGY: 3047 3207.0183 4036.5419 5590.3348 12.9513 -110856.1067 4901.0106 0.0000 0.0000 0.0000 -93108.2500 0.0000 -93108.2500 -93108.2500 0.0000 -4147.3884 -4141.8806 369451.9076 -4147.3884 -4141.8806 LINE MINIMIZER BRACKET: DX 1.66947e-05 7.46148e-05 DU -0.00338882 0.0164032 DUDX -82.1649 14.1032 445.017 PRESSURE: 3048 -4253.38 -43.0628 -74.4688 -43.0628 -4367.09 8.47795 -74.4688 8.47795 -3821.76 GPRESSURE: 3048 -4250.42 -47.9487 -75.2982 -42.1903 -4359.85 12.8293 -79.6489 4.65125 -3815.38 ENERGY: 3048 3207.0216 4036.5326 5590.3349 12.9512 -110856.0983 4901.0091 0.0000 0.0000 0.0000 -93108.2488 0.0000 -93108.2488 -93108.2488 0.0000 -4147.4092 -4141.8850 369451.9076 -4147.4092 -4141.8850 LINE MINIMIZER BRACKET: DX 1.66947e-06 7.46148e-05 DU -0.0011103 0.0164032 DUDX 4.48578 14.1032 445.017 PRESSURE: 3049 -4253.36 -43.0564 -74.4733 -43.0564 -4367.08 8.46887 -74.4733 8.46887 -3821.72 GPRESSURE: 3049 -4250.42 -47.9465 -75.3012 -42.1885 -4359.85 12.8249 -79.6511 4.64314 -3815.37 ENERGY: 3049 3207.0183 4036.5419 5590.3348 12.9513 -110856.1067 4901.0106 0.0000 0.0000 0.0000 -93108.2500 0.0000 -93108.2500 -93108.2500 0.0000 -4147.3884 -4141.8806 369451.9076 -4147.3884 -4141.8806 LINE MINIMIZER REDUCING GRADIENT FROM 5372.03 TO 5.37203 PRESSURE: 3050 -4251.52 -41.8012 -76.3221 -41.8012 -4366.59 11.4026 -76.3221 11.4026 -3829.07 GPRESSURE: 3050 -4246.66 -46.9336 -76.2947 -41.758 -4358.58 15.6992 -80.0727 7.34473 -3820.89 TIMING: 3050 CPU: 34.3925, 0.012664/step Wall: 34.3925, 0.012664/step, 0.0033419 hours remaining, 3827.906250 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: 3050 3207.4091 4040.9514 5590.2522 12.9562 -110863.4195 4901.7982 0.0000 0.0000 0.0000 -93110.0524 0.0000 -93110.0524 -93110.0524 0.0000 -4149.0608 -4142.0438 369451.9076 -4149.0608 -4142.0438 PRESSURE: 3051 -4250.78 -40.6034 -78.1454 -40.6034 -4367.23 14.4615 -78.1454 14.4615 -3837.45 GPRESSURE: 3051 -4242.93 -45.9618 -77.2895 -41.3871 -4357.32 18.68 -80.4865 10.1672 -3826.47 ENERGY: 3051 3208.6998 4045.6454 5590.1808 12.9685 -110870.7515 4902.6917 0.0000 0.0000 0.0000 -93110.5653 0.0000 -93110.5653 -93110.5653 0.0000 -4151.8194 -4142.2401 369451.9076 -4151.8194 -4142.2401 PRESSURE: 3052 -4252.46 -38.2635 -81.6097 -38.2635 -4371.8 20.6565 -81.6097 20.6565 -3857.28 GPRESSURE: 3052 -4235.4 -44.047 -79.1835 -40.6681 -4354.78 24.6699 -81.1868 15.8631 -3837.76 ENERGY: 3052 3213.9876 4055.8874 5590.0717 13.0147 -110885.3958 4904.8032 0.0000 0.0000 0.0000 -93107.6312 0.0000 -93107.6312 -93107.6312 0.0000 -4160.5125 -4142.6462 369451.9076 -4160.5125 -4142.6462 LINE MINIMIZER BRACKET: DX 0.000452451 0.000904903 DU -0.512995 2.93419 DUDX -2541.33 296.715 6007.64 PRESSURE: 3053 -4250.83 -40.7419 -77.933 -40.7419 -4367.1 14.1565 -77.933 14.1565 -3836.52 GPRESSURE: 3053 -4243.35 -46.0758 -77.1613 -41.4413 -4357.44 18.3855 -80.4184 9.88523 -3825.87 ENERGY: 3053 3208.5241 4045.1454 5590.1877 12.9669 -110869.9918 4902.5941 0.0000 0.0000 0.0000 -93110.5738 0.0000 -93110.5738 -93110.5738 0.0000 -4151.4846 -4142.2198 369451.9076 -4151.4846 -4142.2198 LINE MINIMIZER BRACKET: DX 0.000405528 4.69229e-05 DU -0.521433 0.00843743 DUDX -2541.33 1.80113 296.715 LINE MINIMIZER REDUCING GRADIENT FROM 5062.16 TO 5.06216 PRESSURE: 3054 -4248.58 -42.2853 -75.2122 -42.2853 -4365.25 13.6556 -75.2122 13.6556 -3834.5 GPRESSURE: 3054 -4240.92 -46.2918 -74.6955 -42.3861 -4358.28 17.6771 -77.5933 9.87119 -3825.1 ENERGY: 3054 3208.3923 4049.4304 5590.0859 12.9408 -110876.3242 4903.2282 0.0000 0.0000 0.0000 -93112.2466 0.0000 -93112.2466 -93112.2466 0.0000 -4149.4420 -4141.4319 369451.9076 -4149.4420 -4141.4319 PRESSURE: 3055 -4247.56 -43.8684 -72.3751 -43.8684 -4364.46 13.3164 -72.3751 13.3164 -3833.29 GPRESSURE: 3055 -4238.71 -46.5463 -72.1371 -43.3833 -4359.13 17.115 -74.6657 10.0018 -3824.23 ENERGY: 3055 3209.1298 4054.0022 5589.9957 12.9218 -110882.6846 4903.9567 0.0000 0.0000 0.0000 -93112.6783 0.0000 -93112.6783 -93112.6783 0.0000 -4148.4355 -4140.6903 369451.9076 -4148.4355 -4140.6903 PRESSURE: 3056 -4248.91 -46.9271 -66.6044 -46.9271 -4366.23 12.4849 -66.6044 12.4849 -3834.13 GPRESSURE: 3056 -4234.65 -46.9664 -66.9775 -45.3148 -4361.03 15.7907 -68.75 10.0962 -3823.04 ENERGY: 3056 3213.2186 4064.0064 5589.8499 12.9051 -110895.7090 4905.7031 0.0000 0.0000 0.0000 -93110.0260 0.0000 -93110.0260 -93110.0260 0.0000 -4149.7582 -4139.5703 369451.9076 -4149.7582 -4139.5703 LINE MINIMIZER BRACKET: DX 0.000463657 0.000927313 DU -0.431753 2.65234 DUDX -2380.29 308.56 5712.1 PRESSURE: 3057 -4247.64 -43.6738 -72.7528 -43.6738 -4364.49 13.3691 -72.7528 13.3691 -3833.4 GPRESSURE: 3057 -4238.99 -46.5184 -72.4805 -43.2601 -4359.01 17.1946 -75.0534 9.99588 -3824.35 ENERGY: 3057 3208.9907 4053.4176 5590.0063 12.9238 -110881.8954 4903.8609 0.0000 0.0000 0.0000 -93112.6961 0.0000 -93112.6961 -93112.6961 0.0000 -4148.5083 -4140.7838 369451.9076 -4148.5083 -4140.7838 LINE MINIMIZER BRACKET: DX 0.000405957 5.76995e-05 DU -0.449517 0.0177637 DUDX -2380.29 -26.285 308.56 PRESSURE: 3058 -4247.62 -43.6933 -72.7168 -43.6933 -4364.48 13.3638 -72.7168 13.3638 -3833.36 GPRESSURE: 3058 -4238.96 -46.5216 -72.4482 -43.2725 -4359.02 17.1861 -75.0171 9.99652 -3824.31 ENERGY: 3058 3209.0040 4053.4759 5590.0052 12.9236 -110881.9606 4903.8704 0.0000 0.0000 0.0000 -93112.6815 0.0000 -93112.6815 -93112.6815 0.0000 -4148.4860 -4140.7601 369451.9076 -4148.4860 -4140.7601 LINE MINIMIZER BRACKET: DX 0.000405957 5.76995e-06 DU -0.449517 0.0146181 DUDX -2380.29 -26.285 7.15238 PRESSURE: 3059 -4247.64 -43.6787 -72.75 -43.6787 -4364.48 13.3696 -72.75 13.3696 -3833.4 GPRESSURE: 3059 -4238.98 -46.5217 -72.4779 -43.2644 -4359.01 17.1946 -75.0505 9.9969 -3824.35 ENERGY: 3059 3208.9920 4053.4235 5590.0062 12.9238 -110881.9012 4903.8618 0.0000 0.0000 0.0000 -93112.6940 0.0000 -93112.6940 -93112.6940 0.0000 -4148.5054 -4140.7807 369451.9076 -4148.5054 -4140.7807 LINE MINIMIZER BRACKET: DX 0.000405957 5.76995e-07 DU -0.449517 0.00210045 DUDX -2380.29 -26.285 -22.9347 PRESSURE: 3060 -4247.64 -43.6738 -72.7528 -43.6738 -4364.49 13.3691 -72.7528 13.3691 -3833.4 GPRESSURE: 3060 -4238.99 -46.5184 -72.4805 -43.2601 -4359.01 17.1946 -75.0534 9.99588 -3824.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 3208.9907 4053.4176 5590.0063 12.9238 -110881.8954 4903.8609 0.0000 0.0000 0.0000 -93112.6961 0.0000 -93112.6961 -93112.6961 0.0000 -4148.5083 -4140.7838 369451.9076 -4148.5083 -4140.7838 LINE MINIMIZER REDUCING GRADIENT FROM 4866.15 TO 4.86615 PRESSURE: 3061 -4238.6 -44.6538 -71.2225 -44.6538 -4353.59 9.87245 -71.2225 9.87245 -3815.6 GPRESSURE: 3061 -4238.73 -46.8533 -72.1489 -44.3942 -4358.58 14.2244 -74.4858 8.08557 -3818.5 ENERGY: 3061 3205.7572 4055.3459 5589.9199 12.8985 -110882.7051 4904.3172 0.0000 0.0000 0.0000 -93114.4665 0.0000 -93114.4665 -93114.4665 0.0000 -4135.9275 -4138.6010 369451.9076 -4135.9275 -4138.6010 PRESSURE: 3062 -4230.51 -45.6552 -69.65 -45.6552 -4343.65 6.47152 -69.65 6.47152 -3798.78 GPRESSURE: 3062 -4238.47 -47.1912 -71.7944 -45.5318 -4358.13 11.3292 -73.8862 6.25519 -3812.77 ENERGY: 3062 3203.3376 4057.5311 5589.8431 12.8782 -110883.5293 4904.8611 0.0000 0.0000 0.0000 -93115.0783 0.0000 -93115.0783 -93115.0783 0.0000 -4124.3142 -4136.4568 369451.9076 -4124.3142 -4136.4568 PRESSURE: 3063 -4217.3 -47.6051 -66.6156 -47.6051 -4326.96 -0.158377 -66.6156 -0.158377 -3767.98 GPRESSURE: 3063 -4238.05 -47.7588 -71.2411 -47.7086 -4357.47 5.64053 -72.825 2.71942 -3801.57 ENERGY: 3063 3200.9411 4062.6714 5589.7182 12.8532 -110885.3060 4906.2177 0.0000 0.0000 0.0000 -93112.9043 0.0000 -93112.9043 -93112.9043 0.0000 -4104.0779 -4132.3617 369451.9076 -4104.0779 -4132.3617 LINE MINIMIZER BRACKET: DX 0.000470674 0.000941348 DU -0.611797 2.17404 DUDX -2421.32 26.7453 4942.11 PRESSURE: 3064 -4231.3 -45.5428 -69.821 -45.5428 -4344.61 6.80194 -69.821 6.80194 -3800.42 GPRESSURE: 3064 -4238.52 -47.1455 -71.8431 -45.4062 -4358.18 11.6109 -73.9581 6.42763 -3813.34 ENERGY: 3064 3203.5429 4057.3010 5589.8503 12.8800 -110883.4552 4904.8027 0.0000 0.0000 0.0000 -93115.0782 0.0000 -93115.0782 -93115.0782 0.0000 -4125.4414 -4136.6788 369451.9076 -4125.4414 -4136.6788 LINE MINIMIZER BRACKET: DX 4.70674e-05 0.000941348 DU -0.000102509 2.17404 DUDX -218.233 26.7453 4942.11 LINE MINIMIZER REDUCING GRADIENT FROM 5291.63 TO 5.29163 PRESSURE: 3065 -4219.53 -43.796 -71.1319 -43.796 -4334.71 8.87934 -71.1319 8.87934 -3791.55 GPRESSURE: 3065 -4235.78 -45.636 -73.0912 -44.8477 -4356.55 13.2335 -74.6713 9.33316 -3813.86 ENERGY: 3065 3200.0668 4057.0175 5589.7963 12.8897 -110882.2488 4905.4730 0.0000 0.0000 0.0000 -93117.0055 0.0000 -93117.0055 -93117.0055 0.0000 -4115.2604 -4135.3964 369451.9076 -4115.2604 -4135.3964 PRESSURE: 3066 -4208.71 -42.1087 -72.4684 -42.1087 -4326.01 10.9967 -72.4684 10.9967 -3783.7 GPRESSURE: 3066 -4233 -44.1745 -74.3807 -44.3393 -4355.1 14.8666 -75.4222 12.2527 -3814.53 ENERGY: 3066 3197.3732 4056.9716 5589.7523 12.9066 -110881.1142 4906.2325 0.0000 0.0000 0.0000 -93117.8779 0.0000 -93117.8779 -93117.8779 0.0000 -4106.1381 -4134.2061 369451.9076 -4106.1381 -4134.2061 PRESSURE: 3067 -4190.08 -38.5605 -75.0581 -38.5605 -4311.45 15.3679 -75.0581 15.3679 -3770.39 GPRESSURE: 3067 -4227.44 -41.0215 -76.9083 -43.1193 -4351.99 18.1972 -76.8433 18.1627 -3815.59 ENERGY: 3067 3194.3360 4057.5926 5589.6943 12.9620 -110878.6508 4908.0264 0.0000 0.0000 0.0000 -93116.0395 0.0000 -93116.0395 -93116.0395 0.0000 -4090.6384 -4131.6750 369451.9076 -4090.6384 -4131.6750 LINE MINIMIZER BRACKET: DX 0.000456814 0.000913628 DU -0.872359 1.83843 DUDX -2874.9 -452.95 4413.96 PRESSURE: 3068 -4206.64 -41.7512 -72.7216 -41.7512 -4324.37 11.4314 -72.7216 11.4314 -3782.24 GPRESSURE: 3068 -4232.41 -43.8597 -74.6258 -44.2164 -4354.79 15.2021 -75.5559 12.8432 -3814.65 ENERGY: 3068 3196.9284 4056.9910 5589.7447 12.9108 -110880.8707 4906.3953 0.0000 0.0000 0.0000 -93117.9005 0.0000 -93117.9005 -93117.9005 0.0000 -4104.4144 -4133.9533 369451.9076 -4104.4144 -4133.9533 LINE MINIMIZER BRACKET: DX 9.13628e-05 0.000822265 DU -0.022603 1.86103 DUDX -452.95 32.1133 4413.96 PRESSURE: 3069 -4206.84 -41.7878 -72.6982 -41.7878 -4324.54 11.3799 -72.6982 11.3799 -3782.38 GPRESSURE: 3069 -4232.48 -43.8919 -74.6027 -44.2298 -4354.83 15.1611 -75.5443 12.7762 -3814.64 ENERGY: 3069 3196.9715 4056.9886 5589.7455 12.9104 -110880.8990 4906.3789 0.0000 0.0000 0.0000 -93117.9042 0.0000 -93117.9042 -93117.9042 0.0000 -4104.5891 -4133.9829 369451.9076 -4104.5891 -4133.9829 LINE MINIMIZER BRACKET: DX 8.22265e-05 9.13628e-06 DU -0.0263099 0.00370685 DUDX -452.95 -16.3839 32.1133 PRESSURE: 3070 -4206.83 -41.7848 -72.6985 -41.7848 -4324.52 11.3835 -72.6985 11.3835 -3782.37 GPRESSURE: 3070 -4232.47 -43.8895 -74.603 -44.2293 -4354.83 15.1639 -75.5432 12.7814 -3814.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 3196.9672 4056.9888 5589.7454 12.9104 -110880.8975 4906.3805 0.0000 0.0000 0.0000 -93117.9051 0.0000 -93117.9051 -93117.9051 0.0000 -4104.5730 -4133.9813 369451.9076 -4104.5730 -4133.9813 LINE MINIMIZER BRACKET: DX 9.13628e-07 8.22265e-06 DU -0.000931069 0.00463792 DUDX -16.3839 -11.5164 32.1133 PRESSURE: 3071 -4206.81 -41.7842 -72.6987 -41.7842 -4324.51 11.3862 -72.6987 11.3862 -3782.35 GPRESSURE: 3071 -4232.47 -43.8893 -74.6032 -44.2308 -4354.83 15.1656 -75.5424 12.7854 -3814.64 ENERGY: 3071 3196.9633 4056.9890 5589.7453 12.9105 -110880.8975 4906.3820 0.0000 0.0000 0.0000 -93117.9074 0.0000 -93117.9074 -93117.9074 0.0000 -4104.5599 -4133.9813 369451.9076 -4104.5599 -4133.9813 LINE MINIMIZER BRACKET: DX 8.22265e-07 7.40039e-06 DU -0.00227344 0.00691136 DUDX -11.5164 -7.15368 32.1133 PRESSURE: 3072 -4206.79 -41.78 -72.7025 -41.78 -4324.49 11.3895 -72.7025 11.3895 -3782.34 GPRESSURE: 3072 -4232.46 -43.8855 -74.607 -44.2284 -4354.82 15.1679 -75.5452 12.79 -3814.64 ENERGY: 3072 3196.9598 4056.9892 5589.7453 12.9105 -110880.8923 4906.3833 0.0000 0.0000 0.0000 -93117.9042 0.0000 -93117.9042 -93117.9042 0.0000 -4104.5428 -4133.9760 369451.9076 -4104.5428 -4133.9760 LINE MINIMIZER BRACKET: DX 8.22265e-07 7.40039e-07 DU -0.00227344 0.00315991 DUDX -11.5164 -7.15368 -3.21308 PRESSURE: 3073 -4206.81 -41.7842 -72.6987 -41.7842 -4324.51 11.3862 -72.6987 11.3862 -3782.35 GPRESSURE: 3073 -4232.47 -43.8893 -74.6032 -44.2308 -4354.83 15.1656 -75.5424 12.7853 -3814.64 ENERGY: 3073 3196.9633 4056.9890 5589.7453 12.9105 -110880.8975 4906.3820 0.0000 0.0000 0.0000 -93117.9074 0.0000 -93117.9074 -93117.9074 0.0000 -4104.5599 -4133.9813 369451.9076 -4104.5599 -4133.9813 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6227.03 TO 6.22703 PRESSURE: 3074 -4335.49 -56.1827 -62.3237 -56.1827 -4455.1 8.60769 -62.3237 8.60769 -3899.62 GPRESSURE: 3074 -4252.98 -52.6455 -52.9273 -57.931 -4379.85 4.67886 -51.2388 -1.35753 -3802.9 ENERGY: 3074 3282.6097 4055.5428 5589.8900 12.8462 -110917.4701 4906.8169 0.0000 0.0000 0.0000 -93069.7645 0.0000 -93069.7645 -93069.7645 0.0000 -4230.0684 -4145.2427 369451.9076 -4230.0684 -4145.2427 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 48.1429 DUDX -6227.03 -6227.03 29725.1 PRESSURE: 3075 -4227.92 -44.4175 -70.8761 -44.4175 -4345.69 10.9413 -70.8761 10.9413 -3800.83 GPRESSURE: 3075 -4235.5 -45.4246 -70.8956 -46.6254 -4358.6 13.4106 -71.3739 10.3939 -3811.49 ENERGY: 3075 3203.3958 4054.7973 5589.7297 12.8721 -110887.2018 4906.3178 0.0000 0.0000 0.0000 -93120.0891 0.0000 -93120.0891 -93120.0891 0.0000 -4124.8137 -4135.1979 369451.9076 -4124.8137 -4135.1979 LINE MINIMIZER BRACKET: DX 0.00070926 0.00338674 DU -2.18173 50.3246 DUDX -6227.03 0.530733 29725.1 LINE MINIMIZER REDUCING GRADIENT FROM 4592.72 TO 4.59272 PRESSURE: 3076 -4240.24 -42.8445 -72.8987 -42.8445 -4355 13.0469 -72.8987 13.0469 -3819.21 GPRESSURE: 3076 -4237.32 -43.8559 -72.8324 -45.4303 -4356.79 15.6801 -72.9516 11.9744 -3816.49 ENERGY: 3076 3207.0976 4051.3031 5589.7347 12.8788 -110889.5654 4906.3557 0.0000 0.0000 0.0000 -93122.1955 0.0000 -93122.1955 -93122.1955 0.0000 -4138.1495 -4136.8660 369451.9076 -4138.1495 -4136.8660 PRESSURE: 3077 -4252.74 -41.2934 -74.9443 -41.2934 -4364.56 15.1871 -74.9443 15.1871 -3837.79 GPRESSURE: 3077 -4239.16 -42.3112 -74.791 -44.259 -4355.05 17.9874 -74.5525 13.5917 -3821.54 ENERGY: 3077 3211.5216 4048.1347 5589.7493 12.8937 -110891.9271 4906.4329 0.0000 0.0000 0.0000 -93123.1949 0.0000 -93123.1949 -93123.1949 0.0000 -4151.6950 -4138.5819 369451.9076 -4151.6950 -4138.5819 PRESSURE: 3078 -4278.31 -38.1919 -79.0066 -38.1919 -4384.21 19.4493 -79.0066 19.4493 -3875.56 GPRESSURE: 3078 -4242.95 -39.2231 -78.6772 -41.9105 -4351.62 22.5954 -77.7195 16.8234 -3831.75 ENERGY: 3078 3222.5371 4042.7746 5589.8072 12.9480 -110896.5929 4906.7046 0.0000 0.0000 0.0000 -93121.8214 0.0000 -93121.8214 -93121.8214 0.0000 -4179.3617 -4142.1054 369451.9076 -4179.3617 -4142.1054 LINE MINIMIZER BRACKET: DX 0.000571301 0.0011426 DU -0.999454 1.37354 DUDX -2664.01 -735.289 3122.27 PRESSURE: 3079 -4257.52 -40.7042 -75.6993 -40.7042 -4368.2 15.9941 -75.6993 15.9941 -3844.88 GPRESSURE: 3079 -4239.86 -41.7249 -75.5121 -43.8128 -4354.36 18.8593 -75.1379 14.2011 -3823.45 ENERGY: 3079 3213.3897 4047.0174 5589.7573 12.9015 -110892.7999 4906.4725 0.0000 0.0000 0.0000 -93123.2615 0.0000 -93123.2615 -93123.2615 0.0000 -4156.8667 -4139.2226 369451.9076 -4156.8667 -4139.2226 LINE MINIMIZER BRACKET: DX 0.000216821 0.00092578 DU -0.0665355 1.44008 DUDX -735.289 -3.29452 3122.27 LINE MINIMIZER REDUCING GRADIENT FROM 6395.55 TO 6.39555 PRESSURE: 3080 -4259.24 -42.1548 -75.4412 -42.1548 -4372.48 15.1099 -75.4412 15.1099 -3843.77 GPRESSURE: 3080 -4241.8 -42.7634 -75.6144 -44.663 -4357.05 18.0795 -75.484 13.0539 -3822.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 3212.9188 4042.8300 5589.7566 12.8924 -110890.1855 4906.3153 0.0000 0.0000 0.0000 -93125.4724 0.0000 -93125.4724 -93125.4724 0.0000 -4158.4961 -4140.6090 369451.9076 -4158.4961 -4140.6090 PRESSURE: 3081 -4261.18 -43.6282 -75.1822 -43.6282 -4376.99 14.2267 -75.1822 14.2267 -3842.9 GPRESSURE: 3081 -4243.76 -43.8372 -75.709 -45.5465 -4359.75 17.2996 -75.8316 11.9073 -3822.55 ENERGY: 3081 3212.9872 4038.8656 5589.7613 12.8867 -110887.5934 4906.2156 0.0000 0.0000 0.0000 -93126.8770 0.0000 -93126.8770 -93126.8770 0.0000 -4160.3568 -4142.0197 369451.9076 -4160.3568 -4142.0197 PRESSURE: 3082 -4265.77 -46.5847 -74.6684 -46.5847 -4386.6 12.4804 -74.6684 12.4804 -3841.71 GPRESSURE: 3082 -4247.77 -46.025 -75.9042 -47.357 -4365.11 15.7616 -76.5185 9.63666 -3821.63 ENERGY: 3082 3214.7420 4031.6061 5589.7869 12.8858 -110882.3981 4906.1883 0.0000 0.0000 0.0000 -93127.1889 0.0000 -93127.1889 -93127.1889 0.0000 -4164.6909 -4144.8354 369451.9076 -4164.6909 -4144.8354 PRESSURE: 3083 -4277.34 -52.2465 -73.5988 -52.2465 -4408.42 9.09557 -73.5988 9.09557 -3841.96 GPRESSURE: 3083 -4255.72 -50.2841 -76.2064 -50.8406 -4375.85 12.8053 -77.8169 5.2107 -3820.05 ENERGY: 3083 3224.7282 4019.7641 5589.9032 12.9256 -110872.0525 4906.8169 0.0000 0.0000 0.0000 -93117.9144 0.0000 -93117.9144 -93117.9144 0.0000 -4175.9083 -4150.5420 369451.9076 -4175.9083 -4150.5420 LINE MINIMIZER BRACKET: DX 0.00082234 0.00164468 DU -0.311891 9.27446 DUDX -2381.76 1631.33 9658.93 PRESSURE: 3084 -4263.78 -45.4072 -74.866 -45.4072 -4382.59 13.1768 -74.866 13.1768 -3842.08 GPRESSURE: 3084 -4246.11 -45.1535 -75.8154 -46.6386 -4362.93 16.3724 -76.2317 10.5447 -3821.99 ENERGY: 3084 3213.7700 4034.4436 5589.7739 12.8845 -110884.4913 4906.1718 0.0000 0.0000 0.0000 -93127.4475 0.0000 -93127.4475 -93127.4475 0.0000 -4162.8171 -4143.6771 369451.9076 -4162.8171 -4143.6771 LINE MINIMIZER BRACKET: DX 0.000488732 0.000333609 DU -0.570525 0.258634 DUDX -2381.76 3.3272 1631.33 LINE MINIMIZER REDUCING GRADIENT FROM 8400.35 TO 8.40035 PRESSURE: 3085 -4265.94 -45.9281 -75.3677 -45.9281 -4374.79 15.8208 -75.3677 15.8208 -3836.73 GPRESSURE: 3085 -4251.73 -45.1778 -77.0223 -46.1913 -4357.13 14.3259 -78.4442 9.65347 -3817.85 ENERGY: 3085 3212.0112 4028.3269 5589.7192 12.8342 -110881.0009 4906.4886 0.0000 0.0000 0.0000 -93131.6206 0.0000 -93131.6206 -93131.6206 0.0000 -4159.1525 -4142.2380 369451.9076 -4159.1525 -4142.2380 PRESSURE: 3086 -4269.2 -46.3938 -75.8407 -46.3938 -4368.14 18.5134 -75.8407 18.5134 -3832.67 GPRESSURE: 3086 -4257.24 -45.2085 -78.1567 -45.7445 -4351.19 12.2715 -80.5884 8.75646 -3813.85 ENERGY: 3086 3212.7871 4023.0709 5589.6832 12.7938 -110877.5613 4907.1441 0.0000 0.0000 0.0000 -93132.0822 0.0000 -93132.0822 -93132.0822 0.0000 -4156.6710 -4140.7599 369451.9076 -4156.6710 -4140.7599 PRESSURE: 3087 -4279.05 -47.291 -76.7464 -47.291 -4358.49 23.9585 -76.7464 23.9585 -3827.72 GPRESSURE: 3087 -4267.91 -45.4058 -80.2582 -44.9644 -4339.1 8.05852 -84.7119 6.87363 -3805.55 ENERGY: 3087 3221.9437 4015.1435 5589.6668 12.7423 -110870.6625 4909.4622 0.0000 0.0000 0.0000 -93121.7040 0.0000 -93121.7040 -93121.7040 0.0000 -4155.0858 -4137.5157 369451.9076 -4155.0858 -4137.5157 LINE MINIMIZER BRACKET: DX 0.000718483 0.00143697 DU -0.46161 10.3783 DUDX -3199.74 1997.41 12391.7 PRESSURE: 3088 -4267.83 -46.2339 -75.6414 -46.2339 -4370.54 17.5075 -75.6414 17.5075 -3834.06 GPRESSURE: 3088 -4255.16 -45.2045 -77.7115 -45.9257 -4353.47 13.0673 -79.7601 9.11501 -3815.36 ENERGY: 3088 3212.1956 4024.9581 5589.6946 12.8080 -110878.8614 4906.8564 0.0000 0.0000 0.0000 -93132.3487 0.0000 -93132.3487 -93132.3487 0.0000 -4157.4755 -4141.3288 369451.9076 -4157.4755 -4141.3288 LINE MINIMIZER BRACKET: DX 0.000446671 0.000271812 DU -0.7281 0.26649 DUDX -3199.74 31.4944 1997.41 PRESSURE: 3089 -4267.6 -46.2052 -75.6062 -46.2052 -4370.95 17.3529 -75.6062 17.3529 -3834.29 GPRESSURE: 3089 -4254.8 -45.2031 -77.6355 -45.9535 -4353.85 13.2073 -79.6214 9.18379 -3815.59 ENERGY: 3089 3212.1331 4025.2800 5589.6968 12.8104 -110879.0687 4906.8138 0.0000 0.0000 0.0000 -93132.3347 0.0000 -93132.3347 -93132.3347 0.0000 -4157.6166 -4141.4148 369451.9076 -4157.6166 -4141.4148 LINE MINIMIZER BRACKET: DX 4.46671e-05 0.000271812 DU -0.0139821 0.26649 DUDX -291.595 31.4944 1997.41 PRESSURE: 3090 -4267.8 -46.2288 -75.632 -46.2288 -4370.58 17.4919 -75.632 17.4919 -3834.08 GPRESSURE: 3090 -4255.11 -45.2019 -77.6981 -45.9264 -4353.51 13.081 -79.7402 9.12172 -3815.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 3212.1889 4024.9901 5589.6949 12.8082 -110878.8780 4906.8521 0.0000 0.0000 0.0000 -93132.3439 0.0000 -93132.3439 -93132.3439 0.0000 -4157.4852 -4141.3333 369451.9076 -4157.4852 -4141.3333 LINE MINIMIZER BRACKET: DX 4.46671e-06 0.000271812 DU -0.00484661 0.26649 DUDX -0.809619 31.4944 1997.41 LINE MINIMIZER REDUCING GRADIENT FROM 8661.87 TO 8.66187 PRESSURE: 3091 -4275.09 -47.4852 -73.3243 -47.4852 -4386.76 19.2224 -73.3243 19.2224 -3855.47 GPRESSURE: 3091 -4252.07 -45.0776 -74.1529 -46.0217 -4360.18 16.4718 -76.1277 12.7811 -3823.29 ENERGY: 3091 3215.5033 4026.4196 5589.6345 12.7961 -110889.0319 4908.1652 0.0000 0.0000 0.0000 -93136.5133 0.0000 -93136.5133 -93136.5133 0.0000 -4172.4378 -4145.1805 369451.9076 -4172.4378 -4145.1805 PRESSURE: 3092 -4283.6 -48.6771 -71.0108 -48.6771 -4404.13 20.9776 -71.0108 20.9776 -3877.97 GPRESSURE: 3092 -4249.02 -44.9364 -70.5499 -46.1082 -4366.74 19.8687 -72.4582 16.4535 -3831.1 ENERGY: 3092 3221.3631 4028.5999 5589.5966 12.8101 -110899.2029 4909.8439 0.0000 0.0000 0.0000 -93136.9894 0.0000 -93136.9894 -93136.9894 0.0000 -4188.5660 -4148.9543 369451.9076 -4188.5660 -4148.9543 PRESSURE: 3093 -4303.92 -50.7961 -66.3878 -50.7961 -4442.56 24.6852 -66.3878 24.6852 -3926.5 GPRESSURE: 3093 -4242.54 -44.5405 -63.1938 -46.1626 -4379.69 26.8232 -64.9634 23.9685 -3846.56 ENERGY: 3093 3240.7422 4035.2110 5589.5872 12.9159 -110919.5663 4914.2902 0.0000 0.0000 0.0000 -93126.8198 0.0000 -93126.8198 -93126.8198 0.0000 -4224.3267 -4156.2619 369451.9076 -4224.3267 -4156.2619 LINE MINIMIZER BRACKET: DX 0.000693383 0.00138677 DU -0.476065 10.1696 DUDX -3351.27 1961.7 12607.3 PRESSURE: 3094 -4280.35 -48.2534 -71.8751 -48.2534 -4397.59 20.3428 -71.8751 20.3428 -3869.49 GPRESSURE: 3094 -4250.2 -45.0006 -71.8977 -46.0882 -4364.35 18.6281 -73.8311 15.1099 -3828.21 ENERGY: 3094 3218.8957 4027.7048 5589.6080 12.8019 -110895.4537 4909.1796 0.0000 0.0000 0.0000 -93137.2636 0.0000 -93137.2636 -93137.2636 0.0000 -4182.4761 -4147.5857 369451.9076 -4182.4761 -4147.5857 LINE MINIMIZER BRACKET: DX 0.000436573 0.000256809 DU -0.750279 0.274213 DUDX -3351.27 -6.54184 1961.7 LINE MINIMIZER REDUCING GRADIENT FROM 8146.76 TO 8.14676 PRESSURE: 3095 -4285 -49.2915 -76.5255 -49.2915 -4392.95 15.8705 -76.5255 15.8705 -3859.61 GPRESSURE: 3095 -4252 -45.1712 -75.1105 -46.5476 -4359.84 17.5055 -77.1122 13.1084 -3822.07 ENERGY: 3095 3219.8732 4032.9969 5589.5268 12.8059 -110906.4925 4910.3672 0.0000 0.0000 0.0000 -93140.9224 0.0000 -93140.9224 -93140.9224 0.0000 -4179.1841 -4144.6386 369451.9076 -4179.1841 -4144.6386 PRESSURE: 3096 -4290.7 -50.2389 -81.1929 -50.2389 -4389.41 11.4791 -81.1929 11.4791 -3850.95 GPRESSURE: 3096 -4253.79 -45.2714 -78.2848 -46.9278 -4355.31 16.4454 -80.348 11.17 -3816.11 ENERGY: 3096 3223.3722 4039.0730 5589.4641 12.8237 -110917.5792 4911.8448 0.0000 0.0000 0.0000 -93141.0012 0.0000 -93141.0012 -93141.0012 0.0000 -4177.0195 -4141.7383 369451.9076 -4177.0195 -4141.7383 PRESSURE: 3097 -4305.32 -52.1475 -90.6892 -52.1475 -4385.71 2.84745 -90.6892 2.84745 -3836.98 GPRESSURE: 3097 -4257.39 -45.5193 -84.622 -47.7476 -4346.24 14.4477 -86.786 7.41632 -3804.4 ENERGY: 3097 3237.9421 4053.5772 5589.3939 12.9014 -110939.8232 4915.6645 0.0000 0.0000 0.0000 -93130.3441 0.0000 -93130.3441 -93130.3441 0.0000 -4176.0015 -4136.0133 369451.9076 -4176.0015 -4136.0133 LINE MINIMIZER BRACKET: DX 0.000677275 0.00135455 DU -0.0787698 10.6571 DUDX -2823.96 2497.6 13149.2 PRESSURE: 3098 -4287.89 -49.7715 -78.9468 -49.7715 -4390.96 13.579 -78.9468 13.579 -3854.93 GPRESSURE: 3098 -4252.98 -45.207 -76.7585 -46.7301 -4357.48 16.9554 -78.7946 12.1014 -3818.94 ENERGY: 3098 3221.3860 4036.0723 5589.4918 12.8135 -110912.2900 4911.1028 0.0000 0.0000 0.0000 -93141.4236 0.0000 -93141.4236 -93141.4236 0.0000 -4177.9270 -4143.1319 369451.9076 -4177.9270 -4143.1319 LINE MINIMIZER BRACKET: DX 0.000353705 0.00032357 DU -0.501212 0.422442 DUDX -2823.96 -44.7836 2497.6 PRESSURE: 3099 -4288.16 -49.8118 -79.1733 -49.8118 -4390.79 13.3671 -79.1733 13.3671 -3854.51 GPRESSURE: 3099 -4253.07 -45.2068 -76.9127 -46.7444 -4357.25 16.9023 -78.9514 12.0075 -3818.64 ENERGY: 3099 3221.5587 4036.3643 5589.4888 12.8143 -110912.8135 4911.1741 0.0000 0.0000 0.0000 -93141.4132 0.0000 -93141.4132 -93141.4132 0.0000 -4177.8194 -4142.9871 369451.9076 -4177.8194 -4142.9871 LINE MINIMIZER BRACKET: DX 0.000353705 3.2357e-05 DU -0.501212 0.0104663 DUDX -2823.96 -44.7836 209.448 PRESSURE: 3100 -4287.92 -49.7773 -78.9672 -49.7773 -4390.95 13.5564 -78.9672 13.5564 -3854.89 GPRESSURE: 3100 -4252.99 -45.2083 -76.7717 -46.7333 -4357.46 16.9485 -78.8084 12.0905 -3818.91 TIMING: 3100 CPU: 34.9403, 0.0109555/step Wall: 34.9403, 0.0109555/step, 0.00273887 hours remaining, 3827.906250 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: 3100 3221.4030 4036.1014 5589.4915 12.8135 -110912.3437 4911.1099 0.0000 0.0000 0.0000 -93141.4243 0.0000 -93141.4243 -93141.4243 0.0000 -4177.9175 -4143.1187 369451.9076 -4177.9175 -4143.1187 LINE MINIMIZER BRACKET: DX 3.2357e-06 2.91213e-05 DU -0.0006463 0.0111126 DUDX -44.7836 -19.3656 209.448 PRESSURE: 3101 -4287.95 -49.7787 -78.99 -49.7787 -4390.94 13.5396 -78.99 13.5396 -3854.85 GPRESSURE: 3101 -4253 -45.2062 -76.7878 -46.7324 -4357.45 16.946 -78.8249 12.0841 -3818.88 ENERGY: 3101 3221.4183 4036.1277 5589.4912 12.8136 -110912.3953 4911.1163 0.0000 0.0000 0.0000 -93141.4281 0.0000 -93141.4281 -93141.4281 0.0000 -4177.9125 -4143.1104 369451.9076 -4177.9125 -4143.1104 LINE MINIMIZER BRACKET: DX 2.91213e-06 2.62092e-05 DU -0.00381467 0.0149273 DUDX -19.3656 3.52052 209.448 LINE MINIMIZER REDUCING GRADIENT FROM 7007.67 TO 7.00767 PRESSURE: 3102 -4265.96 -49.1923 -76.8066 -49.1923 -4369.33 17.4198 -76.8066 17.4198 -3828.88 GPRESSURE: 3102 -4250.8 -45.1161 -76.7146 -46.3733 -4358.5 19.6119 -79.1694 15.0516 -3818.12 ENERGY: 3102 3213.4935 4042.2099 5589.4233 12.8218 -110914.3453 4911.8155 0.0000 0.0000 0.0000 -93144.5813 0.0000 -93144.5813 -93144.5813 0.0000 -4154.7224 -4142.4748 369451.9076 -4154.7224 -4142.4748 PRESSURE: 3103 -4244.99 -48.4963 -74.6073 -48.4963 -4348.79 21.3415 -74.6073 21.3415 -3803.76 GPRESSURE: 3103 -4248.75 -44.9906 -76.5575 -45.9745 -4359.68 22.2988 -79.4334 18.0525 -3817.38 ENERGY: 3103 3207.6895 4049.0998 5589.3787 12.8433 -110916.3626 4912.7161 0.0000 0.0000 0.0000 -93144.6352 0.0000 -93144.6352 -93144.6352 0.0000 -4132.5131 -4141.9389 369451.9076 -4132.5131 -4141.9389 PRESSURE: 3104 -4205.73 -46.8582 -70.519 -46.8582 -4310.52 29.1961 -70.519 29.1961 -3756.19 GPRESSURE: 3104 -4244.72 -44.7117 -76.3482 -45.1375 -4361.98 27.6287 -80.0591 24.0215 -3816.14 ENERGY: 3104 3202.4276 4065.3083 5589.3594 12.9261 -110920.3852 4915.1196 0.0000 0.0000 0.0000 -93135.2442 0.0000 -93135.2442 -93135.2442 0.0000 -4090.8149 -4140.9487 369451.9076 -4090.8149 -4140.9487 LINE MINIMIZER BRACKET: DX 0.000683521 0.00136704 DU -0.0538819 9.39094 DUDX -2385.31 2231.55 11456 PRESSURE: 3105 -4255.01 -48.8592 -75.6629 -48.8592 -4358.62 19.4288 -75.6629 19.4288 -3815.79 GPRESSURE: 3105 -4249.74 -45.0667 -76.6351 -46.1848 -4359.14 20.9856 -79.309 16.588 -3817.74 ENERGY: 3105 3210.2280 4045.6715 5589.3973 12.8313 -110915.4027 4912.2560 0.0000 0.0000 0.0000 -93145.0185 0.0000 -93145.0185 -93145.0185 0.0000 -4143.1401 -4142.2101 369451.9076 -4143.1401 -4142.2101 LINE MINIMIZER BRACKET: DX 0.000353421 0.0003301 DU -0.437256 0.383374 DUDX -2385.31 2.48555 2231.55 LINE MINIMIZER REDUCING GRADIENT FROM 6432.55 TO 6.43255 PRESSURE: 3106 -4236.14 -47.4507 -75.045 -47.4507 -4332.54 19.1021 -75.045 19.1021 -3792.09 GPRESSURE: 3106 -4251.08 -43.7101 -77.602 -45.2419 -4352.01 21.8211 -80.1425 16.9753 -3814.34 ENERGY: 3106 3202.3367 4051.5131 5589.3242 12.8126 -110916.8764 4912.8262 0.0000 0.0000 0.0000 -93148.0636 0.0000 -93148.0636 -93148.0636 0.0000 -4120.2573 -4139.1436 369451.9076 -4120.2573 -4139.1436 PRESSURE: 3107 -4218.02 -45.9596 -74.4831 -45.9596 -4307.29 18.7246 -74.4831 18.7246 -3769.18 GPRESSURE: 3107 -4252.44 -42.2995 -78.567 -44.2442 -4344.94 22.5907 -80.9808 17.3023 -3811.03 ENERGY: 3107 3195.9769 4058.0653 5589.2744 12.8088 -110918.3783 4913.5503 0.0000 0.0000 0.0000 -93148.7026 0.0000 -93148.7026 -93148.7026 0.0000 -4098.1639 -4136.1352 369451.9076 -4098.1639 -4136.1352 PRESSURE: 3108 -4183.93 -42.8516 -73.4849 -42.8516 -4259.2 17.9522 -73.4849 17.9522 -3725.42 GPRESSURE: 3108 -4255.16 -39.4356 -80.4523 -42.2068 -4330.84 24.0845 -82.6156 17.9332 -3804.4 ENERGY: 3108 3187.8523 4073.3011 5589.2455 12.8459 -110921.3101 4915.4585 0.0000 0.0000 0.0000 -93142.6067 0.0000 -93142.6067 -93142.6067 0.0000 -4056.1834 -4130.1305 369451.9076 -4056.1834 -4130.1305 LINE MINIMIZER BRACKET: DX 0.000664664 0.00132933 DU -0.639027 6.09585 DUDX -2772.7 885.967 8205.97 PRESSURE: 3109 -4222.29 -46.3182 -74.6204 -46.3182 -4313.28 18.8292 -74.6204 18.8292 -3774.61 GPRESSURE: 3109 -4252.09 -42.6366 -78.343 -44.48 -4346.63 22.4212 -80.7878 17.2387 -3811.83 ENERGY: 3109 3197.3623 4056.4294 5589.2842 12.8083 -110918.0176 4913.3626 0.0000 0.0000 0.0000 -93148.7706 0.0000 -93148.7706 -93148.7706 0.0000 -4103.3918 -4136.8529 369451.9076 -4103.3918 -4136.8529 LINE MINIMIZER BRACKET: DX 0.000505286 0.000159379 DU -0.707063 0.0680363 DUDX -2772.7 8.68826 885.967 PRESSURE: 3110 -4223.65 -46.4357 -74.6702 -46.4357 -4315.18 18.8536 -74.6702 18.8536 -3776.35 GPRESSURE: 3110 -4251.99 -42.7484 -78.2777 -44.56 -4347.17 22.3589 -80.7311 17.2096 -3812.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 3197.8199 4055.9193 5589.2876 12.8084 -110917.9034 4913.3050 0.0000 0.0000 0.0000 -93148.7632 0.0000 -93148.7632 -93148.7632 0.0000 -4105.0586 -4137.0818 369451.9076 -4105.0586 -4137.0818 LINE MINIMIZER BRACKET: DX 5.05286e-05 0.000159379 DU -0.00744653 0.0680363 DUDX -269.454 8.68826 885.967 PRESSURE: 3111 -4222.42 -46.3282 -74.6221 -46.3282 -4313.46 18.8327 -74.6221 18.8327 -3774.79 GPRESSURE: 3111 -4252.08 -42.6464 -78.3332 -44.486 -4346.69 22.4158 -80.7784 17.2368 -3811.87 ENERGY: 3111 3197.4077 4056.3782 5589.2846 12.8083 -110918.0087 4913.3568 0.0000 0.0000 0.0000 -93148.7731 0.0000 -93148.7731 -93148.7731 0.0000 -4103.5610 -4136.8787 369451.9076 -4103.5610 -4136.8787 LINE MINIMIZER BRACKET: DX 4.54757e-05 5.05286e-06 DU -0.00987753 0.002431 DUDX -269.454 -19.1212 8.68826 PRESSURE: 3112 -4222.41 -46.327 -74.6217 -46.327 -4313.45 18.8324 -74.6217 18.8324 -3774.78 GPRESSURE: 3112 -4252.08 -42.6453 -78.3339 -44.4853 -4346.68 22.4164 -80.779 17.2371 -3811.87 ENERGY: 3112 3197.4032 4056.3834 5589.2845 12.8083 -110918.0099 4913.3574 0.0000 0.0000 0.0000 -93148.7731 0.0000 -93148.7731 -93148.7731 0.0000 -4103.5443 -4136.8764 369451.9076 -4103.5443 -4136.8764 LINE MINIMIZER BRACKET: DX 5.05286e-07 4.54757e-06 DU -3.95685e-05 0.00247056 DUDX -19.1212 -16.3399 8.68826 PRESSURE: 3113 -4222.4 -46.3262 -74.6212 -46.3262 -4313.43 18.8303 -74.6212 18.8303 -3774.76 GPRESSURE: 3113 -4252.08 -42.6445 -78.3345 -44.4847 -4346.67 22.4151 -80.7795 17.2355 -3811.86 ENERGY: 3113 3197.3991 4056.3880 5589.2845 12.8083 -110918.0095 4913.3579 0.0000 0.0000 0.0000 -93148.7717 0.0000 -93148.7717 -93148.7717 0.0000 -4103.5279 -4136.8730 369451.9076 -4103.5279 -4136.8730 LINE MINIMIZER BRACKET: DX 5.05286e-07 4.54757e-07 DU -3.95685e-05 0.00137076 DUDX -19.1212 -16.3399 -13.8354 PRESSURE: 3114 -4222.41 -46.327 -74.6217 -46.327 -4313.45 18.8324 -74.6217 18.8324 -3774.78 GPRESSURE: 3114 -4252.08 -42.6454 -78.3339 -44.4853 -4346.68 22.4164 -80.779 17.2371 -3811.87 ENERGY: 3114 3197.4032 4056.3834 5589.2845 12.8083 -110918.0099 4913.3574 0.0000 0.0000 0.0000 -93148.7731 0.0000 -93148.7731 -93148.7731 0.0000 -4103.5443 -4136.8764 369451.9076 -4103.5443 -4136.8764 LINE MINIMIZER REDUCING GRADIENT FROM 4905.94 TO 4.90594 PRESSURE: 3115 -4226.15 -44.9893 -77.6082 -44.9893 -4327.96 17.9631 -77.6082 17.9631 -3783.92 GPRESSURE: 3115 -4249.27 -42.7418 -78.4686 -45.0177 -4352.38 20.7868 -80.1037 16.7127 -3811.96 ENERGY: 3115 3200.8026 4059.7060 5589.2182 12.7971 -110928.0949 4914.3678 0.0000 0.0000 0.0000 -93151.2032 0.0000 -93151.2032 -93151.2032 0.0000 -4112.6747 -4137.8724 369451.9076 -4112.6747 -4137.8724 PRESSURE: 3116 -4230.39 -43.6199 -80.6643 -43.6199 -4343.1 17.0656 -80.6643 17.0656 -3793.64 GPRESSURE: 3116 -4246.42 -42.8146 -78.6196 -45.5275 -4358.16 19.1246 -79.4457 16.161 -3812.12 ENERGY: 3116 3205.5848 4063.5754 5589.1653 12.7943 -110938.1469 4915.4848 0.0000 0.0000 0.0000 -93151.5423 0.0000 -93151.5423 -93151.5423 0.0000 -4122.3774 -4138.8989 369451.9076 -4122.3774 -4138.8989 PRESSURE: 3117 -4240.7 -40.8688 -86.8498 -40.8688 -4375.26 15.2033 -86.8498 15.2033 -3814.98 GPRESSURE: 3117 -4240.93 -42.9647 -78.8591 -46.5571 -4369.88 15.7188 -78.0602 14.9784 -3812.73 ENERGY: 3117 3219.3070 4072.9519 5589.0999 12.8144 -110958.2940 4918.0380 0.0000 0.0000 0.0000 -93146.0828 0.0000 -93146.0828 -93146.0828 0.0000 -4143.6494 -4141.1796 369451.9076 -4143.6494 -4141.1796 LINE MINIMIZER BRACKET: DX 0.000708791 0.00141758 DU -0.339043 5.45951 DUDX -1996.92 913.912 6743.62 PRESSURE: 3118 -4228.94 -44.065 -79.6503 -44.065 -4338.06 17.3673 -79.6503 17.3673 -3790.37 GPRESSURE: 3118 -4247.35 -42.787 -78.564 -45.353 -4356.26 19.6771 -79.6568 16.3485 -3812.05 ENERGY: 3118 3203.8627 4062.2452 5589.1812 12.7943 -110934.8458 4915.1064 0.0000 0.0000 0.0000 -93151.6561 0.0000 -93151.6561 -93151.6561 0.0000 -4119.1240 -4138.5537 369451.9076 -4119.1240 -4138.5537 LINE MINIMIZER BRACKET: DX 0.000476156 0.000232635 DU -0.452889 0.113846 DUDX -1996.92 -41.7358 913.912 PRESSURE: 3119 -4229.08 -44.0208 -79.749 -44.0208 -4338.56 17.3415 -79.749 17.3415 -3790.7 GPRESSURE: 3119 -4247.26 -42.7898 -78.5668 -45.3706 -4356.45 19.6262 -79.6335 16.3338 -3812.06 ENERGY: 3119 3204.0282 4062.3755 5589.1795 12.7942 -110935.1777 4915.1437 0.0000 0.0000 0.0000 -93151.6564 0.0000 -93151.6564 -93151.6564 0.0000 -4119.4482 -4138.5899 369451.9076 -4119.4482 -4138.5899 LINE MINIMIZER BRACKET: DX 2.32635e-05 0.000209372 DU -0.000324684 0.114171 DUDX -41.7358 53.8117 913.912 PRESSURE: 3120 -4229.02 -44.0364 -79.7072 -44.0364 -4338.36 17.3519 -79.7072 17.3519 -3790.57 GPRESSURE: 3120 -4247.3 -42.7867 -78.5631 -45.3615 -4356.37 19.6467 -79.6402 16.3396 -3812.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 3203.9623 4062.3237 5589.1802 12.7943 -110935.0445 4915.1289 0.0000 0.0000 0.0000 -93151.6551 0.0000 -93151.6551 -93151.6551 0.0000 -4119.3179 -4138.5741 369451.9076 -4119.3179 -4138.5741 LINE MINIMIZER BRACKET: DX 9.23621e-06 0.000209372 DU -0.00131984 0.114171 DUDX 15.873 53.8117 913.912 PRESSURE: 3121 -4229.08 -44.0208 -79.749 -44.0208 -4338.56 17.3415 -79.749 17.3415 -3790.7 GPRESSURE: 3121 -4247.26 -42.7898 -78.5668 -45.3706 -4356.45 19.6262 -79.6335 16.3338 -3812.06 ENERGY: 3121 3204.0282 4062.3755 5589.1795 12.7942 -110935.1777 4915.1437 0.0000 0.0000 0.0000 -93151.6564 0.0000 -93151.6564 -93151.6564 0.0000 -4119.4482 -4138.5899 369451.9076 -4119.4482 -4138.5899 LINE MINIMIZER REDUCING GRADIENT FROM 5710.62 TO 5.71062 PRESSURE: 3122 -4242.53 -45.1388 -80.0339 -45.1388 -4347.69 15.3196 -80.0339 15.3196 -3806.97 GPRESSURE: 3122 -4250.67 -44.0196 -77.8768 -46.0729 -4353.76 18.3521 -78.4409 16.4038 -3817.67 ENERGY: 3122 3207.3266 4062.4109 5589.1144 12.7994 -110941.7459 4915.9442 0.0000 0.0000 0.0000 -93154.1504 0.0000 -93154.1504 -93154.1504 0.0000 -4132.3975 -4140.7004 369451.9076 -4132.3975 -4140.7004 PRESSURE: 3123 -4256.64 -46.205 -80.38 -46.205 -4357.43 13.3397 -80.38 13.3397 -3823.91 GPRESSURE: 3123 -4254.14 -45.2081 -77.216 -46.7254 -4351.06 17.1163 -77.271 16.5125 -3823.39 ENERGY: 3123 3211.8872 4062.9599 5589.0639 12.8173 -110948.3118 4916.8544 0.0000 0.0000 0.0000 -93154.7289 0.0000 -93154.7289 -93154.7289 0.0000 -4145.9944 -4142.8638 369451.9076 -4145.9944 -4142.8638 PRESSURE: 3124 -4286.64 -48.3557 -81.129 -48.3557 -4378.91 9.24939 -81.129 9.24939 -3859.78 GPRESSURE: 3124 -4261.12 -47.6132 -75.8438 -48.0584 -4345.73 14.4975 -74.8747 16.5981 -3835.13 ENERGY: 3124 3224.7971 4065.6033 5589.0071 12.8915 -110961.4152 4919.0031 0.0000 0.0000 0.0000 -93150.1132 0.0000 -93150.1132 -93150.1132 0.0000 -4175.1094 -4147.3230 369451.9076 -4175.1094 -4147.3230 LINE MINIMIZER BRACKET: DX 0.000606781 0.00121356 DU -0.578519 4.61577 DUDX -2551.51 609.271 6939.97 PRESSURE: 3125 -4253.82 -46.0039 -80.3256 -46.0039 -4355.52 13.7402 -80.3256 13.7402 -3820.57 GPRESSURE: 3125 -4253.45 -44.9809 -77.3586 -46.6048 -4351.62 17.3717 -77.5157 16.5062 -3822.28 ENERGY: 3125 3210.8991 4062.8125 5589.0726 12.8128 -110947.0421 4916.6684 0.0000 0.0000 0.0000 -93154.7766 0.0000 -93154.7766 -93154.7766 0.0000 -4143.3035 -4142.4481 369451.9076 -4143.3035 -4142.4481 LINE MINIMIZER BRACKET: DX 0.000488493 0.000118287 DU -0.626195 0.0476758 DUDX -2551.51 -7.10574 609.271 PRESSURE: 3126 -4254.11 -46.0218 -80.3335 -46.0218 -4355.72 13.7018 -80.3335 13.7018 -3820.92 GPRESSURE: 3126 -4253.52 -45.0014 -77.3465 -46.6143 -4351.57 17.3478 -77.4937 16.5079 -3822.4 ENERGY: 3126 3210.9958 4062.8264 5589.0717 12.8133 -110947.1784 4916.6868 0.0000 0.0000 0.0000 -93154.7844 0.0000 -93154.7844 -93154.7844 0.0000 -4143.5812 -4142.4991 369451.9076 -4143.5812 -4142.4991 LINE MINIMIZER BRACKET: DX 1.18287e-05 0.000106459 DU -0.00779483 0.0554707 DUDX -7.10574 54.5212 609.271 PRESSURE: 3127 -4254.08 -46.0213 -80.3314 -46.0213 -4355.69 13.7051 -80.3314 13.7051 -3820.88 GPRESSURE: 3127 -4253.52 -45.0006 -77.3463 -46.6145 -4351.57 17.3496 -77.4947 16.5073 -3822.39 ENERGY: 3127 3210.9861 4062.8250 5589.0718 12.8132 -110947.1632 4916.6850 0.0000 0.0000 0.0000 -93154.7821 0.0000 -93154.7821 -93154.7821 0.0000 -4143.5518 -4142.4925 369451.9076 -4143.5518 -4142.4925 LINE MINIMIZER BRACKET: DX 1.18287e-06 0.000106459 DU -0.00232253 0.0554707 DUDX 48.3628 54.5212 609.271 PRESSURE: 3128 -4254.11 -46.0218 -80.3335 -46.0218 -4355.72 13.7018 -80.3335 13.7018 -3820.92 GPRESSURE: 3128 -4253.52 -45.0014 -77.3465 -46.6143 -4351.57 17.3478 -77.4938 16.508 -3822.4 ENERGY: 3128 3210.9958 4062.8264 5589.0717 12.8133 -110947.1783 4916.6868 0.0000 0.0000 0.0000 -93154.7844 0.0000 -93154.7844 -93154.7844 0.0000 -4143.5812 -4142.4990 369451.9076 -4143.5812 -4142.4990 LINE MINIMIZER REDUCING GRADIENT FROM 6594.09 TO 6.59409 PRESSURE: 3129 -4251.65 -45.6868 -78.6647 -45.6868 -4353.78 12.9645 -78.6647 12.9645 -3816.23 GPRESSURE: 3129 -4254.53 -45.1264 -77.9138 -46.0453 -4352.09 17.5621 -78.3011 16.9366 -3821.74 ENERGY: 3129 3209.0388 4058.1807 5588.9583 12.8022 -110943.5435 4917.1217 0.0000 0.0000 0.0000 -93157.4418 0.0000 -93157.4418 -93157.4418 0.0000 -4140.5507 -4142.7886 369451.9076 -4140.5507 -4142.7886 PRESSURE: 3130 -4249.94 -45.3789 -77.1181 -45.3789 -4352.54 12.2339 -77.1181 12.2339 -3812.27 GPRESSURE: 3130 -4255.56 -45.2913 -78.5585 -45.5155 -4352.55 17.7558 -79.1931 17.3527 -3821.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 3208.3335 4054.0372 5588.8580 12.8013 -110939.9011 4917.6887 0.0000 0.0000 0.0000 -93158.1824 0.0000 -93158.1824 -93158.1824 0.0000 -4138.2517 -4143.0813 369451.9076 -4138.2517 -4143.0813 PRESSURE: 3131 -4248.65 -44.6414 -74.1266 -44.6414 -4352.46 10.98 -74.1266 10.98 -3806.38 GPRESSURE: 3131 -4257.61 -45.5287 -79.8426 -44.3672 -4353.55 18.2566 -80.9517 18.3178 -3819.82 ENERGY: 3131 3210.6806 4047.2544 5588.6967 12.8296 -110932.5729 4919.2182 0.0000 0.0000 0.0000 -93153.8934 0.0000 -93153.8934 -93153.8934 0.0000 -4135.8282 -4143.6627 369451.9076 -4135.8282 -4143.6627 LINE MINIMIZER BRACKET: DX 0.000553281 0.00110656 DU -0.740658 4.28899 DUDX -3139.19 314.529 7224.97 PRESSURE: 3132 -4250.07 -45.4209 -77.2774 -45.4209 -4352.63 12.3103 -77.2774 12.3103 -3812.63 GPRESSURE: 3132 -4255.45 -45.2849 -78.4997 -45.5792 -4352.5 17.7416 -79.1099 17.3157 -3821.19 ENERGY: 3132 3208.3477 4054.4289 5588.8675 12.8009 -110940.2621 4917.6261 0.0000 0.0000 0.0000 -93158.1910 0.0000 -93158.1910 -93158.1910 0.0000 -4138.4449 -4143.0479 369451.9076 -4138.4449 -4143.0479 LINE MINIMIZER BRACKET: DX 0.000497953 5.53281e-05 DU -0.749227 0.00856869 DUDX -3139.19 -30.8331 314.529 PRESSURE: 3133 -4250.05 -45.4176 -77.2639 -45.4176 -4352.62 12.3035 -77.2639 12.3035 -3812.6 GPRESSURE: 3133 -4255.46 -45.2864 -78.508 -45.5735 -4352.51 17.7439 -79.1206 17.3201 -3821.18 ENERGY: 3133 3208.3457 4054.3895 5588.8665 12.8009 -110940.2250 4917.6323 0.0000 0.0000 0.0000 -93158.1900 0.0000 -93158.1900 -93158.1900 0.0000 -4138.4242 -4143.0502 369451.9076 -4138.4242 -4143.0502 LINE MINIMIZER BRACKET: DX 0.000497953 5.53281e-06 DU -0.749227 0.00103085 DUDX -3139.19 -30.8331 3.71291 LINE MINIMIZER REDUCING GRADIENT FROM 5165.91 TO 5.16591 PRESSURE: 3134 -4245.21 -45.7915 -79.8211 -45.7915 -4351.01 12.8066 -79.8211 12.8066 -3810.99 GPRESSURE: 3134 -4253.91 -45.8741 -80.0464 -45.8009 -4354.71 17.0575 -80.7813 16.9084 -3818.85 ENERGY: 3134 3206.4735 4048.6036 5588.7389 12.7921 -110935.2530 4918.2458 0.0000 0.0000 0.0000 -93160.3991 0.0000 -93160.3991 -93160.3991 0.0000 -4135.7369 -4142.4867 369451.9076 -4135.7369 -4142.4867 PRESSURE: 3135 -4241.05 -46.1932 -82.3244 -46.1932 -4350 13.2738 -82.3244 13.2738 -3810.02 GPRESSURE: 3135 -4252.46 -46.4862 -81.4982 -46.0497 -4356.91 16.3156 -82.356 16.438 -3816.6 ENERGY: 3135 3205.7926 4043.2475 5588.6205 12.7872 -110930.3110 4918.9609 0.0000 0.0000 0.0000 -93160.9024 0.0000 -93160.9024 -93160.9024 0.0000 -4133.6914 -4141.9916 369451.9076 -4133.6914 -4141.9916 PRESSURE: 3136 -4234.5 -46.9526 -87.4239 -46.9526 -4349.8 14.147 -87.4239 14.147 -3810.03 GPRESSURE: 3136 -4249.57 -47.6498 -84.4093 -46.4846 -4361.36 14.7021 -85.4996 15.4072 -3812.43 ENERGY: 3136 3208.0034 4033.8245 5588.4111 12.7895 -110920.4376 4920.6953 0.0000 0.0000 0.0000 -93156.7138 0.0000 -93156.7138 -93156.7138 0.0000 -4131.4436 -4141.1202 369451.9076 -4131.4436 -4141.1202 LINE MINIMIZER BRACKET: DX 0.000606498 0.001213 DU -0.503238 4.18855 DUDX -2305.18 554.338 6272.29 PRESSURE: 3137 -4241.85 -46.1017 -81.8148 -46.1017 -4350.17 13.1835 -81.8148 13.1835 -3810.18 GPRESSURE: 3137 -4252.76 -46.3541 -81.2023 -45.9889 -4356.48 16.4683 -82.0343 16.5381 -3817.06 ENERGY: 3137 3205.8336 4044.2857 5588.6435 12.7879 -110931.3139 4918.8096 0.0000 0.0000 0.0000 -93160.9537 0.0000 -93160.9537 -93160.9537 0.0000 -4134.0659 -4142.1011 369451.9076 -4134.0659 -4142.1011 LINE MINIMIZER BRACKET: DX 0.000485044 0.000121454 DU -0.554573 0.0513343 DUDX -2305.18 -18.2487 554.338 PRESSURE: 3138 -4241.77 -46.1123 -81.8724 -46.1123 -4350.16 13.1907 -81.8724 13.1907 -3810.17 GPRESSURE: 3138 -4252.73 -46.3689 -81.2384 -45.9966 -4356.54 16.4513 -82.0734 16.5265 -3817.02 ENERGY: 3138 3205.8274 4044.1811 5588.6411 12.7878 -110931.2191 4918.8245 0.0000 0.0000 0.0000 -93160.9573 0.0000 -93160.9573 -93160.9573 0.0000 -4134.0331 -4142.0955 369451.9076 -4134.0331 -4142.0955 LINE MINIMIZER BRACKET: DX 1.21454e-05 0.000109309 DU -0.00354381 0.0548781 DUDX -18.2487 39.0283 554.338 PRESSURE: 3139 -4241.77 -46.1138 -81.8636 -46.1138 -4350.16 13.1896 -81.8636 13.1896 -3810.17 GPRESSURE: 3139 -4252.73 -46.37 -81.2317 -45.9983 -4356.53 16.4525 -82.0665 16.5273 -3817.02 ENERGY: 3139 3205.8280 4044.1915 5588.6414 12.7878 -110931.2251 4918.8230 0.0000 0.0000 0.0000 -93160.9534 0.0000 -93160.9534 -93160.9534 0.0000 -4134.0328 -4142.0925 369451.9076 -4134.0328 -4142.0925 LINE MINIMIZER BRACKET: DX 1.21454e-06 0.000109309 DU -0.00382372 0.0548781 DUDX 33.3002 39.0283 554.338 PRESSURE: 3140 -4241.77 -46.1123 -81.8724 -46.1123 -4350.16 13.1907 -81.8724 13.1907 -3810.17 GPRESSURE: 3140 -4252.73 -46.3689 -81.2384 -45.9966 -4356.54 16.4513 -82.0734 16.5265 -3817.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 3205.8274 4044.1811 5588.6411 12.7878 -110931.2191 4918.8245 0.0000 0.0000 0.0000 -93160.9572 0.0000 -93160.9572 -93160.9572 0.0000 -4134.0331 -4142.0955 369451.9076 -4134.0331 -4142.0955 LINE MINIMIZER REDUCING GRADIENT FROM 4047.64 TO 4.04764 PRESSURE: 3141 -4254.67 -45.2601 -83.7064 -45.2601 -4360.2 12.3638 -83.7064 12.3638 -3825.99 GPRESSURE: 3141 -4252.6 -45.7905 -82.2043 -44.9781 -4355.34 14.8516 -83.1637 15.0473 -3817.89 ENERGY: 3141 3210.0211 4041.3319 5588.5618 12.8113 -110934.9838 4919.4720 0.0000 0.0000 0.0000 -93162.7856 0.0000 -93162.7856 -93162.7856 0.0000 -4146.9553 -4141.9462 369451.9076 -4146.9553 -4141.9462 PRESSURE: 3142 -4267.91 -44.3126 -85.5128 -44.3126 -4370.62 11.5743 -85.5128 11.5743 -3842.26 GPRESSURE: 3142 -4252.41 -45.1165 -83.1266 -43.865 -4354.11 13.2778 -84.2066 13.5965 -3818.81 ENERGY: 3142 3215.2856 4038.8160 5588.4947 12.8476 -110938.6776 4920.1924 0.0000 0.0000 0.0000 -93163.0414 0.0000 -93163.0414 -93163.0414 0.0000 -4160.2640 -4141.7788 369451.9076 -4160.2640 -4141.7788 PRESSURE: 3143 -4295.82 -42.5038 -89.1821 -42.5038 -4393.07 10.095 -89.1821 10.095 -3876.45 GPRESSURE: 3143 -4252.25 -43.8412 -84.9714 -41.7154 -4352.01 10.2068 -86.2962 10.7744 -3821.15 ENERGY: 3143 3229.0297 4034.7836 5588.3971 12.9586 -110946.2432 4921.8519 0.0000 0.0000 0.0000 -93159.2224 0.0000 -93159.2224 -93159.2224 0.0000 -4188.4497 -4141.8023 369451.9076 -4188.4497 -4141.8023 LINE MINIMIZER BRACKET: DX 0.000636965 0.00127393 DU -0.255797 3.819 DUDX -1701.89 645.103 5344.57 PRESSURE: 3144 -4263.75 -44.6031 -84.9598 -44.6031 -4367.34 11.8061 -84.9598 11.8061 -3837.18 GPRESSURE: 3144 -4252.42 -45.323 -82.8468 -44.2052 -4354.47 13.7518 -83.8896 14.0341 -3818.5 ENERGY: 3144 3213.5491 4039.5558 5588.5141 12.8350 -110937.5150 4919.9627 0.0000 0.0000 0.0000 -93163.0984 0.0000 -93163.0984 -93163.0984 0.0000 -4156.0883 -4141.7991 369451.9076 -4156.0883 -4141.7991 LINE MINIMIZER BRACKET: DX 0.000440676 0.000196289 DU -0.312792 0.0569949 DUDX -1701.89 -78.2819 645.103 PRESSURE: 3145 -4264.18 -44.5698 -85.0198 -44.5698 -4367.69 11.7817 -85.0198 11.7817 -3837.72 GPRESSURE: 3145 -4252.41 -45.2988 -82.8783 -44.1667 -4354.44 13.7019 -83.9239 13.9878 -3818.54 ENERGY: 3145 3213.7286 4039.4757 5588.5120 12.8363 -110937.6393 4919.9867 0.0000 0.0000 0.0000 -93163.0999 0.0000 -93163.0999 -93163.0999 0.0000 -4156.5304 -4141.7974 369451.9076 -4156.5304 -4141.7974 LINE MINIMIZER BRACKET: DX 2.08411e-05 0.000175448 DU -0.00152208 0.0585169 DUDX -78.2819 -1.49504 645.103 LINE MINIMIZER REDUCING GRADIENT FROM 4594.33 TO 4.59433 PRESSURE: 3146 -4272.79 -44.9452 -82.4397 -44.9452 -4376.21 13.6845 -82.4397 13.6845 -3843.63 GPRESSURE: 3146 -4250.74 -45.1931 -81.1279 -43.8908 -4353.81 15.4571 -81.4289 15.574 -3816.66 ENERGY: 3146 3217.7841 4038.0814 5588.4581 12.8291 -110942.7010 4920.5296 0.0000 0.0000 0.0000 -93165.0186 0.0000 -93165.0186 -93165.0186 0.0000 -4164.2104 -4140.4024 369451.9076 -4164.2104 -4140.4024 PRESSURE: 3147 -4281.8 -45.3316 -79.9164 -45.3316 -4385.27 15.6399 -79.9164 15.6399 -3849.97 GPRESSURE: 3147 -4249.05 -45.1088 -79.4106 -43.6389 -4353.29 17.2551 -78.9694 17.2058 -3814.81 ENERGY: 3147 3222.7114 4037.0569 5588.4189 12.8362 -110947.7665 4921.1471 0.0000 0.0000 0.0000 -93165.5960 0.0000 -93165.5960 -93165.5960 0.0000 -4172.3468 -4139.0522 369451.9076 -4172.3468 -4139.0522 PRESSURE: 3148 -4301.21 -46.0221 -74.894 -46.0221 -4404.82 19.4401 -74.894 19.4401 -3863.95 GPRESSURE: 3148 -4245.86 -44.8754 -75.9365 -43.0747 -4352.37 20.7084 -74.0061 20.3259 -3811.24 ENERGY: 3148 3235.1841 4036.1171 5588.3846 12.8934 -110957.9123 4922.6062 0.0000 0.0000 0.0000 -93162.7268 0.0000 -93162.7268 -93162.7268 0.0000 -4189.9928 -4136.4881 369451.9076 -4189.9928 -4136.4881 LINE MINIMIZER BRACKET: DX 0.000565548 0.0011311 DU -0.577381 2.86917 DUDX -2228.74 138.067 4877 PRESSURE: 3149 -4280.86 -45.2834 -80.1629 -45.2834 -4384.34 15.4408 -80.1629 15.4408 -3849.3 GPRESSURE: 3149 -4249.2 -45.1074 -79.5774 -43.6541 -4353.34 17.0731 -79.2101 17.0398 -3814.98 ENERGY: 3149 3222.1794 4037.1427 5588.4222 12.8349 -110947.2499 4921.0820 0.0000 0.0000 0.0000 -93165.5888 0.0000 -93165.5888 -93165.5888 0.0000 -4171.5023 -4139.1752 369451.9076 -4171.5023 -4139.1752 LINE MINIMIZER BRACKET: DX 5.65548e-05 0.0011311 DU -0.00720674 2.86917 DUDX -98.7192 138.067 4877 PRESSURE: 3150 -4281.56 -45.3179 -79.9785 -45.3179 -4385.04 15.5858 -79.9785 15.5858 -3849.8 GPRESSURE: 3150 -4249.09 -45.1077 -79.4515 -43.6422 -4353.31 17.2054 -79.0299 17.1607 -3814.86 TIMING: 3150 CPU: 35.4864, 0.0109227/step Wall: 35.4864, 0.0109227/step, 0.00257897 hours remaining, 3827.906250 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: 3150 3222.5723 4037.0789 5588.4197 12.8359 -110947.6373 4921.1301 0.0000 0.0000 0.0000 -93165.6005 0.0000 -93165.6005 -93165.6005 0.0000 -4172.1322 -4139.0896 369451.9076 -4172.1322 -4139.0896 LINE MINIMIZER BRACKET: DX 4.18496e-05 1.47052e-05 DU -0.0117422 0.00453544 DUDX -98.7192 76.4891 138.067 PRESSURE: 3151 -4281.48 -45.3117 -79.9998 -45.3117 -4384.97 15.5711 -79.9998 15.5711 -3849.75 GPRESSURE: 3151 -4249.1 -45.1051 -79.4668 -43.641 -4353.32 17.192 -79.0509 17.1484 -3814.87 ENERGY: 3151 3222.5300 4037.0856 5588.4200 12.8357 -110947.5960 4921.1249 0.0000 0.0000 0.0000 -93165.5998 0.0000 -93165.5998 -93165.5998 0.0000 -4172.0647 -4139.0989 369451.9076 -4172.0647 -4139.0989 LINE MINIMIZER BRACKET: DX 4.48238e-06 1.47052e-05 DU -0.000739085 0.00453544 DUDX 57.7365 76.4891 138.067 PRESSURE: 3152 -4281.56 -45.3179 -79.9785 -45.3179 -4385.04 15.5858 -79.9785 15.5858 -3849.8 GPRESSURE: 3152 -4249.09 -45.1077 -79.4515 -43.6422 -4353.31 17.2054 -79.0299 17.1607 -3814.86 ENERGY: 3152 3222.5723 4037.0789 5588.4197 12.8359 -110947.6373 4921.1301 0.0000 0.0000 0.0000 -93165.6005 0.0000 -93165.6005 -93165.6005 0.0000 -4172.1322 -4139.0896 369451.9076 -4172.1322 -4139.0896 LINE MINIMIZER REDUCING GRADIENT FROM 4556.17 TO 4.55617 PRESSURE: 3153 -4267.82 -45.4375 -80.1621 -45.4375 -4373.68 18.3941 -80.1621 18.3941 -3841.26 GPRESSURE: 3153 -4244.54 -43.9338 -79.8515 -42.3089 -4350.52 19.5227 -78.4608 19.6637 -3815.82 ENERGY: 3153 3219.1012 4036.7239 5588.4062 12.8574 -110946.1632 4921.6457 0.0000 0.0000 0.0000 -93167.4290 0.0000 -93167.4290 -93167.4290 0.0000 -4160.9217 -4136.9584 369451.9076 -4160.9217 -4136.9584 PRESSURE: 3154 -4254.45 -45.541 -80.2496 -45.541 -4362.73 21.2198 -80.2496 21.2198 -3833.24 GPRESSURE: 3154 -4239.95 -42.7464 -80.1346 -40.968 -4347.72 21.838 -77.7721 22.1702 -3816.89 ENERGY: 3154 3216.5250 4036.7265 5588.4019 12.8823 -110944.6782 4922.2353 0.0000 0.0000 0.0000 -93167.9073 0.0000 -93167.9073 -93167.9073 0.0000 -4150.1419 -4134.8529 369451.9076 -4150.1419 -4134.8529 PRESSURE: 3155 -4229.07 -45.7764 -80.5444 -45.7764 -4342.12 26.8808 -80.5444 26.8808 -3818.57 GPRESSURE: 3155 -4230.94 -40.419 -80.7522 -38.337 -4342.13 26.4152 -76.4357 27.1509 -3819.21 ENERGY: 3155 3214.0559 4037.8067 5588.4212 12.9425 -110941.7197 4923.6372 0.0000 0.0000 0.0000 -93164.8563 0.0000 -93164.8563 -93164.8563 0.0000 -4129.9211 -4130.7612 369451.9076 -4129.9211 -4130.7612 LINE MINIMIZER BRACKET: DX 0.000548495 0.00109699 DU -0.478322 3.05094 DUDX -2123.93 308.694 5177.35 PRESSURE: 3156 -4256.16 -45.5169 -80.2528 -45.5169 -4364.13 20.8616 -80.2528 20.8616 -3834.25 GPRESSURE: 3156 -4240.53 -42.8899 -80.1127 -41.1333 -4348.07 21.5475 -77.8786 21.8539 -3816.74 ENERGY: 3156 3216.8109 4036.7058 5588.4019 12.8788 -110944.8608 4922.1540 0.0000 0.0000 0.0000 -93167.9093 0.0000 -93167.9093 -93167.9093 0.0000 -4151.5139 -4135.1143 369451.9076 -4151.5139 -4135.1143 LINE MINIMIZER BRACKET: DX 0.000476797 7.16986e-05 DU -0.480345 0.00202328 DUDX -2123.93 -9.31033 308.694 PRESSURE: 3157 -4255.94 -45.5185 -80.2536 -45.5185 -4363.95 20.9073 -80.2536 20.9073 -3834.13 GPRESSURE: 3157 -4240.45 -42.8708 -80.1167 -41.1114 -4348.03 21.5848 -77.8665 21.8943 -3816.76 ENERGY: 3157 3216.7746 4036.7080 5588.4019 12.8793 -110944.8353 4922.1640 0.0000 0.0000 0.0000 -93167.9075 0.0000 -93167.9075 -93167.9075 0.0000 -4151.3403 -4135.0789 369451.9076 -4151.3403 -4135.0789 LINE MINIMIZER BRACKET: DX 0.000476797 8.89351e-06 DU -0.480345 0.00185145 DUDX -2123.93 -9.31033 30.1453 PRESSURE: 3158 -4256.14 -45.5171 -80.253 -45.5171 -4364.11 20.8662 -80.253 20.8662 -3834.24 GPRESSURE: 3158 -4240.52 -42.888 -80.1132 -41.1312 -4348.07 21.5512 -77.8775 21.858 -3816.74 ENERGY: 3158 3216.8073 4036.7060 5588.4019 12.8789 -110944.8584 4922.1550 0.0000 0.0000 0.0000 -93167.9093 0.0000 -93167.9093 -93167.9093 0.0000 -4151.4967 -4135.1110 369451.9076 -4151.4967 -4135.1110 LINE MINIMIZER BRACKET: DX 0.000476797 8.89351e-07 DU -0.480345 2.62329e-05 DUDX -2123.93 -9.31033 -5.36561 PRESSURE: 3159 -4256.16 -45.5169 -80.2528 -45.5169 -4364.13 20.8616 -80.2528 20.8616 -3834.25 GPRESSURE: 3159 -4240.53 -42.8899 -80.1127 -41.1333 -4348.07 21.5475 -77.8786 21.8539 -3816.74 ENERGY: 3159 3216.8109 4036.7058 5588.4019 12.8788 -110944.8608 4922.1540 0.0000 0.0000 0.0000 -93167.9093 0.0000 -93167.9093 -93167.9093 0.0000 -4151.5139 -4135.1143 369451.9076 -4151.5139 -4135.1143 LINE MINIMIZER REDUCING GRADIENT FROM 3681.82 TO 3.68182 PRESSURE: 3160 -4241.81 -44.8329 -79.9134 -44.8329 -4349.97 21.7747 -79.9134 21.7747 -3819.12 GPRESSURE: 3160 -4240.85 -43.2453 -80.7834 -41.3885 -4348.13 21.637 -78.8359 22.691 -3814.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 3211.3959 4038.3835 5588.3768 12.8703 -110943.1077 4922.4714 0.0000 0.0000 0.0000 -93169.6097 0.0000 -93169.6097 -93169.6097 0.0000 -4136.9684 -4134.6104 369451.9076 -4136.9684 -4134.6104 PRESSURE: 3161 -4227.84 -44.1669 -79.5952 -44.1669 -4336.13 22.6895 -79.5952 22.6895 -3804.28 GPRESSURE: 3161 -4241.23 -43.6301 -81.4602 -41.6722 -4348.18 21.7128 -79.7965 23.5225 -3812.97 ENERGY: 3161 3206.6087 4040.3086 5588.3593 12.8687 -110941.3551 4922.8453 0.0000 0.0000 0.0000 -93170.3646 0.0000 -93170.3646 -93170.3646 0.0000 -4122.7511 -4134.1268 369451.9076 -4122.7511 -4134.1268 PRESSURE: 3162 -4200.89 -42.7584 -79.0176 -42.7584 -4309.48 24.4684 -79.0176 24.4684 -3775.66 GPRESSURE: 3162 -4242.05 -44.3408 -82.8395 -42.1886 -4348.37 21.7863 -81.7368 25.1137 -3809.32 ENERGY: 3162 3198.9186 4044.8999 5588.3465 12.8860 -110937.8951 4923.7628 0.0000 0.0000 0.0000 -93169.0814 0.0000 -93169.0814 -93169.0814 0.0000 -4095.3457 -4133.2467 369451.9076 -4095.3457 -4133.2467 LINE MINIMIZER BRACKET: DX 0.000590084 0.00118017 DU -0.754888 1.28327 DUDX -2082.67 -483.561 2714.19 PRESSURE: 3163 -4223.62 -43.9645 -79.5177 -43.9645 -4331.93 22.9594 -79.5177 22.9594 -3799.76 GPRESSURE: 3163 -4241.36 -43.7522 -81.6854 -41.7635 -4348.2 21.7239 -80.1098 23.7643 -3812.38 ENERGY: 3163 3205.2616 4040.9509 5588.3554 12.8696 -110940.8126 4922.9717 0.0000 0.0000 0.0000 -93170.4035 0.0000 -93170.4035 -93170.4035 0.0000 -4118.4374 -4133.9780 369451.9076 -4118.4374 -4133.9780 LINE MINIMIZER BRACKET: DX 0.000181639 0.000998529 DU -0.0388628 1.32214 DUDX -483.561 8.60677 2714.19 PRESSURE: 3164 -4224.05 -43.9951 -79.5304 -43.9951 -4332.35 22.9368 -79.5304 22.9368 -3800.21 GPRESSURE: 3164 -4241.36 -43.7509 -81.668 -41.7647 -4348.2 21.7266 -80.0834 23.7443 -3812.43 ENERGY: 3164 3205.3936 4040.8856 5588.3557 12.8694 -110940.8678 4922.9588 0.0000 0.0000 0.0000 -93170.4046 0.0000 -93170.4046 -93170.4046 0.0000 -4118.8684 -4133.9942 369451.9076 -4118.8684 -4133.9942 LINE MINIMIZER BRACKET: DX 0.000163475 1.81639e-05 DU -0.0399636 0.00110086 DUDX -483.561 -40.6194 8.60677 PRESSURE: 3165 -4223.96 -43.9893 -79.5255 -43.9893 -4332.27 22.9415 -79.5255 22.9415 -3800.12 GPRESSURE: 3165 -4241.36 -43.7514 -81.669 -41.7648 -4348.2 21.7265 -80.0864 23.7486 -3812.42 ENERGY: 3165 3205.3671 4040.8987 5588.3556 12.8695 -110940.8600 4922.9614 0.0000 0.0000 0.0000 -93170.4077 0.0000 -93170.4077 -93170.4077 0.0000 -4118.7853 -4133.9941 369451.9076 -4118.7853 -4133.9941 LINE MINIMIZER BRACKET: DX 3.64434e-06 1.45196e-05 DU -0.0031005 0.00420136 DUDX -40.6194 -30.7444 8.60677 PRESSURE: 3166 -4223.93 -43.985 -79.5244 -43.985 -4332.23 22.9436 -79.5244 22.9436 -3800.09 GPRESSURE: 3166 -4241.36 -43.7496 -81.6702 -41.763 -4348.2 21.7266 -80.0884 23.7504 -3812.42 ENERGY: 3166 3205.3565 4040.9039 5588.3556 12.8695 -110940.8545 4922.9625 0.0000 0.0000 0.0000 -93170.4066 0.0000 -93170.4066 -93170.4066 0.0000 -4118.7497 -4133.9918 369451.9076 -4118.7497 -4133.9918 LINE MINIMIZER BRACKET: DX 3.64434e-06 1.45196e-06 DU -0.0031005 0.00113235 DUDX -40.6194 -30.7444 -26.8051 PRESSURE: 3167 -4223.96 -43.9893 -79.5255 -43.9893 -4332.27 22.9415 -79.5255 22.9415 -3800.12 GPRESSURE: 3167 -4241.36 -43.7514 -81.6689 -41.7648 -4348.2 21.7265 -80.0864 23.7485 -3812.42 ENERGY: 3167 3205.3671 4040.8987 5588.3556 12.8695 -110940.8600 4922.9614 0.0000 0.0000 0.0000 -93170.4077 0.0000 -93170.4077 -93170.4077 0.0000 -4118.7853 -4133.9941 369451.9076 -4118.7853 -4133.9941 LINE MINIMIZER REDUCING GRADIENT FROM 4628.93 TO 4.62893 PRESSURE: 3168 -4223.78 -43.1321 -79.6136 -43.1321 -4334.27 21.7226 -79.6136 21.7226 -3800.42 GPRESSURE: 3168 -4239.93 -43.6451 -81.6769 -41.8233 -4348.2 20.1316 -81.0759 22.789 -3813.13 ENERGY: 3168 3205.6321 4045.0830 5588.3007 12.8312 -110947.6687 4923.5755 0.0000 0.0000 0.0000 -93172.2462 0.0000 -93172.2462 -93172.2462 0.0000 -4119.4891 -4133.7524 369451.9076 -4119.4891 -4133.7524 PRESSURE: 3169 -4223.88 -42.2889 -79.6671 -42.2889 -4336.62 20.5022 -79.6671 20.5022 -3801.09 GPRESSURE: 3169 -4238.43 -43.5612 -81.6283 -41.9035 -4348.18 18.514 -82.0139 21.8114 -3813.87 ENERGY: 3169 3206.5644 4049.5721 5588.2553 12.8052 -110954.4351 4924.2525 0.0000 0.0000 0.0000 -93172.9857 0.0000 -93172.9857 -93172.9857 0.0000 -4120.5310 -4133.4932 369451.9076 -4120.5310 -4133.4932 PRESSURE: 3170 -4225.21 -40.6021 -79.7814 -40.6021 -4342.47 18.0777 -79.7814 18.0777 -3803.59 GPRESSURE: 3170 -4235.48 -43.396 -81.492 -42.0742 -4348.17 15.2397 -83.8504 19.8127 -3815.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 3210.4332 4059.4651 5588.1929 12.7897 -110967.9596 4925.7957 0.0000 0.0000 0.0000 -93171.2830 0.0000 -93171.2830 -93171.2830 0.0000 -4123.7529 -4133.0372 369451.9076 -4123.7529 -4133.0372 LINE MINIMIZER BRACKET: DX 0.000502845 0.00100569 DU -0.739547 1.70274 DUDX -2531.78 -432.849 3771.03 PRESSURE: 3171 -4223.99 -42.1087 -79.6809 -42.1087 -4337.13 20.2478 -79.6809 20.2478 -3801.27 GPRESSURE: 3171 -4238.16 -43.5361 -81.6186 -41.911 -4348.16 18.1764 -82.2061 21.602 -3814.02 ENERGY: 3171 3206.8361 4050.5235 5588.2472 12.8014 -110955.8186 4924.3980 0.0000 0.0000 0.0000 -93173.0126 0.0000 -93173.0126 -93173.0126 0.0000 -4120.7961 -4133.4492 369451.9076 -4120.7961 -4133.4492 LINE MINIMIZER BRACKET: DX 0.000102381 0.00090331 DU -0.0268755 1.72962 DUDX -432.849 -5.28673 3771.03 PRESSURE: 3172 -4224.04 -41.958 -79.6878 -41.958 -4337.65 20.0305 -79.6878 20.0305 -3801.44 GPRESSURE: 3172 -4237.88 -43.5216 -81.6066 -41.9274 -4348.2 17.8842 -82.3698 21.4268 -3814.16 ENERGY: 3172 3207.0987 4051.3733 5588.2404 12.7984 -110957.0405 4924.5286 0.0000 0.0000 0.0000 -93173.0011 0.0000 -93173.0011 -93173.0011 0.0000 -4121.0444 -4133.4127 369451.9076 -4121.0444 -4133.4127 LINE MINIMIZER BRACKET: DX 0.000102381 9.0331e-05 DU -0.0268755 0.0114898 DUDX -432.849 -5.28673 372.022 PRESSURE: 3173 -4223.99 -42.0951 -79.6801 -42.0951 -4337.18 20.2298 -79.6801 20.2298 -3801.29 GPRESSURE: 3173 -4238.13 -43.5362 -81.616 -41.9144 -4348.17 18.151 -82.2213 21.5884 -3814.04 ENERGY: 3173 3206.8614 4050.6080 5588.2465 12.8010 -110955.9404 4924.4110 0.0000 0.0000 0.0000 -93173.0125 0.0000 -93173.0125 -93173.0125 0.0000 -4120.8199 -4133.4449 369451.9076 -4120.8199 -4133.4449 LINE MINIMIZER BRACKET: DX 0.000102381 9.0331e-06 DU -0.0268755 6.79275e-05 DUDX -432.849 -5.28673 32.4521 PRESSURE: 3174 -4223.98 -42.1058 -79.6792 -42.1058 -4337.14 20.2434 -79.6792 20.2434 -3801.27 GPRESSURE: 3174 -4238.15 -43.536 -81.6166 -41.9116 -4348.16 18.1704 -82.2078 21.5985 -3814.02 ENERGY: 3174 3206.8413 4050.5409 5588.2470 12.8013 -110955.8415 4924.4007 0.0000 0.0000 0.0000 -93173.0103 0.0000 -93173.0103 -93173.0103 0.0000 -4120.7986 -4133.4460 369451.9076 -4120.7986 -4133.4460 LINE MINIMIZER BRACKET: DX 0.000102381 1.86449e-06 DU -0.0268755 0.00228374 DUDX -432.849 -5.28673 2.49729 LINE MINIMIZER REDUCING GRADIENT FROM 4059.45 TO 4.05945 PRESSURE: 3175 -4235.95 -41.1649 -81.2205 -41.1649 -4346.73 20.898 -81.2205 20.898 -3818.27 GPRESSURE: 3175 -4241.25 -43.336 -81.9819 -42.1616 -4350.24 17.8359 -83.1867 21.6299 -3823 ENERGY: 3175 3209.5412 4054.2826 5588.2022 12.7946 -110964.7805 4925.3712 0.0000 0.0000 0.0000 -93174.5887 0.0000 -93174.5887 -93174.5887 0.0000 -4133.6491 -4138.1647 369451.9076 -4133.6491 -4138.1647 PRESSURE: 3176 -4248.27 -40.1876 -82.7927 -40.1876 -4356.62 21.5467 -82.7927 21.5467 -3835.59 GPRESSURE: 3176 -4244.38 -43.1208 -82.3567 -42.3949 -4352.31 17.4746 -84.1748 21.6319 -3832 ENERGY: 3176 3213.0001 4058.2945 5588.1661 12.7934 -110973.6975 4926.3953 0.0000 0.0000 0.0000 -93175.0482 0.0000 -93175.0482 -93175.0482 0.0000 -4146.8275 -4142.8969 369451.9076 -4146.8275 -4142.8969 PRESSURE: 3177 -4274.11 -38.1571 -85.9602 -38.1571 -4377.52 22.8304 -85.9602 22.8304 -3871.26 GPRESSURE: 3177 -4250.92 -42.6596 -83.0884 -42.8364 -4356.58 16.6749 -86.1271 21.5661 -3850.13 ENERGY: 3177 3222.1980 4067.1283 5588.1201 12.8077 -110991.5873 4928.6048 0.0000 0.0000 0.0000 -93172.7283 0.0000 -93172.7283 -93172.7283 0.0000 -4174.2952 -4152.5401 369451.9076 -4174.2952 -4152.5401 LINE MINIMIZER BRACKET: DX 0.000524766 0.00104953 DU -0.459422 2.31985 DUDX -1974.05 112.858 4292.1 PRESSURE: 3178 -4247.01 -40.2869 -82.6385 -40.2869 -4355.6 21.4677 -82.6385 21.4677 -3833.82 GPRESSURE: 3178 -4244.06 -43.1438 -82.3224 -42.3722 -4352.08 17.4977 -84.0796 21.6183 -3831.08 ENERGY: 3178 3212.6201 4057.8812 5588.1693 12.7933 -110972.7930 4926.2904 0.0000 0.0000 0.0000 -93175.0388 0.0000 -93175.0388 -93175.0388 0.0000 -4145.4804 -4142.4084 369451.9076 -4145.4804 -4142.4084 LINE MINIMIZER BRACKET: DX 5.24766e-05 0.00104953 DU -0.00939974 2.31985 DUDX -95.9309 112.858 4292.1 PRESSURE: 3179 -4248.03 -40.2055 -82.7642 -40.2055 -4356.43 21.5261 -82.7642 21.5261 -3835.26 GPRESSURE: 3179 -4244.32 -43.1241 -82.3515 -42.3889 -4352.26 17.474 -84.1577 21.6238 -3831.83 ENERGY: 3179 3212.9261 4058.2144 5588.1667 12.7934 -110973.5261 4926.3750 0.0000 0.0000 0.0000 -93175.0506 0.0000 -93175.0506 -93175.0506 0.0000 -4146.5704 -4142.8060 369451.9076 -4146.5704 -4142.8060 LINE MINIMIZER BRACKET: DX 4.23348e-05 1.01418e-05 DU -0.0118727 0.00247298 DUDX -95.9309 72.4969 112.858 PRESSURE: 3180 -4247.92 -40.2126 -82.7531 -40.2126 -4356.34 21.5127 -82.7531 21.5127 -3835.1 GPRESSURE: 3180 -4244.3 -43.1249 -82.3504 -42.3858 -4352.24 17.4691 -84.1516 21.616 -3831.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 3212.8944 4058.1801 5588.1669 12.7933 -110973.4468 4926.3663 0.0000 0.0000 0.0000 -93175.0457 0.0000 -93175.0457 -93175.0457 0.0000 -4146.4542 -4142.7609 369451.9076 -4146.4542 -4142.7609 LINE MINIMIZER BRACKET: DX 4.3479e-06 1.01418e-05 DU -0.00490843 0.00247298 DUDX 55.1939 72.4969 112.858 PRESSURE: 3181 -4248.03 -40.2055 -82.7642 -40.2055 -4356.43 21.5261 -82.7642 21.5261 -3835.26 GPRESSURE: 3181 -4244.32 -43.1241 -82.3515 -42.3889 -4352.26 17.474 -84.1577 21.6238 -3831.83 ENERGY: 3181 3212.9261 4058.2144 5588.1667 12.7934 -110973.5261 4926.3750 0.0000 0.0000 0.0000 -93175.0506 0.0000 -93175.0506 -93175.0506 0.0000 -4146.5704 -4142.8060 369451.9076 -4146.5704 -4142.8060 LINE MINIMIZER REDUCING GRADIENT FROM 4067.94 TO 4.06794 PRESSURE: 3182 -4246.04 -40.3081 -82.6994 -40.3081 -4354.32 18.035 -82.6994 18.035 -3828.8 GPRESSURE: 3182 -4244.58 -42.3703 -81.6179 -42.7336 -4353.26 14.8772 -83.8175 19.4005 -3828.66 ENERGY: 3182 3211.3114 4058.7980 5588.1058 12.7734 -110974.5656 4926.8783 0.0000 0.0000 0.0000 -93176.6987 0.0000 -93176.6987 -93176.6987 0.0000 -4143.0549 -4142.1663 369451.9076 -4143.0549 -4142.1663 PRESSURE: 3183 -4244.32 -40.3766 -82.6099 -40.3766 -4352.47 14.5172 -82.6099 14.5172 -3822.67 GPRESSURE: 3183 -4244.82 -41.5989 -80.8478 -43.0558 -4354.21 12.2324 -83.4457 17.1265 -3825.53 ENERGY: 3183 3210.2538 4059.5868 5588.0516 12.7572 -110975.5720 4927.4256 0.0000 0.0000 0.0000 -93177.4970 0.0000 -93177.4970 -93177.4970 0.0000 -4139.8208 -4141.5176 369451.9076 -4139.8208 -4141.5176 PRESSURE: 3184 -4241.94 -40.5705 -82.4749 -40.5705 -4349.9 7.58985 -82.4749 7.58985 -3811.33 GPRESSURE: 3184 -4245.45 -40.1487 -79.3232 -43.8042 -4356.33 6.98016 -82.7155 12.6261 -3819.35 ENERGY: 3184 3209.8113 4061.7795 5587.9628 12.7356 -110977.6706 4928.6537 0.0000 0.0000 0.0000 -93176.7277 0.0000 -93176.7277 -93176.7277 0.0000 -4134.3899 -4140.3807 369451.9076 -4134.3899 -4140.3807 LINE MINIMIZER BRACKET: DX 0.000500702 0.0010014 DU -0.798281 0.76929 DUDX -2445.64 -822.665 2426.48 PRESSURE: 3185 -4243.58 -40.4093 -82.5769 -40.4093 -4351.68 12.7536 -82.5769 12.7536 -3819.63 GPRESSURE: 3185 -4244.97 -41.2027 -80.4593 -43.2255 -4354.74 10.9112 -83.2645 15.9984 -3823.93 ENERGY: 3185 3209.9256 4060.0751 5588.0261 12.7502 -110976.1174 4927.7261 0.0000 0.0000 0.0000 -93177.6143 0.0000 -93177.6143 -93177.6143 0.0000 -4138.2986 -4141.2166 369451.9076 -4138.2986 -4141.2166 LINE MINIMIZER BRACKET: DX 0.00025892 0.000742484 DU -0.117323 0.886613 DUDX -822.665 16.8797 2426.48 PRESSURE: 3186 -4243.65 -40.3894 -82.5789 -40.3894 -4351.75 12.9312 -82.5789 12.9312 -3819.93 GPRESSURE: 3186 -4244.96 -41.2257 -80.4973 -43.1919 -4354.68 11.0451 -83.2817 16.1123 -3824.09 ENERGY: 3186 3209.9517 4060.0238 5588.0286 12.7508 -110976.0607 4927.6955 0.0000 0.0000 0.0000 -93177.6102 0.0000 -93177.6102 -93177.6102 0.0000 -4138.4447 -4141.2442 369451.9076 -4138.4447 -4141.2442 LINE MINIMIZER BRACKET: DX 2.5892e-05 0.000742484 DU -0.00404696 0.886613 DUDX -67.0949 16.8797 2426.48 PRESSURE: 3187 -4243.59 -40.409 -82.5792 -40.409 -4351.68 12.7731 -82.5792 12.7731 -3819.66 GPRESSURE: 3187 -4244.97 -41.2065 -80.4651 -43.2241 -4354.74 10.9263 -83.2682 16.0116 -3823.95 ENERGY: 3187 3209.9282 4060.0699 5588.0264 12.7503 -110976.1110 4927.7230 0.0000 0.0000 0.0000 -93177.6133 0.0000 -93177.6133 -93177.6133 0.0000 -4138.3124 -4141.2187 369451.9076 -4138.3124 -4141.2187 LINE MINIMIZER BRACKET: DX 2.5892e-06 0.000742484 DU -0.000982574 0.886613 DUDX 8.48374 16.8797 2426.48 PRESSURE: 3188 -4243.58 -40.4093 -82.5769 -40.4093 -4351.68 12.7536 -82.5769 12.7536 -3819.63 GPRESSURE: 3188 -4244.97 -41.2027 -80.4593 -43.2255 -4354.74 10.9112 -83.2645 15.9985 -3823.93 ENERGY: 3188 3209.9256 4060.0751 5588.0261 12.7502 -110976.1174 4927.7261 0.0000 0.0000 0.0000 -93177.6143 0.0000 -93177.6143 -93177.6143 0.0000 -4138.2986 -4141.2166 369451.9076 -4138.2986 -4141.2166 LINE MINIMIZER REDUCING GRADIENT FROM 4865.45 TO 4.86545 PRESSURE: 3189 -4234.49 -41.2559 -82.9617 -41.2559 -4343.15 13.1074 -82.9617 13.1074 -3813.97 GPRESSURE: 3189 -4243.7 -41.4925 -80.608 -43.9837 -4353.76 11.4586 -83.7788 16.3886 -3825.57 ENERGY: 3189 3206.4245 4057.9872 5587.9792 12.7682 -110972.6863 4928.1834 0.0000 0.0000 0.0000 -93179.3438 0.0000 -93179.3438 -93179.3438 0.0000 -4130.5365 -4141.0108 369451.9076 -4130.5365 -4141.0108 PRESSURE: 3190 -4225.87 -42.1383 -83.3912 -42.1383 -4335.09 13.5005 -83.3912 13.5005 -3808.64 GPRESSURE: 3190 -4242.57 -41.8321 -80.789 -44.7862 -4352.9 12.0166 -84.3253 16.7895 -3827.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 3203.5126 4056.1034 5587.9424 12.7918 -110969.3212 4928.6879 0.0000 0.0000 0.0000 -93180.2832 0.0000 -93180.2832 -93180.2832 0.0000 -4123.2001 -4140.8986 369451.9076 -4123.2001 -4140.8986 PRESSURE: 3191 -4209.63 -43.7001 -84.2111 -43.7001 -4319.86 14.3435 -84.2111 14.3435 -3799.11 GPRESSURE: 3191 -4240.3 -42.3434 -81.0616 -46.236 -4351.08 13.1207 -85.3364 17.583 -3830.68 ENERGY: 3191 3199.4573 4052.9480 5587.8985 12.8558 -110962.5295 4929.8396 0.0000 0.0000 0.0000 -93179.5303 0.0000 -93179.5303 -93179.5303 0.0000 -4109.5323 -4140.6841 369451.9076 -4109.5323 -4140.6841 LINE MINIMIZER BRACKET: DX 0.000450376 0.000900752 DU -0.939387 0.752893 DUDX -2981.85 -1097.08 2677.42 PRESSURE: 3192 -4221.15 -42.586 -83.5998 -42.586 -4330.67 13.7143 -83.5998 13.7143 -3805.81 GPRESSURE: 3192 -4241.94 -41.9766 -80.8481 -45.1971 -4352.43 12.3157 -84.595 17.0017 -3828.22 ENERGY: 3192 3202.1220 4055.1250 5587.9259 12.8076 -110967.4263 4928.9953 0.0000 0.0000 0.0000 -93180.4504 0.0000 -93180.4504 -93180.4504 0.0000 -4119.2104 -4140.8621 369451.9076 -4119.2104 -4140.8621 LINE MINIMIZER BRACKET: DX 0.000255622 0.00064513 DU -0.167225 0.920117 DUDX -1097.08 -26.7506 2677.42 PRESSURE: 3193 -4219.95 -42.6936 -83.6537 -42.6936 -4329.54 13.7745 -83.6537 13.7745 -3805.13 GPRESSURE: 3193 -4241.76 -42.0083 -80.8634 -45.2953 -4352.28 12.398 -84.6631 17.0608 -3828.48 ENERGY: 3193 3201.8011 4054.8885 5587.9222 12.8119 -110966.9359 4929.0753 0.0000 0.0000 0.0000 -93180.4369 0.0000 -93180.4369 -93180.4369 0.0000 -4118.2091 -4140.8417 369451.9076 -4118.2091 -4140.8417 LINE MINIMIZER BRACKET: DX 0.000255622 6.4513e-05 DU -0.167225 0.0135321 DUDX -1097.08 -26.7506 243.435 PRESSURE: 3194 -4221.02 -42.5969 -83.6065 -42.5969 -4330.55 13.7215 -83.6065 13.7215 -3805.74 GPRESSURE: 3194 -4241.92 -41.98 -80.8514 -45.2063 -4352.4 12.3249 -84.6029 17.0089 -3828.24 ENERGY: 3194 3202.0894 4055.1012 5587.9255 12.8081 -110967.3714 4929.0033 0.0000 0.0000 0.0000 -93180.4441 0.0000 -93180.4441 -93180.4441 0.0000 -4119.1039 -4140.8539 369451.9076 -4119.1039 -4140.8539 LINE MINIMIZER BRACKET: DX 0.000255622 6.4513e-06 DU -0.167225 0.00636226 DUDX -1097.08 -26.7506 0.255107 LINE MINIMIZER REDUCING GRADIENT FROM 4599.11 TO 4.59911 PRESSURE: 3195 -4225.49 -42.3338 -83.8485 -42.3338 -4335.76 12.9196 -83.8485 12.9196 -3813 GPRESSURE: 3195 -4240.08 -40.8433 -80.3891 -44.4041 -4352.03 11.2502 -83.9171 15.4965 -3829.06 ENERGY: 3195 3204.0253 4052.6819 5587.8691 12.8197 -110969.3002 4929.8158 0.0000 0.0000 0.0000 -93182.0884 0.0000 -93182.0884 -93182.0884 0.0000 -4124.7492 -4140.3912 369451.9076 -4124.7492 -4140.3912 PRESSURE: 3196 -4230.33 -42.0788 -84.0999 -42.0788 -4341.4 12.078 -84.0999 12.078 -3820.68 GPRESSURE: 3196 -4238.3 -39.7273 -79.9254 -43.6185 -4351.77 10.1152 -83.2225 13.9344 -3830 ENERGY: 3196 3206.5178 4050.4619 5587.8187 12.8363 -110971.3006 4930.6688 0.0000 0.0000 0.0000 -93182.9972 0.0000 -93182.9972 -93182.9972 0.0000 -4130.8025 -4140.0254 369451.9076 -4130.8025 -4140.0254 PRESSURE: 3197 -4240.99 -41.4007 -84.661 -41.4007 -4353.72 10.4505 -84.661 10.4505 -3837.22 GPRESSURE: 3197 -4234.77 -37.3669 -79.0038 -41.9267 -4351.36 7.85782 -81.8426 10.8199 -3832.12 ENERGY: 3197 3213.1741 4046.6197 5587.7357 12.8841 -110975.3660 4932.4973 0.0000 0.0000 0.0000 -93182.4551 0.0000 -93182.4551 -93182.4551 0.0000 -4143.9761 -4139.4178 369451.9076 -4143.9761 -4139.4178 LINE MINIMIZER BRACKET: DX 0.000456457 0.000912915 DU -0.908757 0.542087 DUDX -2848.37 -1096.51 2412.75 PRESSURE: 3198 -4233.68 -41.8422 -84.2707 -41.8422 -4345.26 11.542 -84.2707 11.542 -3825.89 GPRESSURE: 3198 -4237.18 -38.9387 -79.622 -43.0482 -4351.64 9.38253 -82.7698 12.9239 -3830.68 ENERGY: 3198 3208.4325 4049.1284 5587.7892 12.8497 -110972.6330 4931.2439 0.0000 0.0000 0.0000 -93183.1895 0.0000 -93183.1895 -93183.1895 0.0000 -4134.9437 -4139.8338 369451.9076 -4134.9437 -4139.8338 LINE MINIMIZER BRACKET: DX 0.000296106 0.000616809 DU -0.192296 0.734384 DUDX -1096.51 40.6354 2412.75 PRESSURE: 3199 -4233.35 -41.8567 -84.268 -41.8567 -4344.87 11.6016 -84.268 11.6016 -3825.37 GPRESSURE: 3199 -4237.3 -39.0081 -79.6672 -43.0955 -4351.66 9.46327 -82.8302 13.0324 -3830.61 ENERGY: 3199 3208.2305 4049.2579 5587.7920 12.8482 -110972.5051 4931.1856 0.0000 0.0000 0.0000 -93183.1909 0.0000 -93183.1909 -93183.1909 0.0000 -4134.5289 -4139.8581 369451.9076 -4134.5289 -4139.8581 LINE MINIMIZER BRACKET: DX 0.000266496 2.96106e-05 DU -0.193742 0.0014451 DUDX -1096.51 -73.1861 40.6354 PRESSURE: 3200 -4233.44 -41.85 -84.2696 -41.85 -4344.99 11.5849 -84.2696 11.5849 -3825.53 GPRESSURE: 3200 -4237.27 -38.985 -79.6544 -43.0792 -4351.65 9.44024 -82.8125 13.001 -3830.64 TIMING: 3200 CPU: 36.0328, 0.010927/step Wall: 36.0328, 0.010927/step, 0.00242822 hours remaining, 3827.906250 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: 3200 3208.2908 4049.2190 5587.7911 12.8487 -110972.5443 4931.2030 0.0000 0.0000 0.0000 -93183.1917 0.0000 -93183.1917 -93183.1917 0.0000 -4134.6541 -4139.8521 369451.9076 -4134.6541 -4139.8521 LINE MINIMIZER BRACKET: DX 8.88226e-06 2.07284e-05 DU -0.000795661 0.00224076 DUDX -73.1861 -39.0576 40.6354 PRESSURE: 3201 -4233.47 -41.8472 -84.2721 -41.8472 -4345.03 11.5762 -84.2721 11.5762 -3825.58 GPRESSURE: 3201 -4237.25 -38.977 -79.6525 -43.0734 -4351.66 9.42953 -82.8093 12.9876 -3830.65 ENERGY: 3201 3208.3095 4049.2069 5587.7909 12.8488 -110972.5575 4931.2085 0.0000 0.0000 0.0000 -93183.1929 0.0000 -93183.1929 -93183.1929 0.0000 -4134.6940 -4139.8511 369451.9076 -4134.6940 -4139.8511 LINE MINIMIZER BRACKET: DX 2.75077e-06 1.79776e-05 DU -0.00124066 0.00348142 DUDX -39.0576 -28.484 40.6354 PRESSURE: 3202 -4233.5 -41.8442 -84.2712 -41.8442 -4345.05 11.5733 -84.2712 11.5733 -3825.61 GPRESSURE: 3202 -4237.25 -38.9707 -79.6489 -43.0687 -4351.65 9.42538 -82.8047 12.9818 -3830.65 ENERGY: 3202 3208.3218 4049.1991 5587.7907 12.8489 -110972.5660 4931.2120 0.0000 0.0000 0.0000 -93183.1935 0.0000 -93183.1935 -93183.1935 0.0000 -4134.7199 -4139.8502 369451.9076 -4134.7199 -4139.8502 LINE MINIMIZER BRACKET: DX 1.79776e-06 1.61798e-05 DU -0.000576259 0.00405768 DUDX -28.484 -21.5798 40.6354 PRESSURE: 3203 -4233.51 -41.8427 -84.2715 -41.8427 -4345.07 11.5707 -84.2715 11.5707 -3825.64 GPRESSURE: 3203 -4237.24 -38.9662 -79.6464 -43.0653 -4351.65 9.42175 -82.8015 12.9766 -3830.65 ENERGY: 3203 3208.3328 4049.1920 5587.7905 12.8490 -110972.5725 4931.2152 0.0000 0.0000 0.0000 -93183.1930 0.0000 -93183.1930 -93183.1930 0.0000 -4134.7420 -4139.8483 369451.9076 -4134.7420 -4139.8483 LINE MINIMIZER BRACKET: DX 1.79776e-06 1.61798e-06 DU -0.000576259 0.000496198 DUDX -28.484 -21.5798 -15.3621 PRESSURE: 3204 -4233.5 -41.8442 -84.2712 -41.8442 -4345.05 11.5733 -84.2712 11.5733 -3825.61 GPRESSURE: 3204 -4237.25 -38.9707 -79.6489 -43.0687 -4351.65 9.42538 -82.8047 12.9818 -3830.65 ENERGY: 3204 3208.3218 4049.1991 5587.7907 12.8489 -110972.5659 4931.2120 0.0000 0.0000 0.0000 -93183.1935 0.0000 -93183.1935 -93183.1935 0.0000 -4134.7199 -4139.8501 369451.9076 -4134.7199 -4139.8501 LINE MINIMIZER REDUCING GRADIENT FROM 4870.16 TO 4.87016 PRESSURE: 3205 -4244.33 -42.821 -83.0293 -42.821 -4356.11 12.678 -83.0293 12.678 -3831.25 GPRESSURE: 3205 -4236.83 -38.2317 -78.6619 -42.813 -4351.47 12.1709 -81.6035 15.5958 -3826.88 ENERGY: 3205 3212.5142 4047.1928 5587.7040 12.8335 -110976.8587 4931.7377 0.0000 0.0000 0.0000 -93184.8765 0.0000 -93184.8765 -93184.8765 0.0000 -4143.8957 -4138.3931 369451.9076 -4143.8957 -4138.3931 PRESSURE: 3206 -4255.5 -43.8292 -81.7915 -43.8292 -4367.5 13.7655 -81.7915 13.7655 -3837.23 GPRESSURE: 3206 -4236.45 -37.5369 -77.6598 -42.5997 -4351.3 14.8787 -80.3915 18.1763 -3823.12 ENERGY: 3206 3217.3572 4045.3991 5587.6239 12.8241 -110981.1377 4932.2996 0.0000 0.0000 0.0000 -93185.6338 0.0000 -93185.6338 -93185.6338 0.0000 -4153.4110 -4136.9594 369451.9076 -4153.4110 -4136.9594 PRESSURE: 3207 -4279.06 -45.8472 -79.3353 -45.8472 -4391.33 16.0907 -79.3353 16.0907 -3850.26 GPRESSURE: 3207 -4235.92 -36.1755 -75.6388 -42.1993 -4351.08 20.39 -77.9511 23.4399 -3815.75 ENERGY: 3207 3228.9959 4042.4500 5587.4832 12.8230 -110989.7440 4933.5342 0.0000 0.0000 0.0000 -93184.4578 0.0000 -93184.4578 -93184.4578 0.0000 -4173.5513 -4134.2498 369451.9076 -4173.5513 -4134.2498 LINE MINIMIZER BRACKET: DX 0.000433205 0.00086641 DU -0.757386 1.17604 DUDX -2785.63 -699.343 3480.91 PRESSURE: 3208 -4259.45 -44.1477 -81.3558 -44.1477 -4371.43 14.1371 -81.3558 14.1371 -3839.29 GPRESSURE: 3208 -4236.39 -37.2795 -77.301 -42.5032 -4351.23 15.7952 -79.9603 19.0543 -3821.81 ENERGY: 3208 3219.1522 4044.8376 5587.5981 12.8222 -110982.5880 4932.4990 0.0000 0.0000 0.0000 -93185.6788 0.0000 -93185.6788 -93185.6788 0.0000 -4156.7220 -4136.4751 369451.9076 -4156.7220 -4136.4751 LINE MINIMIZER BRACKET: DX 0.000147303 0.000719107 DU -0.0449786 1.22101 DUDX -699.343 10.4626 3480.91 PRESSURE: 3209 -4259.06 -44.1158 -81.3943 -44.1158 -4371.03 14.094 -81.3943 14.094 -3839.08 GPRESSURE: 3209 -4236.4 -37.3049 -77.3318 -42.5122 -4351.23 15.6972 -79.9986 18.9609 -3821.93 ENERGY: 3209 3218.9693 4044.8927 5587.6007 12.8224 -110982.4426 4932.4789 0.0000 0.0000 0.0000 -93185.6787 0.0000 -93185.6787 -93185.6787 0.0000 -4156.3886 -4136.5228 369451.9076 -4156.3886 -4136.5228 LINE MINIMIZER BRACKET: DX 1.47303e-05 0.000719107 DU -0.000123625 1.22101 DUDX -60.5449 10.4626 3480.91 PRESSURE: 3210 -4259.33 -44.1394 -81.368 -44.1394 -4371.32 14.1213 -81.368 14.1213 -3839.23 GPRESSURE: 3210 -4236.39 -37.2873 -77.3113 -42.5062 -4351.23 15.7639 -79.9725 19.0246 -3821.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 3219.1014 4044.8529 5587.5989 12.8223 -110982.5453 4932.4935 0.0000 0.0000 0.0000 -93185.6765 0.0000 -93185.6765 -93185.6765 0.0000 -4156.6270 -4136.4859 369451.9076 -4156.6270 -4136.4859 LINE MINIMIZER BRACKET: DX 4.08686e-06 0.000719107 DU -0.00229156 1.22101 DUDX -9.24811 10.4626 3480.91 PRESSURE: 3211 -4259.43 -44.1463 -81.3574 -44.1463 -4371.42 14.1355 -81.3574 14.1355 -3839.29 GPRESSURE: 3211 -4236.39 -37.2797 -77.3024 -42.5028 -4351.23 15.792 -79.9619 19.0513 -3821.81 ENERGY: 3211 3219.1471 4044.8392 5587.5982 12.8222 -110982.5832 4932.4985 0.0000 0.0000 0.0000 -93185.6780 0.0000 -93185.6780 -93185.6780 0.0000 -4156.7120 -4136.4756 369451.9076 -4156.7120 -4136.4756 LINE MINIMIZER BRACKET: DX 4.08686e-07 0.000719107 DU -0.000768311 1.22101 DUDX 8.49133 10.4626 3480.91 PRESSURE: 3212 -4259.45 -44.1477 -81.3558 -44.1477 -4371.43 14.1371 -81.3558 14.1371 -3839.29 GPRESSURE: 3212 -4236.39 -37.2795 -77.301 -42.5032 -4351.23 15.7952 -79.9603 19.0543 -3821.81 ENERGY: 3212 3219.1522 4044.8376 5587.5981 12.8222 -110982.5880 4932.4990 0.0000 0.0000 0.0000 -93185.6788 0.0000 -93185.6788 -93185.6788 0.0000 -4156.7220 -4136.4751 369451.9076 -4156.7220 -4136.4751 LINE MINIMIZER REDUCING GRADIENT FROM 4951.89 TO 4.95189 PRESSURE: 3213 -4257.52 -45.1265 -81.0198 -45.1265 -4369.37 11.5979 -81.0198 11.5979 -3842.57 GPRESSURE: 3213 -4234.25 -38.0845 -77.9801 -43.4266 -4348.8 13.8357 -80.6666 16.6796 -3824.7 ENERGY: 3213 3219.2493 4042.4197 5587.5387 12.8251 -110982.4224 4932.9961 0.0000 0.0000 0.0000 -93187.3935 0.0000 -93187.3935 -93187.3935 0.0000 -4156.4868 -4135.9161 369451.9076 -4156.4868 -4135.9161 PRESSURE: 3214 -4255.97 -46.1035 -80.6887 -46.1035 -4367.61 9.08194 -80.6887 9.08194 -3846.15 GPRESSURE: 3214 -4232.16 -38.8938 -78.6488 -44.3547 -4346.34 11.8814 -81.3582 14.3092 -3827.58 ENERGY: 3214 3219.8741 4040.1870 5587.4859 12.8312 -110982.2391 4933.5270 0.0000 0.0000 0.0000 -93188.3339 0.0000 -93188.3339 -93188.3339 0.0000 -4156.5759 -4135.3593 369451.9076 -4156.5759 -4135.3593 PRESSURE: 3215 -4253.96 -47.9986 -79.9671 -47.9986 -4365.15 4.04584 -79.9671 4.04584 -3854.49 GPRESSURE: 3215 -4228.07 -40.4654 -79.8634 -46.1742 -4341.57 7.91289 -82.6297 9.52093 -3833.54 ENERGY: 3215 3222.7078 4036.2773 5587.4004 12.8529 -110981.9525 4934.6929 0.0000 0.0000 0.0000 -93188.0211 0.0000 -93188.0211 -93188.0211 0.0000 -4157.8650 -4134.3955 369451.9076 -4157.8650 -4134.3955 LINE MINIMIZER BRACKET: DX 0.000420104 0.000840207 DU -0.940369 0.312708 DUDX -3168.27 -1382.05 2199.16 PRESSURE: 3216 -4254.99 -46.8357 -80.4015 -46.8357 -4366.46 7.11283 -80.4015 7.11283 -3849.28 GPRESSURE: 3216 -4230.52 -39.4966 -79.1331 -45.0536 -4344.43 10.3405 -81.8653 12.446 -3829.93 ENERGY: 3216 3220.7380 4038.5585 5587.4490 12.8382 -110982.1189 4933.9696 0.0000 0.0000 0.0000 -93188.5655 0.0000 -93188.5655 -93188.5655 0.0000 -4156.9126 -4134.9600 369451.9076 -4156.9126 -4134.9600 LINE MINIMIZER BRACKET: DX 0.000330974 0.000509233 DU -0.231657 0.544365 DUDX -1382.05 26.8674 2199.16 PRESSURE: 3217 -4255.07 -46.7669 -80.4329 -46.7669 -4366.56 7.31864 -80.4329 7.31864 -3848.95 GPRESSURE: 3217 -4230.68 -39.4408 -79.0874 -44.9884 -4344.61 10.5046 -81.8178 12.6412 -3829.68 ENERGY: 3217 3220.6369 4038.7161 5587.4526 12.8374 -110982.1214 4933.9244 0.0000 0.0000 0.0000 -93188.5540 0.0000 -93188.5540 -93188.5540 0.0000 -4156.8595 -4134.9894 369451.9076 -4156.8595 -4134.9894 LINE MINIMIZER BRACKET: DX 3.30974e-05 0.000509233 DU -0.0114803 0.544365 DUDX -114.195 26.8674 2199.16 PRESSURE: 3218 -4255 -46.8285 -80.4028 -46.8285 -4366.48 7.13427 -80.4028 7.13427 -3849.25 GPRESSURE: 3218 -4230.53 -39.4905 -79.1265 -45.047 -4344.46 10.3578 -81.8589 12.4665 -3829.9 ENERGY: 3218 3220.7278 4038.5742 5587.4494 12.8381 -110982.1193 4933.9651 0.0000 0.0000 0.0000 -93188.5648 0.0000 -93188.5648 -93188.5648 0.0000 -4156.9074 -4134.9631 369451.9076 -4156.9074 -4134.9631 LINE MINIMIZER BRACKET: DX 3.30974e-06 0.000509233 DU -0.00074207 0.544365 DUDX 12.7759 26.8674 2199.16 PRESSURE: 3219 -4254.99 -46.8357 -80.4015 -46.8357 -4366.46 7.11283 -80.4015 7.11283 -3849.28 GPRESSURE: 3219 -4230.52 -39.4966 -79.1331 -45.0536 -4344.43 10.3405 -81.8653 12.446 -3829.93 ENERGY: 3219 3220.7380 4038.5585 5587.4490 12.8382 -110982.1189 4933.9696 0.0000 0.0000 0.0000 -93188.5655 0.0000 -93188.5655 -93188.5655 0.0000 -4156.9126 -4134.9600 369451.9076 -4156.9126 -4134.9600 LINE MINIMIZER REDUCING GRADIENT FROM 5166.01 TO 5.16601 PRESSURE: 3220 -4245.5 -45.0094 -80.1 -45.0094 -4358.79 8.70557 -80.1 8.70557 -3840.12 GPRESSURE: 3220 -4228.76 -38.0289 -78.9516 -43.0768 -4344.17 11.2358 -81.5798 12.8885 -3828.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 3217.6051 4036.6743 5587.3803 12.8312 -110979.1686 4934.3440 0.0000 0.0000 0.0000 -93190.3338 0.0000 -93190.3338 -93190.3338 0.0000 -4148.1352 -4133.7442 369451.9076 -4148.1352 -4133.7442 PRESSURE: 3221 -4236.4 -43.2241 -79.8058 -43.2241 -4351.44 10.2901 -79.8058 10.2901 -3831.34 GPRESSURE: 3221 -4227.07 -36.6055 -78.7689 -41.1443 -4343.91 12.1013 -81.2931 13.2957 -3826.72 ENERGY: 3221 3214.9399 4034.9747 5587.3170 12.8269 -110976.2399 4934.7524 0.0000 0.0000 0.0000 -93191.4290 0.0000 -93191.4290 -93191.4290 0.0000 -4139.7257 -4132.5669 369451.9076 -4139.7257 -4132.5669 PRESSURE: 3222 -4219.11 -39.4827 -79.3451 -39.4827 -4337.76 13.4726 -79.3451 13.4726 -3814.64 GPRESSURE: 3222 -4223.58 -33.6111 -78.496 -37.1259 -4343.45 13.7811 -80.8083 14.0561 -3823.46 ENERGY: 3222 3211.0155 4032.1292 5587.2072 12.8267 -110970.2811 4935.6736 0.0000 0.0000 0.0000 -93191.4290 0.0000 -93191.4290 -93191.4290 0.0000 -4123.8367 -4130.1611 369451.9076 -4123.8367 -4130.1611 PRESSURE: 3223 -4188.81 -32.1263 -78.1571 -32.1263 -4314.46 19.8499 -78.1571 19.8499 -3785.78 GPRESSURE: 3223 -4216.86 -27.7749 -77.5366 -29.2754 -4342.72 16.9349 -79.426 15.3607 -3817.54 ENERGY: 3223 3208.8213 4028.6547 5587.0540 12.8602 -110958.5174 4937.9560 0.0000 0.0000 0.0000 -93183.1712 0.0000 -93183.1712 -93183.1712 0.0000 -4096.3508 -4125.7064 369451.9076 -4096.3508 -4125.7064 LINE MINIMIZER BRACKET: DX 0.000806191 0.00161238 DU -7.14417e-05 8.25787 DUDX -1747.87 1685.87 8628.31 PRESSURE: 3224 -4227.5 -41.3462 -79.58 -41.3462 -4344.46 11.9218 -79.58 11.9218 -3822.81 GPRESSURE: 3224 -4225.23 -35.1003 -78.6426 -39.1235 -4343.7 12.9921 -81.0625 13.7273 -3825.07 ENERGY: 3224 3212.7430 4033.4595 5587.2593 12.8254 -110973.2410 4935.1953 0.0000 0.0000 0.0000 -93191.7584 0.0000 -93191.7584 -93191.7584 0.0000 -4131.5881 -4131.3342 369451.9076 -4131.5881 -4131.3342 LINE MINIMIZER BRACKET: DX 0.000403117 0.000403074 DU -0.329406 0.329335 DUDX -1747.87 -33.4712 1685.87 PRESSURE: 3225 -4226.64 -41.1638 -79.5524 -41.1638 -4343.79 12.0769 -79.5524 12.0769 -3821.99 GPRESSURE: 3225 -4225.06 -34.9542 -78.6244 -38.9268 -4343.69 13.0723 -81.0344 13.7618 -3824.92 ENERGY: 3225 3212.5492 4033.3182 5587.2538 12.8254 -110972.9536 4935.2415 0.0000 0.0000 0.0000 -93191.7655 0.0000 -93191.7655 -93191.7655 0.0000 -4130.8066 -4131.2250 369451.9076 -4130.8066 -4131.2250 LINE MINIMIZER BRACKET: DX 4.03074e-05 0.000362767 DU -0.00711655 0.336451 DUDX -33.4712 138.169 1685.87 PRESSURE: 3226 -4226.83 -41.2044 -79.5575 -41.2044 -4343.94 12.0432 -79.5575 12.0432 -3822.18 GPRESSURE: 3226 -4225.1 -34.9869 -78.6273 -38.9703 -4343.7 13.0556 -81.0397 13.7545 -3824.96 ENERGY: 3226 3212.5913 4033.3491 5587.2550 12.8254 -110973.0205 4935.2314 0.0000 0.0000 0.0000 -93191.7683 0.0000 -93191.7683 -93191.7683 0.0000 -4130.9818 -4131.2528 369451.9076 -4130.9818 -4131.2528 LINE MINIMIZER BRACKET: DX 3.14597e-05 8.84778e-06 DU -0.00991549 0.00279894 DUDX -33.4712 100.476 138.169 PRESSURE: 3227 -4226.91 -41.2215 -79.5582 -41.2215 -4344.01 12.0329 -79.5582 12.0329 -3822.25 GPRESSURE: 3227 -4225.12 -35.0005 -78.6269 -38.9889 -4343.71 13.0523 -81.0404 13.7555 -3824.97 ENERGY: 3227 3212.6095 4033.3624 5587.2556 12.8254 -110973.0515 4935.2270 0.0000 0.0000 0.0000 -93191.7717 0.0000 -93191.7717 -93191.7717 0.0000 -4131.0595 -4131.2672 369451.9076 -4131.0595 -4131.2672 LINE MINIMIZER BRACKET: DX 2.76573e-05 3.80233e-06 DU -0.0133278 0.00341229 DUDX -33.4712 84.313 100.476 PRESSURE: 3228 -4226.97 -41.2313 -79.5605 -41.2313 -4344.06 12.0247 -79.5605 12.0247 -3822.3 GPRESSURE: 3228 -4225.13 -35.0082 -78.6287 -38.9996 -4343.71 13.0491 -81.0427 13.7556 -3824.98 ENERGY: 3228 3212.6228 4033.3720 5587.2559 12.8254 -110973.0687 4935.2238 0.0000 0.0000 0.0000 -93191.7688 0.0000 -93191.7688 -93191.7688 0.0000 -4131.1104 -4131.2721 369451.9076 -4131.1104 -4131.2721 LINE MINIMIZER BRACKET: DX 2.76573e-06 3.80233e-06 DU -0.00292027 0.00341229 DUDX 72.5201 84.313 100.476 PRESSURE: 3229 -4226.91 -41.2215 -79.5582 -41.2215 -4344.01 12.0329 -79.5582 12.0329 -3822.25 GPRESSURE: 3229 -4225.12 -35.0005 -78.6269 -38.9889 -4343.71 13.0523 -81.0404 13.7555 -3824.97 ENERGY: 3229 3212.6095 4033.3624 5587.2556 12.8254 -110973.0515 4935.2270 0.0000 0.0000 0.0000 -93191.7717 0.0000 -93191.7717 -93191.7717 0.0000 -4131.0595 -4131.2672 369451.9076 -4131.0595 -4131.2672 LINE MINIMIZER REDUCING GRADIENT FROM 4587.53 TO 4.58753 PRESSURE: 3230 -4233.71 -43.0388 -81.15 -43.0388 -4349.51 12.2356 -81.15 12.2356 -3816.03 GPRESSURE: 3230 -4228.44 -38.1603 -80.3646 -40.984 -4345.9 13.6627 -81.9609 13.2564 -3817.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 3213.4495 4036.2596 5587.1508 12.8100 -110979.7678 4935.9729 0.0000 0.0000 0.0000 -93194.1249 0.0000 -93194.1249 -93194.1249 0.0000 -4133.0856 -4130.5270 369451.9076 -4133.0856 -4130.5270 PRESSURE: 3231 -4241.74 -44.84 -82.6716 -44.84 -4356.15 12.458 -82.6716 12.458 -3811.27 GPRESSURE: 3231 -4231.83 -41.3312 -81.9798 -42.9944 -4348.08 14.2221 -82.769 12.6979 -3809.79 ENERGY: 3231 3216.4607 4039.8414 5587.0693 12.8139 -110986.4777 4936.8451 0.0000 0.0000 0.0000 -93193.4473 0.0000 -93193.4473 -93193.4473 0.0000 -4136.3831 -4129.9008 369451.9076 -4136.3831 -4129.9008 LINE MINIMIZER BRACKET: DX 0.000835008 0.000835008 DU -2.35322 0.67763 DUDX -4587.53 -991.84 2616.52 PRESSURE: 3232 -4235.77 -43.5334 -81.5689 -43.5334 -4351.22 12.2604 -81.5689 12.2604 -3814.56 GPRESSURE: 3232 -4229.34 -39.028 -80.8138 -41.5311 -4346.5 13.7882 -82.187 13.0722 -3815.15 ENERGY: 3232 3214.0610 4037.1764 5587.1261 12.8092 -110981.6017 4936.1999 0.0000 0.0000 0.0000 -93194.2292 0.0000 -93194.2292 -93194.2292 0.0000 -4133.8534 -4130.3298 369451.9076 -4133.8534 -4130.3298 LINE MINIMIZER BRACKET: DX 0.000229625 0.000605383 DU -0.104299 0.781928 DUDX -991.84 -0.878996 2616.52 LINE MINIMIZER REDUCING GRADIENT FROM 4581.52 TO 4.58152 PRESSURE: 3233 -4240.47 -41.9851 -81.025 -41.9851 -4356.04 12.167 -81.025 12.167 -3826.02 GPRESSURE: 3233 -4229.2 -38.5234 -80.1435 -40.0473 -4346.02 13.7901 -81.3017 12.5836 -3820.87 ENERGY: 3233 3215.4560 4040.3659 5587.1016 12.8311 -110988.1713 4936.6165 0.0000 0.0000 0.0000 -93195.8002 0.0000 -93195.8002 -93195.8002 0.0000 -4140.8428 -4132.0323 369451.9076 -4140.8428 -4132.0323 PRESSURE: 3234 -4245.4 -40.3406 -80.4781 -40.3406 -4361.22 12.0038 -80.4781 12.0038 -3837.79 GPRESSURE: 3234 -4229.01 -37.9274 -79.4613 -38.4738 -4345.64 13.7055 -80.4077 12.0097 -3826.62 ENERGY: 3234 3217.2917 4043.7298 5587.0822 12.8570 -110994.7479 4937.0642 0.0000 0.0000 0.0000 -93196.7230 0.0000 -93196.7230 -93196.7230 0.0000 -4148.1342 -4133.7593 369451.9076 -4148.1342 -4133.7593 PRESSURE: 3235 -4256.12 -37.0998 -79.3786 -37.0998 -4372.43 11.8241 -79.3786 11.8241 -3862.3 GPRESSURE: 3235 -4228.68 -36.7913 -78.0698 -35.3831 -4344.92 13.6299 -78.5775 10.9461 -3838.25 ENERGY: 3235 3222.2859 4050.9818 5587.0588 12.9206 -111007.9185 4938.0558 0.0000 0.0000 0.0000 -93196.6157 0.0000 -93196.6157 -93196.6157 0.0000 -4163.6177 -4137.2831 369451.9076 -4163.6177 -4137.2831 LINE MINIMIZER BRACKET: DX 0.000410965 0.00082193 DU -0.922816 0.107307 DUDX -3001.47 -1418.76 1759.08 PRESSURE: 3236 -4250.14 -38.8551 -79.9596 -38.8551 -4366.19 11.9064 -79.9596 11.9064 -3848.78 GPRESSURE: 3236 -4228.83 -37.4034 -78.8127 -37.0547 -4345.29 13.6622 -79.5566 11.5191 -3831.86 ENERGY: 3236 3219.3593 4046.9635 5587.0689 12.8842 -111000.7402 4937.5020 0.0000 0.0000 0.0000 -93196.9623 0.0000 -93196.9623 -93196.9623 0.0000 -4155.0379 -4135.3255 369451.9076 -4155.0379 -4135.3255 LINE MINIMIZER BRACKET: DX 0.000376334 0.000445595 DU -0.239363 0.34667 DUDX -1418.76 34.0287 1759.08 PRESSURE: 3237 -4249.68 -38.9942 -80.0234 -38.9942 -4365.68 11.922 -80.0234 11.922 -3847.68 GPRESSURE: 3237 -4228.87 -37.4472 -78.89 -37.1863 -4345.32 13.6725 -79.655 11.5739 -3831.34 ENERGY: 3237 3219.1359 4046.6335 5587.0701 12.8813 -111000.1514 4937.4570 0.0000 0.0000 0.0000 -93196.9736 0.0000 -93196.9736 -93196.9736 0.0000 -4154.3473 -4135.1787 369451.9076 -4154.3473 -4135.1787 LINE MINIMIZER BRACKET: DX 0.000338701 3.76334e-05 DU -0.250608 0.0112453 DUDX -1418.76 -111.456 34.0287 PRESSURE: 3238 -4249.75 -38.9757 -80.0144 -38.9757 -4365.75 11.9212 -80.0144 11.9212 -3847.83 GPRESSURE: 3238 -4228.87 -37.4411 -78.8788 -37.1691 -4345.31 13.6723 -79.6415 11.5675 -3831.42 ENERGY: 3238 3219.1661 4046.6783 5587.0699 12.8817 -111000.2333 4937.4631 0.0000 0.0000 0.0000 -93196.9743 0.0000 -93196.9743 -93196.9743 0.0000 -4154.4429 -4135.2004 369451.9076 -4154.4429 -4135.2004 LINE MINIMIZER BRACKET: DX 5.11188e-06 3.25215e-05 DU -0.000711572 0.0119568 DUDX -111.456 -91.6802 34.0287 PRESSURE: 3239 -4249.79 -38.9626 -80.0112 -38.9626 -4365.79 11.916 -80.0112 11.916 -3847.91 GPRESSURE: 3239 -4228.87 -37.4364 -78.8745 -37.1569 -4345.31 13.6678 -79.6352 11.5589 -3831.44 ENERGY: 3239 3219.1853 4046.7067 5587.0698 12.8819 -111000.2800 4937.4670 0.0000 0.0000 0.0000 -93196.9693 0.0000 -93196.9693 -93196.9693 0.0000 -4154.4982 -4135.2089 369451.9076 -4154.4982 -4135.2089 LINE MINIMIZER BRACKET: DX 5.11188e-06 3.25215e-06 DU -0.000711572 0.00497809 DUDX -111.456 -91.6802 -79.1142 PRESSURE: 3240 -4249.75 -38.9757 -80.0144 -38.9757 -4365.75 11.9212 -80.0144 11.9212 -3847.83 GPRESSURE: 3240 -4228.87 -37.4411 -78.8788 -37.1691 -4345.31 13.6723 -79.6415 11.5675 -3831.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 3219.1661 4046.6783 5587.0699 12.8817 -111000.2333 4937.4631 0.0000 0.0000 0.0000 -93196.9743 0.0000 -93196.9743 -93196.9743 0.0000 -4154.4429 -4135.2004 369451.9076 -4154.4429 -4135.2004 LINE MINIMIZER REDUCING GRADIENT FROM 4536.46 TO 4.53646 PRESSURE: 3241 -4245.07 -39.0793 -79.7422 -39.0793 -4363.42 11.9664 -79.7422 11.9664 -3841.54 GPRESSURE: 3241 -4230.78 -38.9851 -78.5648 -37.8668 -4349.24 12.5069 -79.0872 10.8104 -3831.15 ENERGY: 3241 3216.8603 4048.8711 5587.0343 12.8701 -111001.9127 4937.7440 0.0000 0.0000 0.0000 -93198.5328 0.0000 -93198.5328 -93198.5328 0.0000 -4150.0104 -4137.0581 369451.9076 -4150.0104 -4137.0581 PRESSURE: 3242 -4240.63 -39.1894 -79.4758 -39.1894 -4361.28 12.02 -79.4758 12.02 -3835.49 GPRESSURE: 3242 -4232.66 -40.5318 -78.2464 -38.5725 -4353.1 11.3309 -78.5303 10.0471 -3830.85 ENERGY: 3242 3215.0416 4051.2316 5587.0031 12.8600 -111003.5297 4938.0581 0.0000 0.0000 0.0000 -93199.3353 0.0000 -93199.3353 -93199.3353 0.0000 -4145.7983 -4138.8702 369451.9076 -4145.7983 -4138.8702 PRESSURE: 3243 -4232.64 -39.3784 -78.9226 -39.3784 -4357.95 12.1483 -78.9226 12.1483 -3824.3 GPRESSURE: 3243 -4236.51 -43.5911 -77.5607 -39.9521 -4361.02 8.95232 -77.3604 8.48848 -3830.34 ENERGY: 3243 3212.8681 4056.4548 5586.9540 12.8438 -111006.8282 4938.7900 0.0000 0.0000 0.0000 -93198.9176 0.0000 -93198.9176 -93198.9176 0.0000 -4138.2968 -4142.6240 369451.9076 -4138.2968 -4142.6240 LINE MINIMIZER BRACKET: DX 0.00040809 0.00081618 DU -0.80251 0.417744 DUDX -2854.14 -1167.65 2219.29 PRESSURE: 3244 -4237.73 -39.2442 -79.2922 -39.2442 -4359.99 12.0465 -79.2922 12.0465 -3831.53 GPRESSURE: 3244 -4234 -41.5849 -78.0181 -39.0412 -4355.84 10.4919 -78.1363 9.49682 -3830.72 ENERGY: 3244 3214.0645 4052.9714 5586.9840 12.8537 -111004.6977 4938.2966 0.0000 0.0000 0.0000 -93199.5274 0.0000 -93199.5274 -93199.5274 0.0000 -4143.0837 -4140.1885 369451.9076 -4143.0837 -4140.1885 LINE MINIMIZER BRACKET: DX 0.000283723 0.000532457 DU -0.192113 0.609857 DUDX -1167.65 7.55662 2219.29 PRESSURE: 3245 -4238.02 -39.2413 -79.321 -39.2413 -4360.12 12.0501 -79.321 12.0501 -3831.93 GPRESSURE: 3245 -4233.87 -41.4833 -78.0518 -38.9969 -4355.57 10.5832 -78.1868 9.55882 -3830.75 ENERGY: 3245 3214.1516 4052.7937 5586.9859 12.8543 -111004.5898 4938.2720 0.0000 0.0000 0.0000 -93199.5323 0.0000 -93199.5323 -93199.5323 0.0000 -4143.3583 -4140.0652 369451.9076 -4143.3583 -4140.0652 LINE MINIMIZER BRACKET: DX 0.000255351 2.83723e-05 DU -0.196963 0.00484936 DUDX -1167.65 -110.021 7.55662 PRESSURE: 3246 -4237.95 -39.241 -79.3171 -39.241 -4360.09 12.0495 -79.3171 12.0495 -3831.85 GPRESSURE: 3246 -4233.89 -41.5023 -78.0468 -39.0043 -4355.62 10.5656 -78.1789 9.5469 -3830.75 ENERGY: 3246 3214.1343 4052.8285 5586.9855 12.8542 -111004.6059 4938.2768 0.0000 0.0000 0.0000 -93199.5265 0.0000 -93199.5265 -93199.5265 0.0000 -4143.2991 -4140.0839 369451.9076 -4143.2991 -4140.0839 LINE MINIMIZER BRACKET: DX 0.000255351 5.55557e-06 DU -0.196963 0.00577633 DUDX -1167.65 -110.021 -86.9776 PRESSURE: 3247 -4238.02 -39.2413 -79.321 -39.2413 -4360.12 12.0501 -79.321 12.0501 -3831.93 GPRESSURE: 3247 -4233.87 -41.4833 -78.0518 -38.9969 -4355.57 10.5832 -78.1868 9.55882 -3830.75 ENERGY: 3247 3214.1516 4052.7937 5586.9859 12.8543 -111004.5898 4938.2720 0.0000 0.0000 0.0000 -93199.5323 0.0000 -93199.5323 -93199.5323 0.0000 -4143.3583 -4140.0652 369451.9076 -4143.3583 -4140.0652 LINE MINIMIZER REDUCING GRADIENT FROM 4367.58 TO 4.36758 PRESSURE: 3248 -4226.55 -39.8681 -79.333 -39.8681 -4348.12 12.7388 -79.333 12.7388 -3821.73 GPRESSURE: 3248 -4232.17 -42.7678 -78.1203 -40.046 -4353.72 10.9304 -77.8458 10.3431 -3829.28 ENERGY: 3248 3209.9729 4053.6624 5586.9538 12.8533 -111002.7812 4938.3794 0.0000 0.0000 0.0000 -93200.9595 0.0000 -93200.9595 -93200.9595 0.0000 -4132.1355 -4138.3883 369451.9076 -4132.1355 -4138.3883 PRESSURE: 3249 -4215.43 -40.4536 -79.2897 -40.4536 -4336.4 13.4435 -79.2897 13.4435 -3811.78 GPRESSURE: 3249 -4230.54 -44.0138 -78.1324 -41.0553 -4351.9 11.2771 -77.4448 11.1271 -3827.8 ENERGY: 3249 3206.2243 4054.6712 5586.9284 12.8567 -111000.9976 4938.5221 0.0000 0.0000 0.0000 -93201.7950 0.0000 -93201.7950 -93201.7950 0.0000 -4121.2020 -4136.7449 369451.9076 -4121.2020 -4136.7449 PRESSURE: 3250 -4193.86 -41.529 -79.1694 -41.529 -4313.74 14.7875 -79.1694 14.7875 -3792.92 GPRESSURE: 3250 -4227.19 -46.4146 -78.0958 -42.9841 -4348.32 11.8605 -76.5927 12.5815 -3825.09 TIMING: 3250 CPU: 36.5871, 0.0110865/step Wall: 36.5871, 0.0110865/step, 0.00230968 hours remaining, 3827.906250 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: 3250 3200.0187 4057.1090 5586.8977 12.8766 -110997.4764 4938.9171 0.0000 0.0000 0.0000 -93201.6574 0.0000 -93201.6574 -93201.6574 0.0000 -4100.1711 -4133.5313 369451.9076 -4100.1711 -4133.5313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 LINE MINIMIZER BRACKET: DX 0.000407646 0.000815292 DU -0.835563 0.13764 DUDX -2872.75 -1374.63 1633.48 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 -4205.65 -40.9532 -79.2469 -40.9532 -4326.12 14.0139 -79.2469 14.0139 -3803.2 GPRESSURE: 3251 -4229 -45.1051 -78.1296 -41.9349 -4350.23 11.5195 -77.0776 11.7562 -3826.54 ENERGY: 3251 3203.2480 4055.6876 5586.9114 12.8634 -110999.3802 4938.6796 0.0000 0.0000 0.0000 -93201.9902 0.0000 -93201.9902 -93201.9902 0.0000 -4111.6555 -4135.2593 369451.9076 -4111.6555 -4135.2593 LINE MINIMIZER BRACKET: DX 0.000363058 0.000452234 DU -0.195184 0.332824 DUDX -1374.63 -37.3967 1633.48 PRESSURE: 3252 -4204.46 -41.0141 -79.2375 -41.0141 -4324.89 14.0931 -79.2375 14.0931 -3802.16 GPRESSURE: 3252 -4228.82 -45.2396 -78.1243 -42.0419 -4350.06 11.5561 -77.0273 11.8411 -3826.41 ENERGY: 3252 3202.9012 4055.8220 5586.9097 12.8645 -110999.1999 4938.7013 0.0000 0.0000 0.0000 -93202.0013 0.0000 -93202.0013 -93202.0013 0.0000 -4110.5032 -4135.0969 369451.9076 -4110.5032 -4135.0969 LINE MINIMIZER BRACKET: DX 4.52234e-05 0.000407011 DU -0.0111095 0.343933 DUDX -37.3967 129.48 1633.48 PRESSURE: 3253 -4204.67 -40.999 -79.241 -40.999 -4325.1 14.0777 -79.241 14.0777 -3802.35 GPRESSURE: 3253 -4228.86 -45.2118 -78.1273 -42.0192 -4350.09 11.5485 -77.0382 11.825 -3826.43 ENERGY: 3253 3202.9606 4055.7986 5586.9100 12.8643 -110999.2331 4938.6975 0.0000 0.0000 0.0000 -93202.0021 0.0000 -93202.0021 -93202.0021 0.0000 -4110.7040 -4135.1272 369451.9076 -4110.7040 -4135.1272 LINE MINIMIZER BRACKET: DX 3.74189e-05 7.80452e-06 DU -0.0119113 0.000801823 DUDX -37.3967 100.656 129.48 PRESSURE: 3254 -4204.79 -40.9964 -79.241 -40.9964 -4325.22 14.0688 -79.241 14.0688 -3802.45 GPRESSURE: 3254 -4228.87 -45.2022 -78.1267 -42.0121 -4350.11 11.5437 -77.0422 11.8156 -3826.45 ENERGY: 3254 3202.9950 4055.7852 5586.9102 12.8642 -110999.2517 4938.6953 0.0000 0.0000 0.0000 -93202.0019 0.0000 -93202.0019 -93202.0019 0.0000 -4110.8191 -4135.1439 369451.9076 -4110.8191 -4135.1439 LINE MINIMIZER BRACKET: DX 4.49479e-06 7.80452e-06 DU -0.000232863 0.000801823 DUDX 84.0805 100.656 129.48 PRESSURE: 3255 -4204.67 -40.999 -79.241 -40.999 -4325.1 14.0777 -79.241 14.0777 -3802.35 GPRESSURE: 3255 -4228.86 -45.2118 -78.1273 -42.0192 -4350.09 11.5485 -77.0382 11.825 -3826.43 ENERGY: 3255 3202.9606 4055.7986 5586.9100 12.8643 -110999.2331 4938.6975 0.0000 0.0000 0.0000 -93202.0021 0.0000 -93202.0021 -93202.0021 0.0000 -4110.7040 -4135.1272 369451.9076 -4110.7040 -4135.1272 LINE MINIMIZER REDUCING GRADIENT FROM 4561.21 TO 4.56121 PRESSURE: 3256 -4207.78 -39.7393 -79.2703 -39.7393 -4326.97 14.2879 -79.2703 14.2879 -3805.26 GPRESSURE: 3256 -4229.93 -43.7148 -78.5178 -40.7732 -4351.09 11.8996 -77.6958 12.7429 -3827.77 ENERGY: 3256 3203.1823 4056.5946 5586.8822 12.8577 -111001.8711 4938.8922 0.0000 0.0000 0.0000 -93203.4622 0.0000 -93203.4622 -93203.4622 0.0000 -4113.3333 -4136.2661 369451.9076 -4113.3333 -4136.2661 PRESSURE: 3257 -4211.21 -38.5279 -79.367 -38.5279 -4329.07 14.5412 -79.367 14.5412 -3808.43 GPRESSURE: 3257 -4231.06 -42.2636 -78.9671 -39.5692 -4352.08 12.2875 -78.4149 13.6968 -3829.1 ENERGY: 3257 3203.7901 4057.5373 5586.8603 12.8559 -111004.5094 4939.1280 0.0000 0.0000 0.0000 -93204.3377 0.0000 -93204.3377 -93204.3377 0.0000 -4116.2360 -4137.4117 369451.9076 -4116.2360 -4137.4117 PRESSURE: 3258 -4218.67 -36.0325 -79.4844 -36.0325 -4333.99 14.9346 -79.4844 14.9346 -3815.59 GPRESSURE: 3258 -4233.1 -39.2755 -79.7788 -37.076 -4354 12.923 -79.7566 15.4478 -3831.71 ENERGY: 3258 3206.1649 4059.8628 5586.8345 12.8667 -111009.6837 4939.7282 0.0000 0.0000 0.0000 -93204.2266 0.0000 -93204.2266 -93204.2266 0.0000 -4122.7505 -4139.6011 369451.9076 -4122.7505 -4139.6011 LINE MINIMIZER BRACKET: DX 0.000382244 0.000764487 DU -0.875532 0.111111 DUDX -3051.67 -1538.74 1501.2 PRESSURE: 3259 -4214.47 -37.3766 -79.4128 -37.3766 -4331.17 14.724 -79.4128 14.724 -3811.57 GPRESSURE: 3259 -4231.99 -40.8914 -79.332 -38.4202 -4352.93 12.585 -79.0248 14.5057 -3830.29 ENERGY: 3259 3204.6832 4058.5269 5586.8456 12.8585 -111006.8663 4939.3805 0.0000 0.0000 0.0000 -93204.5717 0.0000 -93204.5717 -93204.5717 0.0000 -4119.0700 -4138.4026 369451.9076 -4119.0700 -4138.4026 LDB: ============= START OF LOAD BALANCING ============== 38.6747 LDB: ============== END OF LOAD BALANCING =============== 38.6748 LDB: =============== DONE WITH MIGRATION ================ 38.6758 LINE MINIMIZER BRACKET: DX 0.000349255 0.000415232 DU -0.233955 0.345067 DUDX -1538.74 -152.588 1501.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 3260 -4214.86 -37.2512 -79.4105 -37.2512 -4331.44 14.7442 -79.4105 14.7442 -3811.95 GPRESSURE: 3260 -4232.08 -40.7399 -79.3671 -38.2955 -4353.04 12.6182 -79.0881 14.5995 -3830.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 3204.8108 4058.6527 5586.8441 12.8591 -111007.1433 4939.4129 0.0000 0.0000 0.0000 -93204.5636 0.0000 -93204.5636 -93204.5636 0.0000 -4119.4186 -4138.5172 369451.9076 -4119.4186 -4138.5172 LINE MINIMIZER BRACKET: DX 0.000349255 4.15232e-05 DU -0.233955 0.00803628 DUDX -1538.74 -152.588 12.4464 PRESSURE: 3261 -4214.57 -37.3491 -79.4065 -37.3491 -4331.24 14.7296 -79.4065 14.7296 -3811.66 GPRESSURE: 3261 -4232.02 -40.858 -79.3344 -38.393 -4352.96 12.5929 -79.0329 14.5272 -3830.33 ENERGY: 3261 3204.7109 4058.5545 5586.8452 12.8586 -111006.9374 4939.3876 0.0000 0.0000 0.0000 -93204.5805 0.0000 -93204.5805 -93204.5805 0.0000 -4119.1571 -4138.4382 369451.9076 -4119.1571 -4138.4382 LINE MINIMIZER BRACKET: DX 9.15268e-06 3.23705e-05 DU -0.00881369 0.01685 DUDX -152.588 -116.226 12.4464 PRESSURE: 3262 -4214.61 -37.3452 -79.4055 -37.3452 -4331.26 14.7253 -79.4055 14.7253 -3811.69 GPRESSURE: 3262 -4232.03 -40.8524 -79.3364 -38.3892 -4352.97 12.5892 -79.0369 14.529 -3830.34 ENERGY: 3262 3204.7208 4058.5643 5586.8451 12.8586 -111006.9618 4939.3901 0.0000 0.0000 0.0000 -93204.5828 0.0000 -93204.5828 -93204.5828 0.0000 -4119.1871 -4138.4501 369451.9076 -4119.1871 -4138.4501 LINE MINIMIZER BRACKET: DX 3.23705e-06 2.91335e-05 DU -0.00229385 0.0191438 DUDX -116.226 -103.368 12.4464 PRESSURE: 3263 -4214.63 -37.3313 -79.4073 -37.3313 -4331.29 14.7326 -79.4073 14.7326 -3811.73 GPRESSURE: 3263 -4232.04 -40.8363 -79.3408 -38.3755 -4352.99 12.5974 -79.0434 14.5411 -3830.36 ENERGY: 3263 3204.7297 4058.5731 5586.8450 12.8587 -111006.9846 4939.3924 0.0000 0.0000 0.0000 -93204.5857 0.0000 -93204.5857 -93204.5857 0.0000 -4119.2151 -4138.4617 369451.9076 -4119.2151 -4138.4617 LINE MINIMIZER BRACKET: DX 2.91335e-06 2.62201e-05 DU -0.00290228 0.0220461 DUDX -103.368 -91.765 12.4464 PRESSURE: 3264 -4214.66 -37.324 -79.4053 -37.324 -4331.31 14.7328 -79.4053 14.7328 -3811.75 GPRESSURE: 3264 -4232.04 -40.8274 -79.3413 -38.3684 -4353 12.5983 -79.0455 14.5457 -3830.37 ENERGY: 3264 3204.7377 4058.5810 5586.8449 12.8587 -111007.0017 4939.3945 0.0000 0.0000 0.0000 -93204.5848 0.0000 -93204.5848 -93204.5848 0.0000 -4119.2366 -4138.4685 369451.9076 -4119.2366 -4138.4685 LINE MINIMIZER BRACKET: DX 2.91335e-06 2.62201e-06 DU -0.00290228 0.000853575 DUDX -103.368 -91.765 -81.3523 PRESSURE: 3265 -4214.63 -37.3313 -79.4073 -37.3313 -4331.29 14.7326 -79.4073 14.7326 -3811.73 GPRESSURE: 3265 -4232.04 -40.8363 -79.3408 -38.3755 -4352.99 12.5974 -79.0434 14.5411 -3830.36 ENERGY: 3265 3204.7297 4058.5731 5586.8450 12.8587 -111006.9846 4939.3924 0.0000 0.0000 0.0000 -93204.5857 0.0000 -93204.5857 -93204.5857 0.0000 -4119.2151 -4138.4617 369451.9076 -4119.2151 -4138.4617 LINE MINIMIZER REDUCING GRADIENT FROM 4236.62 TO 4.23662 PRESSURE: 3266 -4220.8 -36.8081 -77.9364 -36.8081 -4339.18 12.3999 -77.9364 12.3999 -3814.94 GPRESSURE: 3266 -4230.25 -39.1256 -77.7101 -37.0795 -4352.46 10.286 -77.8664 12.8981 -3825.92 ENERGY: 3266 3208.2654 4057.7109 5586.8007 12.8267 -111011.3738 4939.8655 0.0000 0.0000 0.0000 -93205.9046 0.0000 -93205.9046 -93205.9046 0.0000 -4124.9750 -4136.2096 369451.9076 -4124.9750 -4136.2096 PRESSURE: 3267 -4227.26 -36.2678 -76.4264 -36.2678 -4347.5 10.1142 -76.4264 10.1142 -3818.62 GPRESSURE: 3267 -4228.52 -37.3907 -76.0335 -35.7576 -4352.11 8.0136 -76.6451 11.2891 -3821.68 ENERGY: 3267 3212.2589 4056.9922 5586.7601 12.7962 -111015.8926 4940.3767 0.0000 0.0000 0.0000 -93206.7086 0.0000 -93206.7086 -93206.7086 0.0000 -4131.1260 -4134.0994 369451.9076 -4131.1260 -4134.0994 PRESSURE: 3268 -4240.9 -35.1501 -73.3423 -35.1501 -4364.64 5.49685 -73.3423 5.49685 -3826.56 GPRESSURE: 3268 -4225.02 -33.8724 -72.6011 -33.0702 -4351.21 3.39075 -74.1314 7.9925 -3813.01 ENERGY: 3268 3221.6196 4055.9851 5586.6905 12.7398 -111024.7800 4941.5175 0.0000 0.0000 0.0000 -93206.2276 0.0000 -93206.2276 -93206.2276 0.0000 -4144.0347 -4129.7432 369451.9076 -4144.0347 -4129.7432 LINE MINIMIZER BRACKET: DX 0.000398588 0.000797175 DU -0.803939 0.48092 DUDX -2637.21 -1034.29 2183.12 PRESSURE: 3269 -4231.5 -35.9457 -75.4652 -35.9457 -4352.79 8.66459 -75.4652 8.66459 -3820.96 GPRESSURE: 3269 -4227.46 -36.3107 -74.9634 -34.942 -4351.8 6.56761 -75.868 10.2594 -3818.89 ENERGY: 3269 3215.0171 4056.6122 5586.7365 12.7777 -111018.6923 4940.7196 0.0000 0.0000 0.0000 -93206.8293 0.0000 -93206.8293 -93206.8293 0.0000 -4135.0854 -4132.7132 369451.9076 -4135.0854 -4132.7132 LINE MINIMIZER BRACKET: DX 0.000251748 0.000545427 DU -0.120701 0.601621 DUDX -1034.29 -20.0653 2183.12 PRESSURE: 3270 -4232.43 -35.8783 -75.2373 -35.8783 -4353.96 8.36762 -75.2373 8.36762 -3821.51 GPRESSURE: 3270 -4227.22 -36.0778 -74.7123 -34.7682 -4351.74 6.2698 -75.6783 10.0532 -3818.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 3215.6387 4056.5374 5586.7315 12.7738 -111019.3085 4940.7960 0.0000 0.0000 0.0000 -93206.8310 0.0000 -93206.8310 -93206.8310 0.0000 -4135.9667 -4132.4234 369451.9076 -4135.9667 -4132.4234 LINE MINIMIZER BRACKET: DX 5.45427e-05 0.000490884 DU -0.00179098 0.603412 DUDX -20.0653 199.919 2183.12 PRESSURE: 3271 -4232.03 -35.8977 -75.331 -35.8977 -4353.44 8.49533 -75.331 8.49533 -3821.26 GPRESSURE: 3271 -4227.32 -36.1679 -74.8169 -34.8325 -4351.75 6.3975 -75.7556 10.1421 -3818.55 ENERGY: 3271 3215.3707 4056.5692 5586.7337 12.7755 -111019.0334 4940.7631 0.0000 0.0000 0.0000 -93206.8213 0.0000 -93206.8213 -93206.8213 0.0000 -4135.5767 -4132.5371 369451.9076 -4135.5767 -4132.5371 LINE MINIMIZER BRACKET: DX 2.3424e-05 0.000490884 DU -0.00976037 0.603412 DUDX 105.444 199.919 2183.12 PRESSURE: 3272 -4232.43 -35.8783 -75.2373 -35.8783 -4353.96 8.36762 -75.2373 8.36762 -3821.51 GPRESSURE: 3272 -4227.22 -36.0778 -74.7123 -34.7682 -4351.74 6.26979 -75.6783 10.0532 -3818.31 ENERGY: 3272 3215.6387 4056.5374 5586.7315 12.7738 -111019.3085 4940.7960 0.0000 0.0000 0.0000 -93206.8311 0.0000 -93206.8311 -93206.8311 0.0000 -4135.9667 -4132.4234 369451.9076 -4135.9667 -4132.4234 LINE MINIMIZER REDUCING GRADIENT FROM 4312.54 TO 4.31254 PRESSURE: 3273 -4232.33 -38.2489 -77.6018 -38.2489 -4358.12 9.38396 -77.6018 9.38396 -3828.51 GPRESSURE: 3273 -4226.35 -36.8522 -76.0501 -35.8784 -4352.62 7.9655 -77.3783 12.0212 -3822.58 ENERGY: 3273 3216.2305 4054.0498 5586.6916 12.7796 -111019.0741 4941.2274 0.0000 0.0000 0.0000 -93208.0952 0.0000 -93208.0952 -93208.0952 0.0000 -4139.6547 -4133.8497 369451.9076 -4139.6547 -4133.8497 PRESSURE: 3274 -4232.61 -40.6992 -79.9328 -40.6992 -4362.56 10.4485 -79.9328 10.4485 -3835.91 GPRESSURE: 3274 -4225.6 -37.6924 -77.3445 -37.0632 -4353.54 9.70199 -79.0392 14.0235 -3826.97 ENERGY: 3274 3217.2946 4051.7215 5586.6561 12.7887 -111018.9137 4941.6997 0.0000 0.0000 0.0000 -93208.7531 0.0000 -93208.7531 -93208.7531 0.0000 -4143.6928 -4135.3670 369451.9076 -4143.6928 -4135.3670 PRESSURE: 3275 -4233.89 -45.4946 -84.6835 -45.4946 -4372.16 12.4919 -84.6835 12.4919 -3851.56 GPRESSURE: 3275 -4224.01 -39.2454 -80.0087 -39.3034 -4355.36 13.0561 -82.4369 17.9048 -3835.8 ENERGY: 3275 3220.8411 4047.5432 5586.5986 12.8167 -111018.5460 4942.7717 0.0000 0.0000 0.0000 -93207.9747 0.0000 -93207.9747 -93207.9747 0.0000 -4152.5352 -4138.3873 369451.9076 -4152.5352 -4138.3873 LINE MINIMIZER BRACKET: DX 0.000374365 0.000748729 DU -0.657902 0.778327 DUDX -2517.71 -718.49 2896.1 PRESSURE: 3276 -4232.8 -41.6911 -80.8829 -41.6911 -4364.44 10.8845 -80.8829 10.8845 -3839.04 GPRESSURE: 3276 -4225.28 -38.0263 -77.8699 -37.5345 -4353.91 10.4093 -79.7144 14.8387 -3828.79 ENERGY: 3276 3217.8655 4050.8159 5586.6429 12.7934 -111018.8515 4941.9048 0.0000 0.0000 0.0000 -93208.8291 0.0000 -93208.8291 -93208.8291 0.0000 -4145.4250 -4135.9940 369451.9076 -4145.4250 -4135.9940 LINE MINIMIZER BRACKET: DX 0.000153 0.000595729 DU -0.0760334 0.85436 DUDX -718.49 18.133 2896.1 PRESSURE: 3277 -4232.77 -41.591 -80.7865 -41.591 -4364.25 10.8409 -80.7865 10.8409 -3838.72 GPRESSURE: 3277 -4225.31 -37.9914 -77.8169 -37.4869 -4353.87 10.3386 -79.6458 14.7576 -3828.6 ENERGY: 3277 3217.8048 4050.9053 5586.6442 12.7929 -111018.8542 4941.8839 0.0000 0.0000 0.0000 -93208.8232 0.0000 -93208.8232 -93208.8232 0.0000 -4145.2461 -4135.9276 369451.9076 -4145.2461 -4135.9276 LINE MINIMIZER BRACKET: DX 1.53e-05 0.000595729 DU -0.0059333 0.85436 DUDX -55.5941 18.133 2896.1 PRESSURE: 3278 -4232.79 -41.6831 -80.8737 -41.6831 -4364.42 10.8817 -80.8737 10.8817 -3839.01 GPRESSURE: 3278 -4225.29 -38.0251 -77.8648 -37.532 -4353.91 10.404 -79.7083 14.8319 -3828.78 ENERGY: 3278 3217.8594 4050.8248 5586.6430 12.7933 -111018.8536 4941.9027 0.0000 0.0000 0.0000 -93208.8304 0.0000 -93208.8304 -93208.8304 0.0000 -4145.4090 -4135.9893 369451.9076 -4145.4090 -4135.9893 LINE MINIMIZER BRACKET: DX 1.377e-05 1.53e-06 DU -0.0072222 0.00128891 DUDX -55.5941 10.766 18.133 PRESSURE: 3279 -4232.79 -41.6715 -80.8654 -41.6715 -4364.41 10.877 -80.8654 10.877 -3838.98 GPRESSURE: 3279 -4225.29 -38.0195 -77.8607 -37.5251 -4353.9 10.3967 -79.7026 14.8237 -3828.76 ENERGY: 3279 3217.8539 4050.8328 5586.6431 12.7933 -111018.8550 4941.9008 0.0000 0.0000 0.0000 -93208.8310 0.0000 -93208.8310 -93208.8310 0.0000 -4145.3940 -4135.9845 369451.9076 -4145.3940 -4135.9845 LDB: ============= START OF LOAD BALANCING ============== 38.8954 LDB: Largest compute 3900 load 0.023147 is 12.1% of average load 0.191752 LDB: Average compute 0.005157 is 2.7% of average load 0.191752 LDB: TIME 38.8979 LOAD: AVG 0.191752 MAX 0.207349 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3827.91 MB LDB: TIME 38.8997 LOAD: AVG 0.191752 MAX 0.207349 PROXIES: TOTAL 1259 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3827.91 MB LDB: TIME 38.9038 LOAD: AVG 0.191752 MAX 0.201103 PROXIES: TOTAL 1255 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3827.91 MB LDB: ============== END OF LOAD BALANCING =============== 38.9059 LDB: =============== DONE WITH MIGRATION ================ 38.9083 LINE MINIMIZER BRACKET: DX 1.2393e-05 1.377e-06 DU -0.00786974 0.000647534 DUDX -55.5941 4.13434 10.766 LINE MINIMIZER REDUCING GRADIENT FROM 3614.98 TO 3.61498 Info: useSync: 1 useProxySync: 0 PRESSURE: 3280 -4224.04 -41.3907 -80.9279 -41.3907 -4355.37 10.0952 -80.9279 10.0952 -3828.95 GPRESSURE: 3280 -4223.15 -37.7592 -77.5796 -37.7477 -4349.71 9.21855 -79.637 14.0047 -3825.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 3214.9604 4047.3381 5586.5976 12.7962 -111013.7285 4941.9545 0.0000 0.0000 0.0000 -93210.0817 0.0000 -93210.0817 -93210.0817 0.0000 -4136.1205 -4132.6266 369451.9076 -4136.1205 -4132.6266 PRESSURE: 3281 -4215.52 -41.1436 -80.971 -41.1436 -4346.53 9.31844 -80.971 9.31844 -3819.11 GPRESSURE: 3281 -4221.02 -37.5287 -77.273 -37.9933 -4345.51 8.03691 -79.5475 13.1817 -3821.23 ENERGY: 3281 3212.4145 4043.9800 5586.5567 12.8029 -111008.5866 4942.0398 0.0000 0.0000 0.0000 -93210.7926 0.0000 -93210.7926 -93210.7926 0.0000 -4127.0557 -4129.2565 369451.9076 -4127.0557 -4129.2565 PRESSURE: 3282 -4199.18 -40.5812 -80.967 -40.5812 -4329.42 7.81831 -80.967 7.81831 -3800.36 GPRESSURE: 3282 -4216.8 -36.9806 -76.5595 -38.3958 -4337.08 5.71222 -79.2617 11.5589 -3813.88 ENERGY: 3282 3208.3661 4037.6734 5586.4887 12.8281 -110998.3542 4942.3084 0.0000 0.0000 0.0000 -93210.6895 0.0000 -93210.6895 -93210.6895 0.0000 -4109.6528 -4122.5850 369451.9076 -4109.6528 -4122.5850 LINE MINIMIZER BRACKET: DX 0.000411559 0.000823118 DU -0.710913 0.103138 DUDX -2355.45 -1093.87 1437.35 PRESSURE: 3283 -4208.06 -40.8765 -80.9852 -40.8765 -4338.78 8.66788 -80.9852 8.66788 -3810.58 GPRESSURE: 3283 -4219.11 -37.2708 -76.9721 -38.1613 -4341.76 7.02004 -79.4376 12.4815 -3817.93 ENERGY: 3283 3210.4262 4041.0832 5586.5239 12.8123 -111003.9998 4942.1440 0.0000 0.0000 0.0000 -93211.0102 0.0000 -93211.0102 -93211.0102 0.0000 -4119.1414 -4126.2664 369451.9076 -4119.1414 -4126.2664 LINE MINIMIZER BRACKET: DX 0.000369261 0.000453857 DU -0.217509 0.320647 DUDX -1093.87 40.5252 1437.35 PRESSURE: 3284 -4208.8 -40.8977 -80.9829 -40.8977 -4339.54 8.73279 -80.9829 8.73279 -3811.41 GPRESSURE: 3284 -4219.31 -37.2914 -77.0006 -38.1391 -4342.12 7.12119 -79.4479 12.5524 -3818.25 ENERGY: 3284 3210.6124 4041.3680 5586.5270 12.8112 -111004.4516 4942.1324 0.0000 0.0000 0.0000 -93211.0006 0.0000 -93211.0006 -93211.0006 0.0000 -4119.9174 -4126.5582 369451.9076 -4119.9174 -4126.5582 LINE MINIMIZER BRACKET: DX 3.69261e-05 0.000453857 DU -0.00959966 0.320647 DUDX -73.0147 40.5252 1437.35 PRESSURE: 3285 -4208.13 -40.8783 -80.9828 -40.8783 -4338.85 8.6756 -80.9828 8.6756 -3810.67 GPRESSURE: 3285 -4219.12 -37.2724 -76.9726 -38.1587 -4341.79 7.03156 -79.4363 12.49 -3817.96 ENERGY: 3285 3210.4447 4041.1117 5586.5242 12.8122 -111004.0430 4942.1428 0.0000 0.0000 0.0000 -93211.0075 0.0000 -93211.0075 -93211.0075 0.0000 -4119.2169 -4126.2935 369451.9076 -4119.2169 -4126.2935 LINE MINIMIZER BRACKET: DX 3.69261e-06 0.000453857 DU -0.00267842 0.320647 DUDX 29.1543 40.5252 1437.35 PRESSURE: 3286 -4208.06 -40.8765 -80.9852 -40.8765 -4338.78 8.66788 -80.9852 8.66788 -3810.58 GPRESSURE: 3286 -4219.11 -37.2708 -76.9721 -38.1613 -4341.76 7.02003 -79.4376 12.4815 -3817.93 ENERGY: 3286 3210.4262 4041.0832 5586.5239 12.8123 -111003.9998 4942.1440 0.0000 0.0000 0.0000 -93211.0102 0.0000 -93211.0102 -93211.0102 0.0000 -4119.1414 -4126.2664 369451.9076 -4119.1414 -4126.2664 LINE MINIMIZER REDUCING GRADIENT FROM 3093.57 TO 3.09357 PRESSURE: 3287 -4213.2 -40.5092 -80.3345 -40.5092 -4344.1 8.87918 -80.3345 8.87918 -3811.2 GPRESSURE: 3287 -4219.91 -37.6326 -76.9384 -38.4642 -4343.26 6.92986 -79.5283 12.6642 -3815.91 ENERGY: 3287 3211.7093 4039.5694 5586.4827 12.8016 -111005.2424 4942.5387 0.0000 0.0000 0.0000 -93212.1406 0.0000 -93212.1406 -93212.1406 0.0000 -4122.8319 -4126.3592 369451.9076 -4122.8319 -4126.3592 PRESSURE: 3288 -4218.49 -40.1374 -79.7077 -40.1374 -4349.68 9.06211 -79.7077 9.06211 -3811.95 GPRESSURE: 3288 -4220.67 -37.9829 -76.9234 -38.7568 -4344.84 6.80738 -79.633 12.8206 -3813.83 ENERGY: 3288 3213.2683 4038.1682 5586.4455 12.7928 -111006.4738 4942.9583 0.0000 0.0000 0.0000 -93212.8409 0.0000 -93212.8409 -93212.8409 0.0000 -4126.7054 -4126.4453 369451.9076 -4126.7054 -4126.4453 PRESSURE: 3289 -4229.67 -39.4166 -78.4605 -39.4166 -4361.37 9.42991 -78.4605 9.42991 -3814.1 GPRESSURE: 3289 -4222.21 -38.7013 -76.879 -39.3506 -4347.99 6.56208 -79.8252 13.1267 -3809.73 ENERGY: 3289 3217.2137 4035.7031 5586.3830 12.7805 -111008.9462 4943.8736 0.0000 0.0000 0.0000 -93212.9922 0.0000 -93212.9922 -93212.9922 0.0000 -4135.0456 -4126.6409 369451.9076 -4135.0456 -4126.6409 PRESSURE: 3290 -4254.25 -37.8943 -75.8362 -37.8943 -4386.91 10.0806 -75.8362 10.0806 -3821.02 GPRESSURE: 3290 -4225.2 -40.005 -76.5668 -40.3857 -4354.26 5.96566 -79.9877 13.6161 -3801.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 3228.4211 4032.1225 5586.3062 12.7777 -111013.9001 4946.0205 0.0000 0.0000 0.0000 -93208.2520 0.0000 -93208.2520 -93208.2520 0.0000 -4154.0620 -4127.0749 369451.9076 -4154.0620 -4127.0749 LINE MINIMIZER BRACKET: DX 0.000858946 0.00171789 DU -0.151353 4.74021 DUDX -1163.62 771.831 4665.02 PRESSURE: 3291 -4225 -39.7179 -78.9717 -39.7179 -4356.49 9.28736 -78.9717 9.28736 -3813.13 GPRESSURE: 3291 -4221.56 -38.4174 -76.9053 -39.1194 -4346.68 6.66862 -79.7568 13.0094 -3811.4 ENERGY: 3291 3215.4744 4036.6522 5586.4065 12.7847 -111007.9258 4943.4886 0.0000 0.0000 0.0000 -93213.1194 0.0000 -93213.1194 -93213.1194 0.0000 -4131.5422 -4126.5448 369451.9076 -4131.5422 -4126.5448 LINE MINIMIZER BRACKET: DX 0.000509297 0.000349649 DU -0.278474 0.127122 DUDX -1163.62 -16.5541 771.831 PRESSURE: 3292 -4225.48 -39.6814 -78.9262 -39.6814 -4356.98 9.29699 -78.9262 9.29699 -3813.22 GPRESSURE: 3292 -4221.63 -38.4402 -76.9083 -39.1362 -4346.82 6.65341 -79.7699 13.0159 -3811.23 ENERGY: 3292 3215.6401 4036.5540 5586.4040 12.7842 -111008.0339 4943.5263 0.0000 0.0000 0.0000 -93213.1253 0.0000 -93213.1253 -93213.1253 0.0000 -4131.8932 -4126.5605 369451.9076 -4131.8932 -4126.5605 LINE MINIMIZER BRACKET: DX 3.49649e-05 0.000314684 DU -0.00591461 0.133036 DUDX -16.5541 62.2481 771.831 PRESSURE: 3293 -4225.4 -39.6855 -78.9275 -39.6855 -4356.91 9.29479 -78.9275 9.29479 -3813.21 GPRESSURE: 3293 -4221.61 -38.4362 -76.9029 -39.1333 -4346.8 6.6546 -79.7633 13.0143 -3811.25 ENERGY: 3293 3215.6178 4036.5671 5586.4044 12.7842 -111008.0148 4943.5212 0.0000 0.0000 0.0000 -93213.1200 0.0000 -93213.1200 -93213.1200 0.0000 -4131.8410 -4126.5535 369451.9076 -4131.8410 -4126.5535 LINE MINIMIZER BRACKET: DX 4.70276e-06 0.000314684 DU -0.00525108 0.133036 DUDX 51.638 62.2481 771.831 PRESSURE: 3294 -4225.48 -39.6814 -78.9262 -39.6814 -4356.98 9.29699 -78.9262 9.29699 -3813.22 GPRESSURE: 3294 -4221.63 -38.4402 -76.9083 -39.1362 -4346.82 6.65342 -79.7699 13.0159 -3811.23 ENERGY: 3294 3215.6401 4036.5540 5586.4040 12.7842 -111008.0339 4943.5263 0.0000 0.0000 0.0000 -93213.1253 0.0000 -93213.1253 -93213.1253 0.0000 -4131.8932 -4126.5605 369451.9076 -4131.8932 -4126.5605 LINE MINIMIZER REDUCING GRADIENT FROM 3921.68 TO 3.92168 PRESSURE: 3295 -4244.42 -40.8937 -80.0434 -40.8937 -4374.77 10.0929 -80.0434 10.0929 -3843.42 GPRESSURE: 3295 -4225.68 -40.5254 -77.8166 -40.7318 -4350.39 8.36018 -80.0704 14.1972 -3822.85 ENERGY: 3295 3220.9062 4037.7060 5586.2865 12.7820 -111017.1748 4944.5652 0.0000 0.0000 0.0000 -93214.9289 0.0000 -93214.9289 -93214.9289 0.0000 -4154.2029 -4132.9712 369451.9076 -4154.2029 -4132.9712 PRESSURE: 3296 -4264.43 -42.0423 -81.1109 -42.0423 -4393.64 10.8309 -81.1109 10.8309 -3874.66 GPRESSURE: 3296 -4229.82 -42.5333 -78.6345 -42.2375 -4354.15 9.99287 -80.2917 15.3013 -3834.56 ENERGY: 3296 3227.6619 4039.3866 5586.1883 12.7870 -111026.3807 4945.7262 0.0000 0.0000 0.0000 -93214.6307 0.0000 -93214.6307 -93214.6307 0.0000 -4177.5761 -4139.5079 369451.9076 -4177.5761 -4139.5079 LINE MINIMIZER BRACKET: DX 0.000743202 0.000743202 DU -1.80362 0.298201 DUDX -3921.68 -1043.82 1843.49 PRESSURE: 3297 -4251.55 -41.3176 -80.4176 -41.3176 -4381.43 10.3409 -80.4176 10.3409 -3854.6 GPRESSURE: 3297 -4227.19 -41.2603 -78.1049 -41.2896 -4351.69 8.93326 -80.1422 14.5761 -3827.08 ENERGY: 3297 3223.1741 4038.2520 5586.2488 12.7830 -111020.4949 4944.9702 0.0000 0.0000 0.0000 -93215.0667 0.0000 -93215.0667 -93215.0667 0.0000 -4162.5249 -4135.3183 369451.9076 -4162.5249 -4135.3183 LINE MINIMIZER BRACKET: DX 0.000268422 0.000474781 DU -0.137795 0.435996 DUDX -1043.82 -2.08371 1843.49 LINE MINIMIZER REDUCING GRADIENT FROM 4033.47 TO 4.03347 PRESSURE: 3298 -4249.51 -40.5624 -80.059 -40.5624 -4376.12 10.6513 -80.059 10.6513 -3848.09 GPRESSURE: 3298 -4227.17 -41.2057 -77.9746 -41.31 -4349.64 8.79998 -79.5772 13.8997 -3821.47 ENERGY: 3298 3222.2884 4039.1946 5586.1883 12.7584 -111021.8599 4945.1373 0.0000 0.0000 0.0000 -93216.2930 0.0000 -93216.2930 -93216.2930 0.0000 -4157.9057 -4132.7598 369451.9076 -4157.9057 -4132.7598 PRESSURE: 3299 -4247.65 -39.7839 -79.6868 -39.7839 -4370.9 11.0753 -79.6868 11.0753 -3841.88 GPRESSURE: 3299 -4227.07 -41.1278 -77.8269 -41.3026 -4347.44 8.77588 -78.9838 13.3254 -3815.92 ENERGY: 3299 3221.7744 4040.2653 5586.1321 12.7370 -111023.1610 4945.3346 0.0000 0.0000 0.0000 -93216.9176 0.0000 -93216.9176 -93216.9176 0.0000 -4153.4738 -4130.1416 369451.9076 -4153.4738 -4130.1416 PRESSURE: 3300 -4244.8 -38.2212 -78.9423 -38.2212 -4361.2 11.8956 -78.9423 11.8956 -3830.33 GPRESSURE: 3300 -4226.98 -40.9654 -77.5005 -41.2793 -4343.09 8.6713 -77.7739 12.1184 -3804.91 TIMING: 3300 CPU: 37.1563, 0.011385/step Wall: 37.1563, 0.011385/step, 0.00221375 hours remaining, 3827.906250 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: 3300 3221.8632 4042.7907 5586.0329 12.7041 -111025.8309 4945.8215 0.0000 0.0000 0.0000 -93216.6184 0.0000 -93216.6184 -93216.6184 0.0000 -4145.4419 -4124.9940 369451.9076 -4145.4419 -4124.9940 LINE MINIMIZER BRACKET: DX 0.000367519 0.000735038 DU -0.624616 0.29921 DUDX -2589.12 -1143.12 1755.21 PRESSURE: 3301 -4246.45 -39.2309 -79.4016 -39.2309 -4367.24 11.3922 -79.4016 11.3922 -3837.46 GPRESSURE: 3301 -4227.01 -41.0917 -77.6982 -41.3179 -4345.86 8.7547 -78.531 12.8965 -3811.82 ENERGY: 3301 3221.6337 4041.1369 5586.0935 12.7234 -111024.1355 4945.4996 0.0000 0.0000 0.0000 -93217.0484 0.0000 -93217.0484 -93217.0484 0.0000 -4150.3840 -4128.2299 369451.9076 -4150.3840 -4128.2299 LINE MINIMIZER BRACKET: DX 0.000271011 0.000464027 DU -0.130753 0.429963 DUDX -1143.12 -75.5245 1755.21 PRESSURE: 3302 -4246.27 -39.137 -79.3442 -39.137 -4366.64 11.4266 -79.3442 11.4266 -3836.73 GPRESSURE: 3302 -4227.01 -41.0862 -77.6684 -41.3213 -4345.61 8.72946 -78.4449 12.8032 -3811.13 ENERGY: 3302 3221.6299 4041.2931 5586.0871 12.7212 -111024.3145 4945.5296 0.0000 0.0000 0.0000 -93217.0536 0.0000 -93217.0536 -93217.0536 0.0000 -4149.8816 -4127.9163 369451.9076 -4149.8816 -4127.9163 LINE MINIMIZER BRACKET: DX 4.64027e-05 0.000417624 DU -0.00520519 0.435168 DUDX -75.5245 107.399 1755.21 PRESSURE: 3303 -4246.31 -39.1554 -79.3621 -39.1554 -4366.79 11.42 -79.3621 11.42 -3836.91 GPRESSURE: 3303 -4227.01 -41.0832 -77.6792 -41.3161 -4345.68 8.73837 -78.4703 12.8277 -3811.3 ENERGY: 3303 3221.6303 4041.2547 5586.0887 12.7217 -111024.2719 4945.5222 0.0000 0.0000 0.0000 -93217.0542 0.0000 -93217.0542 -93217.0542 0.0000 -4150.0052 -4127.9941 369451.9076 -4150.0052 -4127.9941 LINE MINIMIZER BRACKET: DX 3.50543e-05 1.13484e-05 DU -0.00584734 0.000642142 DUDX -75.5245 62.6622 107.399 PRESSURE: 3304 -4246.33 -39.1645 -79.3679 -39.1645 -4366.85 11.4176 -79.3679 11.4176 -3836.99 GPRESSURE: 3304 -4227 -41.0834 -77.6821 -41.3153 -4345.7 8.74216 -78.4787 12.8389 -3811.37 ENERGY: 3304 3221.6305 4041.2385 5586.0894 12.7220 -111024.2531 4945.5191 0.0000 0.0000 0.0000 -93217.0536 0.0000 -93217.0536 -93217.0536 0.0000 -4150.0566 -4128.0263 369451.9076 -4150.0566 -4128.0263 LINE MINIMIZER BRACKET: DX 4.7862e-06 1.13484e-05 DU -0.0006707 0.000642142 DUDX 43.7934 62.6622 107.399 PRESSURE: 3305 -4246.31 -39.1554 -79.3621 -39.1554 -4366.79 11.42 -79.3621 11.42 -3836.91 GPRESSURE: 3305 -4227.01 -41.0832 -77.6792 -41.3161 -4345.68 8.73838 -78.4703 12.8277 -3811.3 ENERGY: 3305 3221.6303 4041.2547 5586.0887 12.7217 -111024.2719 4945.5222 0.0000 0.0000 0.0000 -93217.0542 0.0000 -93217.0542 -93217.0542 0.0000 -4150.0052 -4127.9940 369451.9076 -4150.0052 -4127.9940 LINE MINIMIZER REDUCING GRADIENT FROM 3300.58 TO 3.30058 PRESSURE: 3306 -4235.92 -38.3976 -78.7003 -38.3976 -4358.56 11.1197 -78.7003 11.1197 -3826.24 GPRESSURE: 3306 -4226.16 -40.8156 -78.1553 -40.8364 -4348.48 8.61921 -79.0614 11.8471 -3811.6 ENERGY: 3306 3217.3791 4042.7030 5586.0517 12.7201 -111022.5643 4945.6270 0.0000 0.0000 0.0000 -93218.0833 0.0000 -93218.0833 -93218.0833 0.0000 -4140.2405 -4128.7480 369451.9076 -4140.2405 -4128.7480 PRESSURE: 3307 -4225.77 -37.6886 -78.0586 -37.6886 -4350.6 10.8025 -78.0586 10.8025 -3815.8 GPRESSURE: 3307 -4225.36 -40.5975 -78.6482 -40.4019 -4351.37 8.48141 -79.6639 10.8501 -3811.92 ENERGY: 3307 3213.4614 4044.2605 5586.0179 12.7210 -111020.8908 4945.7565 0.0000 0.0000 0.0000 -93218.6735 0.0000 -93218.6735 -93218.6735 0.0000 -4130.7247 -4129.5474 369451.9076 -4130.7247 -4129.5474 PRESSURE: 3308 -4206.23 -36.2329 -76.702 -36.2329 -4335.39 10.2135 -76.702 10.2135 -3795.61 GPRESSURE: 3308 -4223.9 -40.1144 -79.5456 -39.4852 -4357.23 8.2329 -80.7896 8.88182 -3812.63 ENERGY: 3308 3206.6265 4047.7028 5585.9599 12.7305 -111017.6199 4946.0915 0.0000 0.0000 0.0000 -93218.5087 0.0000 -93218.5087 -93218.5087 0.0000 -4112.4115 -4131.2545 369451.9076 -4112.4115 -4131.2545 LINE MINIMIZER BRACKET: DX 0.000395704 0.000791408 DU -0.590135 0.164738 DUDX -2122.26 -942.969 1418.72 PRESSURE: 3309 -4217.65 -37.0991 -77.51 -37.0991 -4344.29 10.5625 -77.51 10.5625 -3807.43 GPRESSURE: 3309 -4224.75 -40.4066 -79.0247 -40.0362 -4353.78 8.38464 -80.1327 10.0457 -3812.21 ENERGY: 3309 3210.5006 4045.6176 5585.9926 12.7237 -111019.5530 4945.8814 0.0000 0.0000 0.0000 -93218.8371 0.0000 -93218.8371 -93218.8371 0.0000 -4123.1230 -4130.2442 369451.9076 -4123.1230 -4130.2442 LINE MINIMIZER BRACKET: DX 0.000324149 0.000467259 DU -0.163639 0.328377 DUDX -942.969 23.7556 1418.72 PRESSURE: 3310 -4218.44 -37.1572 -77.5644 -37.1572 -4344.9 10.5751 -77.5644 10.5751 -3808.23 GPRESSURE: 3310 -4224.79 -40.4255 -78.9853 -40.0721 -4353.52 8.38333 -80.0857 10.1148 -3812.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 3210.7866 4045.4786 5585.9950 12.7233 -111019.6675 4945.8681 0.0000 0.0000 0.0000 -93218.8158 0.0000 -93218.8158 -93218.8158 0.0000 -4123.8565 -4130.1535 369451.9076 -4123.8565 -4130.1535 LINE MINIMIZER BRACKET: DX 3.24149e-05 0.000467259 DU -0.021347 0.328377 DUDX -72.9429 23.7556 1418.72 PRESSURE: 3311 -4217.73 -37.1049 -77.5181 -37.1049 -4344.35 10.5616 -77.5181 10.5616 -3807.51 GPRESSURE: 3311 -4224.75 -40.4085 -79.0231 -40.0399 -4353.75 8.38218 -80.1306 10.0503 -3812.2 ENERGY: 3311 3210.5291 4045.6037 5585.9928 12.7237 -111019.5614 4945.8800 0.0000 0.0000 0.0000 -93218.8320 0.0000 -93218.8320 -93218.8320 0.0000 -4123.1930 -4130.2318 369451.9076 -4123.1930 -4130.2318 LINE MINIMIZER BRACKET: DX 3.24149e-06 0.000467259 DU -0.00510051 0.328377 DUDX 14.0827 23.7556 1418.72 PRESSURE: 3312 -4217.65 -37.0991 -77.51 -37.0991 -4344.29 10.5625 -77.51 10.5625 -3807.43 GPRESSURE: 3312 -4224.75 -40.4066 -79.0247 -40.0362 -4353.78 8.38464 -80.1327 10.0458 -3812.21 ENERGY: 3312 3210.5006 4045.6176 5585.9926 12.7237 -111019.5530 4945.8814 0.0000 0.0000 0.0000 -93218.8371 0.0000 -93218.8371 -93218.8371 0.0000 -4123.1230 -4130.2442 369451.9076 -4123.1230 -4130.2442 LINE MINIMIZER REDUCING GRADIENT FROM 3478.3 TO 3.4783 PRESSURE: 3313 -4212.79 -37.7498 -75.975 -37.7498 -4337.94 10.1882 -75.975 10.1882 -3804.47 GPRESSURE: 3313 -4223.59 -40.9633 -77.859 -40.0229 -4350.59 8.9282 -78.751 9.92438 -3814.03 ENERGY: 3313 3208.8098 4047.7167 5585.9484 12.7325 -111021.2739 4946.1403 0.0000 0.0000 0.0000 -93219.9262 0.0000 -93219.9262 -93219.9262 0.0000 -4118.3998 -4129.4033 369451.9076 -4118.3998 -4129.4033 PRESSURE: 3314 -4208.1 -38.415 -74.3909 -38.415 -4331.84 9.82142 -74.3909 9.82142 -3801.72 GPRESSURE: 3314 -4222.41 -41.529 -76.6375 -40.0177 -4347.43 9.47885 -77.3131 9.8076 -3815.86 ENERGY: 3314 3207.4571 4049.9310 5585.9083 12.7442 -111022.9896 4946.4264 0.0000 0.0000 0.0000 -93220.5225 0.0000 -93220.5225 -93220.5225 0.0000 -4113.8880 -4128.5668 369451.9076 -4113.8880 -4128.5668 PRESSURE: 3315 -4199.35 -39.7875 -71.3574 -39.7875 -4320.31 9.00236 -71.3574 9.00236 -3796.9 GPRESSURE: 3315 -4220.05 -42.6854 -74.3011 -40.028 -4341.17 10.4788 -74.5501 9.46882 -3819.56 ENERGY: 3315 3205.7664 4054.7059 5585.8407 12.7762 -111026.4268 4947.0821 0.0000 0.0000 0.0000 -93220.2555 0.0000 -93220.2555 -93220.2555 0.0000 -4105.5178 -4126.9248 369451.9076 -4105.5178 -4126.9248 LINE MINIMIZER BRACKET: DX 0.000378222 0.000756445 DU -0.596283 0.266971 DUDX -2211.46 -943.381 1596.82 PRESSURE: 3316 -4204.83 -38.8927 -73.2463 -38.8927 -4327.54 9.54335 -73.2463 9.54335 -3799.82 GPRESSURE: 3316 -4221.56 -41.9328 -75.75 -40.002 -4345.14 9.86533 -76.269 9.70654 -3817.15 ENERGY: 3316 3206.6853 4051.6150 5585.8818 12.7545 -111024.2273 4946.6520 0.0000 0.0000 0.0000 -93220.6386 0.0000 -93220.6386 -93220.6386 0.0000 -4110.7289 -4127.9518 369451.9076 -4110.7289 -4127.9518 LINE MINIMIZER BRACKET: DX 0.000275249 0.000481196 DU -0.116133 0.383104 DUDX -943.381 -19.7452 1596.82 PRESSURE: 3317 -4204.28 -38.9947 -73.0746 -38.9947 -4326.84 9.49044 -73.0746 9.49044 -3799.53 GPRESSURE: 3317 -4221.42 -42.0218 -75.6226 -40.0181 -4344.79 9.92773 -76.1142 9.68379 -3817.41 ENERGY: 3317 3206.5688 4051.9157 5585.8774 12.7565 -111024.4693 4946.6929 0.0000 0.0000 0.0000 -93220.6580 0.0000 -93220.6580 -93220.6580 0.0000 -4110.2152 -4127.8713 369451.9076 -4110.2152 -4127.8713 LINE MINIMIZER BRACKET: DX 4.81196e-05 0.000433076 DU -0.0194042 0.402508 DUDX -19.7452 141.749 1596.82 PRESSURE: 3318 -4204.35 -38.9804 -73.098 -38.9804 -4326.93 9.49755 -73.098 9.49755 -3799.56 GPRESSURE: 3318 -4221.43 -42.0093 -75.6403 -40.0151 -4344.84 9.91947 -76.1352 9.6868 -3817.37 ENERGY: 3318 3206.5836 4051.8765 5585.8780 12.7562 -111024.4381 4946.6876 0.0000 0.0000 0.0000 -93220.6562 0.0000 -93220.6562 -93220.6562 0.0000 -4110.2821 -4127.8821 369451.9076 -4110.2821 -4127.8821 LINE MINIMIZER BRACKET: DX 6.25772e-06 0.000433076 DU -0.0017964 0.402508 DUDX 120.737 141.749 1596.82 PRESSURE: 3319 -4204.28 -38.9947 -73.0746 -38.9947 -4326.84 9.49044 -73.0746 9.49044 -3799.53 GPRESSURE: 3319 -4221.42 -42.0218 -75.6227 -40.0181 -4344.79 9.92772 -76.1142 9.6838 -3817.41 ENERGY: 3319 3206.5688 4051.9157 5585.8774 12.7565 -111024.4693 4946.6929 0.0000 0.0000 0.0000 -93220.6580 0.0000 -93220.6580 -93220.6580 0.0000 -4110.2152 -4127.8713 369451.9076 -4110.2152 -4127.8713 LINE MINIMIZER REDUCING GRADIENT FROM 3474.83 TO 3.47483 PRESSURE: 3320 -4211.52 -39.936 -75.1179 -39.936 -4332.78 11.154 -75.1179 11.154 -3802.06 GPRESSURE: 3320 -4224.19 -42.4621 -77.2058 -39.8588 -4345.5 12.0216 -76.9597 11.3962 -3816.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 3208.6110 4054.1041 5585.8419 12.7749 -111029.9522 4946.9482 0.0000 0.0000 0.0000 -93221.6722 0.0000 -93221.6722 -93221.6722 0.0000 -4115.4542 -4128.6426 369451.9076 -4115.4542 -4128.6426 PRESSURE: 3321 -4219.09 -40.8624 -77.1143 -40.8624 -4339.05 12.8561 -77.1143 12.8561 -3804.95 GPRESSURE: 3321 -4227.08 -42.8883 -78.7388 -39.6838 -4346.33 14.1476 -77.748 13.1406 -3815.22 ENERGY: 3321 3210.9595 4056.4021 5585.8102 12.7955 -111035.5554 4947.2327 0.0000 0.0000 0.0000 -93222.3554 0.0000 -93222.3554 -93222.3554 0.0000 -4121.0300 -4129.5420 369451.9076 -4121.0300 -4129.5420 PRESSURE: 3322 -4234.79 -42.6994 -81.0799 -42.6994 -4352.17 16.3066 -81.0799 16.3066 -3811.17 GPRESSURE: 3322 -4232.79 -43.72 -81.7476 -39.3054 -4347.96 18.426 -79.2709 16.6608 -3812.97 ENERGY: 3322 3216.5761 4061.3273 5585.7587 12.8433 -111046.6652 4947.8920 0.0000 0.0000 0.0000 -93222.2679 0.0000 -93222.2679 -93222.2679 0.0000 -4132.7102 -4131.2420 369451.9076 -4132.7102 -4131.2420 LINE MINIMIZER BRACKET: DX 0.00036704 0.000734079 DU -0.683168 0.0875026 DUDX -2273.85 -1071.34 1340.18 PRESSURE: 3323 -4226 -41.698 -78.9292 -41.698 -4344.88 14.4127 -78.9292 14.4127 -3807.68 GPRESSURE: 3323 -4229.6 -43.2719 -80.1289 -39.5239 -4347.09 16.0787 -78.4679 14.7306 -3814.25 ENERGY: 3323 3213.3348 4058.5638 5585.7851 12.8159 -111040.5589 4947.5142 0.0000 0.0000 0.0000 -93222.5449 0.0000 -93222.5449 -93222.5449 0.0000 -4126.1865 -4130.3115 369451.9076 -4126.1865 -4130.3115 LINE MINIMIZER BRACKET: DX 0.00033029 0.000403789 DU -0.189567 0.27707 DUDX -1071.34 12.7819 1340.18 PRESSURE: 3324 -4225.31 -41.6044 -78.7431 -41.6044 -4344.28 14.2638 -78.7431 14.2638 -3807.39 GPRESSURE: 3324 -4229.35 -43.2248 -79.9849 -39.5305 -4347.01 15.8925 -78.3918 14.5779 -3814.33 ENERGY: 3324 3213.0861 4058.3437 5585.7875 12.8138 -111040.0543 4947.4850 0.0000 0.0000 0.0000 -93222.5383 0.0000 -93222.5383 -93222.5383 0.0000 -4125.6588 -4130.2305 369451.9076 -4125.6588 -4130.2305 LINE MINIMIZER BRACKET: DX 3.3029e-05 0.000403789 DU -0.00666891 0.27707 DUDX -95.7021 12.7819 1340.18 PRESSURE: 3325 -4225.92 -41.6882 -78.9098 -41.6882 -4344.82 14.3991 -78.9098 14.3991 -3807.64 GPRESSURE: 3325 -4229.56 -43.2668 -80.1138 -39.5241 -4347.09 16.0615 -78.4595 14.7166 -3814.24 ENERGY: 3325 3213.3098 4058.5418 5585.7854 12.8157 -111040.5027 4947.5113 0.0000 0.0000 0.0000 -93222.5387 0.0000 -93222.5387 -93222.5387 0.0000 -4126.1277 -4130.2976 369451.9076 -4126.1277 -4130.2976 LINE MINIMIZER BRACKET: DX 3.3029e-06 0.000403789 DU -0.00619836 0.27707 DUDX 1.90704 12.7819 1340.18 PRESSURE: 3326 -4226 -41.698 -78.9292 -41.698 -4344.88 14.4127 -78.9292 14.4127 -3807.68 GPRESSURE: 3326 -4229.6 -43.2719 -80.1289 -39.5239 -4347.09 16.0788 -78.4679 14.7306 -3814.25 ENERGY: 3326 3213.3348 4058.5638 5585.7851 12.8159 -111040.5589 4947.5142 0.0000 0.0000 0.0000 -93222.5449 0.0000 -93222.5449 -93222.5449 0.0000 -4126.1865 -4130.3115 369451.9076 -4126.1865 -4130.3115 LINE MINIMIZER REDUCING GRADIENT FROM 3486.71 TO 3.48671 PRESSURE: 3327 -4227.2 -41.2262 -77.8655 -41.2262 -4346.73 13.9627 -77.8655 13.9627 -3811.96 GPRESSURE: 3327 -4229.69 -42.7977 -79.1012 -38.6038 -4348.24 15.7327 -76.9449 13.6868 -3816.02 ENERGY: 3327 3213.6918 4058.9647 5585.7587 12.8405 -111042.5511 4947.6796 0.0000 0.0000 0.0000 -93223.6158 0.0000 -93223.6158 -93223.6158 0.0000 -4128.6316 -4131.3150 369451.9076 -4128.6316 -4131.3150 PRESSURE: 3328 -4228.61 -40.7487 -76.8178 -40.7487 -4348.97 13.4911 -76.8178 13.4911 -3816.59 GPRESSURE: 3328 -4229.78 -42.3131 -78.0887 -37.6773 -4349.55 15.355 -75.4368 12.6143 -3817.96 ENERGY: 3328 3214.3350 4059.4608 5585.7354 12.8671 -111044.6570 4947.8744 0.0000 0.0000 0.0000 -93224.3843 0.0000 -93224.3843 -93224.3843 0.0000 -4131.3905 -4132.4329 369451.9076 -4131.3905 -4132.4329 PRESSURE: 3329 -4231.75 -39.7767 -74.7372 -39.7767 -4353.85 12.5905 -74.7372 12.5905 -3826.13 GPRESSURE: 3329 -4229.71 -41.3227 -76.0608 -35.8072 -4351.97 14.6276 -72.4106 10.5037 -3821.53 ENERGY: 3329 3216.4800 4060.7386 5585.6985 12.9260 -111048.6327 4948.3550 0.0000 0.0000 0.0000 -93224.4347 0.0000 -93224.4347 -93224.4347 0.0000 -4137.2441 -4134.4046 369451.9076 -4137.2441 -4134.4046 PRESSURE: 3330 -4240.48 -37.7226 -70.4733 -37.7226 -4366.18 10.7051 -70.4733 10.7051 -3847.97 GPRESSURE: 3330 -4229.67 -39.2191 -71.8262 -31.9475 -4356.85 13.0183 -66.1943 6.10429 -3829.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 3224.2093 4064.4373 5585.6633 13.0676 -111056.8482 4949.6984 0.0000 0.0000 0.0000 -93219.7724 0.0000 -93219.7724 -93219.7724 0.0000 -4151.5418 -4138.5452 369451.9076 -4151.5418 -4138.5452 LINE MINIMIZER BRACKET: DX 0.000735508 0.00147102 DU -0.0503914 4.66222 DUDX -1282.04 929.361 5381 PRESSURE: 3331 -4230.22 -40.2026 -75.7123 -40.2026 -4351.49 12.9658 -75.7123 12.9658 -3821.65 GPRESSURE: 3331 -4229.78 -41.7584 -77.0148 -36.6511 -4350.85 14.9269 -73.8293 11.4467 -3819.92 ENERGY: 3331 3215.3386 4060.0962 5585.7141 12.8976 -111046.8090 4948.1159 0.0000 0.0000 0.0000 -93224.6466 0.0000 -93224.6466 -93224.6466 0.0000 -4134.4507 -4133.5190 369451.9076 -4134.4507 -4133.5190 LINE MINIMIZER BRACKET: DX 0.000393003 0.000342505 DU -0.262324 0.211933 DUDX -1282.04 -101.331 929.361 PRESSURE: 3332 -4230.34 -40.1559 -75.613 -40.1559 -4351.72 12.9285 -75.613 12.9285 -3822.08 GPRESSURE: 3332 -4229.75 -41.709 -76.9184 -36.5625 -4350.97 14.8974 -73.6863 11.3526 -3820.08 ENERGY: 3332 3215.4416 4060.1567 5585.7124 12.9004 -111046.9823 4948.1386 0.0000 0.0000 0.0000 -93224.6326 0.0000 -93224.6326 -93224.6326 0.0000 -4134.7129 -4133.5984 369451.9076 -4134.7129 -4133.5984 LINE MINIMIZER BRACKET: DX 0.000393003 3.42505e-05 DU -0.262324 0.0139353 DUDX -1282.04 -101.331 1.54184 LINE MINIMIZER REDUCING GRADIENT FROM 3578.83 TO 3.57883 PRESSURE: 3333 -4219.04 -40.5388 -73.0994 -40.5388 -4339.21 15.2795 -73.0994 15.2795 -3808.57 GPRESSURE: 3333 -4227.96 -42.2482 -74.2485 -36.7555 -4349.25 17.4107 -71.5216 12.7166 -3817.53 ENERGY: 3333 3211.0231 4055.8986 5585.7237 12.8464 -111040.1704 4948.4267 0.0000 0.0000 0.0000 -93226.2519 0.0000 -93226.2519 -93226.2519 0.0000 -4122.2750 -4131.5789 369451.9076 -4122.2750 -4131.5789 PRESSURE: 3334 -4208.64 -40.8677 -70.5528 -40.8677 -4327.58 17.6274 -70.5528 17.6274 -3796.03 GPRESSURE: 3334 -4226.28 -42.7358 -71.508 -36.8939 -4347.57 19.8986 -69.2913 14.054 -3815.18 ENERGY: 3334 3207.7675 4052.0425 5585.7486 12.8024 -111033.4852 4948.8402 0.0000 0.0000 0.0000 -93226.2840 0.0000 -93226.2840 -93226.2840 0.0000 -4110.7483 -4129.6768 369451.9076 -4110.7483 -4129.6768 PRESSURE: 3335 -4190.21 -41.4075 -65.4201 -41.4075 -4307.14 22.331 -65.4201 22.331 -3773.58 GPRESSURE: 3335 -4222.91 -43.5848 -65.8637 -37.0391 -4344.53 24.8192 -64.6838 16.69 -3810.81 ENERGY: 3335 3204.7481 4045.5363 5585.8392 12.7440 -111020.3973 4950.0663 0.0000 0.0000 0.0000 -93221.4633 0.0000 -93221.4633 -93221.4633 0.0000 -4090.3068 -4126.0838 369451.9076 -4090.3068 -4126.0838 LINE MINIMIZER BRACKET: DX 0.00071517 0.00143034 DU -0.0321097 4.82071 DUDX -1254.15 1077.18 5769.18 PRESSURE: 3336 -4213.52 -40.7382 -71.792 -40.7382 -4333.04 16.5514 -71.792 16.5514 -3801.91 GPRESSURE: 3336 -4227.08 -42.5299 -72.8448 -36.857 -4348.35 18.7549 -70.3854 13.4625 -3816.26 ENERGY: 3336 3209.1850 4053.8432 5585.7350 12.8223 -111036.6670 4948.6257 0.0000 0.0000 0.0000 -93226.4558 0.0000 -93226.4558 -93226.4558 0.0000 -4116.1559 -4130.5622 369451.9076 -4116.1559 -4130.5622 LINE MINIMIZER BRACKET: DX 0.000371893 0.000343277 DU -0.203908 0.171798 DUDX -1254.15 -42.8095 1077.18 PRESSURE: 3337 -4213.03 -40.7495 -71.6736 -40.7495 -4332.5 16.6465 -71.6736 16.6465 -3801.33 GPRESSURE: 3337 -4227 -42.5481 -72.7169 -36.859 -4348.29 18.8571 -70.2824 13.5094 -3816.17 ENERGY: 3337 3209.0312 4053.6590 5585.7362 12.8202 -111036.3619 4948.6458 0.0000 0.0000 0.0000 -93226.4695 0.0000 -93226.4695 -93226.4695 0.0000 -4115.6207 -4130.4874 369451.9076 -4115.6207 -4130.4874 LINE MINIMIZER BRACKET: DX 3.43277e-05 0.000308949 DU -0.0136989 0.185497 DUDX -42.8095 69.0871 1077.18 PRESSURE: 3338 -4213.08 -40.75 -71.6858 -40.75 -4332.56 16.6381 -71.6858 16.6381 -3801.39 GPRESSURE: 3338 -4227.01 -42.548 -72.73 -36.8603 -4348.29 18.848 -70.2928 13.506 -3816.18 ENERGY: 3338 3209.0465 4053.6774 5585.7361 12.8204 -111036.3937 4948.6438 0.0000 0.0000 0.0000 -93226.4696 0.0000 -93226.4696 -93226.4696 0.0000 -4115.6755 -4130.4961 369451.9076 -4115.6755 -4130.4961 LINE MINIMIZER BRACKET: DX 3.08949e-05 3.43277e-06 DU -0.0137589 6.0025e-05 DUDX -42.8095 57.9161 69.0871 PRESSURE: 3339 -4213.13 -40.7525 -71.6955 -40.7525 -4332.61 16.6266 -71.6955 16.6266 -3801.45 GPRESSURE: 3339 -4227.03 -42.5503 -72.7411 -36.8638 -4348.3 18.836 -70.3011 13.4986 -3816.2 ENERGY: 3339 3209.0602 4053.6939 5585.7360 12.8206 -111036.4276 4948.6420 0.0000 0.0000 0.0000 -93226.4749 0.0000 -93226.4749 -93226.4749 0.0000 -4115.7304 -4130.5096 369451.9076 -4115.7304 -4130.5096 LINE MINIMIZER BRACKET: DX 2.78054e-05 3.08949e-06 DU -0.0190915 0.00533265 DUDX -42.8095 47.8623 57.9161 PRESSURE: 3340 -4213.17 -40.7513 -71.7033 -40.7513 -4332.66 16.6177 -71.7033 16.6177 -3801.5 GPRESSURE: 3340 -4227.03 -42.5489 -72.7497 -36.8634 -4348.31 18.8266 -70.3078 13.4938 -3816.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 3209.0726 4053.7088 5585.7359 12.8207 -111036.4547 4948.6404 0.0000 0.0000 0.0000 -93226.4763 0.0000 -93226.4763 -93226.4763 0.0000 -4115.7762 -4130.5182 369451.9076 -4115.7762 -4130.5182 LINE MINIMIZER BRACKET: DX 2.50249e-05 2.78054e-06 DU -0.0204721 0.00138052 DUDX -42.8095 38.7901 47.8623 PRESSURE: 3341 -4213.21 -40.7502 -71.7147 -40.7502 -4332.69 16.6099 -71.7147 16.6099 -3801.53 GPRESSURE: 3341 -4227.04 -42.5472 -72.7618 -36.8629 -4348.32 18.818 -70.3184 13.4896 -3816.21 ENERGY: 3341 3209.0838 4053.7222 5585.7358 12.8209 -111036.4759 4948.6389 0.0000 0.0000 0.0000 -93226.4743 0.0000 -93226.4743 -93226.4743 0.0000 -4115.8141 -4130.5227 369451.9076 -4115.8141 -4130.5227 LINE MINIMIZER BRACKET: DX 2.50249e-06 2.78054e-06 DU -0.00193958 0.00138052 DUDX 30.6405 38.7901 47.8623 PRESSURE: 3342 -4213.17 -40.7513 -71.7033 -40.7513 -4332.66 16.6177 -71.7033 16.6177 -3801.5 GPRESSURE: 3342 -4227.03 -42.5489 -72.7497 -36.8634 -4348.31 18.8266 -70.3078 13.4938 -3816.21 ENERGY: 3342 3209.0726 4053.7088 5585.7359 12.8207 -111036.4547 4948.6404 0.0000 0.0000 0.0000 -93226.4763 0.0000 -93226.4763 -93226.4763 0.0000 -4115.7762 -4130.5181 369451.9076 -4115.7762 -4130.5181 LINE MINIMIZER REDUCING GRADIENT FROM 3587.67 TO 3.58767 PRESSURE: 3343 -4211.66 -40.2353 -74.4078 -40.2353 -4333.81 19.1897 -74.4078 19.1897 -3795.49 GPRESSURE: 3343 -4224.23 -41.0918 -74.0703 -35.5529 -4348.48 20.551 -72.6935 15.2379 -3811.6 ENERGY: 3343 3208.5807 4048.8130 5585.7768 12.7510 -111032.9935 4948.8184 0.0000 0.0000 0.0000 -93228.2535 0.0000 -93228.2535 -93228.2535 0.0000 -4113.6508 -4128.1052 369451.9076 -4113.6508 -4128.1052 PRESSURE: 3344 -4210.85 -39.7214 -77.1002 -39.7214 -4335.77 21.8279 -77.1002 21.8279 -3790.2 GPRESSURE: 3344 -4221.33 -39.6498 -75.3552 -34.2513 -4348.63 22.3069 -75.0508 17.0236 -3806.95 ENERGY: 3344 3209.1379 4044.3438 5585.8321 12.6938 -111029.5039 4949.1206 0.0000 0.0000 0.0000 -93228.3756 0.0000 -93228.3756 -93228.3756 0.0000 -4112.2733 -4125.6382 369451.9076 -4112.2733 -4125.6382 PRESSURE: 3345 -4211.75 -38.6001 -82.3061 -38.6001 -4342.17 27.1688 -82.3061 27.1688 -3782.33 GPRESSURE: 3345 -4215.64 -36.7013 -77.671 -31.5867 -4348.94 25.8073 -79.5229 20.5775 -3798.02 ENERGY: 3345 3213.4032 4036.6866 5585.9857 12.6165 -111022.7668 4950.1193 0.0000 0.0000 0.0000 -93223.9555 0.0000 -93223.9555 -93223.9555 0.0000 -4112.0862 -4120.8652 369451.9076 -4112.0862 -4120.8652 LINE MINIMIZER BRACKET: DX 0.000700816 0.00140163 DU -0.122152 4.42007 DUDX -1340.16 915.445 5457.67 PRESSURE: 3346 -4211.06 -39.9246 -75.99 -39.9246 -4334.84 20.7136 -75.99 20.7136 -3792.32 GPRESSURE: 3346 -4222.52 -40.2419 -74.838 -34.7869 -4348.56 21.5656 -74.0844 16.2696 -3808.89 ENERGY: 3346 3208.7761 4046.1690 5585.8072 12.7163 -111030.9493 4948.9782 0.0000 0.0000 0.0000 -93228.5025 0.0000 -93228.5025 -93228.5025 0.0000 -4112.7363 -4126.6581 369451.9076 -4112.7363 -4126.6581 LINE MINIMIZER BRACKET: DX 0.000406454 0.000294362 DU -0.249073 0.126922 DUDX -1340.16 -33.0518 915.445 PRESSURE: 3347 -4211.03 -39.9006 -76.1076 -39.9006 -4334.93 20.8268 -76.1076 20.8268 -3792.1 GPRESSURE: 3347 -4222.41 -40.1784 -74.8956 -34.7303 -4348.57 21.6418 -74.1867 16.3459 -3808.69 ENERGY: 3347 3208.8039 4045.9831 5585.8095 12.7140 -111030.8065 4948.9914 0.0000 0.0000 0.0000 -93228.5045 0.0000 -93228.5045 -93228.5045 0.0000 -4112.6856 -4126.5573 369451.9076 -4112.6856 -4126.5573 LINE MINIMIZER BRACKET: DX 2.94362e-05 0.000264926 DU -0.00193397 0.128856 DUDX -33.0518 61.7845 915.445 PRESSURE: 3348 -4211.04 -39.9066 -76.0817 -39.9066 -4334.91 20.7991 -76.0817 20.7991 -3792.14 GPRESSURE: 3348 -4222.44 -40.194 -74.8841 -34.7446 -4348.57 21.6232 -74.1645 16.3268 -3808.73 ENERGY: 3348 3208.7970 4046.0281 5585.8090 12.7145 -111030.8416 4948.9882 0.0000 0.0000 0.0000 -93228.5048 0.0000 -93228.5048 -93228.5048 0.0000 -4112.6982 -4126.5822 369451.9076 -4112.6982 -4126.5822 LINE MINIMIZER BRACKET: DX 2.23032e-05 7.13301e-06 DU -0.00223421 0.000300244 DUDX -33.0518 38.8308 61.7845 PRESSURE: 3349 -4211.04 -39.9106 -76.0637 -39.9106 -4334.9 20.7896 -76.0637 20.7896 -3792.16 GPRESSURE: 3349 -4222.45 -40.2022 -74.8725 -34.7523 -4348.57 21.6178 -74.1481 16.3211 -3808.75 ENERGY: 3349 3208.7940 4046.0478 5585.8087 12.7148 -111030.8524 4948.9868 0.0000 0.0000 0.0000 -93228.5003 0.0000 -93228.5003 -93228.5003 0.0000 -4112.6991 -4126.5883 369451.9076 -4112.6991 -4126.5883 LINE MINIMIZER BRACKET: DX 3.11517e-06 7.13301e-06 DU -0.00449202 0.000300244 DUDX 28.7895 38.8308 61.7845 PRESSURE: 3350 -4211.04 -39.9066 -76.0817 -39.9066 -4334.91 20.7991 -76.0817 20.7991 -3792.14 GPRESSURE: 3350 -4222.44 -40.194 -74.8841 -34.7446 -4348.57 21.6232 -74.1646 16.3268 -3808.73 TIMING: 3350 CPU: 37.6996, 0.0108648/step Wall: 37.6996, 0.0108648/step, 0.00196171 hours remaining, 3827.906250 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: 3350 3208.7970 4046.0281 5585.8090 12.7145 -111030.8416 4948.9882 0.0000 0.0000 0.0000 -93228.5048 0.0000 -93228.5048 -93228.5048 0.0000 -4112.6983 -4126.5822 369451.9076 -4112.6983 -4126.5822 LINE MINIMIZER REDUCING GRADIENT FROM 3477.73 TO 3.47773 PRESSURE: 3351 -4226.71 -40.8834 -73.3402 -40.8834 -4348.88 19.668 -73.3402 19.668 -3816.76 GPRESSURE: 3351 -4221.62 -41.4893 -72.0703 -36.8628 -4345.75 20.3737 -71.9502 15.3016 -3812.29 ENERGY: 3351 3215.5360 4043.1990 5585.7969 12.6933 -111037.1086 4949.7498 0.0000 0.0000 0.0000 -93230.1337 0.0000 -93230.1337 -93230.1337 0.0000 -4130.7839 -4126.5509 369451.9076 -4130.7839 -4126.5509 PRESSURE: 3352 -4243.24 -41.8727 -70.5973 -41.8727 -4363.67 18.5624 -70.5973 18.5624 -3842.15 GPRESSURE: 3352 -4220.89 -42.8119 -69.2221 -39.0185 -4342.95 19.1184 -69.7135 14.2646 -3815.86 ENERGY: 3352 3223.4817 4040.7621 5585.7950 12.6763 -111043.4165 4950.6217 0.0000 0.0000 0.0000 -93230.0797 0.0000 -93230.0797 -93230.0797 0.0000 -4149.6853 -4126.5667 369451.9076 -4149.6853 -4126.5667 LINE MINIMIZER BRACKET: DX 0.00070181 0.00070181 DU -1.62888 0.0540001 DUDX -3477.73 -1089.78 1306.02 PRESSURE: 3353 -4234.37 -41.3307 -72.0671 -41.3307 -4355.7 19.1437 -72.0671 19.1437 -3828.51 GPRESSURE: 3353 -4221.32 -42.0914 -70.7524 -37.8509 -4344.45 19.7824 -70.9168 14.8134 -3813.95 ENERGY: 3353 3219.0966 4042.0121 5585.7948 12.6848 -111040.0664 4950.1430 0.0000 0.0000 0.0000 -93230.3351 0.0000 -93230.3351 -93230.3351 0.0000 -4139.5277 -4126.5721 369451.9076 -4139.5277 -4126.5721 LINE MINIMIZER BRACKET: DX 0.000327763 0.000374047 DU -0.201487 0.255487 DUDX -1089.78 28.0299 1306.02 PRESSURE: 3354 -4233.61 -41.2874 -72.1952 -41.2874 -4355.02 19.1939 -72.1952 19.1939 -3827.34 GPRESSURE: 3354 -4221.36 -42.0329 -70.885 -37.7536 -4344.59 19.8401 -71.0211 14.8598 -3813.79 ENERGY: 3354 3218.7287 4042.1269 5585.7949 12.6856 -111039.7806 4950.1026 0.0000 0.0000 0.0000 -93230.3419 0.0000 -93230.3419 -93230.3419 0.0000 -4138.6562 -4126.5798 369451.9076 -4138.6562 -4126.5798 LINE MINIMIZER BRACKET: DX 0.000294987 3.27763e-05 DU -0.208264 0.00677736 DUDX -1089.78 -83.8955 28.0299 PRESSURE: 3355 -4233.72 -41.297 -72.1751 -41.297 -4355.12 19.1825 -72.1751 19.1825 -3827.5 GPRESSURE: 3355 -4221.36 -42.0448 -70.8642 -37.7711 -4344.57 19.8277 -71.0042 14.849 -3813.81 ENERGY: 3355 3218.7816 4042.1103 5585.7949 12.6855 -111039.8207 4950.1084 0.0000 0.0000 0.0000 -93230.3400 0.0000 -93230.3400 -93230.3400 0.0000 -4138.7806 -4126.5774 369451.9076 -4138.7806 -4126.5774 LINE MINIMIZER BRACKET: DX 0.000294987 4.73006e-06 DU -0.208264 0.0019136 DUDX -1089.78 -83.8955 -67.7385 PRESSURE: 3356 -4233.61 -41.2874 -72.1952 -41.2874 -4355.02 19.1939 -72.1952 19.1939 -3827.34 GPRESSURE: 3356 -4221.36 -42.0329 -70.885 -37.7536 -4344.59 19.8401 -71.0211 14.8598 -3813.79 ENERGY: 3356 3218.7287 4042.1269 5585.7949 12.6856 -111039.7806 4950.1026 0.0000 0.0000 0.0000 -93230.3419 0.0000 -93230.3419 -93230.3419 0.0000 -4138.6562 -4126.5798 369451.9076 -4138.6562 -4126.5798 LINE MINIMIZER REDUCING GRADIENT FROM 3694.13 TO 3.69413 PRESSURE: 3357 -4240.41 -40.8719 -71.6706 -40.8719 -4363.02 18.8719 -71.6706 18.8719 -3834.46 GPRESSURE: 3357 -4222.98 -41.9192 -70.427 -38.3045 -4346.85 20.328 -70.9529 15.4314 -3814.34 ENERGY: 3357 3220.9431 4041.1061 5585.7747 12.6801 -111042.3981 4950.4847 0.0000 0.0000 0.0000 -93231.4094 0.0000 -93231.4094 -93231.4094 0.0000 -4145.9627 -4128.0578 369451.9076 -4145.9627 -4128.0578 PRESSURE: 3358 -4247.47 -40.4315 -71.1729 -40.4315 -4371.12 18.5595 -71.1729 18.5595 -3841.71 GPRESSURE: 3358 -4224.66 -41.7864 -69.991 -38.8291 -4349.02 20.8202 -70.9075 16.0108 -3814.83 ENERGY: 3358 3223.4426 4040.1774 5585.7576 12.6765 -111044.9812 4950.8923 0.0000 0.0000 0.0000 -93232.0349 0.0000 -93232.0349 -93232.0349 0.0000 -4153.4326 -4129.5027 369451.9076 -4153.4326 -4129.5027 PRESSURE: 3359 -4262.16 -39.4798 -70.1016 -39.4798 -4388.17 17.959 -70.1016 17.959 -3857.02 GPRESSURE: 3359 -4228 -41.461 -69.0275 -39.8156 -4353.59 21.8066 -70.7181 17.1741 -3816.04 ENERGY: 3359 3229.2972 4038.5961 5585.7331 12.6748 -111050.2877 4951.7855 0.0000 0.0000 0.0000 -93232.2009 0.0000 -93232.2009 -93232.2009 0.0000 -4169.1162 -4132.5448 369451.9076 -4169.1162 -4132.5448 PRESSURE: 3360 -4293.95 -37.6013 -67.9857 -37.6013 -4424.94 16.7987 -67.9857 16.7987 -3889.94 GPRESSURE: 3360 -4234.7 -40.8788 -67.028 -41.8564 -4362.94 23.7314 -70.2735 19.4641 -3818.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 3244.4374 4036.5384 5585.7224 12.6939 -111060.9783 4953.8966 0.0000 0.0000 0.0000 -93227.6895 0.0000 -93227.6895 -93227.6895 0.0000 -4202.9432 -4138.7043 369451.9076 -4202.9432 -4138.7043 LINE MINIMIZER BRACKET: DX 0.000681984 0.00136397 DU -0.166005 4.51136 DUDX -1367.52 966.294 5663.33 PRESSURE: 3361 -4256.21 -39.8608 -70.5228 -39.8608 -4381.23 18.2046 -70.5228 18.2046 -3850.82 GPRESSURE: 3361 -4226.67 -41.59 -69.4082 -39.4209 -4351.73 21.4207 -70.7916 16.715 -3815.56 ENERGY: 3361 3226.8220 4039.1835 5585.7414 12.6746 -111048.1626 4951.4161 0.0000 0.0000 0.0000 -93232.3251 0.0000 -93232.3251 -93232.3251 0.0000 -4162.7511 -4131.3238 369451.9076 -4162.7511 -4131.3238 LINE MINIMIZER BRACKET: DX 0.000409606 0.000272378 DU -0.290163 0.124158 DUDX -1367.52 33.2665 966.294 PRESSURE: 3362 -4255.32 -39.9121 -70.6044 -39.9121 -4380.22 18.2537 -70.6044 18.2537 -3849.89 GPRESSURE: 3362 -4226.47 -41.6039 -69.4846 -39.3555 -4351.48 21.3745 -70.8192 16.6592 -3815.48 ENERGY: 3362 3226.4655 4039.2769 5585.7428 12.6747 -111047.8486 4951.3620 0.0000 0.0000 0.0000 -93232.3267 0.0000 -93232.3267 -93232.3267 0.0000 -4161.8106 -4131.1461 369451.9076 -4161.8106 -4131.1461 LINE MINIMIZER BRACKET: DX 0.000368645 4.09606e-05 DU -0.291826 0.00166334 DUDX -1367.52 -107.007 33.2665 PRESSURE: 3363 -4255.65 -39.8911 -70.5627 -39.8911 -4380.59 18.2362 -70.5627 18.2362 -3850.22 GPRESSURE: 3363 -4226.55 -41.5967 -69.445 -39.3764 -4351.58 21.3918 -70.7971 16.6798 -3815.51 ENERGY: 3363 3226.5942 4039.2429 5585.7423 12.6746 -111047.9642 4951.3816 0.0000 0.0000 0.0000 -93232.3285 0.0000 -93232.3285 -93232.3285 0.0000 -4162.1530 -4131.2122 369451.9076 -4162.1530 -4131.2122 LINE MINIMIZER BRACKET: DX 1.48462e-05 2.61143e-05 DU -0.00181566 0.003479 DUDX -107.007 -56.1733 33.2665 PRESSURE: 3364 -4255.73 -39.8841 -70.5546 -39.8841 -4380.68 18.2288 -70.5546 18.2288 -3850.31 GPRESSURE: 3364 -4226.57 -41.5932 -69.4376 -39.3808 -4351.6 21.3934 -70.7942 16.6826 -3815.52 ENERGY: 3364 3226.6279 4039.2341 5585.7421 12.6746 -111047.9902 4951.3867 0.0000 0.0000 0.0000 -93232.3248 0.0000 -93232.3248 -93232.3248 0.0000 -4162.2381 -4131.2253 369451.9076 -4162.2381 -4131.2253 LINE MINIMIZER BRACKET: DX 1.48462e-05 3.87266e-06 DU -0.00181566 0.00372444 DUDX -107.007 -56.1733 -42.9171 PRESSURE: 3365 -4255.65 -39.8911 -70.5627 -39.8911 -4380.59 18.2362 -70.5627 18.2362 -3850.22 GPRESSURE: 3365 -4226.55 -41.5967 -69.445 -39.3764 -4351.58 21.3918 -70.7971 16.6798 -3815.51 ENERGY: 3365 3226.5942 4039.2429 5585.7423 12.6746 -111047.9641 4951.3816 0.0000 0.0000 0.0000 -93232.3285 0.0000 -93232.3285 -93232.3285 0.0000 -4162.1530 -4131.2122 369451.9076 -4162.1530 -4131.2122 LINE MINIMIZER REDUCING GRADIENT FROM 3614.42 TO 3.61442 PRESSURE: 3366 -4243.04 -39.0561 -71.3274 -39.0561 -4369.25 19.7832 -71.3274 19.7832 -3832.16 GPRESSURE: 3366 -4224.69 -41.2223 -70.4887 -39.8362 -4349.71 21.9593 -72.6894 18.1667 -3808.84 ENERGY: 3366 3221.7675 4037.7355 5585.7077 12.6983 -111043.5737 4951.5233 0.0000 0.0000 0.0000 -93234.1414 0.0000 -93234.1414 -93234.1414 0.0000 -4148.1505 -4127.7467 369451.9076 -4148.1505 -4127.7467 PRESSURE: 3367 -4231.2 -38.2315 -72.1324 -38.2315 -4358.74 21.321 -72.1324 21.321 -3814.82 GPRESSURE: 3367 -4222.82 -40.8694 -71.5521 -40.3242 -4347.87 22.4866 -74.6057 19.6155 -3802.11 ENERGY: 3367 3217.8476 4036.5645 5585.6885 12.7330 -111039.1768 4951.7560 0.0000 0.0000 0.0000 -93234.5873 0.0000 -93234.5873 -93234.5873 0.0000 -4134.9225 -4124.2648 369451.9076 -4134.9225 -4124.2648 PRESSURE: 3368 -4210.07 -36.479 -73.6712 -36.479 -4340.16 24.4793 -73.6712 24.4793 -3782.87 GPRESSURE: 3368 -4219.26 -40.0923 -73.549 -41.2281 -4344.23 23.5203 -78.3151 22.5076 -3789 ENERGY: 3368 3212.7353 4035.2313 5585.6958 12.8356 -111030.6031 4952.5047 0.0000 0.0000 0.0000 -93231.6004 0.0000 -93231.6004 -93231.6004 0.0000 -4111.0334 -4117.4962 369451.9076 -4111.0334 -4117.4962 LINE MINIMIZER BRACKET: DX 0.000677422 0.00135484 DU -0.445842 2.98681 DUDX -1668.56 283.075 4208.23 PRESSURE: 3369 -4232.88 -38.3538 -72.0234 -38.3538 -4360.26 21.0995 -72.0234 21.0995 -3817.32 GPRESSURE: 3369 -4223.05 -40.9194 -71.4057 -40.2465 -4348.13 22.4189 -74.3318 19.4097 -3803.06 ENERGY: 3369 3218.3791 4036.7191 5585.6904 12.7271 -111039.7987 4951.7151 0.0000 0.0000 0.0000 -93234.5680 0.0000 -93234.5680 -93234.5680 0.0000 -4136.8207 -4124.7480 369451.9076 -4136.8207 -4124.7480 LINE MINIMIZER BRACKET: DX 0.000101869 0.00135484 DU -0.0192756 2.98681 DUDX -10.9966 283.075 4208.23 PRESSURE: 3370 -4231.7 -38.2665 -72.1055 -38.2665 -4359.2 21.2454 -72.1055 21.2454 -3815.56 GPRESSURE: 3370 -4222.89 -40.883 -71.513 -40.2993 -4347.95 22.4574 -74.5303 19.5446 -3802.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 3218.0047 4036.6100 5585.6890 12.7312 -111039.3580 4951.7435 0.0000 0.0000 0.0000 -93234.5796 0.0000 -93234.5796 -93234.5796 0.0000 -4135.4842 -4124.4043 369451.9076 -4135.4842 -4124.4043 LINE MINIMIZER BRACKET: DX 3.0528e-05 0.00135484 DU -0.00766943 2.98681 DUDX 194.929 283.075 4208.23 PRESSURE: 3371 -4231.2 -38.2315 -72.1324 -38.2315 -4358.74 21.321 -72.1324 21.321 -3814.82 GPRESSURE: 3371 -4222.82 -40.8694 -71.5521 -40.3242 -4347.87 22.4866 -74.6057 19.6155 -3802.11 ENERGY: 3371 3217.8476 4036.5645 5585.6885 12.7330 -111039.1768 4951.7560 0.0000 0.0000 0.0000 -93234.5873 0.0000 -93234.5873 -93234.5873 0.0000 -4134.9225 -4124.2648 369451.9076 -4134.9225 -4124.2648 LINE MINIMIZER REDUCING GRADIENT FROM 3521.74 TO 3.52174 PRESSURE: 3372 -4224.49 -38.9731 -70.746 -38.9731 -4351.94 22.0743 -70.746 22.0743 -3813.92 GPRESSURE: 3372 -4224.5 -40.9763 -71.6706 -41.3092 -4350.45 21.8665 -75.1588 20.0543 -3809.22 ENERGY: 3372 3214.1030 4038.4877 5585.6637 12.7777 -111039.5707 4952.3475 0.0000 0.0000 0.0000 -93236.1911 0.0000 -93236.1911 -93236.1911 0.0000 -4130.1196 -4128.0554 369451.9076 -4130.1196 -4128.0554 PRESSURE: 3373 -4218.66 -39.6787 -69.3983 -39.6787 -4346.06 22.8456 -69.3983 22.8456 -3814.07 GPRESSURE: 3373 -4226.23 -41.0629 -71.7936 -42.2612 -4353.1 21.2237 -75.7255 20.4854 -3816.57 ENERGY: 3373 3211.3169 4040.7496 5585.6502 12.8268 -111040.0820 4953.0268 0.0000 0.0000 0.0000 -93236.5117 0.0000 -93236.5117 -93236.5117 0.0000 -4126.2646 -4131.9641 369451.9076 -4126.2646 -4131.9641 PRESSURE: 3374 -4209.44 -41.0713 -66.8873 -41.0713 -4336.8 24.4581 -66.8873 24.4581 -3816.8 GPRESSURE: 3374 -4229.65 -41.2353 -72.1271 -44.1687 -4358.42 19.8924 -76.9365 21.31 -3831.22 ENERGY: 3374 3208.6255 4046.2886 5585.6574 12.9380 -111041.0925 4954.6584 0.0000 0.0000 0.0000 -93232.9246 0.0000 -93232.9246 -93232.9246 0.0000 -4121.0122 -4139.7634 369451.9076 -4121.0122 -4139.7634 LINE MINIMIZER BRACKET: DX 0.000646332 0.00129266 DU -0.320665 3.58719 DUDX -1423.54 679.022 4907.42 PRESSURE: 3375 -4220.21 -39.477 -69.78 -39.477 -4347.66 22.5958 -69.78 22.5958 -3813.89 GPRESSURE: 3375 -4225.68 -41.0424 -71.7519 -41.9882 -4352.32 21.3855 -75.5588 20.3378 -3814.39 ENERGY: 3375 3212.0233 4040.0614 5585.6529 12.8122 -111039.8941 4952.8214 0.0000 0.0000 0.0000 -93236.5229 0.0000 -93236.5229 -93236.5229 0.0000 -4127.2515 -4130.7927 369451.9076 -4127.2515 -4130.7927 LINE MINIMIZER BRACKET: DX 0.000459602 0.000186731 DU -0.331831 0.0111658 DUDX -1423.54 71.1499 679.022 PRESSURE: 3376 -4220.61 -39.4208 -69.8712 -39.4208 -4348.04 22.556 -69.8712 22.556 -3813.87 GPRESSURE: 3376 -4225.55 -41.0307 -71.7393 -41.9144 -4352.1 21.4483 -75.5144 20.3233 -3813.87 ENERGY: 3376 3212.2095 4039.8963 5585.6537 12.8086 -111039.8480 4952.7720 0.0000 0.0000 0.0000 -93236.5079 0.0000 -93236.5079 -93236.5079 0.0000 -4127.5052 -4130.5051 369451.9076 -4127.5052 -4130.5051 LINE MINIMIZER BRACKET: DX 4.59602e-05 0.000186731 DU -0.0150021 0.0111658 DUDX -78.4209 71.1499 679.022 PRESSURE: 3377 -4220.25 -39.4714 -69.7915 -39.4714 -4347.7 22.5936 -69.7915 22.5936 -3813.89 GPRESSURE: 3377 -4225.66 -41.0409 -71.7531 -41.9809 -4352.3 21.3934 -75.5571 20.3385 -3814.35 ENERGY: 3377 3212.0417 4040.0448 5585.6530 12.8118 -111039.8939 4952.8164 0.0000 0.0000 0.0000 -93236.5261 0.0000 -93236.5261 -93236.5261 0.0000 -4127.2813 -4130.7686 369451.9076 -4127.2813 -4130.7686 LINE MINIMIZER BRACKET: DX 4.13641e-05 4.59602e-06 DU -0.0182373 0.00323517 DUDX -78.4209 56.1969 71.1499 PRESSURE: 3378 -4220.28 -39.4707 -69.8011 -39.4707 -4347.74 22.5869 -69.8011 22.5869 -3813.89 GPRESSURE: 3378 -4225.65 -41.0444 -71.7531 -41.9782 -4352.28 21.396 -75.5542 20.3333 -3814.3 ENERGY: 3378 3212.0583 4040.0299 5585.6531 12.8115 -111039.8890 4952.8120 0.0000 0.0000 0.0000 -93236.5243 0.0000 -93236.5243 -93236.5243 0.0000 -4127.3033 -4130.7421 369451.9076 -4127.3033 -4130.7421 LINE MINIMIZER BRACKET: DX 4.13641e-06 4.59602e-06 DU -0.00182097 0.00323517 DUDX 42.7452 56.1969 71.1499 PRESSURE: 3379 -4220.25 -39.4714 -69.7915 -39.4714 -4347.7 22.5936 -69.7915 22.5936 -3813.89 GPRESSURE: 3379 -4225.66 -41.0409 -71.7531 -41.9809 -4352.3 21.3934 -75.5571 20.3385 -3814.35 ENERGY: 3379 3212.0417 4040.0448 5585.6530 12.8118 -111039.8939 4952.8164 0.0000 0.0000 0.0000 -93236.5262 0.0000 -93236.5262 -93236.5262 0.0000 -4127.2813 -4130.7686 369451.9076 -4127.2813 -4130.7686 LINE MINIMIZER REDUCING GRADIENT FROM 4160.8 TO 4.1608 PRESSURE: 3380 -4226.02 -37.7187 -68.5738 -37.7187 -4351.74 20.1333 -68.5738 20.1333 -3812.74 GPRESSURE: 3380 -4226.51 -37.2681 -69.6685 -39.6795 -4351.59 20.083 -73.5586 19.665 -3810.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 3214.1577 4044.6995 5585.5949 12.7980 -111049.0044 4953.3775 0.0000 0.0000 0.0000 -93238.3768 0.0000 -93238.3768 -93238.3768 0.0000 -4130.1679 -4129.6320 369451.9076 -4130.1679 -4129.6320 PRESSURE: 3381 -4232.7 -35.9816 -67.4207 -35.9816 -4356.59 17.6605 -67.4207 17.6605 -3812.46 GPRESSURE: 3381 -4227.38 -33.5205 -67.6286 -37.4014 -4350.78 18.7076 -71.607 18.9316 -3807.2 ENERGY: 3381 3217.4206 4049.7317 5585.5469 12.7901 -111058.0640 4954.0307 0.0000 0.0000 0.0000 -93238.5440 0.0000 -93238.5440 -93238.5440 0.0000 -4133.9182 -4128.4540 369451.9076 -4133.9182 -4128.4540 PRESSURE: 3382 -4248.89 -32.5766 -65.2551 -32.5766 -4369.02 12.7835 -65.2551 12.7835 -3814.97 GPRESSURE: 3382 -4229.22 -26.0919 -63.6382 -32.9035 -4349.13 15.9064 -67.7675 17.4197 -3800.38 ENERGY: 3382 3227.3932 4060.9296 5585.4813 12.7919 -111076.3106 4955.6262 0.0000 0.0000 0.0000 -93234.0883 0.0000 -93234.0883 -93234.0883 0.0000 -4144.2918 -4126.2434 369451.9076 -4144.2918 -4126.2434 LINE MINIMIZER BRACKET: DX 0.000609639 0.00121928 DU -0.167154 4.45566 DUDX -1565.25 1036.53 6269.97 PRESSURE: 3383 -4229.93 -36.6489 -67.8747 -36.6489 -4354.53 18.6571 -67.8747 18.6571 -3812.47 GPRESSURE: 3383 -4227.01 -34.9802 -68.4345 -38.2824 -4351.06 19.2737 -72.3774 19.2467 -3808.63 ENERGY: 3383 3215.9933 4047.6968 5585.5647 12.7925 -111054.4641 4953.7612 0.0000 0.0000 0.0000 -93238.6556 0.0000 -93238.6556 -93238.6556 0.0000 -4132.3074 -4128.9005 369451.9076 -4132.3074 -4128.9005 LINE MINIMIZER BRACKET: DX 0.000368584 0.000241055 DU -0.278762 0.111608 DUDX -1565.25 6.87736 1036.53 PRESSURE: 3384 -4229.53 -36.7461 -67.9422 -36.7461 -4354.24 18.7905 -67.9422 18.7905 -3812.49 GPRESSURE: 3384 -4226.97 -35.1993 -68.5551 -38.4132 -4351.12 19.3405 -72.4917 19.2749 -3808.85 ENERGY: 3384 3215.7908 4047.3909 5585.5676 12.7929 -111053.9245 4953.7213 0.0000 0.0000 0.0000 -93238.6610 0.0000 -93238.6610 -93238.6610 0.0000 -4132.0851 -4128.9797 369451.9076 -4132.0851 -4128.9797 LINE MINIMIZER BRACKET: DX 0.000331726 3.68584e-05 DU -0.28419 0.00542878 DUDX -1565.25 -150.436 6.87736 PRESSURE: 3385 -4229.63 -36.7234 -67.9244 -36.7234 -4354.31 18.7561 -67.9244 18.7561 -3812.49 GPRESSURE: 3385 -4226.98 -35.1463 -68.5238 -38.3823 -4351.11 19.3231 -72.4619 19.2675 -3808.8 ENERGY: 3385 3215.8416 4047.4680 5585.5668 12.7928 -111054.0620 4953.7313 0.0000 0.0000 0.0000 -93238.6614 0.0000 -93238.6614 -93238.6614 0.0000 -4132.1422 -4128.9610 369451.9076 -4132.1422 -4128.9610 LINE MINIMIZER BRACKET: DX 9.31203e-06 2.75464e-05 DU -0.000372886 0.00580167 DUDX -150.436 -110.702 6.87736 PRESSURE: 3386 -4229.67 -36.7215 -67.913 -36.7215 -4354.35 18.7416 -67.913 18.7416 -3812.48 GPRESSURE: 3386 -4226.98 -35.129 -68.505 -38.3761 -4351.1 19.3171 -72.4443 19.2663 -3808.77 ENERGY: 3386 3215.8676 4047.5074 5585.5665 12.7928 -111054.1283 4953.7365 0.0000 0.0000 0.0000 -93238.6576 0.0000 -93238.6576 -93238.6576 0.0000 -4132.1673 -4128.9476 369451.9076 -4132.1673 -4128.9476 LINE MINIMIZER BRACKET: DX 9.31203e-06 4.74521e-06 DU -0.000372886 0.00377573 DUDX -150.436 -110.702 -90.4571 PRESSURE: 3387 -4229.63 -36.7234 -67.9244 -36.7234 -4354.31 18.7561 -67.9244 18.7561 -3812.49 GPRESSURE: 3387 -4226.98 -35.1463 -68.5238 -38.3823 -4351.11 19.3231 -72.4619 19.2675 -3808.8 ENERGY: 3387 3215.8416 4047.4680 5585.5668 12.7928 -111054.0620 4953.7313 0.0000 0.0000 0.0000 -93238.6614 0.0000 -93238.6614 -93238.6614 0.0000 -4132.1422 -4128.9610 369451.9076 -4132.1422 -4128.9610 LINE MINIMIZER REDUCING GRADIENT FROM 3786.83 TO 3.78683 PRESSURE: 3388 -4232.57 -37.6917 -71.2795 -37.6917 -4357.96 19.0719 -71.2795 19.0719 -3814.35 GPRESSURE: 3388 -4226.15 -36.1008 -70.0347 -39.5627 -4349.62 19.6932 -73.8952 20.0834 -3807.96 ENERGY: 3388 3217.5534 4051.7286 5585.5006 12.7651 -111062.2079 4954.2065 0.0000 0.0000 0.0000 -93240.4537 0.0000 -93240.4537 -93240.4537 0.0000 -4134.9595 -4127.9116 369451.9076 -4134.9595 -4127.9116 PRESSURE: 3389 -4236.33 -38.6443 -74.685 -38.6443 -4362.44 19.4203 -74.685 19.4203 -3817.1 GPRESSURE: 3389 -4225.33 -37.0284 -71.5741 -40.7192 -4348.17 20.0613 -75.3437 20.9122 -3807.23 ENERGY: 3389 3220.2040 4056.3204 5585.4462 12.7497 -111070.4051 4954.7619 0.0000 0.0000 0.0000 -93240.9228 0.0000 -93240.9228 -93240.9228 0.0000 -4138.6250 -4126.9137 369451.9076 -4138.6250 -4126.9137 PRESSURE: 3390 -4246.11 -40.6774 -81.4949 -40.6774 -4373.82 20.1319 -81.4949 20.1319 -3825.11 GPRESSURE: 3390 -4223.54 -38.9796 -74.5701 -43.104 -4345.29 20.7015 -78.1724 22.4757 -3805.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 3228.3279 4066.4973 5585.3731 12.7560 -111086.8106 4956.1240 0.0000 0.0000 0.0000 -93237.7324 0.0000 -93237.7324 -93237.7324 0.0000 -4148.3448 -4124.9087 369451.9076 -4148.3448 -4124.9087 LINE MINIMIZER BRACKET: DX 0.000645109 0.00129022 DU -0.469182 3.19045 DUDX -1724.74 342.303 4499.42 PRESSURE: 3391 -4235.66 -38.4892 -74.1306 -38.4892 -4361.69 19.3467 -74.1306 19.3467 -3816.6 GPRESSURE: 3391 -4225.46 -36.8785 -71.3214 -40.5336 -4348.43 19.9858 -75.1041 20.7641 -3807.34 ENERGY: 3391 3219.7168 4055.5634 5585.4541 12.7514 -111069.0931 4954.6675 0.0000 0.0000 0.0000 -93240.9399 0.0000 -93240.9399 -93240.9399 0.0000 -4137.9847 -4127.0733 369451.9076 -4137.9847 -4127.0733 LINE MINIMIZER BRACKET: DX 0.000541882 0.000103227 DU -0.486227 0.0170443 DUDX -1724.74 11.1635 342.303 PRESSURE: 3392 -4235.32 -38.4176 -73.855 -38.4176 -4361.31 19.3262 -73.855 19.3262 -3816.35 GPRESSURE: 3392 -4225.52 -36.8096 -71.2034 -40.4468 -4348.57 19.9642 -74.9953 20.7045 -3807.4 ENERGY: 3392 3219.4706 4055.1694 5585.4584 12.7524 -111068.4115 4954.6188 0.0000 0.0000 0.0000 -93240.9419 0.0000 -93240.9419 -93240.9419 0.0000 -4137.6642 -4127.1640 369451.9076 -4137.6642 -4127.1640 LINE MINIMIZER BRACKET: DX 0.000487694 5.41882e-05 DU -0.488272 0.00204481 DUDX -1724.74 -162.633 11.1635 PRESSURE: 3393 -4235.45 -38.4449 -73.9722 -38.4449 -4361.47 19.3396 -73.9722 19.3396 -3816.44 GPRESSURE: 3393 -4225.49 -36.8362 -71.2562 -40.4805 -4348.52 19.978 -75.0454 20.7339 -3807.37 ENERGY: 3393 3219.5697 4055.3290 5585.4567 12.7520 -111068.6850 4954.6385 0.0000 0.0000 0.0000 -93240.9392 0.0000 -93240.9392 -93240.9392 0.0000 -4137.7904 -4127.1243 369451.9076 -4137.7904 -4127.1243 LINE MINIMIZER BRACKET: DX 0.000487694 2.19915e-05 DU -0.488272 0.00277358 DUDX -1724.74 -162.633 -92.1393 PRESSURE: 3394 -4235.32 -38.4176 -73.855 -38.4176 -4361.31 19.3262 -73.855 19.3262 -3816.35 GPRESSURE: 3394 -4225.52 -36.8096 -71.2034 -40.4468 -4348.57 19.9642 -74.9953 20.7045 -3807.4 ENERGY: 3394 3219.4706 4055.1694 5585.4584 12.7524 -111068.4115 4954.6188 0.0000 0.0000 0.0000 -93240.9419 0.0000 -93240.9419 -93240.9419 0.0000 -4137.6642 -4127.1640 369451.9076 -4137.6642 -4127.1640 LINE MINIMIZER REDUCING GRADIENT FROM 3426.25 TO 3.42625 PRESSURE: 3395 -4218.78 -37.8447 -74.5712 -37.8447 -4347.19 21.0939 -74.5712 21.0939 -3807.35 GPRESSURE: 3395 -4221.55 -36.0061 -72.6396 -39.3539 -4347.25 20.4538 -76.2981 20.8667 -3811.37 ENERGY: 3395 3214.3116 4056.0005 5585.4244 12.7450 -111065.9500 4954.9082 0.0000 0.0000 0.0000 -93242.5604 0.0000 -93242.5604 -93242.5604 0.0000 -4124.4386 -4126.7263 369451.9076 -4124.4386 -4126.7263 PRESSURE: 3396 -4202.88 -37.3178 -75.2743 -37.3178 -4333.86 22.8811 -75.2743 22.8811 -3799.08 GPRESSURE: 3396 -4217.52 -35.2277 -74.0405 -38.2835 -4346.03 20.926 -77.5703 21.0177 -3815.39 ENERGY: 3396 3210.1425 4057.1448 5585.4017 12.7446 -111063.4954 4955.2712 0.0000 0.0000 0.0000 -93242.7906 0.0000 -93242.7906 -93242.7906 0.0000 -4111.9390 -4126.3138 369451.9076 -4111.9390 -4126.3138 PRESSURE: 3397 -4173.76 -36.3576 -76.6428 -36.3576 -4309.29 26.5859 -76.6428 26.5859 -3784.85 GPRESSURE: 3397 -4210.03 -33.6635 -76.7696 -36.134 -4343.56 21.8946 -80.0239 21.3588 -3823.64 ENERGY: 3397 3204.7779 4060.3739 5585.3903 12.7648 -111058.7889 4956.2279 0.0000 0.0000 0.0000 -93239.2541 0.0000 -93239.2541 -93239.2541 0.0000 -4089.3011 -4125.7438 369451.9076 -4089.3011 -4125.7438 LINE MINIMIZER BRACKET: DX 0.000671928 0.00134386 DU -0.230148 3.53648 DUDX -1409.07 611.619 4672.83 PRESSURE: 3398 -4207.89 -37.4738 -75.0588 -37.4738 -4338.03 22.2987 -75.0588 22.2987 -3801.64 GPRESSURE: 3398 -4218.81 -35.467 -73.6038 -38.6174 -4346.4 20.7687 -77.1759 20.962 -3814.09 ENERGY: 3398 3211.3709 4056.7439 5585.4077 12.7440 -111064.2696 4955.1467 0.0000 0.0000 0.0000 -93242.8564 0.0000 -93242.8564 -93242.8564 0.0000 -4115.8541 -4126.4321 369451.9076 -4115.8541 -4126.4321 LINE MINIMIZER BRACKET: DX 0.000456569 0.000215359 DU -0.296005 0.0658569 DUDX -1409.07 -36.5764 611.619 PRESSURE: 3399 -4207.37 -37.4672 -75.072 -37.4672 -4337.62 22.3554 -75.072 22.3554 -3801.38 GPRESSURE: 3399 -4218.67 -35.4519 -73.6392 -38.5922 -4346.37 20.7829 -77.207 20.9659 -3814.22 ENERGY: 3399 3211.2435 4056.7826 5585.4071 12.7440 -111064.1919 4955.1588 0.0000 0.0000 0.0000 -93242.8560 0.0000 -93242.8560 -93242.8560 0.0000 -4115.4589 -4126.4204 369451.9076 -4115.4589 -4126.4204 LINE MINIMIZER BRACKET: DX 0.000456569 2.15359e-05 DU -0.296005 0.00045753 DUDX -1409.07 -36.5764 28.2706 PRESSURE: 3400 -4207.72 -37.4749 -75.0629 -37.4749 -4337.91 22.3126 -75.0629 22.3126 -3801.55 GPRESSURE: 3400 -4218.75 -35.4655 -73.6146 -38.6129 -4346.4 20.7689 -77.1856 20.959 -3814.13 TIMING: 3400 CPU: 38.2441, 0.0108912/step Wall: 38.2441, 0.0108911/step, 0.00181519 hours remaining, 3827.906250 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: 3400 3211.3305 4056.7561 5585.4075 12.7440 -111064.2420 4955.1505 0.0000 0.0000 0.0000 -93242.8534 0.0000 -93242.8534 -93242.8534 0.0000 -4115.7258 -4126.4254 369451.9076 -4115.7258 -4126.4254 LINE MINIMIZER BRACKET: DX 0.000456569 6.81153e-06 DU -0.296005 0.00303992 DUDX -1409.07 -36.5764 -16.056 PRESSURE: 3401 -4207.89 -37.4738 -75.0588 -37.4738 -4338.03 22.2987 -75.0588 22.2987 -3801.64 GPRESSURE: 3401 -4218.81 -35.467 -73.6038 -38.6174 -4346.4 20.7687 -77.1759 20.962 -3814.09 ENERGY: 3401 3211.3709 4056.7439 5585.4077 12.7440 -111064.2696 4955.1467 0.0000 0.0000 0.0000 -93242.8564 0.0000 -93242.8564 -93242.8564 0.0000 -4115.8541 -4126.4321 369451.9076 -4115.8541 -4126.4321 LINE MINIMIZER REDUCING GRADIENT FROM 3867.45 TO 3.86745 PRESSURE: 3402 -4198.4 -40.1001 -74.395 -40.1001 -4322.5 22.5237 -74.395 22.5237 -3779.88 GPRESSURE: 3402 -4219.16 -36.962 -73.2323 -40.4732 -4343.03 20.8649 -76.0843 20.4678 -3802.77 ENERGY: 3402 3207.5224 4055.5896 5585.3431 12.7256 -111061.1310 4955.3368 0.0000 0.0000 0.0000 -93244.6134 0.0000 -93244.6134 -93244.6134 0.0000 -4100.2569 -4121.6548 369451.9076 -4100.2569 -4121.6548 PRESSURE: 3403 -4189.75 -42.7548 -73.6331 -42.7548 -4307.69 22.8177 -73.6331 22.8177 -3758.94 GPRESSURE: 3403 -4219.55 -38.4594 -72.7563 -42.331 -4339.59 20.9898 -74.8911 20.0055 -3791.51 ENERGY: 3403 3204.5942 4054.7393 5585.2930 12.7135 -111058.0065 4955.6215 0.0000 0.0000 0.0000 -93245.0450 0.0000 -93245.0450 -93245.0450 0.0000 -4085.4591 -4116.8860 369451.9076 -4085.4591 -4116.8860 PRESSURE: 3404 -4175.02 -48.0562 -72.1568 -48.0562 -4280.66 23.4337 -72.1568 23.4337 -3719.57 GPRESSURE: 3404 -4220.48 -41.3828 -71.831 -45.9406 -4332.96 21.1412 -72.5228 18.9902 -3769.16 ENERGY: 3404 3201.5068 4053.9509 5585.2359 12.7085 -111051.9593 4956.4867 0.0000 0.0000 0.0000 -93242.0706 0.0000 -93242.0706 -93242.0706 0.0000 -4058.4183 -4107.5305 369451.9076 -4058.4183 -4107.5305 LINE MINIMIZER BRACKET: DX 0.000613284 0.00122657 DU -0.431557 2.97435 DUDX -1759.3 355.28 4614.83 PRESSURE: 3405 -4191.16 -42.3112 -73.7586 -42.3112 -4310.11 22.7561 -73.7586 22.7561 -3762.4 GPRESSURE: 3405 -4219.5 -38.2119 -72.8341 -42.0228 -4340.17 20.9591 -75.0909 20.073 -3793.4 ENERGY: 3405 3205.0211 4054.8607 5585.3004 12.7151 -111058.5329 4955.5670 0.0000 0.0000 0.0000 -93245.0686 0.0000 -93245.0686 -93245.0686 0.0000 -4087.8892 -4117.6896 369451.9076 -4087.8892 -4117.6896 LINE MINIMIZER BRACKET: DX 0.000510406 0.000102878 DU -0.455188 0.0236308 DUDX -1759.3 0.0782998 355.28 LINE MINIMIZER REDUCING GRADIENT FROM 4424.36 TO 4.42436 PRESSURE: 3406 -4203.15 -43.0776 -77.4435 -43.0776 -4322.41 22.9407 -77.4435 22.9407 -3777.86 GPRESSURE: 3406 -4221.16 -39.4744 -75.4834 -42.4453 -4344.45 21.1518 -76.3625 20.6242 -3796.5 ENERGY: 3406 3208.5220 4053.8115 5585.2186 12.7425 -111063.5008 4956.3495 0.0000 0.0000 0.0000 -93246.8566 0.0000 -93246.8566 -93246.8566 0.0000 -4101.1409 -4120.7034 369451.9076 -4101.1409 -4120.7034 PRESSURE: 3407 -4216.41 -43.9062 -81.1104 -43.9062 -4335.7 23.0891 -81.1104 23.0891 -3794.28 GPRESSURE: 3407 -4223.14 -40.7644 -78.1104 -42.8947 -4348.83 21.2617 -77.6042 21.0871 -3799.66 ENERGY: 3407 3212.9432 4053.1042 5585.1512 12.7789 -111068.6460 4957.2490 0.0000 0.0000 0.0000 -93247.4194 0.0000 -93247.4194 -93247.4194 0.0000 -4115.4616 -4123.8767 369451.9076 -4115.4616 -4123.8767 PRESSURE: 3408 -4245.44 -45.5861 -88.3853 -45.5861 -4364.9 23.5216 -88.3853 23.5216 -3829.93 GPRESSURE: 3408 -4226.76 -43.239 -83.288 -43.7044 -4357.51 21.4561 -80.0131 22.0036 -3806.12 ENERGY: 3408 3224.5641 4052.7156 5585.0594 12.8792 -111078.9490 4959.4149 0.0000 0.0000 0.0000 -93244.3159 0.0000 -93244.3159 -93244.3159 0.0000 -4146.7573 -4130.1298 369451.9076 -4146.7573 -4130.1298 LINE MINIMIZER BRACKET: DX 0.000566858 0.00113372 DU -0.56277 3.10352 DUDX -2048.09 340.751 5172.23 PRESSURE: 3409 -4214.68 -43.7889 -80.6375 -43.7889 -4333.95 23.0797 -80.6375 23.0797 -3792.11 GPRESSURE: 3409 -4222.9 -40.5912 -77.7718 -42.8287 -4348.27 21.2608 -77.4422 21.0399 -3799.24 ENERGY: 3409 3212.3270 4053.1755 5585.1590 12.7738 -111067.9845 4957.1275 0.0000 0.0000 0.0000 -93247.4218 0.0000 -93247.4218 -93247.4218 0.0000 -4113.5784 -4123.4687 369451.9076 -4113.5784 -4123.4687 LINE MINIMIZER BRACKET: DX 0.000494435 7.24227e-05 DU -0.565116 0.00234599 DUDX -2048.09 34.7663 340.751 PRESSURE: 3410 -4213.51 -43.719 -80.3309 -43.719 -4332.77 23.0691 -80.3309 23.0691 -3790.66 GPRESSURE: 3410 -4222.74 -40.4816 -77.5553 -42.7934 -4347.89 21.2555 -77.3468 21.0034 -3798.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 3211.9149 4053.2274 5585.1645 12.7703 -111067.5448 4957.0456 0.0000 0.0000 0.0000 -93247.4220 0.0000 -93247.4220 -93247.4220 0.0000 -4112.3134 -4123.2016 369451.9076 -4112.3134 -4123.2016 LINE MINIMIZER BRACKET: DX 0.000444992 4.94435e-05 DU -0.565393 0.000276261 DUDX -2048.09 -174.082 34.7663 PRESSURE: 3411 -4214.06 -43.7496 -80.4883 -43.7496 -4333.34 23.0731 -80.4883 23.0731 -3791.36 GPRESSURE: 3411 -4222.8 -40.5309 -77.6692 -42.8068 -4348.07 21.2568 -77.402 21.0198 -3799.09 ENERGY: 3411 3212.1137 4053.2019 5585.1619 12.7720 -111067.7504 4957.0851 0.0000 0.0000 0.0000 -93247.4158 0.0000 -93247.4158 -93247.4158 0.0000 -4112.9177 -4123.3234 369451.9076 -4112.9177 -4123.3234 LINE MINIMIZER BRACKET: DX 0.000444992 2.3953e-05 DU -0.565393 0.00618203 DUDX -2048.09 -174.082 -72.9444 PRESSURE: 3412 -4213.51 -43.719 -80.3309 -43.719 -4332.77 23.0691 -80.3309 23.0691 -3790.66 GPRESSURE: 3412 -4222.74 -40.4816 -77.5553 -42.7934 -4347.89 21.2555 -77.3468 21.0034 -3798.97 ENERGY: 3412 3211.9149 4053.2274 5585.1645 12.7703 -111067.5448 4957.0456 0.0000 0.0000 0.0000 -93247.4220 0.0000 -93247.4220 -93247.4220 0.0000 -4112.3134 -4123.2016 369451.9076 -4112.3134 -4123.2016 LINE MINIMIZER REDUCING GRADIENT FROM 3450.42 TO 3.45042 PRESSURE: 3413 -4227.52 -41.2283 -80.6949 -41.2283 -4346 23.1333 -80.6949 23.1333 -3808.88 GPRESSURE: 3413 -4221.2 -39.8741 -77.8886 -40.8186 -4344.16 20.8133 -76.729 20.4763 -3803.27 ENERGY: 3413 3217.3985 4051.2527 5585.1111 12.7812 -111073.3495 4957.8495 0.0000 0.0000 0.0000 -93248.9565 0.0000 -93248.9565 -93248.9565 0.0000 -4127.4694 -4122.8758 369451.9076 -4127.4694 -4122.8758 PRESSURE: 3414 -4242.41 -38.7186 -81.0727 -38.7186 -4359.98 23.2797 -81.0727 23.2797 -3827.82 GPRESSURE: 3414 -4219.78 -39.2098 -78.2293 -38.7871 -4340.44 20.4241 -76.1205 20.0007 -3807.6 ENERGY: 3414 3223.8979 4049.6002 5585.0672 12.7992 -111079.2179 4958.7465 0.0000 0.0000 0.0000 -93249.1069 0.0000 -93249.1069 -93249.1069 0.0000 -4143.4052 -4122.6059 369451.9076 -4143.4052 -4122.6059 PRESSURE: 3415 -4274.35 -33.9362 -81.8018 -33.9362 -4390.11 23.6249 -81.8018 23.6249 -3867.7 GPRESSURE: 3415 -4216.86 -37.9905 -78.8743 -34.834 -4332.97 19.5877 -74.8566 19.0069 -3816.17 ENERGY: 3415 3239.9520 4047.2613 5585.0075 12.8566 -111090.9301 4960.8303 0.0000 0.0000 0.0000 -93245.0224 0.0000 -93245.0224 -93245.0224 0.0000 -4177.3867 -4122.0000 369451.9076 -4177.3867 -4122.0000 LINE MINIMIZER BRACKET: DX 0.000647633 0.00129527 DU -0.150384 4.08449 DUDX -1275.5 905.176 5292.1 PRESSURE: 3416 -4236.37 -39.7133 -80.9151 -39.7133 -4354.29 23.2229 -80.9151 23.2229 -3820.15 GPRESSURE: 3416 -4220.31 -39.4754 -78.0862 -39.5989 -4341.88 20.5854 -76.3555 20.1963 -3805.83 ENERGY: 3416 3221.1899 4050.2192 5585.0836 12.7912 -111076.8420 4958.3783 0.0000 0.0000 0.0000 -93249.1799 0.0000 -93249.1799 -93249.1799 0.0000 -4136.9360 -4122.6719 369451.9076 -4136.9360 -4122.6719 LINE MINIMIZER BRACKET: DX 0.000389926 0.000257707 DU -0.223409 0.0730252 DUDX -1275.5 36.6299 905.176 PRESSURE: 3417 -4235.47 -39.8556 -80.8912 -39.8556 -4353.47 23.2213 -80.8912 23.2213 -3819.04 GPRESSURE: 3417 -4220.41 -39.5068 -78.0654 -39.7114 -4342.12 20.6165 -76.3905 20.2323 -3805.6 ENERGY: 3417 3220.7942 4050.3173 5585.0862 12.7901 -111076.5075 4958.3239 0.0000 0.0000 0.0000 -93249.1959 0.0000 -93249.1959 -93249.1959 0.0000 -4135.9931 -4122.7083 369451.9076 -4135.9931 -4122.7083 LINE MINIMIZER BRACKET: DX 0.000350934 3.89926e-05 DU -0.239445 0.0160361 DUDX -1275.5 -94.641 36.6299 PRESSURE: 3418 -4235.56 -39.8436 -80.8919 -39.8436 -4353.55 23.226 -80.8919 23.226 -3819.16 GPRESSURE: 3418 -4220.39 -39.5063 -78.0658 -39.7023 -4342.1 20.618 -76.3852 20.2333 -3805.62 ENERGY: 3418 3220.8336 4050.3074 5585.0859 12.7902 -111076.5423 4958.3293 0.0000 0.0000 0.0000 -93249.1959 0.0000 -93249.1959 -93249.1959 0.0000 -4136.0887 -4122.7059 369451.9076 -4136.0887 -4122.7059 LINE MINIMIZER BRACKET: DX 3.89926e-06 3.50934e-05 DU -2.07192e-05 0.0160568 DUDX -94.641 -81.5013 36.6299 PRESSURE: 3419 -4235.64 -39.8336 -80.8925 -39.8336 -4353.63 23.2248 -80.8925 23.2248 -3819.26 GPRESSURE: 3419 -4220.39 -39.5062 -78.0663 -39.6953 -4342.08 20.6138 -76.3805 20.2289 -3805.65 ENERGY: 3419 3220.8691 4050.2986 5585.0857 12.7903 -111076.5743 4958.3342 0.0000 0.0000 0.0000 -93249.1965 0.0000 -93249.1965 -93249.1965 0.0000 -4136.1755 -4122.7046 369451.9076 -4136.1755 -4122.7046 LINE MINIMIZER BRACKET: DX 3.50934e-06 3.1584e-05 DU -0.000600956 0.0166577 DUDX -81.5013 -69.6832 36.6299 PRESSURE: 3420 -4235.71 -39.824 -80.8916 -39.824 -4353.69 23.2228 -80.8916 23.2228 -3819.35 GPRESSURE: 3420 -4220.38 -39.5056 -78.0652 -39.688 -4342.06 20.6093 -76.3748 20.2237 -3805.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 3220.9011 4050.2906 5585.0855 12.7904 -111076.5999 4958.3386 0.0000 0.0000 0.0000 -93249.1939 0.0000 -93249.1939 -93249.1939 0.0000 -4136.2502 -4122.7002 369451.9076 -4136.2502 -4122.7002 LINE MINIMIZER BRACKET: DX 3.50934e-06 3.1584e-06 DU -0.000600956 0.00268443 DUDX -81.5013 -69.6832 -59.0393 PRESSURE: 3421 -4235.64 -39.8336 -80.8925 -39.8336 -4353.63 23.2248 -80.8925 23.2248 -3819.26 GPRESSURE: 3421 -4220.39 -39.5062 -78.0663 -39.6953 -4342.08 20.6138 -76.3805 20.2289 -3805.65 ENERGY: 3421 3220.8691 4050.2986 5585.0857 12.7903 -111076.5743 4958.3342 0.0000 0.0000 0.0000 -93249.1965 0.0000 -93249.1965 -93249.1965 0.0000 -4136.1755 -4122.7046 369451.9076 -4136.1755 -4122.7046 LINE MINIMIZER REDUCING GRADIENT FROM 2999.21 TO 2.99921 PRESSURE: 3422 -4235.67 -42.2545 -79.352 -42.2545 -4354.6 22.4156 -79.352 22.4156 -3811.19 GPRESSURE: 3422 -4222.09 -42.412 -77.85 -42.0322 -4343 20.1532 -76.2813 19.5048 -3800.3 ENERGY: 3422 3219.9625 4046.7548 5585.0438 12.7775 -111074.2127 4958.9906 0.0000 0.0000 0.0000 -93250.6835 0.0000 -93250.6835 -93250.6835 0.0000 -4133.8220 -4121.7986 369451.9076 -4133.8220 -4121.7986 PRESSURE: 3423 -4236.32 -44.683 -77.8526 -44.683 -4356.2 21.6192 -77.8526 21.6192 -3803.64 GPRESSURE: 3423 -4223.78 -45.2961 -77.6728 -44.3522 -4343.94 19.6798 -76.2169 18.7705 -3794.86 ENERGY: 3423 3219.8231 4043.4886 5585.0140 12.7759 -111071.8241 4959.7257 0.0000 0.0000 0.0000 -93250.9968 0.0000 -93250.9968 -93250.9968 0.0000 -4132.0536 -4120.8587 369451.9076 -4132.0536 -4120.8587 PRESSURE: 3424 -4239.69 -49.5636 -74.7443 -49.5636 -4361.2 19.9813 -74.7443 19.9813 -3790.7 GPRESSURE: 3424 -4227.29 -51.0009 -77.2251 -48.9293 -4345.76 18.5854 -75.9787 17.1571 -3784.33 ENERGY: 3424 3221.8508 4037.7891 5584.9904 12.8065 -111067.2173 4961.4402 0.0000 0.0000 0.0000 -93248.3404 0.0000 -93248.3404 -93248.3404 0.0000 -4130.5284 -4119.1278 369451.9076 -4130.5284 -4119.1278 LINE MINIMIZER BRACKET: DX 0.000674374 0.00134875 DU -0.313305 2.65642 DUDX -1350.78 301.66 3626.56 PRESSURE: 3425 -4236.14 -44.2056 -78.1373 -44.2056 -4355.83 21.7944 -78.1373 21.7944 -3805.06 GPRESSURE: 3425 -4223.44 -44.7314 -77.6974 -43.8993 -4343.74 19.7914 -76.22 18.9366 -3795.91 ENERGY: 3425 3219.7899 4044.1096 5585.0189 12.7753 -111072.2841 4959.5747 0.0000 0.0000 0.0000 -93251.0156 0.0000 -93251.0156 -93251.0156 0.0000 -4132.3426 -4121.0331 369451.9076 -4132.3426 -4121.0331 LINE MINIMIZER BRACKET: DX 0.000541629 0.000132746 DU -0.332154 0.0188491 DUDX -1350.78 -24.0192 301.66 PRESSURE: 3426 -4236.14 -44.2625 -78.1108 -44.2625 -4355.87 21.7782 -78.1108 21.7782 -3804.91 GPRESSURE: 3426 -4223.47 -44.798 -77.6976 -43.9538 -4343.77 19.7816 -76.2223 18.9216 -3795.8 ENERGY: 3426 3219.7919 4044.0470 5585.0184 12.7754 -111072.2346 4959.5897 0.0000 0.0000 0.0000 -93251.0123 0.0000 -93251.0123 -93251.0123 0.0000 -4132.3091 -4121.0121 369451.9076 -4132.3091 -4121.0121 LINE MINIMIZER BRACKET: DX 0.000541629 1.32746e-05 DU -0.332154 0.00331569 DUDX -1350.78 -24.0192 8.57656 PRESSURE: 3427 -4236.14 -44.2115 -78.131 -44.2115 -4355.83 21.7908 -78.131 21.7908 -3805.04 GPRESSURE: 3427 -4223.44 -44.7381 -77.6938 -43.905 -4343.74 19.7884 -76.2167 18.933 -3795.9 ENERGY: 3427 3219.7901 4044.1033 5585.0189 12.7753 -111072.2754 4959.5762 0.0000 0.0000 0.0000 -93251.0116 0.0000 -93251.0116 -93251.0116 0.0000 -4132.3354 -4121.0272 369451.9076 -4132.3354 -4121.0272 LINE MINIMIZER BRACKET: DX 0.000541629 1.32746e-06 DU -0.332154 0.00405454 DUDX -1350.78 -24.0192 -20.751 PRESSURE: 3428 -4236.14 -44.2056 -78.1373 -44.2056 -4355.83 21.7944 -78.1373 21.7944 -3805.06 GPRESSURE: 3428 -4223.44 -44.7314 -77.6975 -43.8993 -4343.74 19.7914 -76.2201 18.9366 -3795.91 ENERGY: 3428 3219.7899 4044.1096 5585.0189 12.7753 -111072.2841 4959.5747 0.0000 0.0000 0.0000 -93251.0157 0.0000 -93251.0157 -93251.0157 0.0000 -4132.3426 -4121.0331 369451.9076 -4132.3426 -4121.0331 LINE MINIMIZER REDUCING GRADIENT FROM 3797.15 TO 3.79715 PRESSURE: 3429 -4226.02 -44.7956 -77.2605 -44.7956 -4347.27 20.6774 -77.2605 20.6774 -3804.5 GPRESSURE: 3429 -4220.26 -43.9336 -78.2796 -42.5376 -4342.07 19.355 -76.4696 19.4334 -3798.63 ENERGY: 3429 3216.5149 4040.8762 5584.9857 12.7858 -111068.0273 4960.2698 0.0000 0.0000 0.0000 -93252.5949 0.0000 -93252.5949 -93252.5949 0.0000 -4125.9326 -4120.3174 369451.9076 -4125.9326 -4120.3174 PRESSURE: 3430 -4216.78 -45.3127 -76.387 -45.3127 -4339.5 19.5919 -76.387 19.5919 -3804.8 GPRESSURE: 3430 -4217.14 -43.0232 -78.8748 -41.0673 -4340.41 18.892 -76.728 19.914 -3801.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 3214.1379 4037.9486 5584.9656 12.8084 -111063.8389 4961.0663 0.0000 0.0000 0.0000 -93252.9120 0.0000 -93252.9120 -93252.9120 0.0000 -4120.3611 -4119.6617 369451.9076 -4120.3611 -4119.6617 PRESSURE: 3431 -4200.92 -46.4472 -74.6109 -46.4472 -4326.24 17.6218 -74.6109 17.6218 -3807.86 GPRESSURE: 3431 -4211.07 -41.1662 -80.0446 -38.0903 -4337.07 18.0133 -77.2331 20.9106 -3807.23 ENERGY: 3431 3212.0939 4033.0128 5584.9649 12.8904 -111055.6126 4962.9764 0.0000 0.0000 0.0000 -93249.6743 0.0000 -93249.6743 -93249.6743 0.0000 -4111.6706 -4118.4574 369451.9076 -4111.6706 -4118.4574 LINE MINIMIZER BRACKET: DX 0.000587416 0.00117483 DU -0.317109 3.23775 DUDX -1609.17 590.396 5038.15 PRESSURE: 3432 -4219.11 -45.1526 -76.6259 -45.1526 -4341.43 19.8724 -76.6259 19.8724 -3804.68 GPRESSURE: 3432 -4217.94 -43.2392 -78.7287 -41.4276 -4340.82 19.0137 -76.6714 19.7895 -3800.73 ENERGY: 3432 3214.6719 4038.6837 5584.9696 12.8013 -111064.9286 4960.8483 0.0000 0.0000 0.0000 -93252.9537 0.0000 -93252.9537 -93252.9537 0.0000 -4121.7379 -4119.8291 369451.9076 -4121.7379 -4119.8291 LINE MINIMIZER BRACKET: DX 0.000433993 0.000153423 DU -0.3588 0.0416907 DUDX -1609.17 14.637 590.396 PRESSURE: 3433 -4219.78 -45.1147 -76.6841 -45.1147 -4342 19.9363 -76.6841 19.9363 -3804.63 GPRESSURE: 3433 -4218.18 -43.3087 -78.6785 -41.537 -4340.94 19.0323 -76.646 19.7383 -3800.51 ENERGY: 3433 3214.8341 4038.8955 5584.9709 12.7995 -111065.2358 4960.7879 0.0000 0.0000 0.0000 -93252.9479 0.0000 -93252.9479 -93252.9479 0.0000 -4122.1357 -4119.8754 369451.9076 -4122.1357 -4119.8754 LINE MINIMIZER BRACKET: DX 4.33993e-05 0.000153423 DU -0.0058063 0.0416907 DUDX -148.007 14.637 590.396 PRESSURE: 3434 -4219.17 -45.1496 -76.6323 -45.1496 -4341.49 19.8787 -76.6323 19.8787 -3804.68 GPRESSURE: 3434 -4217.97 -43.2467 -78.7249 -41.4392 -4340.83 19.016 -76.6695 19.7844 -3800.71 ENERGY: 3434 3214.6879 4038.7048 5584.9697 12.8011 -111064.9621 4960.8423 0.0000 0.0000 0.0000 -93252.9563 0.0000 -93252.9563 -93252.9563 0.0000 -4121.7804 -4119.8367 369451.9076 -4121.7804 -4119.8367 LINE MINIMIZER BRACKET: DX 3.90593e-05 4.33993e-06 DU -0.00836206 0.00255576 DUDX -148.007 -1.62192 14.637 LINE MINIMIZER REDUCING GRADIENT FROM 3688.71 TO 3.68871 PRESSURE: 3435 -4223.5 -46.988 -76.8957 -46.988 -4342.57 19.4013 -76.8957 19.4013 -3805.48 GPRESSURE: 3435 -4218.79 -45.1737 -79.8867 -43.2141 -4338.01 18.4438 -76.9958 20.0931 -3798.18 ENERGY: 3435 3216.3016 4038.5211 5584.9433 12.7721 -111068.7064 4961.6349 0.0000 0.0000 0.0000 -93254.5333 0.0000 -93254.5333 -93254.5333 0.0000 -4123.8494 -4118.3268 369451.9076 -4123.8494 -4118.3268 PRESSURE: 3436 -4228.73 -48.8088 -77.0974 -48.8088 -4344.42 18.9139 -77.0974 18.9139 -3807.07 GPRESSURE: 3436 -4219.71 -47.0444 -80.9919 -44.9291 -4335.17 17.8179 -77.2661 20.3418 -3795.69 ENERGY: 3436 3218.7955 4038.6164 5584.9272 12.7482 -111072.5073 4962.5270 0.0000 0.0000 0.0000 -93254.8930 0.0000 -93254.8930 -93254.8930 0.0000 -4126.7382 -4116.8575 369451.9076 -4126.7382 -4116.8575 PRESSURE: 3437 -4241.42 -52.5351 -77.4584 -52.5351 -4350.51 18.0443 -77.4584 18.0443 -3812.69 GPRESSURE: 3437 -4221.37 -50.7328 -83.176 -48.3268 -4329.55 16.5417 -77.767 20.8168 -3790.88 ENERGY: 3437 3226.4376 4039.6452 5584.9258 12.7155 -111080.1883 4964.6231 0.0000 0.0000 0.0000 -93251.8411 0.0000 -93251.8411 -93251.8411 0.0000 -4134.8739 -4113.9326 369451.9076 -4134.8739 -4113.9326 LINE MINIMIZER BRACKET: DX 0.000590944 0.00118189 DU -0.359634 3.0519 DUDX -1602.87 493.876 4732.89 PRESSURE: 3438 -4227.5 -48.3962 -77.0846 -48.3962 -4343.94 19.0197 -77.0846 19.0197 -3806.65 GPRESSURE: 3438 -4219.52 -46.6256 -80.7768 -44.5428 -4335.81 17.9594 -77.2375 20.2858 -3796.26 ENERGY: 3438 3218.1603 4038.5708 5584.9299 12.7531 -111071.6606 4962.3184 0.0000 0.0000 0.0000 -93254.9282 0.0000 -93254.9282 -93254.9282 0.0000 -4126.0300 -4117.1934 369451.9076 -4126.0300 -4117.1934 LINE MINIMIZER BRACKET: DX 0.000458579 0.000132366 DU -0.394833 0.0351991 DUDX -1602.87 23.0987 493.876 PRESSURE: 3439 -4227.08 -48.2537 -77.0436 -48.2537 -4343.78 19.0634 -77.0436 19.0634 -3806.51 GPRESSURE: 3439 -4219.45 -46.4806 -80.6658 -44.4097 -4336.03 18.0145 -77.1908 20.2738 -3796.44 ENERGY: 3439 3217.9505 4038.5582 5584.9310 12.7549 -111071.3644 4962.2473 0.0000 0.0000 0.0000 -93254.9225 0.0000 -93254.9225 -93254.9225 0.0000 -4125.7905 -4117.3072 369451.9076 -4125.7905 -4117.3072 LINE MINIMIZER BRACKET: DX 4.58579e-05 0.000132366 DU -0.00570669 0.0351991 DUDX -139.813 23.0987 493.876 PRESSURE: 3440 -4227.47 -48.3856 -77.0766 -48.3856 -4343.93 19.0269 -77.0766 19.0269 -3806.65 GPRESSURE: 3440 -4219.52 -46.6152 -80.7618 -44.5329 -4335.83 17.9679 -77.2287 20.2871 -3796.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 3218.1391 4038.5694 5584.9300 12.7533 -111071.6396 4962.3113 0.0000 0.0000 0.0000 -93254.9366 0.0000 -93254.9366 -93254.9366 0.0000 -4126.0150 -4117.2140 369451.9076 -4126.0150 -4117.2140 LINE MINIMIZER BRACKET: DX 4.12721e-05 4.58579e-06 DU -0.0141292 0.00842253 DUDX -139.813 6.76475 23.0987 PRESSURE: 3441 -4227.43 -48.3746 -77.0755 -48.3746 -4343.92 19.0325 -77.0755 19.0325 -3806.64 GPRESSURE: 3441 -4219.52 -46.604 -80.7546 -44.5224 -4335.85 17.9744 -77.2271 20.2876 -3796.31 ENERGY: 3441 3218.1200 4038.5682 5584.9301 12.7534 -111071.6176 4962.3049 0.0000 0.0000 0.0000 -93254.9410 0.0000 -93254.9410 -93254.9410 0.0000 -4125.9981 -4117.2290 369451.9076 -4125.9981 -4117.2290 LINE MINIMIZER BRACKET: DX 3.71449e-05 4.12721e-06 DU -0.0185397 0.00441051 DUDX -139.813 -7.9123 6.76475 PRESSURE: 3442 -4227.44 -48.3759 -77.0756 -48.3759 -4343.92 19.0321 -77.0756 19.0321 -3806.64 GPRESSURE: 3442 -4219.52 -46.6054 -80.7553 -44.5237 -4335.85 17.974 -77.2273 20.2878 -3796.31 ENERGY: 3442 3218.1219 4038.5684 5584.9301 12.7534 -111071.6203 4962.3055 0.0000 0.0000 0.0000 -93254.9410 0.0000 -93254.9410 -93254.9410 0.0000 -4126.0003 -4117.2280 369451.9076 -4126.0003 -4117.2280 LINE MINIMIZER BRACKET: DX 4.12721e-07 3.71449e-06 DU -3.28101e-05 0.00444332 DUDX -7.9123 -6.44577 6.76475 PRESSURE: 3443 -4227.44 -48.3771 -77.0757 -48.3771 -4343.92 19.0319 -77.0757 19.0319 -3806.65 GPRESSURE: 3443 -4219.52 -46.6066 -80.756 -44.5248 -4335.85 17.9737 -77.2275 20.288 -3796.31 ENERGY: 3443 3218.1236 4038.5685 5584.9301 12.7534 -111071.6227 4962.3061 0.0000 0.0000 0.0000 -93254.9410 0.0000 -93254.9410 -93254.9410 0.0000 -4126.0022 -4117.2270 369451.9076 -4126.0022 -4117.2270 LINE MINIMIZER BRACKET: DX 3.71449e-07 3.34304e-06 DU -2.58729e-06 0.0044459 DUDX -6.44577 -5.12592 6.76475 PRESSURE: 3444 -4227.44 -48.3781 -77.0758 -48.3781 -4343.92 19.0316 -77.0758 19.0316 -3806.65 GPRESSURE: 3444 -4219.52 -46.6076 -80.7566 -44.5258 -4335.85 17.9733 -77.2276 20.2881 -3796.3 ENERGY: 3444 3218.1252 4038.5686 5584.9301 12.7534 -111071.6249 4962.3066 0.0000 0.0000 0.0000 -93254.9411 0.0000 -93254.9411 -93254.9411 0.0000 -4126.0040 -4117.2262 369451.9076 -4126.0040 -4117.2262 LINE MINIMIZER BRACKET: DX 3.34304e-07 3.00873e-06 DU -2.56048e-05 0.00447151 DUDX -5.12592 -3.9378 6.76475 PRESSURE: 3445 -4227.45 -48.3793 -77.076 -48.3793 -4343.92 19.0315 -77.076 19.0315 -3806.65 GPRESSURE: 3445 -4219.52 -46.6088 -80.7572 -44.527 -4335.85 17.9731 -77.2278 20.2884 -3796.3 ENERGY: 3445 3218.1265 4038.5686 5584.9301 12.7534 -111071.6264 4962.3071 0.0000 0.0000 0.0000 -93254.9407 0.0000 -93254.9407 -93254.9407 0.0000 -4126.0052 -4117.2251 369451.9076 -4126.0052 -4117.2251 LINE MINIMIZER BRACKET: DX 3.34304e-07 3.00873e-07 DU -2.56048e-05 0.000348702 DUDX -5.12592 -3.9378 -2.86831 PRESSURE: 3446 -4227.44 -48.3781 -77.0758 -48.3781 -4343.92 19.0316 -77.0758 19.0316 -3806.65 GPRESSURE: 3446 -4219.52 -46.6076 -80.7566 -44.5258 -4335.85 17.9733 -77.2276 20.2881 -3796.3 ENERGY: 3446 3218.1252 4038.5686 5584.9301 12.7534 -111071.6248 4962.3066 0.0000 0.0000 0.0000 -93254.9411 0.0000 -93254.9411 -93254.9411 0.0000 -4126.0040 -4117.2262 369451.9076 -4126.0040 -4117.2262 LINE MINIMIZER REDUCING GRADIENT FROM 3544.4 TO 3.5444 PRESSURE: 3447 -4236.55 -46.8818 -76.5882 -46.8818 -4358 17.857 -76.5882 17.857 -3809.63 GPRESSURE: 3447 -4221.14 -46.6312 -80.2874 -44.1118 -4339.42 17.1802 -77.2949 19.9125 -3794.41 ENERGY: 3447 3221.4034 4041.0189 5584.9107 12.7019 -111080.0666 4963.5276 0.0000 0.0000 0.0000 -93256.5042 0.0000 -93256.5042 -93256.5042 0.0000 -4134.7269 -4118.3202 369451.9076 -4134.7269 -4118.3202 PRESSURE: 3448 -4246.4 -45.4879 -76.0518 -45.4879 -4372.87 16.6909 -76.0518 16.6909 -3813.37 GPRESSURE: 3448 -4222.73 -46.7318 -79.7738 -43.7785 -4343.02 16.3697 -77.308 19.5122 -3792.54 ENERGY: 3448 3225.4299 4043.7570 5584.9022 12.6603 -111088.5467 4964.8403 0.0000 0.0000 0.0000 -93256.9570 0.0000 -93256.9570 -93256.9570 0.0000 -4144.2150 -4119.4323 369451.9076 -4144.2150 -4119.4323 PRESSURE: 3449 -4268.59 -42.6304 -74.9204 -42.6304 -4404.5 14.4529 -74.9204 14.4529 -3822.75 GPRESSURE: 3449 -4226.07 -46.7651 -78.6963 -42.9597 -4349.87 14.7285 -77.2979 18.7015 -3788.56 ENERGY: 3449 3235.7318 4050.0965 5584.9184 12.6069 -111105.4333 4967.7540 0.0000 0.0000 0.0000 -93254.3257 0.0000 -93254.3257 -93254.3257 0.0000 -4165.2833 -4121.5003 369451.9076 -4165.2833 -4121.5003 LINE MINIMIZER BRACKET: DX 0.000596346 0.00119269 DU -0.45283 2.63133 DUDX -1676.04 198.346 3977.05 PRESSURE: 3450 -4245.35 -45.6436 -76.1177 -45.6436 -4371.28 16.8073 -76.1177 16.8073 -3812.92 GPRESSURE: 3450 -4222.57 -46.7351 -79.8369 -43.8244 -4342.63 16.451 -77.3162 19.5514 -3792.71 TIMING: 3450 CPU: 38.7872, 0.010861/step Wall: 38.7872, 0.010861/step, 0.00165933 hours remaining, 3827.906250 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: 3450 3224.9781 4043.4601 5584.9026 12.6641 -111087.6525 4964.7001 0.0000 0.0000 0.0000 -93256.9475 0.0000 -93256.9475 -93256.9475 0.0000 -4143.1821 -4119.3016 369451.9076 -4143.1821 -4119.3016 LINE MINIMIZER BRACKET: DX 6.17543e-05 0.00119269 DU -0.00954339 2.63133 DUDX 3.92268 198.346 3977.05 PRESSURE: 3451 -4246.4 -45.4879 -76.0518 -45.4879 -4372.87 16.6909 -76.0518 16.6909 -3813.37 GPRESSURE: 3451 -4222.73 -46.7318 -79.7738 -43.7785 -4343.02 16.3697 -77.308 19.5122 -3792.54 ENERGY: 3451 3225.4299 4043.7570 5584.9022 12.6603 -111088.5467 4964.8403 0.0000 0.0000 0.0000 -93256.9570 0.0000 -93256.9570 -93256.9570 0.0000 -4144.2150 -4119.4323 369451.9076 -4144.2150 -4119.4323 LINE MINIMIZER REDUCING GRADIENT FROM 3283.26 TO 3.28326 PRESSURE: 3452 -4235.75 -43.9472 -74.7561 -43.9472 -4359.74 16.2248 -74.7561 16.2248 -3813.59 GPRESSURE: 3452 -4220.35 -44.1582 -77.9239 -40.4683 -4337.46 16.0668 -76.132 19.7775 -3799.26 ENERGY: 3452 3221.9348 4046.2594 5584.9196 12.6385 -111089.7835 4965.8530 0.0000 0.0000 0.0000 -93258.1782 0.0000 -93258.1782 -93258.1782 0.0000 -4136.3622 -4119.0241 369451.9076 -4136.3622 -4119.0241 PRESSURE: 3453 -4225.95 -42.3559 -73.5368 -42.3559 -4347.38 15.7595 -73.5368 15.7595 -3814.59 GPRESSURE: 3453 -4218.08 -41.5203 -76.1584 -37.0877 -4331.95 15.7335 -75.046 20.0047 -3806.08 ENERGY: 3453 3219.3186 4049.0750 5584.9489 12.6304 -111091.0907 4966.9494 0.0000 0.0000 0.0000 -93258.1683 0.0000 -93258.1683 -93258.1683 0.0000 -4129.3104 -4118.7027 369451.9076 -4129.3104 -4118.7027 LINE MINIMIZER BRACKET: DX 0.000595493 0.000595493 DU -1.22119 0.00986227 DUDX -3283.26 -1150.72 988.304 PRESSURE: 3454 -4230.79 -43.1878 -74.1791 -43.1878 -4353.59 16.0005 -74.1791 16.0005 -3814.01 GPRESSURE: 3454 -4219.19 -42.8872 -77.0755 -38.8287 -4334.77 15.9077 -75.6195 19.8996 -3802.63 ENERGY: 3454 3220.5354 4047.6081 5584.9326 12.6328 -111090.4262 4966.3828 0.0000 0.0000 0.0000 -93258.3346 0.0000 -93258.3346 -93258.3346 0.0000 -4132.7938 -4118.8636 369451.9076 -4132.7938 -4118.8636 LINE MINIMIZER BRACKET: DX 0.000293522 0.000301971 DU -0.156419 0.166281 DUDX -1150.72 -97.4012 988.304 PRESSURE: 3455 -4230.28 -43.1164 -74.1093 -43.1164 -4352.97 15.9724 -74.1093 15.9724 -3814.06 GPRESSURE: 3455 -4219.06 -42.7611 -76.9782 -38.6668 -4334.5 15.8873 -75.557 19.906 -3802.98 ENERGY: 3455 3220.4036 4047.7511 5584.9341 12.6324 -111090.4913 4966.4384 0.0000 0.0000 0.0000 -93258.3317 0.0000 -93258.3317 -93258.3317 0.0000 -4132.4355 -4118.8459 369451.9076 -4132.4355 -4118.8459 LINE MINIMIZER BRACKET: DX 0.000293522 3.01971e-05 DU -0.156419 0.00293182 DUDX -1150.72 -97.4012 11.066 PRESSURE: 3456 -4230.66 -43.1686 -74.1633 -43.1686 -4353.43 15.9917 -74.1633 15.9917 -3814.01 GPRESSURE: 3456 -4219.16 -42.854 -77.0532 -38.7868 -4334.7 15.9006 -75.6054 19.8995 -3802.71 ENERGY: 3456 3220.5022 4047.6438 5584.9330 12.6327 -111090.4420 4966.3967 0.0000 0.0000 0.0000 -93258.3337 0.0000 -93258.3337 -93258.3337 0.0000 -4132.7034 -4118.8587 369451.9076 -4132.7034 -4118.8587 LINE MINIMIZER BRACKET: DX 0.000293522 7.56138e-06 DU -0.156419 0.000886889 DUDX -1150.72 -97.4012 -70.2615 PRESSURE: 3457 -4230.79 -43.1878 -74.1791 -43.1878 -4353.59 16.0005 -74.1791 16.0005 -3814.01 GPRESSURE: 3457 -4219.19 -42.8872 -77.0755 -38.8287 -4334.77 15.9077 -75.6195 19.8996 -3802.63 ENERGY: 3457 3220.5354 4047.6081 5584.9326 12.6328 -111090.4262 4966.3828 0.0000 0.0000 0.0000 -93258.3346 0.0000 -93258.3346 -93258.3346 0.0000 -4132.7938 -4118.8636 369451.9076 -4132.7938 -4118.8636 LINE MINIMIZER REDUCING GRADIENT FROM 3191.52 TO 3.19152 PRESSURE: 3458 -4221.26 -44.3027 -74.7107 -44.3027 -4342.81 16.0735 -74.7107 16.0735 -3802.63 GPRESSURE: 3458 -4218.6 -43.4305 -77.3639 -39.4355 -4334.17 15.673 -75.8525 19.4923 -3800.11 ENERGY: 3458 3217.1298 4048.4194 5584.9447 12.6282 -111088.8964 4966.6172 0.0000 0.0000 0.0000 -93259.1572 0.0000 -93259.1572 -93259.1572 0.0000 -4122.2334 -4117.6290 369451.9076 -4122.2334 -4117.6290 PRESSURE: 3459 -4211.81 -45.4189 -75.2547 -45.4189 -4332.24 16.1295 -75.2547 16.1295 -3791.52 GPRESSURE: 3459 -4217.94 -43.9719 -77.6618 -40.0465 -4333.61 15.4114 -76.0966 19.0609 -3797.7 ENERGY: 3459 3213.9255 4049.3029 5584.9592 12.6258 -111087.3819 4966.8692 0.0000 0.0000 0.0000 -93259.6992 0.0000 -93259.6992 -93259.6992 0.0000 -4111.8548 -4116.4160 369451.9076 -4111.8548 -4116.4160 PRESSURE: 3460 -4193.43 -47.7057 -76.2761 -47.7057 -4311.65 16.2597 -76.2761 16.2597 -3769.68 GPRESSURE: 3460 -4216.64 -45.098 -78.1895 -41.3143 -4332.53 14.8969 -76.5128 18.1994 -3792.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 3208.1214 4051.2865 5584.9958 12.6276 -111084.3452 4967.4270 0.0000 0.0000 0.0000 -93259.8870 0.0000 -93259.8870 -93259.8870 0.0000 -4091.5861 -4113.9866 369451.9076 -4091.5861 -4113.9866 PRESSURE: 3461 -4159.01 -52.2675 -78.4045 -52.2675 -4272.56 16.5227 -78.4045 16.5227 -3728.2 GPRESSURE: 3461 -4214.37 -47.301 -79.3302 -43.8213 -4330.48 13.8118 -77.4429 16.421 -3783.29 ENERGY: 3461 3198.9373 4056.1194 5585.0986 12.6575 -111078.4895 4968.7651 0.0000 0.0000 0.0000 -93256.9115 0.0000 -93256.9115 -93256.9115 0.0000 -4053.2581 -4109.3793 369451.9076 -4053.2581 -4109.3793 LINE MINIMIZER BRACKET: DX 0.000622393 0.00124479 DU -0.187795 2.97545 DUDX -1328.73 540.014 4302.15 PRESSURE: 3462 -4199.22 -46.9682 -75.9427 -46.9682 -4318.14 16.2362 -75.9427 16.2362 -3776.6 GPRESSURE: 3462 -4217.02 -44.7341 -78.0164 -40.9048 -4332.83 15.0826 -76.3715 18.4974 -3794.35 ENERGY: 3462 3209.8953 4050.6188 5584.9830 12.6261 -111085.2925 4967.2402 0.0000 0.0000 0.0000 -93259.9292 0.0000 -93259.9292 -93259.9292 0.0000 -4097.9876 -4114.7373 369451.9076 -4097.9876 -4114.7373 LINE MINIMIZER BRACKET: DX 0.000422748 0.000199646 DU -0.229975 0.0421803 DUDX -1328.73 -60.1876 540.014 PRESSURE: 3463 -4198.55 -47.058 -75.9797 -47.058 -4317.4 16.2431 -75.9797 16.2431 -3775.82 GPRESSURE: 3463 -4216.96 -44.7831 -78.0358 -40.9585 -4332.78 15.0667 -76.3874 18.4685 -3794.17 ENERGY: 3463 3209.6946 4050.6913 5584.9844 12.6262 -111085.1712 4967.2605 0.0000 0.0000 0.0000 -93259.9142 0.0000 -93259.9142 -93259.9142 0.0000 -4097.2576 -4114.6369 369451.9076 -4097.2576 -4114.6369 LINE MINIMIZER BRACKET: DX 0.000422748 2.21323e-05 DU -0.229975 0.0149587 DUDX -1328.73 -60.1876 6.27299 PRESSURE: 3464 -4199.15 -46.9741 -75.9462 -46.9741 -4318.07 16.2366 -75.9462 16.2366 -3776.53 GPRESSURE: 3464 -4217.01 -44.736 -78.0186 -40.9071 -4332.83 15.0805 -76.373 18.4943 -3794.34 ENERGY: 3464 3209.8752 4050.6260 5584.9831 12.6261 -111085.2797 4967.2422 0.0000 0.0000 0.0000 -93259.9271 0.0000 -93259.9271 -93259.9271 0.0000 -4097.9139 -4114.7265 369451.9076 -4097.9139 -4114.7265 LINE MINIMIZER BRACKET: DX 0.000422748 2.21323e-06 DU -0.229975 0.00208467 DUDX -1328.73 -60.1876 -53.5428 PRESSURE: 3465 -4199.22 -46.9682 -75.9427 -46.9682 -4318.14 16.2362 -75.9427 16.2362 -3776.6 GPRESSURE: 3465 -4217.02 -44.7341 -78.0164 -40.9048 -4332.83 15.0826 -76.3715 18.4974 -3794.35 ENERGY: 3465 3209.8953 4050.6188 5584.9830 12.6261 -111085.2925 4967.2402 0.0000 0.0000 0.0000 -93259.9292 0.0000 -93259.9292 -93259.9292 0.0000 -4097.9876 -4114.7373 369451.9076 -4097.9876 -4114.7373 LINE MINIMIZER REDUCING GRADIENT FROM 3140.78 TO 3.14078 PRESSURE: 3466 -4193.75 -45.0082 -76.3724 -45.0082 -4316.24 16.7859 -76.3724 16.7859 -3768.33 GPRESSURE: 3466 -4213.83 -43.3489 -77.722 -39.9203 -4333.87 16.1542 -75.8314 18.7569 -3788.86 ENERGY: 3466 3209.2614 4052.5644 5585.0115 12.6527 -111088.8210 4967.9457 0.0000 0.0000 0.0000 -93261.3852 0.0000 -93261.3852 -93261.3852 0.0000 -4092.7743 -4112.1880 369451.9076 -4092.7743 -4112.1880 PRESSURE: 3467 -4189.02 -43.0133 -76.8026 -43.0133 -4315.08 17.4231 -76.8026 17.4231 -3760.71 GPRESSURE: 3467 -4210.72 -41.9087 -77.4205 -38.8981 -4335 17.3041 -75.2897 19.0933 -3783.42 ENERGY: 3467 3209.2660 4054.7662 5585.0509 12.6860 -111092.4207 4968.7201 0.0000 0.0000 0.0000 -93261.9315 0.0000 -93261.9315 -93261.9315 0.0000 -4088.2717 -4109.7141 369451.9076 -4088.2717 -4109.7141 PRESSURE: 3468 -4181.4 -39.0541 -77.701 -39.0541 -4314.69 18.5576 -77.701 18.5576 -3747.32 GPRESSURE: 3468 -4204.39 -38.995 -76.8425 -36.8269 -4337.19 19.4281 -74.2144 19.5693 -3772.6 ENERGY: 3468 3211.1963 4059.9382 5585.1627 12.7725 -111099.5877 4970.4834 0.0000 0.0000 0.0000 -93260.0346 0.0000 -93260.0346 -93260.0346 0.0000 -4081.1384 -4104.7278 369451.9076 -4081.1384 -4104.7278 LINE MINIMIZER BRACKET: DX 0.000615822 0.00123164 DU -0.546241 1.8969 DUDX -1583.92 -21.5184 3125.96 PRESSURE: 3469 -4188.11 -42.6101 -76.9126 -42.6101 -4314.91 17.5733 -76.9126 17.5733 -3759.26 GPRESSURE: 3469 -4210.05 -41.6122 -77.3832 -38.6885 -4335.21 17.5553 -75.202 19.1791 -3782.34 ENERGY: 3469 3209.3436 4055.2373 5585.0601 12.6935 -111093.1227 4968.8834 0.0000 0.0000 0.0000 -93261.9048 0.0000 -93261.9048 -93261.9048 0.0000 -4087.4287 -4109.2015 369451.9076 -4087.4287 -4109.2015 LINE MINIMIZER BRACKET: DX 0.000615822 0.000123164 DU -0.546241 0.0267152 DUDX -1583.92 -21.5184 291.759 PRESSURE: 3470 -4188.92 -42.9711 -76.8116 -42.9711 -4315.04 17.4377 -76.8116 17.4377 -3760.56 GPRESSURE: 3470 -4210.64 -41.8774 -77.4143 -38.8748 -4335 17.3289 -75.2787 19.1015 -3783.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 3209.2726 4054.8128 5585.0518 12.6868 -111092.4785 4968.7363 0.0000 0.0000 0.0000 -93261.9181 0.0000 -93261.9181 -93261.9181 0.0000 -4088.1732 -4109.6495 369451.9076 -4088.1732 -4109.6495 LINE MINIMIZER BRACKET: DX 0.000615822 1.23164e-05 DU -0.546241 0.0133737 DUDX -1583.92 -21.5184 9.81201 PRESSURE: 3471 -4189.01 -43.0099 -76.8033 -43.0099 -4315.07 17.4251 -76.8033 17.4251 -3760.7 GPRESSURE: 3471 -4210.71 -41.9063 -77.4197 -38.8967 -4335 17.3072 -75.2883 19.0947 -3783.41 ENERGY: 3471 3209.2667 4054.7708 5585.0510 12.6861 -111092.4256 4968.7217 0.0000 0.0000 0.0000 -93261.9292 0.0000 -93261.9292 -93261.9292 0.0000 -4088.2609 -4109.7067 369451.9076 -4088.2609 -4109.7067 LINE MINIMIZER BRACKET: DX 0.000615822 1.23164e-06 DU -0.546241 0.00226968 DUDX -1583.92 -21.5184 -18.3826 PRESSURE: 3472 -4189.02 -43.0133 -76.8026 -43.0133 -4315.08 17.4231 -76.8026 17.4231 -3760.71 GPRESSURE: 3472 -4210.72 -41.9087 -77.4205 -38.8981 -4335 17.3041 -75.2896 19.0933 -3783.42 ENERGY: 3472 3209.2660 4054.7662 5585.0509 12.6860 -111092.4207 4968.7201 0.0000 0.0000 0.0000 -93261.9315 0.0000 -93261.9315 -93261.9315 0.0000 -4088.2717 -4109.7141 369451.9076 -4088.2717 -4109.7141 LINE MINIMIZER REDUCING GRADIENT FROM 3459.49 TO 3.45949 PRESSURE: 3473 -4202.29 -41.7346 -76.8178 -41.7346 -4324.81 18.693 -76.8178 18.693 -3779.4 GPRESSURE: 3473 -4212.67 -40.8862 -76.423 -38.2994 -4333.81 18.4544 -74.1537 19.8704 -3789.53 ENERGY: 3473 3213.3680 4056.5235 5585.0870 12.7053 -111100.6812 4969.6259 0.0000 0.0000 0.0000 -93263.3715 0.0000 -93263.3715 -93263.3715 0.0000 -4102.1680 -4112.0019 369451.9076 -4102.1680 -4112.0019 PRESSURE: 3474 -4216.28 -40.507 -76.7578 -40.507 -4335.32 19.8433 -76.7578 19.8433 -3798.76 GPRESSURE: 3474 -4214.62 -39.9052 -75.3398 -37.7306 -4332.66 19.4765 -72.9365 20.5191 -3795.65 ENERGY: 3474 3218.2759 4058.5552 5585.1341 12.7325 -111108.9500 4970.6096 0.0000 0.0000 0.0000 -93263.6426 0.0000 -93263.6426 -93263.6426 0.0000 -4116.7865 -4114.3097 369451.9076 -4116.7865 -4114.3097 PRESSURE: 3475 -4246.5 -37.9747 -76.6781 -37.9747 -4358.37 22.293 -76.6781 22.293 -3839.63 GPRESSURE: 3475 -4218.56 -37.7954 -73.216 -36.4756 -4330.28 21.6331 -70.5346 21.9031 -3808.07 ENERGY: 3475 3230.5180 4063.4415 5585.2610 12.8112 -111125.4936 4972.8211 0.0000 0.0000 0.0000 -93260.6409 0.0000 -93260.6409 -93260.6409 0.0000 -4148.1657 -4118.9711 369451.9076 -4148.1657 -4118.9711 LINE MINIMIZER BRACKET: DX 0.000577178 0.00115436 DU -0.271057 3.00172 DUDX -1459.61 547.836 4593.51 PRESSURE: 3476 -4212.45 -40.8509 -76.7779 -40.8509 -4332.37 19.5405 -76.7779 19.5405 -3793.4 GPRESSURE: 3476 -4214.1 -40.1832 -75.6368 -37.8951 -4332.93 19.2095 -73.2685 20.3529 -3793.92 ENERGY: 3476 3216.8752 4057.9813 5585.1203 12.7244 -111106.6879 4970.3370 0.0000 0.0000 0.0000 -93263.6497 0.0000 -93263.6497 -93263.6497 0.0000 -4112.7432 -4113.6487 369451.9076 -4112.7432 -4113.6487 LINE MINIMIZER BRACKET: DX 0.000421792 0.000155386 DU -0.278135 0.00707745 DUDX -1459.61 6.4763 547.836 PRESSURE: 3477 -4211.41 -40.9566 -76.7799 -40.9566 -4331.61 19.4616 -76.7799 19.4616 -3791.97 GPRESSURE: 3477 -4213.95 -40.2724 -75.7135 -37.9541 -4333.02 19.1412 -73.3553 20.3104 -3793.47 ENERGY: 3477 3216.5051 4057.8289 5585.1168 12.7223 -111106.0818 4970.2640 0.0000 0.0000 0.0000 -93263.6448 0.0000 -93263.6448 -93263.6448 0.0000 -4111.6630 -4113.4783 369451.9076 -4111.6630 -4113.4783 LINE MINIMIZER BRACKET: DX 4.21792e-05 0.000155386 DU -0.00484364 0.00707745 DUDX -140.286 6.4763 547.836 PRESSURE: 3478 -4212.36 -40.8622 -76.7765 -40.8622 -4332.3 19.5369 -76.7765 19.5369 -3793.26 GPRESSURE: 3478 -4214.09 -40.1929 -75.6427 -37.9017 -4332.94 19.2075 -73.2759 20.3529 -3793.88 ENERGY: 3478 3216.8380 4057.9660 5585.1200 12.7242 -111106.6313 4970.3297 0.0000 0.0000 0.0000 -93263.6535 0.0000 -93263.6535 -93263.6535 0.0000 -4112.6392 -4113.6358 369451.9076 -4112.6392 -4113.6358 LINE MINIMIZER BRACKET: DX 3.79613e-05 4.21792e-06 DU -0.00867737 0.00383372 DUDX -140.286 -8.22221 6.4763 PRESSURE: 3479 -4212.37 -40.8618 -76.776 -40.8618 -4332.31 19.5356 -76.776 19.5356 -3793.28 GPRESSURE: 3479 -4214.09 -40.1926 -75.6414 -37.9016 -4332.94 19.206 -73.2745 20.3514 -3793.89 ENERGY: 3479 3216.8417 4057.9675 5585.1200 12.7242 -111106.6381 4970.3304 0.0000 0.0000 0.0000 -93263.6542 0.0000 -93263.6542 -93263.6542 0.0000 -4112.6508 -4113.6383 369451.9076 -4112.6508 -4113.6383 LINE MINIMIZER BRACKET: DX 4.21792e-07 3.79613e-06 DU -0.000731366 0.00456509 DUDX -8.22221 -6.75846 6.4763 PRESSURE: 3480 -4212.37 -40.8612 -76.7759 -40.8612 -4332.31 19.5368 -76.7759 19.5368 -3793.29 GPRESSURE: 3480 -4214.09 -40.1921 -75.6407 -37.9014 -4332.94 19.207 -73.2736 20.3522 -3793.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 3216.8451 4057.9689 5585.1201 12.7242 -111106.6438 4970.3311 0.0000 0.0000 0.0000 -93263.6545 0.0000 -93263.6545 -93263.6545 0.0000 -4112.6608 -4113.6401 369451.9076 -4112.6608 -4113.6401 LINE MINIMIZER BRACKET: DX 3.79613e-07 3.41651e-06 DU -0.000282984 0.00484807 DUDX -6.75846 -5.43692 6.4763 PRESSURE: 3481 -4212.38 -40.8601 -76.7753 -40.8601 -4332.32 19.5376 -76.7753 19.5376 -3793.31 GPRESSURE: 3481 -4214.09 -40.1913 -75.6394 -37.9008 -4332.94 19.2078 -73.2724 20.3527 -3793.89 ENERGY: 3481 3216.8481 4057.9701 5585.1201 12.7243 -111106.6481 4970.3316 0.0000 0.0000 0.0000 -93263.6539 0.0000 -93263.6539 -93263.6539 0.0000 -4112.6689 -4113.6409 369451.9076 -4112.6689 -4113.6409 LINE MINIMIZER BRACKET: DX 3.79613e-07 3.41651e-07 DU -0.000282984 0.000604994 DUDX -6.75846 -5.43692 -4.24431 PRESSURE: 3482 -4212.37 -40.8612 -76.7759 -40.8612 -4332.31 19.5368 -76.7759 19.5368 -3793.29 GPRESSURE: 3482 -4214.09 -40.1921 -75.6406 -37.9014 -4332.94 19.207 -73.2736 20.3522 -3793.89 ENERGY: 3482 3216.8451 4057.9689 5585.1201 12.7242 -111106.6438 4970.3311 0.0000 0.0000 0.0000 -93263.6545 0.0000 -93263.6545 -93263.6545 0.0000 -4112.6608 -4113.6401 369451.9076 -4112.6608 -4113.6401 LINE MINIMIZER REDUCING GRADIENT FROM 3623.73 TO 3.62373 PRESSURE: 3483 -4217.17 -40.3581 -77.6487 -40.3581 -4337.25 19.8163 -77.6487 19.8163 -3793.05 GPRESSURE: 3483 -4214.38 -39.0335 -75.6846 -37.8602 -4334.37 18.4398 -73.6659 19.2569 -3790.22 ENERGY: 3483 3218.3820 4056.7986 5585.1062 12.7100 -111108.9326 4970.8169 0.0000 0.0000 0.0000 -93265.1189 0.0000 -93265.1189 -93265.1189 0.0000 -4115.8241 -4112.9893 369451.9076 -4115.8241 -4112.9893 PRESSURE: 3484 -4222.68 -39.9172 -78.4757 -39.9172 -4342.89 20.1532 -78.4757 20.1532 -3793.47 GPRESSURE: 3484 -4214.62 -37.9068 -75.66 -37.8539 -4335.77 17.7317 -73.9897 18.2059 -3786.49 ENERGY: 3484 3220.7551 4055.9187 5585.1047 12.7055 -111111.1648 4971.3885 0.0000 0.0000 0.0000 -93265.2922 0.0000 -93265.2922 -93265.2922 0.0000 -4119.6787 -4112.2927 369451.9076 -4119.6787 -4112.2927 PRESSURE: 3485 -4236.32 -39.0482 -80.3866 -39.0482 -4356.56 20.7484 -80.3866 20.7484 -3796.55 GPRESSURE: 3485 -4215.41 -35.5548 -75.8164 -37.7783 -4338.71 16.2108 -74.8309 16.0099 -3779.21 ENERGY: 3485 3228.0173 4055.0289 5585.1386 12.7260 -111115.8003 4972.8000 0.0000 0.0000 0.0000 -93262.0895 0.0000 -93262.0895 -93262.0895 0.0000 -4129.8128 -4111.1068 369451.9076 -4129.8128 -4111.1068 LINE MINIMIZER BRACKET: DX 0.000558448 0.0011169 DU -0.173298 3.2027 DUDX -1455.08 720.491 5102.58 PRESSURE: 3486 -4220.72 -40.0627 -78.1714 -40.0627 -4340.84 20.0413 -78.1714 20.0413 -3793.27 GPRESSURE: 3486 -4214.59 -38.2977 -75.6533 -37.8502 -4335.29 17.9845 -73.8633 18.5791 -3787.82 ENERGY: 3486 3219.8306 4056.1932 5585.1038 12.7060 -111110.4142 4971.1788 0.0000 0.0000 0.0000 -93265.4018 0.0000 -93265.4018 -93265.4018 0.0000 -4118.2773 -4112.5653 369451.9076 -4118.2773 -4112.5653 LINE MINIMIZER BRACKET: DX 0.000363283 0.000195165 DU -0.282857 0.109559 DUDX -1455.08 -40.7193 720.491 PRESSURE: 3487 -4220.89 -40.0446 -78.2088 -40.0446 -4341.04 20.0496 -78.2088 20.0496 -3793.28 GPRESSURE: 3487 -4214.57 -38.2547 -75.6611 -37.8463 -4335.33 17.956 -73.8834 18.5393 -3787.68 ENERGY: 3487 3219.9185 4056.1642 5585.1038 12.7059 -111110.4817 4971.1993 0.0000 0.0000 0.0000 -93265.3901 0.0000 -93265.3901 -93265.3901 0.0000 -4118.4054 -4112.5296 369451.9076 -4118.4054 -4112.5296 LINE MINIMIZER BRACKET: DX 0.000363283 1.95165e-05 DU -0.282857 0.011727 DUDX -1455.08 -40.7193 35.3965 PRESSURE: 3488 -4220.74 -40.0566 -78.1724 -40.0566 -4340.87 20.0413 -78.1724 20.0413 -3793.27 GPRESSURE: 3488 -4214.59 -38.2893 -75.6513 -37.8451 -4335.3 17.981 -73.8625 18.5744 -3787.8 ENERGY: 3488 3219.8393 4056.1903 5585.1038 12.7060 -111110.4242 4971.1809 0.0000 0.0000 0.0000 -93265.4039 0.0000 -93265.4039 -93265.4039 0.0000 -4118.2935 -4112.5650 369451.9076 -4118.2935 -4112.5650 LINE MINIMIZER BRACKET: DX 1.95165e-06 1.75649e-05 DU -0.00212935 0.0138564 DUDX -40.7193 -33.1207 35.3965 PRESSURE: 3489 -4220.76 -40.0552 -78.1751 -40.0552 -4340.89 20.0422 -78.1751 20.0422 -3793.27 GPRESSURE: 3489 -4214.59 -38.2858 -75.6514 -37.8451 -4335.31 17.9786 -73.8636 18.571 -3787.79 ENERGY: 3489 3219.8472 4056.1877 5585.1038 12.7059 -111110.4314 4971.1827 0.0000 0.0000 0.0000 -93265.4040 0.0000 -93265.4040 -93265.4040 0.0000 -4118.3061 -4112.5630 369451.9076 -4118.3061 -4112.5630 LINE MINIMIZER BRACKET: DX 1.75649e-06 1.58084e-05 DU -9.39366e-05 0.0139503 DUDX -33.1207 -26.2732 35.3965 PRESSURE: 3490 -4220.77 -40.0578 -78.1769 -40.0578 -4340.9 20.0442 -78.1769 20.0442 -3793.27 GPRESSURE: 3490 -4214.59 -38.2864 -75.6508 -37.8488 -4335.31 17.9776 -73.8642 18.569 -3787.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 3219.8543 4056.1853 5585.1038 12.7059 -111110.4366 4971.1844 0.0000 0.0000 0.0000 -93265.4029 0.0000 -93265.4029 -93265.4029 0.0000 -4118.3162 -4112.5598 369451.9076 -4118.3162 -4112.5598 LINE MINIMIZER BRACKET: DX 1.75649e-06 1.58084e-06 DU -9.39366e-05 0.00114459 DUDX -33.1207 -26.2732 -20.0716 PRESSURE: 3491 -4220.76 -40.0552 -78.1751 -40.0552 -4340.89 20.0422 -78.1751 20.0422 -3793.27 GPRESSURE: 3491 -4214.59 -38.2858 -75.6514 -37.8451 -4335.31 17.9786 -73.8636 18.571 -3787.79 ENERGY: 3491 3219.8472 4056.1877 5585.1038 12.7059 -111110.4314 4971.1827 0.0000 0.0000 0.0000 -93265.4040 0.0000 -93265.4040 -93265.4040 0.0000 -4118.3061 -4112.5630 369451.9076 -4118.3061 -4112.5630 LINE MINIMIZER REDUCING GRADIENT FROM 2953.99 TO 2.95399 PRESSURE: 3492 -4210.47 -40.0937 -77.5509 -40.0937 -4330.04 20.5113 -77.5509 20.5113 -3780.45 GPRESSURE: 3492 -4212.96 -37.9333 -75.1208 -38.6684 -4332.81 18.1326 -74.3186 18.7687 -3784.22 ENERGY: 3492 3215.8517 4051.9401 5585.0472 12.7083 -111103.8097 4971.5461 0.0000 0.0000 0.0000 -93266.7162 0.0000 -93266.7162 -93266.7162 0.0000 -4106.9869 -4109.9943 369451.9076 -4106.9869 -4109.9943 PRESSURE: 3493 -4200.97 -40.1683 -76.9759 -40.1683 -4319.96 20.9178 -76.9759 20.9178 -3768.26 GPRESSURE: 3493 -4211.48 -37.6007 -74.6152 -39.52 -4330.46 18.2301 -74.8049 18.9115 -3780.69 ENERGY: 3493 3212.4784 4047.9141 5584.9997 12.7175 -111097.3114 4971.9827 0.0000 0.0000 0.0000 -93267.2190 0.0000 -93267.2190 -93267.2190 0.0000 -4096.3952 -4107.5448 369451.9076 -4096.3952 -4107.5448 PRESSURE: 3494 -4183.58 -40.2394 -75.7721 -40.2394 -4301.51 21.6046 -75.7721 21.6046 -3745.55 GPRESSURE: 3494 -4208.22 -36.7953 -73.5089 -41.0989 -4325.62 18.3261 -75.6701 19.0737 -3773.59 ENERGY: 3494 3207.6003 4040.5267 5584.9324 12.7561 -111084.1967 4973.0836 0.0000 0.0000 0.0000 -93265.2976 0.0000 -93265.2976 -93265.2976 0.0000 -4076.8783 -4102.4733 369451.9076 -4076.8783 -4102.4733 LINE MINIMIZER BRACKET: DX 0.000613796 0.00122759 DU -0.502839 1.92144 DUDX -1468.1 21.8093 3019.16 PRESSURE: 3495 -4201.87 -40.1476 -77.0358 -40.1476 -4320.95 20.893 -77.0358 20.893 -3769.45 GPRESSURE: 3495 -4211.6 -37.6208 -74.669 -39.4227 -4330.71 18.2358 -74.7606 18.9135 -3781.05 ENERGY: 3495 3212.7877 4048.3067 5585.0041 12.7163 -111097.9560 4971.9357 0.0000 0.0000 0.0000 -93267.2055 0.0000 -93267.2055 -93267.2055 0.0000 -4097.4220 -4107.7842 369451.9076 -4097.4220 -4107.7842 LINE MINIMIZER BRACKET: DX 6.13796e-05 0.00122759 DU -0.0134929 1.92144 DUDX -127.355 21.8093 3019.16 PRESSURE: 3496 -4201.07 -40.1621 -76.9808 -40.1621 -4320.06 20.9172 -76.9808 20.9172 -3768.38 GPRESSURE: 3496 -4211.5 -37.5986 -74.6197 -39.5063 -4330.49 18.2325 -74.7994 18.9137 -3780.73 ENERGY: 3496 3212.5090 4047.9532 5585.0002 12.7174 -111097.3818 4971.9780 0.0000 0.0000 0.0000 -93267.2240 0.0000 -93267.2240 -93267.2240 0.0000 -4096.5039 -4107.5749 369451.9076 -4096.5039 -4107.5749 LINE MINIMIZER BRACKET: DX 5.52416e-05 6.13796e-06 DU -0.0185236 0.00503074 DUDX -127.355 6.89783 21.8093 PRESSURE: 3497 -4201.15 -40.1595 -76.9865 -40.1595 -4320.14 20.9137 -76.9865 20.9137 -3768.49 GPRESSURE: 3497 -4211.51 -37.5998 -74.625 -39.4963 -4330.51 18.2319 -74.7956 18.9127 -3780.77 ENERGY: 3497 3212.5367 4047.9885 5585.0006 12.7173 -111097.4382 4971.9737 0.0000 0.0000 0.0000 -93267.2215 0.0000 -93267.2215 -93267.2215 0.0000 -4096.5944 -4107.5946 369451.9076 -4096.5944 -4107.5946 LINE MINIMIZER BRACKET: DX 5.52416e-06 6.13796e-06 DU -0.00251127 0.00503074 DUDX -6.54094 6.89783 21.8093 PRESSURE: 3498 -4201.08 -40.1623 -76.9811 -40.1623 -4320.07 20.9185 -76.9811 20.9185 -3768.39 GPRESSURE: 3498 -4211.5 -37.5992 -74.62 -39.5059 -4330.49 18.234 -74.7987 18.9151 -3780.74 ENERGY: 3498 3212.5118 4047.9568 5585.0002 12.7174 -111097.3888 4971.9775 0.0000 0.0000 0.0000 -93267.2252 0.0000 -93267.2252 -93267.2252 0.0000 -4096.5144 -4107.5782 369451.9076 -4096.5144 -4107.5782 LINE MINIMIZER BRACKET: DX 4.97175e-06 5.52416e-07 DU -0.0036476 0.00113633 DUDX -6.54094 5.55513 6.89783 PRESSURE: 3499 -4201.09 -40.1623 -76.9816 -40.1623 -4320.08 20.9182 -76.9816 20.9182 -3768.4 GPRESSURE: 3499 -4211.5 -37.5994 -74.6204 -39.5052 -4330.5 18.2339 -74.7984 18.915 -3780.74 ENERGY: 3499 3212.5143 4047.9599 5585.0002 12.7174 -111097.3942 4971.9771 0.0000 0.0000 0.0000 -93267.2252 0.0000 -93267.2252 -93267.2252 0.0000 -4096.5227 -4107.5803 369451.9076 -4096.5227 -4107.5803 LINE MINIMIZER BRACKET: DX 4.47457e-06 4.97175e-07 DU -0.00371065 6.30518e-05 DUDX -6.54094 4.34621 5.55513 PRESSURE: 3500 -4201.09 -40.1604 -76.9838 -40.1604 -4320.08 20.9168 -76.9838 20.9168 -3768.41 GPRESSURE: 3500 -4211.5 -37.5979 -74.6227 -39.5027 -4330.49 18.2327 -74.7998 18.9138 -3780.74 TIMING: 3500 CPU: 39.3369, 0.0109946/step Wall: 39.3369, 0.0109946/step, 0.00152703 hours remaining, 3827.906250 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: 3500 3212.5165 4047.9628 5585.0003 12.7173 -111097.3957 4971.9768 0.0000 0.0000 0.0000 -93267.2220 0.0000 -93267.2220 -93267.2220 0.0000 -4096.5270 -4107.5788 369451.9076 -4096.5270 -4107.5788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 LINE MINIMIZER BRACKET: DX 4.47457e-07 4.97175e-07 DU -0.00321745 6.30518e-05 DUDX 3.24819 4.34621 5.55513 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 -4201.09 -40.1623 -76.9816 -40.1623 -4320.08 20.9182 -76.9816 20.9182 -3768.4 GPRESSURE: 3501 -4211.5 -37.5994 -74.6204 -39.5052 -4330.5 18.2339 -74.7984 18.915 -3780.74 ENERGY: 3501 3212.5143 4047.9599 5585.0002 12.7174 -111097.3942 4971.9771 0.0000 0.0000 0.0000 -93267.2252 0.0000 -93267.2252 -93267.2252 0.0000 -4096.5227 -4107.5803 369451.9076 -4096.5227 -4107.5803 LINE MINIMIZER REDUCING GRADIENT FROM 3246.81 TO 3.24681 PRESSURE: 3502 -4207.42 -39.5562 -75.3213 -39.5562 -4323.63 21.2659 -75.3213 21.2659 -3778.39 GPRESSURE: 3502 -4215.16 -38.3223 -73.5118 -40.884 -4330.7 17.7485 -74.4539 18.724 -3787.99 ENERGY: 3502 3212.7687 4044.6649 5584.9563 12.7295 -111096.4330 4972.7768 0.0000 0.0000 0.0000 -93268.5370 0.0000 -93268.5370 -93268.5370 0.0000 -4103.1474 -4111.2841 369451.9076 -4103.1474 -4111.2841 PRESSURE: 3503 -4214.56 -39.0533 -73.6371 -39.0533 -4327.86 21.6166 -73.6371 21.6166 -3789.1 GPRESSURE: 3503 -4218.92 -39.1179 -72.3647 -42.3477 -4330.94 17.2693 -74.0672 18.5355 -3795.34 ENERGY: 3503 3213.7250 4041.6126 5584.9209 12.7481 -111095.5458 4973.6587 0.0000 0.0000 0.0000 -93268.8805 0.0000 -93268.8805 -93268.8805 0.0000 -4110.5044 -4115.0670 369451.9076 -4110.5044 -4115.0670 PRESSURE: 3504 -4231.11 -37.9628 -70.1996 -37.9628 -4338.22 22.3532 -70.1996 22.3532 -3812.79 GPRESSURE: 3504 -4226.67 -40.5546 -69.9637 -45.126 -4331.37 16.3309 -73.1852 18.1854 -3810.46 ENERGY: 3504 3217.7507 4036.2355 5584.8760 12.8053 -111093.9584 4975.6789 0.0000 0.0000 0.0000 -93266.6121 0.0000 -93266.6121 -93266.6121 0.0000 -4127.3726 -4122.8309 369451.9076 -4127.3726 -4122.8309 LINE MINIMIZER BRACKET: DX 0.000574712 0.00114942 DU -0.343507 2.26834 DUDX -1473.88 305.808 3891.54 PRESSURE: 3505 -4213.34 -39.1385 -73.8981 -39.1385 -4327.12 21.5509 -73.8981 21.5509 -3787.23 GPRESSURE: 3505 -4218.32 -38.9844 -72.5367 -42.1006 -4330.92 17.3443 -74.1104 18.5616 -3794.08 ENERGY: 3505 3213.5137 4042.1121 5584.9263 12.7445 -111095.7110 4973.5036 0.0000 0.0000 0.0000 -93268.9108 0.0000 -93268.9108 -93268.9108 0.0000 -4109.2291 -4114.4422 369451.9076 -4109.2291 -4114.4422 LINE MINIMIZER BRACKET: DX 0.000477452 9.72605e-05 DU -0.373861 0.0303539 DUDX -1473.88 4.07619 305.808 PRESSURE: 3506 -4212.68 -39.1697 -74.0456 -39.1697 -4326.77 21.5181 -74.0456 21.5181 -3786.33 GPRESSURE: 3506 -4217.96 -38.907 -72.6401 -41.971 -4330.91 17.3789 -74.1503 18.5719 -3793.47 ENERGY: 3506 3213.4174 4042.3598 5584.9290 12.7428 -111095.7736 4973.4283 0.0000 0.0000 0.0000 -93268.8963 0.0000 -93268.8963 -93268.8963 0.0000 -4108.5907 -4114.1161 369451.9076 -4108.5907 -4114.1161 LINE MINIMIZER BRACKET: DX 4.77452e-05 9.72605e-05 DU -0.0145506 0.0303539 DUDX -143.94 4.07619 305.808 PRESSURE: 3507 -4213.27 -39.1457 -73.9099 -39.1457 -4327.1 21.5569 -73.9099 21.5569 -3787.14 GPRESSURE: 3507 -4218.28 -38.9807 -72.544 -42.0915 -4330.94 17.3567 -74.1112 18.572 -3794.02 ENERGY: 3507 3213.5039 4042.1368 5584.9266 12.7443 -111095.7212 4973.4960 0.0000 0.0000 0.0000 -93268.9136 0.0000 -93268.9136 -93268.9136 0.0000 -4109.1692 -4114.4138 369451.9076 -4109.1692 -4114.4138 LINE MINIMIZER BRACKET: DX 4.29707e-05 4.77452e-06 DU -0.0173606 0.00280995 DUDX -143.94 -10.7163 4.07619 PRESSURE: 3508 -4213.27 -39.1448 -73.9098 -39.1448 -4327.1 21.5548 -73.9098 21.5548 -3787.14 GPRESSURE: 3508 -4218.28 -38.9808 -72.5444 -42.0921 -4330.94 17.3539 -74.1123 18.5692 -3794.02 ENERGY: 3508 3213.5049 4042.1343 5584.9265 12.7443 -111095.7181 4973.4968 0.0000 0.0000 0.0000 -93268.9113 0.0000 -93268.9113 -93268.9113 0.0000 -4109.1731 -4114.4145 369451.9076 -4109.1731 -4114.4145 LINE MINIMIZER BRACKET: DX 4.29707e-05 4.77452e-07 DU -0.0173606 0.00231315 DUDX -143.94 -10.7163 -9.25105 PRESSURE: 3509 -4213.27 -39.1457 -73.9099 -39.1457 -4327.1 21.5569 -73.9099 21.5569 -3787.14 GPRESSURE: 3509 -4218.28 -38.9807 -72.544 -42.0915 -4330.94 17.3567 -74.1112 18.572 -3794.02 ENERGY: 3509 3213.5039 4042.1368 5584.9266 12.7443 -111095.7212 4973.4960 0.0000 0.0000 0.0000 -93268.9136 0.0000 -93268.9136 -93268.9136 0.0000 -4109.1692 -4114.4138 369451.9076 -4109.1692 -4114.4138 LINE MINIMIZER REDUCING GRADIENT FROM 3637.48 TO 3.63748 PRESSURE: 3510 -4227.45 -36.1336 -73.0654 -36.1336 -4345.56 20.267 -73.0654 20.267 -3796.43 GPRESSURE: 3510 -4217.56 -36.4345 -71.6762 -40.0912 -4332.91 16.9614 -73.495 17.8283 -3789.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 3219.2396 4040.6200 5584.8778 12.7089 -111102.1226 4974.3285 0.0000 0.0000 0.0000 -93270.3479 0.0000 -93270.3479 -93270.3479 0.0000 -4123.1471 -4113.4362 369451.9076 -4123.1471 -4113.4362 PRESSURE: 3511 -4242.5 -33.0835 -72.1869 -33.0835 -4364.7 19.0129 -72.1869 19.0129 -3806.51 GPRESSURE: 3511 -4216.93 -33.8228 -70.7542 -38.0293 -4334.84 16.5947 -72.8276 17.1118 -3785.73 ENERGY: 3511 3225.7924 4039.3666 5584.8386 12.6801 -111108.5672 4975.2536 0.0000 0.0000 0.0000 -93270.6360 0.0000 -93270.6360 -93270.6360 0.0000 -4137.9026 -4112.4998 369451.9076 -4137.9026 -4112.4998 PRESSURE: 3512 -4274.69 -27.0071 -70.541 -27.0071 -4405.1 16.3414 -70.541 16.3414 -3828.72 GPRESSURE: 3512 -4215.4 -28.5586 -68.9658 -33.8488 -4338.63 15.6942 -71.5445 15.5122 -3777.46 ENERGY: 3512 3241.3577 4037.6496 5584.7888 12.6426 -111121.3594 4977.3928 0.0000 0.0000 0.0000 -93267.5279 0.0000 -93267.5279 -93267.5279 0.0000 -4169.5033 -4110.4996 369451.9076 -4169.5033 -4110.4996 LINE MINIMIZER BRACKET: DX 0.000540631 0.00108126 DU -0.2881 3.10811 DUDX -1485.99 673.573 5024.66 PRESSURE: 3513 -4238.25 -33.9176 -72.4006 -33.9176 -4359.27 19.3673 -72.4006 19.3673 -3803.6 GPRESSURE: 3513 -4217.13 -34.5365 -70.9816 -38.5886 -4334.29 16.7002 -72.9848 17.3165 -3786.85 ENERGY: 3513 3223.8809 4039.6900 5584.8485 12.6874 -111106.7640 4974.9859 0.0000 0.0000 0.0000 -93270.6712 0.0000 -93270.6712 -93270.6712 0.0000 -4133.7055 -4112.7573 369451.9076 -4133.7055 -4112.7573 LINE MINIMIZER BRACKET: DX 0.000389714 0.000150918 DU -0.323345 0.035245 DUDX -1485.99 69.8539 673.573 PRESSURE: 3514 -4237.14 -34.1294 -72.4745 -34.1294 -4357.86 19.4487 -72.4745 19.4487 -3802.87 GPRESSURE: 3514 -4217.17 -34.7165 -71.0594 -38.7299 -4334.13 16.7177 -73.0432 17.3598 -3787.15 ENERGY: 3514 3223.3976 4039.7768 5584.8512 12.6894 -111106.2914 4974.9180 0.0000 0.0000 0.0000 -93270.6584 0.0000 -93270.6584 -93270.6584 0.0000 -4132.6239 -4112.8171 369451.9076 -4132.6239 -4112.8171 LINE MINIMIZER BRACKET: DX 3.89714e-05 0.000150918 DU -0.0128768 0.035245 DUDX -85.9953 69.8539 673.573 PRESSURE: 3515 -4238.14 -33.9402 -72.4006 -33.9402 -4359.14 19.3786 -72.4006 19.3786 -3803.53 GPRESSURE: 3515 -4217.14 -34.5563 -70.9821 -38.6043 -4334.28 16.705 -72.9833 17.3238 -3786.89 ENERGY: 3515 3223.8324 4039.6986 5584.8488 12.6876 -111106.7225 4974.9791 0.0000 0.0000 0.0000 -93270.6760 0.0000 -93270.6760 -93270.6760 0.0000 -4133.6032 -4112.7693 369451.9076 -4133.6032 -4112.7693 LINE MINIMIZER BRACKET: DX 3.50742e-05 3.89714e-06 DU -0.0176428 0.00476604 DUDX -85.9953 54.2866 69.8539 PRESSURE: 3516 -4238.04 -33.9595 -72.4054 -33.9595 -4359.01 19.3893 -72.4054 19.3893 -3803.46 GPRESSURE: 3516 -4217.14 -34.5726 -70.9872 -38.6169 -4334.26 16.7101 -72.9869 17.3311 -3786.9 ENERGY: 3516 3223.7887 4039.7064 5584.8490 12.6878 -111106.6764 4974.9729 0.0000 0.0000 0.0000 -93270.6714 0.0000 -93270.6714 -93270.6714 0.0000 -4133.5020 -4112.7707 369451.9076 -4133.5020 -4112.7707 LINE MINIMIZER BRACKET: DX 3.50742e-06 3.89714e-06 DU -0.0045725 0.00476604 DUDX 40.2602 54.2866 69.8539 PRESSURE: 3517 -4238.14 -33.9402 -72.4006 -33.9402 -4359.14 19.3786 -72.4006 19.3786 -3803.53 GPRESSURE: 3517 -4217.14 -34.5563 -70.9821 -38.6043 -4334.28 16.705 -72.9834 17.3238 -3786.89 ENERGY: 3517 3223.8324 4039.6986 5584.8488 12.6876 -111106.7225 4974.9791 0.0000 0.0000 0.0000 -93270.6760 0.0000 -93270.6760 -93270.6760 0.0000 -4133.6032 -4112.7693 369451.9076 -4133.6032 -4112.7693 LINE MINIMIZER REDUCING GRADIENT FROM 2925.07 TO 2.92507 PRESSURE: 3518 -4241.9 -35.2077 -72.0789 -35.2077 -4363.99 17.64 -72.0789 17.64 -3809.03 GPRESSURE: 3518 -4216.52 -34.4313 -70.936 -38.8351 -4333.78 17.3811 -73.1154 17.5377 -3785.41 ENERGY: 3518 3225.8224 4039.8755 5584.8269 12.6601 -111110.9122 4975.8160 0.0000 0.0000 0.0000 -93271.9113 0.0000 -93271.9113 -93271.9113 0.0000 -4138.3076 -4111.9014 369451.9076 -4138.3076 -4111.9014 PRESSURE: 3519 -4246.33 -36.4509 -71.8033 -36.4509 -4369.52 15.9043 -71.8033 15.9043 -3815.19 GPRESSURE: 3519 -4215.93 -34.2671 -70.9164 -39.016 -4333.34 18.0649 -73.2749 17.7568 -3783.99 ENERGY: 3519 3228.4535 4040.2882 5584.8147 12.6394 -111115.1587 4976.7243 0.0000 0.0000 0.0000 -93272.2386 0.0000 -93272.2386 -93272.2386 0.0000 -4143.6794 -4111.0873 369451.9076 -4143.6794 -4111.0873 PRESSURE: 3520 -4257.16 -38.9535 -71.2926 -38.9535 -4382.31 12.3452 -71.2926 12.3452 -3829.38 GPRESSURE: 3520 -4214.79 -33.8997 -70.8781 -39.3488 -4332.39 19.3546 -73.5866 18.1196 -3781.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 3235.6397 4041.8222 5584.8197 12.6183 -111123.6916 4978.7613 0.0000 0.0000 0.0000 -93270.0304 0.0000 -93270.0304 -93270.0304 0.0000 -4156.2840 -4109.4897 369451.9076 -4156.2840 -4109.4897 LINE MINIMIZER BRACKET: DX 0.000592434 0.00118487 DU -0.32727 2.20825 DUDX -1331.17 265.851 3473.38 PRESSURE: 3521 -4245.51 -36.2569 -71.8462 -36.2569 -4368.52 16.1761 -71.8462 16.1761 -3814.12 GPRESSURE: 3521 -4215.97 -34.3023 -70.9199 -38.9964 -4333.35 17.9443 -73.2486 17.7119 -3784.2 ENERGY: 3521 3227.9825 4040.2051 5584.8160 12.6423 -111114.4239 4976.5718 0.0000 0.0000 0.0000 -93272.2062 0.0000 -93272.2062 -93272.2062 0.0000 -4142.7184 -4111.1711 369451.9076 -4142.7184 -4111.1711 LINE MINIMIZER BRACKET: DX 9.62397e-05 0.00118487 DU -0.0324316 2.20825 DUDX 6.21101 265.851 3473.38 PRESSURE: 3522 -4246.33 -36.4509 -71.8033 -36.4509 -4369.52 15.9043 -71.8033 15.9043 -3815.19 GPRESSURE: 3522 -4215.93 -34.2671 -70.9164 -39.016 -4333.34 18.0649 -73.2749 17.7568 -3783.99 ENERGY: 3522 3228.4535 4040.2882 5584.8147 12.6394 -111115.1587 4976.7243 0.0000 0.0000 0.0000 -93272.2386 0.0000 -93272.2386 -93272.2386 0.0000 -4143.6794 -4111.0873 369451.9076 -4143.6794 -4111.0873 LINE MINIMIZER REDUCING GRADIENT FROM 3182.25 TO 3.18225 PRESSURE: 3523 -4232.58 -36.6203 -70.325 -36.6203 -4352.81 14.9346 -70.325 14.9346 -3807.9 GPRESSURE: 3523 -4214.82 -33.9176 -70.454 -39.1558 -4330.82 16.6854 -73.1114 16.4573 -3786.79 ENERGY: 3523 3223.7692 4040.8298 5584.8202 12.6591 -111113.0756 4977.5549 0.0000 0.0000 0.0000 -93273.4425 0.0000 -93273.4425 -93273.4425 0.0000 -4131.0954 -4110.8069 369451.9076 -4131.0954 -4110.8069 PRESSURE: 3524 -4219.6 -36.8462 -68.9273 -36.8462 -4336.9 13.954 -68.9273 13.954 -3801.33 GPRESSURE: 3524 -4213.76 -33.6056 -70.0617 -39.3383 -4328.4 15.2891 -73.0168 15.1461 -3789.62 ENERGY: 3524 3219.7765 4041.6313 5584.8384 12.6876 -111111.0483 4978.4622 0.0000 0.0000 0.0000 -93273.6522 0.0000 -93273.6522 -93273.6522 0.0000 -4119.2743 -4110.5948 369451.9076 -4119.2743 -4110.5948 PRESSURE: 3525 -4195.8 -37.2661 -65.9788 -37.2661 -4307.13 11.9314 -65.9788 11.9314 -3790.34 GPRESSURE: 3525 -4211.65 -32.9079 -69.092 -39.6397 -4323.54 12.429 -72.6135 12.4435 -3795.39 ENERGY: 3525 3213.8681 4044.0141 5584.9131 12.7710 -111107.0057 4980.5145 0.0000 0.0000 0.0000 -93270.9247 0.0000 -93270.9247 -93270.9247 0.0000 -4097.7523 -4110.1951 369451.9076 -4097.7523 -4110.1951 LINE MINIMIZER BRACKET: DX 0.0005403 0.0010806 DU -0.209742 2.72751 DUDX -1280.4 625.116 4453.66 PRESSURE: 3526 -4223.5 -36.7856 -69.3805 -36.7856 -4341.72 14.2415 -69.3805 14.2415 -3803.26 GPRESSURE: 3526 -4214.06 -33.7131 -70.207 -39.291 -4329.13 15.7043 -73.0692 15.5361 -3788.73 ENERGY: 3526 3220.9343 4041.3563 5584.8314 12.6779 -111111.6563 4978.1741 0.0000 0.0000 0.0000 -93273.6823 0.0000 -93273.6823 -93273.6823 0.0000 -4122.8275 -4110.6396 369451.9076 -4122.8275 -4110.6396 LINE MINIMIZER BRACKET: DX 0.000373643 0.000166657 DU -0.239842 0.0301008 DUDX -1280.4 36.8978 625.116 PRESSURE: 3527 -4224.4 -36.7692 -69.4767 -36.7692 -4342.83 14.3128 -69.4767 14.3128 -3803.73 GPRESSURE: 3527 -4214.14 -33.7349 -70.2337 -39.2774 -4329.31 15.8046 -73.0759 15.6295 -3788.55 ENERGY: 3527 3221.2029 4041.2981 5584.8300 12.6758 -111111.8086 4978.1105 0.0000 0.0000 0.0000 -93273.6913 0.0000 -93273.6913 -93273.6913 0.0000 -4123.6499 -4110.6670 369451.9076 -4123.6499 -4110.6670 LINE MINIMIZER BRACKET: DX 0.000336279 3.73643e-05 DU -0.248841 0.00899868 DUDX -1280.4 -94.9389 36.8978 PRESSURE: 3528 -4224.26 -36.777 -69.468 -36.777 -4342.67 14.3013 -69.468 14.3013 -3803.66 GPRESSURE: 3528 -4214.12 -33.7372 -70.2353 -39.2847 -4329.29 15.7888 -73.0798 15.6147 -3788.58 ENERGY: 3528 3221.1647 4041.3062 5584.8302 12.6761 -111111.7862 4978.1194 0.0000 0.0000 0.0000 -93273.6895 0.0000 -93273.6895 -93273.6895 0.0000 -4123.5326 -4110.6624 369451.9076 -4123.5326 -4110.6624 LINE MINIMIZER BRACKET: DX 0.000336279 5.28229e-06 DU -0.248841 0.00182382 DUDX -1280.4 -94.9389 -76.2846 PRESSURE: 3529 -4224.4 -36.7692 -69.4767 -36.7692 -4342.83 14.3128 -69.4767 14.3128 -3803.73 GPRESSURE: 3529 -4214.14 -33.7349 -70.2337 -39.2774 -4329.31 15.8046 -73.0759 15.6295 -3788.55 ENERGY: 3529 3221.2029 4041.2981 5584.8300 12.6758 -111111.8086 4978.1105 0.0000 0.0000 0.0000 -93273.6913 0.0000 -93273.6913 -93273.6913 0.0000 -4123.6499 -4110.6670 369451.9076 -4123.6499 -4110.6670 LINE MINIMIZER REDUCING GRADIENT FROM 2868.23 TO 2.86823 PRESSURE: 3530 -4207.41 -35.3885 -69.5155 -35.3885 -4326.12 13.5558 -69.5155 13.5558 -3778.96 GPRESSURE: 3530 -4211.52 -32.3944 -70.0987 -38.7081 -4327.77 14.1921 -72.675 14.1785 -3780.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 3216.0150 4042.6841 5584.8413 12.6734 -111109.7613 4978.6227 0.0000 0.0000 0.0000 -93274.9248 0.0000 -93274.9248 -93274.9248 0.0000 -4104.1640 -4106.5328 369451.9076 -4104.1640 -4106.5328 PRESSURE: 3531 -4191.06 -34.0355 -69.4757 -34.0355 -4310.02 12.7808 -69.4757 12.7808 -3754.79 GPRESSURE: 3531 -4208.93 -31.0669 -69.8788 -38.1587 -4326.25 12.5534 -72.1897 12.7018 -3772.11 ENERGY: 3531 3211.5301 4044.3242 5584.8621 12.6772 -111107.7280 4979.1932 0.0000 0.0000 0.0000 -93275.1413 0.0000 -93275.1413 -93275.1413 0.0000 -4085.2894 -4102.4324 369451.9076 -4085.2894 -4102.4324 PRESSURE: 3532 -4160.17 -31.1446 -69.504 -31.1446 -4279.59 11.1949 -69.504 11.1949 -3708.38 GPRESSURE: 3532 -4203.82 -28.1845 -69.5353 -36.8194 -4323.28 9.22356 -71.2938 9.68692 -3755.94 ENERGY: 3532 3204.6700 4048.3670 5584.9320 12.7035 -111103.7133 4980.5125 0.0000 0.0000 0.0000 -93272.5284 0.0000 -93272.5284 -93272.5284 0.0000 -4049.3812 -4094.3477 369451.9076 -4049.3812 -4094.3477 LINE MINIMIZER BRACKET: DX 0.000599371 0.00119874 DU -0.216533 2.61293 DUDX -1174.37 521.43 3921.28 PRESSURE: 3533 -4195.83 -34.4328 -69.4978 -34.4328 -4314.7 13.0461 -69.4978 13.0461 -3761.88 GPRESSURE: 3533 -4209.69 -31.4578 -69.9546 -38.3186 -4326.69 13.0738 -72.3442 13.1756 -3774.55 ENERGY: 3533 3212.7816 4043.8133 5584.8550 12.6754 -111108.3284 4979.0186 0.0000 0.0000 0.0000 -93275.1845 0.0000 -93275.1845 -93275.1845 0.0000 -4090.8020 -4103.6406 369451.9076 -4090.8020 -4103.6406 LINE MINIMIZER BRACKET: DX 0.00042234 0.000177031 DU -0.259729 0.0431953 DUDX -1174.37 20.2596 521.43 PRESSURE: 3534 -4196.96 -34.5234 -69.4984 -34.5234 -4315.84 13.1117 -69.4984 13.1117 -3763.58 GPRESSURE: 3534 -4209.86 -31.5476 -69.9681 -38.3532 -4326.8 13.2011 -72.375 13.2912 -3775.13 ENERGY: 3534 3213.0892 4043.6947 5584.8534 12.6751 -111108.4708 4978.9777 0.0000 0.0000 0.0000 -93275.1806 0.0000 -93275.1806 -93275.1806 0.0000 -4092.1239 -4103.9284 369451.9076 -4092.1239 -4103.9284 LINE MINIMIZER BRACKET: DX 4.2234e-05 0.000177031 DU -0.00386167 0.0431953 DUDX -99.2159 20.2596 521.43 PRESSURE: 3535 -4195.94 -34.4428 -69.499 -34.4428 -4314.82 13.0536 -69.499 13.0536 -3762.04 GPRESSURE: 3535 -4209.71 -31.4679 -69.957 -38.323 -4326.7 13.0874 -72.3486 13.1884 -3774.6 ENERGY: 3535 3212.8122 4043.8014 5584.8548 12.6754 -111108.3423 4979.0145 0.0000 0.0000 0.0000 -93275.1840 0.0000 -93275.1840 -93275.1840 0.0000 -4090.9337 -4103.6691 369451.9076 -4090.9337 -4103.6691 LINE MINIMIZER BRACKET: DX 4.2234e-06 0.000177031 DU -0.000514446 0.0431953 DUDX 8.31479 20.2596 521.43 PRESSURE: 3536 -4195.83 -34.4328 -69.4978 -34.4328 -4314.7 13.0462 -69.4978 13.0462 -3761.88 GPRESSURE: 3536 -4209.69 -31.4578 -69.9546 -38.3186 -4326.69 13.0738 -72.3442 13.1756 -3774.55 ENERGY: 3536 3212.7816 4043.8133 5584.8550 12.6754 -111108.3284 4979.0186 0.0000 0.0000 0.0000 -93275.1845 0.0000 -93275.1845 -93275.1845 0.0000 -4090.8020 -4103.6406 369451.9076 -4090.8020 -4103.6406 LINE MINIMIZER REDUCING GRADIENT FROM 2914.14 TO 2.91414 PRESSURE: 3537 -4196.86 -34.8044 -70.9061 -34.8044 -4316.58 12.4198 -70.9061 12.4198 -3762.96 GPRESSURE: 3537 -4210.01 -31.5383 -70.4891 -38.7746 -4327.57 13.4632 -72.1476 13.8601 -3774.52 ENERGY: 3537 3213.0676 4047.6578 5584.8892 12.6652 -111114.6286 4979.9436 0.0000 0.0000 0.0000 -93276.4053 0.0000 -93276.4053 -93276.4053 0.0000 -4092.1349 -4104.0338 369451.9076 -4092.1349 -4104.0338 PRESSURE: 3538 -4198.49 -35.1517 -72.3974 -35.1517 -4319.09 11.8257 -72.3974 11.8257 -3764.65 GPRESSURE: 3538 -4210.31 -31.5686 -71.1008 -39.1845 -4328.49 13.8844 -72.0172 14.571 -3774.52 ENERGY: 3538 3214.0230 4051.7478 5584.9307 12.6620 -111120.9236 4980.9261 0.0000 0.0000 0.0000 -93276.6340 0.0000 -93276.6340 -93276.6340 0.0000 -4094.0777 -4104.4425 369451.9076 -4094.0777 -4104.4425 PRESSURE: 3539 -4203.68 -35.8917 -75.3091 -35.8917 -4325.81 10.6728 -75.3091 10.6728 -3770.11 GPRESSURE: 3539 -4211.03 -31.6024 -72.2147 -39.9713 -4330.23 14.7536 -71.6462 16.0098 -3774.84 ENERGY: 3539 3217.9426 4060.6659 5585.0357 12.6762 -111133.5650 4983.0675 0.0000 0.0000 0.0000 -93274.1770 0.0000 -93274.1770 -93274.1770 0.0000 -4099.8631 -4105.3666 369451.9076 -4099.8631 -4105.3666 LINE MINIMIZER BRACKET: DX 0.000576314 0.00115263 DU -0.228725 2.45698 DUDX -1229.09 458.308 3842.7 PRESSURE: 3540 -4198.01 -35.0729 -71.9953 -35.0729 -4318.39 11.9825 -71.9953 11.9825 -3764.15 GPRESSURE: 3540 -4210.25 -31.578 -70.9364 -39.0917 -4328.28 13.7691 -72.0475 14.3769 -3774.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 3213.7013 4050.6277 5584.9188 12.6622 -111119.2577 4980.6572 0.0000 0.0000 0.0000 -93276.6905 0.0000 -93276.6905 -93276.6905 0.0000 -4093.5186 -4104.3532 369451.9076 -4093.5186 -4104.3532 LINE MINIMIZER BRACKET: DX 0.000421886 0.000154428 DU -0.285213 0.0564878 DUDX -1229.09 5.81819 458.308 PRESSURE: 3541 -4197.89 -35.0309 -71.8929 -35.0309 -4318.18 12.029 -71.8929 12.029 -3764.04 GPRESSURE: 3541 -4210.23 -31.559 -70.8995 -39.0459 -4328.2 13.7411 -72.0638 14.3269 -3774.55 ENERGY: 3541 3213.6218 4050.3248 5584.9157 12.6623 -111118.8006 4980.5844 0.0000 0.0000 0.0000 -93276.6915 0.0000 -93276.6915 -93276.6915 0.0000 -4093.3715 -4104.3260 369451.9076 -4093.3715 -4104.3260 LINE MINIMIZER BRACKET: DX 0.000379697 4.21886e-05 DU -0.286244 0.001031 DUDX -1229.09 -117.719 5.81819 PRESSURE: 3542 -4197.96 -35.0439 -71.9243 -35.0439 -4318.28 12.0108 -71.9243 12.0108 -3764.1 GPRESSURE: 3542 -4210.26 -31.563 -70.9039 -39.0606 -4328.24 13.7533 -72.0463 14.3479 -3774.55 ENERGY: 3542 3213.6543 4050.4501 5584.9170 12.6622 -111119.0010 4980.6145 0.0000 0.0000 0.0000 -93276.7028 0.0000 -93276.7028 -93276.7028 0.0000 -4093.4437 -4104.3489 369451.9076 -4093.4437 -4104.3489 LINE MINIMIZER BRACKET: DX 1.7468e-05 2.47205e-05 DU -0.0113353 0.0123663 DUDX -117.719 -66.5667 5.81819 PRESSURE: 3543 -4197.96 -35.042 -71.9289 -35.042 -4318.28 12.0067 -71.9289 12.0067 -3764.1 GPRESSURE: 3543 -4210.26 -31.5598 -70.9046 -39.0587 -4328.24 13.754 -72.0443 14.3496 -3774.55 ENERGY: 3543 3213.6590 4050.4678 5584.9172 12.6622 -111119.0248 4980.6187 0.0000 0.0000 0.0000 -93276.6999 0.0000 -93276.6999 -93276.6999 0.0000 -4093.4492 -4104.3474 369451.9076 -4093.4492 -4104.3474 LINE MINIMIZER BRACKET: DX 1.7468e-05 2.47205e-06 DU -0.0113353 0.00296746 DUDX -117.719 -66.5667 -59.3465 PRESSURE: 3544 -4197.96 -35.0439 -71.9243 -35.0439 -4318.28 12.0108 -71.9243 12.0108 -3764.1 GPRESSURE: 3544 -4210.26 -31.563 -70.9039 -39.0606 -4328.24 13.7533 -72.0463 14.3479 -3774.55 ENERGY: 3544 3213.6543 4050.4501 5584.9170 12.6622 -111119.0010 4980.6145 0.0000 0.0000 0.0000 -93276.7029 0.0000 -93276.7029 -93276.7029 0.0000 -4093.4437 -4104.3489 369451.9076 -4093.4437 -4104.3489 LINE MINIMIZER REDUCING GRADIENT FROM 2994.55 TO 2.99455 PRESSURE: 3545 -4207.12 -33.8967 -71.7209 -33.8967 -4323.94 12.4707 -71.7209 12.4707 -3777.69 GPRESSURE: 3545 -4210.64 -29.8714 -70.6745 -37.1103 -4327.09 14.5535 -71.2054 15.6211 -3777.87 ENERGY: 3545 3216.8220 4054.2771 5584.9296 12.6647 -111128.5339 4981.8189 0.0000 0.0000 0.0000 -93278.0216 0.0000 -93278.0216 -93278.0216 0.0000 -4102.9189 -4105.2001 369451.9076 -4102.9189 -4105.2001 PRESSURE: 3546 -4216.82 -32.8035 -71.4953 -32.8035 -4330.19 12.9413 -71.4953 12.9413 -3791.88 GPRESSURE: 3546 -4210.94 -28.231 -70.4111 -35.2057 -4325.94 15.3535 -70.3284 16.8887 -3781.21 ENERGY: 3546 3220.5527 4058.3051 5584.9505 12.6759 -111138.0375 4983.0800 0.0000 0.0000 0.0000 -93278.4732 0.0000 -93278.4732 -93278.4732 0.0000 -4112.9615 -4106.0283 369451.9076 -4112.9615 -4106.0283 PRESSURE: 3547 -4238.22 -30.6262 -71.0922 -30.6262 -4344.72 13.976 -71.0922 13.976 -3821.91 GPRESSURE: 3547 -4211.74 -24.9315 -69.9024 -31.38 -4323.93 17.0316 -68.5719 19.5005 -3787.82 ENERGY: 3547 3229.7060 4066.9639 5585.0173 12.7245 -111157.1522 4985.7751 0.0000 0.0000 0.0000 -93276.9654 0.0000 -93276.9654 -93276.9654 0.0000 -4134.9512 -4107.8297 369451.9076 -4134.9512 -4107.8297 LINE MINIMIZER BRACKET: DX 0.000571702 0.0011434 DU -0.451571 1.50785 DUDX -1554.7 -112.832 2779.67 PRESSURE: 3548 -4218.86 -32.5722 -71.4302 -32.5722 -4331.56 13.045 -71.4302 13.045 -3794.77 GPRESSURE: 3548 -4211.03 -27.8887 -70.3382 -34.8109 -4325.76 15.523 -70.1325 17.151 -3781.86 ENERGY: 3548 3221.3665 4059.1349 5584.9557 12.6792 -111139.9596 4983.3391 0.0000 0.0000 0.0000 -93278.4843 0.0000 -93278.4843 -93278.4843 0.0000 -4115.0641 -4106.2180 369451.9076 -4115.0641 -4106.2180 LINE MINIMIZER BRACKET: DX 0.00011434 0.00102906 DU -0.0110753 1.51893 DUDX -112.832 175.89 2779.67 PRESSURE: 3549 -4218.19 -32.6397 -71.4644 -32.6397 -4331.11 13.0111 -71.4644 13.0111 -3793.85 GPRESSURE: 3549 -4210.99 -27.9914 -70.3761 -34.9316 -4325.82 15.4671 -70.2081 17.0657 -3781.66 ENERGY: 3549 3221.1016 4058.8664 5584.9540 12.6781 -111139.3401 4983.2553 0.0000 0.0000 0.0000 -93278.4846 0.0000 -93278.4846 -93278.4846 0.0000 -4114.3838 -4106.1569 369451.9076 -4114.3838 -4106.1569 LINE MINIMIZER BRACKET: DX 7.7473e-05 3.68673e-05 DU -0.0114312 0.000355853 DUDX -112.832 82.8315 175.89 PRESSURE: 3550 -4217.94 -32.6651 -71.4754 -32.6651 -4330.95 12.9949 -71.4754 12.9949 -3793.49 GPRESSURE: 3550 -4210.98 -28.0306 -70.3875 -34.9769 -4325.84 15.4429 -70.2352 17.0299 -3781.58 TIMING: 3550 CPU: 39.8833, 0.0109281/step Wall: 39.8833, 0.0109281/step, 0.00136601 hours remaining, 3827.906250 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: 3550 3221.0022 4058.7653 5584.9534 12.6777 -111139.1069 4983.2237 0.0000 0.0000 0.0000 -93278.4847 0.0000 -93278.4847 -93278.4847 0.0000 -4114.1283 -4106.1346 369451.9076 -4114.1283 -4106.1346 LINE MINIMIZER BRACKET: DX 6.35457e-05 1.39273e-05 DU -0.0114604 2.92417e-05 DUDX -112.832 47.6344 82.8315 LINE MINIMIZER REDUCING GRADIENT FROM 3817 TO 3.817 PRESSURE: 3551 -4216.82 -32.8217 -71.1024 -32.8217 -4326.39 12.88 -71.1024 12.88 -3782.92 GPRESSURE: 3551 -4212.46 -28.0751 -70.0626 -34.4568 -4326.06 15.1238 -69.228 16.6544 -3775.41 ENERGY: 3551 3219.9550 4059.8539 5584.9319 12.6792 -111141.7439 4984.4352 0.0000 0.0000 0.0000 -93279.8887 0.0000 -93279.8887 -93279.8887 0.0000 -4108.7077 -4104.6437 369451.9076 -4108.7077 -4104.6437 PRESSURE: 3552 -4216.35 -33.031 -70.8033 -33.031 -4322.72 12.7262 -70.8033 12.7262 -3773 GPRESSURE: 3552 -4213.81 -28.1521 -69.8064 -33.9732 -4326.4 14.7583 -68.2731 16.2323 -3769.16 ENERGY: 3552 3219.6247 4061.1827 5584.9183 12.6870 -111144.3383 4985.7179 0.0000 0.0000 0.0000 -93280.2077 0.0000 -93280.2077 -93280.2077 0.0000 -4104.0235 -4103.1257 369451.9076 -4104.0235 -4103.1257 PRESSURE: 3553 -4218 -33.4721 -70.3146 -33.4721 -4317.53 12.4563 -70.3146 12.4563 -3755.75 GPRESSURE: 3553 -4216.81 -28.2549 -69.379 -32.9596 -4326.92 14.047 -66.4351 15.402 -3757 ENERGY: 3553 3221.1192 4064.5599 5584.9150 12.7212 -111149.6206 4988.5011 0.0000 0.0000 0.0000 -93277.8042 0.0000 -93277.8042 -93277.8042 0.0000 -4097.0947 -4100.2448 369451.9076 -4097.0947 -4100.2448 LINE MINIMIZER BRACKET: DX 0.000493161 0.000986323 DU -0.318992 2.40346 DUDX -1741.25 337.87 4513.39 PRESSURE: 3554 -4216.35 -32.9855 -70.8466 -32.9855 -4323.28 12.7634 -70.8466 12.7634 -3774.66 GPRESSURE: 3554 -4213.56 -28.1297 -69.8423 -34.0486 -4326.33 14.8319 -68.4299 16.3162 -3770.25 ENERGY: 3554 3219.6304 4060.9377 5584.9201 12.6852 -111143.8871 4985.4927 0.0000 0.0000 0.0000 -93280.2210 0.0000 -93280.2210 -93280.2210 0.0000 -4104.7653 -4103.3785 369451.9076 -4104.7653 -4103.3785 LINE MINIMIZER BRACKET: DX 0.000408555 8.46066e-05 DU -0.332326 0.0133344 DUDX -1741.25 -19.2877 337.87 PRESSURE: 3555 -4216.36 -32.9854 -70.8396 -32.9854 -4323.23 12.7567 -70.8396 12.7567 -3774.5 GPRESSURE: 3555 -4213.59 -28.1271 -69.8356 -34.0367 -4326.34 14.8214 -68.4117 16.3044 -3770.14 ENERGY: 3555 3219.6289 4060.9619 5584.9199 12.6854 -111143.9380 4985.5151 0.0000 0.0000 0.0000 -93280.2268 0.0000 -93280.2268 -93280.2268 0.0000 -4104.6961 -4103.3592 369451.9076 -4104.6961 -4103.3592 LINE MINIMIZER BRACKET: DX 8.46066e-06 7.61459e-05 DU -0.00577996 0.0191144 DUDX -19.2877 16.4439 337.87 PRESSURE: 3556 -4216.36 -32.986 -70.8398 -32.986 -4323.24 12.7565 -70.8398 12.7565 -3774.51 GPRESSURE: 3556 -4213.59 -28.128 -69.8357 -34.0384 -4326.34 14.8215 -68.413 16.3046 -3770.15 ENERGY: 3556 3219.6290 4060.9595 5584.9199 12.6854 -111143.9327 4985.5129 0.0000 0.0000 0.0000 -93280.2261 0.0000 -93280.2261 -93280.2261 0.0000 -4104.7029 -4103.3610 369451.9076 -4104.7029 -4103.3610 LINE MINIMIZER BRACKET: DX 8.46066e-07 7.61459e-05 DU -0.000733258 0.0191144 DUDX 12.8747 16.4439 337.87 PRESSURE: 3557 -4216.36 -32.9854 -70.8396 -32.9854 -4323.23 12.7567 -70.8396 12.7567 -3774.5 GPRESSURE: 3557 -4213.59 -28.1271 -69.8355 -34.0367 -4326.34 14.8214 -68.4117 16.3044 -3770.14 ENERGY: 3557 3219.6289 4060.9619 5584.9199 12.6854 -111143.9380 4985.5151 0.0000 0.0000 0.0000 -93280.2268 0.0000 -93280.2268 -93280.2268 0.0000 -4104.6961 -4103.3592 369451.9076 -4104.6961 -4103.3592 LINE MINIMIZER REDUCING GRADIENT FROM 3603.23 TO 3.60323 PRESSURE: 3558 -4201.64 -33.1024 -71.8253 -33.1024 -4311.38 12.5119 -71.8253 12.5119 -3761.41 GPRESSURE: 3558 -4212.43 -29.9635 -70.6749 -35.0814 -4326.92 14.27 -68.5344 15.195 -3770.84 ENERGY: 3558 3214.1313 4058.7113 5584.8936 12.7074 -111138.5918 4986.5755 0.0000 0.0000 0.0000 -93281.5727 0.0000 -93281.5727 -93281.5727 0.0000 -4091.4778 -4103.3985 369451.9076 -4091.4778 -4103.3985 PRESSURE: 3559 -4187.57 -33.1824 -72.883 -33.1824 -4300.24 12.3324 -72.883 12.3324 -3749.21 GPRESSURE: 3559 -4211.19 -31.7416 -71.5827 -36.072 -4327.5 13.7773 -68.7196 14.1375 -3771.71 ENERGY: 3559 3209.3056 4056.6901 5584.8766 12.7361 -111133.2599 4987.7009 0.0000 0.0000 0.0000 -93281.9506 0.0000 -93281.9506 -93281.9506 0.0000 -4079.0065 -4103.4675 369451.9076 -4079.0065 -4103.4675 PRESSURE: 3560 -4161.71 -33.4169 -74.9042 -33.4169 -4280.18 11.8877 -74.9042 11.8877 -3726.91 GPRESSURE: 3560 -4208.81 -35.3012 -73.2732 -38.0469 -4328.7 12.6894 -68.9339 11.9114 -3773.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 3201.6722 4053.3357 5584.8702 12.8139 -111122.6022 4990.1501 0.0000 0.0000 0.0000 -93279.7602 0.0000 -93279.7602 -93279.7602 0.0000 -4056.2663 -4103.6499 369451.9076 -4056.2663 -4103.6499 LINE MINIMIZER BRACKET: DX 0.000509111 0.00101822 DU -0.377847 2.19035 DUDX -1704.24 197.263 4010.37 PRESSURE: 3561 -4189 -33.1876 -72.7753 -33.1876 -4301.36 12.3502 -72.7753 12.3502 -3750.49 GPRESSURE: 3561 -4211.31 -31.5697 -71.4918 -35.9822 -4327.43 13.8292 -68.7043 14.2481 -3771.65 ENERGY: 3561 3209.7806 4056.8916 5584.8780 12.7328 -111133.8248 4987.5796 0.0000 0.0000 0.0000 -93281.9622 0.0000 -93281.9622 -93281.9622 0.0000 -4080.2867 -4103.4651 369451.9076 -4080.2867 -4103.4651 LINE MINIMIZER BRACKET: DX 0.000455659 5.34517e-05 DU -0.389452 0.0116046 DUDX -1704.24 -2.48556 197.263 LINE MINIMIZER REDUCING GRADIENT FROM 2923.61 TO 2.92361 PRESSURE: 3562 -4188.21 -31.2685 -73.0997 -31.2685 -4302.55 13.9719 -73.0997 13.9719 -3755.84 GPRESSURE: 3562 -4208.28 -31.0962 -72.2432 -34.9794 -4324.4 14.7947 -69.0626 15.1129 -3773.93 ENERGY: 3562 3210.1718 4054.0351 5584.8626 12.7484 -111133.7008 4988.7173 0.0000 0.0000 0.0000 -93283.1656 0.0000 -93283.1656 -93283.1656 0.0000 -4082.1983 -4102.2015 369451.9076 -4082.1983 -4102.2015 PRESSURE: 3563 -4188 -29.4133 -73.4925 -29.4133 -4304.3 15.6675 -73.4925 15.6675 -3761.68 GPRESSURE: 3563 -4205.24 -30.6741 -73.0588 -34.0314 -4321.38 15.8324 -69.4764 16.0432 -3776.16 ENERGY: 3563 3211.1723 4051.3992 5584.8547 12.7728 -111133.5389 4989.9069 0.0000 0.0000 0.0000 -93283.4329 0.0000 -93283.4329 -93283.4329 0.0000 -4084.6601 -4100.9274 369451.9076 -4084.6601 -4100.9274 PRESSURE: 3564 -4189.57 -25.7542 -74.2835 -25.7542 -4309.63 18.9407 -74.2835 18.9407 -3775.25 GPRESSURE: 3564 -4199.43 -29.8687 -74.6694 -32.1555 -4315.51 17.7759 -70.2703 17.7792 -3780.86 ENERGY: 3564 3215.0018 4046.7894 5584.8613 12.8482 -111133.3432 4992.4442 0.0000 0.0000 0.0000 -93281.3983 0.0000 -93281.3983 -93281.3983 0.0000 -4091.4872 -4098.5995 369451.9076 -4091.4872 -4098.5995 LINE MINIMIZER BRACKET: DX 0.000560671 0.00112134 DU -0.267353 2.0346 DUDX -1343.1 238.461 3408.89 PRESSURE: 3565 -4188 -29.7425 -73.4221 -29.7425 -4303.98 15.4034 -73.4221 15.4034 -3760.66 GPRESSURE: 3565 -4205.75 -30.7652 -72.9199 -34.2089 -4321.89 15.6764 -69.4029 15.9065 -3775.77 ENERGY: 3565 3210.9632 4051.8233 5584.8555 12.7681 -111133.5670 4989.7050 0.0000 0.0000 0.0000 -93283.4519 0.0000 -93283.4519 -93283.4519 0.0000 -4084.2100 -4101.1388 369451.9076 -4084.2100 -4101.1388 LINE MINIMIZER BRACKET: DX 0.000467216 9.34553e-05 DU -0.286291 0.0189385 DUDX -1343.1 -25.2835 238.461 PRESSURE: 3566 -4187.99 -29.7097 -73.434 -29.7097 -4304.01 15.4288 -73.434 15.4288 -3760.75 GPRESSURE: 3566 -4205.7 -30.7566 -72.9382 -34.1908 -4321.84 15.6904 -69.415 15.9191 -3775.81 ENERGY: 3566 3210.9833 4051.7806 5584.8554 12.7686 -111133.5606 4989.7251 0.0000 0.0000 0.0000 -93283.4476 0.0000 -93283.4476 -93283.4476 0.0000 -4084.2505 -4101.1140 369451.9076 -4084.2505 -4101.1140 LINE MINIMIZER BRACKET: DX 0.000467216 9.34553e-06 DU -0.286291 0.00432457 DUDX -1343.1 -25.2835 1.09029 LINE MINIMIZER REDUCING GRADIENT FROM 3320.62 TO 3.32062 PRESSURE: 3567 -4206.9 -29.7943 -72.7965 -29.7943 -4322.4 15.7666 -72.7965 15.7666 -3770.24 GPRESSURE: 3567 -4207.84 -30.8567 -72.7972 -34.0656 -4323.24 15.9249 -69.3284 16.0398 -3770.35 ENERGY: 3567 3217.1118 4049.2311 5584.8495 12.7493 -111139.8404 4991.2435 0.0000 0.0000 0.0000 -93284.6552 0.0000 -93284.6552 -93284.6552 0.0000 -4099.8476 -4100.4748 369451.9076 -4099.8476 -4100.4748 PRESSURE: 3568 -4226.41 -29.9029 -72.1928 -29.9029 -4341.47 16.0262 -72.1928 16.0262 -3780.48 GPRESSURE: 3568 -4209.96 -30.9644 -72.6726 -33.9425 -4324.68 16.0701 -69.2549 16.081 -3765.03 ENERGY: 3568 3223.9473 4046.9289 5584.8512 12.7383 -111146.1401 4992.8183 0.0000 0.0000 0.0000 -93284.8563 0.0000 -93284.8563 -93284.8563 0.0000 -4116.1235 -4099.8874 369451.9076 -4116.1235 -4099.8874 PRESSURE: 3569 -4267.6 -30.1417 -71.0359 -30.1417 -4381.7 16.6903 -71.0359 16.6903 -3802.96 GPRESSURE: 3569 -4214.44 -31.1452 -72.4183 -33.6808 -4327.77 16.5121 -69.0797 16.3048 -3754.57 ENERGY: 3569 3239.7428 4043.0669 5584.8772 12.7406 -111158.8443 4996.1397 0.0000 0.0000 0.0000 -93282.2771 0.0000 -93282.2771 -93282.2771 0.0000 -4150.7561 -4098.9250 369451.9076 -4150.7561 -4098.9250 LINE MINIMIZER BRACKET: DX 0.00051969 0.00103938 DU -0.201099 2.5792 DUDX -1371.12 581.082 4497.36 PRESSURE: 3570 -4220.49 -29.87 -72.3463 -29.87 -4335.68 15.9484 -72.3463 15.9484 -3777.35 GPRESSURE: 3570 -4209.32 -30.933 -72.6844 -33.9813 -4324.24 16.0268 -69.2524 16.0703 -3766.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 3221.8214 4047.5939 5584.8499 12.7407 -111144.2532 4992.3397 0.0000 0.0000 0.0000 -93284.9076 0.0000 -93284.9076 -93284.9076 0.0000 -4111.1735 -4100.0637 369451.9076 -4111.1735 -4100.0637 LINE MINIMIZER BRACKET: DX 0.000363714 0.000155976 DU -0.252443 0.051344 DUDX -1371.12 -5.03465 581.082 PRESSURE: 3571 -4221.09 -29.8724 -72.3322 -29.8724 -4336.26 15.96 -72.3322 15.96 -3777.67 GPRESSURE: 3571 -4209.39 -30.9347 -72.6846 -33.9772 -4324.29 16.0353 -69.2551 16.0754 -3766.48 ENERGY: 3571 3222.0312 4047.5264 5584.8500 12.7404 -111144.4498 4992.3873 0.0000 0.0000 0.0000 -93284.9145 0.0000 -93284.9145 -93284.9145 0.0000 -4111.6741 -4100.0542 369451.9076 -4111.6741 -4100.0542 LINE MINIMIZER BRACKET: DX 1.55976e-05 0.000140378 DU -0.00692434 0.0582684 DUDX -5.03465 53.6112 581.082 PRESSURE: 3572 -4221.03 -29.8722 -72.3338 -29.8722 -4336.21 15.9582 -72.3338 15.9582 -3777.64 GPRESSURE: 3572 -4209.39 -30.9346 -72.6845 -33.9779 -4324.29 16.0339 -69.2551 16.0744 -3766.49 ENERGY: 3572 3222.0102 4047.5331 5584.8500 12.7405 -111144.4309 4992.3825 0.0000 0.0000 0.0000 -93284.9147 0.0000 -93284.9147 -93284.9147 0.0000 -4111.6248 -4100.0560 369451.9076 -4111.6248 -4100.0560 LINE MINIMIZER BRACKET: DX 1.40378e-05 1.55976e-06 DU -0.00703883 0.00011449 DUDX -5.03465 47.7389 53.6112 PRESSURE: 3573 -4220.98 -29.8753 -72.334 -29.8753 -4336.15 15.9543 -72.334 15.9543 -3777.61 GPRESSURE: 3573 -4209.38 -30.938 -72.6835 -33.9817 -4324.28 16.0303 -69.2535 16.0713 -3766.51 ENERGY: 3573 3221.9913 4047.5392 5584.8499 12.7405 -111144.4148 4992.3782 0.0000 0.0000 0.0000 -93284.9157 0.0000 -93284.9157 -93284.9157 0.0000 -4111.5815 -4100.0585 369451.9076 -4111.5815 -4100.0585 LINE MINIMIZER BRACKET: DX 1.26341e-05 1.40378e-06 DU -0.00806927 0.00103043 DUDX -5.03465 42.4517 47.7389 PRESSURE: 3574 -4220.93 -29.8746 -72.3354 -29.8746 -4336.11 15.9532 -72.3354 15.9532 -3777.58 GPRESSURE: 3574 -4209.38 -30.9373 -72.6836 -33.9816 -4324.28 16.0293 -69.2537 16.0708 -3766.52 ENERGY: 3574 3221.9743 4047.5446 5584.8499 12.7405 -111144.4000 4992.3744 0.0000 0.0000 0.0000 -93284.9163 0.0000 -93284.9163 -93284.9163 0.0000 -4111.5420 -4100.0604 369451.9076 -4111.5420 -4100.0604 LINE MINIMIZER BRACKET: DX 1.13706e-05 1.26341e-06 DU -0.00866599 0.000596719 DUDX -5.03465 37.7051 42.4517 PRESSURE: 3575 -4220.89 -29.8743 -72.336 -29.8743 -4336.07 15.9535 -72.336 15.9535 -3777.56 GPRESSURE: 3575 -4209.38 -30.9372 -72.6834 -33.9817 -4324.28 16.0298 -69.2531 16.0712 -3766.53 ENERGY: 3575 3221.9590 4047.5496 5584.8499 12.7405 -111144.3856 4992.3709 0.0000 0.0000 0.0000 -93284.9157 0.0000 -93284.9157 -93284.9157 0.0000 -4111.5054 -4100.0611 369451.9076 -4111.5054 -4100.0611 LINE MINIMIZER BRACKET: DX 1.13706e-06 1.26341e-06 DU -0.000585195 0.000596719 DUDX 33.4573 37.7051 42.4517 PRESSURE: 3576 -4220.93 -29.8746 -72.3354 -29.8746 -4336.11 15.9532 -72.3354 15.9532 -3777.58 GPRESSURE: 3576 -4209.38 -30.9373 -72.6837 -33.9816 -4324.28 16.0293 -69.2536 16.0708 -3766.52 ENERGY: 3576 3221.9743 4047.5446 5584.8499 12.7405 -111144.4000 4992.3744 0.0000 0.0000 0.0000 -93284.9163 0.0000 -93284.9163 -93284.9163 0.0000 -4111.5420 -4100.0604 369451.9076 -4111.5420 -4100.0604 LINE MINIMIZER REDUCING GRADIENT FROM 3244.15 TO 3.24415 PRESSURE: 3577 -4231.11 -28.6031 -72.0557 -28.6031 -4347.71 15.3756 -72.0557 15.3756 -3789.03 GPRESSURE: 3577 -4209.12 -29.8937 -72.2068 -32.8302 -4326.05 15.5567 -69.2866 14.9002 -3767.76 ENERGY: 3577 3225.8384 4044.9542 5584.8586 12.7336 -111148.4483 4993.8887 0.0000 0.0000 0.0000 -93286.1748 0.0000 -93286.1748 -93286.1748 0.0000 -4122.6152 -4100.9741 369451.9076 -4122.6152 -4100.9741 PRESSURE: 3578 -4242.06 -27.3496 -71.7223 -27.3496 -4359.9 14.852 -71.7223 14.852 -3801.26 GPRESSURE: 3578 -4209.01 -28.8507 -71.6591 -31.6833 -4327.8 15.137 -69.2331 13.7753 -3769.18 ENERGY: 3578 3230.2450 4042.5812 5584.8738 12.7324 -111152.5803 4995.4571 0.0000 0.0000 0.0000 -93286.6908 0.0000 -93286.6908 -93286.6908 0.0000 -4134.4061 -4101.9938 369451.9076 -4134.4061 -4101.9938 PRESSURE: 3579 -4265.85 -24.887 -71.154 -24.887 -4386.23 13.8009 -71.154 13.8009 -3827.38 GPRESSURE: 3579 -4208.8 -26.7652 -70.5965 -29.3763 -4331.4 14.2632 -69.165 11.5024 -3771.89 ENERGY: 3579 3240.6894 4038.4877 5584.9238 12.7472 -111160.7895 4998.7589 0.0000 0.0000 0.0000 -93285.1824 0.0000 -93285.1824 -93285.1824 0.0000 -4159.8191 -4104.0297 369451.9076 -4159.8191 -4104.0297 LINE MINIMIZER BRACKET: DX 0.000519897 0.00103979 DU -0.515994 1.50841 DUDX -1678.33 -109.297 3041.24 PRESSURE: 3580 -4244.32 -27.0872 -71.6552 -27.0872 -4362.42 14.7381 -71.6552 14.7381 -3803.78 GPRESSURE: 3580 -4208.98 -28.6296 -71.5456 -31.4386 -4328.15 15.0418 -69.2198 13.5415 -3769.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 3231.1915 4042.1327 5584.8776 12.7328 -111153.4034 4995.7773 0.0000 0.0000 0.0000 -93286.6914 0.0000 -93286.6914 -93286.6914 0.0000 -4136.8364 -4102.1959 369451.9076 -4136.8364 -4102.1959 LINE MINIMIZER BRACKET: DX 0.000103979 0.000935815 DU -0.000616063 1.50903 DUDX -109.297 204.892 3041.24 PRESSURE: 3581 -4243.22 -27.2181 -71.6803 -27.2181 -4361.17 14.7985 -71.6803 14.7985 -3802.55 GPRESSURE: 3581 -4209 -28.7414 -71.5935 -31.5611 -4327.96 15.0932 -69.2197 13.6602 -3769.32 ENERGY: 3581 3230.7288 4042.3496 5584.8757 12.7326 -111152.9980 4995.6214 0.0000 0.0000 0.0000 -93286.6899 0.0000 -93286.6899 -93286.6899 0.0000 -4135.6466 -4102.0922 369451.9076 -4135.6466 -4102.0922 LINE MINIMIZER BRACKET: DX 5.05286e-05 0.000935815 DU -0.00152542 1.50903 DUDX 52.1757 204.892 3041.24 PRESSURE: 3582 -4244.32 -27.0872 -71.6552 -27.0872 -4362.42 14.7381 -71.6552 14.7381 -3803.78 GPRESSURE: 3582 -4208.98 -28.6296 -71.5456 -31.4386 -4328.15 15.0418 -69.2198 13.5415 -3769.46 ENERGY: 3582 3231.1915 4042.1327 5584.8776 12.7328 -111153.4034 4995.7773 0.0000 0.0000 0.0000 -93286.6914 0.0000 -93286.6914 -93286.6914 0.0000 -4136.8364 -4102.1959 369451.9076 -4136.8364 -4102.1959 LINE MINIMIZER REDUCING GRADIENT FROM 3090.53 TO 3.09053 PRESSURE: 3583 -4230.38 -24.9206 -71.6571 -24.9206 -4348.9 16.2693 -71.6571 16.2693 -3795.87 GPRESSURE: 3583 -4205.11 -27.0328 -71.3723 -30.1029 -4324.09 15.7546 -69.3181 13.9406 -3770.43 ENERGY: 3583 3227.2665 4039.5806 5584.8718 12.7278 -111149.1376 4996.8341 0.0000 0.0000 0.0000 -93287.8567 0.0000 -93287.8567 -93287.8567 0.0000 -4125.0506 -4099.8792 369451.9076 -4125.0506 -4099.8792 PRESSURE: 3584 -4217.11 -22.728 -71.7868 -22.728 -4336.09 17.7268 -71.7868 17.7268 -3788.57 GPRESSURE: 3584 -4201.28 -25.399 -71.2983 -28.7306 -4320.13 16.3882 -69.5137 14.2533 -3771.45 ENERGY: 3584 3223.9321 4037.2301 5584.8737 12.7291 -111144.8995 4997.9446 0.0000 0.0000 0.0000 -93288.1901 0.0000 -93288.1901 -93288.1901 0.0000 -4113.9250 -4097.6203 369451.9076 -4113.9250 -4097.6203 PRESSURE: 3585 -4192.39 -18.4102 -71.9766 -18.4102 -4312.31 20.7828 -71.9766 20.7828 -3776.06 GPRESSURE: 3585 -4193.53 -22.1661 -71.0027 -26.0289 -4312.24 17.7725 -69.7415 15.0037 -3773.8 ENERGY: 3585 3219.0358 4033.1339 5584.9001 12.7504 -111136.4443 5000.3294 0.0000 0.0000 0.0000 -93286.2948 0.0000 -93286.2948 -93286.2948 0.0000 -4093.5881 -4093.1925 369451.9076 -4093.5881 -4093.1925 LINE MINIMIZER BRACKET: DX 0.000515018 0.00103004 DU -0.333349 1.89527 DUDX -1441.69 209.324 3519.04 PRESSURE: 3586 -4218.68 -22.992 -71.765 -22.992 -4337.6 17.5428 -71.765 17.5428 -3789.39 GPRESSURE: 3586 -4201.73 -25.596 -71.3027 -28.8943 -4320.6 16.3067 -69.4839 14.2095 -3771.28 ENERGY: 3586 3224.3078 4037.5065 5584.8730 12.7286 -111145.3922 4997.8060 0.0000 0.0000 0.0000 -93288.1704 0.0000 -93288.1704 -93288.1704 0.0000 -4115.2243 -4097.8683 369451.9076 -4115.2243 -4097.8683 LINE MINIMIZER BRACKET: DX 6.29278e-05 0.00103004 DU -0.0196655 1.89527 DUDX 7.532 209.324 3519.04 PRESSURE: 3587 -4217.11 -22.728 -71.7868 -22.728 -4336.09 17.7268 -71.7868 17.7268 -3788.57 GPRESSURE: 3587 -4201.28 -25.399 -71.2983 -28.7306 -4320.13 16.3882 -69.5137 14.2533 -3771.45 ENERGY: 3587 3223.9321 4037.2301 5584.8737 12.7291 -111144.8995 4997.9446 0.0000 0.0000 0.0000 -93288.1901 0.0000 -93288.1901 -93288.1901 0.0000 -4113.9250 -4097.6203 369451.9076 -4113.9250 -4097.6203 LINE MINIMIZER REDUCING GRADIENT FROM 3486.46 TO 3.48646 PRESSURE: 3588 -4203.88 -23.1265 -70.0885 -23.1265 -4323.31 17.7315 -70.0885 17.7315 -3767.85 GPRESSURE: 3588 -4199.48 -25.2588 -70.4248 -29.0977 -4318.28 15.2304 -68.7576 13.8957 -3763.14 ENERGY: 3588 3219.6266 4036.8238 5584.8438 12.6971 -111142.5103 4999.1205 0.0000 0.0000 0.0000 -93289.3986 0.0000 -93289.3986 -93289.3986 0.0000 -4098.3487 -4093.6352 369451.9076 -4098.3487 -4093.6352 PRESSURE: 3589 -4191.42 -23.4841 -68.4208 -23.4841 -4311.24 17.7123 -68.4208 17.7123 -3747.88 GPRESSURE: 3589 -4197.76 -25.05 -69.5675 -29.408 -4316.46 14.032 -68.0084 13.5009 -3754.95 ENERGY: 3589 3215.9859 4036.6239 5584.8221 12.6718 -111140.1572 5000.3547 0.0000 0.0000 0.0000 -93289.6988 0.0000 -93289.6988 -93289.6988 0.0000 -4083.5152 -4089.7222 369451.9076 -4083.5152 -4089.7222 PRESSURE: 3590 -4168.5 -24.233 -65.2116 -24.233 -4289.22 17.6716 -65.2116 17.6716 -3709.97 GPRESSURE: 3590 -4194.21 -24.5945 -67.9107 -30.0051 -4312.94 11.6127 -66.5529 12.6684 -3738.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 3210.6993 4036.8430 5584.8030 12.6414 -111135.3910 5003.0023 0.0000 0.0000 0.0000 -93287.4020 0.0000 -93287.4020 -93287.4020 0.0000 -4055.8970 -4081.9371 369451.9076 -4055.8970 -4081.9371 LINE MINIMIZER BRACKET: DX 0.000481772 0.000963544 DU -0.300263 2.29681 DUDX -1549.92 388.078 4273.57 PRESSURE: 3591 -4193.78 -23.4203 -68.7382 -23.4203 -4313.54 17.7114 -68.7382 17.7114 -3751.68 GPRESSURE: 3591 -4198.11 -25.0959 -69.7309 -29.3536 -4316.84 14.2598 -68.1495 13.5729 -3756.53 ENERGY: 3591 3216.6329 4036.6463 5584.8256 12.6761 -111140.6325 5000.1134 0.0000 0.0000 0.0000 -93289.7382 0.0000 -93289.7382 -93289.7382 0.0000 -4086.3315 -4090.4951 369451.9076 -4086.3315 -4090.4951 LINE MINIMIZER BRACKET: DX 0.000389336 9.24357e-05 DU -0.339624 0.0393602 DUDX -1549.92 16.1248 388.078 PRESSURE: 3592 -4194.78 -23.3918 -68.8732 -23.3918 -4314.55 17.6957 -68.8732 17.6957 -3753.3 GPRESSURE: 3592 -4198.25 -25.1127 -69.8012 -29.3286 -4317.04 14.3398 -68.2115 13.5885 -3757.22 ENERGY: 3592 3216.9127 4036.6580 5584.8272 12.6780 -111140.8492 5000.0123 0.0000 0.0000 0.0000 -93289.7609 0.0000 -93289.7609 -93289.7609 0.0000 -4087.5428 -4090.8379 369451.9076 -4087.5428 -4090.8379 LINE MINIMIZER BRACKET: DX 0.000350403 3.89336e-05 DU -0.362352 0.0227286 DUDX -1549.92 -140.705 16.1248 PRESSURE: 3593 -4194.68 -23.3961 -68.8628 -23.3961 -4314.45 17.6972 -68.8628 17.6972 -3753.13 GPRESSURE: 3593 -4198.24 -25.1125 -69.7974 -29.3325 -4317.02 14.3319 -68.2086 13.5868 -3757.14 ENERGY: 3593 3216.8846 4036.6567 5584.8270 12.6778 -111140.8257 5000.0224 0.0000 0.0000 0.0000 -93289.7571 0.0000 -93289.7571 -93289.7571 0.0000 -4087.4195 -4090.8017 369451.9076 -4087.4195 -4090.8017 LINE MINIMIZER BRACKET: DX 0.000350403 3.89336e-06 DU -0.362352 0.00383688 DUDX -1549.92 -140.705 -125.012 PRESSURE: 3594 -4194.78 -23.3918 -68.8732 -23.3918 -4314.55 17.6957 -68.8732 17.6957 -3753.3 GPRESSURE: 3594 -4198.25 -25.1127 -69.8012 -29.3286 -4317.04 14.3398 -68.2115 13.5885 -3757.22 ENERGY: 3594 3216.9127 4036.6580 5584.8272 12.6780 -111140.8492 5000.0123 0.0000 0.0000 0.0000 -93289.7609 0.0000 -93289.7609 -93289.7609 0.0000 -4087.5428 -4090.8379 369451.9076 -4087.5428 -4090.8379 LINE MINIMIZER REDUCING GRADIENT FROM 3353.83 TO 3.35383 PRESSURE: 3595 -4195.38 -24.5132 -67.7525 -24.5132 -4316.52 16.5034 -67.7525 16.5034 -3756.48 GPRESSURE: 3595 -4195.49 -25.2631 -69.2113 -29.6353 -4315.58 12.7167 -68.1576 12.8598 -3756.57 ENERGY: 3595 3218.3630 4039.8658 5584.7958 12.6863 -111148.4474 5001.6755 0.0000 0.0000 0.0000 -93291.0611 0.0000 -93291.0611 -93291.0611 0.0000 -4089.4611 -4089.2109 369451.9076 -4089.4611 -4089.2109 PRESSURE: 3596 -4196.58 -25.6162 -66.6514 -25.6162 -4319.13 15.2915 -66.6514 15.2915 -3760.28 GPRESSURE: 3596 -4192.7 -25.38 -68.6229 -29.9071 -4314.17 11.0729 -68.1007 12.1087 -3755.97 ENERGY: 3596 3220.3862 4043.2678 5584.7740 12.7037 -111156.0483 5003.3897 0.0000 0.0000 0.0000 -93291.5269 0.0000 -93291.5269 -93291.5269 0.0000 -4091.9985 -4087.6132 369451.9076 -4091.9985 -4087.6132 PRESSURE: 3597 -4200.87 -27.9729 -64.4857 -27.9729 -4326.19 12.8811 -64.4857 12.8811 -3769.49 GPRESSURE: 3597 -4187.16 -25.7209 -67.4121 -30.5768 -4311.43 7.76836 -67.9655 10.5996 -3754.65 ENERGY: 3597 3226.1534 4050.6543 5584.7592 12.7659 -111171.1850 5006.9745 0.0000 0.0000 0.0000 -93289.8777 0.0000 -93289.8777 -93289.8777 0.0000 -4098.8512 -4084.4118 369451.9076 -4098.8512 -4084.4118 LINE MINIMIZER BRACKET: DX 0.000513601 0.0010272 DU -0.46587 1.64923 DUDX -1745.72 -135.529 3092.6 PRESSURE: 3598 -4196.87 -25.8438 -66.4203 -25.8438 -4319.72 15.0538 -66.4203 15.0538 -3761.07 GPRESSURE: 3598 -4192.12 -25.4072 -68.4925 -29.9656 -4313.89 10.7487 -68.0753 11.9609 -3755.8 ENERGY: 3598 3220.8596 4043.9715 5584.7708 12.7083 -111157.5433 5003.7387 0.0000 0.0000 0.0000 -93291.4944 0.0000 -93291.4944 -93291.4944 0.0000 -4092.5535 -4087.2693 369451.9076 -4092.5535 -4087.2693 LINE MINIMIZER BRACKET: DX 0.000513601 0.00010272 DU -0.46587 0.0325416 DUDX -1745.72 -135.529 186.682 PRESSURE: 3599 -4196.62 -25.663 -66.6135 -25.663 -4319.22 15.2513 -66.6135 15.2513 -3760.41 GPRESSURE: 3599 -4192.6 -25.3973 -68.6004 -29.9284 -4314.13 11.0201 -68.0938 12.082 -3755.96 ENERGY: 3599 3220.4556 4043.3727 5584.7735 12.7043 -111156.2752 5003.4419 0.0000 0.0000 0.0000 -93291.5271 0.0000 -93291.5271 -93291.5271 0.0000 -4092.0831 -4087.5644 369451.9076 -4092.0831 -4087.5644 LINE MINIMIZER BRACKET: DX 1.53888e-05 8.73314e-05 DU -0.000204189 0.0327458 DUDX -135.529 -87.2952 186.682 PRESSURE: 3600 -4196.64 -25.6814 -66.5975 -25.6814 -4319.28 15.2405 -66.5975 15.2405 -3760.48 GPRESSURE: 3600 -4192.55 -25.3992 -68.5931 -29.9322 -4314.12 11.0014 -68.0955 12.0787 -3755.95 TIMING: 3600 CPU: 40.4269, 0.0108714/step Wall: 40.4269, 0.0108713/step, 0.00120793 hours remaining, 3827.906250 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: 3600 3220.4953 4043.4324 5584.7732 12.7047 -111156.4074 5003.4715 0.0000 0.0000 0.0000 -93291.5303 0.0000 -93291.5303 -93291.5303 0.0000 -4092.1349 -4087.5404 369451.9076 -4092.1349 -4087.5404 LINE MINIMIZER BRACKET: DX 8.73314e-06 7.85982e-05 DU -0.00314541 0.0358912 DUDX -87.2952 -59.9275 186.682 PRESSURE: 3601 -4196.67 -25.7021 -66.5777 -25.7021 -4319.33 15.2232 -66.5777 15.2232 -3760.55 GPRESSURE: 3601 -4192.52 -25.4043 -68.5809 -29.9404 -4314.1 10.9777 -68.0917 12.0689 -3755.94 ENERGY: 3601 3220.5311 4043.4861 5584.7730 12.7051 -111156.5269 5003.4982 0.0000 0.0000 0.0000 -93291.5335 0.0000 -93291.5335 -93291.5335 0.0000 -4092.1823 -4087.5195 369451.9076 -4092.1823 -4087.5195 LINE MINIMIZER BRACKET: DX 7.85982e-06 7.07384e-05 DU -0.00317092 0.0390621 DUDX -59.9275 -35.2399 186.682 PRESSURE: 3602 -4196.69 -25.7192 -66.5564 -25.7192 -4319.37 15.2067 -66.5564 15.2067 -3760.6 GPRESSURE: 3602 -4192.48 -25.4074 -68.567 -29.9459 -4314.08 10.9552 -68.0848 12.0588 -3755.93 ENERGY: 3602 3220.5635 4043.5344 5584.7728 12.7054 -111156.6289 5003.5222 0.0000 0.0000 0.0000 -93291.5306 0.0000 -93291.5306 -93291.5306 0.0000 -4092.2192 -4087.4948 369451.9076 -4092.2192 -4087.4948 LINE MINIMIZER BRACKET: DX 7.85982e-06 7.07384e-06 DU -0.00317092 0.00281675 DUDX -59.9275 -35.2399 -13.0079 PRESSURE: 3603 -4196.67 -25.7021 -66.5777 -25.7021 -4319.33 15.2232 -66.5777 15.2232 -3760.55 GPRESSURE: 3603 -4192.52 -25.4043 -68.5809 -29.9404 -4314.1 10.9777 -68.0917 12.0689 -3755.94 ENERGY: 3603 3220.5311 4043.4861 5584.7730 12.7051 -111156.5269 5003.4982 0.0000 0.0000 0.0000 -93291.5335 0.0000 -93291.5335 -93291.5335 0.0000 -4092.1823 -4087.5195 369451.9076 -4092.1823 -4087.5195 LINE MINIMIZER REDUCING GRADIENT FROM 3328.75 TO 3.32875 PRESSURE: 3604 -4201.24 -26.4893 -68.3364 -26.4893 -4323.71 14.7977 -68.3364 14.7977 -3771.81 GPRESSURE: 3604 -4192 -26.0534 -69.0092 -30.4012 -4312.88 11.4878 -69.2548 12.7309 -3760.14 ENERGY: 3604 3222.7927 4048.2220 5584.7625 12.7507 -111166.4127 5005.2506 0.0000 0.0000 0.0000 -93292.6342 0.0000 -93292.6342 -93292.6342 0.0000 -4098.9221 -4088.3431 369451.9076 -4098.9221 -4088.3431 PRESSURE: 3605 -4206.58 -27.2974 -70.1474 -27.2974 -4328.83 14.3712 -70.1474 14.3712 -3783.85 GPRESSURE: 3605 -4191.63 -26.7065 -69.4718 -30.8687 -4311.8 11.9925 -70.4553 13.3944 -3764.54 ENERGY: 3605 3225.6958 4053.1845 5584.7596 12.8037 -111176.4215 5007.0542 0.0000 0.0000 0.0000 -93292.9237 0.0000 -93292.9237 -93292.9237 0.0000 -4106.4194 -4089.3245 369451.9076 -4106.4194 -4089.3245 PRESSURE: 3606 -4219.17 -28.9109 -73.8437 -28.9109 -4341.07 13.5431 -73.8437 13.5431 -3809.9 GPRESSURE: 3606 -4190.97 -27.9464 -70.4437 -31.7542 -4309.79 13.0258 -72.8656 14.7443 -3773.61 ENERGY: 3606 3233.4289 4063.7896 5584.7771 12.9312 -111196.5187 5010.8192 0.0000 0.0000 0.0000 -93290.7728 0.0000 -93290.7728 -93290.7728 0.0000 -4123.3796 -4091.4558 369451.9076 -4123.3796 -4091.4558 LINE MINIMIZER BRACKET: DX 0.000503777 0.00100755 DU -0.289536 2.15096 DUDX -1503.68 324.317 3992.85 PRESSURE: 3607 -4205.57 -27.1602 -69.8137 -27.1602 -4327.86 14.4571 -69.8137 14.4571 -3781.64 GPRESSURE: 3607 -4191.7 -26.5974 -69.3841 -30.7948 -4311.99 11.9093 -70.2322 13.2855 -3763.76 ENERGY: 3607 3225.1247 4052.2727 5584.7596 12.7936 -111174.6182 5006.7250 0.0000 0.0000 0.0000 -93292.9426 0.0000 -93292.9426 -93292.9426 0.0000 -4105.0228 -4089.1483 369451.9076 -4105.0228 -4089.1483 LINE MINIMIZER BRACKET: DX 0.000412912 9.08647e-05 DU -0.30842 0.0188838 DUDX -1503.68 -5.59907 324.317 PRESSURE: 3608 -4205.66 -27.171 -69.8534 -27.171 -4327.96 14.4501 -69.8534 14.4501 -3781.85 GPRESSURE: 3608 -4191.68 -26.6053 -69.3994 -30.7997 -4311.97 11.9194 -70.2615 13.2983 -3763.83 ENERGY: 3608 3225.1809 4052.3636 5584.7596 12.7946 -111174.7949 5006.7579 0.0000 0.0000 0.0000 -93292.9384 0.0000 -93292.9384 -93292.9384 0.0000 -4105.1576 -4089.1620 369451.9076 -4105.1576 -4089.1620 LINE MINIMIZER BRACKET: DX 0.000412912 9.08647e-06 DU -0.30842 0.00420989 DUDX -1503.68 -5.59907 27.3443 PRESSURE: 3609 -4205.58 -27.1619 -69.8186 -27.1619 -4327.87 14.4566 -69.8186 14.4566 -3781.66 GPRESSURE: 3609 -4191.7 -26.5989 -69.3867 -30.7958 -4311.98 11.9105 -70.2362 13.2872 -3763.76 ENERGY: 3609 3225.1303 4052.2818 5584.7596 12.7937 -111174.6352 5006.7283 0.0000 0.0000 0.0000 -93292.9415 0.0000 -93292.9415 -93292.9415 0.0000 -4105.0355 -4089.1489 369451.9076 -4105.0355 -4089.1489 LINE MINIMIZER BRACKET: DX 0.000412912 9.08647e-07 DU -0.30842 0.00108486 DUDX -1503.68 -5.59907 -2.30847 PRESSURE: 3610 -4205.57 -27.1602 -69.8137 -27.1602 -4327.86 14.4571 -69.8137 14.4571 -3781.64 GPRESSURE: 3610 -4191.7 -26.5974 -69.3841 -30.7948 -4311.99 11.9093 -70.2322 13.2855 -3763.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 3225.1247 4052.2727 5584.7596 12.7936 -111174.6183 5006.7250 0.0000 0.0000 0.0000 -93292.9426 0.0000 -93292.9426 -93292.9426 0.0000 -4105.0228 -4089.1483 369451.9076 -4105.0228 -4089.1483 LINE MINIMIZER REDUCING GRADIENT FROM 3381.38 TO 3.38138 PRESSURE: 3611 -4199.9 -26.0596 -69.9541 -26.0596 -4321.21 12.7911 -69.9541 12.7911 -3767.31 GPRESSURE: 3611 -4193.89 -26.0092 -69.0419 -29.9203 -4313.25 11.0807 -70.1913 12.8676 -3757.71 ENERGY: 3611 3222.7037 4055.5647 5584.7471 12.7897 -111178.0106 5007.9957 0.0000 0.0000 0.0000 -93294.2098 0.0000 -93294.2098 -93294.2098 0.0000 -4096.1401 -4088.2855 369451.9076 -4096.1401 -4088.2855 PRESSURE: 3612 -4194.78 -25.0066 -70.0308 -25.0066 -4315.28 11.1379 -70.0308 11.1379 -3753.6 GPRESSURE: 3612 -4196.02 -25.4532 -68.634 -29.0825 -4314.62 10.2519 -70.0718 12.4572 -3751.7 ENERGY: 3612 3220.8768 4059.0660 5584.7417 12.7910 -111181.4012 5009.3183 0.0000 0.0000 0.0000 -93294.6075 0.0000 -93294.6075 -93294.6075 0.0000 -4087.8863 -4087.4450 369451.9076 -4087.8863 -4087.4450 PRESSURE: 3613 -4186.39 -22.9262 -70.3449 -22.9262 -4305.18 7.85238 -70.3449 7.85238 -3728.17 GPRESSURE: 3613 -4200.22 -24.3267 -67.9444 -27.411 -4317.3 8.60251 -69.9465 11.6315 -3739.9 ENERGY: 3613 3219.0069 4066.6961 5584.7518 12.8092 -111188.1608 5012.1237 0.0000 0.0000 0.0000 -93292.7730 0.0000 -93292.7730 -93292.7730 0.0000 -4073.2470 -4085.8078 369451.9076 -4073.2470 -4085.8078 LINE MINIMIZER BRACKET: DX 0.000494057 0.000988115 DU -0.397706 1.83451 DUDX -1656.48 70.6348 3536.39 PRESSURE: 3614 -4195.27 -25.0932 -70.0432 -25.0932 -4315.84 11.3095 -70.0432 11.3095 -3754.98 GPRESSURE: 3614 -4195.82 -25.4909 -68.6961 -29.1484 -4314.48 10.3417 -70.1046 12.5042 -3752.33 ENERGY: 3614 3221.0328 4058.7064 5584.7419 12.7906 -111181.0735 5009.1836 0.0000 0.0000 0.0000 -93294.6182 0.0000 -93294.6182 -93294.6182 0.0000 -4088.6952 -4087.5395 369451.9076 -4088.6952 -4087.5395 LINE MINIMIZER BRACKET: DX 0.000444652 4.94057e-05 DU -0.40843 0.0107243 DUDX -1656.48 -102.209 70.6348 PRESSURE: 3615 -4195.2 -25.0818 -70.0377 -25.0818 -4315.75 11.2831 -70.0377 11.2831 -3754.76 GPRESSURE: 3615 -4195.85 -25.4867 -68.6826 -29.1406 -4314.5 10.3292 -70.0961 12.4977 -3752.23 ENERGY: 3615 3221.0074 4058.7638 5584.7418 12.7907 -111181.1288 5009.2051 0.0000 0.0000 0.0000 -93294.6200 0.0000 -93294.6200 -93294.6200 0.0000 -4088.5684 -4087.5269 369451.9076 -4088.5684 -4087.5269 LINE MINIMIZER BRACKET: DX 7.9081e-06 4.14977e-05 DU -0.00175009 0.0124744 DUDX -102.209 -74.5236 70.6348 PRESSURE: 3616 -4195.16 -25.0704 -70.029 -25.0704 -4315.71 11.2678 -70.029 11.2678 -3754.63 GPRESSURE: 3616 -4195.87 -25.4794 -68.6699 -29.131 -4314.52 10.3204 -70.0856 12.493 -3752.17 ENERGY: 3616 3220.9942 4058.7940 5584.7418 12.7907 -111181.1549 5009.2164 0.0000 0.0000 0.0000 -93294.6178 0.0000 -93294.6178 -93294.6178 0.0000 -4088.4987 -4087.5176 369451.9076 -4088.4987 -4087.5176 LINE MINIMIZER BRACKET: DX 7.9081e-06 4.14977e-06 DU -0.00175009 0.00218156 DUDX -102.209 -74.5236 -59.989 PRESSURE: 3617 -4195.2 -25.0818 -70.0377 -25.0818 -4315.75 11.2831 -70.0377 11.2831 -3754.76 GPRESSURE: 3617 -4195.85 -25.4867 -68.6826 -29.1406 -4314.5 10.3291 -70.0961 12.4977 -3752.23 ENERGY: 3617 3221.0074 4058.7638 5584.7418 12.7907 -111181.1289 5009.2051 0.0000 0.0000 0.0000 -93294.6200 0.0000 -93294.6200 -93294.6200 0.0000 -4088.5684 -4087.5269 369451.9076 -4088.5684 -4087.5269 LINE MINIMIZER REDUCING GRADIENT FROM 3308.83 TO 3.30883 PRESSURE: 3618 -4178.67 -23.5137 -67.6238 -23.5137 -4298.1 9.87682 -67.6238 9.87682 -3738.66 GPRESSURE: 3618 -4194.02 -24.1978 -67.9243 -27.487 -4312.24 8.50183 -69.2301 11.1971 -3750.34 ENERGY: 3618 3215.5784 4059.4312 5584.7290 12.7814 -111178.8468 5010.4397 0.0000 0.0000 0.0000 -93295.8871 0.0000 -93295.8871 -93295.8871 0.0000 -4071.8088 -4085.5319 369451.9076 -4071.8088 -4085.5319 PRESSURE: 3619 -4162.71 -22.0213 -65.2188 -22.0213 -4280.93 8.51993 -65.2188 8.51993 -3723.2 GPRESSURE: 3619 -4192.16 -22.9674 -67.1622 -25.8965 -4309.87 6.71507 -68.3601 9.93762 -3748.52 ENERGY: 3619 3210.7083 4060.2732 5584.7239 12.7775 -111176.5257 5011.7217 0.0000 0.0000 0.0000 -93296.3210 0.0000 -93296.3210 -93296.3210 0.0000 -4055.6123 -4083.5179 369451.9076 -4055.6123 -4083.5179 PRESSURE: 3620 -4132.82 -18.9254 -60.5266 -18.9254 -4248.62 5.66139 -60.5266 5.66139 -3693.94 GPRESSURE: 3620 -4188.7 -20.3405 -65.7307 -22.5745 -4305.39 2.99067 -66.7054 7.26011 -3744.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 3202.6446 4062.4804 5584.7368 12.7861 -111171.9804 5014.4324 0.0000 0.0000 0.0000 -93294.9000 0.0000 -93294.9000 -93294.9000 0.0000 -4025.1291 -4079.6606 369451.9076 -4025.1291 -4079.6606 LINE MINIMIZER BRACKET: DX 0.000500737 0.00100147 DU -0.433887 1.42099 DUDX -1753.11 -196.209 2924.19 PRESSURE: 3621 -4159.59 -21.6948 -64.7709 -21.6948 -4277.55 8.24686 -64.7709 8.24686 -3720.16 GPRESSURE: 3621 -4191.79 -22.6907 -67.0411 -25.5512 -4309.38 6.35581 -68.2178 9.68246 -3748.14 ENERGY: 3621 3209.8013 4060.4626 5584.7238 12.7774 -111176.0492 5011.9838 0.0000 0.0000 0.0000 -93296.3002 0.0000 -93296.3002 -93296.3002 0.0000 -4052.4326 -4083.1055 369451.9076 -4052.4326 -4083.1055 LINE MINIMIZER BRACKET: DX 0.000500737 0.000100147 DU -0.433887 0.0207689 DUDX -1753.11 -196.209 115.435 PRESSURE: 3622 -4161.94 -21.9309 -65.103 -21.9309 -4280.11 8.47119 -65.103 8.47119 -3722.46 GPRESSURE: 3622 -4192.07 -22.8898 -67.1255 -25.8028 -4309.75 6.64524 -68.3189 9.89277 -3748.42 ENERGY: 3622 3210.4858 4060.3186 5584.7239 12.7775 -111176.4072 5011.7852 0.0000 0.0000 0.0000 -93296.3162 0.0000 -93296.3162 -93296.3162 0.0000 -4054.8344 -4083.4149 369451.9076 -4054.8344 -4083.4149 LINE MINIMIZER BRACKET: DX 0.000500737 2.43437e-05 DU -0.433887 0.00476735 DUDX -1753.11 -196.209 -120.462 PRESSURE: 3623 -4162.71 -22.0213 -65.2188 -22.0213 -4280.93 8.51993 -65.2188 8.51993 -3723.2 GPRESSURE: 3623 -4192.16 -22.9674 -67.1622 -25.8965 -4309.87 6.71506 -68.3601 9.93763 -3748.52 ENERGY: 3623 3210.7083 4060.2732 5584.7239 12.7775 -111176.5257 5011.7217 0.0000 0.0000 0.0000 -93296.3210 0.0000 -93296.3210 -93296.3210 0.0000 -4055.6123 -4083.5179 369451.9076 -4055.6123 -4083.5179 LINE MINIMIZER REDUCING GRADIENT FROM 3835.88 TO 3.83588 PRESSURE: 3624 -4161.07 -23.4452 -64.4556 -23.4452 -4277.05 7.30158 -64.4556 7.30158 -3727.5 GPRESSURE: 3624 -4191.85 -23.4131 -66.8128 -26.2395 -4307.17 6.03183 -67.5624 9.13601 -3752.78 ENERGY: 3624 3209.5312 4060.0424 5584.7312 12.7808 -111178.2511 5013.5241 0.0000 0.0000 0.0000 -93297.6414 0.0000 -93297.6414 -93297.6414 0.0000 -4055.2082 -4083.9309 369451.9076 -4055.2082 -4083.9309 PRESSURE: 3625 -4160.17 -24.8234 -63.6717 -24.8234 -4273.97 6.05514 -63.6717 6.05514 -3732.52 GPRESSURE: 3625 -4191.6 -23.7927 -66.4367 -26.5185 -4304.59 5.31046 -66.7388 8.29177 -3757.15 ENERGY: 3625 3208.9617 4060.0183 5584.7485 12.7925 -111180.0478 5015.3805 0.0000 0.0000 0.0000 -93298.1463 0.0000 -93298.1463 -93298.1463 0.0000 -4055.5561 -4084.4470 369451.9076 -4055.5561 -4084.4470 PRESSURE: 3626 -4160.35 -27.7326 -62.1064 -27.7326 -4269.95 3.62053 -62.1064 3.62053 -3744.66 GPRESSURE: 3626 -4191.09 -24.638 -65.6934 -27.1935 -4299.62 3.89955 -65.0777 6.64445 -3766.12 ENERGY: 3626 3209.6467 4060.5905 5584.8127 12.8415 -111183.6827 5019.2616 0.0000 0.0000 0.0000 -93296.5298 0.0000 -93296.5298 -93296.5298 0.0000 -4058.3216 -4085.6113 369451.9076 -4058.3216 -4085.6113 LINE MINIMIZER BRACKET: DX 0.000469904 0.000939808 DU -0.504871 1.61645 DUDX -1986.14 -133.713 3585.35 PRESSURE: 3627 -4160.1 -25.1252 -63.5134 -25.1252 -4273.47 5.80272 -63.5134 5.80272 -3733.67 GPRESSURE: 3627 -4191.58 -23.8939 -66.3597 -26.6004 -4304.12 5.1627 -66.5706 8.11876 -3758.09 ENERGY: 3627 3208.9208 4060.0383 5584.7531 12.7959 -111180.4468 5015.7584 0.0000 0.0000 0.0000 -93298.1804 0.0000 -93298.1804 -93298.1804 0.0000 -4055.7483 -4084.5960 369451.9076 -4055.7483 -4084.5960 LINE MINIMIZER BRACKET: DX 9.39808e-05 0.000845828 DU -0.0340661 1.65052 DUDX -133.713 237.338 3585.35 PRESSURE: 3628 -4160.12 -25.0674 -63.5443 -25.0674 -4273.57 5.848 -63.5443 5.848 -3733.42 GPRESSURE: 3628 -4191.59 -23.8754 -66.3746 -26.5847 -4304.21 5.1871 -66.6039 8.14822 -3757.88 ENERGY: 3628 3208.9270 4060.0337 5584.7522 12.7952 -111180.3610 5015.6834 0.0000 0.0000 0.0000 -93298.1696 0.0000 -93298.1696 -93298.1696 0.0000 -4055.7009 -4084.5597 369451.9076 -4055.7009 -4084.5597 LINE MINIMIZER BRACKET: DX 1.85933e-05 0.000845828 DU -0.0107399 1.65052 DUDX 163.891 237.338 3585.35 PRESSURE: 3629 -4160.1 -25.1252 -63.5134 -25.1252 -4273.47 5.80272 -63.5134 5.80272 -3733.67 GPRESSURE: 3629 -4191.58 -23.8939 -66.3597 -26.6004 -4304.12 5.1627 -66.5706 8.11877 -3758.09 ENERGY: 3629 3208.9208 4060.0383 5584.7531 12.7959 -111180.4468 5015.7584 0.0000 0.0000 0.0000 -93298.1804 0.0000 -93298.1804 -93298.1804 0.0000 -4055.7483 -4084.5960 369451.9076 -4055.7483 -4084.5960 LINE MINIMIZER REDUCING GRADIENT FROM 3729.74 TO 3.72974 PRESSURE: 3630 -4176.11 -24.8107 -63.991 -24.8107 -4287.47 3.12096 -63.991 3.12096 -3741.66 GPRESSURE: 3630 -4192.3 -22.8299 -65.8605 -25.7888 -4303 3.96204 -65.294 6.89064 -3753.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 3213.9099 4059.2415 5584.7741 12.7647 -111187.6841 5017.6124 0.0000 0.0000 0.0000 -93299.3815 0.0000 -93299.3815 -93299.3815 0.0000 -4068.4111 -4082.9204 369451.9076 -4068.4111 -4082.9204 PRESSURE: 3631 -4192.81 -24.4322 -64.5027 -24.4322 -4302.29 0.511945 -64.5027 0.511945 -3750.51 GPRESSURE: 3631 -4193 -21.6828 -65.4006 -24.9036 -4301.99 2.82506 -64.0548 5.7346 -3749.02 ENERGY: 3631 3219.4789 4058.6412 5584.8043 12.7405 -111194.9904 5019.5274 0.0000 0.0000 0.0000 -93299.7982 0.0000 -93299.7982 -93299.7982 0.0000 -4081.8703 -4081.3378 369451.9076 -4081.8703 -4081.3378 PRESSURE: 3632 -4228.55 -23.7698 -65.497 -23.7698 -4333.93 -4.81678 -65.497 -4.81678 -3770.35 GPRESSURE: 3632 -4194.55 -19.4217 -64.4612 -23.197 -4299.81 0.426266 -61.5339 3.28903 -3740.25 ENERGY: 3632 3232.3627 4058.0301 5584.8920 12.7128 -111209.5924 5023.5488 0.0000 0.0000 0.0000 -93298.0459 0.0000 -93298.0459 -93298.0459 0.0000 -4110.9433 -4078.2048 369451.9076 -4110.9433 -4078.2048 LINE MINIMIZER BRACKET: DX 0.000445746 0.000891492 DU -0.416747 1.75238 DUDX -1868.11 1.1787 3768.05 PRESSURE: 3633 -4191.13 -24.4658 -64.4683 -24.4658 -4300.78 0.759074 -64.4683 0.759074 -3749.59 GPRESSURE: 3633 -4192.95 -21.793 -65.4637 -24.9878 -4302.1 2.92514 -64.1946 5.83586 -3749.47 ENERGY: 3633 3218.8959 4058.6924 5584.8009 12.7426 -111194.2688 5019.3331 0.0000 0.0000 0.0000 -93299.8040 0.0000 -93299.8040 -93299.8040 0.0000 -4080.5012 -4081.5045 369451.9076 -4080.5012 -4081.5045 LINE MINIMIZER BRACKET: DX 0.000401172 4.45746e-05 DU -0.422536 0.00578917 DUDX -1868.11 -185.911 1.1787 PRESSURE: 3634 -4191.6 -24.4433 -64.4747 -24.4433 -4301.22 0.696471 -64.4747 0.696471 -3749.86 GPRESSURE: 3634 -4192.94 -21.7482 -65.4406 -24.9509 -4302.06 2.90539 -64.1495 5.81598 -3749.34 ENERGY: 3634 3219.0669 4058.6771 5584.8019 12.7419 -111194.4728 5019.3902 0.0000 0.0000 0.0000 -93299.7949 0.0000 -93299.7949 -93299.7949 0.0000 -4080.8948 -4081.4466 369451.9076 -4080.8948 -4081.4466 LINE MINIMIZER BRACKET: DX 0.000401172 1.31211e-05 DU -0.422536 0.00916538 DUDX -1868.11 -185.911 -130.819 PRESSURE: 3635 -4191.13 -24.4658 -64.4683 -24.4658 -4300.78 0.759075 -64.4683 0.759075 -3749.59 GPRESSURE: 3635 -4192.95 -21.793 -65.4637 -24.9878 -4302.1 2.92515 -64.1946 5.83587 -3749.47 ENERGY: 3635 3218.8959 4058.6924 5584.8009 12.7426 -111194.2688 5019.3331 0.0000 0.0000 0.0000 -93299.8040 0.0000 -93299.8040 -93299.8040 0.0000 -4080.5012 -4081.5045 369451.9076 -4080.5012 -4081.5045 LINE MINIMIZER REDUCING GRADIENT FROM 3462.96 TO 3.46296 PRESSURE: 3636 -4199.72 -23.5216 -64.7842 -23.5216 -4308.92 -0.379551 -64.7842 -0.379551 -3757.2 GPRESSURE: 3636 -4190.17 -22.0355 -65.9733 -25.1799 -4300.19 1.96142 -64.5247 4.80281 -3748.63 ENERGY: 3636 3222.8237 4056.1362 5584.7911 12.7204 -111198.2915 5020.8324 0.0000 0.0000 0.0000 -93300.9878 0.0000 -93300.9878 -93300.9878 0.0000 -4088.6115 -4079.6607 369451.9076 -4088.6115 -4079.6607 PRESSURE: 3637 -4209.06 -22.597 -65.0659 -22.597 -4317.7 -1.54414 -65.0659 -1.54414 -3765.51 GPRESSURE: 3637 -4187.52 -22.2761 -66.457 -25.3771 -4298.31 0.960922 -64.826 3.73689 -3747.92 ENERGY: 3637 3227.3897 4053.7778 5584.7873 12.7018 -111202.3904 5022.3847 0.0000 0.0000 0.0000 -93301.3491 0.0000 -93301.3491 -93301.3491 0.0000 -4097.4222 -4077.9181 369451.9076 -4097.4222 -4077.9181 PRESSURE: 3638 -4229.56 -20.7694 -65.7782 -20.7694 -4337.32 -3.75389 -65.7782 -3.75389 -3784.1 GPRESSURE: 3638 -4182.22 -22.7053 -67.6238 -25.7433 -4294.75 -0.946038 -65.6052 1.68805 -3746.75 ENERGY: 3638 3238.4408 4049.6541 5584.7973 12.6752 -111210.6752 5025.6553 0.0000 0.0000 0.0000 -93299.4524 0.0000 -93299.4524 -93299.4524 0.0000 -4116.9929 -4074.5719 369451.9076 -4116.9929 -4074.5719 LINE MINIMIZER BRACKET: DX 0.000486409 0.000972819 DU -0.361323 1.89666 DUDX -1657.96 152.389 3792.24 PRESSURE: 3639 -4208.07 -22.6885 -65.0464 -22.6885 -4316.78 -1.43234 -65.0464 -1.43234 -3764.65 GPRESSURE: 3639 -4187.76 -22.2525 -66.4173 -25.3555 -4298.48 1.05723 -64.8032 3.83885 -3747.99 ENERGY: 3639 3226.9044 4054.0047 5584.7874 12.7035 -111201.9680 5022.2271 0.0000 0.0000 0.0000 -93301.3410 0.0000 -93301.3410 -93301.3410 0.0000 -4096.5001 -4078.0786 369451.9076 -4096.5001 -4078.0786 LINE MINIMIZER BRACKET: DX 4.86409e-05 0.000972819 DU -0.00812727 1.89666 DUDX -28.822 152.389 3792.24 PRESSURE: 3640 -4208.83 -22.6246 -65.0571 -22.6246 -4317.47 -1.51355 -65.0571 -1.51355 -3765.31 GPRESSURE: 3640 -4187.59 -22.2758 -66.4434 -25.3782 -4298.35 0.987485 -64.8161 3.76555 -3747.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 3227.2734 4053.8317 5584.7873 12.7022 -111202.2921 5022.3471 0.0000 0.0000 0.0000 -93301.3505 0.0000 -93301.3505 -93301.3505 0.0000 -4097.2044 -4077.9586 369451.9076 -4097.2044 -4077.9586 LINE MINIMIZER BRACKET: DX 3.70402e-05 1.16008e-05 DU -0.00953215 0.00140488 DUDX -28.822 109.128 152.389 PRESSURE: 3641 -4208.72 -22.6354 -65.0532 -22.6354 -4317.37 -1.49545 -65.0532 -1.49545 -3765.22 GPRESSURE: 3641 -4187.62 -22.2734 -66.437 -25.3762 -4298.37 1.00417 -64.812 3.78313 -3747.96 ENERGY: 3641 3227.2182 4053.8574 5584.7873 12.7024 -111202.2496 5022.3292 0.0000 0.0000 0.0000 -93301.3551 0.0000 -93301.3551 -93301.3551 0.0000 -4097.1053 -4077.9826 369451.9076 -4097.1053 -4077.9826 LINE MINIMIZER BRACKET: DX 3.15253e-05 5.51487e-06 DU -0.0141502 0.00461802 DUDX -28.822 88.5859 109.128 PRESSURE: 3642 -4208.66 -22.6424 -65.0567 -22.6424 -4317.31 -1.49071 -65.0567 -1.49071 -3765.17 GPRESSURE: 3642 -4187.63 -22.2732 -66.4393 -25.3758 -4298.38 1.00769 -64.8152 3.78712 -3747.97 ENERGY: 3642 3227.1867 4053.8721 5584.7873 12.7025 -111202.2212 5022.3190 0.0000 0.0000 0.0000 -93301.3537 0.0000 -93301.3537 -93301.3537 0.0000 -4097.0445 -4077.9923 369451.9076 -4097.0445 -4077.9923 LINE MINIMIZER BRACKET: DX 3.15253e-06 5.51487e-06 DU -0.00142441 0.00461802 DUDX 76.8516 88.5859 109.128 PRESSURE: 3643 -4208.72 -22.6354 -65.0532 -22.6354 -4317.37 -1.49544 -65.0532 -1.49544 -3765.22 GPRESSURE: 3643 -4187.62 -22.2734 -66.437 -25.3762 -4298.37 1.00418 -64.812 3.78314 -3747.96 ENERGY: 3643 3227.2182 4053.8574 5584.7873 12.7024 -111202.2496 5022.3292 0.0000 0.0000 0.0000 -93301.3551 0.0000 -93301.3551 -93301.3551 0.0000 -4097.1053 -4077.9826 369451.9076 -4097.1053 -4077.9826 LINE MINIMIZER REDUCING GRADIENT FROM 3518.84 TO 3.51884 PRESSURE: 3644 -4203.24 -24.4362 -64.2534 -24.4362 -4313.29 -0.922694 -64.2534 -0.922694 -3767.11 GPRESSURE: 3644 -4185.12 -25.0951 -66.3827 -27.7715 -4297.38 1.11655 -65.2005 2.84786 -3752.63 ENERGY: 3644 3226.0383 4049.6104 5584.7565 12.7050 -111199.6657 5023.9743 0.0000 0.0000 0.0000 -93302.5812 0.0000 -93302.5812 -93302.5812 0.0000 -4094.5504 -4078.3764 369451.9076 -4094.5504 -4078.3764 PRESSURE: 3645 -4198.41 -26.2249 -63.4995 -26.2249 -4309.91 -0.311543 -63.4995 -0.311543 -3769.68 GPRESSURE: 3645 -4182.62 -27.8958 -66.3963 -30.1493 -4296.44 1.24809 -65.6555 1.93709 -3757.35 ENERGY: 3645 3225.4038 4045.5733 5584.7343 12.7150 -111197.0960 5025.6752 0.0000 0.0000 0.0000 -93302.9944 0.0000 -93302.9944 -93302.9944 0.0000 -4092.6653 -4078.8047 369451.9076 -4092.6653 -4078.8047 PRESSURE: 3646 -4190.86 -29.8962 -61.8523 -29.8962 -4305.11 0.821559 -61.8523 0.821559 -3776.83 GPRESSURE: 3646 -4177.78 -33.5489 -66.3398 -34.9788 -4294.61 1.40303 -66.4651 -0.0076618 -3767 ENERGY: 3646 3225.7744 4038.1301 5584.7156 12.7566 -111192.0359 5029.2520 0.0000 0.0000 0.0000 -93301.4071 0.0000 -93301.4071 -93301.4071 0.0000 -4090.9361 -4079.7986 369451.9076 -4090.9361 -4079.7986 LINE MINIMIZER BRACKET: DX 0.000461365 0.000922731 DU -0.413237 1.58728 DUDX -1776.88 -29.0374 3487.94 PRESSURE: 3647 -4197.55 -26.602 -63.3295 -26.602 -4309.31 -0.194868 -63.3295 -0.194868 -3770.26 GPRESSURE: 3647 -4182.14 -28.4729 -66.3811 -30.6447 -4296.26 1.27017 -65.729 1.7476 -3758.3 ENERGY: 3647 3225.3424 4044.7912 5584.7309 12.7179 -111196.5870 5026.0223 0.0000 0.0000 0.0000 -93302.9825 0.0000 -93302.9825 -93302.9825 0.0000 -4092.3719 -4078.8976 369451.9076 -4092.3719 -4078.8976 LINE MINIMIZER BRACKET: DX 0.000461365 9.22731e-05 DU -0.413237 0.0119111 DUDX -1776.88 -29.0374 321.121 PRESSURE: 3648 -4198.32 -26.2681 -63.4817 -26.2681 -4309.84 -0.292747 -63.4817 -0.292747 -3769.75 GPRESSURE: 3648 -4182.57 -27.9585 -66.394 -30.2046 -4296.42 1.25769 -65.6616 1.92531 -3757.46 ENERGY: 3648 3225.3967 4045.4947 5584.7339 12.7153 -111197.0491 5025.7098 0.0000 0.0000 0.0000 -93302.9987 0.0000 -93302.9987 -93302.9987 0.0000 -4092.6390 -4078.8179 369451.9076 -4092.6390 -4078.8179 LINE MINIMIZER BRACKET: DX 9.22731e-06 8.30458e-05 DU -0.00429521 0.0162063 DUDX -29.0374 5.89678 321.121 PRESSURE: 3649 -4198.33 -26.2641 -63.4832 -26.2641 -4309.85 -0.294434 -63.4832 -0.294434 -3769.74 GPRESSURE: 3649 -4182.57 -27.9526 -66.3938 -30.1994 -4296.42 1.25671 -65.6609 1.92648 -3757.45 ENERGY: 3649 3225.3974 4045.5026 5584.7340 12.7152 -111197.0524 5025.7064 0.0000 0.0000 0.0000 -93302.9969 0.0000 -93302.9969 -93302.9969 0.0000 -4092.6401 -4078.8149 369451.9076 -4092.6401 -4078.8149 LINE MINIMIZER BRACKET: DX 9.22731e-07 8.30458e-05 DU -0.00185692 0.0162063 DUDX 2.39591 5.89678 321.121 PRESSURE: 3650 -4198.32 -26.2681 -63.4817 -26.2681 -4309.84 -0.292746 -63.4817 -0.292746 -3769.75 GPRESSURE: 3650 -4182.57 -27.9585 -66.394 -30.2046 -4296.42 1.25769 -65.6616 1.92531 -3757.46 TIMING: 3650 CPU: 40.9692, 0.010847/step Wall: 40.9692, 0.010847/step, 0.00105457 hours remaining, 3827.906250 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: 3650 3225.3967 4045.4947 5584.7339 12.7153 -111197.0491 5025.7098 0.0000 0.0000 0.0000 -93302.9987 0.0000 -93302.9987 -93302.9987 0.0000 -4092.6390 -4078.8179 369451.9076 -4092.6390 -4078.8179 LINE MINIMIZER REDUCING GRADIENT FROM 3769.7 TO 3.7697 PRESSURE: 3651 -4187.92 -25.6469 -62.2381 -25.6469 -4300.52 0.0460367 -62.2381 0.0460367 -3756.7 GPRESSURE: 3651 -4179.98 -27.1458 -64.9991 -28.7894 -4293.41 1.21093 -64.1517 0.609765 -3751.69 ENERGY: 3651 3222.5302 4041.6505 5584.7179 12.6909 -111193.1113 5027.2516 0.0000 0.0000 0.0000 -93304.2703 0.0000 -93304.2703 -93304.2703 0.0000 -4081.7142 -4075.0283 369451.9076 -4081.7142 -4075.0283 PRESSURE: 3652 -4178.14 -24.9229 -60.91 -24.9229 -4291.94 0.386963 -60.91 0.386963 -3744.37 GPRESSURE: 3652 -4177.33 -26.2145 -63.547 -27.2607 -4290.45 1.16034 -62.5785 -0.712124 -3746.01 ENERGY: 3652 3220.2668 4038.0061 5584.7104 12.6746 -111189.1821 5028.8522 0.0000 0.0000 0.0000 -93304.6720 0.0000 -93304.6720 -93304.6720 0.0000 -4071.4809 -4071.2637 369451.9076 -4071.4809 -4071.2637 PRESSURE: 3653 -4160.71 -23.5829 -58.3877 -23.5829 -4276.82 1.03531 -58.3877 1.03531 -3721.74 GPRESSURE: 3653 -4172.1 -24.4055 -60.8623 -24.2799 -4284.57 1.00104 -59.6124 -3.40848 -3734.77 ENERGY: 3653 3217.5525 4031.3172 5584.7208 12.6668 -111181.3562 5032.2385 0.0000 0.0000 0.0000 -93302.8605 0.0000 -93302.8605 -93302.8605 0.0000 -4053.0888 -4063.8145 369451.9076 -4053.0888 -4063.8145 LINE MINIMIZER BRACKET: DX 0.000449271 0.000898541 DU -0.401744 1.81153 DUDX -1869.63 35.9711 3871.3 PRESSURE: 3654 -4179.06 -25.0031 -61.0435 -25.0031 -4292.77 0.33932 -61.0435 0.33932 -3745.55 GPRESSURE: 3654 -4177.57 -26.3168 -63.6922 -27.4213 -4290.75 1.15204 -62.7352 -0.594589 -3746.56 ENERGY: 3654 3220.4660 4038.3615 5584.7108 12.6759 -111189.5625 5028.6895 0.0000 0.0000 0.0000 -93304.6590 0.0000 -93304.6590 -93304.6590 0.0000 -4072.4605 -4071.6270 369451.9076 -4072.4605 -4071.6270 LINE MINIMIZER BRACKET: DX 4.49271e-05 0.000898541 DU -0.0130389 1.81153 DUDX -154.814 35.9711 3871.3 PRESSURE: 3655 -4178.23 -24.9304 -60.9213 -24.9304 -4292.02 0.381048 -60.9213 0.381048 -3744.48 GPRESSURE: 3655 -4177.35 -26.2242 -63.5596 -27.2762 -4290.49 1.1581 -62.592 -0.701295 -3746.06 ENERGY: 3655 3220.2864 4038.0415 5584.7104 12.6748 -111189.2200 5028.8359 0.0000 0.0000 0.0000 -93304.6710 0.0000 -93304.6710 -93304.6710 0.0000 -4071.5784 -4071.3000 369451.9076 -4071.5784 -4071.3000 LINE MINIMIZER BRACKET: DX 4.49271e-06 0.000898541 DU -0.00101289 1.81153 DUDX 16.8823 35.9711 3871.3 PRESSURE: 3656 -4178.14 -24.9229 -60.91 -24.9229 -4291.94 0.386962 -60.91 0.386962 -3744.37 GPRESSURE: 3656 -4177.33 -26.2145 -63.547 -27.2607 -4290.45 1.16033 -62.5785 -0.712134 -3746.01 ENERGY: 3656 3220.2668 4038.0061 5584.7104 12.6746 -111189.1821 5028.8522 0.0000 0.0000 0.0000 -93304.6720 0.0000 -93304.6720 -93304.6720 0.0000 -4071.4809 -4071.2637 369451.9076 -4071.4809 -4071.2637 LINE MINIMIZER REDUCING GRADIENT FROM 3619.77 TO 3.61977 PRESSURE: 3657 -4178.21 -23.4938 -61.5492 -23.4938 -4291.49 0.181858 -61.5492 0.181858 -3741.46 GPRESSURE: 3657 -4174.61 -24.8982 -63.3316 -24.9181 -4286.43 0.581416 -61.3865 -1.72554 -3740.29 ENERGY: 3657 3221.2835 4037.4213 5584.7097 12.6571 -111192.3210 5030.3897 0.0000 0.0000 0.0000 -93305.8597 0.0000 -93305.8597 -93305.8597 0.0000 -4070.3866 -4067.1120 369451.9076 -4070.3866 -4067.1120 PRESSURE: 3658 -4179.01 -22.1194 -62.1023 -22.1194 -4291.75 -0.0267595 -62.1023 -0.0267595 -3739.31 GPRESSURE: 3658 -4171.96 -23.6277 -63.0535 -22.6198 -4282.49 -0.00825655 -60.1246 -2.76002 -3734.7 ENERGY: 3658 3222.8799 4037.0239 5584.7166 12.6463 -111195.5276 5031.9816 0.0000 0.0000 0.0000 -93306.2793 0.0000 -93306.2793 -93306.2793 0.0000 -4070.0202 -4063.0493 369451.9076 -4070.0202 -4063.0493 PRESSURE: 3659 -4182.56 -19.4636 -63.1761 -19.4636 -4294.42 -0.355847 -63.1761 -0.355847 -3737.02 GPRESSURE: 3659 -4166.66 -21.1355 -62.5454 -18.1006 -4274.8 -1.13024 -57.6225 -4.77174 -3723.67 ENERGY: 3659 3227.8164 4036.7914 5584.7533 12.6453 -111202.0153 5035.3363 0.0000 0.0000 0.0000 -93304.6727 0.0000 -93304.6727 -93304.6727 0.0000 -4071.3327 -4055.0430 369451.9076 -4071.3327 -4055.0430 LINE MINIMIZER BRACKET: DX 0.000454142 0.000908284 DU -0.419531 1.60656 DUDX -1835.84 -45.517 3558.56 PRESSURE: 3660 -4179.27 -21.85 -62.2493 -21.85 -4291.9 -0.0929038 -62.2493 -0.0929038 -3738.98 GPRESSURE: 3660 -4171.46 -23.3775 -63.0379 -22.1649 -4281.72 -0.151589 -59.9116 -2.99314 -3733.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 3223.2688 4036.9669 5584.7189 12.6450 -111196.1924 5032.3067 0.0000 0.0000 0.0000 -93306.2861 0.0000 -93306.2861 -93306.2861 0.0000 -4070.0504 -4062.2623 369451.9076 -4070.0504 -4062.2623 LINE MINIMIZER BRACKET: DX 9.08284e-05 0.000817456 DU -0.00684712 1.61341 DUDX -45.517 313.211 3558.56 PRESSURE: 3661 -4179.18 -21.9487 -62.1976 -21.9487 -4291.84 -0.0706027 -62.1976 -0.0706027 -3739.09 GPRESSURE: 3661 -4171.68 -23.4685 -63.0517 -22.3376 -4282.03 -0.0979388 -60.0044 -2.90276 -3734.03 ENERGY: 3661 3223.1093 4036.9890 5584.7179 12.6455 -111195.9255 5032.1754 0.0000 0.0000 0.0000 -93306.2884 0.0000 -93306.2884 -93306.2884 0.0000 -4070.0362 -4062.5803 369451.9076 -4070.0362 -4062.5803 LINE MINIMIZER BRACKET: DX 5.42243e-05 3.66041e-05 DU -0.00918932 0.00234221 DUDX -45.517 168.562 313.211 PRESSURE: 3662 -4179.13 -21.9909 -62.1814 -21.9909 -4291.82 -0.0595966 -62.1814 -0.0595966 -3739.14 GPRESSURE: 3662 -4171.74 -23.5081 -63.0594 -22.4077 -4282.15 -0.0752423 -60.0422 -2.86697 -3734.19 ENERGY: 3662 3223.0513 4036.9975 5584.7176 12.6457 -111195.8244 5032.1270 0.0000 0.0000 0.0000 -93306.2854 0.0000 -93306.2854 -93306.2854 0.0000 -4070.0293 -4062.6952 369451.9076 -4070.0293 -4062.6952 LINE MINIMIZER BRACKET: DX 1.35197e-05 3.66041e-05 DU -0.00308687 0.00234221 DUDX 115.116 168.562 313.211 PRESSURE: 3663 -4179.18 -21.9487 -62.1976 -21.9487 -4291.84 -0.0706068 -62.1976 -0.0706068 -3739.09 GPRESSURE: 3663 -4171.68 -23.4685 -63.0517 -22.3376 -4282.03 -0.0979524 -60.0044 -2.90276 -3734.03 ENERGY: 3663 3223.1093 4036.9890 5584.7179 12.6455 -111195.9256 5032.1754 0.0000 0.0000 0.0000 -93306.2885 0.0000 -93306.2885 -93306.2885 0.0000 -4070.0362 -4062.5803 369451.9076 -4070.0362 -4062.5803 LINE MINIMIZER REDUCING GRADIENT FROM 3537.52 TO 3.53752 PRESSURE: 3664 -4188.16 -23.8622 -62.5254 -23.8622 -4301.14 -1.32685 -62.5254 -1.32685 -3752.26 GPRESSURE: 3664 -4172.69 -26.1379 -62.6681 -23.9646 -4282.88 -0.721622 -59.2468 -3.67476 -3738.31 ENERGY: 3664 3226.3860 4039.4032 5584.6958 12.6851 -111204.6877 5034.0665 0.0000 0.0000 0.0000 -93307.4511 0.0000 -93307.4511 -93307.4511 0.0000 -4080.5192 -4064.6226 369451.9076 -4080.5192 -4064.6226 PRESSURE: 3665 -4197.77 -25.8183 -62.8099 -25.8183 -4311.16 -2.49908 -62.8099 -2.49908 -3766.02 GPRESSURE: 3665 -4173.66 -28.84 -62.2585 -25.6224 -4283.79 -1.27353 -58.4533 -4.37891 -3742.54 ENERGY: 3665 3230.2827 4042.0112 5584.6812 12.7302 -111213.4268 5036.0126 0.0000 0.0000 0.0000 -93307.7088 0.0000 -93307.7088 -93307.7088 0.0000 -4091.6469 -4066.6629 369451.9076 -4091.6469 -4066.6629 PRESSURE: 3666 -4219.07 -29.6718 -63.4289 -29.6718 -4333.15 -4.86742 -63.4289 -4.86742 -3795.82 GPRESSURE: 3666 -4175.7 -34.1565 -61.5508 -28.879 -4285.66 -2.44868 -56.9524 -5.85339 -3751.42 ENERGY: 3666 3239.9409 4047.8082 5584.6745 12.8371 -111231.0086 5040.0776 0.0000 0.0000 0.0000 -93305.6703 0.0000 -93305.6703 -93305.6703 0.0000 -4116.0128 -4070.9276 369451.9076 -4116.0128 -4070.9276 LINE MINIMIZER BRACKET: DX 0.000448196 0.000896392 DU -0.257751 2.03849 DUDX -1631.13 282.181 4135.06 PRESSURE: 3667 -4196.13 -25.484 -62.7654 -25.484 -4309.48 -2.30457 -62.7654 -2.30457 -3763.67 GPRESSURE: 3667 -4173.49 -28.384 -62.3266 -25.3397 -4283.66 -1.17867 -58.586 -4.26139 -3741.8 ENERGY: 3667 3229.5987 4041.5686 5584.6831 12.7224 -111211.9807 5035.6885 0.0000 0.0000 0.0000 -93307.7193 0.0000 -93307.7193 -93307.7193 0.0000 -4089.7614 -4066.3167 369451.9076 -4089.7614 -4066.3167 LINE MINIMIZER BRACKET: DX 0.000374431 7.3765e-05 DU -0.268263 0.0105122 DUDX -1631.13 -33.2427 282.181 PRESSURE: 3668 -4196.3 -25.5166 -62.7678 -25.5166 -4309.65 -2.33165 -62.7678 -2.33165 -3763.91 GPRESSURE: 3668 -4173.51 -28.4281 -62.3175 -25.367 -4283.67 -1.19583 -58.5709 -4.28067 -3741.88 ENERGY: 3668 3229.6664 4041.6126 5584.6829 12.7232 -111212.1288 5035.7208 0.0000 0.0000 0.0000 -93307.7229 0.0000 -93307.7229 -93307.7229 0.0000 -4089.9528 -4066.3552 369451.9076 -4089.9528 -4066.3552 LINE MINIMIZER BRACKET: DX 7.3765e-06 6.63885e-05 DU -0.00356818 0.0140804 DUDX -33.2427 -1.71283 282.181 LINE MINIMIZER REDUCING GRADIENT FROM 3860.04 TO 3.86004 PRESSURE: 3669 -4195.15 -25.7541 -61.57 -25.7541 -4309.03 -3.68818 -61.57 -3.68818 -3762.97 GPRESSURE: 3669 -4174.34 -29.1141 -61.0131 -25.7519 -4283.74 -1.79816 -57.8519 -4.99223 -3741.67 ENERGY: 3669 3229.9134 4044.5787 5584.6521 12.7566 -111218.3843 5037.4655 0.0000 0.0000 0.0000 -93309.0180 0.0000 -93309.0180 -93309.0180 0.0000 -4089.0481 -4066.5810 369451.9076 -4089.0481 -4066.5810 PRESSURE: 3670 -4194.73 -25.9774 -60.4383 -25.9774 -4309.09 -5.04755 -60.4383 -5.04755 -3762.74 GPRESSURE: 3670 -4175.2 -29.7699 -59.7902 -26.1169 -4283.82 -2.41905 -57.2105 -5.7247 -3741.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 3230.6771 4047.7244 5584.6280 12.7959 -111224.6639 5039.2665 0.0000 0.0000 0.0000 -93309.5720 0.0000 -93309.5720 -93309.5720 0.0000 -4088.8523 -4066.8394 369451.9076 -4088.8523 -4066.8394 PRESSURE: 3671 -4196.24 -26.5257 -58.1039 -26.5257 -4311.23 -7.76321 -58.1039 -7.76321 -3764.18 GPRESSURE: 3671 -4177.15 -31.1344 -57.3384 -26.9101 -4283.99 -3.71619 -55.892 -7.22486 -3741.06 ENERGY: 3671 3233.7578 4054.5546 5584.5995 12.8915 -111237.2632 5043.0456 0.0000 0.0000 0.0000 -93308.4142 0.0000 -93308.4142 -93308.4142 0.0000 -4090.5481 -4067.3973 369451.9076 -4090.5481 -4067.3973 LINE MINIMIZER BRACKET: DX 0.00043698 0.000873959 DU -0.55395 1.15777 DUDX -2172.78 -479.548 2928.01 PRESSURE: 3672 -4194.77 -26.0769 -60.1327 -26.0769 -4309.23 -5.43546 -60.1327 -5.43546 -3762.76 GPRESSURE: 3672 -4175.46 -29.9833 -59.462 -26.2489 -4283.85 -2.61575 -57.0364 -5.94947 -3741.43 ENERGY: 3672 3230.9671 4048.5907 5584.6227 12.8072 -111226.3366 5039.7550 0.0000 0.0000 0.0000 -93309.5940 0.0000 -93309.5940 -93309.5940 0.0000 -4088.9190 -4066.9106 369451.9076 -4088.9190 -4066.9106 LINE MINIMIZER BRACKET: DX 0.000116142 0.000757818 DU -0.0220004 1.17977 DUDX -479.548 -28.6428 2928.01 PRESSURE: 3673 -4194.82 -26.1146 -59.9239 -26.1146 -4309.35 -5.67281 -59.9239 -5.67281 -3762.8 GPRESSURE: 3673 -4175.62 -30.0927 -59.2415 -26.3071 -4283.87 -2.72842 -56.9135 -6.07996 -3741.38 ENERGY: 3673 3231.1760 4049.1628 5584.6195 12.8149 -111227.4308 5040.0759 0.0000 0.0000 0.0000 -93309.5817 0.0000 -93309.5817 -93309.5817 0.0000 -4088.9913 -4066.9598 369451.9076 -4088.9913 -4066.9598 LINE MINIMIZER BRACKET: DX 0.000116142 7.57818e-05 DU -0.0220004 0.0122443 DUDX -479.548 -28.6428 265.645 PRESSURE: 3674 -4194.78 -26.0815 -60.1072 -26.0815 -4309.24 -5.47014 -60.1072 -5.47014 -3762.75 GPRESSURE: 3674 -4175.48 -29.9949 -59.4353 -26.2557 -4283.85 -2.63811 -57.0194 -5.97348 -3741.41 ENERGY: 3674 3230.9873 4048.6477 5584.6223 12.8080 -111226.4448 5039.7870 0.0000 0.0000 0.0000 -93309.5925 0.0000 -93309.5925 -93309.5925 0.0000 -4088.9241 -4066.9142 369451.9076 -4088.9241 -4066.9142 LINE MINIMIZER BRACKET: DX 0.000116142 7.57818e-06 DU -0.0220004 0.00141035 DUDX -479.548 -28.6428 0.837225 LINE MINIMIZER REDUCING GRADIENT FROM 3887.94 TO 3.88794 PRESSURE: 3675 -4176.75 -25.7977 -60.3331 -25.7977 -4291.57 -4.64278 -60.3331 -4.64278 -3744.39 GPRESSURE: 3675 -4172.24 -29.0608 -60.0447 -25.4301 -4280.3 -3.10192 -58.1606 -6.19595 -3735.87 ENERGY: 3675 3225.7939 4050.9630 5584.6379 12.8004 -111226.0254 5041.0431 0.0000 0.0000 0.0000 -93310.7872 0.0000 -93310.7872 -93310.7872 0.0000 -4070.9038 -4062.8073 369451.9076 -4070.9038 -4062.8073 PRESSURE: 3676 -4159.42 -25.553 -60.5493 -25.553 -4274.69 -3.86124 -60.5493 -3.86124 -3726.91 GPRESSURE: 3676 -4169 -28.1571 -60.6738 -24.6464 -4276.87 -3.63045 -59.308 -6.47347 -3730.54 ENERGY: 3676 3221.1970 4053.4804 5584.6608 12.8004 -111225.6923 5042.3583 0.0000 0.0000 0.0000 -93311.1953 0.0000 -93311.1953 -93311.1953 0.0000 -4053.6751 -4058.8036 369451.9076 -4053.6751 -4058.8036 PRESSURE: 3677 -4127.2 -25.0345 -60.9079 -25.0345 -4243.04 -2.19161 -60.9079 -2.19161 -3694.16 GPRESSURE: 3677 -4162.81 -26.2857 -61.9287 -23.0256 -4270.11 -4.60055 -61.5752 -6.9526 -3720.05 ENERGY: 3677 3213.7943 4059.1210 5584.7289 12.8234 -111225.1707 5045.1747 0.0000 0.0000 0.0000 -93309.5284 0.0000 -93309.5284 -93309.5284 0.0000 -4021.4661 -4050.9864 369451.9076 -4021.4661 -4050.9864 LINE MINIMIZER BRACKET: DX 0.000433022 0.000866045 DU -0.408177 1.66691 DUDX -1935 22.9721 3959.46 PRESSURE: 3678 -4161.13 -25.586 -60.5201 -25.586 -4276.31 -3.95138 -60.5201 -3.95138 -3728.62 GPRESSURE: 3678 -4169.34 -28.2566 -60.6031 -24.734 -4277.17 -3.58798 -59.1837 -6.45645 -3731.07 ENERGY: 3678 3221.6299 4053.2196 5584.6582 12.8001 -111225.7159 5042.2241 0.0000 0.0000 0.0000 -93311.1841 0.0000 -93311.1841 -93311.1841 0.0000 -4055.3562 -4059.1928 369451.9076 -4055.3562 -4059.1928 LINE MINIMIZER BRACKET: DX 4.33022e-05 0.000866045 DU -0.0112122 1.66691 DUDX -173.094 22.9721 3959.46 PRESSURE: 3679 -4159.59 -25.5573 -60.5445 -25.5573 -4274.85 -3.86733 -60.5445 -3.86733 -3727.09 GPRESSURE: 3679 -4169.03 -28.1681 -60.6647 -24.6564 -4276.9 -3.62337 -59.2938 -6.46913 -3730.59 ENERGY: 3679 3221.2400 4053.4542 5584.6605 12.8004 -111225.6943 5042.3449 0.0000 0.0000 0.0000 -93311.1942 0.0000 -93311.1942 -93311.1942 0.0000 -4053.8424 -4058.8418 369451.9076 -4053.8424 -4058.8418 LINE MINIMIZER BRACKET: DX 4.33022e-06 0.000866045 DU -0.00110348 1.66691 DUDX 3.325 22.9721 3959.46 PRESSURE: 3680 -4159.42 -25.553 -60.5493 -25.553 -4274.69 -3.86124 -60.5493 -3.86124 -3726.91 GPRESSURE: 3680 -4169 -28.1571 -60.6738 -24.6464 -4276.87 -3.63044 -59.308 -6.47348 -3730.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 3221.1970 4053.4804 5584.6608 12.8004 -111225.6923 5042.3583 0.0000 0.0000 0.0000 -93311.1953 0.0000 -93311.1953 -93311.1953 0.0000 -4053.6751 -4058.8036 369451.9076 -4053.6751 -4058.8036 LINE MINIMIZER REDUCING GRADIENT FROM 3879.39 TO 3.87939 PRESSURE: 3681 -4145.65 -27.8602 -61.1486 -27.8602 -4262.55 -2.79265 -61.1486 -2.79265 -3720.09 GPRESSURE: 3681 -4165.83 -29.4061 -61.5827 -25.7769 -4276.21 -3.71812 -60.3549 -6.18672 -3733 ENERGY: 3681 3216.0651 4055.8459 5584.6871 12.7899 -111225.4617 5043.6634 0.0000 0.0000 0.0000 -93312.4102 0.0000 -93312.4102 -93312.4102 0.0000 -4042.7620 -4058.3475 369451.9076 -4042.7620 -4058.3475 PRESSURE: 3682 -4132.6 -30.147 -61.7561 -30.147 -4251.22 -1.65343 -61.7561 -1.65343 -3714.05 GPRESSURE: 3682 -4162.64 -30.6138 -62.5169 -26.8764 -4275.69 -3.74127 -61.4159 -5.83661 -3735.57 ENERGY: 3682 3211.5885 4058.4251 5584.7206 12.7859 -111225.2862 5045.0296 0.0000 0.0000 0.0000 -93312.7364 0.0000 -93312.7364 -93312.7364 0.0000 -4032.6214 -4057.9670 369451.9076 -4032.6214 -4057.9670 PRESSURE: 3683 -4108.62 -34.8361 -62.8953 -34.8361 -4230.6 0.591037 -62.8953 0.591037 -3704.25 GPRESSURE: 3683 -4156.21 -33.0961 -64.3583 -29.1573 -4274.65 -3.85505 -63.4724 -5.18437 -3740.95 ENERGY: 3683 3204.6017 4064.2245 5584.8089 12.7977 -111224.9431 5047.9549 0.0000 0.0000 0.0000 -93310.5554 0.0000 -93310.5554 -93310.5554 0.0000 -4014.4875 -4057.2695 369451.9076 -4014.4875 -4057.2695 LINE MINIMIZER BRACKET: DX 0.000429942 0.000859885 DU -0.326209 2.18103 DUDX -1748.38 388.083 4682.99 PRESSURE: 3684 -4134.72 -29.7754 -61.6589 -29.7754 -4253.07 -1.84005 -61.6589 -1.84005 -3715.01 GPRESSURE: 3684 -4163.14 -30.4268 -62.3611 -26.705 -4275.76 -3.73114 -61.2407 -5.88967 -3735.13 ENERGY: 3684 3212.2999 4057.9737 5584.7145 12.7861 -111225.2946 5044.7940 0.0000 0.0000 0.0000 -93312.7264 0.0000 -93312.7264 -93312.7264 0.0000 -4034.2648 -4058.0080 369451.9076 -4034.2648 -4058.0080 LINE MINIMIZER BRACKET: DX 7.27467e-05 0.000859885 DU -0.0100548 2.18103 DUDX 26.0992 388.083 4682.99 PRESSURE: 3685 -4132.6 -30.147 -61.7561 -30.147 -4251.22 -1.65343 -61.7561 -1.65343 -3714.05 GPRESSURE: 3685 -4162.64 -30.6138 -62.5169 -26.8764 -4275.69 -3.74127 -61.4159 -5.83661 -3735.57 ENERGY: 3685 3211.5885 4058.4251 5584.7206 12.7859 -111225.2861 5045.0296 0.0000 0.0000 0.0000 -93312.7364 0.0000 -93312.7364 -93312.7364 0.0000 -4032.6214 -4057.9670 369451.9076 -4032.6214 -4057.9670 LINE MINIMIZER REDUCING GRADIENT FROM 3154.01 TO 3.15401 PRESSURE: 3686 -4138.68 -29.1717 -60.3229 -29.1717 -4256.77 -3.10193 -60.3229 -3.10193 -3720.05 GPRESSURE: 3686 -4162.24 -29.4844 -61.1641 -25.8873 -4275.99 -3.76544 -60.0653 -5.71914 -3738.44 ENERGY: 3686 3213.1209 4060.2061 5584.6872 12.7526 -111231.0260 5046.4441 0.0000 0.0000 0.0000 -93313.8151 0.0000 -93313.8151 -93313.8151 0.0000 -4038.5035 -4058.8895 369451.9076 -4038.5035 -4058.8895 PRESSURE: 3687 -4145.41 -28.2194 -58.9152 -28.2194 -4262.92 -4.57481 -58.9152 -4.57481 -3726.75 GPRESSURE: 3687 -4161.84 -28.3612 -59.8388 -24.9017 -4276.28 -3.82759 -58.7356 -5.63556 -3741.37 ENERGY: 3687 3215.1388 4062.1336 5584.6603 12.7257 -111236.7857 5047.9143 0.0000 0.0000 0.0000 -93314.2129 0.0000 -93314.2129 -93314.2129 0.0000 -4045.0269 -4059.8301 369451.9076 -4045.0269 -4059.8301 PRESSURE: 3688 -4160.87 -26.3229 -56.1006 -26.3229 -4277.15 -7.45753 -56.1006 -7.45753 -3742.06 GPRESSURE: 3688 -4161.13 -26.0749 -57.2164 -22.9073 -4277.03 -3.91602 -56.0777 -5.44285 -3747.31 ENERGY: 3688 3220.6335 4066.4283 5584.6259 12.6913 -111248.3988 5051.0308 0.0000 0.0000 0.0000 -93312.9889 0.0000 -93312.9889 -93312.9889 0.0000 -4060.0270 -4061.8203 369451.9076 -4060.0270 -4061.8203 LINE MINIMIZER BRACKET: DX 0.000451585 0.00090317 DU -0.397809 1.22408 DUDX -1658.08 -156.63 2869.74 PRESSURE: 3689 -4146.86 -28.0311 -58.6386 -28.0311 -4264.23 -4.85441 -58.6386 -4.85441 -3728.17 GPRESSURE: 3689 -4161.78 -28.1399 -59.5811 -24.7069 -4276.36 -3.82556 -58.4761 -5.6057 -3741.95 ENERGY: 3689 3215.6007 4062.5367 5584.6557 12.7211 -111237.9484 5048.2152 0.0000 0.0000 0.0000 -93314.2190 0.0000 -93314.2190 -93314.2190 0.0000 -4046.4172 -4060.0306 369451.9076 -4046.4172 -4060.0306 LINE MINIMIZER BRACKET: DX 9.0317e-05 0.000812853 DU -0.00604302 1.23012 DUDX -156.63 144.61 2869.74 PRESSURE: 3690 -4146.35 -28.0961 -58.7251 -28.0961 -4263.77 -4.75556 -58.7251 -4.75556 -3727.69 GPRESSURE: 3690 -4161.8 -28.217 -59.6612 -24.7744 -4276.32 -3.82255 -58.5557 -5.61271 -3741.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 3215.4406 4062.3983 5584.6572 12.7227 -111237.5490 5048.1121 0.0000 0.0000 0.0000 -93314.2182 0.0000 -93314.2182 -93314.2182 0.0000 -4045.9371 -4059.9602 369451.9076 -4045.9371 -4059.9602 LINE MINIMIZER BRACKET: DX 3.08737e-05 0.000812853 DU -0.00081533 1.23012 DUDX 41.587 144.61 2869.74 PRESSURE: 3691 -4146.86 -28.0311 -58.6386 -28.0311 -4264.23 -4.85441 -58.6386 -4.85441 -3728.17 GPRESSURE: 3691 -4161.78 -28.1399 -59.581 -24.7069 -4276.36 -3.82557 -58.4761 -5.6057 -3741.95 ENERGY: 3691 3215.6007 4062.5367 5584.6557 12.7211 -111237.9484 5048.2152 0.0000 0.0000 0.0000 -93314.2190 0.0000 -93314.2190 -93314.2190 0.0000 -4046.4172 -4060.0306 369451.9076 -4046.4172 -4060.0306 LINE MINIMIZER REDUCING GRADIENT FROM 3692.32 TO 3.69232 PRESSURE: 3692 -4158.46 -26.7057 -57.8464 -26.7057 -4274.24 -6.65737 -57.8464 -6.65737 -3733.55 GPRESSURE: 3692 -4162.64 -26.9286 -58.6318 -24.0286 -4276.06 -4.57376 -57.5842 -6.42636 -3740.24 ENERGY: 3692 3219.8621 4062.6032 5584.6088 12.6782 -111244.7400 5049.5815 0.0000 0.0000 0.0000 -93315.4062 0.0000 -93315.4062 -93315.4062 0.0000 -4055.4172 -4059.6463 369451.9076 -4055.4172 -4059.6463 PRESSURE: 3693 -4170.87 -25.3723 -57.0726 -25.3723 -4284.84 -8.38294 -57.0726 -8.38294 -3739.63 GPRESSURE: 3693 -4163.61 -25.6902 -57.7108 -23.3293 -4275.71 -5.25362 -56.7145 -7.17986 -3738.55 ENERGY: 3693 3224.6877 4062.8492 5584.5692 12.6411 -111251.5485 5051.0101 0.0000 0.0000 0.0000 -93315.7912 0.0000 -93315.7912 -93315.7912 0.0000 -4065.1118 -4059.2900 369451.9076 -4065.1118 -4059.2900 PRESSURE: 3694 -4197.86 -22.9413 -55.5201 -22.9413 -4308.27 -11.7112 -55.5201 -11.7112 -3754 GPRESSURE: 3694 -4165.62 -23.3968 -55.8769 -22.1233 -4275.31 -6.51684 -54.9557 -8.58977 -3735.43 ENERGY: 3694 3236.0368 4063.8797 5584.5116 12.5843 -111265.3451 5054.0667 0.0000 0.0000 0.0000 -93314.2660 0.0000 -93314.2660 -93314.2660 0.0000 -4086.7097 -4058.7852 369451.9076 -4086.7097 -4058.7852 LINE MINIMIZER BRACKET: DX 0.000428012 0.000856025 DU -0.384949 1.52519 DUDX -1845.77 10.181 3755.95 PRESSURE: 3695 -4169.63 -25.4964 -57.1565 -25.4964 -4283.77 -8.21159 -57.1565 -8.21159 -3739 GPRESSURE: 3695 -4163.54 -25.805 -57.8088 -23.3904 -4275.77 -5.18644 -56.8093 -7.10485 -3738.73 ENERGY: 3695 3224.1797 4062.8166 5584.5728 12.6445 -111250.8872 5050.8644 0.0000 0.0000 0.0000 -93315.8092 0.0000 -93315.8092 -93315.8092 0.0000 -4064.1324 -4059.3457 369451.9076 -4064.1324 -4059.3457 LINE MINIMIZER BRACKET: DX 0.000385211 4.28012e-05 DU -0.402989 0.0180401 DUDX -1845.77 -175.746 10.181 PRESSURE: 3696 -4169.83 -25.4773 -57.1391 -25.4773 -4283.93 -8.23095 -57.1391 -8.23095 -3739.09 GPRESSURE: 3696 -4163.57 -25.7874 -57.7898 -23.3804 -4275.76 -5.19048 -56.7905 -7.11049 -3738.71 ENERGY: 3696 3224.2541 4062.8213 5584.5723 12.6440 -111250.9930 5050.8858 0.0000 0.0000 0.0000 -93315.8156 0.0000 -93315.8156 -93315.8156 0.0000 -4064.2849 -4059.3465 369451.9076 -4064.2849 -4059.3465 LINE MINIMIZER BRACKET: DX 6.29753e-06 3.65037e-05 DU -0.00634012 0.0243802 DUDX -175.746 -148.436 10.181 PRESSURE: 3697 -4169.94 -25.4679 -57.1319 -25.4679 -4284.02 -8.24344 -57.1319 -8.24344 -3739.15 GPRESSURE: 3697 -4163.57 -25.7787 -57.7811 -23.3761 -4275.76 -5.19426 -56.7827 -7.11458 -3738.7 ENERGY: 3697 3224.2973 4062.8240 5584.5720 12.6437 -111251.0511 5050.8982 0.0000 0.0000 0.0000 -93315.8160 0.0000 -93315.8160 -93315.8160 0.0000 -4064.3701 -4059.3436 369451.9076 -4064.3701 -4059.3436 LINE MINIMIZER BRACKET: DX 3.65037e-06 3.28533e-05 DU -0.00044208 0.0248223 DUDX -148.436 -132.619 10.181 PRESSURE: 3698 -4170.03 -25.4545 -57.1252 -25.4545 -4284.1 -8.25943 -57.1252 -8.25943 -3739.2 GPRESSURE: 3698 -4163.58 -25.7658 -57.7735 -23.3681 -4275.75 -5.20217 -56.7745 -7.12283 -3738.69 ENERGY: 3698 3224.3362 4062.8265 5584.5717 12.6435 -111251.0998 5050.9094 0.0000 0.0000 0.0000 -93315.8126 0.0000 -93315.8126 -93315.8126 0.0000 -4064.4429 -4059.3372 369451.9076 -4064.4429 -4059.3372 LINE MINIMIZER BRACKET: DX 3.65037e-06 3.28533e-06 DU -0.00044208 0.00337559 DUDX -148.436 -132.619 -118.391 PRESSURE: 3699 -4169.94 -25.4679 -57.1319 -25.4679 -4284.02 -8.24343 -57.1319 -8.24343 -3739.15 GPRESSURE: 3699 -4163.57 -25.7787 -57.7811 -23.3761 -4275.76 -5.19425 -56.7827 -7.11457 -3738.7 ENERGY: 3699 3224.2973 4062.8240 5584.5720 12.6437 -111251.0511 5050.8982 0.0000 0.0000 0.0000 -93315.8160 0.0000 -93315.8160 -93315.8160 0.0000 -4064.3701 -4059.3436 369451.9076 -4064.3701 -4059.3436 LINE MINIMIZER REDUCING GRADIENT FROM 4056.7 TO 4.0567 PRESSURE: 3700 -4170.14 -26.8694 -57.8886 -26.8694 -4284.77 -7.67725 -57.8886 -7.67725 -3743.33 GPRESSURE: 3700 -4162.62 -26.9595 -58.1314 -24.9215 -4274.98 -5.54671 -57.4355 -7.64281 -3739.64 TIMING: 3700 CPU: 41.5153, 0.0109206/step Wall: 41.5153, 0.0109206/step, 0.000910048 hours remaining, 3827.906250 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: 3700 3225.0333 4060.5657 5584.5577 12.6397 -111252.0362 5052.1051 0.0000 0.0000 0.0000 -93317.1348 0.0000 -93317.1348 -93317.1348 0.0000 -4066.0794 -4059.0802 369451.9076 -4066.0794 -4059.0802 PRESSURE: 3701 -4171.2 -28.2815 -58.5441 -28.2815 -4286.28 -7.04579 -58.5441 -7.04579 -3748.14 GPRESSURE: 3701 -4161.81 -28.1373 -58.3854 -26.4665 -4274.29 -5.831 -57.9835 -8.1089 -3740.54 ENERGY: 3701 3226.3127 4058.5118 5584.5501 12.6405 -111253.0839 5053.3798 0.0000 0.0000 0.0000 -93317.6891 0.0000 -93317.6891 -93317.6891 0.0000 -4068.5392 -4058.8792 369451.9076 -4068.5392 -4058.8792 PRESSURE: 3702 -4175.33 -31.2463 -59.976 -31.2463 -4291.27 -5.88166 -59.976 -5.88166 -3759.91 GPRESSURE: 3702 -4160.03 -30.5809 -59.0274 -29.6551 -4272.85 -6.49341 -59.1998 -9.12891 -3742.51 ENERGY: 3702 3230.5063 4055.0166 5584.5551 12.6566 -111255.1801 5056.1468 0.0000 0.0000 0.0000 -93316.2986 0.0000 -93316.2986 -93316.2986 0.0000 -4075.5050 -4058.4625 369451.9076 -4075.5050 -4058.4625 LINE MINIMIZER BRACKET: DX 0.00042218 0.000844361 DU -0.554276 1.39048 DUDX -2162.79 -259.289 3583.62 PRESSURE: 3703 -4171.51 -28.6005 -58.6681 -28.6005 -4286.66 -6.92762 -58.6681 -6.92762 -3749.21 GPRESSURE: 3703 -4161.66 -28.4091 -58.4321 -26.8108 -4274.15 -5.89581 -58.0873 -8.21031 -3740.75 ENERGY: 3703 3226.6338 4058.1255 5584.5494 12.6412 -111253.3070 5053.6432 0.0000 0.0000 0.0000 -93317.7138 0.0000 -93317.7138 -93317.7138 0.0000 -4069.1274 -4058.8534 369451.9076 -4069.1274 -4058.8534 LINE MINIMIZER BRACKET: DX 8.44361e-05 0.000759925 DU -0.0247216 1.4152 DUDX -259.289 122.609 3583.62 PRESSURE: 3704 -4171.46 -28.5462 -58.6515 -28.5462 -4286.59 -6.94826 -58.6515 -6.94826 -3749.05 GPRESSURE: 3704 -4161.67 -28.3616 -58.4271 -26.7527 -4274.16 -5.88921 -58.0741 -8.19929 -3740.72 ENERGY: 3704 3226.5851 4058.1820 5584.5495 12.6411 -111253.2682 5053.6041 0.0000 0.0000 0.0000 -93317.7064 0.0000 -93317.7064 -93317.7064 0.0000 -4069.0328 -4058.8512 369451.9076 -4069.0328 -4058.8512 LINE MINIMIZER BRACKET: DX 1.24612e-05 0.000759925 DU -0.00737708 1.4152 DUDX 66.1903 122.609 3583.62 PRESSURE: 3705 -4171.51 -28.6005 -58.6681 -28.6005 -4286.66 -6.92762 -58.6681 -6.92762 -3749.21 GPRESSURE: 3705 -4161.66 -28.409 -58.4321 -26.8108 -4274.15 -5.89582 -58.0873 -8.21031 -3740.75 ENERGY: 3705 3226.6338 4058.1255 5584.5494 12.6412 -111253.3069 5053.6432 0.0000 0.0000 0.0000 -93317.7138 0.0000 -93317.7138 -93317.7138 0.0000 -4069.1274 -4058.8534 369451.9076 -4069.1274 -4058.8534 LINE MINIMIZER REDUCING GRADIENT FROM 3192.65 TO 3.19265 PRESSURE: 3706 -4159.29 -27.2209 -59.2059 -27.2209 -4273.74 -5.82814 -59.2059 -5.82814 -3742.95 GPRESSURE: 3706 -4158.07 -27.6706 -59.061 -26.3779 -4269.49 -5.36756 -59.1696 -7.59604 -3739.24 ENERGY: 3706 3223.3419 4054.0273 5584.5605 12.6662 -111247.9435 5054.5469 0.0000 0.0000 0.0000 -93318.8007 0.0000 -93318.8007 -93318.8007 0.0000 -4058.6580 -4055.6026 369451.9076 -4058.6580 -4055.6026 PRESSURE: 3707 -4147.58 -25.752 -59.7441 -25.752 -4261.43 -4.76519 -59.7441 -4.76519 -3737.3 GPRESSURE: 3707 -4154.4 -26.825 -59.6841 -25.8485 -4264.9 -4.8708 -60.2444 -7.01746 -3737.78 ENERGY: 3707 3220.5749 4050.1274 5584.5798 12.6983 -111242.5834 5055.5100 0.0000 0.0000 0.0000 -93319.0931 0.0000 -93319.0931 -93319.0931 0.0000 -4048.7694 -4052.3641 369451.9076 -4048.7694 -4052.3641 PRESSURE: 3708 -4126.02 -23.0355 -60.8663 -23.0355 -4238.54 -2.52246 -60.8663 -2.52246 -3727.79 GPRESSURE: 3708 -4147.13 -25.3217 -60.9818 -24.98 -4255.76 -3.75184 -62.4345 -5.722 -3735.03 ENERGY: 3708 3216.6160 4042.9227 5584.6432 12.7835 -111231.9283 5057.6254 0.0000 0.0000 0.0000 -93317.3375 0.0000 -93317.3375 -93317.3375 0.0000 -4030.7829 -4045.9724 369451.9076 -4030.7829 -4045.9724 LINE MINIMIZER BRACKET: DX 0.00045789 0.000915779 DU -0.292458 1.75566 DUDX -1501.4 195.046 3610.68 PRESSURE: 3709 -4148.89 -25.9068 -59.6665 -25.9068 -4262.8 -4.88675 -59.6665 -4.88675 -3737.92 GPRESSURE: 3709 -4154.81 -26.9093 -59.5971 -25.8927 -4265.4 -4.92682 -60.1041 -7.08387 -3737.94 ENERGY: 3709 3220.8715 4050.5733 5584.5771 12.6942 -111243.1864 5055.3942 0.0000 0.0000 0.0000 -93319.0762 0.0000 -93319.0762 -93319.0762 0.0000 -4049.8712 -4052.7177 369451.9076 -4049.8712 -4052.7177 LINE MINIMIZER BRACKET: DX 5.35586e-05 0.000915779 DU -0.0169375 1.75566 DUDX -3.53701 195.046 3610.68 PRESSURE: 3710 -4147.84 -25.7883 -59.7302 -25.7883 -4261.7 -4.78867 -59.7302 -4.78867 -3737.43 GPRESSURE: 3710 -4154.49 -26.8478 -59.6682 -25.8639 -4265.01 -4.88146 -60.2186 -7.03066 -3737.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 3220.6309 4050.2122 5584.5793 12.6975 -111242.7064 5055.4878 0.0000 0.0000 0.0000 -93319.0987 0.0000 -93319.0987 -93319.0987 0.0000 -4048.9873 -4052.4399 369451.9076 -4048.9873 -4052.4399 LINE MINIMIZER BRACKET: DX 4.33429e-05 1.02157e-05 DU -0.0225079 0.00557037 DUDX -3.53701 157.179 195.046 PRESSURE: 3711 -4147.96 -25.8064 -59.7245 -25.8064 -4261.83 -4.80498 -59.7245 -4.80498 -3737.49 GPRESSURE: 3711 -4154.52 -26.8599 -59.662 -25.8712 -4265.05 -4.89168 -60.2067 -7.04184 -3737.84 ENERGY: 3711 3220.6586 4050.2541 5584.5790 12.6971 -111242.7614 5055.4769 0.0000 0.0000 0.0000 -93319.0956 0.0000 -93319.0956 -93319.0956 0.0000 -4049.0888 -4052.4710 369451.9076 -4049.0888 -4052.4710 LINE MINIMIZER BRACKET: DX 5.03534e-06 1.02157e-05 DU -0.00304285 0.00557037 DUDX 138.467 157.179 195.046 PRESSURE: 3712 -4147.84 -25.7883 -59.7302 -25.7883 -4261.7 -4.78867 -59.7302 -4.78867 -3737.43 GPRESSURE: 3712 -4154.49 -26.8478 -59.6682 -25.8639 -4265.01 -4.88146 -60.2186 -7.03067 -3737.82 ENERGY: 3712 3220.6309 4050.2122 5584.5793 12.6975 -111242.7064 5055.4878 0.0000 0.0000 0.0000 -93319.0987 0.0000 -93319.0987 -93319.0987 0.0000 -4048.9873 -4052.4399 369451.9076 -4048.9873 -4052.4399 LINE MINIMIZER REDUCING GRADIENT FROM 3336.84 TO 3.33684 PRESSURE: 3713 -4142.98 -24.8203 -60.8015 -24.8203 -4256.26 -6.23056 -60.8015 -6.23056 -3726.5 GPRESSURE: 3713 -4152.28 -27.0873 -61.0674 -26.8273 -4262.91 -5.78347 -61.6788 -7.48301 -3730.46 ENERGY: 3713 3219.8004 4046.4633 5584.5713 12.7183 -111240.0957 5056.3760 0.0000 0.0000 0.0000 -93320.1662 0.0000 -93320.1662 -93320.1662 0.0000 -4041.9122 -4048.5525 369451.9076 -4041.9122 -4048.5525 PRESSURE: 3714 -4138.72 -23.9371 -61.9091 -23.9371 -4251.49 -7.69405 -61.9091 -7.69405 -3716.18 GPRESSURE: 3714 -4150.06 -27.3938 -62.5046 -27.8592 -4260.91 -6.71202 -63.175 -7.95781 -3723.13 ENERGY: 3714 3219.4980 4042.9164 5584.5701 12.7467 -111237.5130 5057.3279 0.0000 0.0000 0.0000 -93320.4539 0.0000 -93320.4539 -93320.4539 0.0000 -4035.4647 -4044.7003 369451.9076 -4035.4647 -4044.7003 PRESSURE: 3715 -4132.23 -22.2482 -64.0723 -22.2482 -4243.71 -10.5523 -64.0723 -10.5523 -3697.26 GPRESSURE: 3715 -4145.75 -28.0336 -65.3424 -29.9799 -4256.88 -8.51173 -66.08 -8.85915 -3708.51 ENERGY: 3715 3220.4791 4036.4285 5584.5876 12.8262 -111232.3937 5059.4360 0.0000 0.0000 0.0000 -93318.6364 0.0000 -93318.6364 -93318.6364 0.0000 -4024.4015 -4037.0455 369451.9076 -4024.4015 -4037.0455 LINE MINIMIZER BRACKET: DX 0.000440904 0.000881809 DU -0.287681 1.81745 DUDX -1561.17 221.791 3815.65 PRESSURE: 3716 -4139.22 -24.0495 -61.764 -24.0495 -4252.06 -7.50149 -61.764 -7.50149 -3717.45 GPRESSURE: 3716 -4150.33 -27.356 -62.3167 -27.7286 -4261.16 -6.58765 -62.9806 -7.89072 -3724.05 ENERGY: 3716 3219.5071 4043.3552 5584.5699 12.7427 -111237.8347 5057.2036 0.0000 0.0000 0.0000 -93320.4563 0.0000 -93320.4563 -93320.4563 0.0000 -4036.2433 -4045.1826 369451.9076 -4036.2433 -4045.1826 LINE MINIMIZER BRACKET: DX 0.000384979 5.59258e-05 DU -0.290116 0.00243514 DUDX -1561.17 -4.82474 221.791 PRESSURE: 3717 -4139.17 -24.0367 -61.7746 -24.0367 -4252.01 -7.52024 -61.7746 -7.52024 -3717.33 GPRESSURE: 3717 -4150.31 -27.3586 -62.3316 -27.7399 -4261.14 -6.5997 -62.9957 -7.89686 -3723.97 ENERGY: 3717 3219.5058 4043.3111 5584.5699 12.7431 -111237.8084 5057.2160 0.0000 0.0000 0.0000 -93320.4626 0.0000 -93320.4626 -93320.4626 0.0000 -4036.1712 -4045.1404 369451.9076 -4036.1712 -4045.1404 LINE MINIMIZER BRACKET: DX 5.59258e-06 5.03333e-05 DU -0.00628801 0.00872315 DUDX -4.82474 17.7785 221.791 PRESSURE: 3718 -4139.18 -24.0366 -61.7727 -24.0366 -4252.02 -7.51765 -61.7727 -7.51765 -3717.34 GPRESSURE: 3718 -4150.31 -27.357 -62.3294 -27.7374 -4261.14 -6.59793 -62.9934 -7.89553 -3723.98 ENERGY: 3718 3219.5059 4043.3155 5584.5699 12.7430 -111237.8108 5057.2147 0.0000 0.0000 0.0000 -93320.4617 0.0000 -93320.4617 -93320.4617 0.0000 -4036.1781 -4045.1443 369451.9076 -4036.1781 -4045.1443 LINE MINIMIZER BRACKET: DX 5.59258e-07 5.03333e-05 DU -0.000895478 0.00872315 DUDX 15.5156 17.7785 221.791 PRESSURE: 3719 -4139.17 -24.0367 -61.7746 -24.0367 -4252.01 -7.52024 -61.7746 -7.52024 -3717.33 GPRESSURE: 3719 -4150.31 -27.3586 -62.3316 -27.7399 -4261.14 -6.5997 -62.9957 -7.89686 -3723.97 ENERGY: 3719 3219.5058 4043.3111 5584.5699 12.7431 -111237.8084 5057.2160 0.0000 0.0000 0.0000 -93320.4626 0.0000 -93320.4626 -93320.4626 0.0000 -4036.1712 -4045.1404 369451.9076 -4036.1712 -4045.1404 LINE MINIMIZER REDUCING GRADIENT FROM 3141.87 TO 3.14187 PRESSURE: 3720 -4148.64 -25.971 -62.7476 -25.971 -4264.54 -8.8821 -62.7476 -8.8821 -3725.75 GPRESSURE: 3720 -4148.83 -28.9486 -62.9496 -29.9054 -4264.1 -7.7536 -63.293 -8.59358 -3723.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 3223.7055 4042.3576 5584.5282 12.7805 -111243.1776 5058.2975 0.0000 0.0000 0.0000 -93321.5084 0.0000 -93321.5084 -93321.5084 0.0000 -4046.3121 -4045.5328 369451.9076 -4046.3121 -4045.5328 PRESSURE: 3721 -4158.77 -27.9401 -63.7631 -27.9401 -4277.66 -10.2372 -63.7631 -10.2372 -3734.71 GPRESSURE: 3721 -4147.44 -30.5561 -63.625 -32.0983 -4267.1 -8.89764 -63.6321 -9.29101 -3723.42 ENERGY: 3721 3228.4197 4041.5553 5584.4920 12.8224 -111248.6051 5059.4385 0.0000 0.0000 0.0000 -93321.8772 0.0000 -93321.8772 -93321.8772 0.0000 -4057.0483 -4045.9871 369451.9076 -4057.0483 -4045.9871 PRESSURE: 3722 -4180.92 -32.0027 -65.7915 -32.0027 -4305.47 -12.9878 -65.7915 -12.9878 -3754.57 GPRESSURE: 3722 -4144.87 -33.8381 -64.9797 -36.5483 -4273.12 -11.2252 -64.3292 -10.7026 -3723.33 ENERGY: 3722 3239.3954 4040.4044 5584.4362 12.9200 -111259.6585 5061.9094 0.0000 0.0000 0.0000 -93320.5931 0.0000 -93320.5931 -93320.5931 0.0000 -4080.3221 -4047.1080 369451.9076 -4080.3221 -4047.1080 LINE MINIMIZER BRACKET: DX 0.000461823 0.000923646 DU -0.368849 1.28412 DUDX -1597.96 -47.7171 3077.13 PRESSURE: 3723 -4160.91 -28.3471 -63.9656 -28.3471 -4280.33 -10.5269 -63.9656 -10.5269 -3736.6 GPRESSURE: 3723 -4147.2 -30.8887 -63.7574 -32.5467 -4267.69 -9.14532 -63.7006 -9.44783 -3723.4 ENERGY: 3723 3229.4244 4041.4130 5584.4854 12.8314 -111249.7110 5059.6740 0.0000 0.0000 0.0000 -93321.8829 0.0000 -93321.8829 -93321.8829 0.0000 -4059.2809 -4046.1001 369451.9076 -4059.2809 -4046.1001 LINE MINIMIZER BRACKET: DX 9.23646e-05 0.000831281 DU -0.00569367 1.28981 DUDX -47.7171 263.203 3077.13 PRESSURE: 3724 -4160.04 -28.1783 -63.8825 -28.1783 -4279.26 -10.4146 -63.8825 -10.4146 -3735.85 GPRESSURE: 3724 -4147.3 -30.7483 -63.7025 -32.3609 -4267.47 -9.05012 -63.6724 -9.39027 -3723.43 ENERGY: 3724 3229.0149 4041.4699 5584.4880 12.8277 -111249.2730 5059.5783 0.0000 0.0000 0.0000 -93321.8942 0.0000 -93321.8942 -93321.8942 0.0000 -4058.3844 -4046.0651 369451.9076 -4058.3844 -4046.0651 LINE MINIMIZER BRACKET: DX 5.49459e-05 3.74187e-05 DU -0.0169604 0.0112667 DUDX -47.7171 137.235 263.203 PRESSURE: 3725 -4159.85 -28.1436 -63.8633 -28.1436 -4279.01 -10.3874 -63.8633 -10.3874 -3735.68 GPRESSURE: 3725 -4147.33 -30.7203 -63.6894 -32.3225 -4267.41 -9.02646 -63.6657 -9.37495 -3723.42 ENERGY: 3725 3228.9228 4041.4829 5584.4886 12.8269 -111249.1707 5059.5567 0.0000 0.0000 0.0000 -93321.8927 0.0000 -93321.8927 -93321.8927 0.0000 -4058.1788 -4046.0538 369451.9076 -4058.1788 -4046.0538 LINE MINIMIZER BRACKET: DX 8.45523e-06 3.74187e-05 DU -0.0014912 0.0112667 DUDX 108.737 137.235 263.203 PRESSURE: 3726 -4160.04 -28.1783 -63.8825 -28.1783 -4279.26 -10.4146 -63.8825 -10.4146 -3735.85 GPRESSURE: 3726 -4147.3 -30.7483 -63.7025 -32.3609 -4267.47 -9.05012 -63.6724 -9.39026 -3723.43 ENERGY: 3726 3229.0149 4041.4699 5584.4880 12.8277 -111249.2730 5059.5783 0.0000 0.0000 0.0000 -93321.8942 0.0000 -93321.8942 -93321.8942 0.0000 -4058.3844 -4046.0651 369451.9076 -4058.3844 -4046.0651 LINE MINIMIZER REDUCING GRADIENT FROM 3565.23 TO 3.56523 PRESSURE: 3727 -4168.1 -28.1473 -63.7775 -28.1473 -4287.8 -8.74713 -63.7775 -8.74713 -3751.14 GPRESSURE: 3727 -4145.94 -29.2726 -63.1853 -31.0483 -4266.54 -8.16438 -63.1845 -8.32207 -3727.62 ENERGY: 3727 3232.4600 4041.9274 5584.4645 12.8549 -111255.7185 5060.8521 0.0000 0.0000 0.0000 -93323.1596 0.0000 -93323.1596 -93323.1596 0.0000 -4069.0136 -4046.6969 369451.9076 -4069.0136 -4046.6969 PRESSURE: 3728 -4176.8 -28.0898 -63.6995 -28.0898 -4296.86 -7.13644 -63.6995 -7.13644 -3766.98 GPRESSURE: 3728 -4144.57 -27.7507 -62.7023 -29.6915 -4265.51 -7.33695 -62.7195 -7.31827 -3731.79 ENERGY: 3728 3236.3708 4042.5081 5584.4465 12.8857 -111262.1337 5062.1953 0.0000 0.0000 0.0000 -93323.7274 0.0000 -93323.7274 -93323.7274 0.0000 -4080.2115 -4047.2919 369451.9076 -4080.2115 -4047.2919 PRESSURE: 3729 -4196.05 -28.1287 -63.5621 -28.1287 -4316.74 -3.83282 -63.5621 -3.83282 -3800.18 GPRESSURE: 3729 -4141.75 -24.7856 -61.7755 -27.0649 -4263.4 -5.58263 -61.8121 -5.22264 -3739.96 ENERGY: 3729 3245.5949 4044.0393 5584.4269 12.9579 -111274.8919 5065.1020 0.0000 0.0000 0.0000 -93322.7709 0.0000 -93322.7709 -93322.7709 0.0000 -4104.3230 -4048.3681 369451.9076 -4104.3230 -4048.3681 LINE MINIMIZER BRACKET: DX 0.000422529 0.000845059 DU -0.567825 0.956519 DUDX -2046.23 -518.147 2572.5 PRESSURE: 3730 -4179.65 -28.0567 -63.6717 -28.0567 -4299.8 -6.62713 -63.6717 -6.62713 -3772.03 GPRESSURE: 3730 -4144.13 -27.2503 -62.5472 -29.2468 -4265.16 -7.0727 -62.5716 -6.99908 -3733.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 3237.6952 4042.7159 5584.4420 12.8961 -111264.1263 5062.6318 0.0000 0.0000 0.0000 -93323.7454 0.0000 -93323.7454 -93323.7454 0.0000 -4083.8285 -4047.4525 369451.9076 -4083.8285 -4047.4525 LINE MINIMIZER BRACKET: DX 0.000132683 0.000712376 DU -0.0180369 0.974556 DUDX -518.147 -36.1478 2572.5 PRESSURE: 3731 -4181.18 -28.0244 -63.6327 -28.0244 -4301.45 -6.34408 -63.6327 -6.34408 -3774.79 GPRESSURE: 3731 -4143.87 -26.9669 -62.4424 -28.9932 -4265.01 -6.92006 -62.468 -6.8189 -3733.77 ENERGY: 3731 3238.4252 4042.8324 5584.4398 12.9018 -111265.2057 5062.8692 0.0000 0.0000 0.0000 -93323.7373 0.0000 -93323.7373 -93323.7373 0.0000 -4085.8047 -4047.5489 369451.9076 -4085.8047 -4047.5489 LINE MINIMIZER BRACKET: DX 0.000132683 7.12376e-05 DU -0.0180369 0.00809103 DUDX -518.147 -36.1478 223.213 PRESSURE: 3732 -4179.84 -28.0589 -63.6658 -28.0589 -4300.01 -6.58847 -63.6658 -6.58847 -3772.37 GPRESSURE: 3732 -4144.11 -27.2222 -62.5334 -29.2224 -4265.15 -7.04955 -62.5585 -6.97333 -3733.15 ENERGY: 3732 3237.7826 4042.7297 5584.4417 12.8967 -111264.2639 5062.6603 0.0000 0.0000 0.0000 -93323.7528 0.0000 -93323.7528 -93323.7528 0.0000 -4084.0738 -4047.4716 369451.9076 -4084.0738 -4047.4716 LINE MINIMIZER BRACKET: DX 8.59932e-06 6.26383e-05 DU -0.007325 0.015416 DUDX -36.1478 -4.86131 223.213 PRESSURE: 3733 -4179.97 -28.0504 -63.661 -28.0504 -4300.15 -6.56271 -63.661 -6.56271 -3772.61 GPRESSURE: 3733 -4144.08 -27.1918 -62.5232 -29.1944 -4265.14 -7.03575 -62.5479 -6.95645 -3733.22 ENERGY: 3733 3237.8464 4042.7399 5584.4415 12.8972 -111264.3587 5062.6812 0.0000 0.0000 0.0000 -93323.7526 0.0000 -93323.7526 -93323.7526 0.0000 -4084.2470 -4047.4800 369451.9076 -4084.2470 -4047.4800 LINE MINIMIZER BRACKET: DX 8.59932e-06 6.26383e-06 DU -0.007325 0.000202755 DUDX -36.1478 -4.86131 17.9986 PRESSURE: 3734 -4179.85 -28.0551 -63.6627 -28.0551 -4300.03 -6.58816 -63.6627 -6.58816 -3772.39 GPRESSURE: 3734 -4144.1 -27.2162 -62.5296 -29.2166 -4265.15 -7.0504 -62.5548 -6.97391 -3733.16 ENERGY: 3734 3237.7890 4042.7308 5584.4417 12.8968 -111264.2734 5062.6624 0.0000 0.0000 0.0000 -93323.7528 0.0000 -93323.7528 -93323.7528 0.0000 -4084.0911 -4047.4725 369451.9076 -4084.0911 -4047.4725 LINE MINIMIZER BRACKET: DX 6.26383e-07 5.63745e-06 DU -4.99615e-05 0.000252717 DUDX -4.86131 -2.54572 17.9986 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5043.67 TO 5.04367 PRESSURE: 3735 -4025.15 -31.8007 -60.9783 -31.8007 -4118.75 -14.5069 -60.9783 -14.5069 -3492.21 GPRESSURE: 3735 -4174.9 -44.1979 -68.7558 -43.8483 -4250.44 -13.9668 -72.8086 -17.7013 -3638.35 ENERGY: 3735 3206.6579 4049.6191 5584.9685 12.2567 -111197.1232 5059.4624 0.0000 0.0000 0.0000 -93284.1586 0.0000 -93284.1586 -93284.1586 0.0000 -3878.7018 -4021.2271 369451.9076 -3878.7018 -4021.2271 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 39.5942 DUDX -5043.67 -5043.67 24355.3 PRESSURE: 3736 -4152.3 -28.6446 -63.195 -28.6446 -4267.99 -7.8581 -63.195 -7.8581 -3722.74 GPRESSURE: 3736 -4148.83 -30.0968 -63.6032 -31.6907 -4262.23 -8.16874 -64.3097 -8.74771 -3715.88 ENERGY: 3736 3225.8242 4042.1584 5584.4970 12.7552 -111252.7294 5062.0067 0.0000 0.0000 0.0000 -93325.4880 0.0000 -93325.4880 -93325.4880 0.0000 -4047.6768 -4042.3148 369451.9076 -4047.6768 -4042.3148 LINE MINIMIZER BRACKET: DX 0.000702194 0.00339381 DU -1.73515 41.3294 DUDX -5043.67 -0.911202 24355.3 LINE MINIMIZER REDUCING GRADIENT FROM 3395.55 TO 3.39555 PRESSURE: 3737 -4136.03 -27.7043 -62.01 -27.7043 -4252.53 -6.46708 -62.01 -6.46708 -3715.05 GPRESSURE: 3737 -4147.01 -29.3418 -62.5042 -29.9201 -4260.59 -6.97306 -63.37 -8.30983 -3721.48 ENERGY: 3737 3219.6781 4044.3095 5584.5051 12.7332 -111249.9794 5061.7646 0.0000 0.0000 0.0000 -93326.9888 0.0000 -93326.9888 -93326.9888 0.0000 -4034.5344 -4043.0257 369451.9076 -4034.5344 -4043.0257 PRESSURE: 3738 -4119.93 -26.7649 -60.82 -26.7649 -4237.18 -5.07151 -60.82 -5.07151 -3707.59 GPRESSURE: 3738 -4145.23 -28.5892 -61.4006 -28.1542 -4258.92 -5.77069 -62.4275 -7.86681 -3727.21 ENERGY: 3738 3214.1821 4046.7596 5584.5203 12.7196 -111247.2282 5061.5509 0.0000 0.0000 0.0000 -93327.4958 0.0000 -93327.4958 -93327.4958 0.0000 -4021.5676 -4043.7852 369451.9076 -4021.5676 -4043.7852 PRESSURE: 3739 -4088.27 -24.9626 -58.482 -24.9626 -4207.02 -2.3108 -58.482 -2.3108 -3693.35 GPRESSURE: 3739 -4141.82 -27.1648 -59.2443 -24.7019 -4255.75 -3.39257 -60.5896 -7.00698 -3738.95 ENERGY: 3739 3205.1379 4052.5580 5584.5716 12.7177 -111241.7721 5061.2073 0.0000 0.0000 0.0000 -93325.5797 0.0000 -93325.5797 -93325.5797 0.0000 -3996.2132 -4045.5089 369451.9076 -3996.2132 -4045.5089 LINE MINIMIZER BRACKET: DX 0.000589288 0.00117858 DU -0.506986 1.91608 DUDX -1714.36 -33.742 3325.95 PRESSURE: 3740 -4116.74 -26.5915 -60.5889 -26.5915 -4234.13 -4.7964 -60.5889 -4.7964 -3706.14 GPRESSURE: 3740 -4144.89 -28.4533 -61.1875 -27.8153 -4258.59 -5.53465 -62.2465 -7.78206 -3728.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 3213.1608 4047.2856 5584.5241 12.7179 -111246.6854 5061.5115 0.0000 0.0000 0.0000 -93327.4856 0.0000 -93327.4856 -93327.4856 0.0000 -4019.0031 -4043.9509 369451.9076 -4019.0031 -4043.9509 LINE MINIMIZER BRACKET: DX 0.000589288 0.000117858 DU -0.506986 0.0102501 DUDX -1714.36 -33.742 302.315 PRESSURE: 3741 -4119.48 -26.741 -60.7825 -26.741 -4236.75 -5.03394 -60.7825 -5.03394 -3707.38 GPRESSURE: 3741 -4145.17 -28.5709 -61.3656 -28.1073 -4258.87 -5.73866 -62.3973 -7.85624 -3727.36 ENERGY: 3741 3214.0378 4046.8324 5584.5208 12.7193 -111247.1476 5061.5453 0.0000 0.0000 0.0000 -93327.4920 0.0000 -93327.4920 -93327.4920 0.0000 -4021.2037 -4043.8034 369451.9076 -4021.2037 -4043.8034 LINE MINIMIZER BRACKET: DX 0.000589288 1.6472e-05 DU -0.506986 0.00380002 DUDX -1714.36 -33.742 13.2313 PRESSURE: 3742 -4119.89 -26.7623 -60.8167 -26.7623 -4237.14 -5.06765 -60.8167 -5.06765 -3707.57 GPRESSURE: 3742 -4145.22 -28.5872 -61.3976 -28.1493 -4258.92 -5.76737 -62.4249 -7.86563 -3727.22 ENERGY: 3742 3214.1676 4046.7669 5584.5203 12.7195 -111247.2206 5061.5503 0.0000 0.0000 0.0000 -93327.4959 0.0000 -93327.4959 -93327.4959 0.0000 -4021.5316 -4043.7875 369451.9076 -4021.5316 -4043.7875 LINE MINIMIZER BRACKET: DX 1.6472e-06 1.48248e-05 DU -0.000100447 0.00390047 DUDX -33.742 -29.0449 13.2313 PRESSURE: 3743 -4119.84 -26.7614 -60.8122 -26.7614 -4237.1 -5.06487 -60.8122 -5.06487 -3707.55 GPRESSURE: 3743 -4145.22 -28.587 -61.3932 -28.1463 -4258.91 -5.76513 -62.4212 -7.86536 -3727.23 ENERGY: 3743 3214.1546 4046.7735 5584.5203 12.7195 -111247.2119 5061.5498 0.0000 0.0000 0.0000 -93327.4942 0.0000 -93327.4942 -93327.4942 0.0000 -4021.4974 -4043.7877 369451.9076 -4021.4974 -4043.7877 LINE MINIMIZER BRACKET: DX 1.6472e-06 1.48248e-06 DU -0.000100447 0.00173468 DUDX -33.742 -29.0449 -24.8181 PRESSURE: 3744 -4119.89 -26.7623 -60.8167 -26.7623 -4237.14 -5.06765 -60.8167 -5.06765 -3707.57 GPRESSURE: 3744 -4145.22 -28.5872 -61.3976 -28.1493 -4258.92 -5.76737 -62.4249 -7.86564 -3727.22 ENERGY: 3744 3214.1676 4046.7669 5584.5203 12.7195 -111247.2206 5061.5503 0.0000 0.0000 0.0000 -93327.4959 0.0000 -93327.4959 -93327.4959 0.0000 -4021.5316 -4043.7875 369451.9076 -4021.5316 -4043.7875 LINE MINIMIZER REDUCING GRADIENT FROM 4092.04 TO 4.09204 PRESSURE: 3745 -4131 -27.9763 -60.9036 -27.9763 -4245.47 -5.22382 -60.9036 -5.22382 -3714.28 GPRESSURE: 3745 -4149.19 -28.9971 -61.3404 -28.3347 -4261.24 -5.51495 -61.8954 -7.75278 -3729.73 ENERGY: 3745 3216.5508 4051.1322 5584.5062 12.7019 -111255.4802 5061.5549 0.0000 0.0000 0.0000 -93329.0341 0.0000 -93329.0341 -93329.0341 0.0000 -4030.2501 -4046.7208 369451.9076 -4030.2501 -4046.7208 PRESSURE: 3746 -4142.28 -29.1889 -61.0044 -29.1889 -4253.88 -5.42016 -61.0044 -5.42016 -3721.06 GPRESSURE: 3746 -4153.19 -29.4075 -61.2966 -28.5251 -4263.51 -5.30017 -61.3786 -7.67442 -3732.18 ENERGY: 3746 3219.2853 4055.6836 5584.4972 12.6873 -111263.7066 5061.5950 0.0000 0.0000 0.0000 -93329.9581 0.0000 -93329.9581 -93329.9581 0.0000 -4039.0722 -4049.6237 369451.9076 -4039.0722 -4049.6237 PRESSURE: 3747 -4165.12 -31.5631 -61.182 -31.5631 -4271.19 -5.74449 -61.182 -5.74449 -3735.05 GPRESSURE: 3747 -4161.07 -30.1874 -61.1914 -28.8678 -4268.13 -4.78709 -60.3229 -7.4342 -3737.1 ENERGY: 3747 3225.8087 4065.3452 5584.4944 12.6671 -111280.1488 5061.7804 0.0000 0.0000 0.0000 -93330.0529 0.0000 -93330.0529 -93330.0529 0.0000 -4057.1202 -4055.4354 369451.9076 -4057.1202 -4055.4354 PRESSURE: 3748 -4212.59 -36.4505 -61.5514 -36.4505 -4307.51 -6.44613 -61.5514 -6.44613 -3764.71 GPRESSURE: 3748 -4177.03 -31.9233 -61.0012 -29.7343 -4277.48 -3.76064 -58.2124 -6.96317 -3747.04 ENERGY: 3748 3243.0729 4086.9025 5584.5497 12.6625 -111313.0848 5062.5658 0.0000 0.0000 0.0000 -93323.3315 0.0000 -93323.3315 -93323.3315 0.0000 -4094.9372 -4067.1832 369451.9076 -4094.9372 -4067.1832 LINE MINIMIZER BRACKET: DX 0.000880451 0.0017609 DU -0.0948837 6.72142 DUDX -1460.73 1168.48 6421.99 PRESSURE: 3749 -4154.6 -30.4784 -61.0927 -30.4784 -4263.21 -5.60326 -61.0927 -5.60326 -3728.6 GPRESSURE: 3749 -4157.46 -29.8322 -61.2327 -28.7123 -4266.02 -5.03042 -60.7982 -7.55287 -3734.87 ENERGY: 3749 3222.6480 4060.8299 5584.4932 12.6749 -111272.6331 5061.6782 0.0000 0.0000 0.0000 -93330.3089 0.0000 -93330.3089 -93330.3089 0.0000 -4048.8010 -4052.7845 369451.9076 -4048.8010 -4052.7845 LINE MINIMIZER BRACKET: DX 0.000477398 0.000403053 DU -0.350874 0.255991 DUDX -1460.73 -34.9102 1168.48 PRESSURE: 3750 -4155.64 -30.5882 -61.1037 -30.5882 -4264 -5.61095 -61.1037 -5.61095 -3729.24 GPRESSURE: 3750 -4157.81 -29.8688 -61.2308 -28.7286 -4266.24 -5.00012 -60.7531 -7.53509 -3735.09 TIMING: 3750 CPU: 42.065, 0.0109951/step Wall: 42.065, 0.0109951/step, 0.000763546 hours remaining, 3833.906250 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: 3750 3222.9508 4061.2744 5584.4931 12.6740 -111273.3830 5061.6871 0.0000 0.0000 0.0000 -93330.3035 0.0000 -93330.3035 -93330.3035 0.0000 -4049.6259 -4053.0472 369451.9076 -4049.6259 -4053.0472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 LINE MINIMIZER BRACKET: DX 0.000477398 4.03053e-05 DU -0.350874 0.00538566 DUDX -1460.73 -34.9102 85.4422 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 -4154.7 -30.4898 -61.0939 -30.4898 -4263.29 -5.60473 -61.0939 -5.60473 -3728.67 GPRESSURE: 3751 -4157.5 -29.8362 -61.2324 -28.7141 -4266.04 -5.02804 -60.7936 -7.55169 -3734.89 ENERGY: 3751 3222.6792 4060.8758 5584.4932 12.6748 -111272.7102 5061.6791 0.0000 0.0000 0.0000 -93330.3080 0.0000 -93330.3080 -93330.3080 0.0000 -4048.8858 -4052.8112 369451.9076 -4048.8858 -4052.8112 LINE MINIMIZER BRACKET: DX 0.000477398 4.17447e-06 DU -0.350874 0.000918015 DUDX -1460.73 -34.9102 -22.442 PRESSURE: 3752 -4154.6 -30.4784 -61.0928 -30.4784 -4263.21 -5.60326 -61.0928 -5.60326 -3728.6 GPRESSURE: 3752 -4157.46 -29.8322 -61.2327 -28.7123 -4266.02 -5.03041 -60.7982 -7.55287 -3734.87 ENERGY: 3752 3222.6480 4060.8299 5584.4932 12.6749 -111272.6331 5061.6782 0.0000 0.0000 0.0000 -93330.3089 0.0000 -93330.3089 -93330.3089 0.0000 -4048.8010 -4052.7845 369451.9076 -4048.8010 -4052.7845 LINE MINIMIZER REDUCING GRADIENT FROM 4804.28 TO 4.80428 PRESSURE: 3753 -4162.94 -32.5516 -58.1142 -32.5516 -4277.11 -7.38786 -58.1142 -7.38786 -3730.05 GPRESSURE: 3753 -4155.37 -30.2102 -58.3011 -28.6716 -4269.56 -5.57647 -58.0502 -7.53476 -3727.22 ENERGY: 3753 3226.2780 4066.7441 5584.4848 12.6475 -111284.7604 5061.7203 0.0000 0.0000 0.0000 -93332.8857 0.0000 -93332.8857 -93332.8857 0.0000 -4056.7021 -4050.7167 369451.9076 -4056.7021 -4050.7167 PRESSURE: 3754 -4171.92 -34.6922 -55.0995 -34.6922 -4291.71 -9.25189 -55.0995 -9.25189 -3732.26 GPRESSURE: 3754 -4153.3 -30.66 -55.3254 -28.7003 -4273.13 -6.17604 -55.2536 -7.57107 -3719.66 ENERGY: 3754 3231.4004 4073.2518 5584.4906 12.6261 -111296.9316 5061.9357 0.0000 0.0000 0.0000 -93333.2269 0.0000 -93333.2269 -93333.2269 0.0000 -4065.2968 -4048.6958 369451.9076 -4065.2968 -4048.6958 PRESSURE: 3755 -4191.88 -39.0215 -49.1518 -39.0215 -4322.83 -12.949 -49.1518 -12.949 -3738.72 GPRESSURE: 3755 -4149.27 -31.606 -49.4326 -28.8221 -4280.23 -7.27141 -49.6944 -7.54482 -3704.62 ENERGY: 3755 3246.1266 4088.0483 5584.5446 12.6017 -111321.3145 5062.8774 0.0000 0.0000 0.0000 -93327.1159 0.0000 -93327.1159 -93327.1159 0.0000 -4084.4796 -4044.7081 369451.9076 -4084.4796 -4044.7081 LINE MINIMIZER BRACKET: DX 0.000779082 0.00155816 DU -0.341232 6.11103 DUDX -1886.88 1028.73 6858.25 PRESSURE: 3756 -4168.72 -33.9441 -56.1529 -33.9441 -4286.53 -8.59518 -56.1529 -8.59518 -3731.38 GPRESSURE: 3756 -4154.05 -30.503 -56.3661 -28.6922 -4271.89 -5.96458 -56.2323 -7.55723 -3722.28 ENERGY: 3756 3229.4341 4070.9020 5584.4870 12.6329 -111292.6643 5061.8406 0.0000 0.0000 0.0000 -93333.3677 0.0000 -93333.3677 -93333.3677 0.0000 -4062.2100 -4049.4048 369451.9076 -4062.2100 -4049.4048 LINE MINIMIZER BRACKET: DX 0.000505866 0.000273216 DU -0.482023 0.140792 DUDX -1886.88 6.40159 1028.73 PRESSURE: 3757 -4168.11 -33.8075 -56.358 -33.8075 -4285.57 -8.47911 -56.358 -8.47911 -3731.22 GPRESSURE: 3757 -4154.16 -30.4757 -56.57 -28.6924 -4271.65 -5.93028 -56.4234 -7.56016 -3722.76 ENERGY: 3757 3229.0901 4070.4750 5584.4865 12.6343 -111291.8609 5061.8253 0.0000 0.0000 0.0000 -93333.3498 0.0000 -93333.3498 -93333.3498 0.0000 -4061.6332 -4049.5228 369451.9076 -4061.6332 -4049.5228 LINE MINIMIZER BRACKET: DX 5.05866e-05 0.000273216 DU -0.0179675 0.140792 DUDX -182.907 6.40159 1028.73 PRESSURE: 3758 -4168.66 -33.9267 -56.1761 -33.9267 -4286.44 -8.58401 -56.1761 -8.58401 -3731.37 GPRESSURE: 3758 -4154.06 -30.4965 -56.389 -28.6887 -4271.87 -5.96129 -56.2541 -7.55801 -3722.33 ENERGY: 3758 3229.3994 4070.8592 5584.4869 12.6330 -111292.5874 5061.8390 0.0000 0.0000 0.0000 -93333.3698 0.0000 -93333.3698 -93333.3698 0.0000 -4062.1557 -4049.4201 369451.9076 -4062.1557 -4049.4201 LINE MINIMIZER BRACKET: DX 4.55279e-05 5.05866e-06 DU -0.0200065 0.00203902 DUDX -182.907 -12.5205 6.40159 PRESSURE: 3759 -4168.67 -33.9279 -56.174 -33.9279 -4286.45 -8.58433 -56.174 -8.58433 -3731.37 GPRESSURE: 3759 -4154.06 -30.4967 -56.3869 -28.6885 -4271.87 -5.96086 -56.252 -7.5571 -3722.32 ENERGY: 3759 3229.4029 4070.8635 5584.4869 12.6330 -111292.5948 5061.8392 0.0000 0.0000 0.0000 -93333.3693 0.0000 -93333.3693 -93333.3693 0.0000 -4062.1608 -4049.4182 369451.9076 -4062.1608 -4049.4182 LINE MINIMIZER BRACKET: DX 4.55279e-05 5.05866e-07 DU -0.0200065 0.000511179 DUDX -182.907 -12.5205 -10.6271 PRESSURE: 3760 -4168.66 -33.9267 -56.1761 -33.9267 -4286.44 -8.58401 -56.1761 -8.58401 -3731.37 GPRESSURE: 3760 -4154.06 -30.4965 -56.389 -28.6887 -4271.87 -5.9613 -56.2541 -7.55801 -3722.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 3229.3994 4070.8592 5584.4869 12.6330 -111292.5874 5061.8390 0.0000 0.0000 0.0000 -93333.3698 0.0000 -93333.3698 -93333.3698 0.0000 -4062.1557 -4049.4201 369451.9076 -4062.1557 -4049.4201 LINE MINIMIZER REDUCING GRADIENT FROM 6004.84 TO 6.00484 PRESSURE: 3761 -4148.77 -34.5475 -59.8892 -34.5475 -4263.71 -5.308 -59.8892 -5.308 -3725.53 GPRESSURE: 3761 -4154.76 -32.4953 -60.6304 -29.5579 -4269.85 -5.05559 -61.1979 -6.05362 -3730.99 ENERGY: 3761 3221.3643 4070.4203 5584.4986 12.7144 -111286.9142 5061.8639 0.0000 0.0000 0.0000 -93336.0526 0.0000 -93336.0526 -93336.0526 0.0000 -4046.0015 -4051.8681 369451.9076 -4046.0015 -4051.8681 PRESSURE: 3762 -4129.78 -35.2079 -63.6128 -35.2079 -4241.86 -1.98057 -63.6128 -1.98057 -3720.55 GPRESSURE: 3762 -4155.57 -34.5014 -64.893 -30.4446 -4267.93 -4.0953 -66.1557 -4.49928 -3739.72 ENERGY: 3762 3215.1998 4070.5483 5584.5270 12.8109 -111281.3133 5062.1033 0.0000 0.0000 0.0000 -93336.1240 0.0000 -93336.1240 -93336.1240 0.0000 -4030.7274 -4054.4060 369451.9076 -4030.7274 -4054.4060 PRESSURE: 3763 -4093.99 -36.793 -71.0961 -36.793 -4200.35 4.6946 -71.0961 4.6946 -3713.24 GPRESSURE: 3763 -4157 -38.7011 -73.4828 -32.4119 -4263.97 -2.15505 -76.1093 -1.37686 -3757.42 ENERGY: 3763 3208.4818 4072.5055 5584.6337 13.0498 -111270.0406 5063.2148 0.0000 0.0000 0.0000 -93328.1551 0.0000 -93328.1551 -93328.1551 0.0000 -4002.5281 -4059.4642 369451.9076 -4002.5281 -4059.4642 LINE MINIMIZER BRACKET: DX 0.000673237 0.00134647 DU -0.0714028 7.96898 DUDX -2027.57 1945.58 9883.89 PRESSURE: 3764 -4138.67 -34.9038 -61.8533 -34.9038 -4252.07 -3.56333 -61.8533 -3.56333 -3722.75 GPRESSURE: 3764 -4155.18 -33.5612 -62.876 -30.0353 -4268.79 -4.55594 -63.8097 -5.24122 -3735.52 ENERGY: 3764 3217.8895 4070.4169 5584.5114 12.7633 -111283.9332 5061.9632 0.0000 0.0000 0.0000 -93336.3888 0.0000 -93336.3888 -93336.3888 0.0000 -4037.8318 -4053.1631 369451.9076 -4037.8318 -4053.1631 LINE MINIMIZER BRACKET: DX 0.00035402 0.000319217 DU -0.336189 0.264786 DUDX -2027.57 62.189 1945.58 PRESSURE: 3765 -4139.69 -34.8668 -61.6523 -34.8668 -4253.25 -3.73698 -61.6523 -3.73698 -3723.01 GPRESSURE: 3765 -4155.15 -33.4543 -62.6472 -29.986 -4268.92 -4.60587 -63.5442 -5.32107 -3735.06 ENERGY: 3765 3218.2137 4070.4102 5584.5099 12.7582 -111284.2417 5061.9507 0.0000 0.0000 0.0000 -93336.3989 0.0000 -93336.3989 -93336.3989 0.0000 -4038.6496 -4053.0443 369451.9076 -4038.6496 -4053.0443 LINE MINIMIZER BRACKET: DX 0.000318618 3.5402e-05 DU -0.346278 0.0100887 DUDX -2027.57 -146.745 62.189 PRESSURE: 3766 -4139.52 -34.8724 -61.6867 -34.8724 -4253.04 -3.71106 -61.6867 -3.71106 -3722.97 GPRESSURE: 3766 -4155.16 -33.4718 -62.6866 -29.9935 -4268.89 -4.60087 -63.5895 -5.31102 -3735.14 ENERGY: 3766 3218.1583 4070.4113 5584.5102 12.7590 -111284.1874 5061.9528 0.0000 0.0000 0.0000 -93336.3959 0.0000 -93336.3959 -93336.3959 0.0000 -4038.5085 -4053.0624 369451.9076 -4038.5085 -4053.0624 LINE MINIMIZER BRACKET: DX 0.000318618 6.0167e-06 DU -0.346278 0.00305268 DUDX -2027.57 -146.745 -111.23 PRESSURE: 3767 -4139.69 -34.8668 -61.6523 -34.8668 -4253.25 -3.73698 -61.6523 -3.73698 -3723.01 GPRESSURE: 3767 -4155.15 -33.4544 -62.6472 -29.986 -4268.92 -4.60587 -63.5442 -5.32107 -3735.06 ENERGY: 3767 3218.2137 4070.4102 5584.5099 12.7582 -111284.2416 5061.9507 0.0000 0.0000 0.0000 -93336.3989 0.0000 -93336.3989 -93336.3989 0.0000 -4038.6496 -4053.0443 369451.9076 -4038.6496 -4053.0443 LINE MINIMIZER REDUCING GRADIENT FROM 6020.88 TO 6.02088 PRESSURE: 3768 -4115.27 -33.2642 -61.1911 -33.2642 -4229.95 -4.51175 -61.1911 -4.51175 -3691.75 GPRESSURE: 3768 -4150.8 -33.7243 -61.6217 -30.154 -4265.4 -5.77949 -62.7259 -6.48839 -3723.72 ENERGY: 3768 3211.1767 4064.2218 5584.4492 12.8214 -111273.5841 5061.6222 0.0000 0.0000 0.0000 -93339.2928 0.0000 -93339.2928 -93339.2928 0.0000 -4012.3232 -4046.6430 369451.9076 -4012.3232 -4046.6430 PRESSURE: 3769 -4091.48 -31.7165 -60.7288 -31.7165 -4207.31 -5.27457 -60.7288 -5.27457 -3661.2 GPRESSURE: 3769 -4146.31 -34.0287 -60.6052 -30.3559 -4261.81 -6.94305 -61.9089 -7.64614 -3712.3 ENERGY: 3769 3205.6686 4058.5210 5584.4013 12.8970 -111262.8480 5061.4897 0.0000 0.0000 0.0000 -93339.8703 0.0000 -93339.8703 -93339.8703 0.0000 -3986.6612 -4040.1396 369451.9076 -3986.6612 -4040.1396 PRESSURE: 3770 -4046.29 -28.7893 -59.6518 -28.7893 -4164.23 -6.79321 -59.6518 -6.79321 -3602.73 GPRESSURE: 3770 -4137.44 -34.7498 -58.4605 -30.8687 -4254.64 -9.26057 -60.1348 -9.94298 -3689.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 3199.2380 4048.5830 5584.3440 13.0848 -111241.5324 5061.8052 0.0000 0.0000 0.0000 -93334.4773 0.0000 -93334.4773 -93334.4773 0.0000 -3937.7480 -4027.2551 369451.9076 -3937.7480 -4027.2551 LINE MINIMIZER BRACKET: DX 0.000660226 0.00132045 DU -0.577535 5.39297 DUDX -2643.1 730.965 7472.79 PRESSURE: 3771 -4096.86 -32.0857 -60.8371 -32.0857 -4212.4 -5.0962 -60.8371 -5.0962 -3668.08 GPRESSURE: 3771 -4147.37 -33.9808 -60.8395 -30.329 -4262.63 -6.67489 -62.0963 -7.37745 -3714.9 ENERGY: 3771 3206.7879 4059.7757 5584.4111 12.8787 -111265.3014 5061.5028 0.0000 0.0000 0.0000 -93339.9452 0.0000 -93339.9452 -93339.9452 0.0000 -3992.4468 -4041.6321 369451.9076 -3992.4468 -4041.6321 LINE MINIMIZER BRACKET: DX 0.00050995 0.000150276 DU -0.652393 0.0748585 DUDX -2643.1 -36.7629 730.965 PRESSURE: 3772 -4096.31 -32.0429 -60.8277 -32.0429 -4211.88 -5.11979 -60.8277 -5.11979 -3667.39 GPRESSURE: 3772 -4147.25 -33.9794 -60.8175 -30.3267 -4262.54 -6.70703 -62.0792 -7.40977 -3714.64 ENERGY: 3772 3206.6724 4059.6491 5584.4101 12.8805 -111265.0502 5061.5010 0.0000 0.0000 0.0000 -93339.9370 0.0000 -93339.9370 -93339.9370 0.0000 -3991.8603 -4041.4768 369451.9076 -3991.8603 -4041.4768 LINE MINIMIZER BRACKET: DX 0.00050995 1.50276e-05 DU -0.652393 0.00814651 DUDX -2643.1 -36.7629 40.0217 PRESSURE: 3773 -4096.8 -32.082 -60.8377 -32.082 -4212.35 -5.099 -60.8377 -5.099 -3668.01 GPRESSURE: 3773 -4147.36 -33.9811 -60.8387 -30.3294 -4262.62 -6.67851 -62.0962 -7.38106 -3714.88 ENERGY: 3773 3206.7763 4059.7631 5584.4110 12.8789 -111265.2770 5061.5026 0.0000 0.0000 0.0000 -93339.9452 0.0000 -93339.9452 -93339.9452 0.0000 -3992.3889 -4041.6175 369451.9076 -3992.3889 -4041.6175 LINE MINIMIZER BRACKET: DX 1.50276e-06 1.35249e-05 DU -1.61492e-05 0.00816266 DUDX -36.7629 -29.0843 40.0217 PRESSURE: 3774 -4096.76 -32.0784 -60.8366 -32.0784 -4212.3 -5.1015 -60.8366 -5.1015 -3667.95 GPRESSURE: 3774 -4147.35 -33.9814 -60.8365 -30.3293 -4262.61 -6.68184 -62.0944 -7.38435 -3714.85 ENERGY: 3774 3206.7659 4059.7516 5584.4109 12.8791 -111265.2547 5061.5024 0.0000 0.0000 0.0000 -93339.9447 0.0000 -93339.9447 -93339.9447 0.0000 -3992.3363 -4041.6037 369451.9076 -3992.3363 -4041.6037 LINE MINIMIZER BRACKET: DX 1.50276e-06 1.35249e-06 DU -1.61492e-05 0.000479991 DUDX -36.7629 -29.0843 -22.1732 PRESSURE: 3775 -4096.8 -32.082 -60.8377 -32.082 -4212.35 -5.099 -60.8377 -5.099 -3668.01 GPRESSURE: 3775 -4147.36 -33.9812 -60.8387 -30.3294 -4262.62 -6.67853 -62.0962 -7.38106 -3714.88 ENERGY: 3775 3206.7763 4059.7631 5584.4110 12.8789 -111265.2771 5061.5026 0.0000 0.0000 0.0000 -93339.9452 0.0000 -93339.9452 -93339.9452 0.0000 -3992.3889 -4041.6175 369451.9076 -3992.3889 -4041.6175 LINE MINIMIZER REDUCING GRADIENT FROM 5519.86 TO 5.51986 PRESSURE: 3776 -4126.05 -33.4967 -60.6599 -33.4967 -4239.17 -6.39833 -60.6599 -6.39833 -3692.92 GPRESSURE: 3776 -4152.3 -35.6137 -59.5976 -32.212 -4264.03 -5.48681 -60.8859 -7.28963 -3715.55 ENERGY: 3776 3215.9495 4055.0469 5584.3063 12.9100 -111273.0497 5062.3149 0.0000 0.0000 0.0000 -93342.5220 0.0000 -93342.5220 -93342.5220 0.0000 -4019.3828 -4043.9562 369451.9076 -4019.3828 -4043.9562 PRESSURE: 3777 -4155.94 -34.9835 -60.4621 -34.9835 -4266.7 -7.72938 -60.4621 -7.72938 -3718.47 GPRESSURE: 3777 -4157.21 -37.2948 -58.3483 -34.132 -4265.45 -4.31571 -59.6543 -7.21242 -3716.2 ENERGY: 3777 3226.4128 4050.8519 5584.2167 12.9502 -111280.8349 5063.2867 0.0000 0.0000 0.0000 -93343.1165 0.0000 -93343.1165 -93343.1165 0.0000 -4047.0390 -4046.2891 369451.9076 -4047.0390 -4046.2891 PRESSURE: 3778 -4217.68 -38.0525 -60.104 -38.0525 -4323.63 -10.3754 -60.104 -10.3754 -3771.59 GPRESSURE: 3778 -4167.02 -40.6342 -55.9069 -37.9783 -4268.16 -1.93015 -57.2406 -7.00467 -3717.54 ENERGY: 3778 3251.2135 4044.0286 5584.0828 13.0581 -111296.4025 5065.7039 0.0000 0.0000 0.0000 -93338.3157 0.0000 -93338.3157 -93338.3157 0.0000 -4104.3004 -4050.9036 369451.9076 -4104.3004 -4050.9036 LINE MINIMIZER BRACKET: DX 0.000646399 0.0012928 DU -0.594492 4.80086 DUDX -2444.59 631.364 6787.47 PRESSURE: 3779 -4149.83 -34.668 -60.5123 -34.668 -4261.09 -7.47013 -60.5123 -7.47013 -3713.23 GPRESSURE: 3779 -4156.24 -36.9446 -58.6132 -33.7319 -4265.2 -4.56793 -59.9158 -7.24231 -3716.08 ENERGY: 3779 3224.1787 4051.6634 5584.2337 12.9413 -111279.2736 5063.0760 0.0000 0.0000 0.0000 -93343.1805 0.0000 -93343.1805 -93343.1805 0.0000 -4041.3819 -4045.8399 369451.9076 -4041.3819 -4045.8399 LINE MINIMIZER BRACKET: DX 0.00051484 0.000131559 DU -0.658488 0.0639956 DUDX -2444.59 5.25626 631.364 LINE MINIMIZER REDUCING GRADIENT FROM 4430.4 TO 4.4304 PRESSURE: 3780 -4171.51 -34.7689 -60.4899 -34.7689 -4281.57 -7.31331 -60.4899 -7.31331 -3741.42 GPRESSURE: 3780 -4154.49 -36.528 -58.0913 -33.2071 -4262.91 -6.20643 -59.1043 -9.00653 -3720.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 3232.2676 4047.8594 5584.1678 12.8702 -111285.9254 5063.5746 0.0000 0.0000 0.0000 -93345.1858 0.0000 -93345.1858 -93345.1858 0.0000 -4064.8351 -4045.8156 369451.9076 -4064.8351 -4045.8156 PRESSURE: 3781 -4193.79 -34.928 -60.4882 -34.928 -4302.65 -7.21421 -60.4882 -7.21421 -3770.21 GPRESSURE: 3781 -4152.83 -36.1261 -57.5922 -32.6966 -4260.66 -7.89644 -58.3134 -10.8275 -3724.14 ENERGY: 3781 3241.5984 4044.5576 5584.1149 12.8089 -111292.6375 5064.1822 0.0000 0.0000 0.0000 -93345.3754 0.0000 -93345.3754 -93345.3754 0.0000 -4088.8809 -4045.8781 369451.9076 -4088.8809 -4045.8781 PRESSURE: 3782 -4239.82 -35.3292 -60.5414 -35.3292 -4346.53 -7.18005 -60.5414 -7.18005 -3829.29 GPRESSURE: 3782 -4149.49 -35.2656 -56.6535 -31.6235 -4256.28 -11.4234 -56.7686 -14.6157 -3732.41 ENERGY: 3782 3263.9964 4039.4558 5584.0480 12.7159 -111306.0453 5065.7221 0.0000 0.0000 0.0000 -93340.1071 0.0000 -93340.1071 -93340.1071 0.0000 -4138.5470 -4046.0562 369451.9076 -4138.5470 -4046.0562 LINE MINIMIZER BRACKET: DX 0.000674869 0.00134974 DU -0.189584 5.26826 DUDX -1656.25 1118.85 6674.08 PRESSURE: 3783 -4184.82 -34.8484 -60.4837 -34.8484 -4294.16 -7.23729 -60.4837 -7.23729 -3758.62 GPRESSURE: 3783 -4153.49 -36.2771 -57.7865 -32.8889 -4261.56 -7.20637 -58.6245 -10.0831 -3722.48 ENERGY: 3783 3237.7202 4045.8170 5584.1345 12.8322 -111289.9474 5063.9263 0.0000 0.0000 0.0000 -93345.5171 0.0000 -93345.5171 -93345.5171 0.0000 -4079.1993 -4045.8426 369451.9076 -4079.1993 -4045.8426 LINE MINIMIZER BRACKET: DX 0.000405155 0.000269715 DU -0.331303 0.141719 DUDX -1656.25 9.6295 1118.85 PRESSURE: 3784 -4183.5 -34.848 -60.4935 -34.848 -4292.9 -7.25102 -60.4935 -7.25102 -3756.9 GPRESSURE: 3784 -4153.61 -36.3103 -57.8267 -32.9289 -4261.7 -7.11286 -58.682 -9.98235 -3722.25 ENERGY: 3784 3237.1548 4046.0131 5584.1376 12.8359 -111289.5578 5063.8894 0.0000 0.0000 0.0000 -93345.5270 0.0000 -93345.5270 -93345.5270 0.0000 -4077.7675 -4045.8529 369451.9076 -4077.7675 -4045.8529 LINE MINIMIZER BRACKET: DX 0.000364639 4.05155e-05 DU -0.341186 0.00988319 DUDX -1656.25 -156.997 9.6295 PRESSURE: 3785 -4183.76 -34.8467 -60.4925 -34.8467 -4293.15 -7.24833 -60.4925 -7.24833 -3757.25 GPRESSURE: 3785 -4153.59 -36.3024 -57.8198 -32.9198 -4261.68 -7.13113 -58.6719 -10.002 -3722.3 ENERGY: 3785 3237.2651 4045.9746 5584.1370 12.8352 -111289.6395 5063.8966 0.0000 0.0000 0.0000 -93345.5310 0.0000 -93345.5310 -93345.5310 0.0000 -4078.0533 -4045.8565 369451.9076 -4078.0533 -4045.8565 LINE MINIMIZER BRACKET: DX 7.9325e-06 3.2583e-05 DU -0.00404618 0.0139294 DUDX -156.997 -124.371 9.6295 PRESSURE: 3786 -4183.88 -34.8486 -60.4944 -34.8486 -4293.27 -7.24495 -60.4944 -7.24495 -3757.41 GPRESSURE: 3786 -4153.58 -36.3012 -57.8189 -32.9181 -4261.66 -7.13753 -58.6691 -10.009 -3722.33 ENERGY: 3786 3237.3163 4045.9568 5584.1367 12.8348 -111289.6770 5063.8999 0.0000 0.0000 0.0000 -93345.5325 0.0000 -93345.5325 -93345.5325 0.0000 -4078.1853 -4045.8580 369451.9076 -4078.1853 -4045.8580 LINE MINIMIZER BRACKET: DX 3.67146e-06 2.89115e-05 DU -0.00148262 0.015412 DUDX -124.371 -109.274 9.6295 PRESSURE: 3787 -4183.98 -34.8487 -60.4942 -34.8487 -4293.35 -7.24416 -60.4942 -7.24416 -3757.53 GPRESSURE: 3787 -4153.57 -36.2989 -57.8166 -32.9153 -4261.65 -7.14444 -58.6656 -10.0163 -3722.35 ENERGY: 3787 3237.3565 4045.9428 5584.1365 12.8346 -111289.7046 5063.9025 0.0000 0.0000 0.0000 -93345.5316 0.0000 -93345.5316 -93345.5316 0.0000 -4078.2872 -4045.8570 369451.9076 -4078.2872 -4045.8570 LINE MINIMIZER BRACKET: DX 3.67146e-06 2.89115e-06 DU -0.00148262 0.000887105 DUDX -124.371 -109.274 -97.3913 PRESSURE: 3788 -4183.88 -34.8486 -60.4944 -34.8486 -4293.27 -7.24495 -60.4944 -7.24495 -3757.41 GPRESSURE: 3788 -4153.58 -36.3012 -57.8189 -32.9181 -4261.66 -7.13755 -58.6691 -10.009 -3722.33 ENERGY: 3788 3237.3163 4045.9568 5584.1367 12.8348 -111289.6770 5063.8999 0.0000 0.0000 0.0000 -93345.5325 0.0000 -93345.5325 -93345.5325 0.0000 -4078.1853 -4045.8580 369451.9076 -4078.1853 -4045.8580 LINE MINIMIZER REDUCING GRADIENT FROM 4071.65 TO 4.07165 PRESSURE: 3789 -4175.62 -33.52 -61.8378 -33.52 -4285.93 -5.94175 -61.8378 -5.94175 -3741.99 GPRESSURE: 3789 -4153.46 -33.5831 -58.4352 -31.0146 -4261.96 -5.92426 -59.6449 -9.52503 -3717.57 ENERGY: 3789 3233.1789 4041.6072 5584.0804 12.7560 -111282.8056 5063.8237 0.0000 0.0000 0.0000 -93347.3594 0.0000 -93347.3594 -93347.3594 0.0000 -4067.8426 -4044.3306 369451.9076 -4067.8426 -4044.3306 PRESSURE: 3790 -4167.77 -32.1779 -63.194 -32.1779 -4279.01 -4.74341 -63.194 -4.74341 -3727.06 GPRESSURE: 3790 -4153.36 -30.8449 -59.0699 -29.0956 -4262.26 -4.81399 -60.626 -9.14215 -3712.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 3230.1302 4037.7775 5584.0368 12.6857 -111275.9182 5063.8359 0.0000 0.0000 0.0000 -93347.4521 0.0000 -93347.4521 -93347.4521 0.0000 -4057.9460 -4042.8359 369451.9076 -4057.9460 -4042.8359 PRESSURE: 3791 -4153.56 -29.5566 -65.912 -29.5566 -4266.62 -2.33916 -65.912 -2.33916 -3698.46 GPRESSURE: 3791 -4153.42 -25.4076 -60.34 -25.297 -4263.04 -2.58745 -62.5864 -8.36999 -3703.54 ENERGY: 3791 3227.2924 4031.6835 5583.9880 12.5705 -111262.1496 5064.1244 0.0000 0.0000 0.0000 -93342.4908 0.0000 -93342.4908 -93342.4908 0.0000 -4039.5476 -4039.9970 369451.9076 -4039.5476 -4039.9970 LINE MINIMIZER BRACKET: DX 0.00065958 0.00131916 DU -0.0927372 4.96137 DUDX -1469.84 1131.13 6332.14 PRESSURE: 3792 -4171.21 -32.7624 -62.5914 -32.7624 -4282.03 -5.27519 -62.5914 -5.27519 -3733.61 GPRESSURE: 3792 -4153.4 -32.0505 -58.7885 -29.9359 -4262.12 -5.30471 -60.191 -9.31222 -3714.94 ENERGY: 3792 3231.3517 4039.4164 5584.0546 12.7159 -111278.9727 5063.8196 0.0000 0.0000 0.0000 -93347.6146 0.0000 -93347.6146 -93347.6146 0.0000 -4062.2812 -4043.4857 369451.9076 -4062.2812 -4043.4857 LINE MINIMIZER BRACKET: DX 0.000366251 0.000293329 DU -0.25516 0.162423 DUDX -1469.84 -25.4558 1131.13 PRESSURE: 3793 -4170.86 -32.7082 -62.652 -32.7082 -4281.73 -5.22644 -62.652 -5.22644 -3732.95 GPRESSURE: 3793 -4153.4 -31.9339 -58.8165 -29.856 -4262.14 -5.25984 -60.2351 -9.29968 -3714.73 ENERGY: 3793 3231.2198 4039.2478 5584.0527 12.7128 -111278.6678 5063.8204 0.0000 0.0000 0.0000 -93347.6141 0.0000 -93347.6141 -93347.6141 0.0000 -4061.8442 -4043.4210 369451.9076 -4061.8442 -4043.4210 LINE MINIMIZER BRACKET: DX 0.000366251 2.93329e-05 DU -0.25516 0.000418004 DUDX -1469.84 -25.4558 90.2056 PRESSURE: 3794 -4171.09 -32.7457 -62.6132 -32.7457 -4281.93 -5.25897 -62.6132 -5.25897 -3733.4 GPRESSURE: 3794 -4153.4 -32.0137 -58.7999 -29.911 -4262.12 -5.28975 -60.2072 -9.30762 -3714.87 ENERGY: 3794 3231.3092 4039.3622 5584.0540 12.7150 -111278.8724 5063.8198 0.0000 0.0000 0.0000 -93347.6122 0.0000 -93347.6122 -93347.6122 0.0000 -4062.1384 -4043.4624 369451.9076 -4062.1384 -4043.4624 LINE MINIMIZER BRACKET: DX 0.000366251 9.40273e-06 DU -0.25516 0.00235362 DUDX -1469.84 -25.4558 11.6262 PRESSURE: 3795 -4171.19 -32.7624 -62.594 -32.7624 -4282.02 -5.27325 -62.594 -5.27325 -3733.59 GPRESSURE: 3795 -4153.4 -32.0483 -58.79 -29.935 -4262.12 -5.30292 -60.193 -9.31145 -3714.93 ENERGY: 3795 3231.3474 4039.4110 5584.0546 12.7158 -111278.9606 5063.8196 0.0000 0.0000 0.0000 -93347.6122 0.0000 -93347.6122 -93347.6122 0.0000 -4062.2647 -4043.4812 369451.9076 -4062.2647 -4043.4812 LINE MINIMIZER BRACKET: DX 0.000366251 9.40273e-07 DU -0.25516 0.00235309 DUDX -1469.84 -25.4558 -21.7521 PRESSURE: 3796 -4171.21 -32.7624 -62.5914 -32.7624 -4282.03 -5.27519 -62.5914 -5.27519 -3733.61 GPRESSURE: 3796 -4153.4 -32.0505 -58.7885 -29.9359 -4262.12 -5.3047 -60.1909 -9.31222 -3714.94 ENERGY: 3796 3231.3517 4039.4164 5584.0546 12.7159 -111278.9727 5063.8196 0.0000 0.0000 0.0000 -93347.6146 0.0000 -93347.6146 -93347.6146 0.0000 -4062.2812 -4043.4857 369451.9076 -4062.2812 -4043.4857 LINE MINIMIZER REDUCING GRADIENT FROM 3778.52 TO 3.77852 PRESSURE: 3797 -4155.58 -31.6758 -60.8755 -31.6758 -4264.19 -4.86218 -60.8755 -4.86218 -3721.9 GPRESSURE: 3797 -4152.7 -32.6234 -59.0557 -31.5324 -4260.06 -4.58419 -60.5726 -8.99081 -3718.88 ENERGY: 3797 3224.7560 4037.8024 5584.0236 12.7249 -111272.5277 5063.8586 0.0000 0.0000 0.0000 -93349.3623 0.0000 -93349.3623 -93349.3623 0.0000 -4047.2239 -4043.8783 369451.9076 -4047.2239 -4043.8783 PRESSURE: 3798 -4140.36 -30.6583 -59.1904 -30.6583 -4246.75 -4.46644 -59.1904 -4.46644 -3710.54 GPRESSURE: 3798 -4152.02 -33.2454 -59.35 -33.1774 -4257.98 -3.88087 -60.9778 -8.6867 -3722.8 ENERGY: 3798 3218.9765 4036.5612 5584.0019 12.7392 -111266.0666 5063.9767 0.0000 0.0000 0.0000 -93349.8110 0.0000 -93349.8110 -93349.8110 0.0000 -4032.5509 -4044.2672 369451.9076 -4032.5509 -4044.2672 PRESSURE: 3799 -4111.15 -28.7291 -55.8235 -28.7291 -4213.28 -3.68917 -55.8235 -3.68917 -3689.1 GPRESSURE: 3799 -4150.75 -34.5349 -59.9299 -36.516 -4254 -2.47418 -61.7715 -8.08219 -3730.82 ENERGY: 3799 3209.8613 4035.1961 5583.9867 12.7842 -111253.2397 5064.4491 0.0000 0.0000 0.0000 -93346.9623 0.0000 -93346.9623 -93346.9623 0.0000 -4004.5098 -4045.1888 369451.9076 -4004.5098 -4045.1888 LINE MINIMIZER BRACKET: DX 0.000637439 0.00127488 DU -0.448693 2.84867 DUDX -1767.25 241.171 4250.02 PRESSURE: 3800 -4142.27 -30.7953 -59.4062 -30.7953 -4248.95 -4.51084 -59.4062 -4.51084 -3711.96 GPRESSURE: 3800 -4152.1 -33.1742 -59.3131 -32.976 -4258.24 -3.96473 -60.9271 -8.71979 -3722.28 TIMING: 3800 CPU: 42.6118, 0.0109358/step Wall: 42.6118, 0.0109358/step, 0.000607544 hours remaining, 3833.906250 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: 3800 3219.6685 4036.6988 5584.0042 12.7371 -111266.8831 5063.9573 0.0000 0.0000 0.0000 -93349.8172 0.0000 -93349.8172 -93349.8172 0.0000 -4034.3926 -4044.2084 369451.9076 -4034.3926 -4044.2084 LINE MINIMIZER BRACKET: DX 0.000556106 8.13335e-05 DU -0.454933 0.00624 DUDX -1767.25 -14.9085 241.171 PRESSURE: 3801 -4142.08 -30.7841 -59.3863 -30.7841 -4248.73 -4.50851 -59.3863 -4.50851 -3711.82 GPRESSURE: 3801 -4152.09 -33.1834 -59.3184 -32.9983 -4258.22 -3.95877 -60.9336 -8.71851 -3722.34 ENERGY: 3801 3219.5987 4036.6848 5584.0039 12.7373 -111266.8025 5063.9592 0.0000 0.0000 0.0000 -93349.8186 0.0000 -93349.8186 -93349.8186 0.0000 -4034.2092 -4044.2152 369451.9076 -4034.2092 -4044.2152 LINE MINIMIZER BRACKET: DX 8.13335e-06 7.32001e-05 DU -0.00136617 0.00760618 DUDX -14.9085 10.7006 241.171 PRESSURE: 3802 -4142.1 -30.7854 -59.3884 -30.7854 -4248.75 -4.50902 -59.3884 -4.50902 -3711.83 GPRESSURE: 3802 -4152.09 -33.1826 -59.3181 -32.9962 -4258.22 -3.95971 -60.933 -8.71889 -3722.33 ENERGY: 3802 3219.6057 4036.6862 5584.0039 12.7373 -111266.8107 5063.9590 0.0000 0.0000 0.0000 -93349.8186 0.0000 -93349.8186 -93349.8186 0.0000 -4034.2276 -4044.2147 369451.9076 -4034.2276 -4044.2147 LINE MINIMIZER BRACKET: DX 8.13335e-07 7.32001e-05 DU -7.5573e-06 0.00760618 DUDX 8.1396 10.7006 241.171 PRESSURE: 3803 -4142.08 -30.7841 -59.3863 -30.7841 -4248.73 -4.50851 -59.3863 -4.50851 -3711.82 GPRESSURE: 3803 -4152.09 -33.1834 -59.3184 -32.9983 -4258.22 -3.95877 -60.9336 -8.71851 -3722.34 ENERGY: 3803 3219.5987 4036.6848 5584.0039 12.7373 -111266.8025 5063.9592 0.0000 0.0000 0.0000 -93349.8186 0.0000 -93349.8186 -93349.8186 0.0000 -4034.2092 -4044.2152 369451.9076 -4034.2092 -4044.2152 LINE MINIMIZER REDUCING GRADIENT FROM 3815.78 TO 3.81578 PRESSURE: 3804 -4154.01 -32.1752 -59.3969 -32.1752 -4261.15 -6.56011 -59.3969 -6.56011 -3721.33 GPRESSURE: 3804 -4153.78 -33.9234 -60.3573 -34.0134 -4261.99 -4.98166 -61.3239 -8.76462 -3723.73 ENERGY: 3804 3223.0428 4040.7730 5583.9763 12.7345 -111276.0974 5064.1506 0.0000 0.0000 0.0000 -93351.4202 0.0000 -93351.4202 -93351.4202 0.0000 -4045.4969 -4046.4991 369451.9076 -4045.4969 -4046.4991 PRESSURE: 3805 -4166.37 -33.6269 -59.444 -33.6269 -4274.1 -8.65158 -59.444 -8.65158 -3731.33 GPRESSURE: 3805 -4155.49 -34.6921 -61.4236 -35.0512 -4265.84 -6.03308 -61.7411 -8.83622 -3725.23 ENERGY: 3805 3227.4042 4045.2236 5583.9558 12.7367 -111285.4514 5064.4230 0.0000 0.0000 0.0000 -93351.7081 0.0000 -93351.7081 -93351.7081 0.0000 -4057.2678 -4048.8540 369451.9076 -4057.2678 -4048.8540 PRESSURE: 3806 -4192.23 -36.5143 -59.5542 -36.5143 -4301.31 -12.8959 -59.5542 -12.8959 -3752.44 GPRESSURE: 3806 -4158.82 -36.1101 -63.5564 -37.0136 -4273.5 -8.15257 -62.5611 -9.00549 -3728.2 ENERGY: 3806 3238.8833 4055.2105 5583.9365 12.7557 -111304.0832 5065.2094 0.0000 0.0000 0.0000 -93348.0878 0.0000 -93348.0878 -93348.0878 0.0000 -4081.9962 -4053.5085 369451.9076 -4081.9962 -4053.5085 LINE MINIMIZER BRACKET: DX 0.00060058 0.00120116 DU -0.287891 3.62031 DUDX -1538.78 738.722 5295.95 PRESSURE: 3807 -4162.59 -33.1731 -59.4426 -33.1731 -4270.12 -8.00478 -59.4426 -8.00478 -3728.27 GPRESSURE: 3807 -4154.97 -34.4487 -61.1128 -34.7285 -4264.66 -5.70317 -61.6288 -8.80318 -3724.79 ENERGY: 3807 3225.9847 4043.8358 5583.9613 12.7355 -111282.6195 5064.3319 0.0000 0.0000 0.0000 -93351.7704 0.0000 -93351.7704 -93351.7704 0.0000 -4053.6586 -4048.1437 369451.9076 -4053.6586 -4048.1437 LINE MINIMIZER BRACKET: DX 0.000418464 0.000182115 DU -0.350185 0.0622936 DUDX -1538.78 48.1122 738.722 PRESSURE: 3808 -4161.72 -33.0725 -59.4319 -33.0725 -4269.21 -7.85905 -59.4319 -7.85905 -3727.58 GPRESSURE: 3808 -4154.86 -34.3963 -61.0308 -34.6567 -4264.39 -5.63016 -61.5932 -8.79796 -3724.7 ENERGY: 3808 3225.6705 4043.5216 5583.9626 12.7353 -111281.9708 5064.3120 0.0000 0.0000 0.0000 -93351.7688 0.0000 -93351.7688 -93351.7688 0.0000 -4052.8369 -4047.9831 369451.9076 -4052.8369 -4047.9831 LINE MINIMIZER BRACKET: DX 4.18464e-05 0.000182115 DU -0.00155904 0.0622936 DUDX -110.6 48.1122 738.722 PRESSURE: 3809 -4162.34 -33.1464 -59.4402 -33.1464 -4269.87 -7.96159 -59.4402 -7.96159 -3728.08 GPRESSURE: 3809 -4154.94 -34.4357 -61.0901 -34.7096 -4264.6 -5.68052 -61.6195 -8.79959 -3724.77 ENERGY: 3809 3225.8957 4043.7471 5583.9616 12.7354 -111282.4410 5064.3262 0.0000 0.0000 0.0000 -93351.7749 0.0000 -93351.7749 -93351.7749 0.0000 -4053.4314 -4048.1031 369451.9076 -4053.4314 -4048.1031 LINE MINIMIZER BRACKET: DX 3.00545e-05 1.1792e-05 DU -0.00613261 0.00457357 DUDX -110.6 3.3886 48.1122 LINE MINIMIZER REDUCING GRADIENT FROM 3154.3 TO 3.1543 PRESSURE: 3810 -4177.19 -31.6416 -60.784 -31.6416 -4282.34 -8.24704 -60.784 -8.24704 -3740.09 GPRESSURE: 3810 -4158.93 -31.5639 -61.121 -31.8653 -4264.88 -5.53839 -61.5595 -7.56668 -3723.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 3230.5117 4049.3853 5583.9035 12.7472 -111294.6395 5064.7702 0.0000 0.0000 0.0000 -93353.3216 0.0000 -93353.3216 -93353.3216 0.0000 -4066.5370 -4049.2178 369451.9076 -4066.5370 -4049.2178 PRESSURE: 3811 -4192.3 -30.1016 -62.1536 -30.1016 -4295.06 -8.53783 -62.1536 -8.53783 -3752.36 GPRESSURE: 3811 -4162.85 -28.6402 -61.1754 -28.9669 -4265.07 -5.39913 -61.5173 -6.33772 -3722.87 ENERGY: 3811 3235.7692 4055.2900 5583.8520 12.7629 -111306.7702 5065.2795 0.0000 0.0000 0.0000 -93353.8166 0.0000 -93353.8166 -93353.8166 0.0000 -4079.9067 -4050.2603 369451.9076 -4079.9067 -4050.2603 PRESSURE: 3812 -4223.67 -27.1351 -64.816 -27.1351 -4321.64 -9.18795 -64.816 -9.18795 -3777.96 GPRESSURE: 3812 -4170.79 -22.8449 -61.1872 -23.2288 -4265.52 -5.18256 -61.3368 -3.94578 -3721 ENERGY: 3812 3248.2103 4067.8987 5583.7688 12.8056 -111331.1312 5066.4936 0.0000 0.0000 0.0000 -93351.9542 0.0000 -93351.9542 -93351.9542 0.0000 -4107.7566 -4052.4370 369451.9076 -4107.7566 -4052.4370 LINE MINIMIZER BRACKET: DX 0.000630212 0.00126042 DU -0.494927 1.86234 DUDX -1605.91 -57.5509 3040.01 PRESSURE: 3813 -4195.36 -29.7936 -62.4054 -29.7936 -4297.67 -8.60003 -62.4054 -8.60003 -3754.86 GPRESSURE: 3813 -4163.63 -28.0534 -61.1622 -28.3844 -4265.12 -5.37446 -61.4865 -6.09598 -3722.68 ENERGY: 3813 3236.8978 4056.5029 5583.8425 12.7665 -111309.2051 5065.3892 0.0000 0.0000 0.0000 -93353.8063 0.0000 -93353.8063 -93353.8063 0.0000 -4082.6302 -4050.4773 369451.9076 -4082.6302 -4050.4773 LINE MINIMIZER BRACKET: DX 0.000630212 0.000126042 DU -0.494927 0.0102507 DUDX -1605.91 -57.5509 252.156 PRESSURE: 3814 -4192.94 -30.0418 -62.2051 -30.0418 -4295.6 -8.54311 -62.2051 -8.54311 -3752.89 GPRESSURE: 3814 -4163.02 -28.5225 -61.1717 -28.8503 -4265.08 -5.38642 -61.5101 -6.28082 -3722.85 ENERGY: 3814 3236.0009 4055.5404 5583.8500 12.7636 -111307.2835 5065.3020 0.0000 0.0000 0.0000 -93353.8265 0.0000 -93353.8265 -93353.8265 0.0000 -4080.4791 -4050.3144 369451.9076 -4080.4791 -4050.3144 LINE MINIMIZER BRACKET: DX 2.61159e-05 9.99265e-05 DU -0.00992911 0.0201798 DUDX -57.5509 6.62901 252.156 PRESSURE: 3815 -4192.88 -30.0463 -62.2027 -30.0463 -4295.55 -8.53963 -62.2027 -8.53963 -3752.85 GPRESSURE: 3815 -4163 -28.5328 -61.1747 -28.8604 -4265.08 -5.38473 -61.5135 -6.28358 -3722.86 ENERGY: 3815 3235.9777 4055.5154 5583.8502 12.7635 -111307.2351 5065.2998 0.0000 0.0000 0.0000 -93353.8285 0.0000 -93353.8285 -93353.8285 0.0000 -4080.4249 -4050.3121 369451.9076 -4080.4249 -4050.3121 LINE MINIMIZER BRACKET: DX 2.35043e-05 2.61159e-06 DU -0.0119141 0.00198496 DUDX -57.5509 0.211524 6.62901 LINE MINIMIZER REDUCING GRADIENT FROM 3185.82 TO 3.18582 PRESSURE: 3816 -4172.84 -31.4085 -61.3872 -31.4085 -4277.22 -7.11368 -61.3872 -7.11368 -3739.68 GPRESSURE: 3816 -4161.94 -30.6873 -61.6806 -31.0969 -4265.21 -4.44564 -62.2097 -4.48578 -3726.17 ENERGY: 3816 3229.0760 4057.8251 5583.8239 12.7888 -111303.9553 5065.2576 0.0000 0.0000 0.0000 -93355.1839 0.0000 -93355.1839 -93355.1839 0.0000 -4063.2489 -4051.1087 369451.9076 -4063.2489 -4051.1087 PRESSURE: 3817 -4153.24 -32.8411 -60.5546 -32.8411 -4259.19 -5.68943 -60.5546 -5.68943 -3726.84 GPRESSURE: 3817 -4161.01 -32.8997 -62.1623 -33.3951 -4265.32 -3.50834 -62.878 -2.69288 -3729.52 ENERGY: 3817 3222.9142 4060.3631 5583.8044 12.8192 -111300.6985 5065.2765 0.0000 0.0000 0.0000 -93355.5211 0.0000 -93355.5211 -93355.5211 0.0000 -4046.4231 -4051.9475 369451.9076 -4046.4231 -4051.9475 PRESSURE: 3818 -4115.06 -35.7912 -58.8341 -35.7912 -4224.13 -2.84381 -58.8341 -2.84381 -3702.2 GPRESSURE: 3818 -4159.24 -37.3657 -63.0544 -38.0336 -4265.6 -1.65565 -64.1364 0.88024 -3736.35 ENERGY: 3818 3212.8095 4066.1237 5583.7858 12.8954 -111294.2292 5065.4971 0.0000 0.0000 0.0000 -93353.1177 0.0000 -93353.1177 -93353.1177 0.0000 -4013.7976 -4053.7309 369451.9076 -4013.7976 -4053.7309 LINE MINIMIZER BRACKET: DX 0.000590959 0.00118192 DU -0.337226 2.40338 DUDX -1439.78 305.445 3794.35 PRESSURE: 3819 -4156.64 -32.5809 -60.7214 -32.5809 -4262.31 -5.91515 -60.7214 -5.91515 -3729.04 GPRESSURE: 3819 -4161.17 -32.5037 -62.1018 -32.9839 -4265.3 -3.64911 -62.7854 -2.98336 -3728.92 ENERGY: 3819 3223.9351 4059.9043 5583.8073 12.8135 -111301.2617 5065.2688 0.0000 0.0000 0.0000 -93355.5327 0.0000 -93355.5327 -93355.5327 0.0000 -4049.3281 -4051.7956 369451.9076 -4049.3281 -4051.7956 LINE MINIMIZER BRACKET: DX 0.000487941 0.000103018 DU -0.348854 0.0116284 DUDX -1439.78 1.23838 305.445 LINE MINIMIZER REDUCING GRADIENT FROM 3329.71 TO 3.32971 PRESSURE: 3820 -4133.42 -29.066 -59.6836 -29.066 -4238.14 -6.57006 -59.6836 -6.57006 -3699.28 GPRESSURE: 3820 -4159.21 -30.2802 -62.4065 -30.9303 -4263.19 -5.61763 -63.0754 -4.54421 -3721.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 3216.0827 4059.8234 5583.7822 12.8248 -111294.2393 5064.8002 0.0000 0.0000 0.0000 -93356.9260 0.0000 -93356.9260 -93356.9260 0.0000 -4023.6115 -4047.8810 369451.9076 -4023.6115 -4047.8810 PRESSURE: 3821 -4110.49 -25.5664 -58.6593 -25.5664 -4214.14 -7.20941 -58.6593 -7.20941 -3669.74 GPRESSURE: 3821 -4157.23 -28.0529 -62.7152 -28.8785 -4260.93 -7.56627 -63.3676 -6.08257 -3713.51 ENERGY: 3821 3208.9809 4059.9685 5583.7646 12.8422 -111287.1203 5064.3891 0.0000 0.0000 0.0000 -93357.1751 0.0000 -93357.1751 -93357.1751 0.0000 -3998.1225 -4043.8892 369451.9076 -3998.1225 -4043.8892 PRESSURE: 3822 -4065.85 -18.5921 -56.6965 -18.5921 -4167.38 -8.50763 -56.6965 -8.50763 -3611.78 GPRESSURE: 3822 -4153.55 -23.5707 -63.3742 -24.7475 -4256.69 -11.4892 -63.9853 -9.18097 -3698.28 ENERGY: 3822 3197.0289 4060.9358 5583.7521 12.8949 -111273.0778 5063.7386 0.0000 0.0000 0.0000 -93354.7275 0.0000 -93354.7275 -93354.7275 0.0000 -3948.3358 -4036.1751 369451.9076 -3948.3358 -4036.1751 LINE MINIMIZER BRACKET: DX 0.000556641 0.00111328 DU -0.249114 2.44759 DUDX -1465.34 398.417 4124.11 PRESSURE: 3823 -4115.86 -26.3881 -58.9008 -26.3881 -4219.74 -7.05983 -58.9008 -7.05983 -3676.66 GPRESSURE: 3823 -4157.7 -28.5765 -62.6454 -29.3602 -4261.44 -7.10883 -63.3005 -5.72182 -3715.32 ENERGY: 3823 3210.5857 4059.9140 5583.7681 12.8376 -111288.7913 5064.4808 0.0000 0.0000 0.0000 -93357.2052 0.0000 -93357.2052 -93357.2052 0.0000 -4004.0895 -4044.8215 369451.9076 -4004.0895 -4044.8215 LINE MINIMIZER BRACKET: DX 0.00042556 0.000131081 DU -0.279257 0.0301435 DUDX -1465.34 -40.4162 398.417 PRESSURE: 3824 -4115.32 -26.3032 -58.8777 -26.3032 -4219.19 -7.07362 -58.8777 -7.07362 -3675.97 GPRESSURE: 3824 -4157.65 -28.5218 -62.6538 -29.3093 -4261.4 -7.15368 -63.3083 -5.75692 -3715.14 ENERGY: 3824 3210.4233 4059.9189 5583.7677 12.8380 -111288.6248 5064.4714 0.0000 0.0000 0.0000 -93357.2055 0.0000 -93357.2055 -93357.2055 0.0000 -4003.4928 -4044.7290 369451.9076 -4003.4928 -4044.7290 LINE MINIMIZER BRACKET: DX 1.31081e-05 0.000117973 DU -0.000247689 0.0303912 DUDX -40.4162 3.46598 398.417 PRESSURE: 3825 -4115.38 -26.3107 -58.8796 -26.3107 -4219.24 -7.07133 -58.8796 -7.07133 -3676.04 GPRESSURE: 3825 -4157.66 -28.5261 -62.6526 -29.3134 -4261.4 -7.14838 -63.3071 -5.75242 -3715.16 ENERGY: 3825 3210.4395 4059.9184 5583.7677 12.8380 -111288.6421 5064.4724 0.0000 0.0000 0.0000 -93357.2061 0.0000 -93357.2061 -93357.2061 0.0000 -4003.5530 -4044.7389 369451.9076 -4003.5530 -4044.7389 LINE MINIMIZER BRACKET: DX 1.17973e-05 1.31081e-06 DU -0.000856724 0.000609035 DUDX -40.4162 -0.919068 3.46598 LINE MINIMIZER REDUCING GRADIENT FROM 3139.04 TO 3.13904 PRESSURE: 3826 -4123.98 -27.296 -61.525 -27.296 -4228.48 -5.5413 -61.525 -5.5413 -3685.25 GPRESSURE: 3826 -4157.73 -29.1798 -63.6172 -29.9794 -4262.05 -5.81987 -64.324 -4.43403 -3716.04 ENERGY: 3826 3213.4981 4060.1612 5583.7631 12.8403 -111293.4170 5064.5472 0.0000 0.0000 0.0000 -93358.6070 0.0000 -93358.6070 -93358.6070 0.0000 -4012.5694 -4045.2709 369451.9076 -4012.5694 -4045.2709 PRESSURE: 3827 -4132.86 -28.2893 -64.1758 -28.2893 -4238.02 -4.07549 -64.1758 -4.07549 -3694.58 GPRESSURE: 3827 -4157.79 -29.8311 -64.5767 -30.6465 -4262.72 -4.55375 -65.3316 -3.18089 -3716.78 ENERGY: 3827 3217.0567 4060.6173 5583.7642 12.8457 -111298.1524 5064.6727 0.0000 0.0000 0.0000 -93359.1957 0.0000 -93359.1957 -93359.1957 0.0000 -4021.8202 -4045.7636 369451.9076 -4021.8202 -4045.7636 PRESSURE: 3828 -4151.56 -30.2378 -69.5065 -30.2378 -4257.94 -1.06325 -69.5065 -1.06325 -3714.12 GPRESSURE: 3828 -4158.01 -31.0791 -66.4762 -31.9217 -4264.09 -1.94349 -67.3278 -0.598139 -3718.35 ENERGY: 3828 3225.6762 4062.1693 5583.7839 12.8655 -111307.6740 5065.0752 0.0000 0.0000 0.0000 -93358.1039 0.0000 -93358.1039 -93358.1039 0.0000 -4041.2031 -4046.8149 369451.9076 -4041.2031 -4046.8149 LINE MINIMIZER BRACKET: DX 0.000553964 0.00110793 DU -0.588707 1.09187 DUDX -1758.65 -377.4 2388.41 PRESSURE: 3829 -4135.39 -28.5774 -64.9237 -28.5774 -4240.69 -3.64953 -64.9237 -3.64953 -3697.23 GPRESSURE: 3829 -4157.83 -30.0248 -64.8535 -30.842 -4262.89 -4.18402 -65.6209 -2.81417 -3717 ENERGY: 3829 3218.1306 4060.7813 5583.7656 12.8477 -111299.4682 5064.7163 0.0000 0.0000 0.0000 -93359.2266 0.0000 -93359.2266 -93359.2266 0.0000 -4024.4354 -4045.9066 369451.9076 -4024.4354 -4045.9066 LINE MINIMIZER BRACKET: DX 0.000153397 0.00095453 DU -0.0308634 1.12273 DUDX -377.4 5.31364 2388.41 PRESSURE: 3830 -4135.14 -28.5503 -64.8531 -28.5503 -4240.42 -3.68868 -64.8531 -3.68868 -3696.96 GPRESSURE: 3830 -4157.83 -30.0074 -64.83 -30.8242 -4262.87 -4.21739 -65.5957 -2.84798 -3716.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 3218.0215 4060.7642 5583.7654 12.8475 -111299.3382 5064.7118 0.0000 0.0000 0.0000 -93359.2278 0.0000 -93359.2278 -93359.2278 0.0000 -4024.1745 -4045.8940 369451.9076 -4024.1745 -4045.8940 LINE MINIMIZER BRACKET: DX 0.000138058 1.53397e-05 DU -0.0320336 0.00117028 DUDX -377.4 -32.9743 5.31364 PRESSURE: 3831 -4135.18 -28.5528 -64.866 -28.5528 -4240.46 -3.68565 -64.866 -3.68565 -3697 GPRESSURE: 3831 -4157.83 -30.0086 -64.836 -30.8253 -4262.88 -4.21534 -65.6019 -2.84593 -3716.98 ENERGY: 3831 3218.0379 4060.7668 5583.7654 12.8475 -111299.3578 5064.7125 0.0000 0.0000 0.0000 -93359.2277 0.0000 -93359.2277 -93359.2277 0.0000 -4024.2139 -4045.8959 369451.9076 -4024.2139 -4045.8959 LINE MINIMIZER BRACKET: DX 0.000138058 2.31464e-06 DU -0.0320336 0.000100525 DUDX -377.4 -32.9743 -27.1985 PRESSURE: 3832 -4135.14 -28.5503 -64.8531 -28.5503 -4240.42 -3.68868 -64.8531 -3.68868 -3696.96 GPRESSURE: 3832 -4157.83 -30.0074 -64.83 -30.8242 -4262.87 -4.21739 -65.5957 -2.84799 -3716.98 ENERGY: 3832 3218.0215 4060.7642 5583.7654 12.8475 -111299.3382 5064.7118 0.0000 0.0000 0.0000 -93359.2278 0.0000 -93359.2278 -93359.2278 0.0000 -4024.1745 -4045.8940 369451.9076 -4024.1745 -4045.8940 LINE MINIMIZER REDUCING GRADIENT FROM 2838.14 TO 2.83814 PRESSURE: 3833 -4153.41 -30.3794 -64.8023 -30.3794 -4262.01 -3.12053 -64.8023 -3.12053 -3718.94 GPRESSURE: 3833 -4157.76 -30.7318 -64.1767 -31.6515 -4265.3 -4.31554 -64.9467 -2.75456 -3721.07 ENERGY: 3833 3224.4584 4059.7505 5583.7515 12.8292 -111306.5007 5065.2489 0.0000 0.0000 0.0000 -93360.4622 0.0000 -93360.4622 -93360.4622 0.0000 -4044.7865 -4048.0427 369451.9076 -4044.7865 -4048.0427 PRESSURE: 3834 -4171.8 -32.2411 -64.7751 -32.2411 -4283.82 -2.48767 -64.7751 -2.48767 -3741.16 GPRESSURE: 3834 -4157.57 -31.4825 -63.5363 -32.5092 -4267.7 -4.34381 -64.3082 -2.5962 -3725.19 ENERGY: 3834 3231.4161 4058.9394 5583.7437 12.8154 -111313.6130 5065.8276 0.0000 0.0000 0.0000 -93360.8707 0.0000 -93360.8707 -93360.8707 0.0000 -4065.5910 -4050.1541 369451.9076 -4065.5910 -4050.1541 PRESSURE: 3835 -4209.55 -36.0239 -64.7334 -36.0239 -4328.28 -1.37185 -64.7334 -1.37185 -3786.33 GPRESSURE: 3835 -4157.5 -33.0444 -62.2423 -34.2837 -4272.67 -4.55398 -63.0078 -2.42735 -3733.48 ENERGY: 3835 3246.8955 4057.9254 5583.7470 12.8018 -111327.9511 5067.1100 0.0000 0.0000 0.0000 -93359.4714 0.0000 -93359.4714 -93359.4714 0.0000 -4108.0533 -4054.5494 369451.9076 -4108.0533 -4054.5494 LINE MINIMIZER BRACKET: DX 0.000560415 0.00112083 DU -0.40849 1.39932 DUDX -1464.16 -89.1125 2664.56 PRESSURE: 3836 -4175.53 -32.6221 -64.7605 -32.6221 -4288.23 -2.37372 -64.7605 -2.37372 -3745.65 GPRESSURE: 3836 -4157.56 -31.6414 -63.3995 -32.6893 -4268.21 -4.36292 -64.1686 -2.57669 -3726.03 ENERGY: 3836 3232.8701 4058.8015 5583.7429 12.8133 -111315.0550 5065.9484 0.0000 0.0000 0.0000 -93360.8788 0.0000 -93360.8788 -93360.8788 0.0000 -4069.8018 -4050.5993 369451.9076 -4069.8018 -4050.5993 LINE MINIMIZER BRACKET: DX 0.000112083 0.00100875 DU -0.00812591 1.40744 DUDX -89.1125 186.004 2664.56 PRESSURE: 3837 -4174.18 -32.49 -64.7616 -32.49 -4286.64 -2.41006 -64.7616 -2.41006 -3744.04 GPRESSURE: 3837 -4157.56 -31.5891 -63.4439 -32.6295 -4268.02 -4.3514 -64.2144 -2.57943 -3725.73 ENERGY: 3837 3232.3446 4058.8502 5583.7432 12.8140 -111314.5352 5065.9047 0.0000 0.0000 0.0000 -93360.8784 0.0000 -93360.8784 -93360.8784 0.0000 -4068.2846 -4050.4380 369451.9076 -4068.2846 -4050.4380 LINE MINIMIZER BRACKET: DX 4.03242e-05 0.00100875 DU -0.000430198 1.40744 DUDX 87.027 186.004 2664.56 PRESSURE: 3838 -4175.53 -32.6221 -64.7605 -32.6221 -4288.23 -2.37372 -64.7605 -2.37372 -3745.65 GPRESSURE: 3838 -4157.56 -31.6414 -63.3995 -32.6893 -4268.21 -4.36293 -64.1686 -2.57668 -3726.03 ENERGY: 3838 3232.8701 4058.8015 5583.7429 12.8133 -111315.0550 5065.9484 0.0000 0.0000 0.0000 -93360.8788 0.0000 -93360.8788 -93360.8788 0.0000 -4069.8018 -4050.5993 369451.9076 -4069.8018 -4050.5993 LINE MINIMIZER REDUCING GRADIENT FROM 3076.02 TO 3.07602 PRESSURE: 3839 -4173.48 -31.9255 -63.2998 -31.9255 -4285.92 -1.11805 -63.2998 -1.11805 -3740.06 GPRESSURE: 3839 -4156.74 -31.5945 -62.9038 -33.0245 -4267.94 -4.38936 -63.387 -2.85729 -3722.95 ENERGY: 3839 3231.9937 4054.4466 5583.7153 12.7822 -111310.8693 5065.8839 0.0000 0.0000 0.0000 -93362.0475 0.0000 -93362.0475 -93362.0475 0.0000 -4066.4865 -4049.2083 369451.9076 -4066.4865 -4049.2083 PRESSURE: 3840 -4171.73 -31.261 -61.8338 -31.261 -4283.82 0.168869 -61.8338 0.168869 -3734.71 GPRESSURE: 3840 -4155.96 -31.5775 -62.4003 -33.3863 -4267.63 -4.37594 -62.5979 -3.10041 -3719.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 3231.6210 4050.3219 5583.6934 12.7566 -111306.6687 5065.8621 0.0000 0.0000 0.0000 -93362.4138 0.0000 -93362.4138 -93362.4138 0.0000 -4063.4188 -4047.8169 369451.9076 -4063.4188 -4047.8169 PRESSURE: 3841 -4169.07 -29.9982 -58.9114 -29.9982 -4280.56 2.69781 -58.9114 2.69781 -3724.95 GPRESSURE: 3841 -4154.52 -31.5855 -61.3899 -34.152 -4267.17 -4.39872 -61.0069 -3.62026 -3713.91 ENERGY: 3841 3232.3872 4042.7616 5583.6670 12.7215 -111298.3802 5065.9467 0.0000 0.0000 0.0000 -93360.8962 0.0000 -93360.8962 -93360.8962 0.0000 -4058.1908 -4045.1993 369451.9076 -4058.1908 -4045.1993 LINE MINIMIZER BRACKET: DX 0.000500297 0.00100059 DU -0.366233 1.51754 DUDX -1509 57.4882 3189.56 PRESSURE: 3842 -4171.9 -31.3218 -61.987 -31.3218 -4284.03 0.0487157 -61.987 0.0487157 -3735.24 GPRESSURE: 3842 -4156.05 -31.574 -62.4576 -33.3454 -4267.67 -4.3696 -62.6833 -3.0671 -3720.17 ENERGY: 3842 3231.6356 4050.7240 5583.6954 12.7589 -111307.0970 5065.8623 0.0000 0.0000 0.0000 -93362.4208 0.0000 -93362.4208 -93362.4208 0.0000 -4063.7223 -4047.9637 369451.9076 -4063.7223 -4047.9637 LINE MINIMIZER BRACKET: DX 0.000450267 5.00297e-05 DU -0.37328 0.0070469 DUDX -1509 -99.1752 57.4882 PRESSURE: 3843 -4171.87 -31.3135 -61.9574 -31.3135 -4283.99 0.0713993 -61.9574 0.0713993 -3735.12 GPRESSURE: 3843 -4156.04 -31.5789 -62.4482 -33.3581 -4267.66 -4.37278 -62.668 -3.07656 -3720.1 ENERGY: 3843 3231.6321 4050.6408 5583.6949 12.7584 -111307.0093 5065.8623 0.0000 0.0000 0.0000 -93362.4207 0.0000 -93362.4207 -93362.4207 0.0000 -4063.6601 -4047.9342 369451.9076 -4063.6601 -4047.9342 LINE MINIMIZER BRACKET: DX 0.000450267 1.03356e-05 DU -0.37328 9.30181e-05 DUDX -1509 -99.1752 -66.8192 PRESSURE: 3844 -4171.9 -31.3218 -61.987 -31.3218 -4284.03 0.0487152 -61.987 0.0487152 -3735.24 GPRESSURE: 3844 -4156.05 -31.574 -62.4576 -33.3454 -4267.67 -4.3696 -62.6833 -3.06711 -3720.17 ENERGY: 3844 3231.6356 4050.7240 5583.6954 12.7589 -111307.0970 5065.8623 0.0000 0.0000 0.0000 -93362.4208 0.0000 -93362.4208 -93362.4208 0.0000 -4063.7223 -4047.9637 369451.9076 -4063.7223 -4047.9637 LINE MINIMIZER REDUCING GRADIENT FROM 2893.62 TO 2.89362 PRESSURE: 3845 -4158.8 -30.043 -61.9916 -30.043 -4267.87 -1.26492 -61.9916 -1.26492 -3721.19 GPRESSURE: 3845 -4156.64 -30.536 -62.7777 -32.4768 -4265.58 -4.73081 -62.545 -3.8579 -3719.74 ENERGY: 3845 3225.6277 4046.2540 5583.6799 12.7443 -111297.4010 5065.4891 0.0000 0.0000 0.0000 -93363.6060 0.0000 -93363.6060 -93363.6060 0.0000 -4049.2887 -4047.3188 369451.9076 -4049.2887 -4047.3188 PRESSURE: 3846 -4146.01 -28.8164 -61.9526 -28.8164 -4251.95 -2.63161 -61.9526 -2.63161 -3707.41 GPRESSURE: 3846 -4157.31 -29.5455 -63.0454 -31.6556 -4263.49 -5.14901 -62.3499 -4.70355 -3719.37 ENERGY: 3846 3220.1064 4041.9740 5583.6699 12.7333 -111287.7372 5065.1524 0.0000 0.0000 0.0000 -93364.1012 0.0000 -93364.1012 -93364.1012 0.0000 -4035.1236 -4046.7244 369451.9076 -4035.1236 -4046.7244 PRESSURE: 3847 -4120.93 -26.2297 -61.9115 -26.2297 -4220.7 -5.2937 -61.9115 -5.2937 -3680.5 GPRESSURE: 3847 -4158.54 -27.4222 -63.5976 -29.8703 -4259.26 -5.91608 -61.9727 -6.32297 -3718.64 ENERGY: 3847 3210.5225 4033.9843 5583.6667 12.7219 -111268.2960 5064.5893 0.0000 0.0000 0.0000 -93362.8114 0.0000 -93362.8114 -93362.8114 0.0000 -4007.3773 -4045.4782 369451.9076 -4007.3773 -4045.4782 LINE MINIMIZER BRACKET: DX 0.00052764 0.00105528 DU -0.495164 1.28975 DUDX -1528.98 -164.858 2562.79 PRESSURE: 3848 -4143.47 -28.5396 -61.9763 -28.5396 -4248.8 -2.89662 -61.9763 -2.89662 -3704.7 GPRESSURE: 3848 -4157.45 -29.3146 -63.1288 -31.4603 -4263.08 -5.22396 -62.3426 -4.86416 -3719.31 ENERGY: 3848 3219.0605 4041.1408 5583.6686 12.7315 -111285.8085 5065.0895 0.0000 0.0000 0.0000 -93364.1177 0.0000 -93364.1177 -93364.1177 0.0000 -4032.3230 -4046.6130 369451.9076 -4032.3230 -4046.6130 LINE MINIMIZER BRACKET: DX 0.000105528 0.000949752 DU -0.0164695 1.30622 DUDX -164.858 107.952 2562.79 PRESSURE: 3849 -4144 -28.5957 -61.9726 -28.5957 -4249.45 -2.84153 -61.9726 -2.84153 -3705.25 GPRESSURE: 3849 -4157.42 -29.3611 -63.1131 -31.4999 -4263.17 -5.20783 -62.3458 -4.82994 -3719.33 ENERGY: 3849 3219.2728 4041.3105 5583.6688 12.7318 -111286.2066 5065.1022 0.0000 0.0000 0.0000 -93364.1204 0.0000 -93364.1204 -93364.1204 0.0000 -4032.8987 -4046.6394 369451.9076 -4032.8987 -4046.6394 LINE MINIMIZER BRACKET: DX 8.3954e-05 2.1574e-05 DU -0.0192264 0.00275691 DUDX -164.858 52.1906 107.952 PRESSURE: 3850 -4144.19 -28.6158 -61.9698 -28.6158 -4249.69 -2.82125 -61.9698 -2.82125 -3705.46 GPRESSURE: 3850 -4157.41 -29.3773 -63.1057 -31.5134 -4263.19 -5.20262 -62.3454 -4.81804 -3719.32 TIMING: 3850 CPU: 43.152, 0.0108049/step Wall: 43.152, 0.0108049/step, 0.000450206 hours remaining, 3833.906250 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: 3850 3219.3556 4041.3766 5583.6689 12.7320 -111286.3547 5065.1072 0.0000 0.0000 0.0000 -93364.1143 0.0000 -93364.1143 -93364.1143 0.0000 -4033.1157 -4046.6428 369451.9076 -4033.1157 -4046.6428 LINE MINIMIZER BRACKET: DX 8.3954e-06 2.1574e-05 DU -0.0060942 0.00275691 DUDX 30.4784 52.1906 107.952 PRESSURE: 3851 -4144 -28.5957 -61.9726 -28.5957 -4249.45 -2.84153 -61.9726 -2.84153 -3705.25 GPRESSURE: 3851 -4157.42 -29.3611 -63.1131 -31.4999 -4263.17 -5.20783 -62.3458 -4.82994 -3719.33 ENERGY: 3851 3219.2728 4041.3105 5583.6688 12.7318 -111286.2066 5065.1022 0.0000 0.0000 0.0000 -93364.1204 0.0000 -93364.1204 -93364.1204 0.0000 -4032.8987 -4046.6394 369451.9076 -4032.8987 -4046.6394 LINE MINIMIZER REDUCING GRADIENT FROM 2687.18 TO 2.68718 PRESSURE: 3852 -4149.69 -29.9018 -62.2509 -29.9018 -4257.7 -2.8634 -62.2509 -2.8634 -3710.81 GPRESSURE: 3852 -4157.12 -30.1507 -63.0326 -32.2704 -4265.3 -5.01108 -62.3576 -5.15624 -3718.93 ENERGY: 3852 3221.4067 4040.4672 5583.6336 12.7331 -111288.9566 5065.4888 0.0000 0.0000 0.0000 -93365.2271 0.0000 -93365.2271 -93365.2271 0.0000 -4039.4018 -4047.1184 369451.9076 -4039.4018 -4047.1184 PRESSURE: 3853 -4155.56 -31.1894 -62.4944 -31.1894 -4266.12 -2.94185 -62.4944 -2.94185 -3716.5 GPRESSURE: 3853 -4156.8 -30.917 -62.9116 -33.0144 -4267.41 -4.87199 -62.3298 -5.53957 -3718.48 ENERGY: 3853 3223.9084 4039.7609 5583.6019 12.7367 -111291.6590 5065.9068 0.0000 0.0000 0.0000 -93365.7443 0.0000 -93365.7443 -93365.7443 0.0000 -4046.0624 -4047.5620 369451.9076 -4046.0624 -4047.5620 PRESSURE: 3854 -4168.15 -33.7526 -63.0551 -33.7526 -4283.75 -3.08045 -63.0551 -3.08045 -3728.61 GPRESSURE: 3854 -4156.43 -32.4207 -62.72 -34.4769 -4271.8 -4.58954 -62.3271 -6.29923 -3717.73 ENERGY: 3854 3230.0152 4038.7592 5583.5489 12.7509 -111297.2215 5066.8375 0.0000 0.0000 0.0000 -93365.3098 0.0000 -93365.3098 -93365.3098 0.0000 -4060.1697 -4048.6572 369451.9076 -4060.1697 -4048.6572 LINE MINIMIZER BRACKET: DX 0.000512895 0.00102579 DU -0.517223 0.434568 DUDX -1633.99 -580.293 1528.5 PRESSURE: 3855 -4159.12 -31.931 -62.6427 -31.931 -4271.11 -2.97424 -62.6427 -2.97424 -3719.95 GPRESSURE: 3855 -4156.7 -31.3536 -62.8459 -33.44 -4268.65 -4.7798 -62.3181 -5.75017 -3718.28 ENERGY: 3855 3225.5221 4039.4151 5583.5852 12.7399 -111293.2723 5066.1627 0.0000 0.0000 0.0000 -93365.8473 0.0000 -93365.8473 -93365.8473 0.0000 -4050.0604 -4047.8781 369451.9076 -4050.0604 -4047.8781 LINE MINIMIZER BRACKET: DX 0.000296463 0.000729327 DU -0.102951 0.537518 DUDX -580.293 28.9546 1528.5 PRESSURE: 3856 -4158.77 -31.8612 -62.6293 -31.8612 -4270.61 -2.96428 -62.6293 -2.96428 -3719.61 GPRESSURE: 3856 -4156.71 -31.3142 -62.8538 -33.4015 -4268.53 -4.78234 -62.321 -5.72178 -3718.31 ENERGY: 3856 3225.3552 4039.4477 5583.5868 12.7395 -111293.1164 5066.1367 0.0000 0.0000 0.0000 -93365.8506 0.0000 -93365.8506 -93365.8506 0.0000 -4049.6632 -4047.8522 369451.9076 -4049.6632 -4047.8522 LINE MINIMIZER BRACKET: DX 0.000266816 2.96463e-05 DU -0.106251 0.00330083 DUDX -580.293 -31.9988 28.9546 PRESSURE: 3857 -4158.8 -31.8684 -62.6299 -31.8684 -4270.67 -2.96656 -62.6299 -2.96656 -3719.65 GPRESSURE: 3857 -4156.71 -31.3181 -62.8522 -33.4051 -4268.54 -4.78321 -62.32 -5.72626 -3718.31 ENERGY: 3857 3225.3737 4039.4440 5583.5866 12.7395 -111293.1314 5066.1396 0.0000 0.0000 0.0000 -93365.8480 0.0000 -93365.8480 -93365.8480 0.0000 -4049.7051 -4047.8527 369451.9076 -4049.7051 -4047.8527 LINE MINIMIZER BRACKET: DX 0.000266816 3.30909e-06 DU -0.106251 0.00261661 DUDX -580.293 -31.9988 -25.1998 PRESSURE: 3858 -4158.77 -31.8612 -62.6293 -31.8612 -4270.61 -2.96428 -62.6293 -2.96428 -3719.61 GPRESSURE: 3858 -4156.71 -31.3142 -62.8538 -33.4015 -4268.53 -4.78234 -62.321 -5.72179 -3718.31 ENERGY: 3858 3225.3552 4039.4477 5583.5868 12.7395 -111293.1164 5066.1367 0.0000 0.0000 0.0000 -93365.8506 0.0000 -93365.8506 -93365.8506 0.0000 -4049.6632 -4047.8522 369451.9076 -4049.6632 -4047.8522 LINE MINIMIZER REDUCING GRADIENT FROM 2819.18 TO 2.81918 PRESSURE: 3859 -4176.2 -32.0163 -63.0788 -32.0163 -4286.19 -2.47798 -63.0788 -2.47798 -3736.52 GPRESSURE: 3859 -4159.97 -31.141 -62.6891 -33.2667 -4269.1 -3.82004 -62.1737 -4.9423 -3720.99 ENERGY: 3859 3230.8211 4041.8464 5583.5420 12.7476 -111302.5622 5066.6381 0.0000 0.0000 0.0000 -93366.9669 0.0000 -93366.9669 -93366.9669 0.0000 -4066.3040 -4050.0189 369451.9076 -4066.3040 -4050.0189 PRESSURE: 3860 -4193.86 -32.2047 -63.5142 -32.2047 -4302.03 -2.00049 -63.5142 -2.00049 -3753.63 GPRESSURE: 3860 -4163.25 -30.9969 -62.4985 -33.1597 -4269.73 -2.86988 -62.0023 -4.17483 -3723.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 3236.6616 4044.3712 5583.5014 12.7589 -111312.0327 5067.1682 0.0000 0.0000 0.0000 -93367.5715 0.0000 -93367.5715 -93367.5715 0.0000 -4083.1765 -4052.2249 369451.9076 -4083.1765 -4052.2249 PRESSURE: 3861 -4229.74 -32.5771 -64.3357 -32.5771 -4334.18 -1.07312 -64.3357 -1.07312 -3788.52 GPRESSURE: 3861 -4169.81 -30.6982 -62.0547 -32.9356 -4270.87 -0.995737 -61.5861 -2.66675 -3729.19 ENERGY: 3861 3249.4671 4049.7988 5583.4331 12.7910 -111330.9190 5068.3146 0.0000 0.0000 0.0000 -93367.1143 0.0000 -93367.1143 -93367.1143 0.0000 -4117.4809 -4056.6209 369451.9076 -4117.4809 -4056.6209 LINE MINIMIZER BRACKET: DX 0.000492369 0.000984738 DU -0.60452 0.45717 DUDX -1736.24 -652.347 1518.21 PRESSURE: 3862 -4204.25 -32.3019 -63.728 -32.3019 -4311.31 -1.70227 -63.728 -1.70227 -3763.7 GPRESSURE: 3862 -4165.15 -30.8989 -62.3459 -33.0846 -4270.02 -2.29289 -61.8581 -3.70692 -3725.25 ENERGY: 3862 3240.2472 4045.9045 5583.4797 12.7670 -111317.5254 5067.4911 0.0000 0.0000 0.0000 -93367.6359 0.0000 -93367.6359 -93367.6359 0.0000 -4093.0869 -4053.4765 369451.9076 -4093.0869 -4053.4765 LINE MINIMIZER BRACKET: DX 0.000287654 0.000697084 DU -0.0644476 0.521617 DUDX -652.347 -18.6792 1518.21 PRESSURE: 3863 -4206.76 -32.3349 -63.7991 -32.3349 -4313.55 -1.6318 -63.7991 -1.6318 -3766.15 GPRESSURE: 3863 -4165.6 -30.8843 -62.3277 -33.0757 -4270.09 -2.15464 -61.8424 -3.59609 -3725.63 ENERGY: 3863 3241.1353 4046.2826 5583.4747 12.7691 -111318.8460 5067.5709 0.0000 0.0000 0.0000 -93367.6134 0.0000 -93367.6134 -93367.6134 0.0000 -4095.4881 -4053.7696 369451.9076 -4095.4881 -4053.7696 LINE MINIMIZER BRACKET: DX 0.000287654 6.97084e-05 DU -0.0644476 0.0224633 DUDX -652.347 -18.6792 134.872 PRESSURE: 3864 -4204.51 -32.3034 -63.7321 -32.3034 -4311.54 -1.69356 -63.7321 -1.69356 -3763.94 GPRESSURE: 3864 -4165.2 -30.8961 -62.3407 -33.0816 -4270.04 -2.27761 -61.8535 -3.69414 -3725.29 ENERGY: 3864 3240.3356 4045.9422 5583.4792 12.7672 -111317.6607 5067.4991 0.0000 0.0000 0.0000 -93367.6374 0.0000 -93367.6374 -93367.6374 0.0000 -4093.3302 -4053.5091 369451.9076 -4093.3302 -4053.5091 LINE MINIMIZER BRACKET: DX 6.97084e-06 6.27375e-05 DU -0.00148169 0.023945 DUDX -18.6792 -3.32491 134.872 PRESSURE: 3865 -4204.74 -32.3057 -63.737 -32.3057 -4311.74 -1.68907 -63.737 -1.68907 -3764.17 GPRESSURE: 3865 -4165.25 -30.8938 -62.3378 -33.0801 -4270.04 -2.26718 -61.8506 -3.68604 -3725.32 ENERGY: 3865 3240.4153 4045.9762 5583.4787 12.7674 -111317.7812 5067.5062 0.0000 0.0000 0.0000 -93367.6373 0.0000 -93367.6373 -93367.6373 0.0000 -4093.5479 -4053.5371 369451.9076 -4093.5479 -4053.5371 LINE MINIMIZER BRACKET: DX 6.97084e-06 6.27375e-06 DU -0.00148169 4.31384e-05 DUDX -18.6792 -3.32491 10.496 PRESSURE: 3866 -4204.55 -32.3042 -63.7308 -32.3042 -4311.57 -1.69513 -63.7308 -1.69513 -3763.98 GPRESSURE: 3866 -4165.21 -30.8959 -62.3381 -33.0819 -4270.04 -2.27825 -61.8512 -3.69497 -3725.3 ENERGY: 3866 3240.3486 4045.9478 5583.4791 12.7672 -111317.6815 5067.5002 0.0000 0.0000 0.0000 -93367.6385 0.0000 -93367.6385 -93367.6385 0.0000 -4093.3669 -4053.5148 369451.9076 -4093.3669 -4053.5148 LINE MINIMIZER BRACKET: DX 1.02244e-06 5.25131e-06 DU -0.00114678 0.00118992 DUDX -3.32491 -1.06958 10.496 LINE MINIMIZER REDUCING GRADIENT FROM 3483.03 TO 3.48303 PRESSURE: 3867 -4195.8 -32.1938 -63.6402 -32.1938 -4302.88 -3.17318 -63.6402 -3.17318 -3756.97 GPRESSURE: 3867 -4162.84 -31.3075 -62.1653 -33.4011 -4266.75 -2.46223 -61.3691 -4.00943 -3724.36 ENERGY: 3867 3237.8800 4047.6743 5583.4141 12.7766 -111318.2365 5067.6581 0.0000 0.0000 0.0000 -93368.8334 0.0000 -93368.8334 -93368.8334 0.0000 -4085.2172 -4051.3186 369451.9076 -4085.2172 -4051.3186 PRESSURE: 3868 -4187.34 -32.0931 -63.5781 -32.0931 -4294.46 -4.59114 -63.5781 -4.59114 -3750.24 GPRESSURE: 3868 -4160.54 -31.7205 -62.0142 -33.7217 -4263.51 -2.58967 -60.9057 -4.26971 -3723.48 ENERGY: 3868 3235.8235 4049.5506 5583.3531 12.7886 -111318.8271 5067.8485 0.0000 0.0000 0.0000 -93369.4629 0.0000 -93369.4629 -93369.4629 0.0000 -4077.3485 -4049.1773 369451.9076 -4077.3485 -4049.1773 PRESSURE: 3869 -4171.19 -31.8135 -63.3895 -31.8135 -4278.38 -7.4273 -63.3895 -7.4273 -3737.42 GPRESSURE: 3869 -4156.01 -32.458 -61.6147 -34.2741 -4257.07 -2.85809 -59.8941 -4.78943 -3721.7 ENERGY: 3869 3232.9465 4053.7529 5583.2430 12.8198 -111319.9949 5068.3280 0.0000 0.0000 0.0000 -93368.9047 0.0000 -93368.9047 -93368.9047 0.0000 -4062.3276 -4044.9246 369451.9076 -4062.3276 -4044.9246 LINE MINIMIZER BRACKET: DX 0.000431058 0.000862115 DU -0.629587 0.558296 DUDX -2100.52 -717.647 2050.41 PRESSURE: 3870 -4182.98 -32.0226 -63.5063 -32.0226 -4290.11 -5.35202 -63.5063 -5.35202 -3746.72 GPRESSURE: 3870 -4159.32 -31.9198 -61.8895 -33.8738 -4261.78 -2.67316 -60.6222 -4.42022 -3722.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 3234.9077 4050.5970 5583.3226 12.7958 -111319.1016 5067.9617 0.0000 0.0000 0.0000 -93369.5169 0.0000 -93369.5169 -93369.5169 0.0000 -4073.2723 -4048.0198 369451.9076 -4073.2723 -4048.0198 LINE MINIMIZER BRACKET: DX 0.000226589 0.000635526 DU -0.0539047 0.612201 DUDX -717.647 9.61584 2050.41 PRESSURE: 3871 -4183.42 -32.0314 -63.5154 -32.0314 -4290.55 -5.27877 -63.5154 -5.27877 -3747.07 GPRESSURE: 3871 -4159.45 -31.9014 -61.9037 -33.86 -4261.96 -2.66778 -60.6524 -4.40781 -3723.01 ENERGY: 3871 3234.9941 4050.4905 5583.3256 12.7950 -111319.0766 5067.9500 0.0000 0.0000 0.0000 -93369.5213 0.0000 -93369.5213 -93369.5213 0.0000 -4073.6794 -4048.1383 369451.9076 -4073.6794 -4048.1383 LINE MINIMIZER BRACKET: DX 0.00020393 2.26589e-05 DU -0.0583813 0.00447661 DUDX -717.647 -63.1458 9.61584 PRESSURE: 3872 -4183.38 -32.0276 -63.5166 -32.0276 -4290.49 -5.28945 -63.5166 -5.28945 -3747.02 GPRESSURE: 3872 -4159.44 -31.9007 -61.904 -33.8589 -4261.93 -2.6702 -60.6512 -4.41123 -3723 ENERGY: 3872 3234.9836 4050.5033 5583.3252 12.7951 -111319.0790 5067.9514 0.0000 0.0000 0.0000 -93369.5203 0.0000 -93369.5203 -93369.5203 0.0000 -4073.6295 -4048.1234 369451.9076 -4073.6295 -4048.1234 LINE MINIMIZER BRACKET: DX 0.00020393 2.74406e-06 DU -0.0583813 0.00103377 DUDX -717.647 -63.1458 -54.3407 PRESSURE: 3873 -4183.42 -32.0314 -63.5154 -32.0314 -4290.55 -5.27877 -63.5154 -5.27877 -3747.07 GPRESSURE: 3873 -4159.45 -31.9014 -61.9037 -33.86 -4261.96 -2.66778 -60.6524 -4.40781 -3723.01 ENERGY: 3873 3234.9941 4050.4905 5583.3256 12.7950 -111319.0766 5067.9500 0.0000 0.0000 0.0000 -93369.5213 0.0000 -93369.5213 -93369.5213 0.0000 -4073.6794 -4048.1383 369451.9076 -4073.6794 -4048.1383 LINE MINIMIZER REDUCING GRADIENT FROM 3340.61 TO 3.34061 PRESSURE: 3874 -4162.18 -33.1308 -63.6123 -33.1308 -4271.18 -5.58202 -63.6123 -5.58202 -3723.79 GPRESSURE: 3874 -4159.48 -33.444 -62.5182 -35.4379 -4265.1 -3.27383 -61.2347 -5.27338 -3721.49 ENERGY: 3874 3226.7169 4051.3521 5583.2537 12.8089 -111312.9164 5068.1033 0.0000 0.0000 0.0000 -93370.6816 0.0000 -93370.6816 -93370.6816 0.0000 -4052.3875 -4048.6883 369451.9076 -4052.3875 -4048.6883 PRESSURE: 3875 -4141.19 -34.2635 -63.6672 -34.2635 -4252.04 -5.87079 -63.6672 -5.87079 -3700.73 GPRESSURE: 3875 -4159.54 -35.0195 -63.0872 -37.0453 -4268.24 -3.86624 -61.7707 -6.12654 -3719.97 ENERGY: 3875 3218.8933 4052.3693 5583.1859 12.8253 -111306.7447 5068.2863 0.0000 0.0000 0.0000 -93371.1845 0.0000 -93371.1845 -93371.1845 0.0000 -4031.3217 -4049.2493 369451.9076 -4031.3217 -4049.2493 PRESSURE: 3876 -4099.82 -36.5667 -63.7851 -36.5667 -4214.55 -6.39273 -63.7851 -6.39273 -3655.2 GPRESSURE: 3876 -4159.62 -38.203 -64.2337 -40.2875 -4274.63 -5.01127 -62.8435 -7.77694 -3716.88 ENERGY: 3876 3204.6070 4054.8705 5583.0626 12.8660 -111294.3533 5068.7427 0.0000 0.0000 0.0000 -93370.2045 0.0000 -93370.2045 -93370.2045 0.0000 -3989.8546 -4050.3761 369451.9076 -3989.8546 -4050.3761 LINE MINIMIZER BRACKET: DX 0.000438268 0.000876536 DU -0.502959 0.980016 DUDX -1880.15 -419.484 2504.79 PRESSURE: 3877 -4135.48 -34.5572 -63.6808 -34.5572 -4246.86 -5.95121 -63.6808 -5.95121 -3694.45 GPRESSURE: 3877 -4159.53 -35.4322 -63.2415 -37.466 -4269.09 -4.03027 -61.9149 -6.36187 -3719.53 ENERGY: 3877 3216.8376 4052.6738 5583.1681 12.8302 -111305.0437 5068.3414 0.0000 0.0000 0.0000 -93371.1925 0.0000 -93371.1925 -93371.1925 0.0000 -4025.5979 -4049.3862 369451.9076 -4025.5979 -4049.3862 LINE MINIMIZER BRACKET: DX 0.000119572 0.000756964 DU -0.00792387 0.98794 DUDX -419.484 -20.7264 2504.79 PRESSURE: 3878 -4131.89 -34.7606 -63.6932 -34.7606 -4243.59 -6.00899 -63.6932 -6.00899 -3690.49 GPRESSURE: 3878 -4159.55 -35.7115 -63.3444 -37.7499 -4269.64 -4.14062 -62.0098 -6.51634 -3719.26 ENERGY: 3878 3215.5536 4052.8726 5583.1570 12.8334 -111303.9729 5068.3775 0.0000 0.0000 0.0000 -93371.1787 0.0000 -93371.1787 -93371.1787 0.0000 -4021.9898 -4049.4812 369451.9076 -4021.9898 -4049.4812 LINE MINIMIZER BRACKET: DX 0.000119572 7.56964e-05 DU -0.00792387 0.0137444 DUDX -419.484 -20.7264 231.697 PRESSURE: 3879 -4135.12 -34.5767 -63.6868 -34.5767 -4246.54 -5.95864 -63.6868 -5.95864 -3694.05 GPRESSURE: 3879 -4159.54 -35.4594 -63.2568 -37.4939 -4269.15 -4.04293 -61.929 -6.3787 -3719.51 ENERGY: 3879 3216.7086 4052.6935 5583.1670 12.8305 -111304.9368 5068.3450 0.0000 0.0000 0.0000 -93371.1922 0.0000 -93371.1922 -93371.1922 0.0000 -4025.2370 -4049.3960 369451.9076 -4025.2370 -4049.3960 LINE MINIMIZER BRACKET: DX 0.000119572 7.56964e-06 DU -0.00792387 0.000262344 DUDX -419.484 -20.7264 4.49582 PRESSURE: 3880 -4135.41 -34.5601 -63.6798 -34.5601 -4246.8 -5.95287 -63.6798 -5.95287 -3694.38 GPRESSURE: 3880 -4159.54 -35.4364 -63.2423 -37.4705 -4269.1 -4.03283 -61.9154 -6.36551 -3719.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 3216.8134 4052.6775 5583.1679 12.8303 -111305.0245 5068.3421 0.0000 0.0000 0.0000 -93371.1933 0.0000 -93371.1933 -93371.1933 0.0000 -4025.5312 -4049.3889 369451.9076 -4025.5312 -4049.3889 LINE MINIMIZER BRACKET: DX 1.41641e-06 6.15324e-06 DU -0.000813463 0.00107581 DUDX -20.7264 -16.0067 4.49582 PRESSURE: 3881 -4135.39 -34.5618 -63.68 -34.5618 -4246.78 -5.95501 -63.68 -5.95501 -3694.35 GPRESSURE: 3881 -4159.54 -35.4387 -63.2433 -37.473 -4269.11 -4.03544 -61.9165 -6.3683 -3719.53 ENERGY: 3881 3216.8030 4052.6791 5583.1678 12.8303 -111305.0170 5068.3424 0.0000 0.0000 0.0000 -93371.1944 0.0000 -93371.1944 -93371.1944 0.0000 -4025.5032 -4049.3909 369451.9076 -4025.5032 -4049.3909 LINE MINIMIZER BRACKET: DX 6.15324e-07 5.53791e-06 DU -0.00116169 0.0022375 DUDX -16.0067 -13.9582 4.49582 PRESSURE: 3882 -4135.36 -34.5633 -63.6801 -34.5633 -4246.75 -5.9554 -63.6801 -5.9554 -3694.32 GPRESSURE: 3882 -4159.54 -35.4407 -63.244 -37.475 -4269.11 -4.03619 -61.9172 -6.3694 -3719.53 ENERGY: 3882 3216.7935 4052.6806 5583.1678 12.8303 -111305.0092 5068.3426 0.0000 0.0000 0.0000 -93371.1945 0.0000 -93371.1945 -93371.1945 0.0000 -4025.4768 -4049.3916 369451.9076 -4025.4768 -4049.3916 LINE MINIMIZER BRACKET: DX 5.53791e-07 4.98412e-06 DU -2.19978e-05 0.0022595 DUDX -13.9582 -12.1118 4.49582 PRESSURE: 3883 -4135.34 -34.564 -63.6794 -34.564 -4246.73 -5.95623 -63.6794 -5.95623 -3694.29 GPRESSURE: 3883 -4159.54 -35.4419 -63.2438 -37.4763 -4269.12 -4.03745 -61.917 -6.37084 -3719.53 ENERGY: 3883 3216.7850 4052.6818 5583.1677 12.8304 -111305.0031 5068.3429 0.0000 0.0000 0.0000 -93371.1953 0.0000 -93371.1953 -93371.1953 0.0000 -4025.4539 -4049.3932 369451.9076 -4025.4539 -4049.3932 LINE MINIMIZER BRACKET: DX 4.98412e-07 4.48571e-06 DU -0.0008578 0.0031173 DUDX -12.1118 -10.4479 4.49582 PRESSURE: 3884 -4135.32 -34.5651 -63.6795 -34.5651 -4246.71 -5.95653 -63.6795 -5.95653 -3694.27 GPRESSURE: 3884 -4159.54 -35.4435 -63.2444 -37.4779 -4269.12 -4.03805 -61.9176 -6.37172 -3719.52 ENERGY: 3884 3216.7774 4052.6830 5583.1676 12.8304 -111304.9967 5068.3431 0.0000 0.0000 0.0000 -93371.1953 0.0000 -93371.1953 -93371.1953 0.0000 -4025.4325 -4049.3938 369451.9076 -4025.4325 -4049.3938 LINE MINIMIZER BRACKET: DX 4.98412e-07 4.48571e-07 DU -0.0008578 5.33236e-05 DUDX -12.1118 -10.4479 -8.95202 PRESSURE: 3885 -4135.34 -34.564 -63.6794 -34.564 -4246.73 -5.95623 -63.6794 -5.95623 -3694.29 GPRESSURE: 3885 -4159.54 -35.4419 -63.2438 -37.4763 -4269.12 -4.03745 -61.917 -6.37084 -3719.53 ENERGY: 3885 3216.7850 4052.6818 5583.1677 12.8304 -111305.0031 5068.3429 0.0000 0.0000 0.0000 -93371.1953 0.0000 -93371.1953 -93371.1953 0.0000 -4025.4539 -4049.3932 369451.9076 -4025.4539 -4049.3932 LINE MINIMIZER REDUCING GRADIENT FROM 2672.37 TO 2.67237 PRESSURE: 3886 -4134.58 -33.5416 -62.8985 -33.5416 -4239.79 -5.43239 -62.8985 -5.43239 -3693.12 GPRESSURE: 3886 -4159.76 -33.4702 -62.1102 -35.7154 -4264.57 -4.38462 -60.9624 -6.28903 -3718.54 ENERGY: 3886 3216.0886 4054.3864 5583.1372 12.8235 -111307.2765 5068.6625 0.0000 0.0000 0.0000 -93372.1783 0.0000 -93372.1783 -93372.1783 0.0000 -4022.4958 -4047.6235 369451.9076 -4022.4958 -4047.6235 PRESSURE: 3887 -4134.08 -32.5624 -62.1048 -32.5624 -4233.01 -4.91244 -62.1048 -4.91244 -3692.04 GPRESSURE: 3887 -4160.07 -31.5386 -60.9588 -33.9987 -4260.01 -4.7389 -59.9965 -6.20898 -3717.48 ENERGY: 3887 3215.7866 4056.2194 5583.1109 12.8208 -111309.5233 5069.0025 0.0000 0.0000 0.0000 -93372.5829 0.0000 -93372.5829 -93372.5829 0.0000 -4019.7073 -4045.8526 369451.9076 -4019.7073 -4045.8526 PRESSURE: 3888 -4133.79 -30.4897 -60.5208 -30.4897 -4220.18 -3.99563 -60.5208 -3.99563 -3690.61 GPRESSURE: 3888 -4160.89 -27.5458 -58.6608 -30.4266 -4251.1 -5.56338 -58.0678 -6.17365 -3715.59 ENERGY: 3888 3216.3673 4060.2712 5583.0710 12.8278 -111314.1515 5069.7447 0.0000 0.0000 0.0000 -93371.8694 0.0000 -93371.8694 -93371.8694 0.0000 -4014.8633 -4042.5281 369451.9076 -4014.8633 -4042.5281 LINE MINIMIZER BRACKET: DX 0.000471971 0.000943943 DU -0.40455 0.713447 DUDX -1513.14 -353.138 1969.68 PRESSURE: 3889 -4133.98 -32.2441 -61.8592 -32.2441 -4230.89 -4.77753 -61.8592 -4.77753 -3691.74 GPRESSURE: 3889 -4160.2 -30.9159 -60.6004 -33.4428 -4258.56 -4.8808 -59.6954 -6.21464 -3717.15 ENERGY: 3889 3215.7734 4056.8301 5583.1034 12.8208 -111310.2463 5069.1151 0.0000 0.0000 0.0000 -93372.6034 0.0000 -93372.6034 -93372.6034 0.0000 -4018.8686 -4045.3029 369451.9076 -4018.8686 -4045.3029 LINE MINIMIZER BRACKET: DX 0.000150295 0.000793647 DU -0.0204731 0.733921 DUDX -353.138 16.4593 1969.68 PRESSURE: 3890 -4133.98 -32.2762 -61.8827 -32.2762 -4231.1 -4.78955 -61.8827 -4.78955 -3691.77 GPRESSURE: 3890 -4160.18 -30.9788 -60.6345 -33.4983 -4258.71 -4.86541 -59.7248 -6.21232 -3717.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 3215.7729 4056.7685 5583.1042 12.8208 -111310.1744 5069.1038 0.0000 0.0000 0.0000 -93372.6043 0.0000 -93372.6043 -93372.6043 0.0000 -4018.9521 -4045.3582 369451.9076 -4018.9521 -4045.3582 LINE MINIMIZER BRACKET: DX 0.000135266 1.50295e-05 DU -0.021417 0.000943876 DUDX -353.138 -20.5003 16.4593 PRESSURE: 3891 -4133.99 -32.2745 -61.8815 -32.2745 -4231.08 -4.78816 -61.8815 -4.78816 -3691.77 GPRESSURE: 3891 -4160.19 -30.9733 -60.6324 -33.4939 -4258.69 -4.86736 -59.723 -6.21264 -3717.18 ENERGY: 3891 3215.7729 4056.7761 5583.1041 12.8208 -111310.1871 5069.1052 0.0000 0.0000 0.0000 -93372.6081 0.0000 -93372.6081 -93372.6081 0.0000 -4018.9459 -4045.3555 369451.9076 -4018.9459 -4045.3555 LINE MINIMIZER BRACKET: DX 1.84937e-06 1.31802e-05 DU -0.00376413 0.004708 DUDX -20.5003 -15.9477 16.4593 PRESSURE: 3892 -4133.99 -32.2716 -61.8796 -32.2716 -4231.06 -4.78684 -61.8796 -4.78684 -3691.77 GPRESSURE: 3892 -4160.19 -30.9678 -60.6295 -33.489 -4258.68 -4.86847 -59.7207 -6.21256 -3717.18 ENERGY: 3892 3215.7730 4056.7815 5583.1040 12.8208 -111310.1938 5069.1062 0.0000 0.0000 0.0000 -93372.6084 0.0000 -93372.6084 -93372.6084 0.0000 -4018.9389 -4045.3510 369451.9076 -4018.9389 -4045.3510 LINE MINIMIZER BRACKET: DX 1.31802e-06 1.18622e-05 DU -0.000287374 0.00499538 DUDX -15.9477 -12.707 16.4593 PRESSURE: 3893 -4133.99 -32.2664 -61.8773 -32.2664 -4231.04 -4.78515 -61.8773 -4.78515 -3691.76 GPRESSURE: 3893 -4160.19 -30.9601 -60.6265 -33.4819 -4258.66 -4.86908 -59.7179 -6.21196 -3717.18 ENERGY: 3893 3215.7730 4056.7863 5583.1040 12.8208 -111310.1978 5069.1071 0.0000 0.0000 0.0000 -93372.6066 0.0000 -93372.6066 -93372.6066 0.0000 -4018.9306 -4045.3449 369451.9076 -4018.9306 -4045.3449 LINE MINIMIZER BRACKET: DX 1.31802e-06 1.18622e-06 DU -0.000287374 0.00174903 DUDX -15.9477 -12.707 -9.79078 PRESSURE: 3894 -4133.99 -32.2716 -61.8796 -32.2716 -4231.06 -4.78684 -61.8796 -4.78684 -3691.77 GPRESSURE: 3894 -4160.19 -30.9677 -60.6295 -33.489 -4258.68 -4.86846 -59.7207 -6.21256 -3717.18 ENERGY: 3894 3215.7730 4056.7815 5583.1040 12.8208 -111310.1938 5069.1062 0.0000 0.0000 0.0000 -93372.6083 0.0000 -93372.6083 -93372.6083 0.0000 -4018.9389 -4045.3510 369451.9076 -4018.9389 -4045.3510 LINE MINIMIZER REDUCING GRADIENT FROM 2844.56 TO 2.84456 PRESSURE: 3895 -4147.75 -32.3653 -62.3463 -32.3653 -4247.29 -4.99001 -62.3463 -4.99001 -3707.37 GPRESSURE: 3895 -4160.25 -30.6605 -60.2623 -33.2929 -4261.51 -4.84823 -59.3778 -5.66596 -3718.5 ENERGY: 3895 3221.0080 4058.6981 5583.0901 12.7976 -111318.8927 5069.6445 0.0000 0.0000 0.0000 -93373.6544 0.0000 -93373.6544 -93373.6544 0.0000 -4034.1384 -4046.7539 369451.9076 -4034.1384 -4046.7539 PRESSURE: 3896 -4161.72 -32.4405 -62.7736 -32.4405 -4263.79 -5.20252 -62.7736 -5.20252 -3723.21 GPRESSURE: 3896 -4160.34 -30.3268 -59.8547 -33.074 -4264.42 -4.84064 -58.9899 -5.13624 -3719.88 ENERGY: 3896 3226.5653 4060.7355 5583.0801 12.7776 -111327.6285 5070.2031 0.0000 0.0000 0.0000 -93374.2669 0.0000 -93374.2669 -93374.2669 0.0000 -4049.5720 -4048.2121 369451.9076 -4049.5720 -4048.2121 PRESSURE: 3897 -4190.18 -32.6308 -63.6076 -32.6308 -4297.26 -5.63761 -63.6076 -5.63761 -3755.33 GPRESSURE: 3897 -4160.51 -29.6855 -59.0104 -32.6555 -4270.17 -4.84468 -58.1839 -4.0917 -3722.55 ENERGY: 3897 3238.6472 4065.1733 5583.0715 12.7471 -111345.0024 5071.3827 0.0000 0.0000 0.0000 -93373.9806 0.0000 -93373.9806 -93373.9806 0.0000 -4080.9224 -4051.0772 369451.9076 -4080.9224 -4051.0772 LINE MINIMIZER BRACKET: DX 0.000442487 0.000884974 DU -0.612465 0.286251 DUDX -1791.92 -738.072 1373.68 PRESSURE: 3898 -4171.55 -32.4918 -63.0285 -32.4918 -4275.35 -5.35866 -63.0285 -5.35866 -3734.26 GPRESSURE: 3898 -4160.42 -30.0913 -59.5276 -32.9159 -4266.42 -4.84381 -58.6751 -4.77477 -3720.78 ENERGY: 3898 3230.6192 4062.2234 5583.0753 12.7656 -111333.6737 5070.6037 0.0000 0.0000 0.0000 -93374.3865 0.0000 -93374.3865 -93374.3865 0.0000 -4060.3878 -4049.2057 369451.9076 -4060.3878 -4049.2057 LINE MINIMIZER BRACKET: DX 0.000307657 0.000577317 DU -0.119565 0.405816 DUDX -738.072 -4.51566 1373.68 PRESSURE: 3899 -4173.42 -32.5046 -63.088 -32.5046 -4277.56 -5.38983 -63.088 -5.38983 -3736.39 GPRESSURE: 3899 -4160.45 -30.0498 -59.4779 -32.8882 -4266.83 -4.8459 -58.6281 -4.70926 -3720.99 ENERGY: 3899 3231.3973 4062.5091 5583.0747 12.7635 -111334.8351 5070.6800 0.0000 0.0000 0.0000 -93374.4105 0.0000 -93374.4105 -93374.4105 0.0000 -4062.4561 -4049.4216 369451.9076 -4062.4561 -4049.4216 LINE MINIMIZER BRACKET: DX 5.77317e-05 0.000519585 DU -0.024043 0.429859 DUDX -4.51566 133.2 1373.68 PRESSURE: 3900 -4173.2 -32.4954 -63.0804 -32.4954 -4277.29 -5.39121 -63.0804 -5.39121 -3736.13 GPRESSURE: 3900 -4160.45 -30.0475 -59.4835 -32.8841 -4266.78 -4.85053 -58.6332 -4.72256 -3720.95 TIMING: 3900 CPU: 43.6965, 0.0108897/step Wall: 43.6965, 0.0108897/step, 0.000302492 hours remaining, 3833.906250 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: 3900 3231.3027 4062.4744 5583.0747 12.7637 -111334.6939 5070.6708 0.0000 0.0000 0.0000 -93374.4076 0.0000 -93374.4076 -93374.4076 0.0000 -4062.2049 -4049.3950 369451.9076 -4062.2049 -4049.3950 LINE MINIMIZER BRACKET: DX 6.99508e-06 0.000519585 DU -0.00292215 0.429859 DUDX 116.518 133.2 1373.68 PRESSURE: 3901 -4173.42 -32.5046 -63.088 -32.5046 -4277.56 -5.38983 -63.088 -5.38983 -3736.39 GPRESSURE: 3901 -4160.45 -30.0498 -59.4779 -32.8882 -4266.83 -4.8459 -58.6281 -4.70926 -3720.99 ENERGY: 3901 3231.3973 4062.5091 5583.0747 12.7635 -111334.8350 5070.6800 0.0000 0.0000 0.0000 -93374.4105 0.0000 -93374.4105 -93374.4105 0.0000 -4062.4561 -4049.4216 369451.9076 -4062.4561 -4049.4216 LINE MINIMIZER REDUCING GRADIENT FROM 3147.62 TO 3.14762 PRESSURE: 3902 -4171.66 -32.6488 -62.2923 -32.6488 -4276.18 -4.81699 -62.2923 -4.81699 -3734.01 GPRESSURE: 3902 -4159.03 -30.8691 -59.3635 -33.9314 -4265.63 -4.36304 -58.5732 -4.03712 -3719.62 ENERGY: 3902 3231.3676 4061.4375 5583.0321 12.7590 -111334.9860 5070.9981 0.0000 0.0000 0.0000 -93375.3917 0.0000 -93375.3917 -93375.3917 0.0000 -4060.6148 -4048.0899 369451.9076 -4060.6148 -4048.0899 PRESSURE: 3903 -4170.23 -32.7321 -61.4862 -32.7321 -4275.08 -4.2254 -61.4862 -4.2254 -3731.88 GPRESSURE: 3903 -4157.74 -31.6185 -59.2431 -34.9061 -4264.49 -3.86681 -58.5065 -3.3575 -3718.3 ENERGY: 3903 3231.6187 4060.4677 5582.9937 12.7577 -111335.2127 5071.3377 0.0000 0.0000 0.0000 -93376.0372 0.0000 -93376.0372 -93376.0372 0.0000 -4059.0632 -4046.8452 369451.9076 -4059.0632 -4046.8452 PRESSURE: 3904 -4167.89 -33.0216 -59.9378 -33.0216 -4273.57 -3.05475 -59.9378 -3.05475 -3728.36 GPRESSURE: 3904 -4155.07 -33.2214 -59.0638 -36.9557 -4262.31 -2.91104 -58.4481 -2.04016 -3715.82 ENERGY: 3904 3232.9638 4058.8336 5582.9293 12.7649 -111335.6791 5072.0826 0.0000 0.0000 0.0000 -93376.1048 0.0000 -93376.1048 -93376.1048 0.0000 -4056.6037 -4044.4008 369451.9076 -4056.6037 -4044.4008 PRESSURE: 3905 -4166.2 -33.6337 -56.7087 -33.6337 -4273.14 -0.584222 -56.7087 -0.584222 -3723.9 GPRESSURE: 3905 -4150.31 -36.3851 -58.5973 -40.9973 -4258.12 -0.992021 -58.196 0.627041 -3711.04 ENERGY: 3905 3239.0322 4056.7876 5582.8499 12.8182 -111336.8183 5073.8460 0.0000 0.0000 0.0000 -93371.4843 0.0000 -93371.4843 -93371.4843 0.0000 -4054.4125 -4039.8239 369451.9076 -4054.4125 -4039.8239 LINE MINIMIZER BRACKET: DX 0.000807397 0.00161479 DU -0.06766 4.62051 DUDX -1130.77 890.762 4952.27 PRESSURE: 3906 -4168.84 -32.8786 -60.6756 -32.8786 -4274.09 -3.5984 -60.6756 -3.5984 -3729.86 GPRESSURE: 3906 -4156.27 -32.4815 -59.1746 -36.0131 -4263.25 -3.35223 -58.5024 -2.64595 -3716.94 ENERGY: 3906 3232.2095 4059.5299 5582.9567 12.7600 -111335.4400 5071.7312 0.0000 0.0000 0.0000 -93376.2527 0.0000 -93376.2527 -93376.2527 0.0000 -4057.5965 -4045.4859 369451.9076 -4057.5965 -4045.4859 LINE MINIMIZER BRACKET: DX 0.000438412 0.000368985 DU -0.21551 0.14785 DUDX -1130.77 -33.8634 890.762 PRESSURE: 3907 -4168.74 -32.8914 -60.5932 -32.8914 -4274.05 -3.54709 -60.5932 -3.54709 -3729.72 GPRESSURE: 3907 -4156.15 -32.5535 -59.1548 -36.1058 -4263.17 -3.31111 -58.488 -2.58732 -3716.85 ENERGY: 3907 3232.2744 4059.4564 5582.9538 12.7604 -111335.4763 5071.7655 0.0000 0.0000 0.0000 -93376.2658 0.0000 -93376.2658 -93376.2658 0.0000 -4057.5022 -4045.3894 369451.9076 -4057.5022 -4045.3894 LINE MINIMIZER BRACKET: DX 3.68985e-05 0.000332087 DU -0.0130863 0.160936 DUDX -33.8634 58.5299 890.762 PRESSURE: 3908 -4168.75 -32.8904 -60.5981 -32.8904 -4274.05 -3.55329 -60.5981 -3.55329 -3729.73 GPRESSURE: 3908 -4156.16 -32.5465 -59.1534 -36.0969 -4263.18 -3.31606 -58.486 -2.59393 -3716.86 ENERGY: 3908 3232.2678 4059.4637 5582.9541 12.7603 -111335.4730 5071.7621 0.0000 0.0000 0.0000 -93376.2650 0.0000 -93376.2650 -93376.2650 0.0000 -4057.5120 -4045.3995 369451.9076 -4057.5120 -4045.3995 LINE MINIMIZER BRACKET: DX 3.68985e-06 0.000332087 DU -0.000756563 0.160936 DUDX 49.289 58.5299 890.762 PRESSURE: 3909 -4168.74 -32.8914 -60.5932 -32.8914 -4274.05 -3.54709 -60.5932 -3.54709 -3729.72 GPRESSURE: 3909 -4156.15 -32.5535 -59.1548 -36.1058 -4263.17 -3.31111 -58.488 -2.58732 -3716.85 ENERGY: 3909 3232.2744 4059.4564 5582.9538 12.7604 -111335.4763 5071.7655 0.0000 0.0000 0.0000 -93376.2658 0.0000 -93376.2658 -93376.2658 0.0000 -4057.5022 -4045.3894 369451.9076 -4057.5022 -4045.3894 LINE MINIMIZER REDUCING GRADIENT FROM 3363.63 TO 3.36363 PRESSURE: 3910 -4141.6 -30.9751 -58.8252 -30.9751 -4245.39 -4.57295 -58.8252 -4.57295 -3704.77 GPRESSURE: 3910 -4156.04 -31.3533 -60.241 -34.7316 -4260.42 -5.80058 -60.2566 -4.28765 -3716.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 3221.8644 4053.0249 5582.8748 12.7649 -111320.5370 5072.1371 0.0000 0.0000 0.0000 -93377.8710 0.0000 -93377.8710 -93377.8710 0.0000 -4030.5877 -4044.2471 369451.9076 -4030.5877 -4044.2471 PRESSURE: 3911 -4115.48 -29.0477 -57.0835 -29.0477 -4217.68 -5.4059 -57.0835 -5.4059 -3680.7 GPRESSURE: 3911 -4156.13 -30.1034 -61.3447 -33.3023 -4257.78 -8.12487 -62.0303 -5.82079 -3715.77 ENERGY: 3911 3213.0129 4047.0478 5582.8086 12.7765 -111305.6308 5072.5964 0.0000 0.0000 0.0000 -93377.3888 0.0000 -93377.3888 -93377.3888 0.0000 -4004.6224 -4043.2276 369451.9076 -4004.6224 -4043.2276 LINE MINIMIZER BRACKET: DX 0.000783715 0.000783715 DU -1.60521 0.482221 DUDX -3363.63 -685.777 1995.29 PRESSURE: 3912 -4134.64 -30.4861 -58.3671 -30.4861 -4238.02 -4.81437 -58.3671 -4.81437 -3698.34 GPRESSURE: 3912 -4156.06 -31.0453 -60.5339 -34.3773 -4259.73 -6.43383 -60.7266 -4.71515 -3716.14 ENERGY: 3912 3219.3804 4051.4056 5582.8561 12.7672 -111316.6148 5072.2495 0.0000 0.0000 0.0000 -93377.9560 0.0000 -93377.9560 -93377.9560 0.0000 -4023.6626 -4043.9768 369451.9076 -4023.6626 -4043.9768 LINE MINIMIZER BRACKET: DX 0.000206542 0.000577173 DU -0.0850411 0.567262 DUDX -685.777 20.2586 1995.29 PRESSURE: 3913 -4135.34 -30.5391 -58.4088 -30.5391 -4238.76 -4.80003 -58.4088 -4.80003 -3698.99 GPRESSURE: 3913 -4156.07 -31.0806 -60.5 -34.4177 -4259.81 -6.38001 -60.6756 -4.68168 -3716.16 ENERGY: 3913 3219.6239 4051.5661 5582.8579 12.7670 -111317.0159 5072.2380 0.0000 0.0000 0.0000 -93377.9630 0.0000 -93377.9630 -93377.9630 0.0000 -4024.3615 -4044.0128 369451.9076 -4024.3615 -4044.0128 LINE MINIMIZER BRACKET: DX 0.000185888 2.06542e-05 DU -0.0920281 0.00698701 DUDX -685.777 -50.3742 20.2586 PRESSURE: 3914 -4135.27 -30.5346 -58.4066 -30.5346 -4238.69 -4.79905 -58.4066 -4.79905 -3698.92 GPRESSURE: 3914 -4156.07 -31.0777 -60.5055 -34.4143 -4259.8 -6.38304 -60.6826 -4.68253 -3716.16 ENERGY: 3914 3219.5995 4051.5500 5582.8577 12.7670 -111316.9767 5072.2391 0.0000 0.0000 0.0000 -93377.9632 0.0000 -93377.9632 -93377.9632 0.0000 -4024.2925 -4044.0101 369451.9076 -4024.2925 -4044.0101 LINE MINIMIZER BRACKET: DX 2.06542e-06 1.85888e-05 DU -0.000232737 0.00721974 DUDX -50.3742 -43.3126 20.2586 PRESSURE: 3915 -4135.2 -30.5324 -58.402 -30.5324 -4238.62 -4.80137 -58.402 -4.80137 -3698.86 GPRESSURE: 3915 -4156.07 -31.0774 -60.5077 -34.4132 -4259.8 -6.38899 -60.6863 -4.68665 -3716.16 ENERGY: 3915 3219.5776 4051.5355 5582.8576 12.7670 -111316.9404 5072.2402 0.0000 0.0000 0.0000 -93377.9625 0.0000 -93377.9625 -93377.9625 0.0000 -4024.2295 -4044.0066 369451.9076 -4024.2295 -4044.0066 LINE MINIMIZER BRACKET: DX 2.06542e-06 1.85888e-06 DU -0.000232737 0.000731592 DUDX -50.3742 -43.3126 -36.9516 PRESSURE: 3916 -4135.27 -30.5346 -58.4066 -30.5346 -4238.69 -4.79905 -58.4066 -4.79905 -3698.92 GPRESSURE: 3916 -4156.07 -31.0777 -60.5054 -34.4143 -4259.8 -6.38304 -60.6825 -4.68253 -3716.16 ENERGY: 3916 3219.5995 4051.5500 5582.8577 12.7670 -111316.9767 5072.2391 0.0000 0.0000 0.0000 -93377.9632 0.0000 -93377.9632 -93377.9632 0.0000 -4024.2925 -4044.0101 369451.9076 -4024.2925 -4044.0101 LINE MINIMIZER REDUCING GRADIENT FROM 3328.12 TO 3.32812 PRESSURE: 3917 -4131.98 -31.6162 -59.0792 -31.6162 -4237.45 -4.42143 -59.0792 -4.42143 -3695.63 GPRESSURE: 3917 -4154.69 -31.4825 -61.039 -34.6377 -4259.19 -6.07407 -61.6142 -4.49386 -3713.64 ENERGY: 3917 3218.6058 4049.2138 5582.8082 12.7497 -111314.8798 5072.4452 0.0000 0.0000 0.0000 -93379.0571 0.0000 -93379.0571 -93379.0571 0.0000 -4021.6857 -4042.5049 369451.9076 -4021.6857 -4042.5049 PRESSURE: 3918 -4128.98 -32.7484 -59.7778 -32.7484 -4236.43 -4.0146 -59.7778 -4.0146 -3692.55 GPRESSURE: 3918 -4153.4 -31.9188 -61.5993 -34.8969 -4258.58 -5.74645 -62.5747 -4.27932 -3711.14 ENERGY: 3918 3217.9078 4046.9900 5582.7619 12.7351 -111312.8088 5072.6705 0.0000 0.0000 0.0000 -93379.7435 0.0000 -93379.7435 -93379.7435 0.0000 -4019.3171 -4041.0390 369451.9076 -4019.3171 -4041.0390 PRESSURE: 3919 -4123.46 -35.0077 -61.1131 -35.0077 -4234.97 -3.26008 -61.1131 -3.26008 -3687.06 GPRESSURE: 3919 -4150.71 -32.7628 -62.6517 -35.3902 -4257.36 -5.16114 -64.433 -3.9374 -3706.23 ENERGY: 3919 3217.3997 4042.8800 5582.6789 12.7133 -111308.6200 5073.1805 0.0000 0.0000 0.0000 -93379.7674 0.0000 -93379.7674 -93379.7674 0.0000 -4015.1631 -4038.0979 369451.9076 -4015.1631 -4038.0979 PRESSURE: 3920 -4115.18 -39.5727 -63.6217 -39.5727 -4234.73 -1.72694 -63.6217 -1.72694 -3678.35 GPRESSURE: 3920 -4145.67 -34.3753 -64.6163 -36.2976 -4255.16 -4.03829 -68.0065 -3.29979 -3696.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 3219.9397 4036.0084 5582.5515 12.7004 -111300.2879 5074.4497 0.0000 0.0000 0.0000 -93374.6381 0.0000 -93374.6381 -93374.6381 0.0000 -4009.4202 -4032.4001 369451.9076 -4009.4202 -4032.4001 LINE MINIMIZER BRACKET: DX 0.000785786 0.00157157 DU -0.0239132 5.12932 DUDX -1148.12 1035.14 5419.6 PRESSURE: 3921 -4125.99 -33.908 -60.4736 -33.908 -4235.55 -3.59174 -60.4736 -3.59174 -3689.63 GPRESSURE: 3921 -4151.96 -32.3531 -62.1508 -35.1543 -4257.93 -5.40699 -63.5382 -4.06635 -3708.62 ENERGY: 3921 3217.4987 4044.8202 5582.7176 12.7226 -111310.6388 5072.9228 0.0000 0.0000 0.0000 -93379.9569 0.0000 -93379.9569 -93379.9569 0.0000 -4017.0591 -4039.5037 369451.9076 -4017.0591 -4039.5037 LINE MINIMIZER BRACKET: DX 0.000404114 0.000381672 DU -0.213425 0.189512 DUDX -1148.12 -25.9959 1035.14 PRESSURE: 3922 -4125.72 -34.0171 -60.5485 -34.0171 -4235.48 -3.57229 -60.5485 -3.57229 -3689.38 GPRESSURE: 3922 -4151.83 -32.3939 -62.2117 -35.1777 -4257.86 -5.39587 -63.6387 -4.06829 -3708.39 ENERGY: 3922 3217.4762 4044.6214 5582.7136 12.7216 -111310.4364 5072.9477 0.0000 0.0000 0.0000 -93379.9560 0.0000 -93379.9560 -93379.9560 0.0000 -4016.8601 -4039.3625 369451.9076 -4016.8601 -4039.3625 LINE MINIMIZER BRACKET: DX 0.000404114 3.81672e-05 DU -0.213425 0.000947498 DUDX -1148.12 -25.9959 80.0487 PRESSURE: 3923 -4125.92 -33.9291 -60.4899 -33.9291 -4235.53 -3.58087 -60.4899 -3.58087 -3689.57 GPRESSURE: 3923 -4151.93 -32.3571 -62.1633 -35.1537 -4257.9 -5.39781 -63.5613 -4.06059 -3708.56 ENERGY: 3923 3217.4926 4044.7692 5582.7166 12.7223 -111310.5860 5072.9291 0.0000 0.0000 0.0000 -93379.9560 0.0000 -93379.9560 -93379.9560 0.0000 -4017.0070 -4039.4665 369451.9076 -4017.0070 -4039.4665 LINE MINIMIZER BRACKET: DX 0.000404114 9.76167e-06 DU -0.213425 0.000898623 DUDX -1148.12 -25.9959 1.11329 LINE MINIMIZER REDUCING GRADIENT FROM 2705.51 TO 2.70551 PRESSURE: 3924 -4167.54 -33.7941 -59.897 -33.7941 -4275.95 -3.07889 -59.897 -3.07889 -3731.75 GPRESSURE: 3924 -4156.33 -32.0636 -60.6649 -34.3777 -4260.85 -3.89559 -62.1764 -2.16071 -3717.38 ENERGY: 3924 3231.4125 4045.6042 5582.6273 12.7062 -111328.0644 5074.2579 0.0000 0.0000 0.0000 -93381.4562 0.0000 -93381.4562 -93381.4562 0.0000 -4058.4126 -4044.8511 369451.9076 -4058.4126 -4044.8511 PRESSURE: 3925 -4209.9 -33.6613 -59.236 -33.6613 -4317.07 -2.50471 -59.236 -2.50471 -3774.64 GPRESSURE: 3925 -4160.82 -31.7556 -59.1033 -33.5791 -4263.84 -2.34292 -60.7204 -0.215246 -3726.25 ENERGY: 3925 3246.4453 4046.8153 5582.5539 12.7007 -111345.5690 5075.6523 0.0000 0.0000 0.0000 -93381.4015 0.0000 -93381.4015 -93381.4015 0.0000 -4100.5359 -4050.3042 369451.9076 -4100.5359 -4050.3042 LINE MINIMIZER BRACKET: DX 0.00084599 0.00084599 DU -1.50025 0.0547948 DUDX -2705.51 -865.495 979.481 PRESSURE: 3926 -4187.17 -33.7519 -59.5982 -33.7519 -4294.99 -2.79917 -59.5982 -2.79917 -3751.59 GPRESSURE: 3926 -4158.42 -31.944 -59.9474 -34.0285 -4262.23 -3.15657 -61.5088 -1.23869 -3721.48 ENERGY: 3926 3238.2670 4046.1208 5582.5912 12.7024 -111336.2010 5074.8983 0.0000 0.0000 0.0000 -93381.6215 0.0000 -93381.6215 -93381.6215 0.0000 -4077.9155 -4047.3762 369451.9076 -4077.9155 -4047.3762 LINE MINIMIZER BRACKET: DX 0.000393544 0.000452446 DU -0.16521 0.220005 DUDX -865.495 -7.74902 979.481 PRESSURE: 3927 -4189.44 -33.7345 -59.5689 -33.7345 -4297.18 -2.7742 -59.5689 -2.7742 -3753.88 GPRESSURE: 3927 -4158.67 -31.9163 -59.8702 -33.9763 -4262.38 -3.07833 -61.4362 -1.14061 -3721.95 ENERGY: 3927 3239.0705 4046.1854 5582.5872 12.7021 -111337.1360 5074.9728 0.0000 0.0000 0.0000 -93381.6180 0.0000 -93381.6180 -93381.6180 0.0000 -4080.1666 -4047.6665 369451.9076 -4080.1666 -4047.6665 LINE MINIMIZER BRACKET: DX 0.000393544 4.52446e-05 DU -0.16521 0.00347485 DUDX -865.495 -7.74902 90.9593 PRESSURE: 3928 -4187.4 -33.7463 -59.598 -33.7463 -4295.21 -2.79843 -59.598 -2.79843 -3751.82 GPRESSURE: 3928 -4158.45 -31.9369 -59.9423 -34.0191 -4262.24 -3.15079 -61.5043 -1.23041 -3721.53 ENERGY: 3928 3238.3472 4046.1272 5582.5908 12.7023 -111336.2949 5074.9057 0.0000 0.0000 0.0000 -93381.6217 0.0000 -93381.6217 -93381.6217 0.0000 -4078.1409 -4047.4056 369451.9076 -4078.1409 -4047.4056 LINE MINIMIZER BRACKET: DX 4.52446e-06 4.07202e-05 DU -0.000279553 0.00375441 DUDX -7.74902 2.10776 90.9593 LINE MINIMIZER REDUCING GRADIENT FROM 2721.91 TO 2.72191 PRESSURE: 3929 -4189.94 -33.4429 -59.3724 -33.4429 -4299.38 -3.06792 -59.3724 -3.06792 -3754.46 GPRESSURE: 3929 -4158.42 -32.1515 -59.6143 -34.2742 -4264.1 -3.91087 -61.2516 -1.53582 -3722.98 ENERGY: 3929 3238.7827 4046.2532 5582.5334 12.7290 -111338.0612 5075.2037 0.0000 0.0000 0.0000 -93382.5592 0.0000 -93382.5592 -93382.5592 0.0000 -4081.2619 -4048.5003 369451.9076 -4081.2619 -4048.5003 PRESSURE: 3930 -4192.62 -33.1088 -59.132 -33.1088 -4303.69 -3.36497 -59.132 -3.36497 -3757.23 GPRESSURE: 3930 -4158.38 -32.3193 -59.2684 -34.4936 -4265.93 -4.70449 -60.9848 -1.87346 -3724.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 3239.4667 4046.4755 5582.4790 12.7579 -111339.7934 5075.5167 0.0000 0.0000 0.0000 -93383.0975 0.0000 -93383.0975 -93383.0975 0.0000 -4084.5129 -4049.5703 369451.9076 -4084.5129 -4049.5703 PRESSURE: 3931 -4198.61 -32.5492 -58.6794 -32.5492 -4312.96 -3.88253 -58.6794 -3.88253 -3763.45 GPRESSURE: 3931 -4158.45 -32.7411 -58.5986 -35.0171 -4269.78 -6.23165 -60.4758 -2.4889 -3727.51 ENERGY: 3931 3241.5807 4047.2092 5582.3788 12.8222 -111343.4138 5076.1891 0.0000 0.0000 0.0000 -93383.2339 0.0000 -93383.2339 -93383.2339 0.0000 -4091.6738 -4051.9109 369451.9076 -4091.6738 -4051.9109 PRESSURE: 3932 -4212.7 -31.4428 -57.8295 -31.4428 -4333.4 -4.88178 -57.8295 -4.88178 -3777.67 GPRESSURE: 3932 -4158.81 -33.5149 -57.3039 -35.9702 -4277.52 -9.30746 -59.4912 -3.75034 -3733.7 ENERGY: 3932 3248.7993 4049.8314 5582.2132 12.9764 -111350.6088 5077.7269 0.0000 0.0000 0.0000 -93379.0616 0.0000 -93379.0616 -93379.0616 0.0000 -4107.9227 -4056.6766 369451.9076 -4107.9227 -4056.6766 LINE MINIMIZER BRACKET: DX 0.000820056 0.00164011 DU -0.136366 4.17224 DUDX -971.16 782.986 4305.65 PRESSURE: 3933 -4196.11 -32.8132 -58.8698 -32.8132 -4309.06 -3.66274 -58.8698 -3.66274 -3760.83 GPRESSURE: 3933 -4158.47 -32.6029 -58.8799 -34.8375 -4268.18 -5.59231 -60.6905 -2.22605 -3726.24 ENERGY: 3933 3240.5883 4046.8599 5582.4187 12.7946 -111341.9448 5075.9042 0.0000 0.0000 0.0000 -93383.3790 0.0000 -93383.3790 -93383.3790 0.0000 -4088.6658 -4050.9647 369451.9076 -4088.6658 -4050.9647 LINE MINIMIZER BRACKET: DX 0.000481855 0.000338202 DU -0.28147 0.145104 DUDX -971.16 59.0266 782.986 PRESSURE: 3934 -4195.74 -32.8491 -58.8877 -32.8491 -4308.52 -3.63454 -58.8877 -3.63454 -3760.47 GPRESSURE: 3934 -4158.45 -32.5816 -58.91 -34.8096 -4267.96 -5.50495 -60.711 -2.19231 -3726.07 ENERGY: 3934 3240.4606 4046.8155 5582.4246 12.7908 -111341.7296 5075.8645 0.0000 0.0000 0.0000 -93383.3736 0.0000 -93383.3736 -93383.3736 0.0000 -4088.2402 -4050.8244 369451.9076 -4088.2402 -4050.8244 LINE MINIMIZER BRACKET: DX 4.81855e-05 0.000338202 DU -0.00540705 0.145104 DUDX -44.1408 59.0266 782.986 PRESSURE: 3935 -4196.04 -32.8193 -58.8747 -32.8193 -4308.97 -3.65641 -58.8747 -3.65641 -3760.77 GPRESSURE: 3935 -4158.46 -32.599 -58.8873 -34.8329 -4268.15 -5.57583 -60.6958 -2.21895 -3726.22 ENERGY: 3935 3240.5660 4046.8522 5582.4197 12.7940 -111341.9097 5075.8974 0.0000 0.0000 0.0000 -93383.3804 0.0000 -93383.3804 -93383.3804 0.0000 -4088.5944 -4050.9425 369451.9076 -4088.5944 -4050.9425 LINE MINIMIZER BRACKET: DX 3.98807e-05 8.30479e-06 DU -0.00683449 0.00142744 DUDX -44.1408 41.2633 59.0266 PRESSURE: 3936 -4196.01 -32.8221 -58.877 -32.8221 -4308.92 -3.6471 -58.877 -3.6471 -3760.74 GPRESSURE: 3936 -4158.46 -32.597 -58.8903 -34.8305 -4268.12 -5.56119 -60.6983 -2.20927 -3726.21 ENERGY: 3936 3240.5554 4046.8485 5582.4202 12.7937 -111341.8905 5075.8941 0.0000 0.0000 0.0000 -93383.3787 0.0000 -93383.3787 -93383.3787 0.0000 -4088.5576 -4050.9296 369451.9076 -4088.5576 -4050.9296 LINE MINIMIZER BRACKET: DX 3.98807e-06 8.30479e-06 DU -0.00174739 0.00142744 DUDX 32.7197 41.2633 59.0266 PRESSURE: 3937 -4196.04 -32.8193 -58.8747 -32.8193 -4308.97 -3.65641 -58.8747 -3.65641 -3760.77 GPRESSURE: 3937 -4158.46 -32.599 -58.8873 -34.8329 -4268.15 -5.57583 -60.6958 -2.21895 -3726.22 ENERGY: 3937 3240.5660 4046.8522 5582.4197 12.7940 -111341.9097 5075.8974 0.0000 0.0000 0.0000 -93383.3804 0.0000 -93383.3804 -93383.3804 0.0000 -4088.5944 -4050.9425 369451.9076 -4088.5944 -4050.9425 LINE MINIMIZER REDUCING GRADIENT FROM 3678.33 TO 3.67833 PRESSURE: 3938 -4167.74 -34.9739 -61.8015 -34.9739 -4272.62 -0.794084 -61.8015 -0.794084 -3727.01 GPRESSURE: 3938 -4157.17 -33.7349 -60.4109 -36.3183 -4259.15 -3.90136 -62.5317 -0.119274 -3719.3 ENERGY: 3938 3229.2892 4045.9733 5582.3320 12.8317 -111331.2403 5075.9049 0.0000 0.0000 0.0000 -93384.9093 0.0000 -93384.9093 -93384.9093 0.0000 -4055.7933 -4045.2088 369451.9076 -4055.7933 -4045.2088 PRESSURE: 3939 -4140.53 -37.0912 -64.661 -37.0912 -4237.3 2.10982 -64.661 2.10982 -3694.18 GPRESSURE: 3939 -4156.12 -34.7922 -61.8615 -37.7144 -4250.32 -2.22389 -64.2928 1.97878 -3712.51 ENERGY: 3939 3219.3793 4045.5980 5582.2578 12.8754 -111320.6861 5076.0009 0.0000 0.0000 0.0000 -93384.5747 0.0000 -93384.5747 -93384.5747 0.0000 -4024.0045 -4039.6490 369451.9076 -4024.0045 -4039.6490 LINE MINIMIZER BRACKET: DX 0.000690905 0.000690905 DU -1.52886 0.334611 DUDX -3678.33 -871.159 1940.89 PRESSURE: 3940 -4158.9 -35.6246 -62.719 -35.6246 -4261.12 0.144518 -62.719 0.144518 -3716.4 GPRESSURE: 3940 -4156.83 -34.0522 -60.8772 -36.7433 -4256.25 -3.35227 -63.0974 0.566374 -3717.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 3225.9556 4045.7978 5582.3067 12.8450 -111327.8407 5075.9259 0.0000 0.0000 0.0000 -93385.0097 0.0000 -93385.0097 -93385.0097 0.0000 -4045.4726 -4043.4074 369451.9076 -4045.4726 -4043.4074 LINE MINIMIZER BRACKET: DX 0.000222022 0.000468883 DU -0.100424 0.435035 DUDX -871.159 31.8973 1940.89 PRESSURE: 3941 -4159.79 -35.549 -62.6235 -35.549 -4262.27 0.0535171 -62.6235 0.0535171 -3717.46 GPRESSURE: 3941 -4156.87 -34.0096 -60.827 -36.6902 -4256.55 -3.40457 -63.0372 0.501595 -3717.36 ENERGY: 3941 3226.2826 4045.8130 5582.3091 12.8437 -111328.1872 5075.9234 0.0000 0.0000 0.0000 -93385.0154 0.0000 -93385.0154 -93385.0154 0.0000 -4046.5073 -4043.5940 369451.9076 -4046.5073 -4043.5940 LINE MINIMIZER BRACKET: DX 0.00019982 2.22022e-05 DU -0.106108 0.00568376 DUDX -871.159 -58.4305 31.8973 PRESSURE: 3942 -4159.7 -35.5578 -62.6324 -35.5578 -4262.16 0.0625158 -62.6324 0.0625158 -3717.35 GPRESSURE: 3942 -4156.87 -34.0153 -60.8316 -36.6968 -4256.52 -3.39944 -63.0427 0.50805 -3717.34 ENERGY: 3942 3226.2498 4045.8114 5582.3089 12.8438 -111328.1525 5075.9237 0.0000 0.0000 0.0000 -93385.0149 0.0000 -93385.0149 -93385.0149 0.0000 -4046.4038 -4043.5754 369451.9076 -4046.4038 -4043.5754 LINE MINIMIZER BRACKET: DX 0.00019982 2.22022e-06 DU -0.106108 0.000496932 DUDX -871.159 -58.4305 -49.3874 PRESSURE: 3943 -4159.79 -35.549 -62.6235 -35.549 -4262.27 0.0535179 -62.6235 0.0535179 -3717.46 GPRESSURE: 3943 -4156.87 -34.0096 -60.827 -36.6902 -4256.55 -3.40457 -63.0372 0.501596 -3717.36 ENERGY: 3943 3226.2826 4045.8130 5582.3091 12.8437 -111328.1872 5075.9234 0.0000 0.0000 0.0000 -93385.0154 0.0000 -93385.0154 -93385.0154 0.0000 -4046.5073 -4043.5940 369451.9076 -4046.5073 -4043.5940 LINE MINIMIZER REDUCING GRADIENT FROM 3056.04 TO 3.05604 PRESSURE: 3944 -4150.24 -36.0889 -63.2301 -36.0889 -4254.48 0.663415 -63.2301 0.663415 -3708.67 GPRESSURE: 3944 -4156.38 -34.3517 -60.8346 -36.7319 -4258.06 -3.13925 -62.9155 0.796346 -3716.24 ENERGY: 3944 3223.0011 4046.5571 5582.3081 12.8148 -111326.7992 5076.0853 0.0000 0.0000 0.0000 -93386.0329 0.0000 -93386.0329 -93386.0329 0.0000 -4037.7931 -4043.5601 369451.9076 -4037.7931 -4043.5601 PRESSURE: 3945 -4140.86 -36.5784 -63.8701 -36.5784 -4246.88 1.31793 -63.8701 1.31793 -3700.08 GPRESSURE: 3945 -4155.89 -34.6288 -60.8729 -36.7123 -4259.6 -2.84046 -62.8294 1.12954 -3715.15 ENERGY: 3945 3219.9614 4047.3960 5582.3107 12.7883 -111325.4221 5076.2652 0.0000 0.0000 0.0000 -93386.7005 0.0000 -93386.7005 -93386.7005 0.0000 -4029.2716 -4043.5454 369451.9076 -4029.2716 -4043.5454 PRESSURE: 3946 -4122.57 -37.6427 -65.1581 -37.6427 -4232.07 2.60657 -65.1581 2.60657 -3683.36 GPRESSURE: 3946 -4154.82 -35.2491 -60.9497 -36.7331 -4262.52 -2.29138 -62.6632 1.74169 -3712.93 ENERGY: 3946 3214.6075 4049.3580 5582.3271 12.7423 -111322.5652 5076.6807 0.0000 0.0000 0.0000 -93386.8496 0.0000 -93386.8496 -93386.8496 0.0000 -4012.6633 -4043.4237 369451.9076 -4012.6633 -4043.4237 PRESSURE: 3947 -4088.49 -39.8008 -67.6695 -39.8008 -4204.8 5.25888 -67.6695 5.25888 -3652.18 GPRESSURE: 3947 -4153.07 -36.3877 -61.0108 -36.6989 -4268.62 -1.20718 -62.2546 2.92523 -3708.7 ENERGY: 3947 3206.8040 4054.4191 5582.4041 12.6790 -111317.0602 5077.7458 0.0000 0.0000 0.0000 -93383.0082 0.0000 -93383.0082 -93383.0082 0.0000 -3981.8236 -4043.4643 369451.9076 -3981.8236 -4043.4643 LINE MINIMIZER BRACKET: DX 0.000763887 0.00152777 DU -0.149134 3.8414 DUDX -1209.19 640.741 4357.47 PRESSURE: 3948 -4129.5 -37.2172 -64.6529 -37.2172 -4237.68 2.07595 -64.6529 2.07595 -3689.64 GPRESSURE: 3948 -4155.24 -34.9993 -60.9098 -36.7107 -4261.42 -2.53579 -62.7138 1.47629 -3713.74 ENERGY: 3948 3216.5450 4048.5613 5582.3191 12.7588 -111323.6580 5076.5126 0.0000 0.0000 0.0000 -93386.9613 0.0000 -93386.9613 -93386.9613 0.0000 -4018.9406 -4043.4658 369451.9076 -4018.9406 -4043.4658 LINE MINIMIZER BRACKET: DX 0.000471142 0.000292745 DU -0.260809 0.111674 DUDX -1209.19 -68.6929 640.741 PRESSURE: 3949 -4128.8 -37.2649 -64.6941 -37.2649 -4237.12 2.13084 -64.6941 2.13084 -3689.01 GPRESSURE: 3949 -4155.2 -35.029 -60.9041 -36.717 -4261.53 -2.51001 -62.6991 1.50503 -3713.66 ENERGY: 3949 3216.3448 4048.6385 5582.3198 12.7571 -111323.5491 5076.5289 0.0000 0.0000 0.0000 -93386.9601 0.0000 -93386.9601 -93386.9601 0.0000 -4018.3085 -4043.4618 369451.9076 -4018.3085 -4043.4618 LINE MINIMIZER BRACKET: DX 0.000471142 2.92745e-05 DU -0.260809 0.00125049 DUDX -1209.19 -68.6929 2.1913 LINE MINIMIZER REDUCING GRADIENT FROM 3130.51 TO 3.13051 PRESSURE: 3950 -4147.29 -35.9435 -66.5436 -35.9435 -4253.91 2.27869 -66.5436 2.27869 -3706.59 GPRESSURE: 3950 -4155.95 -35.3748 -63.1572 -36.2597 -4260.53 -1.74518 -63.9141 1.78531 -3713.5 TIMING: 3950 CPU: 44.2435, 0.0109392/step Wall: 44.2435, 0.0109392/step, 0.000151933 hours remaining, 3833.906250 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: 3950 3223.8550 4053.8933 5582.3032 12.7445 -111338.5605 5077.3009 0.0000 0.0000 0.0000 -93388.4636 0.0000 -93388.4636 -93388.4636 0.0000 -4035.9307 -4043.3239 369451.9076 -4035.9307 -4043.3239 PRESSURE: 3951 -4166.63 -34.5943 -68.3 -34.5943 -4271.6 2.40181 -68.3 2.40181 -3724.86 GPRESSURE: 3951 -4156.82 -35.6462 -65.3235 -35.7446 -4259.7 -1.03097 -65.0439 2.01464 -3713.33 ENERGY: 3951 3232.4182 4059.5154 5582.3027 12.7458 -111353.6379 5078.1493 0.0000 0.0000 0.0000 -93388.5064 0.0000 -93388.5064 -93388.5064 0.0000 -4054.3644 -4043.2843 369451.9076 -4054.3644 -4043.2843 PRESSURE: 3952 -4207.69 -32.0144 -71.8915 -32.0144 -4309.33 2.71691 -71.8915 2.71691 -3763.86 GPRESSURE: 3952 -4158.76 -36.1919 -69.7499 -34.7104 -4258.24 0.383493 -67.3869 2.45806 -3713.34 ENERGY: 3952 3252.7157 4071.8631 5582.3501 12.7905 -111383.9676 5080.0908 0.0000 0.0000 0.0000 -93384.1575 0.0000 -93384.1575 -93384.1575 0.0000 -4093.6270 -4043.4503 369451.9076 -4093.6270 -4043.4503 LINE MINIMIZER BRACKET: DX 0.000731612 0.00146322 DU -0.0427869 4.34893 DUDX -1100.49 936.573 5041.64 PRESSURE: 3953 -4157.46 -35.2208 -67.5207 -35.2208 -4263.15 2.33303 -67.5207 2.33303 -3716.18 GPRESSURE: 3953 -4156.42 -35.5143 -64.3514 -35.9827 -4260.06 -1.37637 -64.5579 1.90003 -3713.41 ENERGY: 3953 3228.2569 4056.8238 5582.3009 12.7434 -111346.5400 5077.7403 0.0000 0.0000 0.0000 -93388.6746 0.0000 -93388.6746 -93388.6746 0.0000 -4045.5947 -4043.2972 369451.9076 -4045.5947 -4043.2972 LINE MINIMIZER BRACKET: DX 0.000387306 0.000344306 DU -0.210981 0.168194 DUDX -1100.49 -23.0648 936.573 PRESSURE: 3954 -4158.36 -35.1497 -67.5871 -35.1497 -4264.01 2.34602 -67.5871 2.34602 -3717.03 GPRESSURE: 3954 -4156.45 -35.5199 -64.437 -35.951 -4260.04 -1.33567 -64.5947 1.91835 -3713.39 ENERGY: 3954 3228.6626 4057.0893 5582.3010 12.7435 -111347.2502 5077.7804 0.0000 0.0000 0.0000 -93388.6735 0.0000 -93388.6735 -93388.6735 0.0000 -4046.4647 -4043.2966 369451.9076 -4046.4647 -4043.2966 LINE MINIMIZER BRACKET: DX 0.000387306 3.44306e-05 DU -0.210981 0.00112187 DUDX -1100.49 -23.0648 72.8064 PRESSURE: 3955 -4157.65 -35.2045 -67.5322 -35.2045 -4263.33 2.33868 -67.5322 2.33868 -3716.34 GPRESSURE: 3955 -4156.44 -35.5145 -64.3672 -35.9742 -4260.06 -1.36477 -64.5635 1.90687 -3713.4 ENERGY: 3955 3228.3408 4056.8788 5582.3009 12.7435 -111346.6861 5077.7486 0.0000 0.0000 0.0000 -93388.6735 0.0000 -93388.6735 -93388.6735 0.0000 -4045.7737 -4043.2960 369451.9076 -4045.7737 -4043.2960 LINE MINIMIZER BRACKET: DX 0.000387306 7.13532e-06 DU -0.210981 0.00105535 DUDX -1100.49 -23.0648 -3.21702 PRESSURE: 3956 -4157.46 -35.2208 -67.5207 -35.2208 -4263.15 2.33303 -67.5207 2.33303 -3716.18 GPRESSURE: 3956 -4156.42 -35.5143 -64.3514 -35.9827 -4260.06 -1.37635 -64.5579 1.90002 -3713.41 ENERGY: 3956 3228.2569 4056.8238 5582.3009 12.7434 -111346.5400 5077.7403 0.0000 0.0000 0.0000 -93388.6746 0.0000 -93388.6746 -93388.6746 0.0000 -4045.5947 -4043.2972 369451.9076 -4045.5947 -4043.2972 LINE MINIMIZER REDUCING GRADIENT FROM 2813.89 TO 2.81389 PRESSURE: 3957 -4166.16 -35.1642 -66.4881 -35.1642 -4273.55 1.05171 -66.4881 1.05171 -3725.45 GPRESSURE: 3957 -4155.81 -35.7025 -63.8883 -35.7461 -4261.55 -1.24757 -63.1724 1.86228 -3713.95 ENERGY: 3957 3232.0057 4059.4677 5582.2490 12.7620 -111354.9897 5078.4387 0.0000 0.0000 0.0000 -93390.0666 0.0000 -93390.0666 -93390.0666 0.0000 -4055.0539 -4043.7704 369451.9076 -4055.0539 -4043.7704 PRESSURE: 3958 -4175.57 -35.0937 -65.5455 -35.0937 -4284.48 -0.212868 -65.5455 -0.212868 -3735.54 GPRESSURE: 3958 -4155.27 -35.8332 -63.5171 -35.4509 -4262.92 -1.13273 -61.864 1.80626 -3714.69 ENERGY: 3958 3236.8475 4062.4832 5582.2085 12.7892 -111363.4454 5079.2080 0.0000 0.0000 0.0000 -93389.9090 0.0000 -93389.9090 -93389.9090 0.0000 -4065.1977 -4044.2931 369451.9076 -4065.1977 -4044.2931 LINE MINIMIZER BRACKET: DX 0.000762086 0.000762086 DU -1.39202 0.157579 DUDX -2813.89 -825.654 1169.35 PRESSURE: 3959 -4169.86 -35.1392 -66.0908 -35.1392 -4277.81 0.551611 -66.0908 0.551611 -3729.4 GPRESSURE: 3959 -4155.6 -35.7625 -63.7217 -35.6348 -4262.07 -1.1921 -62.6273 1.84765 -3714.23 ENERGY: 3959 3233.8105 4060.6288 5582.2314 12.7719 -111358.3661 5078.7376 0.0000 0.0000 0.0000 -93390.1859 0.0000 -93390.1859 -93390.1859 0.0000 -4059.0239 -4043.9691 369451.9076 -4059.0239 -4043.9691 LINE MINIMIZER BRACKET: DX 0.000304728 0.000457357 DU -0.119268 0.276847 DUDX -825.654 -28.8755 1169.35 PRESSURE: 3960 -4170.41 -35.1418 -66.0281 -35.1418 -4278.47 0.48085 -66.0281 0.48085 -3730.01 GPRESSURE: 3960 -4155.57 -35.7771 -63.6938 -35.6253 -4262.15 -1.17914 -62.5431 1.84971 -3714.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 3234.0965 4060.8083 5582.2289 12.7735 -111358.8736 5078.7835 0.0000 0.0000 0.0000 -93390.1831 0.0000 -93390.1831 -93390.1831 0.0000 -4059.6300 -4044.0003 369451.9076 -4059.6300 -4044.0003 LINE MINIMIZER BRACKET: DX 0.000304728 4.57357e-05 DU -0.119268 0.00278214 DUDX -825.654 -28.8755 90.852 PRESSURE: 3961 -4169.95 -35.1419 -66.0825 -35.1419 -4277.92 0.537409 -66.0825 0.537409 -3729.5 GPRESSURE: 3961 -4155.6 -35.767 -63.7192 -35.6357 -4262.08 -1.19271 -62.6156 1.84514 -3714.24 ENERGY: 3961 3233.8563 4060.6576 5582.2310 12.7721 -111358.4490 5078.7450 0.0000 0.0000 0.0000 -93390.1870 0.0000 -93390.1870 -93390.1870 0.0000 -4059.1226 -4043.9754 369451.9076 -4059.1226 -4043.9754 LINE MINIMIZER BRACKET: DX 7.36091e-06 3.83748e-05 DU -0.00115527 0.00393741 DUDX -28.8755 -9.60307 90.852 PRESSURE: 3962 -4170 -35.1416 -66.0766 -35.1416 -4277.98 0.530463 -66.0766 0.530463 -3729.55 GPRESSURE: 3962 -4155.6 -35.7679 -63.7162 -35.6338 -4262.1 -1.19242 -62.6075 1.84437 -3714.24 ENERGY: 3962 3233.8802 4060.6726 5582.2308 12.7722 -111358.4922 5078.7488 0.0000 0.0000 0.0000 -93390.1876 0.0000 -93390.1876 -93390.1876 0.0000 -4059.1741 -4043.9786 369451.9076 -4059.1741 -4043.9786 LINE MINIMIZER BRACKET: DX 3.83748e-06 3.45373e-05 DU -0.000530918 0.00446833 DUDX -9.60307 0.436006 90.852 LINE MINIMIZER REDUCING GRADIENT FROM 3024.7 TO 3.0247 PRESSURE: 3963 -4159.35 -35.9249 -65.2967 -35.9249 -4267.03 1.012 -65.2967 1.012 -3719.9 GPRESSURE: 3963 -4154.15 -36.3916 -63.4558 -35.9979 -4260.61 -0.758055 -62.4775 2.43142 -3713.43 ENERGY: 3963 3230.2435 4059.4854 5582.1930 12.7651 -111354.6658 5078.8844 0.0000 0.0000 0.0000 -93391.0944 0.0000 -93391.0944 -93391.0944 0.0000 -4048.7571 -4042.7301 369451.9076 -4048.7571 -4042.7301 PRESSURE: 3964 -4148.82 -36.6997 -64.5157 -36.6997 -4256.3 1.51894 -64.5157 1.51894 -3710.42 GPRESSURE: 3964 -4152.65 -36.9982 -63.1964 -36.3368 -4259.18 -0.305222 -62.3499 3.03868 -3712.63 ENERGY: 3964 3226.8341 4058.3920 5582.1578 12.7597 -111350.8415 5079.0392 0.0000 0.0000 0.0000 -93391.6586 0.0000 -93391.6586 -93391.6586 0.0000 -4038.5140 -4041.4853 369451.9076 -4038.5140 -4041.4853 PRESSURE: 3965 -4128.48 -38.3606 -62.8542 -38.3606 -4235.42 2.46248 -62.8542 2.46248 -3692.08 GPRESSURE: 3965 -4149.84 -38.2769 -62.5858 -37.1091 -4256.35 0.513866 -62.0067 4.15102 -3711.13 ENERGY: 3965 3220.6977 4056.4867 5582.0957 12.7539 -111343.3050 5079.4085 0.0000 0.0000 0.0000 -93391.8626 0.0000 -93391.8626 -93391.8626 0.0000 -4018.6590 -4039.1066 369451.9076 -4018.6590 -4039.1066 PRESSURE: 3966 -4089.88 -41.6902 -59.605 -41.6902 -4195.68 4.44082 -59.605 4.44082 -3657.39 GPRESSURE: 3966 -4144.24 -40.6979 -61.4695 -38.519 -4250.64 2.157 -61.4472 6.37053 -3708.14 ENERGY: 3966 3211.1593 4053.8025 5582.0037 12.7625 -111328.2319 5080.4043 0.0000 0.0000 0.0000 -93388.0996 0.0000 -93388.0996 -93388.0996 0.0000 -3980.9854 -4034.3385 369451.9076 -3980.9854 -4034.3385 LINE MINIMIZER BRACKET: DX 0.00071825 0.0014365 DU -0.203993 3.76298 DUDX -1165.61 699.104 4457.46 PRESSURE: 3967 -4135.63 -37.7769 -63.4592 -37.7769 -4242.78 2.12442 -63.4592 2.12442 -3698.55 GPRESSURE: 3967 -4150.84 -37.8349 -62.8141 -36.8453 -4257.37 0.22332 -62.1396 3.75939 -3711.69 ENERGY: 3967 3222.7753 4057.1211 5582.1165 12.7552 -111345.9970 5079.2679 0.0000 0.0000 0.0000 -93391.9610 0.0000 -93391.9610 -93391.9610 0.0000 -4025.6532 -4039.9646 369451.9076 -4025.6532 -4039.9646 LINE MINIMIZER BRACKET: DX 0.000462873 0.000255377 DU -0.302441 0.0984483 DUDX -1165.61 35.28 699.104 PRESSURE: 3968 -4136.92 -37.6659 -63.5666 -37.6659 -4244.12 2.06193 -63.5666 2.06193 -3699.72 GPRESSURE: 3968 -4151 -37.7493 -62.854 -36.7916 -4257.55 0.169254 -62.162 3.68699 -3711.78 ENERGY: 3968 3223.1641 4057.2412 5582.1205 12.7555 -111346.4754 5079.2435 0.0000 0.0000 0.0000 -93391.9506 0.0000 -93391.9506 -93391.9506 0.0000 -4026.9201 -4040.1104 369451.9076 -4026.9201 -4040.1104 LINE MINIMIZER BRACKET: DX 4.62873e-05 0.000255377 DU -0.0104434 0.0984483 DUDX -84.9226 35.28 699.104 PRESSURE: 3969 -4135.76 -37.771 -63.4698 -37.771 -4242.91 2.116 -63.4698 2.116 -3698.67 GPRESSURE: 3969 -4150.85 -37.8316 -62.8182 -36.8451 -4257.39 0.215634 -62.1418 3.75006 -3711.7 ENERGY: 3969 3222.8140 4057.1330 5582.1169 12.7552 -111346.0477 5079.2654 0.0000 0.0000 0.0000 -93391.9631 0.0000 -93391.9631 -93391.9631 0.0000 -4025.7827 -4039.9821 369451.9076 -4025.7827 -4039.9821 LINE MINIMIZER BRACKET: DX 4.16585e-05 4.62873e-06 DU -0.0125322 0.00208883 DUDX -84.9226 23.2569 35.28 PRESSURE: 3970 -4135.88 -37.7585 -63.4785 -37.7585 -4243.04 2.10853 -63.4785 2.10853 -3698.77 GPRESSURE: 3970 -4150.87 -37.8214 -62.8206 -36.8377 -4257.4 0.208836 -62.1426 3.74217 -3711.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 3222.8489 4057.1438 5582.1173 12.7552 -111346.0900 5079.2632 0.0000 0.0000 0.0000 -93391.9616 0.0000 -93391.9616 -93391.9616 0.0000 -4025.8959 -4039.9944 369451.9076 -4025.8959 -4039.9944 LINE MINIMIZER BRACKET: DX 4.16585e-06 4.62873e-06 DU -0.00152254 0.00208883 DUDX 12.4331 23.2569 35.28 PRESSURE: 3971 -4135.76 -37.771 -63.4698 -37.771 -4242.91 2.116 -63.4698 2.116 -3698.67 GPRESSURE: 3971 -4150.85 -37.8316 -62.8182 -36.8451 -4257.39 0.21563 -62.1418 3.75006 -3711.7 ENERGY: 3971 3222.8140 4057.1330 5582.1169 12.7552 -111346.0477 5079.2654 0.0000 0.0000 0.0000 -93391.9631 0.0000 -93391.9631 -93391.9631 0.0000 -4025.7827 -4039.9821 369451.9076 -4025.7827 -4039.9821 LINE MINIMIZER REDUCING GRADIENT FROM 3215.45 TO 3.21545 PRESSURE: 3972 -4127.94 -36.5441 -64.0395 -36.5441 -4231.66 2.13687 -64.0395 2.13687 -3687.4 GPRESSURE: 3972 -4152.38 -36.5836 -65.1609 -34.9727 -4254.63 -0.250592 -65.3898 3.56469 -3711.42 ENERGY: 3972 3218.5767 4054.1492 5582.0162 12.7539 -111340.5560 5079.6043 0.0000 0.0000 0.0000 -93393.4557 0.0000 -93393.4557 -93393.4557 0.0000 -4015.6668 -4039.4777 369451.9076 -4015.6668 -4039.4777 PRESSURE: 3973 -4120.94 -35.3017 -64.6333 -35.3017 -4221.1 2.16641 -64.6333 2.16641 -3676.98 GPRESSURE: 3973 -4153.98 -35.2664 -67.535 -33.027 -4251.8 -0.72543 -68.6711 3.37232 -3711.3 ENERGY: 3973 3215.2918 4051.5171 5581.9294 12.7620 -111335.1344 5080.0345 0.0000 0.0000 0.0000 -93393.5997 0.0000 -93393.5997 -93393.5997 0.0000 -4006.3400 -4039.0272 369451.9076 -4006.3400 -4039.0272 PRESSURE: 3974 -4109.3 -32.7891 -65.8643 -32.7891 -4202.46 2.15869 -65.8643 2.15869 -3658.33 GPRESSURE: 3974 -4157.31 -32.4267 -72.3423 -28.974 -4246.4 -1.79691 -75.3146 2.85345 -3711.12 ENERGY: 3974 3211.5888 4047.3100 5581.7977 12.8061 -111324.5077 5081.1991 0.0000 0.0000 0.0000 -93389.8059 0.0000 -93389.8059 -93389.8059 0.0000 -3990.0311 -4038.2805 369451.9076 -3990.0311 -4038.2805 LINE MINIMIZER BRACKET: DX 0.000686101 0.0013722 DU -0.143922 3.79377 DUDX -1229.3 767.039 4807.79 PRESSURE: 3975 -4123.58 -35.791 -64.4126 -35.791 -4225.17 2.1268 -64.4126 2.1268 -3681 GPRESSURE: 3975 -4153.33 -35.789 -66.617 -33.7991 -4252.92 -0.566446 -67.3928 3.42391 -3711.36 ENERGY: 3975 3216.4679 4052.5086 5581.9618 12.7577 -111337.2620 5079.8542 0.0000 0.0000 0.0000 -93393.7118 0.0000 -93393.7118 -93393.7118 0.0000 -4009.9159 -4039.2056 369451.9076 -4009.9159 -4039.2056 LINE MINIMIZER BRACKET: DX 0.00041672 0.000269381 DU -0.256068 0.112147 DUDX -1229.3 -18.4445 767.039 PRESSURE: 3976 -4123.31 -35.7471 -64.4335 -35.7471 -4224.76 2.13144 -64.4335 2.13144 -3680.61 GPRESSURE: 3976 -4153.4 -35.7422 -66.7078 -33.727 -4252.81 -0.582858 -67.5198 3.41971 -3711.37 ENERGY: 3976 3216.3436 4052.4070 5581.9584 12.7581 -111337.0527 5079.8716 0.0000 0.0000 0.0000 -93393.7140 0.0000 -93393.7140 -93393.7140 0.0000 -4009.5571 -4039.1913 369451.9076 -4009.5571 -4039.1913 LINE MINIMIZER BRACKET: DX 2.69381e-05 0.000242443 DU -0.00219664 0.114343 DUDX -18.4445 60.0352 767.039 PRESSURE: 3977 -4123.36 -35.7571 -64.4285 -35.7571 -4224.84 2.13072 -64.4285 2.13072 -3680.69 GPRESSURE: 3977 -4153.38 -35.7528 -66.6879 -33.7431 -4252.83 -0.579072 -67.4928 3.42076 -3711.37 ENERGY: 3977 3216.3699 4052.4285 5581.9591 12.7580 -111337.0951 5079.8679 0.0000 0.0000 0.0000 -93393.7117 0.0000 -93393.7117 -93393.7117 0.0000 -4009.6309 -4039.1923 369451.9076 -4009.6309 -4039.1923 LINE MINIMIZER BRACKET: DX 5.71142e-06 0.000242443 DU -0.00232197 0.114343 DUDX 43.4135 60.0352 767.039 PRESSURE: 3978 -4123.31 -35.7471 -64.4335 -35.7471 -4224.76 2.13145 -64.4335 2.13145 -3680.61 GPRESSURE: 3978 -4153.4 -35.7422 -66.7078 -33.727 -4252.81 -0.582845 -67.5198 3.41971 -3711.37 ENERGY: 3978 3216.3436 4052.4070 5581.9584 12.7581 -111337.0527 5079.8716 0.0000 0.0000 0.0000 -93393.7140 0.0000 -93393.7140 -93393.7140 0.0000 -4009.5571 -4039.1913 369451.9076 -4009.5571 -4039.1913 LINE MINIMIZER REDUCING GRADIENT FROM 3074.35 TO 3.07435 PRESSURE: 3979 -4145.95 -35.436 -63.0596 -35.436 -4249.08 1.52195 -63.0596 1.52195 -3703.21 GPRESSURE: 3979 -4154.79 -36.912 -66.546 -34.6825 -4254.7 -0.894863 -67.099 3.35957 -3712.5 ENERGY: 3979 3224.3774 4051.5508 5581.8261 12.7695 -111346.3492 5080.7292 0.0000 0.0000 0.0000 -93395.0962 0.0000 -93395.0962 -93395.0962 0.0000 -4032.7498 -4040.6667 369451.9076 -4032.7498 -4040.6667 PRESSURE: 3980 -4169.47 -35.059 -61.6649 -35.059 -4274.21 0.797361 -61.6649 0.797361 -3726.57 GPRESSURE: 3980 -4156.34 -37.9672 -66.3721 -35.5377 -4256.67 -1.33916 -66.6674 3.16768 -3713.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 3233.4365 4051.0582 5581.7058 12.7891 -111355.7541 5081.6861 0.0000 0.0000 0.0000 -93395.0784 0.0000 -93395.0784 -93395.0784 0.0000 -4056.7490 -4042.2384 369451.9076 -4056.7490 -4042.2384 LINE MINIMIZER BRACKET: DX 0.000689591 0.000689591 DU -1.38219 0.0178324 DUDX -3074.35 -972.871 1142.51 PRESSURE: 3981 -4157.3 -35.2539 -62.4 -35.2539 -4261.22 1.16016 -62.4 1.16016 -3714.5 GPRESSURE: 3981 -4155.54 -37.4326 -66.4801 -35.1046 -4255.66 -1.11809 -66.9048 3.26036 -3713.08 ENERGY: 3981 3228.6614 4051.2655 5581.7660 12.7780 -111350.9214 5081.1824 0.0000 0.0000 0.0000 -93395.2682 0.0000 -93395.2682 -93395.2682 0.0000 -4044.3438 -4041.4251 369451.9076 -4044.3438 -4041.4251 LINE MINIMIZER BRACKET: DX 0.000335868 0.000353723 DU -0.171957 0.18979 DUDX -972.871 55.4936 1142.51 PRESSURE: 3982 -4156.15 -35.2749 -62.4692 -35.2749 -4260 1.1912 -62.4692 1.1912 -3713.35 GPRESSURE: 3982 -4155.45 -37.3827 -66.4897 -35.0659 -4255.56 -1.10107 -66.9275 3.26567 -3713.01 ENERGY: 3982 3228.2220 4051.2901 5581.7719 12.7771 -111350.4543 5081.1360 0.0000 0.0000 0.0000 -93395.2572 0.0000 -93395.2572 -93395.2572 0.0000 -4043.1666 -4041.3392 369451.9076 -4043.1666 -4041.3392 LINE MINIMIZER BRACKET: DX 3.35868e-05 0.000353723 DU -0.0109534 0.18979 DUDX -47.4732 55.4936 1142.51 PRESSURE: 3983 -4157.19 -35.256 -62.4067 -35.256 -4261.1 1.16743 -62.4067 1.16743 -3714.38 GPRESSURE: 3983 -4155.53 -37.4277 -66.4807 -35.1006 -4255.64 -1.11221 -66.9068 3.26492 -3713.07 ENERGY: 3983 3228.6174 4051.2679 5581.7666 12.7779 -111350.8732 5081.1777 0.0000 0.0000 0.0000 -93395.2658 0.0000 -93395.2658 -93395.2658 0.0000 -4044.2244 -4041.4151 369451.9076 -4044.2244 -4041.4151 LINE MINIMIZER BRACKET: DX 3.35868e-06 0.000353723 DU -0.00241397 0.18979 DUDX 45.1677 55.4936 1142.51 PRESSURE: 3984 -4157.3 -35.2539 -62.4 -35.2539 -4261.22 1.16016 -62.4 1.16016 -3714.5 GPRESSURE: 3984 -4155.54 -37.4326 -66.4801 -35.1046 -4255.66 -1.11808 -66.9048 3.26035 -3713.08 ENERGY: 3984 3228.6614 4051.2655 5581.7660 12.7780 -111350.9214 5081.1824 0.0000 0.0000 0.0000 -93395.2682 0.0000 -93395.2682 -93395.2682 0.0000 -4044.3438 -4041.4251 369451.9076 -4044.3438 -4041.4251 LINE MINIMIZER REDUCING GRADIENT FROM 2362.68 TO 2.36268 PRESSURE: 3985 -4166.94 -36.2562 -62.8937 -36.2562 -4270.08 1.51646 -62.8937 1.51646 -3724.25 GPRESSURE: 3985 -4157.11 -37.9029 -66.4116 -35.6743 -4256.6 0.0314679 -66.5885 4.40699 -3713.88 ENERGY: 3985 3231.6294 4050.8869 5581.7262 12.7771 -111354.5872 5081.5569 0.0000 0.0000 0.0000 -93396.0107 0.0000 -93396.0107 -93396.0107 0.0000 -4053.7579 -4042.5311 369451.9076 -4053.7579 -4042.5311 PRESSURE: 3986 -4176.75 -37.2358 -63.3918 -37.2358 -4279.06 1.90321 -63.3918 1.90321 -3734.14 GPRESSURE: 3986 -4158.72 -38.3403 -66.3468 -36.2154 -4257.54 1.20265 -66.2787 5.58133 -3714.68 ENERGY: 3986 3234.8336 4050.5839 5581.6890 12.7786 -111358.2619 5081.9517 0.0000 0.0000 0.0000 -93396.4250 0.0000 -93396.4250 -93396.4250 0.0000 -4063.3183 -4043.6485 369451.9076 -4063.3183 -4043.6485 PRESSURE: 3987 -4196.79 -39.2079 -64.4104 -39.2079 -4297.44 2.56264 -64.4104 2.56264 -3754.36 GPRESSURE: 3987 -4161.95 -39.2059 -66.2507 -37.2917 -4259.42 3.41757 -65.6879 7.79824 -3716.33 ENERGY: 3987 3241.9507 4050.2046 5581.6223 12.7892 -111365.6298 5082.8053 0.0000 0.0000 0.0000 -93396.2576 0.0000 -93396.2576 -93396.2576 0.0000 -4082.8656 -4045.9015 369451.9076 -4082.8656 -4045.9015 LINE MINIMIZER BRACKET: DX 0.000386248 0.000772497 DU -0.414386 0.167413 DUDX -1518.4 -672.531 1026.01 PRESSURE: 3988 -4184.23 -37.9828 -63.7461 -37.9828 -4285.9 2.14986 -63.7461 2.14986 -3741.68 GPRESSURE: 3988 -4159.91 -38.6736 -66.2796 -36.6257 -4258.21 2.03866 -66.0238 6.41999 -3715.26 ENERGY: 3988 3237.4137 4050.4050 5581.6626 12.7815 -111361.0072 5082.2643 0.0000 0.0000 0.0000 -93396.4802 0.0000 -93396.4802 -93396.4802 0.0000 -4070.6036 -4044.4584 369451.9076 -4070.6036 -4044.4584 LINE MINIMIZER BRACKET: DX 0.000292116 0.00048038 DU -0.0551954 0.222609 DUDX -672.531 -31.3477 1026.01 PRESSURE: 3989 -4185.48 -38.1048 -63.8178 -38.1048 -4287.06 2.1852 -63.8178 2.1852 -3742.96 GPRESSURE: 3989 -4160.12 -38.7276 -66.2817 -36.6921 -4258.35 2.17056 -65.9943 6.55171 -3715.39 ENERGY: 3989 3237.8510 4050.3797 5581.6584 12.7821 -111361.4831 5082.3168 0.0000 0.0000 0.0000 -93396.4952 0.0000 -93396.4952 -93396.4952 0.0000 -4071.8347 -4044.6169 369451.9076 -4071.8347 -4044.6169 LINE MINIMIZER BRACKET: DX 4.8038e-05 0.000432342 DU -0.0149739 0.237583 DUDX -31.3477 74.2864 1026.01 PRESSURE: 3990 -4185.37 -38.0917 -63.8068 -38.0917 -4286.95 2.17651 -63.8068 2.17651 -3742.83 GPRESSURE: 3990 -4160.1 -38.7215 -66.278 -36.6845 -4258.34 2.15219 -65.9934 6.53349 -3715.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 3237.8071 4050.3821 5581.6588 12.7820 -111361.4389 5082.3116 0.0000 0.0000 0.0000 -93396.4973 0.0000 -93396.4973 -93396.4973 0.0000 -4071.7150 -4044.6044 369451.9076 -4071.7150 -4044.6044 LINE MINIMIZER BRACKET: DX 4.32342e-05 4.8038e-06 DU -0.0170363 0.00206235 DUDX -31.3477 63.7063 74.2864 PRESSURE: 3991 -4185.25 -38.0815 -63.8023 -38.0815 -4286.84 2.17723 -63.8023 2.17723 -3742.71 GPRESSURE: 3991 -4160.08 -38.7177 -66.2794 -36.6793 -4258.32 2.14424 -65.998 6.52524 -3715.36 ENERGY: 3991 3237.7676 4050.3844 5581.6592 12.7819 -111361.3928 5082.3068 0.0000 0.0000 0.0000 -93396.4929 0.0000 -93396.4929 -93396.4929 0.0000 -4071.6008 -4044.5868 369451.9076 -4071.6008 -4044.5868 LINE MINIMIZER BRACKET: DX 4.32342e-06 4.8038e-06 DU -0.00435992 0.00206235 DUDX 54.1798 63.7063 74.2864 PRESSURE: 3992 -4185.37 -38.0917 -63.8068 -38.0917 -4286.95 2.17651 -63.8068 2.17651 -3742.83 GPRESSURE: 3992 -4160.1 -38.7215 -66.278 -36.6845 -4258.34 2.15219 -65.9934 6.53349 -3715.37 ENERGY: 3992 3237.8071 4050.3821 5581.6588 12.7820 -111361.4389 5082.3116 0.0000 0.0000 0.0000 -93396.4973 0.0000 -93396.4973 -93396.4973 0.0000 -4071.7150 -4044.6044 369451.9076 -4071.7150 -4044.6044 LINE MINIMIZER REDUCING GRADIENT FROM 2806.81 TO 2.80681 PRESSURE: 3993 -4179.29 -38.503 -63.6409 -38.503 -4283.1 2.42995 -63.6409 2.42995 -3738.71 GPRESSURE: 3993 -4158.01 -38.7441 -65.9076 -36.8109 -4258.85 2.3866 -65.6938 6.43751 -3714.84 ENERGY: 3993 3235.9580 4049.1382 5581.6444 12.7772 -111359.3312 5082.4884 0.0000 0.0000 0.0000 -93397.3249 0.0000 -93397.3249 -93397.3249 0.0000 -4067.0333 -4043.8998 369451.9076 -4067.0333 -4043.8998 PRESSURE: 3994 -4173.32 -38.8717 -63.4277 -38.8717 -4279.41 2.66993 -63.4277 2.66993 -3734.77 GPRESSURE: 3994 -4155.87 -38.7145 -65.491 -36.8849 -4259.36 2.60322 -65.3476 6.31891 -3714.33 ENERGY: 3994 3234.3184 4047.9693 5581.6328 12.7746 -111357.2227 5082.6912 0.0000 0.0000 0.0000 -93397.8364 0.0000 -93397.8364 -93397.8364 0.0000 -4062.5001 -4043.1868 369451.9076 -4062.5001 -4043.1868 PRESSURE: 3995 -4161.94 -39.6353 -63.0156 -39.6353 -4272.54 3.12818 -63.0156 3.12818 -3727.29 GPRESSURE: 3995 -4151.64 -38.6486 -64.6842 -37.0322 -4260.43 2.99929 -64.6785 6.04062 -3713.27 ENERGY: 3995 3231.6682 4045.8564 5581.6175 12.7763 -111353.0539 5083.1794 0.0000 0.0000 0.0000 -93397.9561 0.0000 -93397.9561 -93397.9561 0.0000 -4053.9279 -4041.7802 369451.9076 -4053.9279 -4041.7802 PRESSURE: 3996 -4141.13 -41.2063 -62.2307 -41.2063 -4260.66 4.06919 -62.2307 4.06919 -3714.26 GPRESSURE: 3996 -4143.19 -38.4291 -63.1417 -37.2561 -4262.52 3.73608 -63.435 5.42201 -3711.22 ENERGY: 3996 3228.8948 4042.5295 5581.6190 12.8068 -111344.8692 5084.5235 0.0000 0.0000 0.0000 -93394.4955 0.0000 -93394.4955 -93394.4955 0.0000 -4038.6845 -4038.9762 369451.9076 -4038.6845 -4038.9762 LINE MINIMIZER BRACKET: DX 0.000690547 0.00138109 DU -0.119748 3.46062 DUDX -1054.34 712.026 4304.53 PRESSURE: 3997 -4166.44 -39.3553 -63.2027 -39.3553 -4275.27 2.94889 -63.2027 2.94889 -3730.23 GPRESSURE: 3997 -4153.34 -38.7091 -65.0288 -37.0049 -4260.04 2.84673 -64.9669 6.16198 -3713.7 ENERGY: 3997 3232.6329 4046.6699 5581.6223 12.7746 -111354.7399 5082.9694 0.0000 0.0000 0.0000 -93398.0708 0.0000 -93398.0708 -93398.0708 0.0000 -4057.3140 -4042.3598 369451.9076 -4057.3140 -4042.3598 LINE MINIMIZER BRACKET: DX 0.000412894 0.000277653 DU -0.234423 0.114675 DUDX -1054.34 -0.208702 712.026 LINE MINIMIZER REDUCING GRADIENT FROM 2822.76 TO 2.82276 PRESSURE: 3998 -4151.15 -37.5139 -64.3423 -37.5139 -4255.1 4.2551 -64.3423 4.2551 -3711.78 GPRESSURE: 3998 -4153.79 -38.294 -66.1601 -36.8935 -4254.89 3.03814 -66.3947 5.0699 -3710.93 ENERGY: 3998 3226.0851 4045.3040 5581.5901 12.7745 -111348.4110 5083.2966 0.0000 0.0000 0.0000 -93399.3607 0.0000 -93399.3607 -93399.3607 0.0000 -4039.3421 -4039.8711 369451.9076 -4039.3421 -4039.8711 PRESSURE: 3999 -4136.53 -35.7159 -65.5271 -35.7159 -4235.52 5.57251 -65.5271 5.57251 -3693.86 GPRESSURE: 3999 -4154.27 -37.8831 -67.3458 -36.7847 -4249.67 3.23286 -67.8888 3.97747 -3708.09 ENERGY: 3999 3220.4598 4044.2496 5581.5667 12.7787 -111342.0895 5083.7439 0.0000 0.0000 0.0000 -93399.2909 0.0000 -93399.2909 -93399.2909 0.0000 -4021.9705 -4037.3437 369451.9076 -4021.9705 -4037.3437 LINE MINIMIZER BRACKET: DX 0.00069171 0.00069171 DU -1.28991 0.0698628 DUDX -2822.76 -927.683 982.473 PRESSURE: 4000 -4151.15 -37.5139 -64.3423 -37.5139 -4255.1 4.2551 -64.3423 4.2551 -3711.78 GPRESSURE: 4000 -4153.79 -38.294 -66.1601 -36.8935 -4254.89 3.03814 -66.3947 5.0699 -3710.93 TIMING: 4000 CPU: 44.7991, 0.0111119/step Wall: 44.7991, 0.0111119/step, 0 hours remaining, 3833.906250 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: 4000 3226.0851 4045.3040 5581.5901 12.7745 -111348.4110 5083.2966 0.0000 0.0000 0.0000 -93399.3607 0.0000 -93399.3607 -93399.3607 0.0000 -4039.3421 -4039.8711 369451.9076 -4039.3421 -4039.8711 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: 47.054073 CPUTime: 47.054073 Memory: 3833.906250 MB End of program Application 6248086 resources: utime ~5989s, stime ~92s, Rss ~43824, inblocks ~98779, outblocks ~249653