Charm++> cpu topology info is being gathered! Charm++> 1 unique compute nodes detected! Info: NAMD CVS for Linux-x86_64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu 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 60100 for net-linux-x86_64 Info: Built Thu Sep 17 10:51:31 CST 2009 by chencong on sgi Info: 1 NAMD CVS Linux-x86_64 2 cl1n001 chencong Info: Running on 2 processors. Info: Charm++/Converse parallel runtime startup completed at 0.00350499 s Info: 1.62486 MB of memory in use based on CmiMemoryUsage Info: Changed directory to glucose-water-10 Info: Configuration file is glucose-water-10-npt.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 36.73 0 0 Info: PERIODIC CELL BASIS 2 0 47.842 0 Info: PERIODIC CELL BASIS 3 0 0 59.338 Info: PERIODIC CELL CENTER 18.2819 24.0488 29.609 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCE STRATEGY New Load Balancers -- ASB Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 20 Info: MAX PAIR PARTITIONS 8 Info: SELF PARTITION ATOMS 154 Info: SELF2 PARTITION ATOMS 154 Info: PAIR PARTITION ATOMS 318 Info: PAIR2 PARTITION ATOMS 637 Info: MIN ATOMS PER PATCH 100 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME glucose-water-10-300.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME glucose-water-10-300.xst Info: XST FREQUENCY 250 Info: VELOCITY DCD FILENAME glucose-water-10-300.veldcd Info: VELOCITY DCD FREQUENCY 1000 Info: VELOCITY DCD FIRST STEP 1000 Info: OUTPUT FILENAME glucose-water-10-300 Info: RESTART FILENAME glucose-water-10-300.restart Info: RESTART FREQUENCY 500 Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 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 10 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 26 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 100 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 300 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 64 64 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_CVS_Linux-x86_64.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_CVS_Linux-x86_64.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-08 Info: MAX ITERATIONS : 50 Info: RANDOM NUMBER SEED 12345678 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB Solute2Solvent-10.pdb Info: STRUCTURE FILE Solute2Solvent-10.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_carb.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 99 BONDS Info: 250 ANGLES Info: 694 DIHEDRAL Info: 4 IMPROPER Info: 0 CROSSTERM Info: 44 VDW Info: 0 VDW_PAIRS Info: TIME FOR READING PSF FILE: 0.0452719 Info: TIME FOR READING PDB FILE: 0.024668 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 9261 ATOMS Info: 6254 BONDS Info: 3427 ANGLES Info: 660 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 9141 RIGID BONDS Info: 18642 DEGREES OF FREEDOM Info: 3127 HYDROGEN GROUPS Info: TOTAL MASS = 55973.9 amu Info: TOTAL CHARGE = 7.82311e-07 e Info: MASS DENSITY = 0.891418 g/cm^3 Info: ATOM DENSITY = 0.0888167 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 0.149638 s, 4.06676 MB of memory in use Info: Startup phase 0 took 0.0343399 s, 4.06685 MB of memory in use Info: Startup phase 1 took 0.047904 s, 5.21385 MB of memory in use Info: Startup phase 2 took 0.0359969 s, 5.2878 MB of memory in use Info: PATCH GRID IS 1 (PERIODIC) BY 1 (PERIODIC) BY 2 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0961213 0.0525154 -0.0773916 Info: LARGEST PATCH (0) HAS 4644 ATOMS Info: CREATING 270 COMPUTE OBJECTS Info: Startup phase 3 took 0.0280051 s, 6.38806 MB of memory in use Info: PME using 2 and 2 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 Info: PME TRANS LOCATIONS: 0 1 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 4 took 0.0279989 s, 7.42474 MB of memory in use Info: Startup phase 5 took 0.0400031 s, 6.80055 MB of memory in use LDB: Measuring processor speeds ... Done. Info: Startup phase 6 took 1.23235 s, 6.80489 MB of memory in use Info: CREATING 270 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 2.64698e-23 AT 11.9138 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 1.40436e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 4.10282e-22 AT 11.9138 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 3.56912e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.86076e-32 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.75473e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.62223e-32 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 2.12237e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 4.1359e-25 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 3.87741e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 5.97409e-16 AT 11.9138 Info: Startup phase 7 took 0.03984 s, 7.37932 MB of memory in use Info: Startup phase 8 took 0.00022316 s, 7.63182 MB of memory in use Info: Finished startup at 1.6363 s, 7.63182 MB of memory in use TCL: Minimizing for 1000 steps PRESSURE: 0 4.92508e+12 -1.72649e+12 3.84782e+12 -1.72649e+12 6.95473e+11 -1.3063e+12 3.84782e+12 -1.3063e+12 3.21172e+12 GPRESSURE: 0 4.92508e+12 -1.72649e+12 3.84782e+12 -1.72649e+12 6.95472e+11 -1.3063e+12 3.84782e+12 -1.3063e+12 3.21172e+12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 71243.9221 16814.5318 348.2546 0.0000 -29158.1720 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 104270.9078 9999999999.9999 9999999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 90 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 1.21377e+10 -3.95758e+09 8.86243e+09 -3.95758e+09 2.42791e+09 -2.94688e+09 8.86243e+09 -2.94688e+09 7.94786e+09 GPRESSURE: 1 1.21371e+10 -3.95778e+09 8.86225e+09 -3.95747e+09 2.4274e+09 -2.94697e+09 8.86238e+09 -2.94699e+09 7.94771e+09 ENERGY: 1 71327.0843 16911.1460 348.8609 0.0000 -29627.7163 2814728615.1121 0.0000 0.0000 0.0000 2814787574.4869 0.0000 2814787574.4869 2814787574.4869 0.0000 7504502279.7417 7504083096.4268 104270.9078 7504502279.7417 7504083096.4268 MINIMIZER SLOWLY MOVING 70 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 2.6079e+08 -6.41606e+07 1.68428e+08 -6.41606e+07 1.35695e+08 -4.43077e+06 1.68428e+08 -4.43077e+06 2.22039e+08 GPRESSURE: 2 2.60255e+08 -6.45418e+07 1.6808e+08 -6.39096e+07 1.35134e+08 -4.41927e+06 1.68305e+08 -4.47851e+06 2.21994e+08 ENERGY: 2 71747.3452 17052.4344 350.7879 0.0000 -29809.7519 77339143.3144 0.0000 0.0000 0.0000 77398484.1300 0.0000 77398484.1300 77398484.1300 0.0000 206174466.1478 205794237.7416 104270.9078 206174466.1478 205794237.7416 MINIMIZER SLOWLY MOVING 49 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.39722e+07 -4.62242e+06 7.5131e+06 -4.62242e+06 1.20788e+07 2.12327e+06 7.5131e+06 2.12327e+06 2.69251e+07 GPRESSURE: 3 2.3408e+07 -4.92783e+06 7.205e+06 -4.32151e+06 1.15829e+07 2.16824e+06 7.34461e+06 2.07307e+06 2.6834e+07 ENERGY: 3 72242.5741 17171.8210 350.5715 0.0000 -29831.9338 7888543.7246 0.0000 0.0000 0.0000 7948476.7573 0.0000 7948476.7573 7948476.7573 0.0000 20992036.3962 20608296.9347 104270.9078 20992036.3962 20608296.9347 MINIMIZER SLOWLY MOVING 31 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 3.60105e+06 264890 1.0055e+06 264890 4.84097e+06 1.55406e+06 1.0055e+06 1.55406e+06 5.67592e+06 GPRESSURE: 4 3.16698e+06 86178.1 881475 613157 4.44108e+06 1.58608e+06 881926 1.57019e+06 5.76875e+06 ENERGY: 4 73016.9596 17284.8051 352.1536 0.0000 -29889.2066 1782028.9271 0.0000 0.0000 0.0000 1842793.6388 0.0000 1842793.6388 1842793.6388 0.0000 4705979.7019 4458938.6055 104270.9078 4705979.7019 4458938.6055 MINIMIZER SLOWLY MOVING 13 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 1.76171e+06 215809 13255.9 215809 2.67788e+06 461639 13255.9 461639 3.34305e+06 GPRESSURE: 5 1.34301e+06 -127984 -150566 454058 2.34413e+06 494675 -120178 463691 3.40931e+06 ENERGY: 5 73431.9547 17347.4810 355.1041 0.0000 -29906.4343 990521.1933 0.0000 0.0000 0.0000 1051749.2989 0.0000 1051749.2989 1051749.2989 0.0000 2594211.6178 2365482.0056 104270.9078 2594211.6178 2365482.0056 MINIMIZER SLOWLY MOVING 8 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 1.50451e+06 190272 -92580.2 190272 2.45604e+06 302823 -92580.2 302823 2.50108e+06 GPRESSURE: 6 1.28098e+06 101935 -278128 371505 2.28293e+06 311978 -181887 342047 2.6059e+06 ENERGY: 6 73649.6392 17337.6228 351.5999 0.0000 -29901.6859 825590.3435 0.0000 0.0000 0.0000 887027.5196 0.0000 887027.5196 887027.5196 0.0000 2153879.6750 2056604.5476 104270.9078 2153879.6750 2056604.5476 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.55673e+12 TO 1.55673e+09 PRESSURE: 7 551099 77973.1 -77853.3 77973.1 708564 9390.63 -77853.3 9390.63 709922 GPRESSURE: 7 539697 66916.9 -50772.3 63241 721180 11546.8 -64961.2 17435.8 722750 ENERGY: 7 76253.1780 17677.8386 353.6335 0.0000 -29838.2404 265894.1935 0.0000 0.0000 0.0000 330340.6031 0.0000 330340.6031 330340.6031 0.0000 656528.2428 661208.9270 104270.9078 656528.2428 661208.9270 PRESSURE: 8 455419 62444.6 -148935 62444.6 480110 -11886.3 -148935 -11886.3 443633 GPRESSURE: 8 498690 86341.4 -106528 45481.2 565431 -1585.99 -157014 4891.93 441558 ENERGY: 8 79979.4697 18097.5998 357.1729 0.0000 -29753.4283 193518.0660 0.0000 0.0000 0.0000 262198.8801 0.0000 262198.8801 262198.8801 0.0000 459720.8299 501892.9338 104270.9078 459720.8299 501892.9338 PRESSURE: 9 1.71786e+06 62712.6 -1.46633e+06 62712.6 607861 66.6997 -1.46633e+06 66.6997 1.7835e+06 GPRESSURE: 9 1.8576e+06 81250 -1.38151e+06 61309.5 785986 -5780.99 -1.63624e+06 198082 1.70012e+06 ENERGY: 9 90851.6065 19349.6268 366.5095 0.0000 -29579.5664 537885.3381 0.0000 0.0000 0.0000 618873.5145 0.0000 618873.5145 618873.5145 0.0000 1369742.6333 1447902.7975 104270.9078 1369742.6333 1447902.7975 LINE MINIMIZER BRACKET: DX 1e-06 2e-06 DU -68141.7 356675 DUDX -1.64206e+11 -1.60814e+09 1.1872e+11 PRESSURE: 10 477798 62022 -178152 62022 467995 -16453.5 -178152 -16453.5 437694 GPRESSURE: 10 537933 99607.6 -129570 51066.2 569570 -5419.4 -195313 286.753 431548 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 80860.3858 18193.5734 358.3359 0.0000 -29735.8956 194344.3028 0.0000 0.0000 0.0000 264020.7023 0.0000 264020.7023 264020.7023 0.0000 461162.3186 513016.9561 104270.9078 461162.3186 513016.9561 LINE MINIMIZER BRACKET: DX 1e-06 2e-07 DU -68141.7 1821.82 DUDX -1.64206e+11 -1.60814e+09 1.9909e+10 PRESSURE: 11 457043 62367.1 -151513 62367.1 478596 -12326.5 -151513 -12326.5 442432 GPRESSURE: 11 501825 87469.7 -108572 45914.2 565448 -1965.69 -160403 4491.13 439984 ENERGY: 11 80065.5181 18106.9223 357.2775 0.0000 -29751.6774 193410.0743 0.0000 0.0000 0.0000 262188.1148 0.0000 262188.1148 262188.1148 0.0000 459356.9836 502418.7428 104270.9078 459356.9836 502418.7428 LINE MINIMIZER BRACKET: DX 2e-08 1.8e-07 DU -10.7653 1832.59 DUDX -1.60814e+09 5.31245e+08 1.9909e+10 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.40621e+11 TO 1.40621e+08 PRESSURE: 12 269474 57084.2 -60987.9 57084.2 340773 -2792.27 -60987.9 -2792.27 317585 GPRESSURE: 12 264696 46581.7 -38497.8 40893.3 358028 190.935 -48712.4 162.794 324216 ENERGY: 12 79877.2588 18034.0566 356.3943 0.0000 -29765.3012 137208.0527 0.0000 0.0000 0.0000 205710.4612 0.0000 205710.4612 205710.4612 0.0000 309277.3130 315646.3273 104270.9078 309277.3130 315646.3273 PRESSURE: 13 278143 48526.5 -71600.9 48526.5 315532 -413.578 -71600.9 -413.578 288525 GPRESSURE: 13 265756 56487.1 -30735.8 39997.8 325143 11990.8 -56501.5 -11737.9 278615 ENERGY: 13 79778.0019 17978.2063 355.7398 0.0000 -29767.7950 131536.9952 0.0000 0.0000 0.0000 199881.1482 0.0000 199881.1482 199881.1482 0.0000 294066.6625 289838.3098 104270.9078 294066.6625 289838.3098 PRESSURE: 14 1.18879e+06 151966 -525204 151966 802368 -172733 -525204 -172733 507864 GPRESSURE: 14 1.13322e+06 221342 -380819 131156 833686 -82617.7 -492445 -220337 420830 ENERGY: 14 79864.2482 17936.3995 355.3499 0.0000 -29756.5157 333657.6243 0.0000 0.0000 0.0000 402057.1062 0.0000 402057.1062 402057.1062 0.0000 833005.7014 795911.8839 104270.9078 833005.7014 795911.8839 LINE MINIMIZER BRACKET: DX 1e-06 2e-06 DU -5829.31 202176 DUDX -1.95085e+10 7.6006e+09 5.69061e+10 PRESSURE: 15 265727 52533.5 -63956 52533.5 316036 -1116.25 -63956 -1116.25 292333 GPRESSURE: 15 256391 52337.6 -32984.9 42515.1 325638 6116.1 -49975 -7104.82 290489 ENERGY: 15 79797.1086 17991.7143 355.9025 0.0000 -29767.8716 130516.5843 0.0000 0.0000 0.0000 198893.4382 0.0000 198893.4382 198893.4382 0.0000 291365.2437 290839.5865 104270.9078 291365.2437 290839.5865 LINE MINIMIZER BRACKET: DX 7.17027e-07 2.82973e-07 DU -6817.02 987.71 DUDX -1.95085e+10 -3.67196e+08 7.6006e+09 PRESSURE: 16 266576 52190.5 -64541.4 52190.5 315742 -1038.48 -64541.4 -1038.48 291801 GPRESSURE: 16 256991 52665.8 -32820.4 42346.3 325264 6577.76 -50474.6 -7481.41 289317 ENERGY: 16 79794.8756 17990.2771 355.8854 0.0000 -29767.8882 130520.2866 0.0000 0.0000 0.0000 198893.4365 0.0000 198893.4365 198893.4365 0.0000 291372.9490 290524.0544 104270.9078 291372.9490 290524.0544 LINE MINIMIZER BRACKET: DX 2.82973e-08 2.54675e-07 DU -0.00170133 987.712 DUDX -3.67196e+08 3.68751e+08 7.6006e+09 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.86224e+10 TO 1.86224e+07 PRESSURE: 17 214081 63709.3 -52312 63709.3 280603 -5194.21 -52312 -5194.21 266634 GPRESSURE: 17 207565 56359.2 -30914.5 53917.3 288106 -2865.98 -40483.8 -6334.77 269720 ENERGY: 17 79726.0423 17986.5573 356.0484 0.0000 -29773.9608 116462.3939 0.0000 0.0000 0.0000 184757.0811 0.0000 184757.0811 184757.0811 0.0000 253772.4931 255130.3043 104270.9078 253772.4931 255130.3043 PRESSURE: 18 185171 65659.9 -48768.2 65659.9 256266 -6495.43 -48768.2 -6495.43 247747 GPRESSURE: 18 180174 55075.4 -32966.3 56596.7 262480 -6441.72 -38537.8 -5289.44 252932 ENERGY: 18 79667.7171 17984.0873 356.1853 0.0000 -29778.1260 107481.6954 0.0000 0.0000 0.0000 175711.5590 0.0000 175711.5590 175711.5590 0.0000 229728.0787 231862.0320 104270.9078 229728.0787 231862.0320 PRESSURE: 19 155575 63508.6 -52940.5 63508.6 220254 -7267.41 -52940.5 -7267.41 222408 GPRESSURE: 19 152379 50840.4 -41671.1 56008.7 225141 -8747 -45248.7 -4500.31 227424 ENERGY: 19 79582.7219 17983.1063 356.3971 0.0000 -29781.7247 96175.4761 0.0000 0.0000 0.0000 164315.9767 0.0000 164315.9767 164315.9767 0.0000 199412.0670 201647.9831 104270.9078 199412.0670 201647.9831 PRESSURE: 20 245292 68555.2 -181684 68555.2 171116 -17771.8 -181684 -17771.8 302531 GPRESSURE: 20 250926 47960.6 -166296 63058.9 174045 -20053.2 -182947 -7318.77 299102 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 79545.2427 17997.1110 356.6707 0.0000 -29773.2625 111360.9747 0.0000 0.0000 0.0000 179486.7367 0.0000 179486.7367 179486.7367 0.0000 239646.1702 241357.5158 104270.9078 239646.1702 241357.5158 LINE MINIMIZER BRACKET: DX 2e-06 4e-06 DU -11395.6 15170.8 DUDX -7.5873e+09 -3.98671e+09 1.50684e+10 PRESSURE: 21 151483 62202.3 -61380.5 62202.3 205319 -7643.72 -61380.5 -7643.72 216989 GPRESSURE: 21 149299 48830.8 -50589.6 55328.1 209806 -9427.46 -54992.9 -4342.84 220840 ENERGY: 21 79555.8419 17984.6861 356.4819 0.0000 -29781.4400 93148.7284 0.0000 0.0000 0.0000 161264.2984 0.0000 161264.2984 161264.2984 0.0000 191263.6084 193315.0186 104270.9078 191263.6084 193315.0186 LINE MINIMIZER BRACKET: DX 1.02494e-06 2.97506e-06 DU -3051.68 18222.4 DUDX -3.98671e+09 -1.82789e+09 1.50684e+10 PRESSURE: 22 152329 61892.7 -65857.8 61892.7 200720 -7853.96 -65857.8 -7853.96 216999 GPRESSURE: 22 150581 48182.1 -55000.9 55196.6 205085 -9719.19 -59965 -4275.58 220330 ENERGY: 22 79549.4534 17985.5248 356.5075 0.0000 -29781.0493 92689.9904 0.0000 0.0000 0.0000 160800.4268 0.0000 160800.4268 160800.4268 0.0000 190016.0229 191998.9255 104270.9078 190016.0229 191998.9255 LINE MINIMIZER BRACKET: DX 3.4189e-07 2.63317e-06 DU -463.872 18686.3 DUDX -1.82789e+09 -8.56235e+08 1.50684e+10 PRESSURE: 23 153960 61726.2 -70115.8 61726.2 197297 -8070.1 -70115.8 -8070.1 217863 GPRESSURE: 23 152605 47687.7 -59124.1 55157.9 201567 -9994.44 -64642.8 -4213.25 220740 ENERGY: 23 79545.4256 17986.2760 356.5264 0.0000 -29780.6490 92580.9302 0.0000 0.0000 0.0000 160688.5092 0.0000 160688.5092 160688.5092 0.0000 189706.6006 191637.4341 104270.9078 189706.6006 191637.4341 LINE MINIMIZER BRACKET: DX 2.63317e-07 2.36985e-06 DU -111.918 18798.2 DUDX -8.56235e+08 2.88613e+07 1.50684e+10 PRESSURE: 24 153754 61739.5 -69653.4 61739.5 197635 -8045.87 -69653.4 -8045.87 217738 GPRESSURE: 24 152357 47737 -58678.7 55158.8 201914 -9964.41 -64136.6 -4219.97 220663 ENERGY: 24 79545.7933 17986.1968 356.5246 0.0000 -29780.6927 92581.1794 0.0000 0.0000 0.0000 160689.0013 0.0000 160689.0013 160689.0013 0.0000 189708.9010 191644.8736 104270.9078 189708.9010 191644.8736 LINE MINIMIZER BRACKET: DX 2.63317e-08 2.36985e-06 DU -0.492109 18798.2 DUDX -6.59814e+07 2.88613e+07 1.50684e+10 PRESSURE: 25 153897 61730.2 -69974.6 61730.2 197399 -8062.68 -69974.6 -8062.68 217824 GPRESSURE: 25 152529 47702.7 -58988.1 55158.1 201672 -9985.26 -64488.3 -4215.3 220716 ENERGY: 25 79545.5364 17986.2518 356.5259 0.0000 -29780.6624 92580.7426 0.0000 0.0000 0.0000 160688.3943 0.0000 160688.3943 160688.3943 0.0000 189706.6081 191638.9992 104270.9078 189706.6081 191638.9992 LINE MINIMIZER BRACKET: DX 1.83405e-08 7.99122e-09 DU -0.607036 0.114927 DUDX -6.59814e+07 -77393.9 2.88613e+07 LINE MINIMIZER REDUCING GRADIENT FROM 9.36168e+09 TO 9.36168e+06 PRESSURE: 26 122721 60007.6 -56833.3 60007.6 179850 -7052.9 -56833.3 -7052.9 189199 GPRESSURE: 26 121240 48480.7 -46283.5 53370.8 183716 -9329.18 -50392.8 -4018.66 192788 ENERGY: 26 79350.5269 17976.4435 356.1526 0.0000 -29785.3109 82934.7895 0.0000 0.0000 0.0000 150832.6015 0.0000 150832.6015 150832.6015 0.0000 163923.0769 165914.5940 104270.9078 163923.0769 165914.5940 PRESSURE: 27 102414 58555.6 -50931.6 58555.6 164136 -6122.1 -50931.6 -6122.1 168411 GPRESSURE: 27 101239 48620.1 -40374.6 51838.8 167631 -8766.23 -43899.1 -3347.34 172393 ENERGY: 27 79168.6135 17969.2058 355.7981 0.0000 -29789.0468 75854.9822 0.0000 0.0000 0.0000 143559.5528 0.0000 143559.5528 143559.5528 0.0000 144986.7794 147087.3860 104270.9078 144986.7794 147087.3860 PRESSURE: 28 75844.7 56364.6 -46942.9 56364.6 137373 -4575 -46942.9 -4575 138387 GPRESSURE: 28 75550.5 48483.6 -35923.8 49447.2 140254 -7941.12 -39093.5 -1867.81 142813 ENERGY: 28 78844.4718 17963.1473 355.1809 0.0000 -29794.2866 65478.1820 0.0000 0.0000 0.0000 132846.6953 0.0000 132846.6953 132846.6953 0.0000 117201.7640 119539.3135 104270.9078 117201.7640 119539.3135 PRESSURE: 29 44177.5 53990.9 -45619.9 53990.9 98097.5 -2600.55 -45619.9 -2600.55 99297.6 GPRESSURE: 29 45367.6 48585.2 -33505.6 46483.6 100287 -7219.28 -36670.5 -218.685 104132 ENERGY: 29 78366.3210 17982.9327 354.5343 0.0000 -29798.1834 51826.9542 0.0000 0.0000 0.0000 118732.5587 0.0000 118732.5587 118732.5587 0.0000 80524.1936 83262.2961 104270.9078 80524.1936 83262.2961 PRESSURE: 30 13030.6 53673.2 -43301.3 53673.2 55158.1 -1704.46 -43301.3 -1704.46 58517.2 GPRESSURE: 30 15836.5 50784.9 -30492.3 43812.1 57194.1 -8581.22 -33698.4 -1913.66 63512.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 78216.5930 18116.0299 356.0602 0.0000 -29789.6159 37810.7413 0.0000 0.0000 0.0000 104709.8085 0.0000 104709.8085 104709.8085 0.0000 42235.2708 45514.2605 104270.9078 42235.2708 45514.2605 PRESSURE: 31 -5261.59 58184.3 -34232.9 58184.3 36945 -7701.85 -34232.9 -7701.85 38698.6 GPRESSURE: 31 -979.8 51893.2 -37390.3 39379 36057.4 -34490.9 -27432.4 -18454.6 47627.3 ENERGY: 31 81739.7358 18681.3860 364.1181 0.0000 -29733.1744 32206.7403 0.0000 0.0000 0.0000 103258.8058 0.0000 103258.8058 103258.8058 0.0000 23460.6749 27568.2927 104270.9078 23460.6749 27568.2927 PRESSURE: 32 126448 126869 -43508.7 126869 312758 -207566 -43508.7 -207566 211894 GPRESSURE: 32 102311 105715 -89050.9 17392.9 556264 -291145 58102.7 -481187 302031 ENERGY: 32 105694.0087 20487.1598 378.6675 0.0000 -29532.1470 111145.1983 0.0000 0.0000 0.0000 208172.8874 0.0000 208172.8874 208172.8874 0.0000 217033.2540 320201.9535 104270.9078 217033.2540 320201.9535 LINE MINIMIZER BRACKET: DX 2.02058e-05 4.04115e-05 DU -1451 104914 DUDX -7.80165e+08 5.14925e+08 6.78718e+09 PRESSURE: 33 -1433.57 55545.9 -38271.8 55545.9 37684.3 -3335.34 -38271.8 -3335.34 41227.3 GPRESSURE: 33 2693.96 52138.5 -30965 41212.9 38735.8 -17294.6 -30117.2 -8310.87 47732.9 ENERGY: 33 79532.4235 18387.1213 360.1433 0.0000 -29763.2704 32328.1440 0.0000 0.0000 0.0000 100844.5617 0.0000 100844.5617 100844.5617 0.0000 25826.0022 29720.9061 104270.9078 25826.0022 29720.9061 LINE MINIMIZER BRACKET: DX 1.13394e-05 8.86638e-06 DU -3865.25 2414.24 DUDX -7.80165e+08 2.83391e+07 5.14925e+08 PRESSURE: 34 -507.726 55322.2 -38822.5 55322.2 38504.3 -3036.53 -38822.5 -3036.53 42120.5 GPRESSURE: 34 3500.45 52147.7 -30539.2 41484 39763.4 -15842.9 -30453.5 -7436.97 48383.1 ENERGY: 34 79325.9162 18354.4615 359.6853 0.0000 -29766.5595 32575.7900 0.0000 0.0000 0.0000 100849.2935 0.0000 100849.2935 100849.2935 0.0000 26705.6716 30548.9549 104270.9078 26705.6716 30548.9549 LINE MINIMIZER BRACKET: DX 1.13394e-06 8.86638e-06 DU -4.73182 2414.24 DUDX -3.698e+07 2.83391e+07 5.14925e+08 LINE MINIMIZER REDUCING GRADIENT FROM 1.54048e+09 TO 1.54048e+06 PRESSURE: 35 -10418 45927 -38404.7 45927 22273.9 -689.261 -38404.7 -689.261 27616.6 GPRESSURE: 35 -2721.83 43004.6 -26761.1 38490.7 28645.9 -3053.08 -30024.4 2625.41 39052.9 ENERGY: 35 78158.2605 18288.7537 359.3611 0.0000 -29777.9338 27319.9766 0.0000 0.0000 0.0000 94348.4181 0.0000 94348.4181 94348.4181 0.0000 13157.5155 21658.9757 104270.9078 13157.5155 21658.9757 PRESSURE: 36 -14414.9 42440.6 -37682.8 42440.6 15722.7 893.692 -37682.8 893.692 21574.3 GPRESSURE: 36 -5887.05 39356.8 -26389.7 36778.7 22936.3 -351.624 -29459.2 5857.33 33930.6 ENERGY: 36 77060.8184 18227.6052 359.0573 0.0000 -29789.9129 25077.7776 0.0000 0.0000 0.0000 90935.3456 0.0000 90935.3456 90935.3456 0.0000 7627.3468 16993.2903 104270.9078 7627.3468 16993.2903 PRESSURE: 37 -16631.6 39389.4 -36497.4 39389.4 9683.02 2734.99 -36497.4 2734.99 16388.4 GPRESSURE: 37 -7583.26 36717.8 -26078.8 34905.6 17647.4 1423.16 -28731.2 8266.27 28749.4 ENERGY: 37 75078.5443 18118.2757 358.5834 0.0000 -29815.5986 23095.6390 0.0000 0.0000 0.0000 86835.4438 0.0000 86835.4438 86835.4438 0.0000 3146.5794 12937.8568 104270.9078 3146.5794 12937.8568 PRESSURE: 38 -6569.4 36073.4 -37986.5 36073.4 5991.2 4579.51 -37986.5 4579.51 13837.2 GPRESSURE: 38 7640.02 38882 -31704.3 33013 16493.3 3430.99 -31798.4 9023.97 27176.5 ENERGY: 38 71976.5272 17948.5578 358.6164 0.0000 -29872.9087 23138.9657 0.0000 0.0000 0.0000 83549.7583 0.0000 83549.7583 83549.7583 0.0000 4419.6747 17103.2709 104270.9078 4419.6747 17103.2709 PRESSURE: 39 92765.7 -5321.21 -81732.4 -5321.21 37752.4 29452 -81732.4 29452 34001.6 GPRESSURE: 39 125964 20676.6 -81885 -16975.6 39472.9 40568.4 -85238.5 23211.8 57040.3 ENERGY: 39 69321.0204 17799.9908 362.2035 0.0000 -29973.8763 41930.2087 0.0000 0.0000 0.0000 99439.5471 0.0000 99439.5471 99439.5471 0.0000 54839.8618 74158.9629 104270.9078 54839.8618 74158.9629 LINE MINIMIZER BRACKET: DX 2.54949e-05 5.09898e-05 DU -3285.69 15889.8 DUDX -2.45332e+08 2.59074e+06 6.55275e+08 PRESSURE: 40 -8790.89 36425.8 -37396.6 36425.8 6045.3 4428.01 -37396.6 4428.01 13786.8 GPRESSURE: 40 4215.78 38082 -30178.1 33233.1 16272 3229.85 -30895.9 9176.13 26813.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 72234.4349 17962.6532 358.5445 0.0000 -29866.9296 22894.4083 0.0000 0.0000 0.0000 83583.1113 0.0000 83583.1113 83583.1113 0.0000 3680.3879 15767.0331 104270.9078 3680.3879 15767.0331 LINE MINIMIZER BRACKET: DX 2.54949e-06 5.09898e-05 DU -33.353 15889.8 DUDX -2.83834e+07 2.59074e+06 6.55275e+08 PRESSURE: 41 -6808.53 36110.9 -37920.6 36110.9 5993.72 4563.79 -37920.6 4563.79 13828.8 GPRESSURE: 41 7268.84 38793.9 -31535.5 33038.4 16469.3 3409.03 -31697.8 9042.21 27132.9 ENERGY: 41 72001.7912 17949.9386 358.6085 0.0000 -29872.3105 23111.4775 0.0000 0.0000 0.0000 83549.5053 0.0000 83549.5053 83549.5053 0.0000 4337.9848 16957.0137 104270.9078 4337.9848 16957.0137 LINE MINIMIZER BRACKET: DX 2.29454e-06 2.54949e-07 DU -33.606 0.252997 DUDX -2.83834e+07 -606557 2.59074e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.12283e+08 TO 812283 PRESSURE: 42 -23805.9 32249.9 -29701 32249.9 5128.66 5835.85 -29701 5835.85 8393.16 GPRESSURE: 42 -16714.1 31488.7 -19458.7 34878.7 11067.3 2518.75 -20451.8 9814.73 18340.6 ENERGY: 42 67184.7535 17629.0649 359.6513 0.0000 -29926.1527 19317.2918 0.0000 0.0000 0.0000 74564.6088 0.0000 74564.6088 74564.6088 0.0000 -3428.0201 4231.2736 104270.9078 -3428.0201 4231.2736 PRESSURE: 43 -24659 25622.1 -28526.8 25622.1 22966.5 14645.1 -28526.8 14645.1 10810 GPRESSURE: 43 -26628.4 29571.6 -13415.6 76652.7 2033.26 -17896.5 520.667 7470.95 7354.81 ENERGY: 43 62960.3907 17320.8361 360.6452 0.0000 -29992.6168 20966.2645 0.0000 0.0000 0.0000 71615.5197 0.0000 71615.5197 71615.5197 0.0000 3039.1616 -5746.7711 104270.9078 3039.1616 -5746.7711 PRESSURE: 44 12363.5 142313 18062.5 142313 428076 160071 18062.5 160071 65141.4 GPRESSURE: 44 121773 88300.7 -37627.5 484440 261247 -57947.4 145720 103999 -3068.13 ENERGY: 44 56290.2230 16756.6935 361.9393 0.0000 -30145.2211 81813.3038 0.0000 0.0000 0.0000 125076.9385 0.0000 125076.9385 125076.9385 0.0000 168526.9886 126650.4862 104270.9078 168526.9886 126650.4862 LINE MINIMIZER BRACKET: DX 1.93942e-05 3.87884e-05 DU -2949.09 53461.4 DUDX -2.92043e+08 4.9336e+07 5.40743e+08 PRESSURE: 45 -24664.5 26571.5 -28564.1 26571.5 18498.1 12654.7 -28564.1 12654.7 10045.9 GPRESSURE: 45 -25049.9 29675.3 -14362.9 65205.2 4369.69 -12271.7 -4595.13 8282.94 9865.27 ENERGY: 45 63445.8086 17357.7985 360.5324 0.0000 -29984.0246 20400.5841 0.0000 0.0000 0.0000 71580.6990 0.0000 71580.6990 71580.6990 0.0000 1293.1897 -3604.9812 104270.9078 1293.1897 -3604.9812 LINE MINIMIZER BRACKET: DX 1.70187e-05 2.37549e-06 DU -2983.91 34.8206 DUDX -2.92043e+08 -1.80746e+07 4.9336e+07 PRESSURE: 46 -24663 26310.2 -28552.7 26310.2 19632.1 13164.8 -28552.7 13164.8 10238.8 GPRESSURE: 46 -25478.8 29644.3 -14105.3 68063.7 3788 -13674.8 -3303.56 8084.66 9229.78 ENERGY: 46 63310.8957 17347.5697 360.5639 0.0000 -29986.3867 20541.8825 0.0000 0.0000 0.0000 71574.5251 0.0000 71574.5251 71574.5251 0.0000 1735.9844 -4153.6867 104270.9078 1735.9844 -4153.6867 LINE MINIMIZER BRACKET: DX 6.55855e-07 1.71963e-06 DU -6.17397 40.9946 DUDX -1.80746e+07 -613961 4.9336e+07 LINE MINIMIZER REDUCING GRADIENT FROM 2.80009e+09 TO 2.80009e+06 PRESSURE: 47 -24678.4 26904.8 -23764 26904.8 3174.26 6132.16 -23764 6132.16 7554.76 GPRESSURE: 47 -15759.3 24328.7 -16231.7 20737.1 15360.7 9090.97 -18145.5 12050.6 17109.8 ENERGY: 47 58147.9401 16892.6858 362.6228 0.0000 -30142.6584 17222.5186 0.0000 0.0000 0.0000 62483.1089 0.0000 62483.1089 62483.1089 0.0000 -4649.7975 5570.3967 104270.9078 -4649.7975 5570.3967 PRESSURE: 48 -22970 23295.5 -21121.5 23295.5 4276.11 7430.06 -21121.5 7430.06 10631 GPRESSURE: 48 -13896.2 20556.5 -13849.2 16878.5 17428.4 10724.2 -15251.9 12993.3 19125.7 ENERGY: 48 54470.7887 16506.3802 363.0113 0.0000 -30286.3713 17325.2413 0.0000 0.0000 0.0000 58379.0503 0.0000 58379.0503 58379.0503 0.0000 -2687.6134 7552.6240 104270.9078 -2687.6134 7552.6240 PRESSURE: 49 -13678.4 18846.8 -11962.3 18846.8 11440.5 11772.7 -11962.3 11772.7 25282.2 GPRESSURE: 49 6804.07 2626.5 -5232.48 9758.8 24994.1 17169 -10417.6 21068.3 41574.5 ENERGY: 49 51525.3856 15867.6453 361.3083 0.0000 -30552.8049 20845.4184 0.0000 0.0000 0.0000 58046.9527 0.0000 58046.9527 58046.9527 0.0000 7681.4343 24457.5649 104270.9078 7681.4343 24457.5649 LDB: ============= START OF LOAD BALANCING ============== 26.0113 LDB: ============== END OF LOAD BALANCING =============== 26.0115 PRESSURE: 50 6.40845e+07 2.00041e+07 9.43624e+06 2.00041e+07 6.39838e+06 2.94439e+06 9.43624e+06 2.94439e+06 1.72019e+06 GPRESSURE: 50 6.43593e+07 1.95011e+07 9.55194e+06 2.00867e+07 6.14358e+06 3.00458e+06 9.49593e+06 3.03202e+06 1.78328e+06 Info: Initial time: 2 CPUs 0.485415 s/step 2.80912 days/ns 12.5015 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 63742.5314 15312.9647 359.1012 0.0000 -31197.6855 9047272.8900 0.0000 0.0000 0.0000 9095489.8019 0.0000 9095489.8019 9095489.8019 0.0000 24067675.4639 24095377.7226 104270.9078 24067675.4639 24095377.7226 LINE MINIMIZER BRACKET: DX 2.83749e-05 5.67499e-05 DU -332.098 9.03744e+06 DUDX -2.29097e+08 2.85404e+08 8.38798e+09 PRESSURE: 51 -20694.5 20031.6 -17071.3 20031.6 7050.76 9359.57 -17071.3 9359.57 15070 GPRESSURE: 51 -6753.76 12916 -12023 12776.1 21035.1 12938.2 -16082.7 19341.5 27716.3 ENERGY: 51 52200.5650 16144.2143 362.2377 0.0000 -30423.2685 18172.1367 0.0000 0.0000 0.0000 56455.8852 0.0000 56455.8852 56455.8852 0.0000 475.4216 13999.2094 104270.9078 475.4216 13999.2094 LINE MINIMIZER BRACKET: DX 1.47464e-05 1.36286e-05 DU -1923.17 1591.07 DUDX -2.29097e+08 -1.73459e+07 2.85404e+08 PRESSURE: 52 -20311.3 19808.6 -16689.3 19808.6 7387.18 9535.76 -16689.3 9535.76 15780.4 GPRESSURE: 52 -5924.04 12209.8 -11667.3 12335.1 21501.5 13243.5 -15865.7 19702.1 28714.9 ENERGY: 52 52071.1590 16114.8590 362.1189 0.0000 -30435.9065 18335.7039 0.0000 0.0000 0.0000 56447.9344 0.0000 56447.9344 56447.9344 0.0000 952.0879 14764.1187 104270.9078 952.0879 14764.1187 LINE MINIMIZER BRACKET: DX 1.36286e-06 1.22657e-05 DU -7.95084 1599.02 DUDX -1.73459e+07 5.80338e+06 2.85404e+08 PRESSURE: 53 -20410.9 19862.9 -16785.6 19862.9 7301.88 9491.04 -16785.6 9491.04 15597.8 GPRESSURE: 53 -6136.63 12388.4 -11760.1 12443.9 21385.3 13166 -15925.3 19615.4 28460.9 ENERGY: 53 52102.1442 16122.1164 362.1480 0.0000 -30432.7508 18293.2988 0.0000 0.0000 0.0000 56446.9566 0.0000 56446.9566 56446.9566 0.0000 829.5952 14569.8594 104270.9078 829.5952 14569.8594 LINE MINIMIZER BRACKET: DX 1.02304e-06 3.3982e-07 DU -8.92865 0.977809 DUDX -1.73459e+07 -39303.1 5.80338e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.99084e+08 TO 399084 PRESSURE: 54 -22492.9 23824.2 -11836.1 23824.2 -8863.91 3863.86 -11836.1 3863.86 4800.08 GPRESSURE: 54 -9313.63 17567.4 -9082.58 18012.9 2794.29 8671.2 -10703.4 10362.6 17882.8 ENERGY: 54 47085.6420 15630.9892 366.7268 0.0000 -30554.9698 13968.9055 0.0000 0.0000 0.0000 46497.2937 0.0000 46497.2937 46497.2937 0.0000 -8852.2337 3787.8304 104270.9078 -8852.2337 3787.8304 PRESSURE: 55 -15581.4 25853.2 -6075.31 25853.2 -1468.14 12602.9 -6075.31 12602.9 12700.8 GPRESSURE: 55 361.521 17574.5 -467.636 20650.7 8850.81 19824.3 -4522.23 18081.2 29424.6 ENERGY: 55 43309.1968 15242.8924 369.2480 0.0000 -30684.6837 16294.6400 0.0000 0.0000 0.0000 44531.2935 0.0000 44531.2935 44531.2935 0.0000 -1449.5617 12878.9847 104270.9078 -1449.5617 12878.9847 PRESSURE: 56 155120 366228 212093 366228 1.3692e+06 796505 212093 796505 476316 GPRESSURE: 56 196014 277771 236734 365051 1.31322e+06 818420 208410 783110 500845 ENERGY: 56 39811.0685 14738.6429 370.2290 0.0000 -30948.5056 266755.2823 0.0000 0.0000 0.0000 290726.7171 0.0000 290726.7171 290726.7171 0.0000 666880.0564 670026.7575 104270.9078 666880.0564 670026.7575 LINE MINIMIZER BRACKET: DX 5.08724e-05 0.000101745 DU -1966 246195 DUDX -1.11123e+08 7.91579e+07 1.38248e+09 PRESSURE: 57 -19743.5 24536.6 -9039.83 24536.6 -6992.22 7367.39 -9039.83 7367.39 7727.65 GPRESSURE: 57 -5724.81 17152.5 -5885.2 18993.2 3922.44 13209.1 -7945.82 13055.6 22220.7 ENERGY: 57 44434.8329 15362.2654 368.4986 0.0000 -30641.2884 14585.4065 0.0000 0.0000 0.0000 44109.7149 0.0000 44109.7149 44109.7149 0.0000 -6336.0299 6806.1070 104270.9078 -6336.0299 6806.1070 LINE MINIMIZER BRACKET: DX 3.37806e-05 1.70918e-05 DU -2387.58 421.579 DUDX -1.11123e+08 -1.92658e+07 7.91579e+07 PRESSURE: 58 -19112.2 24727.8 -8546.67 24727.8 -6159.81 8219.43 -8546.67 8219.43 8531.79 GPRESSURE: 58 -4830.95 17151.4 -5109.98 19242 4643.5 14275 -7403.76 13841.3 23362.7 ENERGY: 58 44175.4061 15335.0701 368.6896 0.0000 -30650.8540 14839.4741 0.0000 0.0000 0.0000 44067.7860 0.0000 44067.7860 44067.7860 0.0000 -5580.0719 7725.0992 104270.9078 -5580.0719 7725.0992 LINE MINIMIZER BRACKET: DX 3.74775e-06 1.3344e-05 DU -41.9289 463.507 DUDX -1.92658e+07 -2.74054e+06 7.91579e+07 PRESSURE: 59 -18858 24806.9 -8353.94 24806.9 -5819.63 8557.07 -8353.94 8557.07 8851.8 GPRESSURE: 59 -4466.86 17160.1 -4791.3 19344 4941.74 14698.9 -7187.95 14157.4 23819.7 ENERGY: 59 44084.7362 15325.5271 368.7535 0.0000 -30654.2550 14943.6350 0.0000 0.0000 0.0000 44068.3968 0.0000 44068.3968 44068.3968 0.0000 -5275.2667 8098.1759 104270.9078 -5275.2667 8098.1759 LINE MINIMIZER BRACKET: DX 3.74775e-06 1.3344e-06 DU -41.9289 0.610787 DUDX -1.92658e+07 -2.74054e+06 3.7087e+06 PRESSURE: 60 -19005.3 24761 -8465.26 24761 -6017.05 8361.75 -8465.26 8361.75 8666.61 GPRESSURE: 60 -4678.13 17154.5 -4976.4 19284.8 4768.44 14453.6 -7312.84 13974.2 23555.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 44136.4498 15330.9725 368.7172 0.0000 -30652.3120 14883.1673 0.0000 0.0000 0.0000 44066.9949 0.0000 44066.9949 44066.9949 0.0000 -5451.9165 7881.7987 104270.9078 -5451.9165 7881.7987 LINE MINIMIZER BRACKET: DX 5.71715e-07 7.6269e-07 DU -0.791166 1.40195 DUDX -2.74054e+06 -16207.9 3.7087e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.72123e+08 TO 372123 PRESSURE: 61 -16342.2 22598.4 -7552.52 22598.4 -11106.8 3225.25 -7552.52 3225.25 4603.06 GPRESSURE: 61 -3711.34 15576.1 -4981.8 18007.7 -1080.66 7800.59 -6189.32 8187.76 17933.3 ENERGY: 61 39005.5723 14848.2588 369.1430 0.0000 -30763.8547 13163.3841 0.0000 0.0000 0.0000 36622.5036 0.0000 36622.5036 36622.5036 0.0000 -7615.3389 4380.4472 104270.9078 -7615.3389 4380.4472 PRESSURE: 62 -13247.1 20784.9 -6922.27 20784.9 -9265.07 4204.63 -6922.27 4204.63 6360.94 GPRESSURE: 62 -1602.97 13468.2 -5139.02 16769 -46.724 8187.77 -5442.59 8757.06 19387.5 ENERGY: 62 34830.6400 14419.9869 368.7810 0.0000 -30871.3971 13286.1687 0.0000 0.0000 0.0000 32034.1794 0.0000 32034.1794 32034.1794 0.0000 -5383.7497 5912.6185 104270.9078 -5383.7497 5912.6185 PRESSURE: 63 11722.1 -22676.7 -47784.3 -22676.7 98014.7 110241 -47784.3 110241 119818 GPRESSURE: 63 21564.5 -38163.8 -53716.3 -21157.3 115421 130193 -41545.2 126312 151265 ENERGY: 63 28888.2476 13832.0681 366.1779 0.0000 -31139.9381 43105.0868 0.0000 0.0000 0.0000 55051.6423 0.0000 55051.6423 55051.6423 0.0000 76518.2201 96083.6609 104270.9078 76518.2201 96083.6609 LINE MINIMIZER BRACKET: DX 3.1705e-05 6.34099e-05 DU -4588.32 23017.5 DUDX -1.7498e+08 -1.12352e+08 2.32274e+09 PRESSURE: 64 -12392.4 20326.4 -6890.43 20326.4 -8305.58 4910.18 -6890.43 4910.18 7331.38 GPRESSURE: 64 -857.68 12807.3 -5248.32 16459.5 677.288 8844.83 -5346.19 9404.05 20448.5 ENERGY: 64 33974.4937 14328.8369 368.5978 0.0000 -30899.2836 13493.9948 0.0000 0.0000 0.0000 31266.6396 0.0000 31266.6396 31266.6396 0.0000 -4455.5511 6756.0282 104270.9078 -4455.5511 6756.0282 LINE MINIMIZER BRACKET: DX 7.49374e-06 5.59162e-05 DU -767.54 23785 DUDX -1.12352e+08 -9.1573e+07 2.32274e+09 PRESSURE: 65 -11706.9 19926.5 -6945.41 19926.5 -7320.62 5691.24 -6945.41 5691.24 8346.36 GPRESSURE: 65 -226.1 12218.4 -5404.87 16177.3 1480.02 9625.79 -5345.51 10161.1 21582.5 ENERGY: 65 33363.6593 14266.0290 368.4370 0.0000 -30921.0446 13731.6869 0.0000 0.0000 0.0000 30808.7677 0.0000 30808.7677 30808.7677 0.0000 -3560.3805 7612.1445 104270.9078 -3560.3805 7612.1445 LINE MINIMIZER BRACKET: DX 5.59162e-06 5.03246e-05 DU -457.872 24242.9 DUDX -9.1573e+07 -7.1316e+07 2.32274e+09 PRESSURE: 66 -11041.5 19488.5 -7088.19 19488.5 -6136.99 6679.67 -7088.19 6679.67 9578.19 GPRESSURE: 66 406.121 11577.7 -5644.02 15853.8 2502.46 10654.2 -5430.89 11152.1 22972.4 ENERGY: 66 32832.3225 14214.7409 368.2751 0.0000 -30941.3354 14033.2288 0.0000 0.0000 0.0000 30507.2320 0.0000 30507.2320 30507.2320 0.0000 -2533.4315 8627.0014 104270.9078 -2533.4315 8627.0014 LINE MINIMIZER BRACKET: DX 5.03246e-06 4.52921e-05 DU -301.536 24544.4 DUDX -7.1316e+07 -4.74158e+07 2.32274e+09 PRESSURE: 67 -10388.7 18991.8 -7331.08 18991.8 -4723.19 7907.79 -7331.08 7907.79 11056.8 GPRESSURE: 67 1037.25 10866.7 -5986.61 15470.9 3783.04 11966.6 -5613.35 12413.3 24651.3 ENERGY: 67 32368.0353 14173.1243 368.1155 0.0000 -30960.1313 14404.7725 0.0000 0.0000 0.0000 30353.9163 0.0000 30353.9163 30353.9163 0.0000 -1351.6982 9823.8554 104270.9078 -1351.6982 9823.8554 LINE MINIMIZER BRACKET: DX 4.52921e-06 4.07629e-05 DU -153.316 24697.7 DUDX -4.74158e+07 -1.89486e+07 2.32274e+09 PRESSURE: 68 -9741.72 18417.3 -7686.09 18417.3 -3051.44 9404.82 -7686.09 9404.82 12809.3 GPRESSURE: 68 1668.38 10068.1 -6451.22 15013.1 5356.19 13596.4 -5902.66 13978 26650 ENERGY: 68 31961.3312 14138.6827 367.9609 0.0000 -30977.4391 14852.0997 0.0000 0.0000 0.0000 30342.6355 0.0000 30342.6355 30342.6355 0.0000 5.3743 11224.8424 104270.9078 5.3743 11224.8424 LINE MINIMIZER BRACKET: DX 4.07629e-06 3.66866e-05 DU -11.2808 24709 DUDX -1.89486e+07 1.49963e+07 2.32274e+09 PRESSURE: 69 -10022.9 18677.9 -7517.11 18677.9 -3811.94 8718.87 -7517.11 8718.87 12011.7 GPRESSURE: 69 1393.67 10427.3 -6233.04 15222.4 4633.9 12846.4 -5763.1 13258.1 25739.4 ENERGY: 69 32131.6945 14152.9425 368.0274 0.0000 -30970.0917 14647.8600 0.0000 0.0000 0.0000 30330.4328 0.0000 30330.4328 30330.4328 0.0000 -607.7040 10588.9853 104270.9078 -607.7040 10588.9853 LINE MINIMIZER BRACKET: DX 2.35567e-06 1.72062e-06 DU -23.4835 12.2027 DUDX -1.89486e+07 -501382 1.49963e+07 PRESSURE: 70 -9995.36 18653.1 -7532.66 18653.1 -3739.71 8783.7 -7532.66 8783.7 12087.5 GPRESSURE: 70 1420.57 10393 -6253.31 15202.6 4702.06 12917.1 -5775.83 13326 25825.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 32114.5713 14151.5003 368.0209 0.0000 -30970.8237 14667.2040 0.0000 0.0000 0.0000 30330.4727 0.0000 30330.4727 30330.4727 0.0000 -549.1986 10649.4705 104270.9078 -549.1986 10649.4705 LINE MINIMIZER BRACKET: DX 2.35567e-06 1.72062e-07 DU -23.4835 0.0398788 DUDX -1.89486e+07 -501382 966129 LINE MINIMIZER REDUCING GRADIENT FROM 3.21192e+08 TO 321192 PRESSURE: 71 -10330.8 16454.8 -6357.64 16454.8 -8752.11 4022.03 -6357.64 4022.03 9545.87 GPRESSURE: 71 -239.572 13084.9 -5435.73 12728.4 2734.46 6945.6 -5313.25 9577.17 22264.7 ENERGY: 71 28140.5377 13712.4946 366.1117 0.0000 -31128.0707 12951.4978 0.0000 0.0000 0.0000 24042.5712 0.0000 24042.5712 24042.5712 0.0000 -3179.0272 8253.1838 104270.9078 -3179.0272 8253.1838 PRESSURE: 72 -8048.28 14313.6 -5571.64 14313.6 -8341.16 3371.63 -5571.64 3371.63 11236.5 GPRESSURE: 72 1400.5 12502.3 -5220.69 10934.9 4087.85 5951.24 -5060.42 9577.1 23666.4 ENERGY: 72 25030.5886 13353.5098 363.1586 0.0000 -31286.8579 12959.0058 0.0000 0.0000 0.0000 20419.4049 0.0000 20419.4049 20419.4049 0.0000 -1717.6553 9718.2607 104270.9078 -1717.6553 9718.2607 PRESSURE: 73 884.385 8859.07 -4786.65 8859.07 -4094.92 2193.31 -4786.65 2193.31 16531.4 GPRESSURE: 73 8784.31 9749.61 -8242.79 6818.27 10765.5 4553.58 -6290.56 11718.5 29540.6 ENERGY: 73 21254.9363 12667.4316 354.9324 0.0000 -31594.4019 14758.7338 0.0000 0.0000 0.0000 17441.6322 0.0000 17441.6322 17441.6322 0.0000 4440.3005 16363.4767 104270.9078 4440.3005 16363.4767 PRESSURE: 74 236154 1318.44 -108327 1318.44 140340 -86133.3 -108327 -86133.3 185456 GPRESSURE: 74 222053 40067.1 -213295 46373.2 250012 -62943.8 -230348 -83013.6 243832 ENERGY: 74 23767.8968 11917.1214 349.8953 0.0000 -32212.8024 84555.8055 0.0000 0.0000 0.0000 88377.9166 0.0000 88377.9166 88377.9166 0.0000 187316.6033 238632.2230 104270.9078 187316.6033 238632.2230 LINE MINIMIZER BRACKET: DX 5.94297e-05 0.000118859 DU -2977.77 70936.3 DUDX -9.79159e+07 1.0253e+07 2.03808e+09 PRESSURE: 75 -475.371 9519.59 -4736.11 9519.59 -4815.68 2379.23 -4736.11 2379.23 15820.1 GPRESSURE: 75 7674.94 10071.4 -7520.95 7301.31 9696.28 4690.82 -5891.04 11337.8 28632.1 ENERGY: 75 21484.9161 12723.0971 355.7876 0.0000 -31564.0502 14426.3983 0.0000 0.0000 0.0000 17426.1490 0.0000 17426.1490 17426.1490 0.0000 3509.6923 15334.4336 104270.9078 3509.6923 15334.4336 LINE MINIMIZER BRACKET: DX 5.34868e-05 5.94297e-06 DU -2993.26 15.4832 DUDX -9.79159e+07 -4.77641e+06 1.0253e+07 PRESSURE: 76 -54.0674 9310.11 -4746.4 9310.11 -4594.1 2321.38 -4746.4 2321.38 16041.5 GPRESSURE: 76 8019.19 9968.02 -7737.74 7147.78 10026.1 4645.94 -6007.94 11455.3 28911.3 ENERGY: 76 21406.8354 12704.7589 355.5082 0.0000 -31573.8765 14528.2221 0.0000 0.0000 0.0000 17421.4480 0.0000 17421.4480 17421.4480 0.0000 3797.7842 15652.2134 104270.9078 3797.7842 15652.2134 LINE MINIMIZER BRACKET: DX 1.92273e-06 4.02024e-06 DU -4.70095 20.1842 DUDX -4.77641e+06 -86509.1 1.0253e+07 LINE MINIMIZER REDUCING GRADIENT FROM 1.16421e+08 TO 116421 PRESSURE: 77 -3103.61 9197.84 -5035.2 9197.84 -3472.91 3971.95 -5035.2 3971.95 9247.52 GPRESSURE: 77 5531.17 9142.48 -6395.18 6923.5 10192.9 5003.3 -4947.21 9786.45 19279.6 ENERGY: 77 18620.1310 12231.1122 348.5492 0.0000 -31753.1240 12770.2749 0.0000 0.0000 0.0000 12216.9433 0.0000 12216.9433 12216.9433 0.0000 890.3297 11667.9193 104270.9078 890.3297 11667.9193 PRESSURE: 78 -3150.4 8893.32 -4075.03 8893.32 1775.99 4268.83 -4075.03 4268.83 10404.5 GPRESSURE: 78 5696.61 8446.64 -5101.94 6567.1 14701.6 4582.99 -3668.81 8923.94 19750.1 ENERGY: 78 16964.6663 11895.7915 346.4078 0.0000 -31929.3155 13162.1855 0.0000 0.0000 0.0000 10439.7356 0.0000 10439.7356 10439.7356 0.0000 3010.0373 13382.7861 104270.9078 3010.0373 13382.7861 PRESSURE: 79 9406.31 3338.75 7359.42 3338.75 34992.9 -9231.95 7359.42 -9231.95 32530 GPRESSURE: 79 18327 1652.58 9785.27 -412.142 49272.8 -11911 7594.55 -6714.57 43189.3 ENERGY: 79 16837.2184 11564.3486 349.6396 0.0000 -32283.3857 21633.0957 0.0000 0.0000 0.0000 18100.9165 0.0000 18100.9165 18100.9165 0.0000 25643.0766 36929.6941 104270.9078 25643.0766 36929.6941 LINE MINIMIZER BRACKET: DX 7.68546e-05 0.000153709 DU -1777.21 7661.18 DUDX -4.05984e+07 -5.77714e+06 1.64122e+08 PRESSURE: 80 -2918.24 8813.01 -3755.88 8813.01 3422.53 4178.67 -3755.88 4178.67 10907.1 GPRESSURE: 80 5925.71 8303.71 -4816.8 6464.34 16290.2 4449.44 -3357.41 8639.86 20114.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 16766.3840 11847.0208 346.8646 0.0000 -31964.4651 13411.4288 0.0000 0.0000 0.0000 10407.2332 0.0000 10407.2332 10407.2332 0.0000 3803.7915 14110.1868 104270.9078 3803.7915 14110.1868 LINE MINIMIZER BRACKET: DX 1.53709e-05 0.000138338 DU -32.5024 7693.68 DUDX -5.77714e+06 1.61033e+06 1.64122e+08 PRESSURE: 81 -2975.75 8831.64 -3828.52 8831.64 3046.3 4204.92 -3828.52 4204.92 10789.6 GPRESSURE: 81 5870.34 8335.11 -4879.84 6488.16 15924.1 4482.22 -3426.49 8706.78 20027.9 ENERGY: 81 16805.5732 11857.0673 346.7268 0.0000 -31956.8670 13352.0935 0.0000 0.0000 0.0000 10404.5938 0.0000 10404.5938 10404.5938 0.0000 3620.0645 13940.7776 104270.9078 3620.0645 13940.7776 LINE MINIMIZER BRACKET: DX 1.20483e-05 3.32256e-06 DU -35.1418 2.63934 DUDX -5.77714e+06 -18856.3 1.61033e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.04826e+08 TO 104826 PRESSURE: 82 -4775.99 8909.58 -4896.41 8909.58 -2152.1 4255.12 -4896.41 4255.12 7643.73 GPRESSURE: 82 4553.49 8245.04 -4990.62 6877.03 9035.51 3629.8 -4336.7 6911.75 16434.3 ENERGY: 82 15072.1828 11534.7850 351.0824 0.0000 -32081.3104 11571.3760 0.0000 0.0000 0.0000 6448.1157 0.0000 6448.1157 6448.1157 0.0000 238.5474 10007.7574 104270.9078 238.5474 10007.7574 PRESSURE: 83 -4294.37 8697.82 -4653.81 8697.82 -2843.44 4823.39 -4653.81 4823.39 8391.58 GPRESSURE: 83 5702.61 8101.85 -4138.31 6813.58 7422.93 3876.43 -4199.6 6209.65 17239.1 ENERGY: 83 14123.1148 11289.6769 353.9541 0.0000 -32192.8082 11309.2760 0.0000 0.0000 0.0000 4883.2136 0.0000 4883.2136 4883.2136 0.0000 417.9253 10121.5437 104270.9078 417.9253 10121.5437 PRESSURE: 84 8342.9 9488.59 1240.31 9488.59 -1793.37 4776.77 1240.31 4776.77 19474.8 GPRESSURE: 84 20481.2 10179.1 3643.21 8619.21 9462.93 4448 746.755 5420.61 28533.8 ENERGY: 84 14223.2426 10995.3370 358.3709 0.0000 -32384.1226 14281.9135 0.0000 0.0000 0.0000 7474.7415 0.0000 7474.7415 7474.7415 0.0000 8674.7873 19492.6356 104270.9078 8674.7873 19492.6356 LINE MINIMIZER BRACKET: DX 5.93679e-05 0.000118736 DU -1564.9 2591.53 DUDX -4.1991e+07 -1.18096e+07 7.49698e+07 PRESSURE: 85 -3614.35 8612.62 -4504.65 8612.62 -2800.52 4933.22 -4504.65 4933.22 9187.87 GPRESSURE: 85 6705.69 8148.81 -3857.86 6785.71 7323.95 3980.17 -4184.19 5952.15 18110.5 ENERGY: 85 13966.2784 11220.4864 354.7045 0.0000 -32229.4814 11427.2769 0.0000 0.0000 0.0000 4739.2647 0.0000 4739.2647 4739.2647 0.0000 924.3331 10713.3865 104270.9078 924.3331 10713.3865 LINE MINIMIZER BRACKET: DX 2.08443e-05 9.78915e-05 DU -143.949 2735.48 DUDX -1.18096e+07 -1.99961e+06 7.49698e+07 PRESSURE: 86 -3177.5 8588.05 -4397.74 8588.05 -2758.32 4959.14 -4397.74 4959.14 9673.39 GPRESSURE: 86 7309.75 8205.95 -3697.13 6799.65 7342.68 4017.48 -4156.4 5826.49 18633.9 ENERGY: 86 13922.0813 11189.7951 355.0526 0.0000 -32246.2763 11521.7899 0.0000 0.0000 0.0000 4742.4425 0.0000 4742.4425 4742.4425 0.0000 1245.8576 11095.4477 104270.9078 1245.8576 11095.4477 LINE MINIMIZER BRACKET: DX 2.08443e-05 9.78915e-06 DU -143.949 3.1778 DUDX -1.18096e+07 -1.99961e+06 2.66218e+06 PRESSURE: 87 -3436.48 8600.4 -4462.73 8600.4 -2783.8 4946.51 -4462.73 4946.51 9387.37 GPRESSURE: 87 6954.45 8170.41 -3792.61 6788.8 7326.9 3997.33 -4175.2 5898.3 18326.4 ENERGY: 87 13945.0265 11207.1814 354.8496 0.0000 -32236.7383 11464.7250 0.0000 0.0000 0.0000 4735.0441 0.0000 4735.0441 4735.0441 0.0000 1055.6941 10869.2391 104270.9078 1055.6941 10869.2391 LINE MINIMIZER BRACKET: DX 4.21095e-06 5.5782e-06 DU -4.22056 7.39837 DUDX -1.99961e+06 -4152.11 2.66218e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.15124e+07 TO 51512.4 PRESSURE: 88 -5088.25 7860.73 -3916.55 7860.73 -3881.69 4907.86 -3916.55 4907.86 6569.08 GPRESSURE: 88 4434.53 7376.61 -3249.92 6236.28 5349.7 4190.18 -3453.37 5527.27 13838.5 ENERGY: 88 12564.7805 10895.2481 356.3757 0.0000 -32249.5670 10248.9437 0.0000 0.0000 0.0000 1815.7810 0.0000 1815.7810 1815.7810 0.0000 -800.2849 7874.2435 104270.9078 -800.2849 7874.2435 PRESSURE: 89 -5422.38 6958.48 -3158.21 6958.48 -4286.74 4543.83 -3158.21 4543.83 5653.81 GPRESSURE: 89 3359.24 6416.7 -2811.83 5493.24 4080.16 4160.43 -2885.5 4823.74 11400.1 ENERGY: 89 11549.7101 10633.3154 356.8456 0.0000 -32265.1135 9616.3246 0.0000 0.0000 0.0000 -108.9178 0.0000 -108.9178 -108.9178 0.0000 -1351.7714 6279.8194 104270.9078 -1351.7714 6279.8194 PRESSURE: 90 -2517.61 4632.58 -281.629 4632.58 -3968.25 2765.91 -281.629 2765.91 7163.12 GPRESSURE: 90 3923.88 3950.52 -2479.14 3885.68 3276.8 3849.31 -1638.67 2610.41 8636.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 10589.1531 10291.0186 357.5676 0.0000 -32297.4544 9639.4279 0.0000 0.0000 0.0000 -1420.2872 0.0000 -1420.2872 -1420.2872 0.0000 225.7546 5278.9790 104270.9078 225.7546 5278.9790 PRESSURE: 91 111972 -21293 128409 -21293 3799.39 -27373 128409 -27373 162318 GPRESSURE: 91 77402.1 -41669.6 48962.6 -15298.1 16712.1 -11300.1 76134.6 -52987.9 68841.4 ENERGY: 91 12673.4809 10254.4486 359.0199 0.0000 -32353.3489 44286.0060 0.0000 0.0000 0.0000 35219.6065 0.0000 35219.6065 35219.6065 0.0000 92696.5574 54318.5204 104270.9078 92696.5574 54318.5204 LINE MINIMIZER BRACKET: DX 0.000139195 0.00027839 DU -1311.37 36639.9 DUDX -2.16348e+07 4.45909e+06 3.68701e+08 PRESSURE: 92 -3414.31 5115.45 -1023.64 5115.45 -4126.93 3206.84 -1023.64 3206.84 6533.21 GPRESSURE: 92 3574.15 4470.68 -2501.31 4183.41 3221.31 3927.96 -1931.14 3125.56 8958.17 ENERGY: 92 10649.4708 10329.4249 357.3472 0.0000 -32292.4443 9494.7493 0.0000 0.0000 0.0000 -1461.4521 0.0000 -1461.4521 -1461.4521 0.0000 -336.0073 5251.2100 104270.9078 -336.0073 5251.2100 LINE MINIMIZER BRACKET: DX 0.000116837 2.23586e-05 DU -1352.53 41.1649 DUDX -2.16348e+07 -661530 4.45909e+06 PRESSURE: 93 -3308.71 5055.6 -935.864 5055.6 -4108.84 3153.59 -935.864 3153.59 6604.09 GPRESSURE: 93 3613.39 4406.6 -2498.2 4145.7 3223.73 3918.52 -1896.35 3063.2 8912.95 ENERGY: 93 10639.4706 10323.9988 357.3745 0.0000 -32293.1114 9509.8026 0.0000 0.0000 0.0000 -1462.4649 0.0000 -1462.4649 -1462.4649 0.0000 -271.1546 5250.0222 104270.9078 -271.1546 5250.0222 LINE MINIMIZER BRACKET: DX 2.95505e-06 1.94036e-05 DU -1.01276 42.1777 DUDX -661530 -22788.6 4.45909e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.41522e+07 TO 44152.2 PRESSURE: 94 -4167.1 5593.09 -2537.68 5593.09 -3043.38 4122.82 -2537.68 4122.82 3475.64 GPRESSURE: 94 1685.52 4681.42 -2020.95 3922.71 2457.22 3360.52 -2133.72 4131.32 7667.96 ENERGY: 94 9815.0389 9952.0584 359.8216 0.0000 -32271.3203 8432.4457 0.0000 0.0000 0.0000 -3711.9558 0.0000 -3711.9558 -3711.9558 0.0000 -1244.9470 3936.9005 104270.9078 -1244.9470 3936.9005 PRESSURE: 95 -2936.27 4839.17 -2313.42 4839.17 -238.81 2938.55 -2313.42 2938.55 3993.16 GPRESSURE: 95 1137.88 3895.74 -1528.44 3334.97 3958.73 2206.32 -2020.32 3039.93 7637.63 ENERGY: 95 9941.4268 9707.9024 357.8238 0.0000 -32246.2293 8559.7726 0.0000 0.0000 0.0000 -3679.3037 0.0000 -3679.3037 -3679.3037 0.0000 272.6950 4244.7446 104270.9078 272.6950 4244.7446 LINE MINIMIZER BRACKET: DX 0.000117212 0.000117212 DU -2249.49 32.6521 DUDX -4.41522e+07 -7.15024e+06 7.57849e+06 PRESSURE: 96 -3652.54 5296.89 -2472.5 5296.89 -1877.67 3698.97 -2472.5 3698.97 3577.89 GPRESSURE: 96 1327.01 4351.31 -1785.57 3672.59 2932.69 2907.88 -2098.53 3750.98 7510.15 ENERGY: 96 9764.2187 9817.4645 359.1735 0.0000 -32259.5921 8409.1476 0.0000 0.0000 0.0000 -3909.5878 0.0000 -3909.5878 -3909.5878 0.0000 -650.7705 3923.2842 104270.9078 -650.7705 3923.2842 LINE MINIMIZER BRACKET: DX 5.64084e-05 6.08037e-05 DU -197.632 230.284 DUDX -7.15024e+06 38712.7 7.57849e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.23925e+07 TO 22392.5 PRESSURE: 97 -3340.63 5104.7 -2884.43 5104.7 -1266.29 4200.3 -2884.43 4200.3 2508.49 GPRESSURE: 97 1049.74 4331.27 -1753.48 3495.4 2569.46 3450.51 -1945.71 4490.06 6384 ENERGY: 97 9191.2095 9598.9210 357.3472 0.0000 -32240.4298 7987.2116 0.0000 0.0000 0.0000 -5105.7406 0.0000 -5105.7406 -5105.7406 0.0000 -699.4777 3334.4033 104270.9078 -699.4777 3334.4033 PRESSURE: 98 -2630.09 4848.91 -3047.41 4848.91 -264.714 4190.3 -3047.41 4190.3 2437.18 GPRESSURE: 98 980.756 4197.64 -1734.08 3340.96 2670.55 3510.15 -1889.39 4661.94 5986.82 ENERGY: 98 8764.7391 9404.3686 357.2973 0.0000 -32221.0720 7829.2581 0.0000 0.0000 0.0000 -5865.4088 0.0000 -5865.4088 -5865.4088 0.0000 -152.5419 3212.7071 104270.9078 -152.5419 3212.7071 PRESSURE: 99 -576.739 4303.14 -3401.25 4303.14 2292.95 3607.34 -3401.25 3607.34 3215.11 GPRESSURE: 99 1440.88 3912.54 -1900.87 3066.01 3678.66 3053.99 -2020.01 4400.47 6072.14 ENERGY: 99 8344.7218 9091.7523 357.9399 0.0000 -32181.8396 7899.2150 0.0000 0.0000 0.0000 -6488.2105 0.0000 -6488.2105 -6488.2105 0.0000 1643.7735 3730.5591 104270.9078 1643.7735 3730.5591 LDB: ============= START OF LOAD BALANCING ============== 50.3548 LDB: TIME 50.3555 LOAD: AVG 16.8174 MAX 24.125 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.21385 LDB: TIME 50.3557 LOAD: AVG 16.8174 MAX 16.8358 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 TorusLB 2.21385 LDB: TIME 50.3558 LOAD: AVG 16.8174 MAX 16.8358 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 TorusLB 2.21385 LDB: ============== END OF LOAD BALANCING =============== 50.3597 PRESSURE: 100 6306.83 3617.57 -5304.23 3617.57 10769.9 84.5483 -5304.23 84.5483 6995.33 GPRESSURE: 100 5550.05 3939.96 -3736 3204.37 9912.9 -607.524 -3597.2 1536.78 9305.64 Info: Initial time: 2 CPUs 0.480528 s/step 2.78084 days/ns 13.7326 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 9177.5184 8696.9065 354.3898 0.0000 -32101.5039 9571.9131 0.0000 0.0000 0.0000 -4300.7760 0.0000 -4300.7760 -4300.7760 0.0000 8024.0300 8256.1956 104270.9078 8024.0300 8256.1956 LINE MINIMIZER BRACKET: DX 0.000135544 0.000271089 DU -622.802 2187.43 DUDX -8.78607e+06 -535755 1.78691e+07 PRESSURE: 101 -77.0329 4198.41 -3507.62 4198.41 2891.44 3419.43 -3507.62 3419.43 3454.08 GPRESSURE: 101 1636.57 3867.59 -1980.86 3025.81 4006.39 2885.28 -2081.54 4275.41 6194.42 ENERGY: 101 8328.9275 9040.9771 357.8832 0.0000 -32173.9184 7965.2048 0.0000 0.0000 0.0000 -6480.9257 0.0000 -6480.9257 -6480.9257 0.0000 2089.4961 3945.7925 104270.9078 2089.4961 3945.7925 LINE MINIMIZER BRACKET: DX 0.000135544 2.71089e-05 DU -622.802 7.2848 DUDX -8.78607e+06 -535755 1.07443e+06 PRESSURE: 102 -413.783 4267.9 -3435.02 4267.9 2488.49 3547.62 -3435.02 3547.62 3291.89 GPRESSURE: 102 1501.82 3896.89 -1925.52 3051.49 3782.69 3001.07 -2039.09 4361.69 6109.01 ENERGY: 102 8336.9641 9074.4529 357.9429 0.0000 -32179.2034 7919.2143 0.0000 0.0000 0.0000 -6490.6292 0.0000 -6490.6292 -6490.6292 0.0000 1788.8638 3797.8418 104270.9078 1788.8638 3797.8418 LINE MINIMIZER BRACKET: DX 9.02679e-06 1.80821e-05 DU -2.41865 9.70345 DUDX -535755 -354.551 1.07443e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.34488e+07 TO 13448.8 PRESSURE: 103 1177.1 3482.38 -3037.37 3482.38 3111.74 3599.89 -3037.37 3599.89 3534.12 GPRESSURE: 103 1506.63 3595.27 -1919.85 2869.17 2985.65 3134.46 -1893.73 4441.48 5009.53 ENERGY: 103 7553.8308 8680.0818 355.6880 0.0000 -32185.0835 7726.5386 0.0000 0.0000 0.0000 -7868.9443 0.0000 -7868.9443 -7868.9443 0.0000 2607.6513 3167.2691 104270.9078 2607.6513 3167.2691 PRESSURE: 104 3532.27 2339.89 -2826.39 2339.89 4927.77 3101.17 -2826.39 3101.17 4399.55 GPRESSURE: 104 1975.49 3290.97 -2137.97 2894.37 3010.97 2729.73 -2114.09 4148.33 4493.39 ENERGY: 104 7094.2536 8339.2029 354.1465 0.0000 -32190.3591 7951.2028 0.0000 0.0000 0.0000 -8451.5534 0.0000 -8451.5534 -8451.5534 0.0000 4286.5308 3159.9475 104270.9078 4286.5308 3159.9475 PRESSURE: 105 10937.1 -1155.51 -3020 -1155.51 14503.3 -764.521 -3020 -764.521 9347.78 GPRESSURE: 105 3571.28 3625.86 -3293.12 6574.6 3906.37 -1478.29 -5421.39 3127.63 6231.26 ENERGY: 105 7124.6847 7866.9336 349.3804 0.0000 -32198.9635 10165.2567 0.0000 0.0000 0.0000 -6692.7081 0.0000 -6692.7081 -6692.7081 0.0000 11596.0848 4569.6358 104270.9078 11596.0848 4569.6358 LINE MINIMIZER BRACKET: DX 0.000132541 0.000265081 DU -582.609 1758.85 DUDX -7.42921e+06 -1.23443e+06 1.59947e+07 PRESSURE: 106 4098.79 2064.49 -2803.11 2064.49 5460.12 2924.2 -2803.11 2924.2 4659.82 GPRESSURE: 106 2101.98 3250.37 -2204.12 2971.84 3080.88 2565.04 -2229.39 4060.07 4467.22 ENERGY: 106 7040.7367 8279.0718 353.6982 0.0000 -32191.3380 8051.4615 0.0000 0.0000 0.0000 -8466.3699 0.0000 -8466.3699 -8466.3699 0.0000 4739.5767 3216.6940 104270.9078 4739.5767 3216.6940 LINE MINIMIZER BRACKET: DX 2.65081e-05 0.000238573 DU -14.8165 1773.66 DUDX -1.23443e+06 125889 1.59947e+07 PRESSURE: 107 4040.61 2092.8 -2805.17 2092.8 5403.85 2943.3 -2805.17 2943.3 4632.23 GPRESSURE: 107 2088.98 3253.97 -2197.18 2962.47 3073.14 2583.11 -2216.53 4069.26 4468.49 ENERGY: 107 7045.5160 8284.9597 353.7440 0.0000 -32191.2401 8040.5018 0.0000 0.0000 0.0000 -8466.5187 0.0000 -8466.5187 -8466.5187 0.0000 4692.2312 3210.2049 104270.9078 4692.2312 3210.2049 LINE MINIMIZER BRACKET: DX 2.38573e-05 2.65081e-06 DU -14.9653 0.148782 DUDX -1.23443e+06 -12740.9 125889 LINE MINIMIZER REDUCING GRADIENT FROM 2.10649e+07 TO 21064.9 PRESSURE: 108 4009.7 2695.09 -3333.31 2695.09 3501.46 3415.79 -3333.31 3415.79 4821.28 GPRESSURE: 108 2563.85 2761.96 -3103.62 2023.14 2308.56 3293.79 -2378.2 3776.21 3622.93 ENERGY: 108 6820.7222 7933.5678 350.1651 0.0000 -32241.3731 7624.1062 0.0000 0.0000 0.0000 -9512.8119 0.0000 -9512.8119 -9512.8119 0.0000 4110.8165 2831.7762 104270.9078 4110.8165 2831.7762 PRESSURE: 109 4638.8 2460.73 -3612.66 2460.73 3010.5 3342.65 -3612.66 3342.65 5317.01 GPRESSURE: 109 2907.96 2274.47 -3781.04 1677.89 1782.72 3258.69 -2885.28 3423.46 3287.81 ENERGY: 109 7029.2106 7683.1471 346.1814 0.0000 -32290.0432 7634.6572 0.0000 0.0000 0.0000 -9596.8469 0.0000 -9596.8469 -9596.8469 0.0000 4322.1033 2659.4987 104270.9078 4322.1033 2659.4987 PRESSURE: 110 6550.86 1566.84 -3873.17 1566.84 2745.33 3007.15 -3873.17 3007.15 7034.4 GPRESSURE: 110 4235.39 633.585 -5684.34 675.427 1882.81 2984.28 -4129.09 2470.02 3467.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 8636.2888 7483.2873 341.5143 0.0000 -32383.5098 8300.5566 0.0000 0.0000 0.0000 -7621.8627 0.0000 -7621.8627 -7621.8627 0.0000 5443.5337 3195.2531 104270.9078 5443.5337 3195.2531 LINE MINIMIZER BRACKET: DX 9.26111e-05 0.000185222 DU -84.035 1974.98 DUDX -5.05377e+06 3.01049e+06 1.86218e+07 PRESSURE: 111 4371.62 2570.95 -3508.23 2570.95 3170.12 3380.25 -3508.23 3380.25 5108.28 GPRESSURE: 111 2759.42 2467.36 -3506.12 1805.01 1958.42 3285.81 -2675.87 3564.7 3385.55 ENERGY: 111 6899.0965 7766.9094 347.7131 0.0000 -32271.5062 7606.1735 0.0000 0.0000 0.0000 -9651.6137 0.0000 -9651.6137 -9651.6137 0.0000 4216.6739 2701.1318 104270.9078 4216.6739 2701.1318 LINE MINIMIZER BRACKET: DX 5.70301e-05 3.5581e-05 DU -138.802 54.7668 DUDX -5.05377e+06 55946.6 3.01049e+06 PRESSURE: 112 4331.2 2586.88 -3491.19 2586.88 3197.87 3385.72 -3491.19 3385.72 5076.89 GPRESSURE: 112 2737.68 2497.31 -3464.06 1825.27 1989.77 3289.27 -2643.68 3586.69 3404.55 ENERGY: 112 6883.9883 7781.7953 347.9609 0.0000 -32268.5157 7604.2133 0.0000 0.0000 0.0000 -9650.5578 0.0000 -9650.5578 -9650.5578 0.0000 4201.9887 2710.6682 104270.9078 4201.9887 2710.6682 LINE MINIMIZER BRACKET: DX 5.70301e-06 3.5581e-05 DU -1.05586 54.7668 DUDX -426497 55946.6 3.01049e+06 PRESSURE: 113 4366.89 2572.83 -3506.26 2572.83 3173.31 3380.9 -3506.26 3380.9 5104.61 GPRESSURE: 113 2756.87 2470.85 -3501.21 1807.36 1962.02 3286.23 -2672.12 3567.26 3387.71 ENERGY: 113 6897.2615 7768.6160 347.7419 0.0000 -32271.1593 7605.9080 0.0000 0.0000 0.0000 -9651.6320 0.0000 -9651.6320 -9651.6320 0.0000 4214.9361 2702.1986 104270.9078 4214.9361 2702.1986 LINE MINIMIZER BRACKET: DX 5.04129e-06 6.61717e-07 DU -1.07417 0.018308 DUDX -426497 147.15 55946.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.13613e+07 TO 11361.3 PRESSURE: 114 2322.45 2462.05 -3279.04 2462.05 1981.5 3214.29 -3279.04 3214.29 4313.81 GPRESSURE: 114 1962.5 2014.93 -2850.14 1461.79 957.733 2931.88 -2332.96 3413.61 3483.26 ENERGY: 114 6739.8208 7483.7057 345.3149 0.0000 -32373.4212 7161.4310 0.0000 0.0000 0.0000 -10643.1488 0.0000 -10643.1488 -10643.1488 0.0000 2872.5893 2134.4994 104270.9078 2872.5893 2134.4994 PRESSURE: 115 1233.07 2197.8 -3233.39 2197.8 1508.36 2759.5 -3233.39 2759.5 4190.31 GPRESSURE: 115 1566.84 1794.54 -2639.99 1257.72 587.807 2376.87 -2209.75 2804.42 4128.59 ENERGY: 115 6802.5420 7258.0630 343.7071 0.0000 -32475.1598 7083.0635 0.0000 0.0000 0.0000 -10987.7841 0.0000 -10987.7841 -10987.7841 0.0000 2310.5786 2094.4137 104270.9078 2310.5786 2094.4137 PRESSURE: 116 913.399 848.549 -3218.59 848.549 3553.46 328.385 -3218.59 328.385 6764.17 GPRESSURE: 116 1434.15 1713.79 -2762.56 1102.27 2032.2 -397.246 -2221.45 -396.804 8207.45 ENERGY: 116 7594.6339 6993.8684 344.7665 0.0000 -32677.1819 8106.7082 0.0000 0.0000 0.0000 -9637.2049 0.0000 -9637.2049 -9637.2049 0.0000 3743.6752 3891.2665 104270.9078 3743.6752 3891.2665 LINE MINIMIZER BRACKET: DX 0.000119561 0.000239121 DU -344.635 1350.58 DUDX -5.46032e+06 -337453 1.36441e+07 PRESSURE: 117 1098.13 2125.55 -3238.64 2125.55 1490.09 2636.95 -3238.64 2636.95 4248.11 GPRESSURE: 117 1520.41 1773.76 -2634.85 1231.16 574.962 2236.65 -2201.73 2628.49 4333.31 ENERGY: 117 6841.5875 7220.3112 343.5319 0.0000 -32495.4487 7106.4592 0.0000 0.0000 0.0000 -10983.5590 0.0000 -10983.5590 -10983.5590 0.0000 2278.7778 2142.8936 104270.9078 2278.7778 2142.8936 LINE MINIMIZER BRACKET: DX 0.000119561 2.39121e-05 DU -344.635 4.22509 DUDX -5.46032e+06 -337453 694122 PRESSURE: 118 1186.06 2174.94 -3234.72 2174.94 1499.34 2720.57 -3234.72 2720.57 4206.01 GPRESSURE: 118 1550.61 1786.94 -2637.18 1248.52 581.343 2332.19 -2206.64 2748.84 4192.65 ENERGY: 118 6814.3790 7245.3989 343.6433 0.0000 -32481.8188 7089.2854 0.0000 0.0000 0.0000 -10989.1121 0.0000 -10989.1121 -10989.1121 0.0000 2297.1374 2108.2003 104270.9078 2297.1374 2108.2003 LINE MINIMIZER BRACKET: DX 7.84722e-06 1.60649e-05 DU -1.32806 5.55315 DUDX -337453 -955.86 694122 LINE MINIMIZER REDUCING GRADIENT FROM 1.00675e+07 TO 10067.5 PRESSURE: 119 -258.648 1682.12 -2657.54 1682.12 925.376 2549.64 -2657.54 2549.64 3673.69 GPRESSURE: 119 854.109 1265.45 -1969.87 709.528 447.308 2238.6 -1650.78 2506 3759.12 ENERGY: 119 6559.3430 6988.0338 345.1401 0.0000 -32611.6715 6884.7056 0.0000 0.0000 0.0000 -11834.4490 0.0000 -11834.4490 -11834.4490 0.0000 1446.8047 1686.8470 104270.9078 1446.8047 1686.8470 PRESSURE: 120 -1486 1090.7 -2039.05 1090.7 922.323 1790.03 -2039.05 1790.03 3975.1 GPRESSURE: 120 295.372 736.102 -1341.37 177.125 912.657 1508.76 -1202.64 1747.8 4102.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 6485.0254 6776.6877 347.3897 0.0000 -32740.8436 6942.0044 0.0000 0.0000 0.0000 -12189.7364 0.0000 -12189.7364 -12189.7364 0.0000 1137.1438 1770.3028 104270.9078 1137.1438 1770.3028 PRESSURE: 121 -3116.73 -1619.23 641.286 -1619.23 9211.01 -8632.09 641.286 -8632.09 15647 GPRESSURE: 121 -386.937 -1365.24 1131.38 -1575.81 9266.16 -9925.75 -24.2012 -7543.89 15947.2 ENERGY: 121 6887.6438 6486.9675 349.7798 0.0000 -32997.0657 9756.8783 0.0000 0.0000 0.0000 -9515.7963 0.0000 -9515.7963 -9515.7963 0.0000 7247.0771 8275.4771 104270.9078 7247.0771 8275.4771 LINE MINIMIZER BRACKET: DX 0.000105593 0.000211186 DU -355.287 2673.94 DUDX -5.8662e+06 -516415 3.91554e+07 PRESSURE: 122 -1705.15 947.884 -1897.13 947.884 1052.01 1504.87 -1897.13 1504.87 4209.09 GPRESSURE: 122 199.029 618.681 -1208.36 63.2908 1130.68 1216.76 -1117.31 1476.59 4332.75 ENERGY: 122 6492.0841 6739.5249 347.3101 0.0000 -32766.5969 7001.8499 0.0000 0.0000 0.0000 -12185.8279 0.0000 -12185.8279 -12185.8279 0.0000 1185.3145 1887.4869 104270.9078 1185.3145 1887.4869 LINE MINIMIZER BRACKET: DX 0.000105593 2.11186e-05 DU -355.287 3.90858 DUDX -5.8662e+06 -516415 919960 PRESSURE: 123 -1567.73 1039.49 -1987.9 1039.49 962.871 1692.39 -1987.9 1692.39 4051.96 GPRESSURE: 123 259.249 693.714 -1293.05 135.902 986.115 1409.33 -1171.3 1654.58 4178.75 ENERGY: 123 6486.7702 6762.8147 347.3725 0.0000 -32750.3267 6961.5673 0.0000 0.0000 0.0000 -12191.8021 0.0000 -12191.8021 -12191.8021 0.0000 1149.0351 1808.0372 104270.9078 1149.0351 1808.0372 LINE MINIMIZER BRACKET: DX 7.77338e-06 1.33452e-05 DU -2.06565 5.97423 DUDX -516415 -10603.9 919960 PRESSURE: 124 -1581.64 1030.54 -1979 1030.54 970.624 1674.82 -1979 1674.82 4066.19 GPRESSURE: 124 253.119 686.349 -1284.69 128.754 999.477 1391.37 -1165.92 1637.84 4192.74 ENERGY: 124 6487.1697 6760.4557 347.3676 0.0000 -32751.9551 6965.2045 0.0000 0.0000 0.0000 -12191.7576 0.0000 -12191.7576 -12191.7576 0.0000 1151.7240 1815.1111 104270.9078 1151.7240 1815.1111 LINE MINIMIZER BRACKET: DX 7.77338e-06 1.33452e-06 DU -2.06565 0.0444737 DUDX -516415 -10603.9 78753.4 PRESSURE: 125 -1569.41 1038.41 -1986.83 1038.41 963.794 1690.28 -1986.83 1690.28 4053.66 GPRESSURE: 125 258.508 692.828 -1292.04 135.041 987.715 1407.18 -1170.65 1652.57 4180.42 ENERGY: 125 6486.8168 6762.5297 347.3719 0.0000 -32750.5234 6962.0018 0.0000 0.0000 0.0000 -12191.8032 0.0000 -12191.8032 -12191.8032 0.0000 1149.3486 1808.8806 104270.9078 1149.3486 1808.8806 LINE MINIMIZER BRACKET: DX 1.61065e-07 1.17345e-06 DU -0.00110984 0.0455835 DUDX -10603.9 140.673 78753.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.54102e+07 TO 15410.2 PRESSURE: 126 -2502.84 636.807 -1267.72 636.807 -491.288 2177.55 -1267.72 2177.55 2351.74 GPRESSURE: 126 -17.9505 247.823 -682.183 -262.752 432.481 1925.23 -817.606 2254.74 2880.51 ENERGY: 126 6362.7170 6521.6894 347.7536 0.0000 -32918.3617 6655.2557 0.0000 0.0000 0.0000 -13030.9460 0.0000 -13030.9460 -13030.9460 0.0000 -214.1287 1098.3458 104270.9078 -214.1287 1098.3458 PRESSURE: 127 -3218.86 97.8629 -678.698 97.8629 -1045.24 2170.15 -678.698 2170.15 1492.71 GPRESSURE: 127 -164.44 -63.0001 -250.742 -567.996 579.061 1771.2 -595.263 2336.52 2491.77 ENERGY: 127 6509.5972 6339.1470 349.3711 0.0000 -33085.1278 6680.1456 0.0000 0.0000 0.0000 -13206.8669 0.0000 -13206.8669 -13206.8669 0.0000 -923.7977 968.7986 104270.9078 -923.7977 968.7986 PRESSURE: 128 -3587.62 -831.124 -715.253 -831.124 1318.42 2209.95 -715.253 2209.95 1292.34 GPRESSURE: 128 -110.642 722.421 -1074.79 -34.6611 2581.65 58.3203 -386.355 1441.02 3490.57 ENERGY: 128 7616.5956 6149.6180 353.1264 0.0000 -33415.5324 7745.8350 0.0000 0.0000 0.0000 -11550.3574 0.0000 -11550.3574 -11550.3574 0.0000 -325.6225 1987.1932 104270.9078 -325.6225 1987.1932 LINE MINIMIZER BRACKET: DX 8.08152e-05 0.00016163 DU -175.921 1656.51 DUDX -5.9897e+06 1.58568e+06 2.06747e+07 PRESSURE: 129 -3083.87 217.267 -786.814 217.267 -990.337 2185.97 -786.814 2185.97 1626.46 GPRESSURE: 129 -143.642 -12.5866 -320.554 -518.243 509.743 1837.18 -628.668 2337.99 2523.38 ENERGY: 129 6456.0455 6372.5845 349.0541 0.0000 -33050.0742 6652.0755 0.0000 0.0000 0.0000 -13220.3145 0.0000 -13220.3145 -13220.3145 0.0000 -815.9133 963.1601 104270.9078 -815.9133 963.1601 LINE MINIMIZER BRACKET: DX 6.37857e-05 1.70295e-05 DU -189.369 13.4476 DUDX -5.9897e+06 -2561.69 1.58568e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.23747e+06 TO 8237.47 PRESSURE: 130 -2998.36 397.719 -941.829 397.719 -1642.29 2265.42 -941.829 2265.42 14.1009 GPRESSURE: 130 6.54648 235.095 -547.25 -199.807 50.0656 1784.25 -588.884 2467.17 1906.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 6301.9094 6195.9517 349.4117 0.0000 -33164.9035 6453.3803 0.0000 0.0000 0.0000 -13864.2504 0.0000 -13864.2504 -13864.2504 0.0000 -1542.1810 654.5045 104270.9078 -1542.1810 654.5045 PRESSURE: 131 -2485.3 664.125 -1222.92 664.125 -1919.07 2109.69 -1222.92 2109.69 -1073.7 GPRESSURE: 131 291.152 806.849 -1142.13 92.0015 120.239 1404.62 -571.38 2098.83 1597.22 ENERGY: 131 6312.7907 6053.7865 349.7077 0.0000 -33279.3355 6474.9128 0.0000 0.0000 0.0000 -14088.1377 0.0000 -14088.1377 -14088.1377 0.0000 -1826.0232 669.5364 104270.9078 -1826.0232 669.5364 PRESSURE: 132 1795.51 3174.51 -3436.19 3174.51 -1124.31 637.409 -3436.19 637.409 -1713.22 GPRESSURE: 132 1074.37 6798.19 -6027.65 555.067 3810.51 -1754.16 -617.958 -1593.82 3230.41 ENERGY: 132 6823.2216 5878.9199 351.2119 0.0000 -33506.7388 7447.4073 0.0000 0.0000 0.0000 -13005.9781 0.0000 -13005.9781 -13005.9781 0.0000 -347.3394 2705.0956 104270.9078 -347.3394 2705.0956 LINE MINIMIZER BRACKET: DX 0.000106036 0.000212073 DU -223.887 1082.16 DUDX -4.04419e+06 -144541 1.25004e+07 PRESSURE: 133 -2311.05 752.131 -1313.21 752.131 -1937.94 2051.39 -1313.21 2051.39 -1239.5 GPRESSURE: 133 362.454 1006.72 -1334.69 151.284 207.836 1279.93 -573.297 1957.9 1586.58 ENERGY: 133 6334.6208 6029.6409 349.7832 0.0000 -33302.1685 6505.7103 0.0000 0.0000 0.0000 -14082.4133 0.0000 -14082.4133 -14082.4133 0.0000 -1829.4978 718.9574 104270.9078 -1829.4978 718.9574 LINE MINIMIZER BRACKET: DX 0.000106036 2.12073e-05 DU -223.887 5.72443 DUDX -4.04419e+06 -144541 690327 PRESSURE: 134 -2457.05 678.285 -1237.57 678.285 -1923.25 2100.27 -1237.57 2100.27 -1103.85 GPRESSURE: 134 303.258 838.874 -1173.4 102.334 133.374 1384.32 -571.577 2076.18 1593.86 ENERGY: 134 6316.1272 6049.4718 349.7202 0.0000 -33283.3184 6479.5911 0.0000 0.0000 0.0000 -14088.4081 0.0000 -14088.4081 -14088.4081 0.0000 -1828.0507 676.8293 104270.9078 -1828.0507 676.8293 LINE MINIMIZER BRACKET: DX 3.69791e-06 1.75094e-05 DU -0.27036 5.99479 DUDX -144541 -1443.99 690327 LINE MINIMIZER REDUCING GRADIENT FROM 9.00268e+06 TO 9002.68 PRESSURE: 135 -2516.53 570.797 -1147.46 570.797 -2971.77 1964.61 -1147.46 1964.61 -1882.19 GPRESSURE: 135 405.542 514.3 -946.182 -112.697 -312.167 1595.14 -638.51 2113.63 976.179 ENERGY: 135 6184.1785 5874.6421 349.0527 0.0000 -33369.7137 6250.0236 0.0000 0.0000 0.0000 -14711.8168 0.0000 -14711.8168 -14711.8168 0.0000 -2456.8271 356.5179 104270.9078 -2456.8271 356.5179 PRESSURE: 136 -2423.04 375.181 -1098.04 375.181 -3593.37 1713.89 -1098.04 1713.89 -2464.59 GPRESSURE: 136 608.39 264.46 -779.154 -202.844 -561.55 1563.72 -801.449 2055.31 596.16 ENERGY: 136 6187.6930 5729.1712 348.5907 0.0000 -33455.5664 6167.4159 0.0000 0.0000 0.0000 -15022.6957 0.0000 -15022.6957 -15022.6957 0.0000 -2826.9980 214.3334 104270.9078 -2826.9980 214.3334 PRESSURE: 137 -1648.04 -224.719 -1043.42 -224.719 -4161.15 891.572 -1043.42 891.572 -3104.98 GPRESSURE: 137 1593.57 -144.95 -458.297 -331.381 -433.513 1018.15 -1457.01 1725.63 408.68 ENERGY: 137 6596.2667 5531.1001 349.3720 0.0000 -33625.3757 6375.4388 0.0000 0.0000 0.0000 -14773.1980 0.0000 -14773.1980 -14773.1980 0.0000 -2971.3902 522.9119 104270.9078 -2971.3902 522.9119 LINE MINIMIZER BRACKET: DX 8.83905e-05 0.000176781 DU -310.879 249.498 DUDX -5.21206e+06 -1.86398e+06 4.80108e+06 PRESSURE: 138 -2297.36 237.598 -1082.22 237.598 -3829.25 1526.58 -1082.22 1526.58 -2721.19 GPRESSURE: 138 792.78 142.955 -699.175 -233.698 -612.368 1469.18 -937.776 1986.97 465.872 ENERGY: 138 6249.6978 5659.9398 348.5633 0.0000 -33504.1568 6175.8576 0.0000 0.0000 0.0000 -15070.0983 0.0000 -15070.0983 -15070.0983 0.0000 -2949.2666 215.4283 104270.9078 -2949.2666 215.4283 LINE MINIMIZER BRACKET: DX 5.0303e-05 0.000126478 DU -47.4026 296.9 DUDX -1.86398e+06 -21698.3 4.80108e+06 PRESSURE: 139 -2256.02 199.754 -1078.95 199.754 -3878.19 1474.13 -1078.95 1474.13 -2777.16 GPRESSURE: 139 849.067 113.787 -679.28 -241.017 -614.538 1437.68 -977.603 1966.25 442.425 ENERGY: 139 6272.1010 5644.1153 348.5895 0.0000 -33516.3390 6184.0971 0.0000 0.0000 0.0000 -15067.4360 0.0000 -15067.4360 -15067.4360 0.0000 -2970.4590 225.6513 104270.9078 -2970.4590 225.6513 LINE MINIMIZER BRACKET: DX 5.0303e-05 1.26478e-05 DU -47.4026 2.6623 DUDX -1.86398e+06 -21698.3 442534 PRESSURE: 140 -2293.41 233.882 -1081.89 233.882 -3834.31 1521.43 -1081.89 1521.43 -2726.94 GPRESSURE: 140 798.221 140.023 -697.196 -234.425 -612.771 1466.17 -941.656 1984.96 463.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 6251.8151 5658.3285 348.5653 0.0000 -33505.3750 6176.5705 0.0000 0.0000 0.0000 -15070.0955 0.0000 -15070.0955 -15070.0955 0.0000 -2951.5554 216.2700 104270.9078 -2951.5554 216.2700 LINE MINIMIZER BRACKET: DX 5.0303e-05 1.26478e-06 DU -47.4026 0.00274049 DUDX -1.86398e+06 -21698.3 24659.9 LINE MINIMIZER REDUCING GRADIENT FROM 7.90643e+06 TO 7906.43 PRESSURE: 141 -2858.51 -52.1669 -940.275 -52.1669 -4170.57 1373.32 -940.275 1373.32 -2505.27 GPRESSURE: 141 289.922 -148.612 -347.234 -369.786 -1118.2 1621.02 -961.113 1989.91 281.135 ENERGY: 141 6062.9711 5483.1930 348.2187 0.0000 -33552.8621 5997.4108 0.0000 0.0000 0.0000 -15661.0685 0.0000 -15661.0685 -15661.0685 0.0000 -3178.1154 -182.3821 104270.9078 -3178.1154 -182.3821 PRESSURE: 142 -3252.63 -301.696 -792.265 -301.696 -4421.8 1121.01 -792.265 1121.01 -2078.49 GPRESSURE: 142 -73.3999 -355.899 -81.3839 -475.658 -1443.64 1773.07 -1061.32 1930.54 153.776 ENERGY: 142 5977.7909 5334.2182 348.0121 0.0000 -33599.7090 5918.2645 0.0000 0.0000 0.0000 -16021.4234 0.0000 -16021.4234 -16021.4234 0.0000 -3250.9723 -454.4204 104270.9078 -3250.9723 -454.4204 PRESSURE: 143 -3581.98 -799.43 -354.19 -799.43 -4444.59 -84.5351 -354.19 -84.5351 183.241 GPRESSURE: 143 -433.264 -629.137 467.084 -471.95 -1430.67 2414.88 -1751.53 1477.25 -364.114 ENERGY: 143 6111.3754 5125.0826 347.8207 0.0000 -33691.4432 6179.4143 0.0000 0.0000 0.0000 -15927.7503 0.0000 -15927.7503 -15927.7503 0.0000 -2614.4438 -742.6809 104270.9078 -2614.4438 -742.6809 LINE MINIMIZER BRACKET: DX 8.92913e-05 0.000178583 DU -360.355 93.6731 DUDX -5.33846e+06 -2.69854e+06 4.4547e+06 PRESSURE: 144 -3469.78 -503.192 -640.046 -503.192 -4543.18 776.841 -640.046 776.841 -1461.71 GPRESSURE: 144 -281.815 -487.344 120.098 -527.69 -1570.23 1946.76 -1237.81 1817.23 27.4703 ENERGY: 144 5984.7650 5231.5557 347.9036 0.0000 -33638.4318 5942.0667 0.0000 0.0000 0.0000 -16132.1408 0.0000 -16132.1408 -16132.1408 0.0000 -3158.2246 -608.1921 104270.9078 -3158.2246 -608.1921 LINE MINIMIZER BRACKET: DX 7.47596e-05 0.000103823 DU -110.717 204.391 DUDX -2.69854e+06 -192924 4.4547e+06 PRESSURE: 145 -3491.75 -531.595 -615.754 -531.595 -4550.59 715.024 -615.754 715.024 -1347.8 GPRESSURE: 145 -304.312 -503.28 149.126 -530.646 -1575.32 1978.09 -1271.94 1795.03 3.94977 ENERGY: 145 5991.3241 5218.9783 347.8916 0.0000 -33643.7719 5953.4353 0.0000 0.0000 0.0000 -16132.1425 0.0000 -16132.1425 -16132.1425 0.0000 -3130.0454 -625.2263 104270.9078 -3130.0454 -625.2263 LINE MINIMIZER BRACKET: DX 1.03823e-05 9.34406e-05 DU -0.00170283 204.392 DUDX -192924 194534 4.4547e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.00284e+06 TO 8002.84 PRESSURE: 146 -3661.69 -677.127 -397.031 -677.127 -4542.4 825.928 -397.031 825.928 -1788.01 GPRESSURE: 146 -890.923 -738.788 336.486 -783.137 -1891.75 1780.08 -836.002 1854.19 208.979 ENERGY: 146 5814.5419 5089.2725 347.5618 0.0000 -33665.3739 5744.7904 0.0000 0.0000 0.0000 -16669.2073 0.0000 -16669.2073 -16669.2073 0.0000 -3330.6986 -857.8974 104270.9078 -3330.6986 -857.8974 PRESSURE: 147 -3686.98 -889.729 -101.534 -889.729 -4528.68 798.503 -101.534 798.503 -1956.69 GPRESSURE: 147 -1355.01 -1087.24 557.037 -1027.36 -2075.45 1543.12 -472.7 1761.76 339.946 ENERGY: 147 5737.1787 4993.4162 347.5541 0.0000 -33686.1835 5632.6042 0.0000 0.0000 0.0000 -16975.4302 0.0000 -16975.4302 -16975.4302 0.0000 -3390.7833 -1030.1699 104270.9078 -3390.7833 -1030.1699 PRESSURE: 148 -2524.41 -1947.84 974.951 -1947.84 -4247.85 284.132 974.951 284.132 -1693.68 GPRESSURE: 148 -1705.9 -2967.91 1862.41 -1675.37 -1624.84 490.317 417.742 988.501 987.866 ENERGY: 148 5885.3099 4909.0057 348.7302 0.0000 -33725.6501 5797.5295 0.0000 0.0000 0.0000 -16785.0748 0.0000 -16785.0748 -16785.0748 0.0000 -2821.9782 -780.9560 104270.9078 -2821.9782 -780.9560 LINE MINIMIZER BRACKET: DX 8.21915e-05 0.000164383 DU -306.223 190.355 DUDX -5.11685e+06 -2.3098e+06 5.56219e+06 PRESSURE: 149 -3562.86 -1101.76 153.103 -1101.76 -4500.58 708.548 153.103 708.548 -1966.43 GPRESSURE: 149 -1581.31 -1443.09 783.861 -1203.13 -2098.39 1323.56 -227.3 1615.21 451.5 ENERGY: 149 5741.2545 4949.1705 347.7651 0.0000 -33699.6284 5614.9363 0.0000 0.0000 0.0000 -17046.5019 0.0000 -17046.5019 -17046.5019 0.0000 -3343.2922 -1076.0677 104270.9078 -3343.2922 -1076.0677 LDB: ============= START OF LOAD BALANCING ============== 67.264 LDB: TIME 67.2649 LOAD: AVG 16.566 MAX 16.7015 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.12093 LDB: TIME 67.265 LOAD: AVG 16.566 MAX 16.7015 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.12093 LDB: ============== END OF LOAD BALANCING =============== 67.2669 LINE MINIMIZER BRACKET: DX 5.47453e-05 0.000109638 DU -71.0717 261.427 DUDX -2.3098e+06 -240042 5.56219e+06 PRESSURE: 150 -3516.95 -1155.16 212.471 -1155.16 -4490.67 682.698 212.471 682.698 -1958.68 GPRESSURE: 150 -1616.6 -1534.41 844.075 -1241.21 -2089.18 1269.49 -174.799 1575.93 481.135 Info: Initial time: 2 CPUs 0.333967 s/step 1.93268 days/ns 13.6221 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 5747.4607 4942.2314 347.8294 0.0000 -33702.2836 5618.1072 0.0000 0.0000 0.0000 -17046.6549 0.0000 -17046.6549 -17046.6549 0.0000 -3322.0979 -1074.8813 104270.9078 -3322.0979 -1074.8813 LINE MINIMIZER BRACKET: DX 1.09638e-05 9.86739e-05 DU -0.153026 261.58 DUDX -240042 214871 5.56219e+06 PRESSURE: 151 -3539.56 -1129.53 184.177 -1129.53 -4495.56 695.188 184.177 695.188 -1962.75 GPRESSURE: 151 -1600.5 -1490.49 815.016 -1223.17 -2094.19 1295.39 -199.646 1594.83 466.815 ENERGY: 151 5744.3219 4945.4090 347.7983 0.0000 -33701.0385 5616.3050 0.0000 0.0000 0.0000 -17047.2043 0.0000 -17047.2043 -17047.2043 0.0000 -3332.6224 -1075.9576 104270.9078 -3332.6224 -1075.9576 LINE MINIMIZER BRACKET: DX 5.81625e-06 5.14751e-06 DU -0.702428 0.549402 DUDX -240042 -866.853 214871 LINE MINIMIZER REDUCING GRADIENT FROM 6.82619e+06 TO 6826.19 PRESSURE: 152 -3445.74 -1217.75 234.45 -1217.75 -4235.86 647.18 234.45 647.18 -1996.36 GPRESSURE: 152 -1994.21 -1471.48 673.667 -1303.53 -2292.69 1078.14 -26.8194 1426.89 168.99 ENERGY: 152 5475.7401 4844.3041 348.5209 0.0000 -33707.1972 5494.7972 0.0000 0.0000 0.0000 -17543.8348 0.0000 -17543.8348 -17543.8348 0.0000 -3225.9863 -1372.6362 104270.9078 -3225.9863 -1372.6362 PRESSURE: 153 -3250.43 -1327.78 331.492 -1327.78 -3969.55 588.358 331.492 588.358 -1972.95 GPRESSURE: 153 -2313.57 -1434.58 581.194 -1390.68 -2386.97 858.694 176.945 1288.8 -18.5376 ENERGY: 153 5296.4697 4769.1012 349.4796 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PRESSURE: 158 -2875.3 -1496.28 502.339 -1496.28 -3594.34 475.072 502.339 475.072 -1829.47 GPRESSURE: 158 -2613.77 -1370.09 508.76 -1507.89 -2340.17 561.511 480.446 1110.46 -90.1661 ENERGY: 158 5201.8868 4711.4094 350.9830 0.0000 -33719.7242 5440.2112 0.0000 0.0000 0.0000 -18015.2338 0.0000 -18015.2338 -18015.2338 0.0000 -2766.3716 -1681.3704 104270.9078 -2766.3716 -1681.3704 LINE MINIMIZER BRACKET: DX 1.16359e-06 5.28755e-06 DU -0.0174805 0.370979 DUDX -30921.9 -94.5596 140337 LINE MINIMIZER REDUCING GRADIENT FROM 7.06202e+06 TO 7062.02 PRESSURE: 159 -2630.76 -1370.39 -123.563 -1370.39 -3192.55 416.205 -123.563 416.205 -2576.75 GPRESSURE: 159 -2882.11 -1056.73 -281.324 -1597.6 -2412.94 476.07 115.651 870.237 -1169.06 ENERGY: 159 4879.4532 4550.9720 353.7049 0.0000 -33744.7222 5239.0941 0.0000 0.0000 0.0000 -18721.4979 0.0000 -18721.4979 -18721.4979 0.0000 -2800.0202 -2154.7037 104270.9078 -2800.0202 -2154.7037 PRESSURE: 160 -2112.54 -1410.29 -648.468 -1410.29 -2726.22 42.7282 -648.468 42.7282 -3036.04 GPRESSURE: 160 -2830.95 -730.414 -923.045 -1786.95 -2098.97 205.842 -18.6144 268.142 -1622.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 4941.0910 4486.8881 356.6411 0.0000 -33769.4688 5267.7403 0.0000 0.0000 0.0000 -18717.1083 0.0000 -18717.1083 -18717.1083 0.0000 -2624.9309 -2184.2928 104270.9078 -2624.9309 -2184.2928 LINE MINIMIZER BRACKET: DX 0.000156708 0.000156708 DU -706.264 4.38956 DUDX -7.06202e+06 -2.17111e+06 2.25823e+06 PRESSURE: 161 -2406.97 -1380.82 -372.63 -1380.82 -2961.52 261.835 -372.63 261.835 -2819.42 GPRESSURE: 161 -2898.6 -917.153 -595.779 -1686.45 -2301.32 349.163 34.5056 613.92 -1447.09 ENERGY: 161 4860.6194 4507.2349 355.1002 0.0000 -33756.9476 5228.3095 0.0000 0.0000 0.0000 -18805.6835 0.0000 -18805.6835 -18805.6835 0.0000 -2729.3025 -2215.6712 104270.9078 -2729.3025 -2215.6712 LINE MINIMIZER BRACKET: DX 7.73561e-05 7.93521e-05 DU -84.1856 88.5752 DUDX -2.17111e+06 -7864.17 2.25823e+06 PRESSURE: 162 -2380.85 -1383.15 -398.623 -1383.15 -2937.9 242.708 -398.623 242.708 -2842.37 GPRESSURE: 162 -2895.99 -901.024 -627.807 -1696.16 -2285.25 335.236 28.0642 583.343 -1469.4 ENERGY: 162 4864.0776 4504.0808 355.2477 0.0000 -33758.2020 5229.9304 0.0000 0.0000 0.0000 -18804.8654 0.0000 -18804.8654 -18804.8654 0.0000 -2720.3743 -2216.8778 104270.9078 -2720.3743 -2216.8778 LINE MINIMIZER BRACKET: DX 7.73561e-05 7.93521e-06 DU -84.1856 0.818068 DUDX -2.17111e+06 -7864.17 214634 PRESSURE: 163 -2404.39 -1381.04 -375.218 -1381.04 -2959.16 259.948 -375.218 259.948 -2821.73 GPRESSURE: 163 -2898.38 -915.56 -598.978 -1687.42 -2299.76 347.775 33.8495 610.898 -1449.37 ENERGY: 163 4860.9197 4506.9083 355.1149 0.0000 -33757.0734 5228.4490 0.0000 0.0000 0.0000 -18805.6815 0.0000 -18805.6815 -18805.6815 0.0000 -2728.4250 -2215.8358 104270.9078 -2728.4250 -2215.8358 LINE MINIMIZER BRACKET: DX 7.73561e-05 7.93521e-07 DU -84.1856 0.00196738 DUDX -2.17111e+06 -7864.17 14362.5 LINE MINIMIZER REDUCING GRADIENT FROM 6.58715e+06 TO 6587.15 PRESSURE: 164 -2612.07 -1506.59 -565.668 -1506.59 -3058.71 108.312 -565.668 108.312 -3223.63 GPRESSURE: 164 -2825.55 -1037.79 -605.395 -1707.59 -2540.55 387.14 -191.092 437.862 -1920.05 ENERGY: 164 4705.8912 4401.8704 356.4668 0.0000 -33786.7350 5085.1871 0.0000 0.0000 0.0000 -19237.3195 0.0000 -19237.3195 -19237.3195 0.0000 -2964.8022 -2428.7135 104270.9078 -2964.8022 -2428.7135 PRESSURE: 165 -2782.35 -1658.4 -755.515 -1658.4 -3169.63 -91.2922 -755.515 -91.2922 -3557.95 GPRESSURE: 165 -2708.49 -1163.59 -594.925 -1740.17 -2705.6 416.511 -413.969 205.18 -2330.95 ENERGY: 165 4636.8201 4320.7009 358.1860 0.0000 -33816.2670 4989.0996 0.0000 0.0000 0.0000 -19511.4604 0.0000 -19511.4604 -19511.4604 0.0000 -3169.9793 -2581.6789 104270.9078 -3169.9793 -2581.6789 PRESSURE: 166 -2956.4 -2000.58 -1182.93 -2000.58 -3364.57 -584.847 -1182.93 -584.847 -4067.95 GPRESSURE: 166 -2298.88 -1418.51 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POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 4668.3864 4255.3448 360.7292 0.0000 -33851.3915 4938.0202 0.0000 0.0000 0.0000 -19628.9108 0.0000 -19628.9108 -19628.9108 0.0000 -3369.2531 -2686.5214 104270.9078 -3369.2531 -2686.5214 LINE MINIMIZER BRACKET: DX 1.01952e-06 5.3202e-06 DU -0.0144785 0.39471 DUDX -28435.8 33.9504 148988 LINE MINIMIZER REDUCING GRADIENT FROM 6.14953e+06 TO 6149.53 PRESSURE: 171 -3277.38 -2275.05 -956.232 -2275.05 -3579.36 -503.519 -956.232 -503.519 -4397.1 GPRESSURE: 171 -2342.21 -1731.95 -206.437 -1964.61 -3040.37 192.598 -1182.37 -303.787 -3322.16 ENERGY: 171 4431.6369 4071.4669 365.5865 0.0000 -33944.1543 4808.0865 0.0000 0.0000 0.0000 -20267.3774 0.0000 -20267.3774 -20267.3774 0.0000 -3751.2781 -2901.5794 104270.9078 -3751.2781 -2901.5794 PRESSURE: 172 -3055.27 -3223.56 -1046.9 -3223.56 -3597.56 -613.369 -1046.9 -613.369 -4574.67 GPRESSURE: 172 -1643.9 -2691.43 463.71 -2472.73 -2666.84 -296.718 -2132.19 -640.896 -3661.19 ENERGY: 172 4509.5775 3972.1921 371.0691 0.0000 -34035.9015 4955.0500 0.0000 0.0000 0.0000 -20228.0128 0.0000 -20228.0128 -20228.0128 0.0000 -3742.5013 -2657.3132 104270.9078 -3742.5013 -2657.3132 LINE MINIMIZER BRACKET: DX 0.000152413 0.000152413 DU -638.467 39.3646 DUDX -6.14953e+06 -2.16157e+06 3.0851e+06 PRESSURE: 173 -3291.92 -2589.31 -980.771 -2589.31 -3663.32 -561.717 -980.771 -561.717 -4536.89 GPRESSURE: 173 -2122.84 -2028.36 23.1189 -2122.61 -3004.93 36.4287 -1520.95 -431.689 -3502.08 ENERGY: 173 4428.1192 4016.1619 368.0620 0.0000 -33985.2524 4826.4689 0.0000 0.0000 0.0000 -20346.4404 0.0000 -20346.4404 -20346.4404 0.0000 -3830.7131 -2876.6177 104270.9078 -3830.7131 -2876.6177 LINE MINIMIZER BRACKET: DX 6.80727e-05 8.43401e-05 DU -79.063 118.428 DUDX -2.16157e+06 -110063 3.0851e+06 PRESSURE: 174 -3283.66 -2637.87 -985.489 -2637.87 -3667.87 -568.204 -985.489 -568.204 -4548.54 GPRESSURE: 174 -2086.82 -2075.91 57.43 -2148.39 -2989.41 12.0042 -1570.95 -449.857 -3521.3 ENERGY: 174 4432.0099 4010.5111 368.3695 0.0000 -33990.3289 4833.2438 0.0000 0.0000 0.0000 -20346.1946 0.0000 -20346.1946 -20346.1946 0.0000 -3833.3540 -2865.8434 104270.9078 -3833.3540 -2865.8434 LINE MINIMIZER BRACKET: DX 6.80727e-05 8.43401e-06 DU -79.063 0.245824 DUDX -2.16157e+06 -110063 168978 PRESSURE: 175 -3288.98 -2608.2 -982.592 -2608.2 -3665.33 -564.306 -982.592 -564.306 -4541.67 GPRESSURE: 175 -2108.87 -2046.79 36.4863 -2132.61 -2999.16 26.9489 -1540.47 -438.804 -3509.76 ENERGY: 175 4429.5437 4013.8957 368.1836 0.0000 -33987.2597 4829.0122 0.0000 0.0000 0.0000 -20346.6244 0.0000 -20346.6244 -20346.6244 0.0000 -3831.9925 -2872.5967 104270.9078 -3831.9925 -2872.5967 LINE MINIMIZER BRACKET: DX 3.33408e-06 5.09993e-06 DU -0.183964 0.429789 DUDX -110063 -577.154 168978 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7.15606e+06 TO 7156.06 PRESSURE: 176 -3807.46 -1859.04 -164.809 -1859.04 -3682.11 -271.717 -164.809 -271.717 -4829.59 GPRESSURE: 176 -3306.41 -1376.22 -135.138 -1895.53 -3315.67 -114.508 -58.1215 -40.593 -3184.41 ENERGY: 176 3842.0032 3802.1551 367.2355 0.0000 -34034.7002 4543.8234 0.0000 0.0000 0.0000 -21479.4830 0.0000 -21479.4830 -21479.4830 0.0000 -4106.3861 -3268.8304 104270.9078 -4106.3861 -3268.8304 PRESSURE: 177 -3376.87 -1281.9 355.779 -1281.9 -2878.27 -72.4372 355.779 -72.4372 -4404.06 GPRESSURE: 177 -3739.13 -892.365 -307.441 -1927.08 -2704.5 -751.696 730.044 88.4547 -2709.49 ENERGY: 177 3645.4983 3678.5610 366.0255 0.0000 -34081.6798 4668.4815 0.0000 0.0000 0.0000 -21723.1134 0.0000 -21723.1134 -21723.1134 0.0000 -3553.0670 -3051.0428 104270.9078 -3553.0670 -3051.0428 PRESSURE: 178 -9.21591 1202.45 1075.67 1202.45 3027.94 154.426 1075.67 154.426 -2143.15 GPRESSURE: 178 -4173.07 1702.48 -2476.77 -3041.03 2360.42 -5234.37 2571.31 -382.138 -1079.99 ENERGY: 178 4367.3150 3732.0410 363.1090 0.0000 -34174.5792 6242.4281 0.0000 0.0000 0.0000 -19469.6860 0.0000 -19469.6860 -19469.6860 0.0000 291.8582 -964.2128 104270.9078 291.8582 -964.2128 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -243.63 2253.43 DUDX -2.49659e+06 595567 9.25775e+06 PRESSURE: 179 -3501.7 -1409.62 268.441 -1409.62 -3092.13 -103.51 268.441 -103.51 -4516.79 GPRESSURE: 179 -3679.84 -1007.11 -251.046 -1909.36 -2881.17 -588.505 592.469 79.2195 -2812.89 ENERGY: 179 3653.6088 3695.0349 366.2795 0.0000 -34072.6701 4620.2328 0.0000 0.0000 0.0000 -21737.5141 0.0000 -21737.5141 -21737.5141 0.0000 -3703.5410 -3124.6315 104270.9078 -3703.5410 -3124.6315 LINE MINIMIZER BRACKET: DX 0.00020673 4.92698e-05 DU -258.031 14.4007 DUDX -2.49659e+06 -8674.38 595567 PRESSURE: 180 -3490.16 -1397.31 277.389 -1397.31 -3072.22 -100.25 277.389 -100.25 -4506.12 GPRESSURE: 180 -3686.15 -996.209 -256.069 -1910.83 -2864.92 -603.772 606.314 80.4823 -2802.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 3652.1669 3693.2265 366.2545 0.0000 -34073.5717 4624.5143 0.0000 0.0000 0.0000 -21737.4095 0.0000 -21737.4095 -21737.4095 0.0000 -3689.4991 -3117.9669 104270.9078 -3689.4991 -3117.9669 LINE MINIMIZER BRACKET: DX 0.00020673 4.92698e-06 DU -258.031 0.104641 DUDX -2.49659e+06 -8674.38 51143.3 PRESSURE: 181 -3500.04 -1407.84 269.742 -1407.84 -3089.26 -103.036 269.742 -103.036 -4515.26 GPRESSURE: 181 -3680.76 -1005.53 -251.766 -1909.57 -2878.83 -590.706 594.478 79.4068 -2811.43 ENERGY: 181 3653.3910 3694.7705 366.2759 0.0000 -34072.8008 4620.8462 0.0000 0.0000 0.0000 -21737.5172 0.0000 -21737.5172 -21737.5172 0.0000 -3701.5185 -3123.6746 104270.9078 -3701.5185 -3123.6746 LINE MINIMIZER BRACKET: DX 7.14388e-07 4.21259e-06 DU -0.00309254 0.107733 DUDX -8674.38 -8.31057 51143.3 LINE MINIMIZER REDUCING GRADIENT FROM 3.39807e+06 TO 3398.07 PRESSURE: 182 -3990.58 -1713.51 219.619 -1713.51 -3748.58 -16.8747 219.619 -16.8747 -4366.82 GPRESSURE: 182 -3504.07 -1358.33 437.283 -1955.48 -3325.33 39.2951 497.238 315.197 -2792.41 ENERGY: 182 3536.4249 3594.2051 364.5233 0.0000 -34105.6032 4431.7495 0.0000 0.0000 0.0000 -22178.7003 0.0000 -22178.7003 -22178.7003 0.0000 -4035.3252 -3207.2722 104270.9078 -4035.3252 -3207.2722 PRESSURE: 183 -4085.58 -1893.37 112.57 -1893.37 -4162.06 40.8683 112.57 40.8683 -4060.96 GPRESSURE: 183 -3193.36 -1567.76 867.448 -1996.98 -3544.79 483.41 353.282 472.818 -2705.57 ENERGY: 183 3478.8473 3517.1465 362.7622 0.0000 -34138.3315 4362.2431 0.0000 0.0000 0.0000 -22417.3324 0.0000 -22417.3324 -22417.3324 0.0000 -4102.8650 -3147.9080 104270.9078 -4102.8650 -3147.9080 PRESSURE: 184 -3391.08 -1923.08 -415.146 -1923.08 -4513.85 104.474 -415.146 104.474 -2975.21 GPRESSURE: 184 -1979.03 -1648.27 1469.73 -2009.36 -3524.5 1095.79 -277.05 627.639 -2406.53 ENERGY: 184 3538.8349 3435.6766 359.6397 0.0000 -34203.5892 4511.8345 0.0000 0.0000 0.0000 -22357.6036 0.0000 -22357.6036 -22357.6036 0.0000 -3626.7115 -2636.6869 104270.9078 -3626.7115 -2636.6869 LINE MINIMIZER BRACKET: DX 0.000164408 0.000328817 DU -238.632 59.7288 DUDX -2.02884e+06 -896262 1.29466e+06 PRESSURE: 185 -3942.07 -1957.9 -42.0034 -1957.9 -4374.27 74.4681 -42.0034 74.4681 -3693.03 GPRESSURE: 185 -2808.06 -1654.53 1132.34 -2017.67 -3601.29 766.174 164.768 561.488 -2597.25 ENERGY: 185 3475.6253 3471.4390 361.3709 0.0000 -34165.4866 4377.9757 0.0000 0.0000 0.0000 -22479.0756 0.0000 -22479.0756 -22479.0756 0.0000 -4003.1236 -3002.2000 104270.9078 -4003.1236 -3002.2000 LINE MINIMIZER BRACKET: DX 0.000136702 0.000192114 DU -61.7432 121.472 DUDX -896262 -8197.45 1.29466e+06 PRESSURE: 186 -3906.36 -1961.07 -70.0228 -1961.07 -4396.13 78.3155 -70.0228 78.3155 -3632.52 GPRESSURE: 186 -2742.31 -1660.78 1166.32 -2019.1 -3601.44 801.761 131.262 571.193 -2579.96 ENERGY: 186 3478.3968 3466.3643 361.1844 0.0000 -34169.3008 4385.3244 0.0000 0.0000 0.0000 -22478.0310 0.0000 -22478.0310 -22478.0310 0.0000 -3978.3355 -2974.5712 104270.9078 -3978.3355 -2974.5712 LINE MINIMIZER BRACKET: DX 0.000136702 1.92114e-05 DU -61.7432 1.04465 DUDX -896262 -8197.45 117164 PRESSURE: 187 -3938.68 -1958.28 -44.7252 -1958.28 -4376.54 74.8612 -44.7252 74.8612 -3687.09 GPRESSURE: 187 -2801.63 -1655.22 1135.76 -2017.83 -3601.39 769.768 161.508 562.488 -2595.55 ENERGY: 187 3475.8668 3470.9165 361.3522 0.0000 -34165.8684 4378.6531 0.0000 0.0000 0.0000 -22479.0798 0.0000 -22479.0798 -22479.0798 0.0000 -4000.7686 -2999.5217 104270.9078 -4000.7686 -2999.5217 LINE MINIMIZER BRACKET: DX 1.92114e-06 1.72903e-05 DU -0.00416953 1.04882 DUDX -8197.45 4312.15 117164 LINE MINIMIZER REDUCING GRADIENT FROM 3.16018e+06 TO 3160.18 PRESSURE: 188 -3849.76 -2049.24 142.797 -2049.24 -4462.95 152.425 142.797 152.425 -3738.01 GPRESSURE: 188 -2812.77 -1747.32 935.223 -2108.5 -3771.11 602.335 178.86 539.964 -2609.71 ENERGY: 188 3308.8139 3404.4711 360.7568 0.0000 -34194.0012 4308.3796 0.0000 0.0000 0.0000 -22811.5798 0.0000 -22811.5798 -22811.5798 0.0000 -4016.9065 -3064.5301 104270.9078 -4016.9065 -3064.5301 PRESSURE: 189 -3633.52 -2099.34 205.404 -2099.34 -4498.74 199.672 205.404 199.672 -3599.53 GPRESSURE: 189 -2683.25 -1803.14 742.675 -2162.29 -3891.17 454.724 22.6957 483.87 -2622.34 ENERGY: 189 3172.7705 3354.0305 360.3610 0.0000 -34222.1335 4297.5947 0.0000 0.0000 0.0000 -23037.3769 0.0000 -23037.3769 -23037.3769 0.0000 -3910.5939 -3065.5880 104270.9078 -3910.5939 -3065.5880 PRESSURE: 190 -2819.85 -2111.05 84.8958 -2111.05 -4419 336.169 84.8958 336.169 -2903.08 GPRESSURE: 190 -2041.6 -1849.77 214.914 -2278.92 -4027.21 115.451 -789.302 356.251 -2513.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2993.7507 3301.7844 360.2001 0.0000 -34278.4722 4435.8358 0.0000 0.0000 0.0000 -23186.9012 0.0000 -23186.9012 -23186.9012 0.0000 -3380.6427 -2860.8928 104270.9078 -3380.6427 -2860.8928 PRESSURE: 191 2314.16 -1667.73 -2741.78 -1667.73 -2563.22 1976.34 -2741.78 1976.34 3255.29 GPRESSURE: 191 3506.81 -1473.56 -3209.99 -4203.18 -3632.4 -1609.78 -9418.02 233.594 -522.822 ENERGY: 191 3015.5044 3388.8300 362.1768 0.0000 -34391.7329 6121.1199 0.0000 0.0000 0.0000 -21504.1017 0.0000 -21504.1017 -21504.1017 0.0000 1002.0784 -216.1388 104270.9078 1002.0784 -216.1388 LINE MINIMIZER BRACKET: DX 0.000248845 0.00049769 DU -149.524 1682.8 DUDX -1.41786e+06 282605 8.5029e+06 PRESSURE: 192 -2990.13 -2117.82 126.745 -2117.82 -4448.98 304.514 126.745 304.514 -3057.89 GPRESSURE: 192 -2184.33 -1848.21 322.292 -2253.17 -4014.52 179.564 -601.397 376.068 -2549.47 ENERGY: 192 3014.0144 3305.7828 360.1692 0.0000 -34269.4535 4397.4744 0.0000 0.0000 0.0000 -23192.0127 0.0000 -23192.0127 -23192.0127 0.0000 -3498.9982 -2916.1059 104270.9078 -3498.9982 -2916.1059 LINE MINIMIZER BRACKET: DX 0.000209045 3.98e-05 DU -154.636 5.11152 DUDX -1.41786e+06 -22515.1 282605 PRESSURE: 193 -2973.91 -2117.31 123.013 -2117.31 -4446.34 307.442 123.013 307.442 -3043.31 GPRESSURE: 193 -2170.88 -1848.48 312.074 -2255.54 -4015.96 173.392 -618.931 374.066 -2546.29 ENERGY: 193 3011.8441 3305.3085 360.1714 0.0000 -34270.3548 4400.9880 0.0000 0.0000 0.0000 -23192.0429 0.0000 -23192.0429 -23192.0429 0.0000 -3487.8514 -2911.0429 104270.9078 -3487.8514 -2911.0429 LINE MINIMIZER BRACKET: DX 3.98e-06 3.582e-05 DU -0.0302161 5.14174 DUDX -22515.1 7144.68 282605 PRESSURE: 194 -2977.86 -2117.44 123.926 -2117.44 -4446.99 306.728 123.926 306.728 -3046.86 GPRESSURE: 194 -2174.16 -1848.42 314.561 -2254.96 -4015.61 174.893 -614.657 374.551 -2547.07 ENERGY: 194 3012.3672 3305.4220 360.1708 0.0000 -34270.1365 4400.1299 0.0000 0.0000 0.0000 -23192.0466 0.0000 -23192.0466 -23192.0466 0.0000 -3490.5678 -2912.2801 104270.9078 -3490.5678 -2912.2801 LINE MINIMIZER BRACKET: DX 3.0152e-06 9.64797e-07 DU -0.0339383 0.00372214 DUDX -22515.1 -61.5443 7144.68 LINE MINIMIZER REDUCING GRADIENT FROM 4.86319e+06 TO 4863.19 PRESSURE: 195 -4116.83 -1923.89 388.685 -1923.89 -4794 151.612 388.685 151.612 -3665.34 GPRESSURE: 195 -3354.16 -1877.61 364.996 -2056.42 -4075.99 280.869 408.922 280.36 -2802.32 ENERGY: 195 2852.5862 3244.0062 361.7464 0.0000 -34335.8717 4072.6469 0.0000 0.0000 0.0000 -23804.8861 0.0000 -23804.8861 -23804.8861 0.0000 -4192.0607 -3410.8212 104270.9078 -4192.0607 -3410.8212 PRESSURE: 196 -4698.21 -1805.81 336.501 -1805.81 -5002.95 11.4835 336.501 11.4835 -3720.6 GPRESSURE: 196 -3905.57 -1921.18 244.874 -1913.31 -4000.75 322.949 721.514 118.344 -2760.11 ENERGY: 196 2834.5159 3280.4853 364.9432 0.0000 -34402.1952 3978.8567 0.0000 0.0000 0.0000 -23943.3941 0.0000 -23943.3941 -23943.3941 0.0000 -4473.9222 -3555.4783 104270.9078 -4473.9222 -3555.4783 PRESSURE: 197 -4742.76 -1675.36 -422.919 -1675.36 -3812.14 -1165.01 -422.919 -1165.01 -2722.66 GPRESSURE: 197 -3775.03 -2481.42 -702.966 -1599.11 -2277.88 -607.122 397.885 -640.042 -1143.29 ENERGY: 197 3247.6703 3618.4614 374.4513 0.0000 -34537.1704 4501.1095 0.0000 0.0000 0.0000 -22795.4779 0.0000 -22795.4779 -22795.4779 0.0000 -3759.1858 -2398.7333 104270.9078 -3759.1858 -2398.7333 LINE MINIMIZER BRACKET: DX 0.00018732 0.000374641 DU -138.508 1147.92 DUDX -1.90811e+06 409747 6.4019e+06 PRESSURE: 198 -4623.91 -1822.86 362.247 -1822.86 -4982.17 42.1657 362.247 42.1657 -3731.53 GPRESSURE: 198 -3837.66 -1907.87 280.81 -1936.15 -4032.64 324.28 692.63 150.448 -2789.78 ENERGY: 198 2827.2081 3266.9903 364.2467 0.0000 -34390.3221 3981.6498 0.0000 0.0000 0.0000 -23950.2271 0.0000 -23950.2271 -23950.2271 0.0000 -4445.8718 -3553.3585 104270.9078 -4445.8718 -3553.3585 LINE MINIMIZER BRACKET: DX 0.000153925 3.33955e-05 DU -145.341 6.83305 DUDX -1.90811e+06 101.444 409747 LINE MINIMIZER REDUCING GRADIENT FROM 2.75924e+06 TO 2759.24 PRESSURE: 199 -4769.78 -1751 482.585 -1751 -5039.52 204.185 482.585 204.185 -3511.83 GPRESSURE: 199 -4058.06 -1841.57 469.207 -1831.14 -4253.21 500.371 720.592 358.604 -2806.53 ENERGY: 199 2506.0459 3228.4392 367.6940 0.0000 -34436.6945 3856.0016 0.0000 0.0000 0.0000 -24478.5137 0.0000 -24478.5137 -24478.5137 0.0000 -4440.3772 -3705.9330 104270.9078 -4440.3772 -3705.9330 LDB: ============= START OF LOAD BALANCING ============== 84.1727 LDB: TIME 84.1731 LOAD: AVG 16.5526 MAX 16.6548 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.12446 LDB: TIME 84.1732 LOAD: AVG 16.5526 MAX 16.6548 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.12446 LDB: ============== END OF LOAD BALANCING =============== 84.1745 PRESSURE: 200 -4806.24 -1687.31 545.205 -1687.31 -5108.55 327.343 545.205 327.343 -3282.73 GPRESSURE: 200 -4116.44 -1800.31 512.639 -1725.22 -4447.06 635.972 632.506 542.179 -2691.29 Info: Benchmark time: 2 CPUs 0.335478 s/step 1.94142 days/ns 13.7337 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 2322.2781 3235.7593 369.4978 0.0000 -34484.1995 3801.3510 0.0000 0.0000 0.0000 -24755.3132 0.0000 -24755.3132 -24755.3132 0.0000 -4399.1742 -3751.5981 104270.9078 -4399.1742 -3751.5981 PRESSURE: 201 -4601.62 -1568.13 475.186 -1568.13 -5167.24 493.196 475.186 493.196 -2716.26 GPRESSURE: 201 -3755.26 -1920.76 257.9 -1539.64 -4671.88 901.251 63.0396 1028.54 -2010.22 ENERGY: 201 2394.5961 3375.7701 374.3290 0.0000 -34582.7671 3924.8390 0.0000 0.0000 0.0000 -24513.2330 0.0000 -24513.2330 -24513.2330 0.0000 -4161.7053 -3479.1189 104270.9078 -4161.7053 -3479.1189 LINE MINIMIZER BRACKET: DX 0.000236888 0.000473775 DU -276.799 242.08 DUDX -1.7048e+06 -624364 1.67549e+06 PRESSURE: 202 -4790.69 -1654.63 557.294 -1654.63 -5142.66 384.342 557.294 384.342 -3149.56 GPRESSURE: 202 -4089.37 -1797.43 490.741 -1670.39 -4535.57 706.647 536.94 650.748 -2573.81 ENERGY: 202 2282.2261 3259.5585 370.5786 0.0000 -34510.8205 3801.8392 0.0000 0.0000 0.0000 -24796.6181 0.0000 -24796.6181 -24796.6181 0.0000 -4360.9715 -3732.9147 104270.9078 -4360.9715 -3732.9147 LINE MINIMIZER BRACKET: DX 0.000130275 0.0003435 DU -41.3049 283.385 DUDX -624364 -6326.78 1.67549e+06 PRESSURE: 203 -4782.32 -1646.11 557.363 -1646.11 -5150.27 398.222 557.363 398.222 -3112.8 GPRESSURE: 203 -4074.73 -1799.96 479.627 -1656.36 -4556.09 725.325 505.414 681.524 -2535.6 ENERGY: 203 2279.0865 3268.1251 370.8944 0.0000 -34517.9004 3805.8180 0.0000 0.0000 0.0000 -24793.9764 0.0000 -24793.9764 -24793.9764 0.0000 -4348.4619 -3722.1400 104270.9078 -4348.4619 -3722.1400 LINE MINIMIZER BRACKET: DX 0.000130275 3.435e-05 DU -41.3049 2.64167 DUDX -624364 -6326.78 160401 PRESSURE: 204 -4789.94 -1653.77 557.363 -1653.77 -5143.46 385.754 557.363 385.754 -3145.92 GPRESSURE: 204 -4088.05 -1797.62 489.73 -1668.98 -4537.68 708.515 533.912 653.78 -2570.13 ENERGY: 204 2281.7714 3260.3726 370.6095 0.0000 -34511.5275 3802.1626 0.0000 0.0000 0.0000 -24796.6114 0.0000 -24796.6114 -24796.6114 0.0000 -4359.7727 -3731.9545 104270.9078 -4359.7727 -3731.9545 LINE MINIMIZER BRACKET: DX 0.000130275 3.435e-06 DU -41.3049 0.00668459 DUDX -624364 -6326.78 10268 LINE MINIMIZER REDUCING GRADIENT FROM 2.16169e+06 TO 2161.69 PRESSURE: 205 -4488.37 -1557.87 533.537 -1557.87 -4896.24 417.665 533.537 417.665 -3143.68 GPRESSURE: 205 -4026.62 -1658.69 347.073 -1649.28 -4496.84 601.848 432.82 584.353 -2874.36 ENERGY: 205 2071.4190 3170.5067 373.4970 0.0000 -34547.1990 3748.4693 0.0000 0.0000 0.0000 -25183.3069 0.0000 -25183.3069 -25183.3069 0.0000 -4176.0966 -3799.2733 104270.9078 -4176.0966 -3799.2733 PRESSURE: 206 -4207.75 -1464.69 480.692 -1464.69 -4632.82 447.334 480.692 447.334 -3171.56 GPRESSURE: 206 -3911.21 -1574.57 174.934 -1625.87 -4421.93 491.435 296.12 559.06 -3115.66 ENERGY: 206 1965.3950 3107.7079 374.5714 0.0000 -34583.3185 3734.5400 0.0000 0.0000 0.0000 -25401.1042 0.0000 -25401.1042 -25401.1042 0.0000 -4004.0424 -3816.2645 104270.9078 -4004.0424 -3816.2645 PRESSURE: 207 -3834.2 -1422.93 336.608 -1422.93 -4158.02 471.342 336.608 471.342 -3393.58 GPRESSURE: 207 -3646.34 -1585.47 -147.704 -1675.91 -4188.14 315.055 -11.8975 557.847 -3495.32 ENERGY: 207 2065.2881 3062.9914 379.5655 0.0000 -34656.8394 3788.4692 0.0000 0.0000 0.0000 -25360.5252 0.0000 -25360.5252 -25360.5252 0.0000 -3795.2645 -3776.5996 104270.9078 -3795.2645 -3776.5996 LINE MINIMIZER BRACKET: DX 0.0002214 0.000442801 DU -217.797 40.579 DUDX -1.33158e+06 -623400 775987 PRESSURE: 208 -4007.48 -1415.79 416.995 -1415.79 -4402.88 465.027 416.995 465.027 -3238.15 GPRESSURE: 208 -3795.04 -1547.71 21.0064 -1629.33 -4329.08 395.064 159.265 554.543 -3295.22 ENERGY: 208 1957.6440 3076.3602 374.8818 0.0000 -34615.1555 3747.5977 0.0000 0.0000 0.0000 -25458.6717 0.0000 -25458.6717 -25458.6717 0.0000 -3882.8386 -3806.4471 104270.9078 -3882.8386 -3806.4471 LINE MINIMIZER BRACKET: DX 0.000193025 0.000249776 DU -57.5676 98.1465 DUDX -623400 12958.1 775987 PRESSURE: 209 -4025.13 -1418.73 423.717 -1418.73 -4425.05 463.727 423.717 463.727 -3229.51 GPRESSURE: 209 -3806.79 -1548.14 36.042 -1627.63 -4339.32 404.061 173.284 554.69 -3278.06 ENERGY: 209 1954.8647 3078.5998 374.7200 0.0000 -34611.9565 3745.4285 0.0000 0.0000 0.0000 -25458.3434 0.0000 -25458.3434 -25458.3434 0.0000 -3893.2282 -3808.0595 104270.9078 -3893.2282 -3808.0595 LINE MINIMIZER BRACKET: DX 1.93025e-05 0.000249776 DU -0.328322 98.1465 DUDX -47067.1 12958.1 775987 PRESSURE: 210 -4011.25 -1416.38 418.449 -1416.38 -4407.65 464.753 418.449 464.753 -3236.24 GPRESSURE: 210 -3797.57 -1547.76 24.241 -1628.94 -4331.31 396.987 162.296 554.568 -3291.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 1956.9760 3076.8316 374.8429 0.0000 -34614.4632 3747.1143 0.0000 0.0000 0.0000 -25458.6984 0.0000 -25458.6984 -25458.6984 0.0000 -3885.0454 -3806.8034 104270.9078 -3885.0454 -3806.8034 LINE MINIMIZER BRACKET: DX 1.51292e-05 4.17327e-06 DU -0.355022 0.0267 DUDX -47067.1 30.8296 12958.1 LINE MINIMIZER REDUCING GRADIENT FROM 2.77326e+06 TO 2773.26 PRESSURE: 211 -4602.77 -1150.3 372.412 -1150.3 -4521.03 505.29 372.412 505.29 -3409.49 GPRESSURE: 211 -4332.49 -1233.84 151.869 -1426.94 -4391.37 591.006 246.744 574.3 -3550.43 ENERGY: 211 1937.8598 2941.5072 378.4996 0.0000 -34663.1622 3584.8300 0.0000 0.0000 0.0000 -25820.4657 0.0000 -25820.4657 -25820.4657 0.0000 -4177.7634 -4091.4298 104270.9078 -4177.7634 -4091.4298 PRESSURE: 212 -4866.08 -910.949 289.095 -910.949 -4644.64 571.995 289.095 571.995 -3643.99 GPRESSURE: 212 -4521.85 -984.16 183.27 -1234.58 -4443.23 784.487 263.944 645.802 -3791.15 ENERGY: 212 2000.0801 2861.8446 380.9316 0.0000 -34712.1995 3505.2500 0.0000 0.0000 0.0000 -25964.0933 0.0000 -25964.0933 -25964.0933 0.0000 -4384.9058 -4252.0760 104270.9078 -4384.9058 -4252.0760 PRESSURE: 213 -5454.4 -380.374 57.2579 -380.374 -4887.18 772.99 57.2579 772.99 -4319.84 GPRESSURE: 213 -4860.62 -458.768 130.639 -789.063 -4486.92 1155.05 136.725 898.544 -4261.15 ENERGY: 213 2380.4749 2887.7161 385.1394 0.0000 -34811.4469 3466.1820 0.0000 0.0000 0.0000 -25691.9345 0.0000 -25691.9345 -25691.9345 0.0000 -4887.1389 -4536.2282 104270.9078 -4887.1389 -4536.2282 LINE MINIMIZER BRACKET: DX 0.000176872 0.000353744 DU -143.628 272.159 DUDX -1.39012e+06 -258027 1.77484e+06 PRESSURE: 214 -4926.26 -848.402 264.801 -848.402 -4674.62 592.376 264.801 592.376 -3713.21 GPRESSURE: 214 -4559.24 -921.528 183.354 -1183.04 -4453.07 831.167 259.576 670.197 -3850.51 ENERGY: 214 2028.6389 2851.9341 381.5512 0.0000 -34724.5724 3492.8233 0.0000 0.0000 0.0000 -25969.6249 0.0000 -25969.6249 -25969.6249 0.0000 -4438.0321 -4287.6062 104270.9078 -4438.0321 -4287.6062 LINE MINIMIZER BRACKET: DX 4.4421e-05 0.000309323 DU -5.53167 277.69 DUDX -258027 8054.9 1.77484e+06 PRESSURE: 215 -4920.16 -854.718 267.289 -854.718 -4671.64 590.275 267.289 590.275 -3706.1 GPRESSURE: 215 -4555.51 -927.826 183.452 -1188.26 -4452.15 826.524 260.165 667.649 -3844.59 ENERGY: 215 2025.5453 2852.7442 381.4886 0.0000 -34723.3343 3493.9536 0.0000 0.0000 0.0000 -25969.6025 0.0000 -25969.6025 -25969.6025 0.0000 -4432.6343 -4284.0838 104270.9078 -4432.6343 -4284.0838 LINE MINIMIZER BRACKET: DX 4.4421e-06 0.000309323 DU -0.0224075 277.69 DUDX -18327.1 8054.9 1.77484e+06 PRESSURE: 216 -4924.39 -850.346 265.565 -850.346 -4673.7 591.728 265.565 591.728 -3711.02 GPRESSURE: 216 -4558.09 -923.466 183.384 -1184.64 -4452.79 829.739 259.759 669.41 -3848.69 ENERGY: 216 2027.6821 2852.1789 381.5319 0.0000 -34724.1919 3493.1682 0.0000 0.0000 0.0000 -25969.6307 0.0000 -25969.6307 -25969.6307 0.0000 -4436.3712 -4286.5248 104270.9078 -4436.3712 -4286.5248 LINE MINIMIZER BRACKET: DX 3.07635e-06 1.36575e-06 DU -0.0282015 0.00579396 DUDX -18327.1 -51.4056 8054.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.07717e+06 TO 2077.17 PRESSURE: 217 -4946.31 -737.882 288.283 -737.882 -4717.84 649.115 288.283 649.115 -3825.04 GPRESSURE: 217 -4657.81 -732.208 295.821 -975.142 -4490.88 946.961 231.18 794.465 -3933.45 ENERGY: 217 1895.3644 2750.4381 382.4197 0.0000 -34780.6941 3452.7420 0.0000 0.0000 0.0000 -26299.7300 0.0000 -26299.7300 -26299.7300 0.0000 -4496.3974 -4360.7131 104270.9078 -4496.3974 -4360.7131 PRESSURE: 218 -5030.02 -625.272 302.758 -625.272 -4818.75 704.892 302.758 704.892 -3988.33 GPRESSURE: 218 -4784.14 -543.467 391.833 -769.976 -4532.95 1059.51 163.615 921.89 -4008.28 ENERGY: 218 1835.5207 2706.2065 382.9292 0.0000 -34837.8069 3435.1708 0.0000 0.0000 0.0000 -26477.9796 0.0000 -26477.9796 -26477.9796 0.0000 -4612.3643 -4441.7868 104270.9078 -4612.3643 -4441.7868 PRESSURE: 219 -5415.88 -388.323 325.011 -388.323 -5200.37 792.816 325.011 792.816 -4443.72 GPRESSURE: 219 -5138.87 -164.839 568.809 -377.174 -4624.38 1258.05 -69.9357 1144.89 -4121.46 ENERGY: 219 1957.9175 2773.2854 381.9119 0.0000 -34953.7638 3467.4926 0.0000 0.0000 0.0000 -26373.1564 0.0000 -26373.1564 -26373.1564 0.0000 -5019.9886 -4628.2387 104270.9078 -5019.9886 -4628.2387 LINE MINIMIZER BRACKET: DX 0.00019549 0.000390981 DU -178.25 104.823 DUDX -1.29899e+06 -526135 1.09884e+06 PRESSURE: 220 -5122.81 -550.37 309.379 -550.37 -4918.73 738.614 309.379 738.614 -4122.59 GPRESSURE: 220 -4884.9 -419.667 449.693 -638.923 -4563.81 1129.23 99.0298 1002.87 -4053.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 1838.3582 2706.1388 382.8039 0.0000 -34875.9567 3435.7714 0.0000 0.0000 0.0000 -26512.8844 0.0000 -26512.8844 -26512.8844 0.0000 -4721.3791 -4500.7042 104270.9078 -4721.3791 -4500.7042 LINE MINIMIZER BRACKET: DX 0.000129501 0.00026148 DU -34.9048 139.728 DUDX -526135 -10886.9 1.09884e+06 PRESSURE: 221 -5145.42 -535.004 310.701 -535.004 -4942.27 744.959 310.701 744.959 -4152 GPRESSURE: 221 -4906.99 -394.566 461.318 -612.837 -4570.35 1142.74 84.3693 1018.59 -4061.89 ENERGY: 221 1843.2717 2708.8247 382.7357 0.0000 -34883.6916 3437.0753 0.0000 0.0000 0.0000 -26511.7842 0.0000 -26511.7842 -26511.7842 0.0000 -4746.5668 -4513.0806 104270.9078 -4746.5668 -4513.0806 LINE MINIMIZER BRACKET: DX 0.000129501 2.6148e-05 DU -34.9048 1.10013 DUDX -526135 -10886.9 95183.2 PRESSURE: 222 -5125.07 -548.797 309.514 -548.797 -4921.1 739.272 309.514 739.272 -4125.59 GPRESSURE: 222 -4887.15 -417.091 450.886 -636.239 -4564.48 1130.62 97.5466 1004.49 -4054.29 ENERGY: 222 1838.7944 2706.3734 382.7974 0.0000 -34876.7516 3435.8870 0.0000 0.0000 0.0000 -26512.8994 0.0000 -26512.8994 -26512.8994 0.0000 -4723.9209 -4501.9715 104270.9078 -4723.9209 -4501.9715 LINE MINIMIZER BRACKET: DX 2.68759e-06 2.34604e-05 DU -0.0150199 1.11515 DUDX -10886.9 -25.8597 95183.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.74414e+06 TO 1744.14 PRESSURE: 223 -5414.65 -461.746 180.018 -461.746 -5104.81 940.305 180.018 940.305 -4432.45 GPRESSURE: 223 -4927.02 -393.354 331.025 -611.471 -4665.48 1252.97 86.9329 1094.13 -4288.34 ENERGY: 223 1747.4565 2652.8685 381.2181 0.0000 -34933.4158 3370.7176 0.0000 0.0000 0.0000 -26781.1552 0.0000 -26781.1552 -26781.1552 0.0000 -4983.9704 -4626.9474 104270.9078 -4983.9704 -4626.9474 PRESSURE: 224 -5755.06 -411.643 82.9734 -411.643 -5317.03 1098.25 82.9734 1098.25 -4761.45 GPRESSURE: 224 -5021.6 -377.17 245.828 -569.335 -4768.68 1342.93 61.7223 1159.64 -4495 ENERGY: 224 1731.2720 2632.8375 379.7461 0.0000 -34990.6050 3328.9550 0.0000 0.0000 0.0000 -26917.7945 0.0000 -26917.7945 -26917.7945 0.0000 -5277.8461 -4761.7579 104270.9078 -5277.8461 -4761.7579 PRESSURE: 225 -6643.1 -376.685 -43.7059 -376.685 -5814.8 1285.35 -43.7059 1285.35 -5464.94 GPRESSURE: 225 -5380.04 -371.172 138.816 -441.534 -4914.38 1440.62 -35.4338 1177.45 -4813.71 ENERGY: 225 1938.9318 2692.4201 377.7605 0.0000 -35106.5910 3313.9579 0.0000 0.0000 0.0000 -26783.5208 0.0000 -26783.5208 -26783.5208 0.0000 -5974.2790 -5036.0402 104270.9078 -5974.2790 -5036.0402 LINE MINIMIZER BRACKET: DX 0.00019106 0.000382119 DU -136.639 134.274 DUDX -1.06175e+06 -366325 1.09061e+06 PRESSURE: 226 -5953.69 -395.564 43.3443 -395.564 -5436.68 1163.23 43.3443 1163.23 -4936.63 GPRESSURE: 226 -5091.47 -371.345 211.928 -542.119 -4817.85 1378.67 43.1829 1181.72 -4589.5 ENERGY: 226 1753.1092 2635.6378 379.0999 0.0000 -35019.9935 3316.1866 0.0000 0.0000 0.0000 -26935.9601 0.0000 -26935.9601 -26935.9601 0.0000 -5442.3368 -4832.9386 104270.9078 -5442.3368 -4832.9386 LINE MINIMIZER BRACKET: DX 9.75175e-05 0.000284602 DU -18.1656 152.439 DUDX -366325 -5469.54 1.09061e+06 PRESSURE: 227 -6015.18 -391.85 32.8335 -391.85 -5472.87 1180.16 32.8335 1180.16 -4988.56 GPRESSURE: 227 -5114.65 -370.032 203.002 -533.505 -4831.24 1387.84 37.0246 1186.37 -4615.61 ENERGY: 227 1763.4196 2638.0927 378.9274 0.0000 -35028.5974 3313.5538 0.0000 0.0000 0.0000 -26934.6039 0.0000 -26934.6039 -26934.6039 0.0000 -5492.2034 -4853.8311 104270.9078 -5492.2034 -4853.8311 LINE MINIMIZER BRACKET: DX 9.75175e-05 2.84602e-05 DU -18.1656 1.35626 DUDX -366325 -5469.54 100857 PRESSURE: 228 -5959.77 -395.176 42.2759 -395.176 -5440.28 1164.97 42.2759 1164.97 -4941.81 GPRESSURE: 228 -5093.73 -371.207 211.02 -541.273 -4819.21 1379.62 42.5855 1182.23 -4592.14 ENERGY: 228 1754.0595 2635.8502 379.0823 0.0000 -35020.8537 3315.9008 0.0000 0.0000 0.0000 -26935.9609 0.0000 -26935.9609 -26935.9609 0.0000 -5447.2875 -4835.0283 104270.9078 -5447.2875 -4835.0283 LINE MINIMIZER BRACKET: DX 2.84602e-06 2.56142e-05 DU -0.000722772 1.35698 DUDX -5469.54 5140.41 100857 LINE MINIMIZER REDUCING GRADIENT FROM 1.70911e+06 TO 1709.11 PRESSURE: 229 -6124.31 -396.556 42.9629 -396.556 -5487.09 1242.4 42.9629 1242.4 -4997.81 GPRESSURE: 229 -5245.52 -340.356 143.786 -447.354 -4896.43 1329.72 -9.73077 1170.85 -4652.78 ENERGY: 229 1658.5285 2561.1644 377.3577 0.0000 -35072.7368 3290.1939 0.0000 0.0000 0.0000 -27185.4923 0.0000 -27185.4923 -27185.4923 0.0000 -5536.4031 -4931.5752 104270.9078 -5536.4031 -4931.5752 PRESSURE: 230 -6378.84 -400.385 32.1004 -400.385 -5587.97 1317.78 32.1004 1317.78 -5089.05 GPRESSURE: 230 -5418.29 -313.361 66.3587 -351.081 -4975.59 1280.5 -71.8035 1151.36 -4699.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 1630.4226 2515.4099 375.8672 0.0000 -35125.0728 3275.9331 0.0000 0.0000 0.0000 -27327.4400 0.0000 -27327.4400 -27327.4400 0.0000 -5685.2877 -5031.0455 104270.9078 -5685.2877 -5031.0455 PRESSURE: 231 -7137.53 -446.442 -43.8101 -446.442 -5942.55 1445.37 -43.8101 1445.37 -5339.74 GPRESSURE: 231 -5842.86 -303.521 -141.909 -159.576 -5116.86 1175.39 -208.038 1047.79 -4675.59 ENERGY: 231 1786.6014 2511.7519 374.0515 0.0000 -35231.3142 3290.8948 0.0000 0.0000 0.0000 -27268.0145 0.0000 -27268.0145 -27268.0145 0.0000 -6139.9395 -5211.7711 104270.9078 -6139.9395 -5211.7711 LINE MINIMIZER BRACKET: DX 0.000177001 0.000354003 DU -141.948 59.4255 DUDX -1.1086e+06 -491294 864217 PRESSURE: 232 -6625.39 -409.294 13.8237 -409.294 -5697.84 1371.09 13.8237 1371.09 -5177.37 GPRESSURE: 232 -5562.74 -300.739 -0.9949 -279.086 -5034.13 1243.62 -122.255 1127.25 -4717.82 ENERGY: 232 1654.7562 2500.3898 374.9781 0.0000 -35164.4096 3273.4637 0.0000 0.0000 0.0000 -27360.8217 0.0000 -27360.8217 -27360.8217 0.0000 -5833.5331 -5104.8978 104270.9078 -5833.5331 -5104.8978 LINE MINIMIZER BRACKET: DX 0.000131925 0.000222078 DU -33.3818 92.8072 DUDX -491294 -11012.6 864217 PRESSURE: 233 -6671.4 -411.573 9.72853 -411.573 -5719.1 1379.62 9.72853 1379.62 -5193.48 GPRESSURE: 233 -5588.52 -299.512 -13.3431 -267.002 -5043.64 1237.28 -130.928 1121.94 -4718.78 ENERGY: 233 1662.7480 2499.4697 374.8514 0.0000 -35171.0593 3273.8465 0.0000 0.0000 0.0000 -27360.1437 0.0000 -27360.1437 -27360.1437 0.0000 -5861.3281 -5116.9780 104270.9078 -5861.3281 -5116.9780 LINE MINIMIZER BRACKET: DX 0.000131925 2.22078e-05 DU -33.3818 0.678067 DUDX -491294 -11012.6 72195.5 PRESSURE: 234 -6631.42 -409.58 13.2994 -409.58 -5700.61 1372.23 13.2994 1372.23 -5179.5 GPRESSURE: 234 -5566.14 -300.559 -2.61268 -277.483 -5035.4 1242.78 -123.403 1126.57 -4717.99 ENERGY: 234 1655.7502 2500.2413 374.9609 0.0000 -35165.2909 3273.5001 0.0000 0.0000 0.0000 -27360.8384 0.0000 -27360.8384 -27360.8384 0.0000 -5837.1747 -5106.5095 104270.9078 -5837.1747 -5106.5095 LINE MINIMIZER BRACKET: DX 2.94336e-06 1.92644e-05 DU -0.0166702 0.694737 DUDX -11012.6 -28.6347 72195.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.73181e+06 TO 1731.81 PRESSURE: 235 -6676.63 -360.305 -27.1221 -360.305 -5748.44 1448.78 -27.1221 1448.78 -5102.14 GPRESSURE: 235 -5674.03 -198.764 -89.6924 -167.924 -5161.24 1202.74 -203.408 1154.78 -4698.72 ENERGY: 235 1574.4848 2411.1120 373.2514 0.0000 -35209.2342 3253.2996 0.0000 0.0000 0.0000 -27597.0864 0.0000 -27597.0864 -27597.0864 0.0000 -5842.4059 -5177.9974 104270.9078 -5842.4059 -5177.9974 PRESSURE: 236 -6818.43 -318.538 -77.9321 -318.538 -5858.95 1528.72 -77.9321 1528.72 -5046.96 GPRESSURE: 236 -5792.55 -104.729 -184.328 -81.7288 -5290.01 1177.75 -281.401 1179.36 -4639.96 ENERGY: 236 1552.4597 2353.2728 371.9772 0.0000 -35253.5849 3244.6203 0.0000 0.0000 0.0000 -27731.2549 0.0000 -27731.2549 -27731.2549 0.0000 -5908.1134 -5240.8403 104270.9078 -5908.1134 -5240.8403 PRESSURE: 237 -7373.38 -262.333 -277.818 -262.333 -6230.04 1660.38 -277.818 1660.38 -5056.7 GPRESSURE: 237 -6054.26 67.3479 -450.668 11.8978 -5547.45 1112.98 -391.663 1195 -4357.94 ENERGY: 237 1691.5788 2325.8118 370.4549 0.0000 -35343.7471 3262.6045 0.0000 0.0000 0.0000 -27693.2971 0.0000 -27693.2971 -27693.2971 0.0000 -6220.0428 -5319.8831 104270.9078 -6220.0428 -5319.8831 LINE MINIMIZER BRACKET: DX 0.00016622 0.000332441 DU -134.168 37.9577 DUDX -1.11247e+06 -503395 758595 PRESSURE: 238 -7004.86 -290.685 -140.067 -290.685 -5989.66 1590.47 -140.067 1590.47 -5028.69 GPRESSURE: 238 -5896.75 -30.5973 -274.029 -30.0347 -5395.63 1160.69 -337.038 1192.57 -4557.72 ENERGY: 238 1579.0939 2328.2371 371.1693 0.0000 -35290.0841 3245.6437 0.0000 0.0000 0.0000 -27765.9401 0.0000 -27765.9401 -27765.9401 0.0000 -6007.7385 -5283.3690 104270.9078 -6007.7385 -5283.3690 LINE MINIMIZER BRACKET: DX 0.000135489 0.000196952 DU -34.6852 72.6429 DUDX -503395 -7150.93 758595 PRESSURE: 239 -7036.85 -287.127 -151.177 -287.127 -6011.3 1598.8 -151.177 1598.8 -5028.53 GPRESSURE: 239 -5912.3 -20.0674 -288.665 -23.9405 -5411.04 1157.64 -344.147 1193.87 -4542.55 ENERGY: 239 1586.3620 2326.1898 371.0676 0.0000 -35295.4154 3246.4378 0.0000 0.0000 0.0000 -27765.3582 0.0000 -27765.3582 -27765.3582 0.0000 -6025.5581 -5288.6278 104270.9078 -6025.5581 -5288.6278 LINE MINIMIZER BRACKET: DX 0.000135489 1.96952e-05 DU -34.6852 0.581907 DUDX -503395 -7150.93 66135.8 PRESSURE: 240 -7008.01 -290.324 -141.154 -290.324 -5991.8 1591.32 -141.154 1591.32 -5028.64 GPRESSURE: 240 -5898.3 -29.541 -275.471 -29.41 -5397.17 1160.4 -337.763 1192.71 -4556.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 1579.7815 2328.0144 371.1589 0.0000 -35290.6170 3245.7153 0.0000 0.0000 0.0000 -27765.9468 0.0000 -27765.9468 -27765.9468 0.0000 -6009.4833 -5283.9072 104270.9078 -6009.4833 -5283.9072 LINE MINIMIZER BRACKET: DX 1.96952e-06 1.77257e-05 DU -0.00673899 0.588646 DUDX -7150.93 156.633 66135.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.98768e+06 TO 1987.68 PRESSURE: 241 -7054.32 -206.42 -257.288 -206.42 -6087.39 1625.86 -257.288 1625.86 -5266.13 GPRESSURE: 241 -5886.9 71.8995 -299.698 8.7848 -5570.11 1173.93 -347.749 1252.29 -4794.29 ENERGY: 241 1522.5813 2244.7021 369.9037 0.0000 -35329.2755 3184.6238 0.0000 0.0000 0.0000 -28007.4646 0.0000 -28007.4646 -28007.4646 0.0000 -6135.9442 -5417.0965 104270.9078 -6135.9442 -5417.0965 PRESSURE: 242 -7150.34 -141.336 -354.763 -141.336 -6226.5 1629.6 -354.763 1629.6 -5542.42 GPRESSURE: 242 -5892.31 149.663 -328.576 31.9351 -5734.86 1163.59 -335.568 1285.59 -4948.06 ENERGY: 242 1521.4898 2196.9749 369.4496 0.0000 -35368.7604 3145.4308 0.0000 0.0000 0.0000 -28135.4153 0.0000 -28135.4153 -28135.4153 0.0000 -6306.4199 -5525.0771 104270.9078 -6306.4199 -5525.0771 PRESSURE: 243 -7540.9 -61.1023 -483.561 -61.1023 -6544.38 1599.74 -483.561 1599.74 -6140.83 GPRESSURE: 243 -5954.97 262.894 -365.599 -57.2993 -5950.63 1094.75 -309.247 1351.75 -5005.51 ENERGY: 243 1696.1506 2214.3799 370.5488 0.0000 -35450.2207 3147.0484 0.0000 0.0000 0.0000 -28022.0930 0.0000 -28022.0930 -28022.0930 0.0000 -6742.0372 -5637.0388 104270.9078 -6742.0372 -5637.0388 LINE MINIMIZER BRACKET: DX 0.000148627 0.000297254 DU -127.951 113.322 DUDX -1.25197e+06 -462038 1.26367e+06 PRESSURE: 244 -7228.72 -111.886 -396.713 -111.886 -6313.75 1623.39 -396.713 1623.39 -5702.45 GPRESSURE: 244 -5903.96 186.146 -341.422 31.3268 -5813.67 1150.08 -327.328 1300.21 -4997.72 ENERGY: 244 1545.2313 2186.6873 369.4979 0.0000 -35390.7471 3134.5699 0.0000 0.0000 0.0000 -28154.7606 0.0000 -28154.7606 -28154.7606 0.0000 -6414.9704 -5571.7844 104270.9078 -6414.9704 -5571.7844 LINE MINIMIZER BRACKET: DX 8.14346e-05 0.000215819 DU -19.3454 132.668 DUDX -462038 -10869.1 1.26367e+06 PRESSURE: 245 -7252.93 -104.858 -406.652 -104.858 -6337.53 1621.23 -406.652 1621.23 -5745.5 GPRESSURE: 245 -5907.96 195.177 -344.394 28.8857 -5832.64 1145.75 -325.293 1304.23 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1193.97 -321.96 1352.22 -5099.99 ENERGY: 247 1460.6348 2125.1487 369.9195 0.0000 -35426.1486 3093.5209 0.0000 0.0000 0.0000 -28376.9247 0.0000 -28376.9247 -28376.9247 0.0000 -6466.6677 -5650.4004 104270.9078 -6466.6677 -5650.4004 PRESSURE: 248 -7044.04 35.6891 -498.259 35.6891 -6541.61 1545.12 -498.259 1545.12 -6132.99 GPRESSURE: 248 -5919.72 287.095 -324.135 138.962 -6102.49 1243.21 -307.528 1414.82 -5125.51 ENERGY: 248 1437.7391 2098.3967 371.0227 0.0000 -35461.7819 3069.6023 0.0000 0.0000 0.0000 -28485.0211 0.0000 -28485.0211 -28485.0211 0.0000 -6572.8804 -5715.9056 104270.9078 -6572.8804 -5715.9056 PRESSURE: 249 -7198.25 167.643 -628.692 167.643 -6957.31 1502 -628.692 1502 -6535.01 GPRESSURE: 249 -6070.07 405.866 -368.595 280.328 -6332.15 1427.39 -181.029 1636.01 -4740.55 ENERGY: 249 1595.2935 2154.5802 373.3765 0.0000 -35535.2149 3096.0764 0.0000 0.0000 0.0000 -28315.8884 0.0000 -28315.8884 -28315.8884 0.0000 -6896.8580 -5714.2555 104270.9078 -6896.8580 -5714.2555 LINE MINIMIZER BRACKET: DX 0.000148637 0.000297275 DU -108.096 169.133 DUDX -1.11826e+06 -326475 1.5658e+06 PRESSURE: 250 -7047.25 60.5519 -515.762 60.5519 -6607.66 1532.46 -515.762 1532.46 -6217.2 GPRESSURE: 250 -5936.74 306.64 -323.039 161.46 -6154.5 1264.62 -298.138 1442.25 -5110.64 Info: Benchmark time: 2 CPUs 0.330183 s/step 1.91078 days/ns 13.9616 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 1445.5970 2097.6023 371.4673 0.0000 -35474.9639 3065.8237 0.0000 0.0000 0.0000 -28494.4736 0.0000 -28494.4736 -28494.4736 0.0000 -6624.0368 -5733.9612 104270.9078 -6624.0368 -5733.9612 LINE MINIMIZER BRACKET: DX 5.4194e-05 0.000243081 DU -9.45257 178.585 DUDX -326475 -20566 1.5658e+06 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 PRESSURE: 251 -7052.48 71.6227 -524.061 71.6227 -6639.18 1527.14 -524.061 1527.14 -6254.73 GPRESSURE: 251 -5945.83 315.811 -323.163 171.893 -6177.03 1275.18 -292.765 1455.63 -5098.63 ENERGY: 251 1452.0305 2098.8316 371.6651 0.0000 -35480.9074 3065.1186 0.0000 0.0000 0.0000 -28493.2614 0.0000 -28493.2614 -28493.2614 0.0000 -6648.7957 -5740.4954 104270.9078 -6648.7957 -5740.4954 LINE MINIMIZER BRACKET: DX 5.4194e-05 2.43081e-05 DU -9.45257 1.21219 DUDX -326475 -20566 120580 PRESSURE: 252 -7047.87 62.1718 -516.954 62.1718 -6612.19 1531.67 -516.954 1531.67 -6222.7 GPRESSURE: 252 -5938.01 307.964 -323.03 162.97 -6157.83 1266.12 -297.405 1444.16 -5109.12 ENERGY: 252 1446.4229 2097.7203 371.4963 0.0000 -35475.8310 3065.6808 0.0000 0.0000 0.0000 -28494.5107 0.0000 -28494.5107 -28494.5107 0.0000 -6627.5883 -5734.9851 104270.9078 -6627.5883 -5734.9851 LINE MINIMIZER BRACKET: DX 3.54887e-06 2.07592e-05 DU -0.0370279 1.24921 DUDX -20566 -122.292 120580 LINE MINIMIZER REDUCING GRADIENT FROM 1.67753e+06 TO 1677.53 PRESSURE: 253 -6914.42 111.144 -546.77 111.144 -6666.22 1497.33 -546.77 1497.33 -6291.45 GPRESSURE: 253 -6016.58 327.309 -313.884 228.407 -6231.23 1363.95 -271.796 1506.03 -5110.14 ENERGY: 253 1366.1696 2047.1364 372.3803 0.0000 -35508.1425 3038.3482 0.0000 0.0000 0.0000 -28684.1080 0.0000 -28684.1080 -28684.1080 0.0000 -6624.0315 -5785.9833 104270.9078 -6624.0315 -5785.9833 PRESSURE: 254 -6868.58 161.12 -588.152 161.12 -6722.91 1470.42 -588.152 1470.42 -6344.83 GPRESSURE: 254 -6124.4 349.621 -325.178 280.276 -6249.82 1483.45 -207.021 1601.2 -4965.51 ENERGY: 254 1354.4130 2029.3461 373.1546 0.0000 -35540.8667 3037.5965 0.0000 0.0000 0.0000 -28746.3566 0.0000 -28746.3566 -28746.3566 0.0000 -6645.4395 -5779.9105 104270.9078 -6645.4395 -5779.9105 PRESSURE: 255 -6997.54 308.508 -751.239 308.508 -6864.5 1488.48 -751.239 1488.48 -5916.34 GPRESSURE: 255 -6442.18 384.303 -549.265 436.207 -6104.75 1910.62 343.105 2307.77 -3040.69 ENERGY: 255 1546.4267 2096.7803 375.0313 0.0000 -35607.2085 3179.6903 0.0000 0.0000 0.0000 -28409.2799 0.0000 -28409.2799 -28409.2799 0.0000 -6592.7921 -5195.8750 104270.9078 -6592.7921 -5195.8750 LINE MINIMIZER BRACKET: DX 0.00014923 0.000298461 DU -62.2486 337.077 DUDX -855389 37307.8 2.43257e+06 PRESSURE: 256 -6869.46 155.94 -583.126 155.94 -6716.9 1472.41 -583.126 1472.41 -6341.95 GPRESSURE: 256 -6112.23 347.365 -322.335 274.996 -6250.46 1469.64 -216.195 1588.87 -4990.33 ENERGY: 256 1352.4513 2029.5924 373.0755 0.0000 -35537.5769 3036.2507 0.0000 0.0000 0.0000 -28746.2071 0.0000 -28746.2071 -28746.2071 0.0000 -6642.7694 -5784.3394 104270.9078 -6642.7694 -5784.3394 LINE MINIMIZER BRACKET: DX 1.4923e-05 0.000298461 DU -0.149529 337.077 DUDX -56739.6 37307.8 2.43257e+06 PRESSURE: 257 -6868.84 159.073 -586.142 159.073 -6720.53 1471.19 -586.142 1471.19 -6343.81 GPRESSURE: 257 -6119.57 348.736 -323.996 278.186 -6250.14 1477.95 -210.729 1596.24 -4975.66 ENERGY: 257 1353.5556 2029.4021 373.1233 0.0000 -35539.5711 3037.0234 0.0000 0.0000 0.0000 -28746.4667 0.0000 -28746.4667 -28746.4667 0.0000 -6644.3932 -5781.7925 104270.9078 -6644.3932 -5781.7925 LINE MINIMIZER BRACKET: DX 9.04123e-06 5.8818e-06 DU -0.259646 0.110117 DUDX -56739.6 80.8452 37307.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.49355e+06 TO 1493.55 PRESSURE: 258 -6803.14 203.981 -588.08 203.981 -6715.23 1427.74 -588.08 1427.74 -6277.54 GPRESSURE: 258 -6248.2 351.05 -317.099 292.873 -6252.58 1524.44 -178.745 1630.75 -4966.03 ENERGY: 258 1288.6898 1977.1571 373.5962 0.0000 -35570.5443 3019.2076 0.0000 0.0000 0.0000 -28911.8937 0.0000 -28911.8937 -28911.8937 0.0000 -6598.6355 -5822.2683 104270.9078 -6598.6355 -5822.2683 PRESSURE: 259 -6821.06 261.456 -581.967 261.456 -6757.16 1358.31 -581.967 1358.31 -6252.37 GPRESSURE: 259 -6387.87 365.585 -290.886 300.755 -6261.28 1539.53 -121.569 1676.72 -4895.05 ENERGY: 259 1294.8423 1957.1958 374.2402 0.0000 -35601.8741 3013.8717 0.0000 0.0000 0.0000 -28961.7240 0.0000 -28961.7240 -28961.7240 0.0000 -6610.1987 -5848.0679 104270.9078 -6610.1987 -5848.0679 PRESSURE: 260 -7087.97 395.505 -514.517 395.505 -7028.79 1103.31 -514.517 1103.31 -6468.59 GPRESSURE: 260 -6672.82 448.853 -101.805 299.345 -6354.87 1415.09 6.65691 1685.7 -4867.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 1525.4419 2014.1763 376.1424 0.0000 -35665.8050 3020.2721 0.0000 0.0000 0.0000 -28729.7723 0.0000 -28729.7723 -28729.7723 0.0000 -6861.7857 -5965.1590 104270.9078 -6861.7857 -5965.1590 LINE MINIMIZER BRACKET: DX 0.000149928 0.000299855 DU -49.8304 231.952 DUDX -715304 46894.1 1.48151e+06 PRESSURE: 261 -6815.56 255.181 -583.253 255.181 -6750.39 1366.74 -583.253 1366.74 -6252.47 GPRESSURE: 261 -6373.63 363.321 -295.159 300.166 -6259.59 1539.93 -128.297 1672 -4903.98 ENERGY: 261 1291.0012 1957.7286 374.1671 0.0000 -35598.7245 3013.9623 0.0000 0.0000 0.0000 -28961.8653 0.0000 -28961.8653 -28961.8653 0.0000 -6606.1382 -5845.7327 104270.9078 -6606.1382 -5845.7327 LINE MINIMIZER BRACKET: DX 0.000134935 1.49928e-05 DU -49.9716 0.141255 DUDX -715304 -28230.5 46894.1 PRESSURE: 262 -6817.53 257.52 -582.792 257.52 -6752.86 1363.62 -582.792 1363.62 -6252.34 GPRESSURE: 262 -6378.97 364.145 -293.611 300.392 -6260.2 1539.83 -125.797 1673.77 -4900.64 ENERGY: 262 1292.3567 1957.4908 374.1943 0.0000 -35599.9047 3013.9187 0.0000 0.0000 0.0000 -28961.9442 0.0000 -28961.9442 -28961.9442 0.0000 -6607.5792 -5846.6044 104270.9078 -6607.5792 -5846.6044 LINE MINIMIZER BRACKET: DX 5.62059e-06 9.37218e-06 DU -0.0789314 0.220187 DUDX -28230.5 -31.6639 46894.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.45786e+06 TO 1457.86 PRESSURE: 263 -6836.98 308.779 -532.744 308.779 -6843.48 1269.62 -532.744 1269.62 -6332.57 GPRESSURE: 263 -6487.2 381.693 -213.397 284.422 -6374.98 1417.64 -198.733 1529.65 -5344.78 ENERGY: 263 1270.6513 1909.4651 374.6879 0.0000 -35633.1453 2964.7562 0.0000 0.0000 0.0000 -29113.5848 0.0000 -29113.5848 -29113.5848 0.0000 -6671.0111 -6068.9866 104270.9078 -6671.0111 -6068.9866 PRESSURE: 264 -6914.98 352.476 -513.24 352.476 -6973.06 1191.79 -513.24 1191.79 -6448.61 GPRESSURE: 264 -6612.48 378.768 -184.471 275.663 -6485.48 1338.52 -247.793 1421.17 -5698.66 ENERGY: 264 1321.0254 1891.1343 375.4474 0.0000 -35667.0545 2931.9618 0.0000 0.0000 0.0000 -29147.4856 0.0000 -29147.4856 -29147.4856 0.0000 -6778.8847 -6265.5388 104270.9078 -6778.8847 -6265.5388 PRESSURE: 265 -7238.1 413.475 -506.999 413.475 -7370.29 1048.96 -506.999 1048.96 -6794.82 GPRESSURE: 265 -6870.95 327.166 -180.879 259.974 -6709.77 1255.65 -265.811 1278.25 -6182.91 ENERGY: 265 1637.9073 1942.9467 377.7991 0.0000 -35736.7135 2912.8787 0.0000 0.0000 0.0000 -28865.1817 0.0000 -28865.1817 -28865.1817 0.0000 -7134.4038 -6587.8748 104270.9078 -7134.4038 -6587.8748 LINE MINIMIZER BRACKET: DX 0.00014426 0.000288519 DU -33.9008 282.304 DUDX -642996 171728 1.78702e+06 PRESSURE: 266 -6893.5 343.735 -515.531 343.735 -6942.04 1207.18 -515.531 1207.18 -6421.46 GPRESSURE: 266 -6585.05 380.683 -187.7 276.994 -6462.16 1352.21 -239.681 1441.09 -5631.76 ENERGY: 266 1304.3792 1892.5339 375.2648 0.0000 -35659.8445 2937.5561 0.0000 0.0000 0.0000 -29150.1104 0.0000 -29150.1104 -29150.1104 0.0000 -6752.3335 -6226.3213 104270.9078 -6752.3335 -6226.3213 LINE MINIMIZER BRACKET: DX 0.000113805 3.04547e-05 DU -36.5256 2.62482 DUDX -642996 413.42 171728 LINE MINIMIZER REDUCING GRADIENT FROM 1.23368e+06 TO 1233.68 PRESSURE: 267 -6892.19 380.477 -514.135 380.477 -7041.48 1212.34 -514.135 1212.34 -6392.12 GPRESSURE: 267 -6631.62 372.313 -206.344 296.552 -6590.79 1297.88 -288.473 1355.08 -5890.32 ENERGY: 267 1288.2019 1835.9074 375.9335 0.0000 -35694.1839 2904.9750 0.0000 0.0000 0.0000 -29289.1661 0.0000 -29289.1661 -29289.1661 0.0000 -6775.2645 -6370.9088 104270.9078 -6775.2645 -6370.9088 PRESSURE: 268 -6936.24 412.533 -519.93 412.533 -7170.15 1221.51 -519.93 1221.51 -6391.43 GPRESSURE: 268 -6679.22 353.812 -239.678 314.511 -6714.17 1258.65 -317.589 1292.74 -6073.97 ENERGY: 268 1324.5036 1802.0973 376.8607 0.0000 -35729.1124 2886.1325 0.0000 0.0000 0.0000 -29339.5183 0.0000 -29339.5183 -29339.5183 0.0000 -6832.6075 -6489.1197 104270.9078 -6832.6075 -6489.1197 PRESSURE: 269 -7138.85 434.087 -513.466 434.087 -7511.53 1224.76 -513.466 1224.76 -6519.63 GPRESSURE: 269 -6742.8 259.088 -316.714 315.327 -6930.87 1205.77 -325.391 1187.15 -6325.62 ENERGY: 269 1548.4258 1805.9730 379.3251 0.0000 -35800.6283 2886.8526 0.0000 0.0000 0.0000 -29180.0518 0.0000 -29180.0518 -29180.0518 0.0000 -7056.6694 -6666.4291 104270.9078 -7056.6694 -6666.4291 LINE MINIMIZER BRACKET: DX 0.000149666 0.000299332 DU -50.3522 159.466 DUDX -629226 -45964.3 1.12001e+06 PRESSURE: 270 -6950.27 417.936 -521.041 417.936 -7199.5 1223.3 -521.041 1223.3 -6395.98 GPRESSURE: 270 -6688.28 348.589 -247.118 317.433 -6738.17 1252.13 -321.473 1281.91 -6104.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 1337.9317 1798.1345 377.0750 0.0000 -35736.1634 2883.8565 0.0000 0.0000 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2868.4458 0.0000 0.0000 0.0000 -29477.5952 0.0000 -29477.5952 -29477.5952 0.0000 -6834.8729 -6547.0607 104270.9078 -6834.8729 -6547.0607 PRESSURE: 273 -6922.59 481.82 -486.055 481.82 -7374.75 1276 -486.055 1276 -6335.75 GPRESSURE: 273 -6613.57 347.256 -306.051 408.003 -6906.05 1182.98 -323.394 1175.54 -6249.03 ENERGY: 273 1320.6967 1709.2162 378.7512 0.0000 -35804.7354 2860.8111 0.0000 0.0000 0.0000 -29535.2601 0.0000 -29535.2601 -29535.2601 0.0000 -6877.6975 -6589.5513 104270.9078 -6877.6975 -6589.5513 PRESSURE: 274 -7092.16 519.04 -384.832 519.04 -7719.85 1263.12 -384.832 1263.12 -6486.23 GPRESSURE: 274 -6521.4 277.687 -379.551 461.328 -7057.21 1116.57 -282.6 1040.8 -6362.88 ENERGY: 274 1506.9979 1714.0600 380.7135 0.0000 -35879.1165 2874.8979 0.0000 0.0000 0.0000 -29402.4472 0.0000 -29402.4472 -29402.4472 0.0000 -7099.4143 -6647.1642 104270.9078 -7099.4143 -6647.1642 LINE MINIMIZER BRACKET: DX 0.000140349 0.000280699 DU -57.665 132.813 DUDX -697893 -121801 1.08271e+06 PRESSURE: 275 -6931.58 487.468 -479.413 487.468 -7403.21 1278.2 -479.413 1278.2 -6341.88 GPRESSURE: 275 -6606.08 344.054 -313.109 416.02 -6923.76 1175.66 -321.637 1163.59 -6262.26 ENERGY: 275 1330.5895 1705.3163 378.9460 0.0000 -35812.2777 2860.3827 0.0000 0.0000 0.0000 -29537.0432 0.0000 -29537.0432 -29537.0432 0.0000 -6892.2248 -6597.3647 104270.9078 -6892.2248 -6597.3647 LINE MINIMIZER BRACKET: DX 2.8733e-05 0.000251966 DU -1.7831 134.596 DUDX -121801 -2184.08 1.08271e+06 PRESSURE: 276 -6941.11 492.138 -472.985 492.138 -7429.49 1279.54 -472.985 1279.54 -6349.07 GPRESSURE: 276 -6599.31 340.651 -319.377 422.685 -6939.03 1169.3 -319.716 1152.9 -6273.49 ENERGY: 276 1340.9565 1702.7257 379.1179 0.0000 -35818.9065 2860.3342 0.0000 0.0000 0.0000 -29535.7722 0.0000 -29535.7722 -29535.7722 0.0000 -6906.5603 -6603.9433 104270.9078 -6906.5603 -6603.9433 LINE MINIMIZER BRACKET: DX 2.8733e-05 2.51966e-05 DU -1.7831 1.27099 DUDX -121801 -2184.08 103277 PRESSURE: 277 -6932.46 487.945 -478.793 487.945 -7405.78 1278.36 -478.793 1278.36 -6342.52 GPRESSURE: 277 -6605.41 343.738 -313.729 416.7 -6925.29 1175.02 -321.457 1162.53 -6263.39 ENERGY: 277 1331.5549 1705.0224 378.9631 0.0000 -35812.9393 2860.3640 0.0000 0.0000 0.0000 -29537.0349 0.0000 -29537.0349 -29537.0349 0.0000 -6893.5880 -6598.0311 104270.9078 -6893.5880 -6598.0311 LINE MINIMIZER BRACKET: DX 2.8733e-05 2.51966e-06 DU -1.7831 0.00837338 DUDX -121801 -2184.08 8337.53 PRESSURE: 278 -6931.76 487.563 -479.291 487.563 -7403.72 1278.23 -479.291 1278.23 -6342.01 GPRESSURE: 278 -6605.94 343.992 -313.232 416.155 -6924.07 1175.53 -321.602 1163.38 -6262.48 ENERGY: 278 1330.7797 1705.2574 378.9494 0.0000 -35812.4088 2860.3788 0.0000 0.0000 0.0000 -29537.0436 0.0000 -29537.0436 -29537.0436 0.0000 -6892.4937 -6597.4968 104270.9078 -6892.4937 -6597.4968 LINE MINIMIZER BRACKET: DX 4.99622e-07 2.02004e-06 DU -0.000346017 0.0087194 DUDX -2184.08 -98.1855 8337.53 LINE MINIMIZER REDUCING GRADIENT FROM 1.21851e+06 TO 1218.51 PRESSURE: 279 -6877.05 538.3 -411.321 538.3 -7447.69 1266.8 -411.321 1266.8 -6361.77 GPRESSURE: 279 -6532.97 384.677 -297.792 493.604 -6956.12 1136.18 -282.101 1103.2 -6301.91 ENERGY: 279 1291.4927 1661.7075 379.5704 0.0000 -35846.7255 2848.5807 0.0000 0.0000 0.0000 -29665.3742 0.0000 -29665.3742 -29665.3742 0.0000 -6895.5044 -6597.0009 104270.9078 -6895.5044 -6597.0009 PRESSURE: 280 -6879.97 591.978 -331.366 591.978 -7543.08 1238.98 -331.366 1238.98 -6440.85 GPRESSURE: 280 -6466.64 424.417 -280.416 571.931 -6994.44 1096.05 -238.617 1043.23 -6341.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 1304.5353 1640.6043 380.2291 0.0000 -35881.3373 2842.6121 0.0000 0.0000 0.0000 -29713.3565 0.0000 -29713.3565 -29713.3565 0.0000 -6954.6361 -6601.0097 104270.9078 -6954.6361 -6601.0097 PRESSURE: 281 -7066.76 714.231 -136.83 714.231 -7893.5 1137.3 -136.83 1137.3 -6771.07 GPRESSURE: 281 -6351.2 504.101 -240.166 732.549 -7091.59 1019.3 -144.121 924.933 -6427.51 ENERGY: 281 1493.0462 1665.5948 381.6384 0.0000 -35951.4834 2847.7209 0.0000 0.0000 0.0000 -29563.4832 0.0000 -29563.4832 -29563.4832 0.0000 -7243.7769 -6623.4314 104270.9078 -7243.7769 -6623.4314 LINE MINIMIZER BRACKET: DX 0.000137958 0.000275915 DU -47.9824 149.873 DUDX -640436 -53755.4 1.14641e+06 PRESSURE: 282 -6887.68 603.209 -313.953 603.209 -7568.46 1231.51 -313.953 1231.51 -6463.66 GPRESSURE: 282 -6454.13 432.31 -276.722 587.734 -7002.91 1088.06 -229.543 1031.27 -6350.13 ENERGY: 282 1313.5470 1639.0757 380.3663 0.0000 -35888.2945 2842.0996 0.0000 0.0000 0.0000 -29713.2060 0.0000 -29713.2060 -29713.2060 0.0000 -6973.2680 -6602.3890 104270.9078 -6973.2680 -6602.3890 LINE MINIMIZER BRACKET: DX 0.000137958 2.75915e-05 DU -47.9824 0.150597 DUDX -640436 -53755.4 64612.5 PRESSURE: 283 -6883.17 597.057 -323.52 597.057 -7554.33 1235.66 -323.52 1235.66 -6450.92 GPRESSURE: 283 -6460.93 428.004 -278.748 579.101 -6998.24 1092.42 -234.512 1037.8 -6345.65 ENERGY: 283 1308.3589 1639.7992 380.2912 0.0000 -35884.4921 2842.3515 0.0000 0.0000 0.0000 -29713.6914 0.0000 -29713.6914 -29713.6914 0.0000 -6962.8035 -6601.6042 104270.9078 -6962.8035 -6601.6042 LINE MINIMIZER BRACKET: DX 1.25241e-05 1.50674e-05 DU -0.334802 0.485398 DUDX -53755.4 -69.84 64612.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.10369e+06 TO 1103.69 PRESSURE: 284 -6815.82 654.145 -223.107 654.145 -7546.72 1175.5 -223.107 1175.5 -6537.65 GPRESSURE: 284 -6407.71 506.369 -198.947 665.571 -6981.42 1057.91 -161.675 989.496 -6383.14 ENERGY: 284 1268.3595 1606.2738 380.8185 0.0000 -35914.3193 2829.5431 0.0000 0.0000 0.0000 -29829.3244 0.0000 -29829.3244 -29829.3244 0.0000 -6966.7282 -6590.7545 104270.9078 -6966.7282 -6590.7545 PRESSURE: 285 -6800.61 702.599 -118.381 702.599 -7583.92 1101.98 -118.381 1101.98 -6674.54 GPRESSURE: 285 -6354.64 576.295 -117.75 744.864 -6966.67 1023.76 -87.1353 941.712 -6420.91 ENERGY: 285 1280.4071 1590.8419 381.3689 0.0000 -35944.4924 2823.0255 0.0000 0.0000 0.0000 -29868.8490 0.0000 -29868.8490 -29868.8490 0.0000 -7019.6871 -6580.7389 104270.9078 -7019.6871 -6580.7389 PRESSURE: 286 -6930.61 779.183 101.933 779.183 -7792.69 918.077 101.933 918.077 -7093.2 GPRESSURE: 286 -6242.18 691.361 47.8818 881.088 -6944.25 961.115 65.4631 849.016 -6496.82 ENERGY: 286 1463.1802 1614.2044 382.4176 0.0000 -36005.9308 2829.3155 0.0000 0.0000 0.0000 -29716.8131 0.0000 -29716.8131 -29716.8131 0.0000 -7272.1680 -6561.0835 104270.9078 -7272.1680 -6561.0835 LINE MINIMIZER BRACKET: DX 0.000139131 0.000278261 DU -39.5247 152.036 DUDX -558133 -9314.53 1.10765e+06 PRESSURE: 287 -6803.97 711.393 -96.9518 711.393 -7596.75 1085.74 -96.9518 1085.74 -6707.78 GPRESSURE: 287 -6343.94 589.289 -101.365 759.86 -6964 1017.08 -72.0513 932.231 -6428.48 ENERGY: 287 1289.1096 1589.9310 381.4791 0.0000 -35950.5680 2822.4767 0.0000 0.0000 0.0000 -29867.5715 0.0000 -29867.5715 -29867.5715 0.0000 -7036.1662 -6578.8070 104270.9078 -7036.1662 -6578.8070 LINE MINIMIZER BRACKET: DX 0.000139131 2.78261e-05 DU -39.5247 1.2775 DUDX -558133 -9314.53 101037 PRESSURE: 288 -6800.84 703.489 -116.237 703.489 -7585.12 1100.38 -116.237 1100.38 -6677.78 GPRESSURE: 288 -6353.56 577.607 -116.106 746.375 -6966.4 1023.09 -85.6222 940.76 -6421.67 ENERGY: 288 1281.1826 1590.7181 381.3799 0.0000 -35945.0995 2822.9593 0.0000 0.0000 0.0000 -29868.8596 0.0000 -29868.8596 -29868.8596 0.0000 -7021.2473 -6580.5455 104270.9078 -7021.2473 -6580.5455 LINE MINIMIZER BRACKET: DX 2.78261e-06 2.50435e-05 DU -0.0105926 1.2881 DUDX -9314.53 1710.3 101037 PRESSURE: 289 -6800.8 703.351 -116.57 703.351 -7584.93 1100.63 -116.57 1100.63 -6677.28 GPRESSURE: 289 -6353.73 577.404 -116.362 746.141 -6966.44 1023.19 -85.8573 940.908 -6421.55 ENERGY: 289 1281.0610 1590.7368 381.3782 0.0000 -35945.0054 2822.9694 0.0000 0.0000 0.0000 -29868.8600 0.0000 -29868.8600 -29868.8600 0.0000 -7021.0041 -6580.5753 104270.9078 -7021.0041 -6580.5753 LINE MINIMIZER BRACKET: DX 2.3513e-06 4.31312e-07 DU -0.0109619 0.000369262 DUDX -9314.53 1.28217 1710.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.00983e+06 TO 1009.83 PRESSURE: 290 -6720 716.352 -23.6711 716.352 -7513.53 1015.78 -23.6711 1015.78 -6750.18 GPRESSURE: 290 -6323.54 624.577 -15.5453 783.925 -6914.63 998.758 -0.459672 896.47 -6452.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 1243.7704 1555.4112 381.8975 0.0000 -35971.6861 2814.8870 0.0000 0.0000 0.0000 -29975.7199 0.0000 -29975.7199 -29975.7199 0.0000 -6994.5723 -6563.4086 104270.9078 -6994.5723 -6563.4086 PRESSURE: 291 -6690.51 715.55 68.8112 715.55 -7483.07 920.077 68.8112 920.077 -6859.97 GPRESSURE: 291 -6290.35 659.95 81.7106 810.874 -6865.52 973.855 85.0246 848.985 -6480.05 ENERGY: 291 1253.1085 1534.8594 382.3727 0.0000 -35998.7335 2812.7919 0.0000 0.0000 0.0000 -30015.6010 0.0000 -30015.6010 -30015.6010 0.0000 -7011.1856 -6545.3066 104270.9078 -7011.1856 -6545.3066 PRESSURE: 292 -6788.69 679.613 248.873 679.613 -7542.24 699.389 248.873 699.389 -7189.13 GPRESSURE: 292 -6209.47 698.604 265.727 832.911 -6777.95 923.44 253.991 748.446 -6528.82 ENERGY: 292 1411.2774 1539.5019 383.1414 0.0000 -36053.9356 2826.6127 0.0000 0.0000 0.0000 -29893.4022 0.0000 -29893.4022 -29893.4022 0.0000 -7173.3547 -6505.4160 104270.9078 -7173.3547 -6505.4160 LINE MINIMIZER BRACKET: DX 0.00013902 0.000278041 DU -39.8812 122.199 DUDX -527694 -45800.7 928332 PRESSURE: 293 -6690.91 713.912 87.171 713.912 -7481.87 899.699 87.171 899.699 -6886.33 GPRESSURE: 293 -6283.3 665.714 100.738 815.002 -6856.12 968.829 102.067 839.192 -6485.36 ENERGY: 293 1260.5587 1532.5531 382.4610 0.0000 -36004.1884 2813.0821 0.0000 0.0000 0.0000 -30015.5336 0.0000 -30015.5336 -30015.5336 0.0000 -7019.7019 -6541.5917 104270.9078 -7019.7019 -6541.5917 LINE MINIMIZER BRACKET: DX 0.00013902 2.78041e-05 DU -39.8812 0.067459 DUDX -527694 -45800.7 50795.5 PRESSURE: 294 -6690.43 714.832 77.5378 714.832 -7482.3 910.451 77.5378 910.451 -6872.31 GPRESSURE: 294 -6287.01 662.741 90.7638 812.888 -6861.04 971.471 93.122 844.346 -6482.59 ENERGY: 294 1256.4143 1533.6886 382.4149 0.0000 -36001.3215 2812.9002 0.0000 0.0000 0.0000 -30015.9034 0.0000 -30015.9034 -30015.9034 0.0000 -7015.0118 -6543.5453 104270.9078 -7015.0118 -6543.5453 LINE MINIMIZER BRACKET: DX 1.32026e-05 1.46014e-05 DU -0.302387 0.369846 DUDX -45800.7 53.5965 50795.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.00764e+06 TO 1007.64 PRESSURE: 295 -6640.71 690.943 139.81 690.943 -7400.51 830.192 139.81 830.192 -6882.68 GPRESSURE: 295 -6286.94 661.048 158.31 798.952 -6832.02 949.514 161.644 796.664 -6499.2 ENERGY: 295 1222.2121 1493.5824 382.8500 0.0000 -36028.4760 2809.3250 0.0000 0.0000 0.0000 -30120.5066 0.0000 -30120.5066 -30120.5066 0.0000 -6974.6323 -6539.3877 104270.9078 -6974.6323 -6539.3877 PRESSURE: 296 -6647.63 660.152 202.308 660.152 -7362.16 741.852 202.308 741.852 -6928.28 GPRESSURE: 296 -6288.55 654.272 221.349 780.34 -6811.33 926.48 229.637 747.204 -6516.91 ENERGY: 296 1228.1974 1469.0644 383.2518 0.0000 -36055.9488 2810.2261 0.0000 0.0000 0.0000 -30165.2090 0.0000 -30165.2090 -30165.2090 0.0000 -6979.3553 -6538.9338 104270.9078 -6979.3553 -6538.9338 PRESSURE: 297 -6838.24 584.969 324.428 584.969 -7408.53 540.427 324.428 540.427 -7126.94 GPRESSURE: 297 -6296.83 626.195 334.685 728.837 -6792.41 876.289 364.627 643.034 -6558.23 ENERGY: 297 1359.6246 1469.4111 384.0663 0.0000 -36111.8878 2825.2539 0.0000 0.0000 0.0000 -30073.5320 0.0000 -30073.5320 -30073.5320 0.0000 -7124.5739 -6549.1534 104270.9078 -7124.5739 -6549.1534 LINE MINIMIZER BRACKET: DX 0.000133519 0.000267038 DU -44.7025 91.677 DUDX -559227 -110062 800116 PRESSURE: 298 -6658.11 651.838 217.41 651.838 -7359.2 719.164 217.41 719.164 -6944.71 GPRESSURE: 298 -6289.24 651.886 235.982 775.116 -6807.51 920.691 246.072 734.919 -6521.48 ENERGY: 298 1235.6692 1465.5403 383.3472 0.0000 -36062.6698 2811.1088 0.0000 0.0000 0.0000 -30167.0042 0.0000 -30167.0042 -30167.0042 0.0000 -6987.3414 -6539.4124 104270.9078 -6987.3414 -6539.4124 LINE MINIMIZER BRACKET: DX 3.24135e-05 0.000234625 DU -1.79521 93.4722 DUDX -110062 -607.452 800116 LINE MINIMIZER REDUCING GRADIENT FROM 1.03248e+06 TO 1032.48 PRESSURE: 299 -6679.27 629.702 249.842 629.702 -7324.94 667.396 249.842 667.396 -6909.75 GPRESSURE: 299 -6323.46 623.663 247.208 742.698 -6839.78 896.101 283.51 690.218 -6540.66 ENERGY: 299 1202.7384 1427.6499 383.6938 0.0000 -36092.6546 2808.9670 0.0000 0.0000 0.0000 -30269.6055 0.0000 -30269.6055 -30269.6055 0.0000 -6971.3181 -6567.9650 104270.9078 -6971.3181 -6567.9650 PRESSURE: 300 -6757.42 605.794 284.18 605.794 -7332.1 608.168 284.18 608.168 -6918.79 GPRESSURE: 300 -6360.95 593.72 256.43 709.131 -6875.71 871.665 323.154 644.922 -6569.4 Info: Benchmark time: 2 CPUs 0.334322 s/step 1.93473 days/ns 14.0688 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 1207.8904 1407.0296 384.0756 0.0000 -36122.9348 2810.8308 0.0000 0.0000 0.0000 -30313.1085 0.0000 -30313.1085 -30313.1085 0.0000 -7002.7709 -6602.0215 104270.9078 -7002.7709 -6602.0215 PRESSURE: 301 -7085.64 558.351 354.398 558.351 -7462.66 463.761 354.398 463.761 -7073.64 GPRESSURE: 301 -6443.51 527.606 271.21 635.564 -6952.42 821.115 410.104 549.704 -6658.09 ENERGY: 301 1335.0699 1419.0708 384.9808 0.0000 -36184.4365 2827.1135 0.0000 0.0000 0.0000 -30218.2015 0.0000 -30218.2015 -30218.2015 0.0000 -7207.3129 -6684.6716 104270.9078 -7207.3129 -6684.6716 LINE MINIMIZER BRACKET: DX 0.000127749 0.000255499 DU -43.503 94.907 DUDX -573027 -106689 857810 PRESSURE: 302 -6782.71 600.363 291.989 600.363 -7339.17 593.848 291.989 593.848 -6926.93 GPRESSURE: 302 -6369.74 586.777 258.263 701.42 -6884.1 866.188 332.329 634.664 -6577.22 ENERGY: 302 1214.2819 1404.8335 384.1673 0.0000 -36129.7347 2811.8008 0.0000 0.0000 0.0000 -30314.6513 0.0000 -30314.6513 -30314.6513 0.0000 -7016.2696 -6610.3546 104270.9078 -7016.2696 -6610.3546 LINE MINIMIZER BRACKET: DX 2.85047e-05 0.000226994 DU -1.54284 96.4499 DUDX -106689 -1388.79 857810 PRESSURE: 303 -6804.9 596.032 298.226 596.032 -7346.19 582.141 298.226 582.141 -6935.03 GPRESSURE: 303 -6376.84 581.174 259.673 695.204 -6890.87 861.809 339.722 626.444 -6583.8 ENERGY: 303 1220.7518 1403.7179 384.2420 0.0000 -36135.1613 2812.7204 0.0000 0.0000 0.0000 -30313.7292 0.0000 -30313.7292 -30313.7292 0.0000 -7028.7048 -6617.1706 104270.9078 -7028.7048 -6617.1706 LINE MINIMIZER BRACKET: DX 2.85047e-05 2.26994e-05 DU -1.54284 0.922102 DUDX -106689 -1388.79 82834.1 PRESSURE: 304 -6784.84 599.93 292.611 599.93 -7339.81 592.687 292.611 592.687 -6927.67 GPRESSURE: 304 -6370.45 586.22 258.405 700.802 -6884.77 865.747 333.064 633.841 -6577.85 ENERGY: 304 1214.8737 1404.6967 384.1747 0.0000 -36130.2760 2811.8868 0.0000 0.0000 0.0000 -30314.6441 0.0000 -30314.6441 -30314.6441 0.0000 -7017.4416 -6611.0246 104270.9078 -7017.4416 -6611.0246 LINE MINIMIZER BRACKET: DX 2.85047e-05 2.26994e-06 DU -1.54284 0.00717174 DUDX -106689 -1388.79 7018.47 PRESSURE: 305 -6783.03 600.296 292.084 600.296 -7339.27 593.672 292.084 593.672 -6927.05 GPRESSURE: 305 -6369.85 586.692 258.285 701.326 -6884.21 866.122 332.441 634.54 -6577.31 ENERGY: 305 1214.3714 1404.8123 384.1684 0.0000 -36129.8176 2811.8138 0.0000 0.0000 0.0000 -30314.6517 0.0000 -30314.6517 -30314.6517 0.0000 -7016.4487 -6610.4579 104270.9078 -7016.4487 -6610.4579 LINE MINIMIZER BRACKET: DX 3.4656e-07 1.92338e-06 DU -0.00039256 0.0075643 DUDX -1388.79 -105.449 7018.47 LINE MINIMIZER REDUCING GRADIENT FROM 974675 TO 974.675 PRESSURE: 306 -6846.96 596.436 302.675 596.436 -7355.34 573.969 302.675 573.969 -6900 GPRESSURE: 306 -6416.17 556.556 228.285 677.253 -6950.21 836.109 344.412 595.712 -6620.31 ENERGY: 306 1185.5467 1371.5286 384.3257 0.0000 -36161.9053 2810.9818 0.0000 0.0000 0.0000 -30409.5226 0.0000 -30409.5226 -30409.5226 0.0000 -7034.1015 -6662.2271 104270.9078 -7034.1015 -6662.2271 PRESSURE: 307 -6959.94 592.548 313.864 592.548 -7407.06 544.391 313.864 544.391 -6920.99 GPRESSURE: 307 -6463.77 526.612 198.835 653.103 -7010.95 805.462 359.564 554.407 -6674.04 ENERGY: 307 1195.3512 1354.7586 384.5039 0.0000 -36194.2436 2814.5115 0.0000 0.0000 0.0000 -30445.1184 0.0000 -30445.1184 -30445.1184 0.0000 -7095.9985 -6716.2542 104270.9078 -7095.9985 -6716.2542 PRESSURE: 308 -7330.28 591.143 336.292 591.143 -7610.4 452.509 336.292 452.509 -7111.29 GPRESSURE: 308 -6559.57 468.349 144.353 602.817 -7110.22 740.977 399.472 460.604 -6814.66 ENERGY: 308 1332.9247 1371.8325 384.9752 0.0000 -36259.7210 2835.5193 0.0000 0.0000 0.0000 -30334.4693 0.0000 -30334.4693 -30334.4693 0.0000 -7350.6575 -6828.1481 104270.9078 -7350.6575 -6828.1481 LINE MINIMIZER BRACKET: DX 0.000127499 0.000254998 DU -35.5957 110.649 DUDX -512613 -44486 919488 PRESSURE: 309 -6988.37 591.894 316.134 591.894 -7421.54 537.214 316.134 537.214 -6931.06 GPRESSURE: 309 -6473.38 520.654 193.07 648.218 -7022.34 799.22 362.986 545.761 -6686.12 ENERGY: 309 1201.9793 1353.4176 384.5430 0.0000 -36200.7421 2815.7546 0.0000 0.0000 0.0000 -30445.0477 0.0000 -30445.0477 -30445.0477 0.0000 -7113.6541 -6727.2807 104270.9078 -7113.6541 -6727.2807 LINE MINIMIZER BRACKET: DX 0.000127499 2.54998e-05 DU -35.5957 0.0706762 DUDX -512613 -44486 50081.1 PRESSURE: 310 -6973.08 592.235 314.932 592.235 -7413.7 541.075 314.932 541.075 -6925.47 GPRESSURE: 310 -6468.29 523.809 196.115 650.809 -7016.34 802.537 361.159 550.362 -6679.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 1198.2761 1354.0434 384.5221 0.0000 -36197.3000 2815.0739 0.0000 0.0000 0.0000 -30445.3845 0.0000 -30445.3845 -30445.3845 0.0000 -7104.0850 -6721.4309 104270.9078 -7104.0850 -6721.4309 LINE MINIMIZER BRACKET: DX 1.20021e-05 1.34977e-05 DU -0.266104 0.336781 DUDX -44486 -18.5671 50081.1 LINE MINIMIZER REDUCING GRADIENT FROM 882040 TO 882.04 PRESSURE: 311 -7026.05 600.003 313.509 600.003 -7448.05 531.074 313.509 531.074 -6931.34 GPRESSURE: 311 -6510.16 513.288 159.698 648.945 -7072.24 759.885 360.233 510.131 -6735.45 ENERGY: 311 1175.9443 1321.8201 384.3306 0.0000 -36229.5481 2815.8237 0.0000 0.0000 0.0000 -30531.6294 0.0000 -30531.6294 -30531.6294 0.0000 -7135.1483 -6772.6170 104270.9078 -7135.1483 -6772.6170 PRESSURE: 312 -7124.02 611.52 311.808 611.52 -7516.35 509.425 311.808 509.425 -6976.99 GPRESSURE: 312 -6555.46 506.796 125.114 649.195 -7123.24 715.254 361.932 464.902 -6795.19 ENERGY: 312 1189.4064 1305.3377 384.1725 0.0000 -36261.9632 2820.7503 0.0000 0.0000 0.0000 -30562.2963 0.0000 -30562.2963 -30562.2963 0.0000 -7205.7879 -6824.6298 104270.9078 -7205.7879 -6824.6298 PRESSURE: 313 -7453.36 653.266 307.83 653.266 -7747.98 428.657 307.83 428.657 -7189.03 GPRESSURE: 313 -6655.09 509.544 62.9918 656.272 -7204.36 619.677 372.951 354.702 -6926.34 ENERGY: 313 1323.1431 1320.7089 384.0027 0.0000 -36327.3520 2844.0154 0.0000 0.0000 0.0000 -30455.4820 0.0000 -30455.4820 -30455.4820 0.0000 -7463.4551 -6928.5985 104270.9078 -7463.4551 -6928.5985 LINE MINIMIZER BRACKET: DX 0.000129238 0.000258475 DU -30.6669 106.814 DUDX -452531 -21749.5 851880 PRESSURE: 314 -7149.01 614.428 311.445 614.428 -7533.95 503.652 311.445 503.652 -6990.95 GPRESSURE: 314 -6564.93 506.048 118.454 649.501 -7132.75 706.088 362.586 455.165 -6807.63 ENERGY: 314 1196.3713 1303.9597 384.1460 0.0000 -36268.4699 2822.2508 0.0000 0.0000 0.0000 -30561.7422 0.0000 -30561.7422 -30561.7422 0.0000 -7224.6362 -6835.1033 104270.9078 -7224.6362 -6835.1033 LINE MINIMIZER BRACKET: DX 0.000129238 2.58475e-05 DU -30.6669 0.554075 DUDX -452531 -21749.5 64732.5 PRESSURE: 315 -7130.14 612.233 311.718 612.233 -7520.67 508.019 311.718 508.019 -6980.35 GPRESSURE: 315 -6557.83 506.591 123.429 649.266 -7125.67 712.956 362.089 462.475 -6798.3 ENERGY: 315 1191.0262 1304.9301 384.1657 0.0000 -36263.6013 2821.1117 0.0000 0.0000 0.0000 -30562.3676 0.0000 -30562.3676 -30562.3676 0.0000 -7210.3885 -6827.2674 104270.9078 -7210.3885 -6827.2674 LINE MINIMIZER BRACKET: DX 6.50874e-06 1.93388e-05 DU -0.0713769 0.625452 DUDX -21749.5 14.8644 64732.5 LINE MINIMIZER REDUCING GRADIENT FROM 817287 TO 817.287 PRESSURE: 316 -7154.14 620.678 312.231 620.678 -7549.66 487.077 312.231 487.077 -7007.16 GPRESSURE: 316 -6602.29 522.385 109.564 666.338 -7159.88 658.61 362.662 419.047 -6844.44 ENERGY: 316 1171.5634 1274.9059 383.6968 0.0000 -36294.5821 2821.9622 0.0000 0.0000 0.0000 -30642.4537 0.0000 -30642.4537 -30642.4537 0.0000 -7236.9861 -6868.8662 104270.9078 -7236.9861 -6868.8662 PRESSURE: 317 -7220.39 635.985 313.054 635.985 -7614.56 455.914 313.054 455.914 -7066.64 GPRESSURE: 317 -6652.07 543.671 97.7766 685.55 -7196.31 602.784 366.401 370.939 -6890.93 ENERGY: 317 1183.9752 1260.4403 383.2540 0.0000 -36325.6605 2826.4632 0.0000 0.0000 0.0000 -30671.5279 0.0000 -30671.5279 -30671.5279 0.0000 -7300.5304 -6913.1047 104270.9078 -7300.5304 -6913.1047 PRESSURE: 318 -7479.59 693.632 315.152 693.632 -7847.23 360.047 315.152 360.047 -7282.71 GPRESSURE: 318 -6768.04 606.503 80.0739 731.381 -7270.06 484.702 384.045 254.883 -6983.53 ENERGY: 318 1304.6202 1278.8994 382.5005 0.0000 -36388.1384 2847.1788 0.0000 0.0000 0.0000 -30574.9394 0.0000 -30574.9394 -30574.9394 0.0000 -7536.5077 -7007.2081 104270.9078 -7536.5077 -7007.2081 LINE MINIMIZER BRACKET: DX 0.000129138 0.000258275 DU -29.0741 96.5885 DUDX -422975 -26885.2 778827 PRESSURE: 319 -7238.72 640.015 313.254 640.015 -7631.77 448.393 313.254 448.393 -7082.46 GPRESSURE: 319 -6662.69 548.669 95.6658 689.679 -7203.78 591.397 367.548 360.637 -6900.27 ENERGY: 319 1190.2790 1259.4325 383.1695 0.0000 -36331.8902 2827.8133 0.0000 0.0000 0.0000 -30671.1960 0.0000 -30671.1960 -30671.1960 0.0000 -7317.6495 -6922.2423 104270.9078 -7317.6495 -6922.2423 LINE MINIMIZER BRACKET: DX 0.000129138 2.58275e-05 DU -29.0741 0.331898 DUDX -422975 -26885.2 52723.9 PRESSURE: 320 -7226.41 637.31 313.124 637.31 -7620.23 453.418 313.124 453.418 -7071.84 GPRESSURE: 320 -6655.64 545.333 97.0582 686.936 -7198.84 598.939 366.777 367.48 -6894.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 1185.9651 1260.0287 383.2253 0.0000 -36327.7681 2826.9028 0.0000 0.0000 0.0000 -30671.6463 0.0000 -30671.6463 -30671.6463 0.0000 -7306.1615 -6916.1894 104270.9078 -7306.1615 -6916.1894 LINE MINIMIZER BRACKET: DX 8.73745e-06 1.70901e-05 DU -0.118408 0.450306 DUDX -26885.2 28.6114 52723.9 LINE MINIMIZER REDUCING GRADIENT FROM 775823 TO 775.823 PRESSURE: 321 -7223.39 630.296 326.358 630.296 -7631.1 421.69 326.358 421.69 -7106.06 GPRESSURE: 321 -6708.48 567.407 114.622 698.444 -7219.3 546.07 379.005 334.671 -6924.84 ENERGY: 321 1166.3145 1235.0651 382.5851 0.0000 -36356.6476 2825.6509 0.0000 0.0000 0.0000 -30747.0319 0.0000 -30747.0319 -30747.0319 0.0000 -7320.1837 -6950.8724 104270.9078 -7320.1837 -6950.8724 PRESSURE: 322 -7256.73 628.534 340.828 628.534 -7677.74 382.936 340.828 382.936 -7176.31 GPRESSURE: 322 -6765.49 591.702 133.192 709.351 -7246.68 493.14 394.623 300.29 -6959.39 ENERGY: 322 1176.4546 1225.1307 381.9685 0.0000 -36385.5936 2827.3508 0.0000 0.0000 0.0000 -30774.6889 0.0000 -30774.6889 -30774.6889 0.0000 -7370.2604 -6990.5223 104270.9078 -7370.2604 -6990.5223 PRESSURE: 323 -7434.27 643.601 370.876 643.601 -7877.61 283.528 370.876 283.528 -7424.42 GPRESSURE: 323 -6894.68 648.021 171.474 730.16 -7320.38 385.763 435.265 223.551 -7039.23 ENERGY: 323 1287.3631 1251.0638 380.9174 0.0000 -36443.7251 2839.7029 0.0000 0.0000 0.0000 -30684.6780 0.0000 -30684.6780 -30684.6780 0.0000 -7578.7673 -7084.7658 104270.9078 -7578.7673 -7084.7658 LINE MINIMIZER BRACKET: DX 0.000127755 0.000255511 DU -27.657 90.011 DUDX -403833 -28508.3 736879 PRESSURE: 324 -7267.82 628.867 343.807 628.867 -7691.37 374.315 343.807 374.315 -7194.67 GPRESSURE: 324 -6777.48 596.841 136.979 711.473 -7252.97 482.506 398.129 293.148 -6966.75 ENERGY: 324 1182.0794 1224.9654 381.8504 0.0000 -36391.3932 2828.0447 0.0000 0.0000 0.0000 -30774.4532 0.0000 -30774.4532 -30774.4532 0.0000 -7384.6191 -6999.0647 104270.9078 -7384.6191 -6999.0647 LINE MINIMIZER BRACKET: DX 0.000127755 2.55511e-05 DU -27.657 0.235726 DUDX -403833 -28508.3 47067.9 PRESSURE: 325 -7260.76 628.631 341.953 628.631 -7682.73 379.715 341.953 379.715 -7183.09 GPRESSURE: 325 -6770.01 593.631 134.622 710.154 -7249.03 489.127 395.935 297.605 -6962.16 ENERGY: 325 1178.4380 1224.9966 381.9237 0.0000 -36387.7862 2827.5990 0.0000 0.0000 0.0000 -30774.8289 0.0000 -30774.8289 -30774.8289 0.0000 -7375.5243 -6993.7352 104270.9078 -7375.5243 -6993.7352 LINE MINIMIZER BRACKET: DX 9.652e-06 1.58991e-05 DU -0.140008 0.375735 DUDX -28508.3 19.0959 47067.9 LINE MINIMIZER REDUCING GRADIENT FROM 745733 TO 745.733 PRESSURE: 326 -7238.36 590.144 366.91 590.144 -7665.09 351.172 366.91 351.172 -7222.78 GPRESSURE: 326 -6825.57 588.461 169.709 687.809 -7258 453.417 414.683 292.93 -6986.24 ENERGY: 326 1159.4664 1204.8874 381.2247 0.0000 -36414.6146 2822.7567 0.0000 0.0000 0.0000 -30846.2793 0.0000 -30846.2793 -30846.2793 0.0000 -7375.4119 -7023.2692 104270.9078 -7375.4119 -7023.2692 PRESSURE: 327 -7245.91 553.773 393.291 553.773 -7678.52 316.888 393.291 316.888 -7304.81 GPRESSURE: 327 -6882.9 582.325 204.384 663.412 -7271.56 418.865 435.003 288.236 -7019.4 ENERGY: 327 1168.8774 1198.8962 380.5530 0.0000 -36441.5427 2820.5256 0.0000 0.0000 0.0000 -30872.6905 0.0000 -30872.6905 -30872.6905 0.0000 -7409.7426 -7057.9551 104270.9078 -7409.7426 -7057.9551 PRESSURE: 328 -7352.66 489.122 447.541 489.122 -7798.82 232.275 447.541 232.275 -7596.47 GPRESSURE: 328 -7005.52 567.998 271.739 609.564 -7311.99 353.41 479.192 277.999 -7114.05 ENERGY: 328 1273.2570 1230.2049 379.3600 0.0000 -36495.6896 2823.5893 0.0000 0.0000 0.0000 -30789.2784 0.0000 -30789.2784 -30789.2784 0.0000 -7582.6493 -7143.8545 104270.9078 -7582.6493 -7143.8545 LINE MINIMIZER BRACKET: DX 0.00012591 0.000251819 DU -26.4112 83.4121 DUDX -388900 -30242.7 694536 PRESSURE: 329 -7251.06 546.796 398.671 546.796 -7684.94 309.348 398.671 309.348 -7326.3 GPRESSURE: 329 -6894.65 581.007 211.249 658.316 -7274.82 412.08 439.226 287.258 -7027.14 ENERGY: 329 1174.1708 1199.4151 380.4236 0.0000 -36446.9403 2820.3847 0.0000 0.0000 0.0000 -30872.5461 0.0000 -30872.5461 -30872.5461 0.0000 -7420.7638 -7065.5369 104270.9078 -7420.7638 -7065.5369 LINE MINIMIZER BRACKET: DX 0.00012591 2.51819e-05 DU -26.4112 0.144433 DUDX -388900 -30242.7 41756.2 PRESSURE: 330 -7247.93 550.829 395.556 550.829 -7681.06 313.743 395.556 313.743 -7313.63 GPRESSURE: 330 -6887.83 581.775 207.279 661.279 -7272.91 416.005 436.779 287.824 -7022.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 1170.9635 1199.0441 380.4984 0.0000 -36443.8110 2820.4541 0.0000 0.0000 0.0000 -30872.8509 0.0000 -30872.8509 -30872.8509 0.0000 -7414.2063 -7061.1156 104270.9078 -7414.2063 -7061.1156 LINE MINIMIZER BRACKET: DX 1.05837e-05 1.45982e-05 DU -0.160399 0.304833 DUDX -30242.7 6.02371 41756.2 LINE MINIMIZER REDUCING GRADIENT FROM 720816 TO 720.816 PRESSURE: 331 -7219.75 485.508 419.469 485.508 -7632.2 297.873 419.469 297.873 -7346.62 GPRESSURE: 331 -6934.65 536.079 236.743 599.875 -7262 402.815 446.404 309.879 -7041.7 ENERGY: 331 1153.7453 1181.3743 379.7952 0.0000 -36469.5063 2813.5952 0.0000 0.0000 0.0000 -30940.9963 0.0000 -30940.9963 -30940.9963 0.0000 -7399.5211 -7079.4503 104270.9078 -7399.5211 -7079.4503 PRESSURE: 332 -7218.29 422.655 445.097 422.655 -7610.31 274.822 445.097 274.822 -7419.72 GPRESSURE: 332 -6981.52 490.621 265.495 538.682 -7251.8 390.057 456.847 330.316 -7069.3 ENERGY: 332 1162.9026 1176.8593 379.1077 0.0000 -36495.3455 2809.6090 0.0000 0.0000 0.0000 -30966.8669 0.0000 -30966.8669 -30966.8669 0.0000 -7416.1060 -7100.8726 104270.9078 -7416.1060 -7100.8726 PRESSURE: 333 -7296.65 304.855 499.956 304.855 -7648.77 209.415 499.956 209.415 -7687.39 GPRESSURE: 333 -7076.55 399.951 320.269 416.722 -7235.11 365.784 479.937 367.088 -7151.11 ENERGY: 333 1259.4680 1208.0097 377.8162 0.0000 -36547.4454 2809.7486 0.0000 0.0000 0.0000 -30892.4029 0.0000 -30892.4029 -30892.4029 0.0000 -7544.2695 -7154.2539 104270.9078 -7544.2695 -7154.2539 LINE MINIMIZER BRACKET: DX 0.000123967 0.000247935 DU -25.8707 74.464 DUDX -378942 -38660.2 638912 PRESSURE: 334 -7221.22 410.391 450.395 410.391 -7609.2 269.404 450.395 269.404 -7439.18 GPRESSURE: 334 -6990.92 481.548 271.147 526.464 -7249.88 387.562 459.028 334.233 -7075.86 ENERGY: 334 1167.8776 1177.5522 378.9729 0.0000 -36500.5294 2809.1438 0.0000 0.0000 0.0000 -30966.9829 0.0000 -30966.9829 -30966.9829 0.0000 -7423.1985 -7105.5534 104270.9078 -7423.1985 -7105.5534 LINE MINIMIZER BRACKET: DX 2.47935e-05 0.000223141 DU -0.11592 74.5799 DUDX -38660.2 29246.3 638912 PRESSURE: 335 -7219.82 415.667 448.106 415.667 -7609.55 271.775 448.106 271.775 -7430.59 GPRESSURE: 335 -6986.86 485.46 268.716 531.732 -7250.71 388.638 458.085 332.554 -7072.98 ENERGY: 335 1165.6049 1177.1879 379.0309 0.0000 -36498.2938 2809.3310 0.0000 0.0000 0.0000 -30967.1391 0.0000 -30967.1391 -30967.1391 0.0000 -7419.9849 -7103.5175 104270.9078 -7419.9849 -7103.5175 LINE MINIMIZER BRACKET: DX 1.41054e-05 1.06881e-05 DU -0.272164 0.156244 DUDX -38660.2 -21.718 29246.3 LINE MINIMIZER REDUCING GRADIENT FROM 693445 TO 693.445 PRESSURE: 336 -7205.39 350.699 456.579 350.699 -7550.9 269.968 456.579 269.968 -7427.42 GPRESSURE: 336 -7018.86 415.905 275.592 453.183 -7226.17 387.98 450.296 362.681 -7073.2 ENERGY: 336 1149.2981 1160.3253 378.3648 0.0000 -36524.0091 2803.7661 0.0000 0.0000 0.0000 -31032.2548 0.0000 -31032.2548 -31032.2548 0.0000 -7394.5706 -7106.0765 104270.9078 -7394.5706 -7106.0765 PRESSURE: 337 -7219 290.464 467.19 290.464 -7519.99 260.793 467.19 260.793 -7455.81 GPRESSURE: 337 -7051.9 349.104 281.788 378.296 -7204.12 387.198 444.066 391.038 -7076.81 ENERGY: 337 1156.9396 1155.9728 377.7299 0.0000 -36549.8941 2801.1773 0.0000 0.0000 0.0000 -31058.0745 0.0000 -31058.0745 -31058.0745 0.0000 -7398.2659 -7110.9405 104270.9078 -7398.2659 -7110.9405 PRESSURE: 338 -7330.01 183.69 493.912 183.69 -7542.53 222.646 493.912 222.646 -7608.2 GPRESSURE: 338 -7120.09 221.997 291.124 238.301 -7169.72 385.435 436.185 443.976 -7094.9 ENERGY: 338 1242.2505 1185.3361 376.5982 0.0000 -36602.1472 2804.5124 0.0000 0.0000 0.0000 -30993.4500 0.0000 -30993.4500 -30993.4500 0.0000 -7493.5787 -7128.2382 104270.9078 -7493.5787 -7128.2382 LINE MINIMIZER BRACKET: DX 0.000122483 0.000244965 DU -25.8197 64.6244 DUDX -370525 -51515.9 577672 PRESSURE: 339 -7225.07 278.969 469.546 278.969 -7517.16 258.123 469.546 258.123 -7465.29 GPRESSURE: 339 -7058.6 336.03 282.921 363.726 -7200.05 387.03 443.001 396.532 -7077.95 ENERGY: 339 1161.2998 1156.6158 377.6078 0.0000 -36555.0889 2801.0054 0.0000 0.0000 0.0000 -31058.5602 0.0000 -31058.5602 -31058.5602 0.0000 -7402.5067 -7112.2010 104270.9078 -7402.5067 -7112.2010 LINE MINIMIZER BRACKET: DX 2.44965e-05 0.000220469 DU -0.48571 65.1102 DUDX -51515.9 11881.1 577672 PRESSURE: 340 -7223.84 281.109 469.101 281.109 -7517.6 258.637 469.101 258.637 -7463.41 GPRESSURE: 340 -7057.33 338.473 282.713 366.446 -7200.8 387.055 443.197 395.5 -7077.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 1160.4116 1156.4567 377.6305 0.0000 -36554.1138 2801.0290 0.0000 0.0000 0.0000 -31058.5860 0.0000 -31058.5860 -31058.5860 0.0000 -7401.6165 -7111.9509 104270.9078 -7401.6165 -7111.9509 LINE MINIMIZER BRACKET: DX 1.99072e-05 4.58936e-06 DU -0.511576 0.0258658 DUDX -51515.9 13.3312 11881.1 LINE MINIMIZER REDUCING GRADIENT FROM 656060 TO 656.06 PRESSURE: 341 -7240.98 244.447 454.62 244.447 -7481.94 272.011 454.62 272.011 -7410.89 GPRESSURE: 341 -7082.57 275.254 265.813 301.362 -7187.22 385.629 421.494 416.945 -7053.71 ENERGY: 341 1143.3347 1141.6953 377.1035 0.0000 -36580.4930 2798.1192 0.0000 0.0000 0.0000 -31120.2405 0.0000 -31120.2405 -31120.2405 0.0000 -7377.9340 -7107.8340 104270.9078 -7377.9340 -7107.8340 PRESSURE: 342 -7289.81 213.892 442.019 213.892 -7474.43 280.82 442.019 280.82 -7385.32 GPRESSURE: 342 -7112.74 216.647 249.157 241.334 -7178.86 385.131 401.792 438.791 -7030.67 ENERGY: 342 1148.0830 1139.2434 376.6255 0.0000 -36607.0329 2797.6957 0.0000 0.0000 0.0000 -31145.3853 0.0000 -31145.3853 -31145.3853 0.0000 -7383.1843 -7107.4237 104270.9078 -7383.1843 -7107.4237 PRESSURE: 343 -7482.06 170.309 421.473 170.309 -7544.04 286.058 421.473 286.058 -7416.1 GPRESSURE: 343 -7187.45 112.376 216.478 135 -7178.42 386.947 368.523 484.491 -6988.39 ENERGY: 343 1221.6564 1171.3877 375.8396 0.0000 -36660.5481 2804.0199 0.0000 0.0000 0.0000 -31087.6445 0.0000 -31087.6445 -31087.6445 0.0000 -7480.7340 -7118.0866 104270.9078 -7480.7340 -7118.0866 LINE MINIMIZER BRACKET: DX 0.000122027 0.000244055 DU -25.1448 57.7408 DUDX -354931 -57517.7 529123 PRESSURE: 344 -7303.37 208.508 439.699 208.508 -7476.29 282.062 439.699 282.062 -7383.46 GPRESSURE: 344 -7119.36 205.471 245.847 229.915 -7177.82 385.14 398.09 443.224 -7026.2 ENERGY: 344 1151.6173 1140.2341 376.5364 0.0000 -36612.3574 2797.9017 0.0000 0.0000 0.0000 -31146.0679 0.0000 -31146.0679 -31146.0679 0.0000 -7387.7075 -7107.7915 104270.9078 -7387.7075 -7107.7915 LINE MINIMIZER BRACKET: DX 2.44055e-05 0.000219649 DU -0.682638 58.4234 DUDX -57517.7 1584.27 529123 PRESSURE: 345 -7301.95 209.035 439.931 209.035 -7476.05 281.941 439.931 281.941 -7383.6 GPRESSURE: 345 -7118.69 206.58 246.181 231.047 -7177.91 385.134 398.46 442.776 -7026.64 ENERGY: 345 1151.2254 1140.1128 376.5452 0.0000 -36611.8242 2797.8768 0.0000 0.0000 0.0000 -31146.0641 0.0000 -31146.0641 -31146.0641 0.0000 -7387.2008 -7107.7457 104270.9078 -7387.2008 -7107.7457 LINE MINIMIZER BRACKET: DX 2.44055e-06 0.000219649 DU -0.0037909 58.4234 DUDX -4320.82 1584.27 529123 PRESSURE: 346 -7303.01 208.642 439.757 208.642 -7476.23 282.032 439.757 282.032 -7383.49 GPRESSURE: 346 -7119.19 205.751 245.931 230.201 -7177.84 385.14 398.182 443.112 -7026.31 ENERGY: 346 1151.5175 1140.2030 376.5386 0.0000 -36612.2228 2797.8953 0.0000 0.0000 0.0000 -31146.0683 0.0000 -31146.0683 -31146.0683 0.0000 -7387.5782 -7107.7796 104270.9078 -7387.5782 -7107.7796 LINE MINIMIZER BRACKET: DX 1.82439e-06 6.1616e-07 DU -0.0041544 0.0003635 DUDX -4320.82 93.5559 1584.27 LINE MINIMIZER REDUCING GRADIENT FROM 599911 TO 599.911 PRESSURE: 347 -7353.73 208.103 404.773 208.103 -7470.75 310.647 404.773 310.647 -7309.77 GPRESSURE: 347 -7154.99 173.105 221.579 195.659 -7186.35 374.747 372.016 447.571 -6999.79 ENERGY: 347 1134.0801 1129.5460 376.1999 0.0000 -36638.9672 2796.2321 0.0000 0.0000 0.0000 -31202.9091 0.0000 -31202.9091 -31202.9091 0.0000 -7378.0837 -7113.7129 104270.9078 -7378.0837 -7113.7129 PRESSURE: 348 -7436.53 213.067 369.75 213.067 -7490.25 337.326 369.75 337.326 -7263.67 GPRESSURE: 348 -7197.36 144.663 197.453 164.99 -7199.18 365.455 346.316 453.745 -6975.18 ENERGY: 348 1137.7228 1130.2777 375.8998 0.0000 -36665.8764 2796.5411 0.0000 0.0000 0.0000 -31225.4351 0.0000 -31225.4351 -31225.4351 0.0000 -7396.8196 -7123.9082 104270.9078 -7396.8196 -7123.9082 PRESSURE: 349 -7697.84 238.333 298.588 238.333 -7604.38 385.281 298.588 385.281 -7255.94 GPRESSURE: 349 -7301.69 99.623 150.168 113.991 -7237.59 350.186 296.54 471.513 -6932.89 ENERGY: 349 1208.1908 1165.5501 375.4199 0.0000 -36720.2122 2802.9646 0.0000 0.0000 0.0000 -31168.0868 0.0000 -31168.0868 -31168.0868 0.0000 -7519.3871 -7157.3894 104270.9078 -7519.3871 -7157.3894 LINE MINIMIZER BRACKET: DX 0.000123461 0.000246922 DU -22.5259 57.3483 DUDX -321247 -43965.7 508239 PRESSURE: 350 -7456.95 214.689 362.712 214.689 -7497.18 342.444 362.712 342.444 -7257.82 GPRESSURE: 350 -7206.64 139.457 192.655 159.288 -7202.29 363.734 341.229 455.199 -6970.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 1140.9775 1131.7836 375.8446 0.0000 -36671.2824 2796.8362 0.0000 0.0000 0.0000 -31225.8404 0.0000 -31225.8404 -31225.8404 0.0000 -7403.9830 -7126.4857 104270.9078 -7403.9830 -7126.4857 LINE MINIMIZER BRACKET: DX 2.46922e-05 0.00022223 DU -0.40538 57.7537 DUDX -43965.7 11363.4 508239 PRESSURE: 351 -7452.67 214.34 364.154 214.34 -7495.68 341.407 364.154 341.407 -7258.93 GPRESSURE: 351 -7204.72 140.509 193.636 160.443 -7201.64 364.086 342.269 454.9 -6971.47 ENERGY: 351 1140.2433 1131.4389 375.8558 0.0000 -36670.1762 2796.7696 0.0000 0.0000 0.0000 -31225.8687 0.0000 -31225.8687 -31225.8687 0.0000 -7402.4257 -7125.9444 104270.9078 -7402.4257 -7125.9444 LINE MINIMIZER BRACKET: DX 1.96421e-05 5.05003e-06 DU -0.433598 0.0282186 DUDX -43965.7 50.3649 11363.4 LINE MINIMIZER REDUCING GRADIENT FROM 528790 TO 528.79 PRESSURE: 352 -7508.35 232.925 317.726 232.925 -7495.59 375.918 317.726 375.918 -7205.64 GPRESSURE: 352 -7251.95 137.66 176.797 152.665 -7217.92 343.758 316.734 443.223 -6970.55 ENERGY: 352 1125.7237 1122.4801 375.6576 0.0000 -36696.5947 2795.5793 0.0000 0.0000 0.0000 -31277.1540 0.0000 -31277.1540 -31277.1540 0.0000 -7403.1933 -7146.8035 104270.9078 -7403.1933 -7146.8035 PRESSURE: 353 -7589.74 254.665 269.378 254.665 -7517.45 408.425 269.378 408.425 -7179.05 GPRESSURE: 353 -7301.94 136.197 158.4 146.739 -7236.94 324.016 289.543 432.986 -6972.2 ENERGY: 353 1131.5117 1122.9721 375.4800 0.0000 -36723.1904 2796.2732 0.0000 0.0000 0.0000 -31296.9534 0.0000 -31296.9534 -31296.9534 0.0000 -7428.7459 -7170.3596 104270.9078 -7428.7459 -7170.3596 PRESSURE: 354 -7830.59 306.741 167.215 306.741 -7627.25 467.554 167.215 467.554 -7207.51 GPRESSURE: 354 -7412.68 138.264 118.759 139.959 -7282.83 286.515 231.782 416.226 -6985.16 ENERGY: 354 1204.5537 1152.1207 375.1923 0.0000 -36776.8973 2802.9957 0.0000 0.0000 0.0000 -31242.0349 0.0000 -31242.0349 -31242.0349 0.0000 -7555.1154 -7226.8883 104270.9078 -7555.1154 -7226.8883 LINE MINIMIZER BRACKET: DX 0.000126782 0.000253564 DU -19.7994 54.9186 DUDX -280273 -31984.2 465591 PRESSURE: 355 -7609.13 259.372 259.488 259.372 -7524.46 414.69 259.488 414.69 -7176.97 GPRESSURE: 355 -7312.33 136.089 154.578 145.764 -7241.07 320.145 283.945 431.099 -6972.88 ENERGY: 355 1135.1170 1124.2007 375.4471 0.0000 -36728.5300 2796.6299 0.0000 0.0000 0.0000 -31297.1353 0.0000 -31297.1353 -31297.1353 0.0000 -7436.8522 -7175.4273 104270.9078 -7436.8522 -7175.4273 LINE MINIMIZER BRACKET: DX 2.53564e-05 0.000228208 DU -0.181865 55.1004 DUDX -31984.2 17684 465591 PRESSURE: 356 -7602.11 257.682 263.018 257.682 -7521.87 412.471 263.018 412.471 -7177.59 GPRESSURE: 356 -7308.62 136.117 155.946 146.1 -7239.59 321.519 285.946 431.764 -6972.63 ENERGY: 356 1133.7408 1123.7206 375.4587 0.0000 -36726.6305 2796.4948 0.0000 0.0000 0.0000 -31297.2156 0.0000 -31297.2156 -31297.2156 0.0000 -7433.8569 -7173.6135 104270.9078 -7433.8569 -7173.6135 LINE MINIMIZER BRACKET: DX 1.63365e-05 9.0199e-06 DU -0.262204 0.0803384 DUDX -31984.2 14.7253 17684 LINE MINIMIZER REDUCING GRADIENT FROM 485215 TO 485.215 PRESSURE: 357 -7632.09 268.162 220.15 268.162 -7504.35 438.807 220.15 438.807 -7161.1 GPRESSURE: 357 -7359.44 145.854 154.179 148.819 -7245.44 301.28 264.697 413.85 -7006.14 ENERGY: 357 1123.7544 1112.5054 375.3292 0.0000 -36752.7036 2796.0788 0.0000 0.0000 0.0000 -31345.0359 0.0000 -31345.0359 -31345.0359 0.0000 -7432.5151 -7203.6724 104270.9078 -7432.5151 -7203.6724 PRESSURE: 358 -7683.29 279.207 175.554 279.207 -7508.64 462.071 175.554 462.071 -7167.17 GPRESSURE: 358 -7411.57 155.759 150.589 152.023 -7253.9 282.12 241.832 396.701 -7041.81 ENERGY: 358 1131.9511 1109.4759 375.2133 0.0000 -36778.9211 2797.3538 0.0000 0.0000 0.0000 -31364.9270 0.0000 -31364.9270 -31364.9270 0.0000 -7453.0330 -7235.7636 104270.9078 -7453.0330 -7235.7636 PRESSURE: 359 -7851.11 302.731 81.6424 302.731 -7582.63 499.863 81.6424 499.863 -7248.1 GPRESSURE: 359 -7522.5 177.542 139.262 160.168 -7278.35 247.029 192.55 364.328 -7121.51 ENERGY: 359 1203.4516 1128.1899 375.0150 0.0000 -36831.7994 2804.6814 0.0000 0.0000 0.0000 -31320.4615 0.0000 -31320.4615 -31320.4615 0.0000 -7560.6130 -7307.4525 104270.9078 -7560.6130 -7307.4525 LINE MINIMIZER BRACKET: DX 0.000127279 0.000254559 DU -19.8912 44.4656 DUDX -266091 -46339.2 396569 PRESSURE: 360 -7696.76 281.604 165.995 281.604 -7512.31 466.566 165.995 466.566 -7171.33 GPRESSURE: 360 -7422.74 157.909 149.638 152.78 -7256 278.235 236.865 393.188 -7049.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 1135.9874 1109.8843 375.1905 0.0000 -36784.4362 2797.8273 0.0000 0.0000 0.0000 -31365.5467 0.0000 -31365.5467 -31365.5467 0.0000 -7460.1319 -7242.7865 104270.9078 -7460.1319 -7242.7865 LINE MINIMIZER BRACKET: DX 2.6686e-05 0.000227873 DU -0.619666 45.0852 DUDX -46339.2 -148.101 396569 LINE MINIMIZER REDUCING GRADIENT FROM 483544 TO 483.544 PRESSURE: 361 -7704.41 266.201 138.994 266.201 -7474.57 477.606 138.994 477.606 -7182.63 GPRESSURE: 361 -7478.88 166.553 163.53 151.24 -7243.31 271.208 222.391 381.537 -7105.32 ENERGY: 361 1128.4100 1096.6373 375.0916 0.0000 -36810.6797 2798.2887 0.0000 0.0000 0.0000 -31412.2520 0.0000 -31412.2520 -31412.2520 0.0000 -7453.8689 -7275.8361 104270.9078 -7453.8689 -7275.8361 PRESSURE: 362 -7734.27 249.853 109.696 249.853 -7458.16 485.042 109.696 485.042 -7212.94 GPRESSURE: 362 -7537.51 175.477 175.075 149.818 -7232.48 265.437 206.11 370.233 -7162.31 ENERGY: 362 1136.8638 1091.6490 375.0149 0.0000 -36837.0432 2800.3270 0.0000 0.0000 0.0000 -31433.1884 0.0000 -31433.1884 -31433.1884 0.0000 -7468.4539 -7310.7678 104270.9078 -7468.4539 -7310.7678 PRESSURE: 363 -7862.06 214.234 44.1067 214.234 -7489.19 489.715 44.1067 489.715 -7330.76 GPRESSURE: 363 -7663.75 195.468 191.614 147.786 -7216.15 257.445 168.53 348.768 -7280.97 ENERGY: 363 1202.4206 1106.6158 374.9195 0.0000 -36890.1510 2809.0226 0.0000 0.0000 0.0000 -31397.1726 0.0000 -31397.1726 -31397.1726 0.0000 -7560.6692 -7386.9575 104270.9078 -7560.6692 -7386.9575 LINE MINIMIZER BRACKET: DX 0.000123149 0.000246297 DU -20.9364 36.0157 DUDX -274825 -65074.4 358478 PRESSURE: 364 -7747.99 244.622 100.205 244.622 -7457.42 486.627 100.205 486.627 -7226.11 GPRESSURE: 364 -7556.13 178.33 178.178 149.421 -7229.55 263.9 200.749 366.821 -7180.15 ENERGY: 364 1142.7162 1091.7840 374.9954 0.0000 -36845.1885 2801.2662 0.0000 0.0000 0.0000 -31434.4267 0.0000 -31434.4267 -31434.4267 0.0000 -7477.1748 -7321.9436 104270.9078 -7477.1748 -7321.9436 LINE MINIMIZER BRACKET: DX 3.79257e-05 0.000208371 DU -1.23834 37.2541 DUDX -65074.4 -234.018 358478 LINE MINIMIZER REDUCING GRADIENT FROM 490023 TO 490.023 PRESSURE: 365 -7762.27 204.504 89.8844 204.504 -7404.88 482.735 89.8844 482.735 -7248.19 GPRESSURE: 365 -7621.1 179.578 198.247 137.517 -7197.72 272.201 189.701 367.419 -7234.41 ENERGY: 365 1133.9007 1079.8556 374.9397 0.0000 -36871.6254 2802.7200 0.0000 0.0000 0.0000 -31480.2093 0.0000 -31480.2093 -31480.2093 0.0000 -7471.7814 -7351.0767 104270.9078 -7471.7814 -7351.0767 PRESSURE: 366 -7802.19 163.861 76.182 163.861 -7371.43 474.959 76.182 474.959 -7288.72 GPRESSURE: 366 -7690.82 181.8 215.733 125.984 -7166.47 280.638 176.411 367.413 -7290.03 ENERGY: 366 1140.2109 1076.4629 374.9284 0.0000 -36898.2036 2805.6717 0.0000 0.0000 0.0000 -31500.9296 0.0000 -31500.9296 -31500.9296 0.0000 -7487.4455 -7382.4385 104270.9078 -7487.4455 -7382.4385 PRESSURE: 367 -7959.78 81.2284 38.1746 81.2284 -7361.6 448.313 38.1746 448.313 -7425.07 GPRESSURE: 367 -7845.12 190.585 243.165 104.786 -7105.29 297.807 143.154 365.772 -7405.8 ENERGY: 367 1198.7826 1095.1961 375.0289 0.0000 -36951.7881 2816.0433 0.0000 0.0000 0.0000 -31466.7371 0.0000 -31466.7371 -31466.7371 0.0000 -7582.1507 -7452.0727 104270.9078 -7582.1507 -7452.0727 LINE MINIMIZER BRACKET: DX 0.000118965 0.00023793 DU -20.7203 34.1925 DUDX -279654 -68560.1 356939 PRESSURE: 368 -7820.6 150.649 71.0041 150.649 -7364.7 471.648 71.0041 471.648 -7305.76 GPRESSURE: 368 -7714.39 182.802 220.828 122.392 -7156.48 283.395 171.633 367.298 -7308.31 ENERGY: 368 1145.5024 1077.1885 374.9337 0.0000 -36906.8189 2806.9425 0.0000 0.0000 0.0000 -31502.2518 0.0000 -31502.2518 -31502.2518 0.0000 -7497.0185 -7393.0609 104270.9078 -7497.0185 -7393.0609 LINE MINIMIZER BRACKET: DX 3.84242e-05 0.000199506 DU -1.32216 35.5147 DUDX -68560.1 -178.348 356939 LINE MINIMIZER REDUCING GRADIENT FROM 475397 TO 475.397 PRESSURE: 369 -7864.58 107.307 71.1572 107.307 -7308.95 457.762 71.1572 457.762 -7328.02 GPRESSURE: 369 -7783.25 177.33 234.268 103.626 -7116.63 295.565 158.902 375.329 -7340.9 ENERGY: 369 1134.5021 1068.3572 374.9258 0.0000 -36932.9943 2809.2028 0.0000 0.0000 0.0000 -31546.0064 0.0000 -31546.0064 -31546.0064 0.0000 -7500.5162 -7413.5949 104270.9078 -7500.5162 -7413.5949 PRESSURE: 370 -7933.67 65.3573 68.7582 65.3573 -7271.34 439.995 68.7582 439.995 -7369.88 GPRESSURE: 370 -7857 173.125 245.918 85.5021 -7077.76 307.082 144.507 382.193 -7375.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 1138.6522 1067.5418 374.9667 0.0000 -36959.3109 2812.7936 0.0000 0.0000 0.0000 -31565.3566 0.0000 -31565.3566 -31565.3566 0.0000 -7524.9642 -7436.8047 104270.9078 -7524.9642 -7436.8047 PRESSURE: 371 -8147.94 -14.3701 55.5886 -14.3701 -7250.5 393.466 55.5886 393.466 -7513.06 GPRESSURE: 371 -8019.91 169.359 263.853 51.6648 -7002.81 328.225 110.662 392.664 -7452.26 ENERGY: 371 1192.9315 1089.7576 375.1776 0.0000 -37012.4307 2823.9543 0.0000 0.0000 0.0000 -31530.6097 0.0000 -31530.6097 -31530.6097 0.0000 -7637.1682 -7491.6586 104270.9078 -7637.1682 -7491.6586 LINE MINIMIZER BRACKET: DX 0.000117625 0.00023525 DU -19.3502 34.7468 DUDX -268286 -60713.4 356716 PRESSURE: 372 -7958.56 53.3936 67.5492 53.3936 -7263.79 434.121 67.5492 434.121 -7385.81 GPRESSURE: 372 -7879.45 172.163 248.972 80.3579 -7066.61 310.325 139.994 383.991 -7386.23 ENERGY: 372 1142.7279 1068.8058 374.9871 0.0000 -36967.0082 2814.0886 0.0000 0.0000 0.0000 -31566.3987 0.0000 -31566.3987 -31566.3987 0.0000 -7536.0545 -7444.0961 104270.9078 -7536.0545 -7444.0961 LINE MINIMIZER BRACKET: DX 3.42654e-05 0.000200985 DU -1.04211 35.789 DUDX -60713.4 -125.421 356716 LINE MINIMIZER REDUCING GRADIENT FROM 449748 TO 449.748 PRESSURE: 373 -8023.07 30.957 72.5197 30.957 -7225.2 417.646 72.5197 417.646 -7407.92 GPRESSURE: 373 -7935.59 163.737 247.56 62.5785 -7039.48 315.079 123.62 391.737 -7391.74 ENERGY: 373 1131.7942 1061.3967 374.9435 0.0000 -36992.7728 2816.8604 0.0000 0.0000 0.0000 -31607.7781 0.0000 -31607.7781 -31607.7781 0.0000 -7552.0658 -7455.6041 104270.9078 -7552.0658 -7455.6041 PRESSURE: 374 -8108.61 10.6155 77.1737 10.6155 -7206.57 398.12 77.1737 398.12 -7450.25 GPRESSURE: 374 -7994.79 155.847 245.31 45.115 -7015.2 320.213 106.614 399.429 -7399.8 ENERGY: 374 1135.7892 1061.0288 374.9267 0.0000 -37018.6936 2820.7839 0.0000 0.0000 0.0000 -31626.1650 0.0000 -31626.1650 -31626.1650 0.0000 -7588.4766 -7469.9296 104270.9078 -7588.4766 -7469.9296 PRESSURE: 375 -8342.77 -23.944 84.843 -23.944 -7228.98 350.333 84.843 350.333 -7596.4 GPRESSURE: 375 -8122.91 142.273 238.366 11.5364 -6974.93 331.527 70.6128 414.789 -7423.64 ENERGY: 375 1188.9976 1081.3544 374.9487 0.0000 -37071.0135 2832.0600 0.0000 0.0000 0.0000 -31593.6529 0.0000 -31593.6529 -31593.6529 0.0000 -7722.7178 -7507.1612 104270.9078 -7722.7178 -7507.1612 LINE MINIMIZER BRACKET: DX 0.000117513 0.000235025 DU -18.3869 32.5122 DUDX -254390 -58477.6 335667 PRESSURE: 376 -8138.07 4.97734 78.4635 4.97734 -7204.87 391.739 78.4635 391.739 -7466.76 GPRESSURE: 376 -8012.99 153.635 244.477 40.0083 -7008.52 321.8 101.428 401.704 -7402.69 ENERGY: 376 1139.8678 1062.2745 374.9259 0.0000 -37026.4250 2822.1702 0.0000 0.0000 0.0000 -31627.1865 0.0000 -31627.1865 -31627.1865 0.0000 -7603.2321 -7474.7321 104270.9078 -7603.2321 -7474.7321 LINE MINIMIZER BRACKET: DX 3.49158e-05 0.00020011 DU -1.02151 33.5337 DUDX -58477.6 -135.222 335667 LINE MINIMIZER REDUCING GRADIENT FROM 435848 TO 435.848 PRESSURE: 377 -8197.48 8.51188 83.0165 8.51188 -7197.43 379.59 83.0165 379.59 -7494.66 GPRESSURE: 377 -8043.83 145.926 227.814 28.7492 -7007.03 317.899 82.1346 406.55 -7391.19 ENERGY: 377 1130.7845 1054.2750 374.7357 0.0000 -37052.2965 2825.4871 0.0000 0.0000 0.0000 -31667.0142 0.0000 -31667.0142 -31667.0142 0.0000 -7629.8556 -7480.6824 104270.9078 -7629.8556 -7480.6824 PRESSURE: 378 -8275.4 13.1656 88.692 13.1656 -7210.94 365.381 88.692 365.381 -7542.84 GPRESSURE: 378 -8076.87 138.28 210.839 17.6444 -7008.99 315.49 62.6545 412.709 -7382.12 ENERGY: 378 1135.7635 1052.8347 374.5492 0.0000 -37078.3258 2829.8216 0.0000 0.0000 0.0000 -31685.3567 0.0000 -31685.3567 -31685.3567 0.0000 -7676.3932 -7489.3251 104270.9078 -7676.3932 -7489.3251 PRESSURE: 379 -8486.53 25.4912 102.873 25.4912 -7300.76 331.102 102.873 331.102 -7701.24 GPRESSURE: 379 -8150.15 123.641 176.24 -3.9059 -7023.17 315.231 23.0698 429.264 -7371.21 ENERGY: 379 1188.4080 1069.7189 374.1723 0.0000 -37130.8688 2841.4954 0.0000 0.0000 0.0000 -31657.0742 0.0000 -31657.0742 -31657.0742 0.0000 -7829.5110 -7514.8470 104270.9078 -7829.5110 -7514.8470 LINE MINIMIZER BRACKET: DX 0.000115943 0.000231885 DU -18.3425 28.2825 DUDX -251034 -65246.8 310024 PRESSURE: 380 -8306.91 15.05 90.9212 15.05 -7220.59 359.943 90.9212 359.943 -7564.46 GPRESSURE: 380 -8088.95 135.668 204.873 13.8343 -7010.5 314.989 55.8286 415.164 -7379.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 1140.8246 1053.8786 374.4843 0.0000 -37087.4380 2831.5688 0.0000 0.0000 0.0000 -31686.6817 0.0000 -31686.6817 -31686.6817 0.0000 -7697.3210 -7492.9925 104270.9078 -7697.3210 -7492.9925 LINE MINIMIZER BRACKET: DX 4.04076e-05 0.000191478 DU -1.32501 29.6075 DUDX -65246.8 -230.455 310024 LINE MINIMIZER REDUCING GRADIENT FROM 434546 TO 434.546 PRESSURE: 381 -8343.4 31.7902 89.1202 31.7902 -7235.44 355.141 89.1202 355.141 -7605.23 GPRESSURE: 381 -8097.86 131.902 179.986 10.7943 -7029.84 306.604 35.9825 417.83 -7370.51 ENERGY: 381 1133.3628 1045.3352 374.1051 0.0000 -37113.8703 2835.5320 0.0000 0.0000 0.0000 -31725.5351 0.0000 -31725.5351 -31725.5351 0.0000 -7728.0228 -7499.4058 104270.9078 -7728.0228 -7499.4058 PRESSURE: 382 -8398.8 48.9021 88.5273 48.9021 -7269.97 348.514 88.5273 348.514 -7667.06 GPRESSURE: 382 -8109.86 128.549 155.003 8.223 -7052.19 299.346 15.9036 421.93 -7364.1 ENERGY: 382 1139.3774 1043.2722 373.7308 0.0000 -37140.4771 2840.4074 0.0000 0.0000 0.0000 -31743.6894 0.0000 -31743.6894 -31743.6894 0.0000 -7778.6079 -7508.7159 104270.9078 -7778.6079 -7508.7159 PRESSURE: 383 -8565.85 83.9744 90.405 83.9744 -7397.97 329.842 90.405 329.842 -7855.59 GPRESSURE: 383 -8143.53 123.498 105.017 4.52786 -7105.75 288.405 -24.9341 434.618 -7359.27 ENERGY: 383 1192.6111 1058.7160 373.0181 0.0000 -37194.2344 2852.8531 0.0000 0.0000 0.0000 -31717.0361 0.0000 -31717.0361 -31717.0361 0.0000 -7939.8000 -7536.1850 104270.9078 -7939.8000 -7536.1850 LINE MINIMIZER BRACKET: DX 0.000113079 0.000226159 DU -18.1543 26.6532 DUDX -252373 -68442.1 305668 PRESSURE: 384 -8423.89 55.2606 88.5742 55.2606 -7287.61 345.613 88.5742 345.613 -7695.18 GPRESSURE: 384 -8115.08 127.433 145.802 7.39172 -7061.17 296.961 8.4543 423.798 -7362.43 ENERGY: 384 1145.0085 1044.1488 373.5953 0.0000 -37150.3018 2842.4252 0.0000 0.0000 0.0000 -31745.1239 0.0000 -31745.1239 -31745.1239 0.0000 -7802.2281 -7512.8955 104270.9078 -7802.2281 -7512.8955 LINE MINIMIZER BRACKET: DX 4.15439e-05 0.000184615 DU -1.43454 28.0878 DUDX -68442.1 -373.849 305668 LINE MINIMIZER REDUCING GRADIENT FROM 430052 TO 430.052 PRESSURE: 385 -8430.85 69.1697 76.8531 69.1697 -7298.85 346.586 76.8531 346.586 -7748.99 GPRESSURE: 385 -8115.13 128.16 123.651 9.98846 -7086.47 288.949 -7.8296 425.633 -7375.08 ENERGY: 385 1138.8709 1035.4176 373.0838 0.0000 -37177.0148 2846.8545 0.0000 0.0000 0.0000 -31782.7880 0.0000 -31782.7880 -31782.7880 0.0000 -7826.2288 -7525.5620 104270.9078 -7826.2288 -7525.5620 PRESSURE: 386 -8457.37 84.3063 66.1603 84.3063 -7327.51 345.443 66.1603 345.443 -7824.34 GPRESSURE: 386 -8118.9 130.026 101.573 13.4857 -7114.35 281.152 -24.2144 428.174 -7390.49 ENERGY: 386 1146.1565 1032.8112 372.5967 0.0000 -37203.9109 2852.1374 0.0000 0.0000 0.0000 -31800.2091 0.0000 -31800.2091 -31800.2091 0.0000 -7869.7378 -7541.2447 104270.9078 -7869.7378 -7541.2447 PRESSURE: 387 -8568.28 118.141 47.1872 118.141 -7437.23 336.7 47.1872 336.7 -8041.04 GPRESSURE: 387 -8137.72 137.454 57.7062 23.0728 -7177.65 266.627 -57.1575 435.347 -7429.66 ENERGY: 387 1201.7253 1046.0711 371.7351 0.0000 -37258.2582 2865.2508 0.0000 0.0000 0.0000 -31773.4758 0.0000 -31773.4758 -31773.4758 0.0000 -8015.5150 -7581.6770 104270.9078 -8015.5150 -7581.6770 LINE MINIMIZER BRACKET: DX 0.000110963 0.000221927 DU -17.4211 26.7333 DUDX -248494 -65161.3 307553 PRESSURE: 388 -8471.25 89.9142 62.6122 89.9142 -7341.71 344.528 62.6122 344.528 -7855.93 GPRESSURE: 388 -8121.08 130.976 93.8353 14.9298 -7124.75 278.479 -29.9951 429.228 -7396.52 ENERGY: 388 1151.9290 1033.3542 372.4332 0.0000 -37213.3930 2854.1934 0.0000 0.0000 0.0000 -31801.4831 0.0000 -31801.4831 -31801.4831 0.0000 -7889.6328 -7547.4514 104270.9078 -7889.6328 -7547.4514 LINE MINIMIZER BRACKET: DX 3.8953e-05 0.000182974 DU -1.27398 28.0073 DUDX -65161.3 -344.262 307553 LINE MINIMIZER REDUCING GRADIENT FROM 427151 TO 427.151 PRESSURE: 389 -8451.92 93.1179 44.3131 93.1179 -7330.61 348.756 44.3131 348.756 -7910.5 GPRESSURE: 389 -8122.2 132.545 82.935 17.4347 -7143.35 277.522 -38.4748 433.532 -7437.15 ENERGY: 389 1147.2032 1023.6486 371.8622 0.0000 -37239.9629 2858.9083 0.0000 0.0000 0.0000 -31838.3405 0.0000 -31838.3405 -31838.3405 0.0000 -7897.6765 -7567.5671 104270.9078 -7897.6765 -7567.5671 PRESSURE: 390 -8452.24 98.9413 27.3213 98.9413 -7335.6 351.252 27.3213 351.252 -7985.31 GPRESSURE: 390 -8126.78 135.773 72.2285 21.0779 -7164.28 277.107 -46.7534 438.392 -7479.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 1155.3762 1019.5442 371.3213 0.0000 -37266.6924 2864.4863 0.0000 0.0000 0.0000 -31855.9644 0.0000 -31855.9644 -31855.9644 0.0000 -7924.3806 -7590.2974 104270.9078 -7924.3806 -7590.2974 PRESSURE: 391 -8511.07 118.513 -3.42337 118.513 -7394.27 350.909 -3.42337 350.909 -8196.2 GPRESSURE: 391 -8146.52 147.353 51.4557 31.795 -7213.01 278.57 -62.5194 449.659 -7571.2 ENERGY: 391 1210.6392 1028.2178 370.3634 0.0000 -37320.6343 2878.2282 0.0000 0.0000 0.0000 -31833.1857 0.0000 -31833.1857 -31833.1857 0.0000 -8033.8469 -7643.5750 104270.9078 -8033.8469 -7643.5750 LINE MINIMIZER BRACKET: DX 0.000108738 0.000217475 DU -17.6239 22.7787 DUDX -250580 -73409.3 283554 PRESSURE: 392 -8458.03 102.108 20.6633 102.108 -7342.33 351.752 20.6633 351.752 -8022.05 GPRESSURE: 392 -8129.67 137.598 67.8807 22.9089 -7173.56 277.117 -50.0944 440.534 -7498 ENERGY: 392 1162.5067 1019.4884 371.1091 0.0000 -37277.7503 2867.0352 0.0000 0.0000 0.0000 -31857.6110 0.0000 -31857.6110 -31857.6110 0.0000 -7940.8033 -7600.4094 104270.9078 -7940.8033 -7600.4094 LINE MINIMIZER BRACKET: DX 4.48067e-05 0.000172669 DU -1.64659 24.4253 DUDX -73409.3 -178.128 283554 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 442954 TO 442.954 PRESSURE: 393 -8205.22 17.0044 10.2408 17.0044 -7099.26 382.754 10.2408 382.754 -7753.48 GPRESSURE: 393 -8122.46 97.3217 123.964 -12.9916 -7104.39 336.608 -11.886 467.532 -7581.16 ENERGY: 393 1075.2359 964.4758 370.5835 0.0000 -37276.0162 2860.0253 0.0000 0.0000 0.0000 -32005.6957 0.0000 -32005.6957 -32005.6957 0.0000 -7685.9894 -7602.6726 104270.9078 -7685.9894 -7602.6726 PRESSURE: 394 -8033.25 -74.2261 -7.40485 -74.2261 -6928.06 403.178 -7.40485 403.178 -7582.81 GPRESSURE: 394 -8149.13 55.8337 174.925 -50.1528 -7061.28 394.243 20.7391 491.342 -7699.46 ENERGY: 394 1110.3885 941.8330 370.1842 0.0000 -37274.2715 2854.8583 0.0000 0.0000 0.0000 -31997.0074 0.0000 -31997.0074 -31997.0074 0.0000 -7514.7078 -7636.6260 104270.9078 -7514.7078 -7636.6260 LINE MINIMIZER BRACKET: DX 0.000512 0.000512 DU -148.085 8.68829 DUDX -442954 -135804 169410 PRESSURE: 395 -8118.79 -22.8508 3.22499 -22.8508 -7014.33 393.135 3.22499 393.135 -7665.56 GPRESSURE: 395 -8130.09 78.9967 147.221 -29.3598 -7082.02 362.448 3.28112 478.51 -7629.42 ENERGY: 395 1075.8276 950.3884 370.3905 0.0000 -37275.2446 2857.5066 0.0000 0.0000 0.0000 -32021.1316 0.0000 -32021.1316 -32021.1316 0.0000 -7599.5624 -7613.8416 104270.9078 -7599.5624 -7613.8416 LINE MINIMIZER BRACKET: DX 0.000227565 0.000284435 DU -15.4359 24.1242 DUDX -135804 102.273 169410 LINE MINIMIZER REDUCING GRADIENT FROM 142764 TO 142.764 PRESSURE: 396 -8102.38 -12.54 9.96264 -12.54 -7035.2 403.659 9.96264 403.659 -7645.89 GPRESSURE: 396 -8108.82 78.0455 142.263 -21.2428 -7090.73 361.82 6.74816 478.154 -7620.72 ENERGY: 396 1069.2428 938.4527 370.1251 0.0000 -37279.0411 2855.6347 0.0000 0.0000 0.0000 -32045.5858 0.0000 -32045.5858 -32045.5858 0.0000 -7594.4906 -7606.7580 104270.9078 -7594.4906 -7606.7580 PRESSURE: 397 -8088.78 -1.74927 16.7317 -1.74927 -7057.82 413.91 16.7317 413.91 -7628.27 GPRESSURE: 397 -8088.59 77.3587 137.3 -12.8566 -7099.64 361.349 10.0728 477.9 -7612.42 ENERGY: 397 1064.4411 927.8134 369.8682 0.0000 -37282.8308 2853.8842 0.0000 0.0000 0.0000 -32066.8238 0.0000 -32066.8238 -32066.8238 0.0000 -7591.6234 -7600.2140 104270.9078 -7591.6234 -7600.2140 PRESSURE: 398 -8070 21.3002 30.4523 21.3002 -7108.43 433.533 30.4523 433.533 -7599.16 GPRESSURE: 398 -8051.23 76.7515 127.393 4.67946 -7118.09 360.836 16.3202 477.666 -7596.99 ENERGY: 398 1060.2083 910.4388 369.3801 0.0000 -37290.3913 2850.7404 0.0000 0.0000 0.0000 -32099.6237 0.0000 -32099.6237 -32099.6237 0.0000 -7592.5318 -7588.7681 104270.9078 -7592.5318 -7588.7681 PRESSURE: 399 -8066.17 73.647 59.0092 73.647 -7231.17 469.198 59.0092 469.198 -7565.83 GPRESSURE: 399 -7988.92 78.6024 107.67 42.7511 -7157.7 361.522 27.1667 478.346 -7570.96 ENERGY: 399 1073.4387 891.3623 368.5109 0.0000 -37305.4330 2845.8396 0.0000 0.0000 0.0000 -32126.2814 0.0000 -32126.2814 -32126.2814 0.0000 -7621.0564 -7572.5269 104270.9078 -7621.0564 -7572.5269 PRESSURE: 400 -8194.57 204.999 123.646 204.999 -7564.24 525.725 123.646 525.725 -7600.05 GPRESSURE: 400 -7913.85 94.0665 68.9491 129.842 -7249.65 369.395 42.2802 484.514 -7538.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 1189.2307 915.8097 367.2442 0.0000 -37335.2503 2841.3653 0.0000 0.0000 0.0000 -32021.6004 0.0000 -32021.6004 -32021.6004 0.0000 -7786.2885 -7567.3799 104270.9078 -7786.2885 -7567.3799 LINE MINIMIZER BRACKET: DX 0.00073013 0.00146026 DU -26.6577 104.681 DUDX -72133.2 -762.753 144838 PRESSURE: 401 -8070.82 85.148 64.9598 85.148 -7259.22 475.744 64.9598 475.744 -7563.18 GPRESSURE: 401 -7978.45 79.4471 103.745 50.8174 -7166.12 361.925 29.0702 478.668 -7566.55 ENERGY: 401 1079.5985 890.0576 368.3550 0.0000 -37308.4325 2845.0762 0.0000 0.0000 0.0000 -32125.3452 0.0000 -32125.3452 -32125.3452 0.0000 -7631.0750 -7570.3726 104270.9078 -7631.0750 -7570.3726 LINE MINIMIZER BRACKET: DX 0.00073013 0.000146026 DU -26.6577 0.936206 DUDX -72133.2 -762.753 13615.8 PRESSURE: 402 -8066.56 74.785 59.6009 74.785 -7233.93 469.861 59.6009 469.861 -7565.5 GPRESSURE: 402 -7987.85 78.6837 107.278 43.5548 -7158.54 361.558 27.3615 478.374 -7570.51 ENERGY: 402 1074.0015 891.1942 368.4950 0.0000 -37305.7335 2845.7601 0.0000 0.0000 0.0000 -32126.2827 0.0000 -32126.2827 -32126.2827 0.0000 -7621.9956 -7572.2974 104270.9078 -7621.9956 -7572.2974 LINE MINIMIZER BRACKET: DX 1.46026e-05 0.000131423 DU -0.00125841 0.937464 DUDX -762.753 673.434 13615.8 LINE MINIMIZER REDUCING GRADIENT FROM 134482 TO 134.482 PRESSURE: 403 -8000.7 70.6204 98.4439 70.6204 -7246.47 438.467 98.4439 438.467 -7592.86 GPRESSURE: 403 -7950.24 68.4853 121.196 57.8372 -7185.84 344.458 69.7513 455.345 -7587.07 ENERGY: 403 1057.0528 875.6752 367.9285 0.0000 -37322.5220 2842.5462 0.0000 0.0000 0.0000 -32179.3192 0.0000 -32179.3192 -32179.3192 0.0000 -7613.3414 -7574.3857 104270.9078 -7613.3414 -7574.3857 PRESSURE: 404 -7958.93 65.5141 135.133 65.5141 -7279.76 403.429 135.133 403.429 -7643.02 GPRESSURE: 404 -7917.22 58.2551 134.301 71.2512 -7216.1 327.117 109.822 432.15 -7607.7 ENERGY: 404 1058.7757 869.7053 367.4196 0.0000 -37339.3375 2840.5455 0.0000 0.0000 0.0000 -32202.8914 0.0000 -32202.8914 -32202.8914 0.0000 -7627.2342 -7580.3411 104270.9078 -7627.2342 -7580.3411 PRESSURE: 405 -7949.57 52.5358 201.998 52.5358 -7409.31 322.441 201.998 322.441 -7810.21 GPRESSURE: 405 -7865.52 37.1546 158.03 95.2292 -7285.77 291.741 183.538 384.757 -7661.68 ENERGY: 405 1117.8139 887.5955 366.6714 0.0000 -37373.0434 2840.0192 0.0000 0.0000 0.0000 -32160.9433 0.0000 -32160.9433 -32160.9433 0.0000 -7723.0328 -7604.3247 104270.9078 -7723.0328 -7604.3247 LINE MINIMIZER BRACKET: DX 0.000503611 0.00100722 DU -23.5722 41.9481 DUDX -76100 -17450.7 101034 PRESSURE: 406 -7951.29 63.8303 145.55 63.8303 -7293.6 392.372 145.55 392.372 -7662.15 GPRESSURE: 406 -7908.4 55.2156 138.024 75.0384 -7225.62 321.946 121.234 425.238 -7614.6 ENERGY: 406 1062.8336 869.8160 367.2842 0.0000 -37344.3109 2840.1798 0.0000 0.0000 0.0000 -32204.1973 0.0000 -32204.1973 -32204.1973 0.0000 -7635.6774 -7582.8741 104270.9078 -7635.6774 -7582.8741 LINE MINIMIZER BRACKET: DX 0.000148708 0.000858514 DU -1.30595 43.254 DUDX -17450.7 -62.97 101034 LINE MINIMIZER REDUCING GRADIENT FROM 83676.5 TO 83.6765 PRESSURE: 407 -7874.44 85.5489 170.093 85.5489 -7314.18 386.499 170.093 386.499 -7646.91 GPRESSURE: 407 -7842.83 85.7718 168.462 97.9072 -7246.49 328.356 152.288 435.433 -7597.8 ENERGY: 407 1053.9477 859.6915 366.8333 0.0000 -37360.3864 2839.1515 0.0000 0.0000 0.0000 -32240.7623 0.0000 -32240.7623 -32240.7623 0.0000 -7611.8441 -7562.3740 104270.9078 -7611.8441 -7562.3740 PRESSURE: 408 -7811.46 107.399 193.647 107.399 -7348.64 377.78 193.647 377.78 -7647.94 GPRESSURE: 408 -7780.79 117.405 199.694 121.562 -7269.78 335.187 183.53 446.154 -7584.04 ENERGY: 408 1055.3373 855.4694 366.4187 0.0000 -37376.4520 2838.8459 0.0000 0.0000 0.0000 -32260.3806 0.0000 -32260.3806 -32260.3806 0.0000 -7602.6797 -7544.8724 104270.9078 -7602.6797 -7544.8724 PRESSURE: 409 -7728.33 151.455 237.878 151.455 -7459.34 352.192 237.878 352.192 -7697.4 GPRESSURE: 409 -7667.38 183.476 264.232 171.265 -7323.27 350.122 246.869 468.918 -7565.69 ENERGY: 409 1088.8621 865.3166 365.7156 0.0000 -37408.5455 2840.3848 0.0000 0.0000 0.0000 -32248.2664 0.0000 -32248.2664 -32248.2664 0.0000 -7628.3553 -7518.7818 104270.9078 -7628.3553 -7518.7818 LINE MINIMIZER BRACKET: DX 0.000537759 0.00107552 DU -19.6184 12.1142 DUDX -52274 -20652.2 43330.9 PRESSURE: 410 -7778.23 121.59 208.363 121.59 -7378.33 370.676 208.363 370.676 -7657.08 GPRESSURE: 410 -7742.54 138.392 220.289 137.285 -7286.07 339.85 203.878 453.351 -7576.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 1061.6933 855.9594 366.1724 0.0000 -37386.8372 2839.0304 0.0000 0.0000 0.0000 -32263.9816 0.0000 -32263.9816 -32263.9816 0.0000 -7604.5446 -7535.1161 104270.9078 -7604.5446 -7535.1161 LINE MINIMIZER BRACKET: DX 0.000347975 0.000727544 DU -3.60099 15.7152 DUDX -20652.2 -63.0219 43330.9 LINE MINIMIZER REDUCING GRADIENT FROM 83486.2 TO 83.4862 PRESSURE: 411 -7804.92 135.275 217.115 135.275 -7439.83 358.54 217.115 358.54 -7644.29 GPRESSURE: 411 -7787.3 146.932 211.43 155.889 -7340.47 320.868 216.34 431.364 -7589.05 ENERGY: 411 1054.8404 849.5146 366.0589 0.0000 -37405.2625 2839.4328 0.0000 0.0000 0.0000 -32295.4158 0.0000 -32295.4158 -32295.4158 0.0000 -7629.6803 -7572.2714 104270.9078 -7629.6803 -7572.2714 PRESSURE: 412 -7844.87 150.792 225.085 150.792 -7511.82 344.105 225.085 344.105 -7642.32 GPRESSURE: 412 -7835 155.881 201.454 174.809 -7394.89 301.733 227.555 409.059 -7603.06 ENERGY: 412 1054.2921 847.1883 365.9525 0.0000 -37423.7297 2840.4478 0.0000 0.0000 0.0000 -32315.8490 0.0000 -32315.8490 -32315.8490 0.0000 -7666.3375 -7610.9862 104270.9078 -7666.3375 -7610.9862 PRESSURE: 413 -7964.98 188.061 237.851 188.061 -7687.16 308.981 237.851 308.981 -7670.46 GPRESSURE: 413 -7938.97 175.422 177.829 213.904 -7503.51 263.106 246.023 363.469 -7636.34 ENERGY: 413 1073.0552 854.9422 365.7710 0.0000 -37460.7565 2844.3448 0.0000 0.0000 0.0000 -32322.6432 0.0000 -32322.6432 -32322.6432 0.0000 -7774.2013 -7692.9409 104270.9078 -7774.2013 -7692.9409 PRESSURE: 414 -8368.29 290.719 245.552 290.719 -8163.31 217.44 245.552 217.44 -7854.81 GPRESSURE: 414 -8179.07 223.108 114.539 298.595 -7719.23 184.564 266.751 268.014 -7724.92 ENERGY: 414 1197.3919 919.7239 365.6358 0.0000 -37535.1538 2859.9569 0.0000 0.0000 0.0000 -32192.4453 0.0000 -32192.4453 -32192.4453 0.0000 -8128.8020 -7874.4083 104270.9078 -8128.8020 -7874.4083 LINE MINIMIZER BRACKET: DX 0.00088307 0.00176614 DU -6.79423 130.198 DUDX -33610.7 18630.2 130417 PRESSURE: 415 -7916.31 173.874 233.894 173.874 -7620.31 322.319 233.894 322.319 -7655.63 GPRESSURE: 415 -7900.9 168.23 186.779 199.86 -7465.1 276.832 240.113 379.763 -7623.75 ENERGY: 415 1063.3010 850.3067 365.8293 0.0000 -37447.6394 2842.6780 0.0000 0.0000 0.0000 -32325.5245 0.0000 -32325.5245 -32325.5245 0.0000 -7730.7506 -7663.2491 104270.9078 -7730.7506 -7663.2491 LINE MINIMIZER BRACKET: DX 0.000570585 0.000312485 DU -9.67546 2.88123 DUDX -33610.7 -132.894 18630.2 PRESSURE: 416 -7920.88 175.246 234.321 175.246 -7626.76 321.027 234.321 321.027 -7656.86 GPRESSURE: 416 -7904.65 168.938 185.916 201.258 -7468.94 275.462 240.736 378.141 -7624.97 ENERGY: 416 1064.1203 850.6770 365.8231 0.0000 -37448.9502 2842.8304 0.0000 0.0000 0.0000 -32325.4994 0.0000 -32325.4994 -32325.4994 0.0000 -7734.8340 -7666.1834 104270.9078 -7734.8340 -7666.1834 LINE MINIMIZER BRACKET: DX 0.000570585 3.12485e-05 DU -9.67546 0.0250969 DUDX -33610.7 -132.894 1729.7 PRESSURE: 417 -7916.77 174.01 233.936 174.01 -7620.96 322.19 233.936 322.19 -7655.75 GPRESSURE: 417 -7901.27 168.3 186.693 200 -7465.48 276.695 240.174 379.601 -7623.87 ENERGY: 417 1063.3814 850.3428 365.8287 0.0000 -37447.7706 2842.6931 0.0000 0.0000 0.0000 -32325.5247 0.0000 -32325.5247 -32325.5247 0.0000 -7731.1569 -7663.5427 104270.9078 -7731.1569 -7663.5427 LINE MINIMIZER BRACKET: DX 3.12485e-06 2.81237e-05 DU -0.000243949 0.0253408 DUDX -132.894 53.2283 1729.7 LINE MINIMIZER REDUCING GRADIENT FROM 75458.4 TO 75.4584 PRESSURE: 418 -7917.03 177.171 256.934 177.171 -7603.57 304.947 256.934 304.947 -7719.9 GPRESSURE: 418 -7889.94 195.842 191.26 221.706 -7488.23 298.257 247.011 355.573 -7664.48 ENERGY: 418 1057.0275 845.1498 366.1135 0.0000 -37488.5312 2846.5158 0.0000 0.0000 0.0000 -32373.7246 0.0000 -32373.7246 -32373.7246 0.0000 -7746.8326 -7680.8828 104270.9078 -7746.8326 -7680.8828 PRESSURE: 419 -7956.91 184.29 279.815 184.29 -7627.43 283.339 279.815 283.339 -7821.68 GPRESSURE: 419 -7885.38 224.507 197.684 244.714 -7514.05 322.102 255.211 334.16 -7706.35 ENERGY: 419 1067.8276 851.9974 366.5768 0.0000 -37529.7026 2852.1677 0.0000 0.0000 0.0000 -32391.1332 0.0000 -32391.1332 -32391.1332 0.0000 -7802.0032 -7701.9274 104270.9078 -7802.0032 -7701.9274 PRESSURE: 420 -8156.55 212.493 322.858 212.493 -7799.17 227.322 322.858 227.322 -8133.76 GPRESSURE: 420 -7896.37 285.792 214.779 295.506 -7573.8 376.182 274.939 299.278 -7793.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 1138.8162 902.0911 367.9618 0.0000 -37613.2955 2869.1799 0.0000 0.0000 0.0000 -32335.2464 0.0000 -32335.2464 -32335.2464 0.0000 -8029.8260 -7754.5968 104270.9078 -8029.8260 -7754.5968 LINE MINIMIZER BRACKET: DX 0.00084518 0.00169036 DU -17.4086 55.8868 DUDX -38717.9 -2576.07 68523.5 PRESSURE: 421 -7969.64 186.254 284.312 186.254 -7637.14 278.495 284.312 278.495 -7846.45 GPRESSURE: 421 -7885.26 230.404 199.146 249.51 -7519.54 327.136 256.983 330.194 -7714.87 ENERGY: 421 1071.9920 854.8215 366.6894 0.0000 -37537.9841 2853.5218 0.0000 0.0000 0.0000 -32390.9594 0.0000 -32390.9594 -32390.9594 0.0000 -7817.7424 -7706.5585 104270.9078 -7817.7424 -7706.5585 LINE MINIMIZER BRACKET: DX 0.00084518 0.000169036 DU -17.4086 0.173809 DUDX -38717.9 -2576.07 4592.84 PRESSURE: 422 -7961.27 184.975 281.426 184.975 -7630.72 281.628 281.426 281.628 -7830.37 GPRESSURE: 422 -7885.3 226.612 198.2 246.425 -7516.02 323.891 255.84 332.731 -7709.4 ENERGY: 422 1069.2399 852.9508 366.6163 0.0000 -37532.6614 2852.6429 0.0000 0.0000 0.0000 -32391.2115 0.0000 -32391.2115 -32391.2115 0.0000 -7807.4534 -7703.5720 104270.9078 -7807.4534 -7703.5720 LINE MINIMIZER BRACKET: DX 6.04068e-05 0.000108629 DU -0.0782745 0.252083 DUDX -2576.07 -12.1345 4592.84 LINE MINIMIZER REDUCING GRADIENT FROM 84717 TO 84.717 PRESSURE: 423 -7902.13 284.168 269.45 284.168 -7679.31 280.533 269.45 280.533 -7807.17 GPRESSURE: 423 -7824.88 283.619 208.009 287.858 -7525.78 355.277 250.126 334.83 -7684.78 ENERGY: 423 1063.5132 849.4505 366.4351 0.0000 -37575.1176 2859.4587 0.0000 0.0000 0.0000 -32436.2601 0.0000 -32436.2601 -32436.2601 0.0000 -7796.2018 -7678.4806 104270.9078 -7796.2018 -7678.4806 PRESSURE: 424 -7890.46 385.568 255.709 385.568 -7769.8 275.802 255.709 275.802 -7822.35 GPRESSURE: 424 -7768.48 342.947 218.501 330.896 -7538.5 386.246 245.167 336.508 -7662.22 ENERGY: 424 1080.5050 856.5809 366.3411 0.0000 -37618.2027 2868.2748 0.0000 0.0000 0.0000 -32446.5008 0.0000 -32446.5008 -32446.5008 0.0000 -7827.5384 -7656.4004 104270.9078 -7827.5384 -7656.4004 PRESSURE: 425 -8010.96 593.193 220.306 593.193 -8073.67 255.391 220.306 255.391 -7966.35 GPRESSURE: 425 -7666.53 470.004 240.95 423.356 -7568.23 445.803 236.736 337.703 -7622.74 ENERGY: 425 1186.9958 902.2696 366.3703 0.0000 -37706.1810 2892.5640 0.0000 0.0000 0.0000 -32357.9813 0.0000 -32357.9813 -32357.9813 0.0000 -8016.9939 -7619.1659 104270.9078 -8016.9939 -7619.1659 LINE MINIMIZER BRACKET: DX 0.000733303 0.00146661 DU -10.2407 88.5195 DUDX -37917.2 10259.3 111683 PRESSURE: 426 -7888.96 363.934 258.798 363.934 -7747.16 277.11 258.798 277.11 -7815.97 GPRESSURE: 426 -7780.11 330.173 216.227 321.63 -7535.6 379.738 246.161 336.201 -7666.84 ENERGY: 426 1074.9604 854.1890 366.3543 0.0000 -37609.0287 2866.2346 0.0000 0.0000 0.0000 -32447.2904 0.0000 -32447.2904 -32447.2904 0.0000 -7817.3615 -7660.8511 104270.9078 -7817.3615 -7660.8511 LINE MINIMIZER BRACKET: DX 0.000578022 0.00015528 DU -11.0303 0.789576 DUDX -37917.2 -69.1266 10259.3 LINE MINIMIZER REDUCING GRADIENT FROM 86761.3 TO 86.7613 PRESSURE: 427 -7867.08 362.925 227.252 362.925 -7674.05 290.309 227.252 290.309 -7748.09 GPRESSURE: 427 -7818.94 325.357 189.304 323.903 -7541.95 359.857 214.639 315.611 -7678.4 ENERGY: 427 1065.5489 852.1751 366.1553 0.0000 -37652.9835 2873.6289 0.0000 0.0000 0.0000 -32495.4752 0.0000 -32495.4752 -32495.4752 0.0000 -7763.0724 -7679.7657 104270.9078 -7763.0724 -7679.7657 PRESSURE: 428 -7886.89 363.52 195.327 363.52 -7643.14 301.459 195.327 301.459 -7713.15 GPRESSURE: 428 -7860.33 321.113 163.161 326.723 -7548.15 340.916 184.462 296.253 -7689.33 ENERGY: 428 1071.3853 857.4697 365.9986 0.0000 -37697.6473 2882.9259 0.0000 0.0000 0.0000 -32519.8677 0.0000 -32519.8677 -32519.8677 0.0000 -7747.7258 -7699.2718 104270.9078 -7747.7258 -7699.2718 PRESSURE: 429 -8054.22 366.15 127.218 366.15 -7704.41 318.614 127.218 318.614 -7740.88 GPRESSURE: 429 -7949.93 314.621 113.347 334.167 -7558.77 304.933 127.815 260.464 -7709.05 ENERGY: 429 1129.2678 889.9961 365.8059 0.0000 -37789.0346 2907.5157 0.0000 0.0000 0.0000 -32496.4491 0.0000 -32496.4491 -32496.4491 0.0000 -7833.1702 -7739.2466 104270.9078 -7833.1702 -7739.2466 LINE MINIMIZER BRACKET: DX 0.000692933 0.00138587 DU -24.3925 23.4186 DUDX -52366.9 -18005.8 52377.6 PRESSURE: 430 -7913.63 364.156 178.463 364.156 -7643.4 306.483 178.463 306.483 -7707.94 GPRESSURE: 430 -7882.65 319.13 149.995 328.364 -7551.15 331.429 169.399 286.682 -7694.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 1080.3551 863.0668 365.9338 0.0000 -37720.9622 2888.4862 0.0000 0.0000 0.0000 -32523.1204 0.0000 -32523.1204 -32523.1204 0.0000 -7754.9918 -7709.5219 104270.9078 -7754.9918 -7709.5219 LINE MINIMIZER BRACKET: DX 0.000357461 0.00102841 DU -3.25264 26.6713 DUDX -18005.8 -146.498 52377.6 PRESSURE: 431 -7923.4 364.375 173.532 364.375 -7645.5 307.84 173.532 307.84 -7708.02 GPRESSURE: 431 -7889.16 318.605 146.243 328.879 -7551.99 328.725 165.119 283.971 -7696.26 ENERGY: 431 1083.6930 865.0379 365.9171 0.0000 -37727.6999 2890.1843 0.0000 0.0000 0.0000 -32522.8676 0.0000 -32522.8676 -32522.8676 0.0000 -7758.9727 -7712.4703 104270.9078 -7758.9727 -7712.4703 LINE MINIMIZER BRACKET: DX 0.000357461 0.000102841 DU -3.25264 0.252789 DUDX -18005.8 -146.498 5020.36 PRESSURE: 432 -7914.56 364.175 177.967 364.175 -7643.57 306.625 177.967 306.625 -7707.92 GPRESSURE: 432 -7883.3 319.075 149.614 328.413 -7551.24 331.163 168.965 286.414 -7694.91 ENERGY: 432 1080.6736 863.2566 365.9321 0.0000 -37721.6349 2888.6540 0.0000 0.0000 0.0000 -32523.1186 0.0000 -32523.1186 -32523.1186 0.0000 -7755.3499 -7709.8150 104270.9078 -7755.3499 -7709.8150 LINE MINIMIZER BRACKET: DX 0.000357461 1.02841e-05 DU -3.25264 0.00173697 DUDX -18005.8 -146.498 369.534 PRESSURE: 433 -7913.84 364.16 178.349 364.16 -7643.44 306.515 178.349 306.515 -7707.94 GPRESSURE: 433 -7882.8 319.117 149.908 328.375 -7551.17 331.366 169.299 286.618 -7694.8 ENERGY: 433 1080.4288 863.1107 365.9334 0.0000 -37721.1183 2888.5251 0.0000 0.0000 0.0000 -32523.1203 0.0000 -32523.1203 -32523.1203 0.0000 -7755.0738 -7709.5895 104270.9078 -7755.0738 -7709.5895 LINE MINIMIZER BRACKET: DX 0.000357461 2.3884e-06 DU -3.25264 1.64944e-05 DUDX -18005.8 -146.498 -26.665 PRESSURE: 434 -7913.63 364.156 178.463 364.156 -7643.4 306.483 178.463 306.483 -7707.94 GPRESSURE: 434 -7882.65 319.13 149.995 328.364 -7551.15 331.429 169.399 286.682 -7694.76 ENERGY: 434 1080.3551 863.0668 365.9338 0.0000 -37720.9622 2888.4862 0.0000 0.0000 0.0000 -32523.1204 0.0000 -32523.1204 -32523.1204 0.0000 -7754.9918 -7709.5219 104270.9078 -7754.9918 -7709.5219 LINE MINIMIZER REDUCING GRADIENT FROM 111428 TO 111.428 PRESSURE: 435 -7857.67 347.925 156.142 347.925 -7601.59 342.507 156.142 342.507 -7741.56 GPRESSURE: 435 -7809.91 345.701 151.374 334.686 -7504.79 335.409 135.366 307.06 -7698.99 ENERGY: 435 1074.1482 862.8955 365.6411 0.0000 -37777.6499 2900.3605 0.0000 0.0000 0.0000 -32574.6045 0.0000 -32574.6045 -32574.6045 0.0000 -7733.6060 -7671.2289 104270.9078 -7733.6060 -7671.2289 PRESSURE: 436 -7852.9 337.993 133.14 337.993 -7611.9 374.616 133.14 374.616 -7819.63 GPRESSURE: 436 -7740.86 374.143 153.721 342.417 -7458.91 339.164 102.072 327.323 -7703.97 ENERGY: 436 1084.5453 872.4043 365.3466 0.0000 -37835.4149 2914.3894 0.0000 0.0000 0.0000 -32598.7293 0.0000 -32598.7293 -32598.7293 0.0000 -7761.4792 -7634.5800 104270.9078 -7761.4792 -7634.5800 PRESSURE: 437 -7998.24 329.447 80.5483 329.447 -7785.29 426.188 80.5483 426.188 -8107.98 GPRESSURE: 437 -7613.81 437.112 161.993 363.42 -7366.86 345.811 38.1524 367.029 -7714.95 ENERGY: 437 1153.3988 920.4413 364.7570 0.0000 -37954.1244 2949.2010 0.0000 0.0000 0.0000 -32566.3264 0.0000 -32566.3264 -32566.3264 0.0000 -7963.8372 -7565.2095 104270.9078 -7963.8372 -7565.2095 LINE MINIMIZER BRACKET: DX 0.000587472 0.00117494 DU -24.1248 32.4029 DUDX -64119.2 -18152.4 73786.2 PRESSURE: 438 -7865.21 335.376 123.576 335.376 -7630.27 386.206 123.576 386.206 -7862.9 GPRESSURE: 438 -7714.51 385.987 154.952 345.957 -7440.7 340.59 89.0743 335.315 -7706.11 ENERGY: 438 1093.1115 878.8770 365.2292 0.0000 -37858.6399 2920.5696 0.0000 0.0000 0.0000 -32600.8526 0.0000 -32600.8526 -32600.8526 0.0000 -7786.1265 -7620.4389 104270.9078 -7786.1265 -7620.4389 LINE MINIMIZER BRACKET: DX 0.000233192 0.000941751 DU -2.12325 34.5261 DUDX -18152.4 -63.0666 73786.2 LINE MINIMIZER REDUCING GRADIENT FROM 97850.9 TO 97.8509 PRESSURE: 439 -7826.33 353.53 79.6243 353.53 -7592.85 395.962 79.6243 395.962 -7829.96 GPRESSURE: 439 -7713.63 398.339 143.441 341.354 -7419.73 365.646 59.1637 369.578 -7710.55 ENERGY: 439 1086.7064 874.7609 364.0634 0.0000 -37910.1794 2933.9956 0.0000 0.0000 0.0000 -32650.6530 0.0000 -32650.6530 -32650.6530 0.0000 -7749.7151 -7614.6332 104270.9078 -7749.7151 -7614.6332 PRESSURE: 440 -7829.92 373.958 36.0321 373.958 -7598.84 401.695 36.0321 401.695 -7834.83 GPRESSURE: 440 -7714.82 411.663 132.284 338.139 -7398 390.497 29.4638 403.556 -7715.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 1093.2837 877.1433 362.8821 0.0000 -37962.8155 2949.2966 0.0000 0.0000 0.0000 -32680.2097 0.0000 -32680.2097 -32680.2097 0.0000 -7754.5316 -7609.4078 104270.9078 -7754.5316 -7609.4078 PRESSURE: 441 -7965 420.399 -52.3624 420.399 -7736.78 401.662 -52.3624 401.662 -7960.26 GPRESSURE: 441 -7722.74 441.366 111.392 336.157 -7350.81 439.493 -27.8349 470.968 -7725.42 ENERGY: 441 1146.6590 900.8711 360.6673 0.0000 -38071.3493 2985.8261 0.0000 0.0000 0.0000 -32677.3258 0.0000 -32677.3258 -32677.3258 0.0000 -7887.3487 -7599.6557 104270.9078 -7887.3487 -7599.6557 LINE MINIMIZER BRACKET: DX 0.000612327 0.00122465 DU -29.5567 2.88392 DUDX -64826.5 -31651.5 37127.3 PRESSURE: 442 -7871.53 394.73 -4.7139 394.73 -7642.51 403.476 -4.7139 403.476 -7873.84 GPRESSURE: 442 -7717.69 424.981 122.275 336.497 -7376.77 413.426 2.31786 435.004 -7720.13 ENERGY: 442 1111.2849 885.0836 361.8086 0.0000 -38012.7883 2965.2852 0.0000 0.0000 0.0000 -32689.3259 0.0000 -32689.3259 -32689.3259 0.0000 -7795.9601 -7604.8648 104270.9078 -7795.9601 -7604.8648 LINE MINIMIZER BRACKET: DX 0.000569924 0.000654729 DU -9.11622 12.0001 DUDX -31651.5 -201.319 37127.3 PRESSURE: 443 -7878.67 397.212 -9.43069 397.212 -7649.83 403.468 -9.43069 403.468 -7880.49 GPRESSURE: 443 -7718.1 426.567 121.152 336.39 -7374.25 416.041 -0.757178 438.604 -7720.69 ENERGY: 443 1114.1036 886.3440 361.6890 0.0000 -38018.5892 2967.2331 0.0000 0.0000 0.0000 -32689.2196 0.0000 -32689.2196 -32689.2196 0.0000 -7802.9938 -7604.3496 104270.9078 -7802.9938 -7604.3496 LINE MINIMIZER BRACKET: DX 0.000569924 6.54729e-05 DU -9.11622 0.106371 DUDX -31651.5 -201.319 3465.55 PRESSURE: 444 -7872.23 394.976 -5.18804 394.976 -7643.22 403.477 -5.18804 403.477 -7874.48 GPRESSURE: 444 -7717.73 425.138 122.16 336.484 -7376.52 413.687 2.00719 435.363 -7720.19 ENERGY: 444 1111.5597 885.2064 361.7966 0.0000 -38013.3683 2965.4790 0.0000 0.0000 0.0000 -32689.3265 0.0000 -32689.3265 -32689.3265 0.0000 -7796.6443 -7604.8151 104270.9078 -7796.6443 -7604.8151 LINE MINIMIZER BRACKET: DX 6.54729e-06 5.89256e-05 DU -0.000566508 0.106938 DUDX -201.319 164.798 3465.55 LINE MINIMIZER REDUCING GRADIENT FROM 137514 TO 137.514 PRESSURE: 445 -7932.91 358.569 -31.8177 358.569 -7600.06 437.819 -31.8177 437.819 -7862.56 GPRESSURE: 445 -7768.36 402.739 95.5091 316.782 -7379.64 426.809 -24.7508 461.055 -7721.43 ENERGY: 445 1102.6951 882.3693 359.9434 0.0000 -38074.6598 2984.3569 0.0000 0.0000 0.0000 -32745.2952 0.0000 -32745.2952 -32745.2952 0.0000 -7798.5097 -7623.1424 104270.9078 -7798.5097 -7623.1424 PRESSURE: 446 -8048.31 324.731 -59.0208 324.731 -7610.99 470.829 -59.0208 470.829 -7898.97 GPRESSURE: 446 -7819.42 382.664 70.9852 298.12 -7380.6 439.62 -48.3951 487.498 -7720.97 ENERGY: 446 1109.8408 886.4477 358.3546 0.0000 -38137.3861 3006.1740 0.0000 0.0000 0.0000 -32776.5690 0.0000 -32776.5690 -32776.5690 0.0000 -7852.7575 -7640.3309 104270.9078 -7852.7575 -7640.3309 PRESSURE: 447 -8440.38 264.876 -117.283 264.876 -7790.77 537.412 -117.283 537.412 -8120.73 GPRESSURE: 447 -7919.22 348.528 29.1124 261.744 -7375.05 464.989 -86.2961 542.432 -7712.83 ENERGY: 447 1175.2931 915.7023 355.9738 0.0000 -38267.0963 3059.2344 0.0000 0.0000 0.0000 -32760.8927 0.0000 -32760.8927 -32760.8927 0.0000 -8117.2926 -7669.0356 104270.9078 -8117.2926 -7669.0356 LINE MINIMIZER BRACKET: DX 0.000495371 0.000990743 DU -31.2738 15.6764 DUDX -88291.4 -37638.4 71342.9 PRESSURE: 448 -8162.04 302.481 -78.8305 302.481 -7650.51 493.834 -78.8305 493.834 -7954.13 GPRESSURE: 448 -7855.21 369.816 55.1083 285.314 -7379.87 448.537 -63.166 506.524 -7719.34 ENERGY: 448 1124.8259 893.5184 357.4050 0.0000 -38182.3992 3023.3665 0.0000 0.0000 0.0000 -32783.2833 0.0000 -32783.2833 -32783.2833 0.0000 -7922.2276 -7651.4730 104270.9078 -7922.2276 -7651.4730 LINE MINIMIZER BRACKET: DX 0.000348757 0.000641986 DU -6.71426 22.3906 DUDX -37638.4 -643.479 71342.9 PRESSURE: 449 -8185.87 298.517 -82.5574 298.517 -7660.64 498.099 -82.5574 498.099 -7966.99 GPRESSURE: 449 -7861.74 367.549 52.3105 282.959 -7379.62 450.185 -65.7216 510.071 -7718.92 ENERGY: 449 1128.5122 895.2010 357.2445 0.0000 -38190.7636 3026.7022 0.0000 0.0000 0.0000 -32783.1037 0.0000 -32783.1037 -32783.1037 0.0000 -7937.8320 -7653.4267 104270.9078 -7937.8320 -7653.4267 LINE MINIMIZER BRACKET: DX 0.000348757 6.41986e-05 DU -6.71426 0.179642 DUDX -37638.4 -643.479 6313.08 PRESSURE: 450 -8164.39 302.083 -79.2004 302.083 -7651.49 494.261 -79.2004 494.261 -7955.37 GPRESSURE: 450 -7855.87 369.589 54.8285 285.079 -7379.85 448.703 -63.4229 506.88 -7719.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 1125.1814 893.6814 357.3888 0.0000 -38183.2348 3023.6977 0.0000 0.0000 0.0000 -32783.2856 0.0000 -32783.2856 -32783.2856 0.0000 -7923.7497 -7651.6712 104270.9078 -7923.7497 -7651.6712 LINE MINIMIZER BRACKET: DX 6.41986e-06 5.77787e-05 DU -0.00232807 0.18197 DUDX -643.479 49.9958 6313.08 LINE MINIMIZER REDUCING GRADIENT FROM 122262 TO 122.262 PRESSURE: 451 -8052.05 295.617 -54.4409 295.617 -7620.19 509.363 -54.4409 509.363 -7952.88 GPRESSURE: 451 -7804.32 386.215 96.6672 299.58 -7394.05 446.002 -24.9964 504.073 -7725.31 ENERGY: 451 1114.5251 889.3148 356.1281 0.0000 -38239.9895 3045.1242 0.0000 0.0000 0.0000 -32834.8972 0.0000 -32834.8972 -32834.8972 0.0000 -7875.0405 -7641.2248 104270.9078 -7875.0405 -7641.2248 PRESSURE: 452 -7986.56 290.924 -29.1547 290.924 -7638.89 523.568 -29.1547 523.568 -7996.97 GPRESSURE: 452 -7751.23 404.59 139.572 314.715 -7406.32 444.619 15.3818 502.601 -7731.31 ENERGY: 452 1120.1211 891.3348 355.1029 0.0000 -38298.0877 3069.0630 0.0000 0.0000 0.0000 -32862.4659 0.0000 -32862.4659 -32862.4659 0.0000 -7874.1392 -7629.6191 104270.9078 -7874.1392 -7629.6191 PRESSURE: 453 -7994.99 287.903 21.6574 287.903 -7820.95 552.327 21.6574 552.327 -8226.4 GPRESSURE: 453 -7637.97 446.046 228.276 345.677 -7423.37 445.672 101.852 503.469 -7741.04 ENERGY: 453 1179.9867 914.7059 353.6821 0.0000 -38418.2434 3125.0302 0.0000 0.0000 0.0000 -32844.8385 0.0000 -32844.8385 -32844.8385 0.0000 -8014.1158 -7600.7951 104270.9078 -8014.1158 -7600.7951 LINE MINIMIZER BRACKET: DX 0.000521008 0.00104202 DU -27.5687 17.6274 DUDX -75944.8 -29848.3 64474.3 PRESSURE: 454 -7969.18 289.015 -12.9088 289.015 -7676.33 532.46 -12.9088 532.46 -8049.65 GPRESSURE: 454 -7716.34 417.201 167.479 324.593 -7412.95 444.401 42.1628 502.326 -7734.9 ENERGY: 454 1132.1258 895.9837 354.5651 0.0000 -38335.8670 3085.7129 0.0000 0.0000 0.0000 -32867.4795 0.0000 -32867.4795 -32867.4795 0.0000 -7898.3874 -7621.3972 104270.9078 -7898.3874 -7621.3972 LINE MINIMIZER BRACKET: DX 0.000332539 0.000709476 DU -5.01351 22.6409 DUDX -29848.3 -226.267 64474.3 PRESSURE: 455 -7967.93 288.723 -9.44877 288.723 -7686.86 534.374 -9.44877 534.374 -8063.37 GPRESSURE: 455 -7708.78 419.976 173.476 326.712 -7414.23 444.429 47.9686 502.34 -7735.63 ENERGY: 455 1135.5407 897.3158 354.4613 0.0000 -38343.9979 3089.4082 0.0000 0.0000 0.0000 -32867.2720 0.0000 -32867.2720 -32867.2720 0.0000 -7906.0553 -7619.5468 104270.9078 -7906.0553 -7619.5468 LINE MINIMIZER BRACKET: DX 0.000332539 7.09476e-05 DU -5.01351 0.207503 DUDX -29848.3 -226.267 6136.19 PRESSURE: 456 -7969.02 288.98 -12.5617 288.98 -7677.35 532.657 -12.5617 532.657 -8050.98 GPRESSURE: 456 -7715.59 417.474 168.08 324.801 -7413.08 444.41 42.7425 502.333 -7734.97 ENERGY: 456 1132.4538 896.1116 354.5545 0.0000 -38336.6790 3086.0802 0.0000 0.0000 0.0000 -32867.4790 0.0000 -32867.4790 -32867.4790 0.0000 -7899.1149 -7621.2138 104270.9078 -7899.1149 -7621.2138 LINE MINIMIZER BRACKET: DX 0.000332539 7.09476e-06 DU -5.01351 0.000463433 DUDX -29848.3 -226.267 409.181 LINE MINIMIZER REDUCING GRADIENT FROM 118167 TO 118.167 PRESSURE: 457 -7931.12 295.913 1.17418 295.913 -7584.57 533.328 1.17418 533.328 -7969.38 GPRESSURE: 457 -7716.25 386.326 166.501 307.551 -7361.82 476.065 63.3852 511.76 -7713.65 ENERGY: 457 1124.2934 889.8970 353.7784 0.0000 -38392.9999 3108.4576 0.0000 0.0000 0.0000 -32916.5736 0.0000 -32916.5736 -32916.5736 0.0000 -7828.3552 -7597.2400 104270.9078 -7828.3552 -7597.2400 PRESSURE: 458 -7935.19 304.717 14.3969 304.717 -7537.4 533.796 14.3969 533.796 -7930.61 GPRESSURE: 458 -7715.78 357.072 164.266 291.692 -7310.76 508.561 84.0116 521.314 -7692.44 ENERGY: 458 1130.3200 890.2936 353.1325 0.0000 -38450.5293 3133.0817 0.0000 0.0000 0.0000 -32943.7015 0.0000 -32943.7015 -32943.7015 0.0000 -7801.0671 -7572.9949 104270.9078 -7801.0671 -7572.9949 PRESSURE: 459 -8068.51 328.921 39.25 328.921 -7576.03 537.654 39.25 537.654 -7981.99 GPRESSURE: 459 -7709.69 304.326 157.604 263.632 -7207.97 576.359 125.165 540.944 -7648.59 ENERGY: 459 1184.4503 911.1752 352.1352 0.0000 -38569.1223 3189.4700 0.0000 0.0000 0.0000 -32931.8916 0.0000 -32931.8916 -32931.8916 0.0000 -7875.5089 -7522.0850 104270.9078 -7875.5089 -7522.0850 LINE MINIMIZER BRACKET: DX 0.000508996 0.00101799 DU -27.1279 11.8099 DUDX -74835.2 -31761.9 55358.6 PRESSURE: 460 -7964.7 312.512 23.7453 312.512 -7531.19 534.504 23.7453 534.504 -7929.46 GPRESSURE: 460 -7714.49 336.867 162.181 280.893 -7273.28 532.943 99.111 528.418 -7676.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 1143.6258 894.8172 352.7286 0.0000 -38493.4202 3152.5981 0.0000 0.0000 0.0000 -32949.6504 0.0000 -32949.6504 -32949.6504 0.0000 -7808.4519 -7554.8353 104270.9078 -7808.4519 -7554.8353 LINE MINIMIZER BRACKET: DX 0.000372821 0.000645171 DU -5.94892 17.7589 DUDX -31761.9 -126.266 55358.6 PRESSURE: 461 -7972.07 313.978 25.3431 313.978 -7532.5 534.687 25.3431 534.687 -7931.58 GPRESSURE: 461 -7714.16 333.468 161.789 279.082 -7266.76 537.213 101.731 529.656 -7673.96 ENERGY: 461 1146.6903 895.9654 352.6638 0.0000 -38500.9020 3156.1061 0.0000 0.0000 0.0000 -32949.4764 0.0000 -32949.4764 -32949.4764 0.0000 -7812.0476 -7551.6242 104270.9078 -7812.0476 -7551.6242 LINE MINIMIZER BRACKET: DX 0.000372821 6.45171e-05 DU -5.94892 0.174009 DUDX -31761.9 -126.266 5370.76 PRESSURE: 462 -7965.41 312.656 23.9087 312.656 -7531.29 534.519 23.9087 534.519 -7929.64 GPRESSURE: 462 -7714.46 336.524 162.146 280.71 -7272.63 533.367 99.3761 528.54 -7676.45 ENERGY: 462 1143.9222 894.9271 352.7221 0.0000 -38494.1673 3152.9471 0.0000 0.0000 0.0000 -32949.6488 0.0000 -32949.6488 -32949.6488 0.0000 -7808.7795 -7554.5141 104270.9078 -7808.7795 -7554.5141 LINE MINIMIZER BRACKET: DX 0.000372821 6.45171e-06 DU -5.94892 0.00161069 DUDX -31761.9 -126.266 423.051 PRESSURE: 463 -7964.82 312.536 23.7723 312.536 -7531.21 534.506 23.7723 534.506 -7929.49 GPRESSURE: 463 -7714.49 336.809 162.175 280.862 -7273.17 533.014 99.155 528.439 -7676.69 ENERGY: 463 1143.6754 894.8356 352.7275 0.0000 -38493.5457 3152.6567 0.0000 0.0000 0.0000 -32949.6505 0.0000 -32949.6505 -32949.6505 0.0000 -7808.5068 -7554.7818 104270.9078 -7808.5068 -7554.7818 LINE MINIMIZER BRACKET: DX 1.08352e-06 5.36819e-06 DU -5.53843e-05 0.00166608 DUDX -126.266 -34.0247 423.051 LINE MINIMIZER REDUCING GRADIENT FROM 118792 TO 118.792 PRESSURE: 464 -7894.41 302.794 65.0104 302.794 -7459.52 544.305 65.0104 544.305 -7830.69 GPRESSURE: 464 -7682.47 310.169 154.895 272.873 -7256.74 520.775 123.234 505.807 -7637.42 ENERGY: 464 1135.6413 888.5756 352.3986 0.0000 -38552.0553 3176.3845 0.0000 0.0000 0.0000 -32999.0552 0.0000 -32999.0552 -32999.0552 0.0000 -7728.2057 -7525.5448 104270.9078 -7728.2057 -7525.5448 PRESSURE: 465 -7863.72 294.87 104.754 294.87 -7426.7 556.223 104.754 556.223 -7771.16 GPRESSURE: 465 -7648.69 283.871 147.976 265.025 -7239.18 509.465 148.421 483.27 -7596.37 ENERGY: 465 1139.0709 888.2641 352.1101 0.0000 -38611.6934 3202.2316 0.0000 0.0000 0.0000 -33030.0166 0.0000 -33030.0166 -33030.0166 0.0000 -7687.1938 -7494.7478 104270.9078 -7687.1938 -7494.7478 PRESSURE: 466 -7922.22 284.524 179.694 284.524 -7475.97 587.815 179.694 587.815 -7769.56 GPRESSURE: 466 -7574.54 232.456 135.426 249.597 -7199.84 489.327 201.879 438.311 -7507.91 ENERGY: 466 1181.4482 905.6910 351.6015 0.0000 -38734.3832 3260.6946 0.0000 0.0000 0.0000 -33034.9478 0.0000 -33034.9478 -33034.9478 0.0000 -7722.5855 -7427.4294 104270.9078 -7722.5855 -7427.4294 PRESSURE: 467 -8519.29 286.245 311.359 286.245 -8017.87 691.694 311.359 691.694 -8228.41 GPRESSURE: 467 -7382.45 136.841 116.128 221.177 -7092.12 457.858 318.254 349.078 -7292.59 ENERGY: 467 1423.8118 1013.1405 350.6825 0.0000 -38992.6943 3408.3676 0.0000 0.0000 0.0000 -32796.6919 0.0000 -32796.6919 -32796.6919 0.0000 -8255.1924 -7255.7203 104270.9078 -8255.1924 -7255.7203 LINE MINIMIZER BRACKET: DX 0.000985411 0.00197082 DU -4.93117 238.256 DUDX -43940.7 34775.9 212340 PRESSURE: 468 -7877.08 288.096 147.68 288.096 -7435.83 572.601 147.68 572.601 -7751.17 GPRESSURE: 468 -7608.33 254.675 140.68 256.256 -7217.89 497.734 178.028 457.942 -7547.85 ENERGY: 468 1156.9613 895.0996 351.8163 0.0000 -38680.2202 3233.9906 0.0000 0.0000 0.0000 -33042.3524 0.0000 -33042.3524 -33042.3524 0.0000 -7688.0251 -7458.0238 104270.9078 -7688.0251 -7458.0238 LINE MINIMIZER BRACKET: DX 0.000554686 0.000430725 DU -12.3357 7.40458 DUDX -43940.7 -256.142 34775.9 PRESSURE: 469 -7880.23 287.673 150.926 287.673 -7438.56 574.02 150.926 574.02 -7751.66 GPRESSURE: 469 -7605.06 252.435 140.131 255.584 -7216.16 496.868 180.372 455.979 -7543.93 ENERGY: 469 1158.9866 895.9505 351.7944 0.0000 -38685.5989 3236.5790 0.0000 0.0000 0.0000 -33042.2884 0.0000 -33042.2884 -33042.2884 0.0000 -7690.1482 -7455.0504 104270.9078 -7690.1482 -7455.0504 LINE MINIMIZER BRACKET: DX 0.000554686 4.30725e-05 DU -12.3357 0.0639642 DUDX -43940.7 -256.142 3199.52 PRESSURE: 470 -7877.38 288.051 148.003 288.051 -7436.1 572.742 148.003 572.742 -7751.2 GPRESSURE: 470 -7608.01 254.449 140.623 256.187 -7217.73 497.647 178.26 457.745 -7547.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 1157.1596 895.1826 351.8141 0.0000 -38680.7585 3234.2487 0.0000 0.0000 0.0000 -33042.3535 0.0000 -33042.3535 -33042.3535 0.0000 -7688.2280 -7457.7311 104270.9078 -7688.2280 -7457.7311 LINE MINIMIZER BRACKET: DX 4.30725e-06 3.87653e-05 DU -0.00113616 0.0651003 DUDX -256.142 88.987 3199.52 LINE MINIMIZER REDUCING GRADIENT FROM 132397 TO 132.397 PRESSURE: 471 -7631.92 285.222 260.217 285.222 -7299.98 542.87 260.217 542.87 -7601.9 GPRESSURE: 471 -7415.72 268.756 201.038 292.77 -7104.29 477.241 240.026 423.523 -7429.51 ENERGY: 471 1149.8244 888.3141 351.6456 0.0000 -38800.8614 3289.4296 0.0000 0.0000 0.0000 -33121.6477 0.0000 -33121.6477 -33121.6477 0.0000 -7511.2676 -7316.5077 104270.9078 -7511.2676 -7316.5077 PRESSURE: 472 -7558.89 290.888 369.068 290.888 -7325.39 518.02 369.068 518.02 -7617.26 GPRESSURE: 472 -7215.15 288.533 263.143 334.83 -6984.06 459.337 304.84 388.391 -7306.45 ENERGY: 472 1195.5428 906.2380 351.5806 0.0000 -38925.4226 3354.5572 0.0000 0.0000 0.0000 -33117.5040 0.0000 -33117.5040 -33117.5040 0.0000 -7500.5145 -7168.5505 104270.9078 -7500.5145 -7168.5505 LINE MINIMIZER BRACKET: DX 0.000909749 0.000909749 DU -79.2942 4.14365 DUDX -132397 -41718.5 51483.4 PRESSURE: 473 -7577.55 286.624 309.72 286.624 -7291.8 531.006 309.72 531.006 -7588.68 GPRESSURE: 473 -7326.57 276.898 228.779 310.964 -7051.12 468.903 268.853 407.84 -7374.93 ENERGY: 473 1163.7850 893.3174 351.6056 0.0000 -38856.4757 3317.5017 0.0000 0.0000 0.0000 -33130.2660 0.0000 -33130.2660 -33130.2660 0.0000 -7486.0101 -7250.8725 104270.9078 -7486.0101 -7250.8725 LINE MINIMIZER BRACKET: DX 0.000410101 0.000499648 DU -8.61825 12.7619 DUDX -41718.5 -163.824 51483.4 PRESSURE: 474 -7573.33 286.942 315.709 286.942 -7293.03 529.633 315.709 529.633 -7589.33 GPRESSURE: 474 -7315.58 277.994 232.192 313.284 -7044.53 467.918 272.415 405.914 -7368.18 ENERGY: 474 1166.2270 894.2719 351.6020 0.0000 -38863.3124 3321.0639 0.0000 0.0000 0.0000 -33130.1477 0.0000 -33130.1477 -33130.1477 0.0000 -7485.2298 -7242.7679 104270.9078 -7485.2298 -7242.7679 LINE MINIMIZER BRACKET: DX 0.000410101 4.99648e-05 DU -8.61825 0.118277 DUDX -41718.5 -163.824 4944.94 PRESSURE: 475 -7577.1 286.652 310.319 286.652 -7291.91 530.867 310.319 530.867 -7588.72 GPRESSURE: 475 -7325.47 277.003 229.12 311.191 -7050.46 468.802 269.209 407.646 -7374.25 ENERGY: 475 1164.0220 893.4095 351.6052 0.0000 -38857.1585 3317.8565 0.0000 0.0000 0.0000 -33130.2653 0.0000 -33130.2653 -33130.2653 0.0000 -7485.9083 -7250.0618 104270.9078 -7485.9083 -7250.0618 LINE MINIMIZER BRACKET: DX 0.000410101 4.99648e-06 DU -8.61825 0.00065355 DUDX -41718.5 -163.824 346.536 LINE MINIMIZER REDUCING GRADIENT FROM 125900 TO 125.9 PRESSURE: 476 -7513.98 293.247 307.161 293.247 -7130.83 484.056 307.161 484.056 -7446.34 GPRESSURE: 476 -7323.92 253.179 230.241 300.643 -6949.1 457.657 270.522 392.199 -7299.46 ENERGY: 476 1149.3819 887.6672 351.4312 0.0000 -38911.1563 3345.4943 0.0000 0.0000 0.0000 -33177.1817 0.0000 -33177.1817 -33177.1817 0.0000 -7363.7185 -7190.8286 104270.9078 -7363.7185 -7190.8286 PRESSURE: 477 -7488.3 301.855 304.335 301.855 -7010.43 439.378 304.335 439.378 -7344.7 GPRESSURE: 477 -7320.85 230.59 230.029 291.181 -6847.9 447.396 271.043 376.664 -7222.99 ENERGY: 477 1148.7268 887.6295 351.2782 0.0000 -38966.1006 3375.5578 0.0000 0.0000 0.0000 -33202.9083 0.0000 -33202.9083 -33202.9083 0.0000 -7281.1429 -7130.5786 104270.9078 -7281.1429 -7130.5786 PRESSURE: 478 -7549.74 325.667 300.716 325.667 -6888.95 356.203 300.716 356.203 -7262.08 GPRESSURE: 478 -7308.58 190.015 226.043 276.11 -6644.16 429.047 270.039 344.898 -7064.26 ENERGY: 478 1189.1080 904.6135 351.0238 0.0000 -39078.7235 3443.3441 0.0000 0.0000 0.0000 -33190.6341 0.0000 -33190.6341 -33190.6341 0.0000 -7233.5901 -7005.6662 104270.9078 -7233.5901 -7005.6662 LINE MINIMIZER BRACKET: DX 0.000456953 0.000913906 DU -25.7266 12.2742 DUDX -79449.6 -33113 60234.4 PRESSURE: 479 -7492.89 309.327 302.635 309.327 -6949.15 408.862 302.635 408.862 -7296.98 GPRESSURE: 479 -7317.54 215.441 229.1 285.238 -6775.74 440.565 270.951 365.496 -7167.46 ENERGY: 479 1156.7221 891.0673 351.1805 0.0000 -39005.7514 3398.4724 0.0000 0.0000 0.0000 -33208.3092 0.0000 -33208.3092 -33208.3092 0.0000 -7246.3400 -7086.9141 104270.9078 -7246.3400 -7086.9141 LINE MINIMIZER BRACKET: DX 0.000325095 0.000588811 DU -5.40083 17.6751 DUDX -33113 -77.0021 60234.4 LINE MINIMIZER REDUCING GRADIENT FROM 112807 TO 112.807 PRESSURE: 480 -7417.2 292.915 299.61 292.915 -6877.42 371.869 299.61 371.869 -7190.17 GPRESSURE: 480 -7287.83 215.554 237.779 281.776 -6758.4 385.163 280.648 321.915 -7109.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 1147.0180 881.6439 351.0140 0.0000 -39057.7076 3425.0931 0.0000 0.0000 0.0000 -33252.9386 0.0000 -33252.9386 -33252.9386 0.0000 -7161.5927 -7051.9132 104270.9078 -7161.5927 -7051.9132 PRESSURE: 481 -7376.88 276.235 294.432 276.235 -6840.55 334.065 294.432 334.065 -7115.59 GPRESSURE: 481 -7257.17 215.625 245.45 277.847 -6741.86 329.703 289.786 278.373 -7050.29 ENERGY: 481 1147.2310 877.7729 350.8530 0.0000 -39110.3668 3453.7294 0.0000 0.0000 0.0000 -33280.7805 0.0000 -33280.7805 -33280.7805 0.0000 -7111.0076 -7016.4396 104270.9078 -7111.0076 -7016.4396 PRESSURE: 482 -7402.82 242.518 278.566 242.518 -6869.24 255.922 278.566 255.922 -7061.84 GPRESSURE: 482 -7191.35 215.918 257.772 268.67 -6709.6 218.263 306.375 190.938 -6927.36 ENERGY: 482 1177.9013 886.8975 350.5528 0.0000 -39217.7097 3517.4006 0.0000 0.0000 0.0000 -33284.9574 0.0000 -33284.9574 -33284.9574 0.0000 -7111.3001 -6942.7703 104270.9078 -7111.3001 -6942.7703 PRESSURE: 483 -7882.5 176.939 231.228 176.939 -7319.65 87.0802 231.228 87.0802 -7328.74 GPRESSURE: 483 -7029.42 219.03 268.908 245.765 -6635.7 -11.0901 330.807 9.94465 -6656.44 ENERGY: 483 1368.3096 973.4474 350.1212 0.0000 -39440.1161 3673.7204 0.0000 0.0000 0.0000 -33074.5174 0.0000 -33074.5174 -33074.5174 0.0000 -7510.2962 -6773.8539 104270.9078 -7510.2962 -6773.8539 LINE MINIMIZER BRACKET: DX 0.000939056 0.00187811 DU -4.17689 210.44 DUDX -41248.2 32888.4 194932 PRESSURE: 484 -7373.81 257.352 286.396 257.352 -6839.97 290.777 286.396 290.777 -7069.97 GPRESSURE: 484 -7221.18 215.708 252.867 272.885 -6723.81 267.475 299.378 229.557 -6982.34 ENERGY: 484 1159.3579 880.0922 350.6807 0.0000 -39170.1049 3488.2718 0.0000 0.0000 0.0000 -33291.7023 0.0000 -33291.7023 -33291.7023 0.0000 -7094.5818 -6975.7753 104270.9078 -7094.5818 -6975.7753 LINE MINIMIZER BRACKET: DX 0.000525464 0.000413592 DU -10.9217 6.74486 DUDX -41248.2 -179.407 32888.4 PRESSURE: 485 -7375.46 255.871 285.675 255.871 -6841.72 287.325 285.675 287.325 -7068.04 GPRESSURE: 485 -7218.25 215.728 253.401 272.48 -6722.39 262.565 300.106 225.706 -6976.89 ENERGY: 485 1160.8523 880.5748 350.6676 0.0000 -39174.8403 3491.1062 0.0000 0.0000 0.0000 -33291.6395 0.0000 -33291.6395 -33291.6395 0.0000 -7095.0727 -6972.5100 104270.9078 -7095.0727 -6972.5100 LINE MINIMIZER BRACKET: DX 0.000525464 4.13592e-05 DU -10.9217 0.062786 DUDX -41248.2 -179.407 3095.35 PRESSURE: 486 -7373.97 257.201 286.324 257.201 -6840.13 290.43 286.324 290.43 -7069.76 GPRESSURE: 486 -7220.89 215.707 252.92 272.841 -6723.67 266.981 299.45 229.17 -6981.79 ENERGY: 486 1159.5038 880.1385 350.6794 0.0000 -39170.5781 3488.5544 0.0000 0.0000 0.0000 -33291.7020 0.0000 -33291.7020 -33291.7020 0.0000 -7094.6186 -6975.4486 104270.9078 -7094.6186 -6975.4486 LINE MINIMIZER BRACKET: DX 0.000525464 4.13592e-06 DU -10.9217 0.000297673 DUDX -41248.2 -179.407 147.745 LINE MINIMIZER REDUCING GRADIENT FROM 118350 TO 118.35 PRESSURE: 487 -7331.83 221.859 306.528 221.859 -6810.01 262.967 306.528 262.967 -7029.96 GPRESSURE: 487 -7085.11 229.234 278.577 258.677 -6669.27 221.748 298.864 209.154 -6873.31 ENERGY: 487 1158.6657 872.3880 350.4436 0.0000 -39282.9804 3542.9354 0.0000 0.0000 0.0000 -33358.5477 0.0000 -33358.5477 -33358.5477 0.0000 -7057.2645 -6875.8979 104270.9078 -7057.2645 -6875.8979 PRESSURE: 488 -7434.87 191.891 318.617 191.891 -6909.21 226.201 318.617 226.201 -7133.31 GPRESSURE: 488 -6940.64 243.786 298.095 243.71 -6602.43 174.143 293.059 186.043 -6764.75 ENERGY: 488 1200.2084 893.2744 350.3483 0.0000 -39397.9234 3606.7413 0.0000 0.0000 0.0000 -33347.3509 0.0000 -33347.3509 -33347.3509 0.0000 -7159.1306 -6769.2709 104270.9078 -7159.1306 -6769.2709 LINE MINIMIZER BRACKET: DX 0.000889159 0.000889159 DU -66.8457 11.1968 DUDX -118350 -31731.9 57489.7 PRESSURE: 489 -7352.04 210.434 311.767 210.434 -6830.79 250.962 311.767 250.962 -7050.69 GPRESSURE: 489 -7034.55 234.282 286.301 253.384 -6646.89 205.054 297.445 201.322 -6834.61 ENERGY: 489 1168.6069 876.5591 350.3930 0.0000 -39323.8348 3564.6438 0.0000 0.0000 0.0000 -33363.6321 0.0000 -33363.6321 -33363.6321 0.0000 -7077.8383 -6838.6810 104270.9078 -7077.8383 -6838.6810 LINE MINIMIZER BRACKET: DX 0.000318275 0.000570884 DU -5.08446 16.2812 DUDX -31731.9 -184.988 57489.7 PRESSURE: 490 -7357.63 208.469 312.603 208.469 -6836.27 248.693 312.603 248.693 -7056.35 GPRESSURE: 490 -7025.36 235.21 287.605 252.431 -6642.7 202.039 297.121 199.885 -6827.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 1170.9670 877.6966 350.3858 0.0000 -39331.1992 3568.6682 0.0000 0.0000 0.0000 -33363.4816 0.0000 -33363.4816 -33363.4816 0.0000 -7083.4193 -6831.9117 104270.9078 -7083.4193 -6831.9117 LINE MINIMIZER BRACKET: DX 0.000318275 5.70884e-05 DU -5.08446 0.150519 DUDX -31731.9 -184.988 5514.74 PRESSURE: 491 -7352.57 210.235 311.858 210.235 -6831.31 250.738 311.858 250.738 -7051.24 GPRESSURE: 491 -7033.64 234.374 286.438 253.287 -6646.47 204.754 297.419 201.18 -6833.92 ENERGY: 491 1168.8350 876.6675 350.3922 0.0000 -39324.5716 3565.0444 0.0000 0.0000 0.0000 -33363.6325 0.0000 -33363.6325 -33363.6325 0.0000 -7078.3745 -6838.0093 104270.9078 -7078.3745 -6838.0093 LINE MINIMIZER BRACKET: DX 5.70884e-06 5.13796e-05 DU -0.000355665 0.150874 DUDX -184.988 384.358 5514.74 LINE MINIMIZER REDUCING GRADIENT FROM 99988.5 TO 99.9885 PRESSURE: 492 -7301.75 206.154 288.453 206.154 -6725.66 220.528 288.453 220.528 -6988.92 GPRESSURE: 492 -7032.46 211.581 265.97 229.466 -6573.5 200.316 275.128 192.084 -6810.61 ENERGY: 492 1162.8830 869.6987 350.1023 0.0000 -39371.1560 3586.9644 0.0000 0.0000 0.0000 -33401.5075 0.0000 -33401.5075 -33401.5075 0.0000 -7005.4434 -6805.5211 104270.9078 -7005.4434 -6805.5211 PRESSURE: 493 -7281.56 202.427 264.337 202.427 -6649.94 191.191 264.337 191.191 -6956.01 GPRESSURE: 493 -7028.88 188.849 244.915 205.868 -6499.42 196.22 252.317 183.113 -6786.82 ENERGY: 493 1167.8757 868.6836 349.8427 0.0000 -39418.2495 3610.9894 0.0000 0.0000 0.0000 -33420.8581 0.0000 -33420.8581 -33420.8581 0.0000 -6962.5057 -6771.7072 104270.9078 -6962.5057 -6771.7072 PRESSURE: 494 -7331.29 196.372 213.791 196.372 -6587.57 134.423 213.791 134.423 -6977.01 GPRESSURE: 494 -7012.54 143.867 200.393 159.338 -6346.93 188.219 204.091 164.799 -6736.82 ENERGY: 494 1210.4840 884.6101 349.4281 0.0000 -39513.8949 3665.7504 0.0000 0.0000 0.0000 -33403.6223 0.0000 -33403.6223 -33403.6223 0.0000 -6965.2926 -6698.7622 104270.9078 -6965.2926 -6698.7622 LINE MINIMIZER BRACKET: DX 0.000471443 0.000942887 DU -19.3506 17.2358 DUDX -60697.3 -21355.3 58142.5 PRESSURE: 495 -7283.14 200.607 251.01 200.607 -6621.41 175.694 251.01 175.694 -6950.33 GPRESSURE: 495 -7025.7 176.661 233.246 193.255 -6458.88 194.09 239.698 178.279 -6773.71 ENERGY: 495 1175.0764 870.6142 349.7166 0.0000 -39443.8136 3624.8381 0.0000 0.0000 0.0000 -33423.5683 0.0000 -33423.5683 -33423.5683 0.0000 -6951.6292 -6752.7636 104270.9078 -6951.6292 -6752.7636 LINE MINIMIZER BRACKET: DX 0.000254012 0.000688874 DU -2.71025 19.9461 DUDX -21355.3 -80.473 58142.5 LINE MINIMIZER REDUCING GRADIENT FROM 93271 TO 93.271 PRESSURE: 496 -7171.27 181.776 229.204 181.776 -6558.85 147.389 229.204 147.389 -6862.8 GPRESSURE: 496 -6997.44 176.826 228.345 186.869 -6434.17 169.917 231.277 159.133 -6755.31 ENERGY: 496 1169.0059 863.4611 349.2249 0.0000 -39486.2835 3644.3001 0.0000 0.0000 0.0000 -33460.2914 0.0000 -33460.2914 -33460.2914 0.0000 -6864.3081 -6728.9715 104270.9078 -6864.3081 -6728.9715 PRESSURE: 497 -7086.65 163.764 207.378 163.764 -6522.83 117.889 207.378 117.889 -6802.08 GPRESSURE: 497 -6967.04 177.353 223.761 180.384 -6406.82 145.287 222.888 139.4 -6737.3 ENERGY: 497 1171.8259 860.7000 348.7668 0.0000 -39529.1916 3665.6305 0.0000 0.0000 0.0000 -33482.2684 0.0000 -33482.2684 -33482.2684 0.0000 -6803.8552 -6703.7215 104270.9078 -6803.8552 -6703.7215 PRESSURE: 498 -6998.25 130.803 164.196 130.803 -6531.09 55.2088 164.196 55.2088 -6761.12 GPRESSURE: 498 -6899.36 179.52 215.346 166.977 -6344.24 94.452 205.995 97.9541 -6702.42 ENERGY: 498 1204.7255 868.2832 347.9651 0.0000 -39616.3916 3714.0997 0.0000 0.0000 0.0000 -33481.3182 0.0000 -33481.3182 -33481.3182 0.0000 -6763.4866 -6648.6758 104270.9078 -6763.4866 -6648.6758 LINE MINIMIZER BRACKET: DX 0.000472109 0.000944219 DU -21.977 0.950215 DUDX -62219.1 -30854.6 33257.7 PRESSURE: 499 -7030.51 147.24 186.378 147.24 -6513.45 88.1851 186.378 88.1851 -6768.93 GPRESSURE: 499 -6935.51 178.21 219.608 173.968 -6377.88 120.972 214.774 119.702 -6720.31 ENERGY: 499 1183.1578 862.1964 348.3585 0.0000 -39571.1898 3688.1136 0.0000 0.0000 0.0000 -33489.3636 0.0000 -33489.3636 -33489.3636 0.0000 -6770.9628 -6677.9009 104270.9078 -6770.9628 -6677.9009 LINE MINIMIZER BRACKET: DX 0.000457197 0.000487021 DU -7.09521 8.04543 DUDX -30854.6 -77.6493 33257.7 LINE MINIMIZER REDUCING GRADIENT FROM 106812 TO 106.812 PRESSURE: 500 -6999.63 135.078 175.116 135.078 -6486.91 84.1786 175.116 84.1786 -6712.55 GPRESSURE: 500 -6879.28 179.412 206.318 165.922 -6360.71 103.336 194.786 116.467 -6652.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 1177.6835 859.9548 347.7491 0.0000 -39622.1906 3708.8490 0.0000 0.0000 0.0000 -33527.9543 0.0000 -33527.9543 -33527.9543 0.0000 -6733.0310 -6630.8083 104270.9078 -6733.0310 -6630.8083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 501 -6999.65 124.715 163.904 124.715 -6490.09 80.0614 163.904 80.0614 -6686.85 GPRESSURE: 501 -6819.35 180.932 193.434 157.751 -6341.29 85.5511 174.937 112.931 -6582.81 ENERGY: 501 1181.1576 861.9143 347.2015 0.0000 -39673.7396 3731.6695 0.0000 0.0000 0.0000 -33551.7967 0.0000 -33551.7967 -33551.7967 0.0000 -6725.5318 -6581.1524 104270.9078 -6725.5318 -6581.1524 PRESSURE: 502 -7090.59 110.127 143.053 110.127 -6586.56 71.4257 143.053 71.4257 -6727.34 GPRESSURE: 502 -6687.54 184.829 168.87 141.012 -6295.43 49.4774 135.714 104.81 -6437.75 ENERGY: 502 1215.6833 878.4418 346.3065 0.0000 -39778.5135 3783.8021 0.0000 0.0000 0.0000 -33554.2798 0.0000 -33554.2798 -33554.2798 0.0000 -6801.4963 -6473.5720 104270.9078 -6801.4963 -6473.5720 PRESSURE: 503 -7624.6 105.65 113.398 105.65 -7142.3 47.8399 113.398 47.8399 -7172.47 GPRESSURE: 503 -6368.22 193.225 122.016 103.468 -6167.59 -27.9852 56.9953 80.353 -6117.96 ENERGY: 503 1404.8796 961.5292 345.3889 0.0000 -39994.7684 3916.3236 0.0000 0.0000 0.0000 -33366.6472 0.0000 -33366.6472 -33366.6472 0.0000 -7313.1202 -6217.9263 104270.9078 -7313.1202 -6217.9263 LINE MINIMIZER BRACKET: DX 0.000859438 0.00171888 DU -2.48316 187.633 DUDX -38196.1 32937.4 189095 PRESSURE: 504 -7033.9 115.804 152.314 115.804 -6527.28 75.5108 152.314 75.5108 -6693.53 GPRESSURE: 504 -6750.21 182.938 180.016 148.81 -6317.78 66.1847 153.711 108.764 -6505.44 ENERGY: 504 1195.1594 868.7587 346.6836 0.0000 -39730.0758 3758.7399 0.0000 0.0000 0.0000 -33560.7341 0.0000 -33560.7341 -33560.7341 0.0000 -6751.5699 -6524.4769 104270.9078 -6751.5699 -6524.4769 LINE MINIMIZER BRACKET: DX 0.000464374 0.000395064 DU -8.93746 6.4543 DUDX -38196.1 -180.421 32937.4 PRESSURE: 505 -7038.45 115.158 151.362 115.158 -6532.07 75.1035 151.362 75.1035 -6695.75 GPRESSURE: 505 -6744.12 183.121 178.893 148.04 -6315.65 64.5157 151.913 108.379 -6498.75 ENERGY: 505 1196.8511 869.5675 346.6432 0.0000 -39734.8998 3761.1610 0.0000 0.0000 0.0000 -33560.6770 0.0000 -33560.6770 -33560.6770 0.0000 -6755.4216 -6519.5074 104270.9078 -6755.4216 -6519.5074 LINE MINIMIZER BRACKET: DX 0.000464374 3.95064e-05 DU -8.93746 0.0570796 DUDX -38196.1 -180.421 3096.26 PRESSURE: 506 -7034.35 115.739 152.219 115.739 -6527.75 75.4719 152.219 75.4719 -6693.74 GPRESSURE: 506 -6749.61 182.957 179.904 148.734 -6317.56 66.0195 153.533 108.728 -6504.77 ENERGY: 506 1195.3250 868.8380 346.6796 0.0000 -39730.5581 3758.9812 0.0000 0.0000 0.0000 -33560.7344 0.0000 -33560.7344 -33560.7344 0.0000 -6751.9442 -6523.9817 104270.9078 -6751.9442 -6523.9817 LINE MINIMIZER BRACKET: DX 3.95064e-06 3.55558e-05 DU -0.000248643 0.0573282 DUDX -180.421 146.91 3096.26 LINE MINIMIZER REDUCING GRADIENT FROM 111806 TO 111.806 PRESSURE: 507 -6974.15 153.318 123.117 153.318 -6418.08 58.8414 123.117 58.8414 -6622.06 GPRESSURE: 507 -6674.51 184.042 128.897 149.498 -6213.54 43.1775 106.232 79.8574 -6380.96 ENERGY: 507 1188.3052 872.7952 345.7441 0.0000 -39831.6773 3806.1686 0.0000 0.0000 0.0000 -33618.6641 0.0000 -33618.6641 -33618.6641 0.0000 -6671.4294 -6423.0038 104270.9078 -6671.4294 -6423.0038 PRESSURE: 508 -7047.94 188.322 93.7824 188.322 -6448.1 47.8746 93.7824 47.8746 -6673.15 GPRESSURE: 508 -6586.7 184.08 77.9624 148.352 -6109.39 21.4111 59.9368 53.4208 -6242.22 ENERGY: 508 1220.8168 898.9896 345.0823 0.0000 -39934.9775 3862.7637 0.0000 0.0000 0.0000 -33607.3250 0.0000 -33607.3250 -33607.3250 0.0000 -6723.0638 -6312.7681 104270.9078 -6723.0638 -6312.7681 LINE MINIMIZER BRACKET: DX 0.000827164 0.000827164 DU -57.9298 11.3391 DUDX -111806 -28319.7 56000.4 PRESSURE: 509 -6984.16 165.389 113.233 165.389 -6412.68 54.5233 113.233 54.5233 -6625.68 GPRESSURE: 509 -6646.49 184.23 111.76 149.385 -6178.62 35.7522 90.5596 70.7276 -6335.96 ENERGY: 509 1194.8565 879.1142 345.4893 0.0000 -39866.2435 3824.1566 0.0000 0.0000 0.0000 -33622.6269 0.0000 -33622.6269 -33622.6269 0.0000 -6674.1739 -6387.0242 104270.9078 -6674.1739 -6387.0242 LINE MINIMIZER BRACKET: DX 0.000278683 0.000548481 DU -3.96279 15.3019 DUDX -28319.7 -92.0352 56000.4 LINE MINIMIZER REDUCING GRADIENT FROM 88689 TO 88.689 PRESSURE: 510 -6817.78 186.238 111.688 186.238 -6285.36 52.9907 111.688 52.9907 -6510.19 GPRESSURE: 510 -6608.54 205.831 108.644 169.979 -6122.68 57.7131 84.5762 79.0058 -6324.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 1183.6651 874.3185 345.2242 0.0000 -39900.7955 3842.0329 0.0000 0.0000 0.0000 -33655.5548 0.0000 -33655.5548 -33655.5548 0.0000 -6537.7771 -6351.9523 104270.9078 -6537.7771 -6351.9523 PRESSURE: 511 -6679.2 206.628 110.228 206.628 -6184.97 51.5752 110.228 51.5752 -6419.55 GPRESSURE: 511 -6568.91 226.949 105.725 189.801 -6065.66 79.5369 78.6156 87.4682 -6310.5 ENERGY: 511 1181.4477 873.7203 345.0016 0.0000 -39935.7465 3861.7148 0.0000 0.0000 0.0000 -33673.8622 0.0000 -33673.8622 -33673.8622 0.0000 -6427.9033 -6315.0221 104270.9078 -6427.9033 -6315.0221 PRESSURE: 512 -6484.87 246.429 107.647 246.429 -6064.15 49.5076 107.647 49.5076 -6312.04 GPRESSURE: 512 -6483.75 267.423 100.408 226.827 -5947.93 122.864 66.5675 104.838 -6273.07 ENERGY: 512 1203.5025 885.1884 344.6902 0.0000 -40006.8204 3906.6680 0.0000 0.0000 0.0000 -33666.7712 0.0000 -33666.7712 -33666.7712 0.0000 -6287.0209 -6234.9191 104270.9078 -6287.0209 -6234.9191 LINE MINIMIZER BRACKET: DX 0.000454193 0.000908386 DU -18.3073 7.09097 DUDX -56381.7 -24256.7 39891.3 PRESSURE: 513 -6592.68 221.8 109.205 221.8 -6126.74 50.6424 109.205 50.6424 -6367.37 GPRESSURE: 513 -6537.63 242.545 103.648 204.223 -6021.69 95.9687 74.1012 93.9709 -6297.83 ENERGY: 513 1185.6582 876.0685 344.8624 0.0000 -39962.4429 3877.8293 0.0000 0.0000 0.0000 -33678.0245 0.0000 -33678.0245 -33678.0245 0.0000 -6362.2644 -6285.7189 104270.9078 -6362.2644 -6285.7189 LINE MINIMIZER BRACKET: DX 0.000343614 0.000564772 DU -4.16237 11.2533 DUDX -24256.7 -5.96269 39891.3 LINE MINIMIZER REDUCING GRADIENT FROM 96994.6 TO 96.9946 PRESSURE: 514 -6537.27 230.528 93.3891 230.528 -6042.35 72.7038 93.3891 72.7038 -6280 GPRESSURE: 514 -6512.15 248.93 91.8517 211.938 -5984.86 120.947 60.9408 119.488 -6259.84 ENERGY: 514 1178.6331 872.0363 344.4069 0.0000 -40001.9790 3894.5653 0.0000 0.0000 0.0000 -33712.3374 0.0000 -33712.3374 -33712.3374 0.0000 -6286.5424 -6252.2833 104270.9078 -6286.5424 -6252.2833 PRESSURE: 515 -6510.2 239.945 77.4675 239.945 -5986.1 94.6284 77.4675 94.6284 -6219.22 GPRESSURE: 515 -6484.14 255.288 80.33 219.421 -5946.4 145.551 47.8271 144.734 -6220.02 ENERGY: 515 1178.6285 872.4922 344.0070 0.0000 -40041.9234 3913.1732 0.0000 0.0000 0.0000 -33733.6226 0.0000 -33733.6226 -33733.6226 0.0000 -6238.5089 -6216.8524 104270.9078 -6238.5089 -6216.8524 PRESSURE: 516 -6541.01 261.125 45.6736 261.125 -5957.62 138.424 45.6736 138.424 -6177.69 GPRESSURE: 516 -6420.37 267.62 58.2105 233.283 -5864.21 193.976 21.8406 194.699 -6134.89 ENERGY: 516 1199.9963 886.8490 343.3815 0.0000 -40123.0737 3956.1207 0.0000 0.0000 0.0000 -33736.7262 0.0000 -33736.7262 -33736.7262 0.0000 -6225.4385 -6139.8255 104270.9078 -6225.4385 -6139.8255 PRESSURE: 517 -6938.65 313.136 -15.9307 313.136 -6232.78 226.157 -15.9307 226.157 -6414.73 GPRESSURE: 517 -6256.58 287.493 18.0044 252.464 -5674.26 288.302 -29.0321 292.994 -5939.86 ENERGY: 517 1333.3219 968.8641 342.8630 0.0000 -40290.4077 4066.2982 0.0000 0.0000 0.0000 -33579.0605 0.0000 -33579.0605 -33579.0605 0.0000 -6528.7186 -5956.9024 104270.9078 -6528.7186 -5956.9024 LINE MINIMIZER BRACKET: DX 0.000841195 0.00168239 DU -3.10359 157.666 DUDX -35084.8 27964.6 161632 PRESSURE: 518 -6513.45 251.364 59.6514 251.364 -5956.43 119.066 59.6514 119.066 -6182.88 GPRESSURE: 518 -6449.85 262.262 67.7924 227.379 -5901.43 172.696 33.242 172.701 -6173.42 ENERGY: 518 1187.0018 878.3002 343.6285 0.0000 -40087.0193 3936.1948 0.0000 0.0000 0.0000 -33741.8939 0.0000 -33741.8939 -33741.8939 0.0000 -6217.5881 -6174.8987 104270.9078 -6217.5881 -6174.8987 LINE MINIMIZER BRACKET: DX 0.000469621 0.000371574 DU -8.27131 5.16772 DUDX -35084.8 -93.1461 27964.6 LINE MINIMIZER REDUCING GRADIENT FROM 95334.3 TO 95.3343 PRESSURE: 519 -6603.79 258.509 14.9435 258.509 -5990.4 135.75 14.9435 135.75 -6249.95 GPRESSURE: 519 -6430 246.079 38.7771 222.681 -5874.72 148.978 13.389 165.5 -6110.01 ENERGY: 519 1190.3909 884.5407 342.5282 0.0000 -40179.0901 3970.9056 0.0000 0.0000 0.0000 -33790.7247 0.0000 -33790.7247 -33790.7247 0.0000 -6281.3830 -6138.2425 104270.9078 -6281.3830 -6138.2425 PRESSURE: 520 -6815.05 267.826 -28.3329 267.826 -6137.02 152.153 -28.3329 152.153 -6431.01 GPRESSURE: 520 -6407.49 228.309 8.1628 216.002 -5839.06 127.441 -8.05401 160.53 -6041.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 1230.4853 909.7158 341.7322 0.0000 -40272.6740 4013.1451 0.0000 0.0000 0.0000 -33777.5955 0.0000 -33777.5955 -33777.5955 0.0000 -6461.0267 -6095.9726 104270.9078 -6461.0267 -6095.9726 LINE MINIMIZER BRACKET: DX 0.000834367 0.000834367 DU -48.8308 13.1292 DUDX -95334.3 -21577.2 53377.4 PRESSURE: 521 -6652.48 260.959 2.24438 260.959 -6021.29 140.507 2.24438 140.507 -6290.61 GPRESSURE: 521 -6423.82 241.146 30.0784 220.993 -5865.4 142.515 7.34048 163.826 -6090.74 ENERGY: 521 1198.1843 889.8712 342.2674 0.0000 -40205.9945 3982.3285 0.0000 0.0000 0.0000 -33793.3432 0.0000 -33793.3432 -33793.3432 0.0000 -6321.4610 -6126.6518 104270.9078 -6321.4610 -6126.6518 LINE MINIMIZER BRACKET: DX 0.000241249 0.000593118 DU -2.6185 15.7477 DUDX -21577.2 -69.1416 53377.4 LINE MINIMIZER REDUCING GRADIENT FROM 81270.1 TO 81.2701 PRESSURE: 522 -6587.36 272.89 1.46496 272.89 -5992.89 155.309 1.46496 155.309 -6283.09 GPRESSURE: 522 -6403.69 250.417 30.8421 229.841 -5849.42 156.809 2.51452 182.407 -6104.45 ENERGY: 522 1195.9539 885.5618 341.8732 0.0000 -40240.5349 3994.1444 0.0000 0.0000 0.0000 -33823.0016 0.0000 -33823.0016 -33823.0016 0.0000 -6287.7832 -6119.1890 104270.9078 -6287.7832 -6119.1890 PRESSURE: 523 -6545.79 284.876 0.253261 284.876 -5989.1 170.053 0.253261 170.053 -6300.51 GPRESSURE: 523 -6381.5 259.322 31.2069 238.476 -5831.43 171.31 -2.55989 201.4 -6116.27 ENERGY: 523 1201.2454 884.7840 341.5090 0.0000 -40275.3506 4007.5456 0.0000 0.0000 0.0000 -33840.2666 0.0000 -33840.2666 -33840.2666 0.0000 -6278.4685 -6109.7328 104270.9078 -6278.4685 -6109.7328 PRESSURE: 524 -6533.29 309.333 -3.56569 309.333 -6054.88 199.325 -3.56569 199.325 -6409.93 GPRESSURE: 524 -6330.75 275.782 30.6227 254.98 -5788.86 200.84 -13.4213 240.451 -6134.04 ENERGY: 524 1234.5369 893.8196 340.8797 0.0000 -40345.8189 4039.2136 0.0000 0.0000 0.0000 -33837.3692 0.0000 -33837.3692 -33837.3692 0.0000 -6332.7020 -6084.5511 104270.9078 -6332.7020 -6084.5511 LINE MINIMIZER BRACKET: DX 0.000440855 0.000881709 DU -17.2649 2.89732 DUDX -53210.1 -25072.4 31800.8 PRESSURE: 525 -6528.66 295.598 -1.23627 295.598 -6006.1 182.993 -1.23627 182.993 -6336.66 GPRESSURE: 525 -6360.13 266.858 31.136 245.927 -5813.69 184.244 -7.28147 218.464 -6125.13 ENERGY: 525 1212.2091 887.0377 341.2138 0.0000 -40306.3609 4020.7350 0.0000 0.0000 0.0000 -33845.1653 0.0000 -33845.1653 -33845.1653 0.0000 -6290.4716 -6099.6476 104270.9078 -6290.4716 -6099.6476 LINE MINIMIZER BRACKET: DX 0.000389771 0.000491939 DU -4.89871 7.79603 DUDX -25072.4 -57.4796 31800.8 LINE MINIMIZER REDUCING GRADIENT FROM 88506.5 TO 88.5065 PRESSURE: 526 -6463.44 288.418 -10.8516 288.418 -5935.08 213.707 -10.8516 213.707 -6269.93 GPRESSURE: 526 -6358.18 259.576 14.9357 244.089 -5806.74 214.374 -20.0857 257.094 -6136.85 ENERGY: 526 1204.9234 881.5585 340.7260 0.0000 -40334.2367 4031.3576 0.0000 0.0000 0.0000 -33875.6711 0.0000 -33875.6711 -33875.6711 0.0000 -6222.8200 -6100.5909 104270.9078 -6222.8200 -6100.5909 PRESSURE: 527 -6423.83 282.313 -20.4196 282.313 -5888.35 244.135 -20.4196 244.135 -6229.86 GPRESSURE: 527 -6353.74 252.063 -1.42181 241.841 -5796.7 244.1 -33.2612 295.386 -6146.43 ENERGY: 527 1203.8693 880.0975 340.2791 0.0000 -40362.4198 4043.7252 0.0000 0.0000 0.0000 -33894.4486 0.0000 -33894.4486 -33894.4486 0.0000 -6180.6816 -6098.9586 104270.9078 -6180.6816 -6098.9586 PRESSURE: 528 -6420.75 273.448 -39.1287 273.448 -5867.69 304.081 -39.1287 304.081 -6229.81 GPRESSURE: 528 -6337.12 236.21 -34.5336 236.083 -5766.97 302.076 -60.4581 370.751 -6159.16 ENERGY: 528 1220.6142 889.1963 339.5162 0.0000 -40419.6895 4073.7513 0.0000 0.0000 0.0000 -33896.6115 0.0000 -33896.6115 -33896.6115 0.0000 -6172.7498 -6087.7490 104270.9078 -6172.7498 -6087.7490 PRESSURE: 529 -6714.58 268.709 -73.6768 268.709 -6116.27 421.854 -73.6768 421.854 -6550.87 GPRESSURE: 529 -6269.72 199.576 -102.898 218.515 -5664.31 412.189 -117.521 516.361 -6158.08 ENERGY: 529 1333.4892 954.8331 338.5530 0.0000 -40537.8409 4155.8687 0.0000 0.0000 0.0000 -33755.0968 0.0000 -33755.0968 -33755.0968 0.0000 -6460.5740 -6030.7029 104270.9078 -6460.5740 -6030.7029 LINE MINIMIZER BRACKET: DX 0.000822073 0.00164415 DU -2.16284 141.515 DUDX -31388.7 26317.2 147566 PRESSURE: 530 -6409.62 276.951 -30.6841 276.951 -5865.04 276.953 -30.6841 276.953 -6216.54 GPRESSURE: 530 -6345.99 243.594 -19.3869 238.945 -5782.11 275.955 -47.9395 336.682 -6154.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 1209.8588 883.0784 339.8408 0.0000 -40393.5044 4059.2208 0.0000 0.0000 0.0000 -33901.5055 0.0000 -33901.5055 -33901.5055 0.0000 -6163.7367 -6094.1651 104270.9078 -6163.7367 -6094.1651 LINE MINIMIZER BRACKET: DX 0.000448393 0.000373679 DU -7.05689 4.89406 DUDX -31388.7 -52.4249 26317.2 LINE MINIMIZER REDUCING GRADIENT FROM 86699.8 TO 86.6998 PRESSURE: 531 -6419.86 231.85 -64.9089 231.85 -5849.27 289.03 -64.9089 289.03 -6220.37 GPRESSURE: 531 -6348.17 196.928 -72.1858 221.481 -5805.27 272.529 -68.8459 340.733 -6137.88 ENERGY: 531 1202.7454 888.6240 338.3740 0.0000 -40455.9635 4084.1054 0.0000 0.0000 0.0000 -33942.1148 0.0000 -33942.1148 -33942.1148 0.0000 -6163.1652 -6097.1064 104270.9078 -6163.1652 -6097.1064 PRESSURE: 532 -6537.37 190.425 -96.6385 190.425 -5940.31 299.564 -96.6385 299.564 -6331.36 GPRESSURE: 532 -6344.36 149.187 -126.214 202.14 -5823.92 269.705 -91.6412 345.083 -6112.27 ENERGY: 532 1234.4183 910.2947 337.0816 0.0000 -40519.6819 4115.8371 0.0000 0.0000 0.0000 -33922.0502 0.0000 -33922.0502 -33922.0502 0.0000 -6269.6796 -6093.5156 104270.9078 -6269.6796 -6093.5156 LINE MINIMIZER BRACKET: DX 0.000816784 0.000816784 DU -40.6092 20.0646 DUDX -86699.8 -12685 62009.8 PRESSURE: 533 -6432.29 224.541 -70.5134 224.541 -5857.23 290.901 -70.5134 290.901 -6231.65 GPRESSURE: 533 -6347.93 188.88 -81.3057 218.324 -5808.79 271.996 -72.607 341.439 -6134.13 ENERGY: 533 1205.3918 891.1714 338.1413 0.0000 -40466.7176 4089.0187 0.0000 0.0000 0.0000 -33942.9944 0.0000 -33942.9944 -33942.9944 0.0000 -6173.7242 -6096.9477 104270.9078 -6173.7242 -6096.9477 LINE MINIMIZER BRACKET: DX 0.000139072 0.000677712 DU -0.879644 20.9442 DUDX -12685 -38.0214 62009.8 LINE MINIMIZER REDUCING GRADIENT FROM 60331 TO 60.331 PRESSURE: 534 -6414.97 229.718 -67.8042 229.718 -5870.46 288.435 -67.8042 288.435 -6246.92 GPRESSURE: 534 -6325.24 195.527 -84.2475 229.976 -5815.68 275.108 -77.9409 339.749 -6130.4 ENERGY: 534 1205.6475 890.4585 337.5319 0.0000 -40496.3504 4095.5739 0.0000 0.0000 0.0000 -33967.1386 0.0000 -33967.1386 -33967.1386 0.0000 -6177.4477 -6090.4404 104270.9078 -6177.4477 -6090.4404 PRESSURE: 535 -6415.92 235.149 -64.6842 235.149 -5902.6 285.938 -64.6842 285.938 -6281.22 GPRESSURE: 535 -6301.32 202.252 -87.1254 241.471 -5821.74 278.075 -83.0183 337.911 -6125.1 ENERGY: 535 1211.6926 892.1969 336.9461 0.0000 -40526.2239 4103.2105 0.0000 0.0000 0.0000 -33982.1778 0.0000 -33982.1778 -33982.1778 0.0000 -6199.9126 -6082.7186 104270.9078 -6199.9126 -6082.7186 PRESSURE: 536 -6471.91 246.601 -57.1962 246.601 -6023.22 281.049 -57.1962 281.049 -6406.34 GPRESSURE: 536 -6249.13 215.731 -92.7467 263.835 -5830.77 283.507 -92.4487 333.749 -6109.1 ENERGY: 536 1241.2330 902.9935 335.8494 0.0000 -40586.5956 4121.7784 0.0000 0.0000 0.0000 -33984.7413 0.0000 -33984.7413 -33984.7413 0.0000 -6300.4889 -6063.0012 104270.9078 -6300.4889 -6063.0012 PRESSURE: 537 -6799.23 271.255 -36.5438 271.255 -6489.52 273.859 -36.5438 273.859 -6883.91 GPRESSURE: 537 -6126.87 242.124 -103.327 305.664 -5834.8 292.784 -108.283 323.942 -6055.57 ENERGY: 537 1371.6774 953.6000 333.9808 0.0000 -40710.0645 4172.6105 0.0000 0.0000 0.0000 -33878.1957 0.0000 -33878.1957 -33878.1957 0.0000 -6724.2218 -6005.7476 104270.9078 -6724.2218 -6005.7476 LINE MINIMIZER BRACKET: DX 0.0009515 0.001903 DU -2.56357 106.546 DUDX -21982.7 16624.2 95976.8 PRESSURE: 538 -6438.98 241.543 -60.6177 241.543 -5962.09 283.122 -60.6177 283.122 -6343.2 GPRESSURE: 538 -6272.29 209.893 -90.3379 254.278 -5827.37 281.26 -88.4974 335.628 -6116.82 ENERGY: 538 1225.6589 897.1550 336.3087 0.0000 -40560.5082 4113.2456 0.0000 0.0000 0.0000 -33988.1401 0.0000 -33988.1401 -33988.1401 0.0000 -6248.0898 -6072.1586 104270.9078 -6248.0898 -6072.1586 LINE MINIMIZER BRACKET: DX 0.0005421 0.0004094 DU -5.96231 3.39875 DUDX -21982.7 -40.6706 16624.2 LINE MINIMIZER REDUCING GRADIENT FROM 92564.8 TO 92.5648 PRESSURE: 539 -6467.14 254.895 -59.4832 254.895 -5975.54 294.874 -59.4832 294.874 -6323.37 GPRESSURE: 539 -6266.96 227.841 -104.938 268.203 -5804.99 296.958 -108.754 339.008 -6114.67 ENERGY: 539 1224.6627 898.0931 335.7029 0.0000 -40624.7836 4129.8250 0.0000 0.0000 0.0000 -34036.4998 0.0000 -34036.4998 -34036.4998 0.0000 -6255.3525 -6062.2075 104270.9078 -6255.3525 -6062.2075 PRESSURE: 540 -6602.06 267.211 -58.0013 267.211 -6091.23 306.916 -58.0013 306.916 -6415.04 GPRESSURE: 540 -6246.92 243.449 -121.422 278.296 -5766.71 311.149 -128.985 340.555 -6106.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 1247.7788 913.1596 335.2496 0.0000 -40690.2918 4153.3871 0.0000 0.0000 0.0000 -34040.7167 0.0000 -34040.7167 -34040.7167 0.0000 -6369.4426 -6040.1838 104270.9078 -6369.4426 -6040.1838 PRESSURE: 541 -7188.47 285.638 -52.914 285.638 -6625.61 336.274 -52.914 336.274 -6933.72 GPRESSURE: 541 -6160.31 267.2 -160.911 286.753 -5636.81 334.332 -169.888 337.857 -6070.38 ENERGY: 541 1370.6996 985.8542 334.8660 0.0000 -40824.8606 4222.4496 0.0000 0.0000 0.0000 -33910.9913 0.0000 -33910.9913 -33910.9913 0.0000 -6915.9304 -5955.8323 104270.9078 -6915.9304 -5955.8323 LINE MINIMIZER BRACKET: DX 0.000758749 0.0015175 DU -4.21693 129.725 DUDX -34836 24007.7 149034 PRESSURE: 542 -6534.45 262.369 -58.687 262.369 -6031.96 301.89 -58.687 301.89 -6364.39 GPRESSURE: 542 -6256.85 237.386 -114.512 274.647 -5784.22 305.55 -120.795 340.125 -6110.82 ENERGY: 542 1235.4434 905.3337 335.4141 0.0000 -40663.5486 4142.9670 0.0000 0.0000 0.0000 -34044.3903 0.0000 -34044.3903 -34044.3903 0.0000 -6310.2678 -6050.6323 104270.9078 -6310.2678 -6050.6323 LINE MINIMIZER BRACKET: DX 0.00045069 0.000308059 DU -7.89053 3.6736 DUDX -34836 -82.6436 24007.7 LINE MINIMIZER REDUCING GRADIENT FROM 77763 TO 77.763 PRESSURE: 543 -6363.55 223.01 -74.5313 223.01 -5872.38 278.339 -74.5313 278.339 -6206.11 GPRESSURE: 543 -6270.22 213.202 -131.744 250.178 -5777.92 264.672 -109.151 288.96 -6098.92 ENERGY: 543 1217.8045 904.5868 335.2446 0.0000 -40699.7136 4159.4387 0.0000 0.0000 0.0000 -34082.6389 0.0000 -34082.6389 -34082.6389 0.0000 -6147.3485 -6049.0206 104270.9078 -6147.3485 -6049.0206 PRESSURE: 544 -6296.19 183.732 -90.4589 183.732 -5804.51 253.683 -90.4589 253.683 -6151.76 GPRESSURE: 544 -6278.68 190.689 -147.908 226.935 -5762.86 223.631 -96.2658 237.617 -6081.95 ENERGY: 544 1234.2524 916.5769 335.2357 0.0000 -40736.9315 4181.7574 0.0000 0.0000 0.0000 -34069.1090 0.0000 -34069.1090 -34069.1090 0.0000 -6084.1550 -6041.1629 104270.9078 -6084.1550 -6041.1629 LINE MINIMIZER BRACKET: DX 0.000825204 0.000825204 DU -38.2486 13.5299 DUDX -77763 -14976.1 47807.1 PRESSURE: 545 -6338.11 213.626 -78.3508 213.626 -5847.88 272.52 -78.3508 272.52 -6183.66 GPRESSURE: 545 -6272.72 207.672 -135.705 244.517 -5775.14 254.883 -106.19 276.71 -6095.31 ENERGY: 545 1218.6408 906.2906 335.2276 0.0000 -40708.5004 4164.2282 0.0000 0.0000 0.0000 -34084.1133 0.0000 -34084.1133 -34084.1133 0.0000 -6123.2160 -6047.7243 104270.9078 -6123.2160 -6047.7243 LINE MINIMIZER BRACKET: DX 0.000196965 0.000628239 DU -1.47435 15.0042 DUDX -14976.1 -12.3203 47807.1 LINE MINIMIZER REDUCING GRADIENT FROM 65617.7 TO 65.6177 PRESSURE: 546 -6249.78 222.843 -77.1378 222.843 -5782.7 259.249 -77.1378 259.249 -6121.37 GPRESSURE: 546 -6258.03 212.284 -133.528 248.274 -5771.48 251.209 -98.8823 268.349 -6069.27 ENERGY: 546 1211.6850 902.1861 335.0546 0.0000 -40726.1643 4168.6327 0.0000 0.0000 0.0000 -34108.6059 0.0000 -34108.6059 -34108.6059 0.0000 -6051.2839 -6032.9262 104270.9078 -6051.2839 -6032.9262 PRESSURE: 547 -6181.39 232.325 -76.0322 232.325 -5736.97 245.79 -76.0322 245.79 -6080.05 GPRESSURE: 547 -6241.42 217.053 -131.425 252.143 -5766.15 247.453 -91.5249 259.752 -6041.63 ENERGY: 547 1209.4518 900.6195 334.9173 0.0000 -40744.0566 4174.1758 0.0000 0.0000 0.0000 -34124.8922 0.0000 -34124.8922 -34124.8922 0.0000 -5999.4689 -6016.3994 104270.9078 -5999.4689 -6016.3994 PRESSURE: 548 -6104.19 251.927 -73.8853 251.927 -5703.3 218.536 -73.8853 218.536 -6060.16 GPRESSURE: 548 -6202.19 226.915 -127.354 260.081 -5750 239.694 -76.6349 241.863 -5981.27 ENERGY: 548 1219.1864 905.1041 334.7528 0.0000 -40780.4909 4188.7366 0.0000 0.0000 0.0000 -34132.7110 0.0000 -34132.7110 -34132.7110 0.0000 -5955.8838 -5977.8206 104270.9078 -5955.8838 -5977.8206 PRESSURE: 549 -6187.65 292.5 -68.101 292.5 -5864.4 163.813 -68.101 163.813 -6271.07 GPRESSURE: 549 -6098.54 247.076 -119.153 275.784 -5693.63 222.777 -45.9564 202.946 -5838.24 ENERGY: 549 1296.8814 944.4925 334.8757 0.0000 -40855.9528 4232.3162 0.0000 0.0000 0.0000 -34047.3869 0.0000 -34047.3869 -34047.3869 0.0000 -6107.7090 -5876.8033 104270.9078 -6107.7090 -5876.8033 LINE MINIMIZER BRACKET: DX 0.00087177 0.00174354 DU -7.81886 85.3241 DUDX -27919.2 10066.2 88541.6 PRESSURE: 550 -6116.81 246.663 -74.4732 246.663 -5704.72 225.768 -74.4732 225.768 -6057.24 GPRESSURE: 550 -6213.28 224.262 -128.429 257.955 -5754.98 241.779 -80.6039 246.684 -5997.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 1214.7625 902.9307 334.7818 0.0000 -40770.7638 4184.4306 0.0000 0.0000 0.0000 -34133.8582 0.0000 -34133.8582 -34133.8582 0.0000 -5959.5896 -5988.7089 104270.9078 -5959.5896 -5988.7089 LINE MINIMIZER BRACKET: DX 0.000641264 0.000230506 DU -8.96599 1.14713 DUDX -27919.2 -28.4813 10066.2 LINE MINIMIZER REDUCING GRADIENT FROM 89066.2 TO 89.0662 PRESSURE: 551 -6326.21 283.56 -71.024 283.56 -5823.09 226.809 -71.024 226.809 -6155.26 GPRESSURE: 551 -6244.56 247.037 -137.342 284.311 -5744.77 263.365 -84.3742 249.437 -6005.4 ENERGY: 551 1221.8792 903.5477 334.8275 0.0000 -40835.0707 4198.0858 0.0000 0.0000 0.0000 -34176.7304 0.0000 -34176.7304 -34176.7304 0.0000 -6101.5159 -5998.2461 104270.9078 -6101.5159 -5998.2461 PRESSURE: 552 -6643.61 319.521 -68.7535 319.521 -6040.87 227.861 -68.7535 227.861 -6363.7 GPRESSURE: 552 -6264.6 267.559 -147.732 307.217 -5718.37 284.732 -89.5221 250.938 -6002.01 ENERGY: 552 1256.9803 915.8410 335.0234 0.0000 -40900.6489 4218.4247 0.0000 0.0000 0.0000 -34174.3796 0.0000 -34174.3796 -34174.3796 0.0000 -6349.3917 -5994.9934 104270.9078 -6349.3917 -5994.9934 LINE MINIMIZER BRACKET: DX 0.000731199 0.000731199 DU -42.8723 2.3509 DUDX -89066.2 -27985.7 34752.4 PRESSURE: 553 -6455.22 299.87 -69.8868 299.87 -5908.59 227.287 -69.8868 227.287 -6235.1 GPRESSURE: 553 -6255.02 256.552 -141.812 295.049 -5735.04 273.017 -86.4974 250.297 -6005.31 ENERGY: 553 1234.1122 907.6083 334.8969 0.0000 -40864.3280 4206.3611 0.0000 0.0000 0.0000 -34181.3496 0.0000 -34181.3496 -34181.3496 0.0000 -6199.6387 -5998.4537 104270.9078 -6199.6387 -5998.4537 LINE MINIMIZER BRACKET: DX 0.000327926 0.000403273 DU -4.61913 6.97002 DUDX -27985.7 -114.637 34752.4 PRESSURE: 554 -6472.58 301.854 -69.7475 301.854 -5920.46 227.339 -69.7475 227.339 -6246.45 GPRESSURE: 554 -6256.13 257.684 -142.369 296.315 -5733.6 274.191 -86.765 250.377 -6005.14 ENERGY: 554 1236.0082 908.2705 334.9075 0.0000 -40867.9415 4207.4730 0.0000 0.0000 0.0000 -34181.2824 0.0000 -34181.2824 -34181.2824 0.0000 -6213.1643 -5998.2876 104270.9078 -6213.1643 -5998.2876 LINE MINIMIZER BRACKET: DX 0.000327926 4.03273e-05 DU -4.61913 0.0671747 DUDX -27985.7 -114.637 3340.37 PRESSURE: 555 -6456.94 300.067 -69.8766 300.067 -5909.76 227.288 -69.8766 227.288 -6236.22 GPRESSURE: 555 -6255.13 256.664 -141.871 295.176 -5734.89 273.129 -86.5275 250.301 -6005.29 ENERGY: 555 1234.2979 907.6729 334.8979 0.0000 -40864.6891 4206.4714 0.0000 0.0000 0.0000 -34181.3491 0.0000 -34181.3491 -34181.3491 0.0000 -6200.9765 -5998.4387 104270.9078 -6200.9765 -5998.4387 LINE MINIMIZER BRACKET: DX 0.000327926 4.03273e-06 DU -4.61913 0.000516508 DUDX -27985.7 -114.637 230.56 PRESSURE: 556 -6455.63 299.914 -69.8834 299.914 -5908.87 227.287 -69.8834 227.287 -6235.37 GPRESSURE: 556 -6255.04 256.576 -141.824 295.077 -5735.01 273.043 -86.5032 250.298 -6005.3 ENERGY: 556 1234.1559 907.6236 334.8971 0.0000 -40864.4137 4206.3871 0.0000 0.0000 0.0000 -34181.3500 0.0000 -34181.3500 -34181.3500 0.0000 -6199.9563 -5998.4522 104270.9078 -6199.9563 -5998.4522 LINE MINIMIZER BRACKET: DX 9.5235e-07 3.08038e-06 DU -0.000426706 0.000943214 DUDX -114.637 -33.1259 230.56 LINE MINIMIZER REDUCING GRADIENT FROM 68587.2 TO 68.5872 PRESSURE: 557 -6470.78 282.757 -68.6468 282.757 -5910.43 225.838 -68.6468 225.838 -6230.75 GPRESSURE: 557 -6281.34 253.102 -141.226 299.86 -5749.02 258.786 -75.8684 226.61 -6044.5 ENERGY: 557 1231.7804 903.8830 334.9169 0.0000 -40886.7612 4211.7132 0.0000 0.0000 0.0000 -34204.4678 0.0000 -34204.4678 -34204.4678 0.0000 -6203.9861 -6024.9530 104270.9078 -6203.9861 -6024.9530 PRESSURE: 558 -6507.73 265.807 -67.8224 265.807 -5934.23 224.201 -67.8224 224.201 -6248.4 GPRESSURE: 558 -6305.59 249.522 -140.765 304.366 -5760.97 244.993 -65.3232 202.878 -6082.44 ENERGY: 558 1236.0651 902.8204 334.9635 0.0000 -40909.3825 4218.2688 0.0000 0.0000 0.0000 -34217.2648 0.0000 -34217.2648 -34217.2648 0.0000 -6230.1185 -6049.6664 104270.9078 -6230.1185 -6049.6664 PRESSURE: 559 -6647.05 232.368 -67.0795 232.368 -6047.44 220.391 -67.0795 220.391 -6350.32 GPRESSURE: 559 -6347.57 241.931 -140.086 312.431 -5778.19 218.691 -44.4137 155.167 -6154.26 ENERGY: 559 1264.1964 908.8677 335.1445 0.0000 -40955.4399 4235.1809 0.0000 0.0000 0.0000 -34212.0504 0.0000 -34212.0504 -34212.0504 0.0000 -6348.2688 -6093.3390 104270.9078 -6348.2688 -6093.3390 LINE MINIMIZER BRACKET: DX 0.000412777 0.000825555 DU -12.797 5.21437 DUDX -43495.1 -18554.8 31173.9 PRESSURE: 560 -6549.52 253.3 -67.4398 253.3 -5966.3 222.879 -67.4398 222.879 -6276.05 GPRESSURE: 560 -6322.32 246.792 -140.499 307.559 -5768.47 235.006 -57.5163 185.14 -6109.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 1243.5319 903.7924 335.0169 0.0000 -40926.4383 4223.9764 0.0000 0.0000 0.0000 -34220.1207 0.0000 -34220.1207 -34220.1207 0.0000 -6263.9588 -6066.8948 104270.9078 -6263.9588 -6066.8948 LINE MINIMIZER BRACKET: DX 0.000307949 0.000517606 DU -2.85594 8.0703 DUDX -18554.8 -2.3222 31173.9 LINE MINIMIZER REDUCING GRADIENT FROM 67308.3 TO 67.3083 PRESSURE: 561 -6436.59 247.901 -72.5931 247.901 -5887.62 209.097 -72.5931 209.097 -6196.98 GPRESSURE: 561 -6302.01 240.908 -143.282 308.478 -5763.23 222.105 -55.7423 173.027 -6080.86 ENERGY: 561 1233.3835 898.7817 334.6744 0.0000 -40937.6137 4227.7921 0.0000 0.0000 0.0000 -34242.9820 0.0000 -34242.9820 -34242.9820 0.0000 -6173.7290 -6048.7014 104270.9078 -6173.7290 -6048.7014 PRESSURE: 562 -6344.92 242.987 -78.9164 242.987 -5828.55 195.464 -78.9164 195.464 -6140.17 GPRESSURE: 562 -6279.95 234.712 -146.451 308.895 -5755.85 209.35 -54.3426 160.772 -6050.98 ENERGY: 562 1228.2262 896.5666 334.3788 0.0000 -40949.0337 4232.7808 0.0000 0.0000 0.0000 -34257.0812 0.0000 -34257.0812 -34257.0812 0.0000 -6104.5427 -6028.9282 104270.9078 -6104.5427 -6028.9282 PRESSURE: 563 -6225.29 234.701 -94.7299 234.701 -5768.81 168.278 -94.7299 168.278 -6093.38 GPRESSURE: 563 -6230.39 221.53 -153.953 308.382 -5734.38 184.143 -52.6472 135.688 -5988.51 ENERGY: 563 1232.9935 900.5385 333.9331 0.0000 -40972.6334 4246.3808 0.0000 0.0000 0.0000 -34258.7875 0.0000 -34258.7875 -34258.7875 0.0000 -6029.1603 -5984.4274 104270.9078 -6029.1603 -5984.4274 PRESSURE: 564 -6238.56 222.35 -136.035 222.35 -5878.9 111.807 -136.035 111.807 -6266.19 GPRESSURE: 564 -6106.18 190.76 -172.677 300.742 -5660.46 134.353 -52.7527 82.452 -5849.66 ENERGY: 564 1305.1931 942.0526 333.6425 0.0000 -41022.7580 4288.9824 0.0000 0.0000 0.0000 -34152.8873 0.0000 -34152.8873 -34152.8873 0.0000 -6127.8840 -5872.0963 104270.9078 -6127.8840 -5872.0963 LINE MINIMIZER BRACKET: DX 0.000809269 0.00161854 DU -1.70636 105.9 DUDX -24005.7 19949.6 112085 PRESSURE: 565 -6268.88 238.211 -87.0897 238.211 -5786.26 180.571 -87.0897 180.571 -6103.5 GPRESSURE: 565 -6253.72 227.631 -150.376 308.847 -5745.28 195.483 -53.2382 147.12 -6017.23 ENERGY: 565 1228.3299 897.3543 334.1103 0.0000 -40961.8383 4239.6228 0.0000 0.0000 0.0000 -34262.4210 0.0000 -34262.4210 -34262.4210 0.0000 -6052.8801 -6005.4118 104270.9078 -6052.8801 -6005.4118 LINE MINIMIZER BRACKET: DX 0.000443313 0.000365956 DU -5.33983 3.63347 DUDX -24005.7 -44.4272 19949.6 LINE MINIMIZER REDUCING GRADIENT FROM 69129.5 TO 69.1295 PRESSURE: 566 -6243.93 236.902 -88.563 236.902 -5726.81 127.862 -88.563 127.862 -6035.23 GPRESSURE: 566 -6249.13 203.07 -164.227 289.537 -5715.18 186.739 -68.1878 143.449 -5931.62 ENERGY: 566 1220.3353 896.2608 333.4594 0.0000 -40995.8062 4248.3962 0.0000 0.0000 0.0000 -34297.3545 0.0000 -34297.3545 -34297.3545 0.0000 -6001.9885 -5965.3092 104270.9078 -6001.9885 -5965.3092 PRESSURE: 567 -6306.33 235.542 -90.8255 235.542 -5750.91 68.2563 -90.8255 68.2563 -6057.99 GPRESSURE: 567 -6238.98 178.164 -177.65 269.382 -5677.3 175.493 -83.1417 137.713 -5842.45 ENERGY: 567 1235.4635 906.7839 333.0582 0.0000 -41030.7980 4262.1444 0.0000 0.0000 0.0000 -34293.3480 0.0000 -34293.3480 -34293.3480 0.0000 -6038.4101 -5919.5775 104270.9078 -6038.4101 -5919.5775 LINE MINIMIZER BRACKET: DX 0.00078346 0.00078346 DU -34.9335 4.00656 DUDX -69129.5 -19909.1 30338.7 PRESSURE: 568 -6258.33 236.415 -89.401 236.415 -5726.36 104.989 -89.401 104.989 -6033.33 GPRESSURE: 568 -6245.8 193.216 -169.632 281.636 -5701.02 182.568 -74.1527 141.422 -5896.56 ENERGY: 568 1223.5473 899.0582 333.2699 0.0000 -41009.5960 4253.2568 0.0000 0.0000 0.0000 -34300.4637 0.0000 -34300.4637 -34300.4637 0.0000 -6006.0055 -5947.7914 104270.9078 -6006.0055 -5947.7914 LINE MINIMIZER BRACKET: DX 0.000311672 0.000471787 DU -3.10919 7.11575 DUDX -19909.1 -75.2737 30338.7 PRESSURE: 569 -6261.71 236.336 -89.5313 236.336 -5727.47 101.435 -89.5313 101.435 -6034.31 GPRESSURE: 569 -6245.21 191.718 -170.438 280.426 -5698.78 181.907 -75.0485 141.091 -5891.22 ENERGY: 569 1224.3546 899.6417 333.2447 0.0000 -41011.7001 4254.0620 0.0000 0.0000 0.0000 -34300.3971 0.0000 -34300.3971 -34300.3971 0.0000 -6007.8283 -5945.0718 104270.9078 -6007.8283 -5945.0718 LINE MINIMIZER BRACKET: DX 0.000311672 4.71787e-05 DU -3.10919 0.0666753 DUDX -19909.1 -75.2737 2943.47 PRESSURE: 570 -6258.66 236.406 -89.4106 236.406 -5726.47 104.634 -89.4106 104.634 -6033.42 GPRESSURE: 570 -6245.75 193.065 -169.709 281.514 -5700.8 182.502 -74.2388 141.389 -5896.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 1223.6242 899.1147 333.2674 0.0000 -41009.8078 4253.3365 0.0000 0.0000 0.0000 -34300.4651 0.0000 -34300.4651 -34300.4651 0.0000 -6006.1811 -5947.5281 104270.9078 -6006.1811 -5947.5281 LINE MINIMIZER BRACKET: DX 4.71787e-06 4.24609e-05 DU -0.0013506 0.0680259 DUDX -75.2737 226.402 2943.47 PRESSURE: 571 -6258.58 236.407 -89.4089 236.407 -5726.44 104.713 -89.4089 104.713 -6033.4 GPRESSURE: 571 -6245.76 193.098 -169.692 281.54 -5700.85 182.518 -74.2204 141.397 -5896.15 ENERGY: 571 1223.6072 899.1022 333.2679 0.0000 -41009.7608 4253.3189 0.0000 0.0000 0.0000 -34300.4647 0.0000 -34300.4647 -34300.4647 0.0000 -6006.1411 -5947.5852 104270.9078 -6006.1411 -5947.5852 LINE MINIMIZER BRACKET: DX 1.04173e-06 4.24609e-05 DU -0.000393247 0.0680259 DUDX 159.79 226.402 2943.47 PRESSURE: 572 -6258.66 236.406 -89.4106 236.406 -5726.47 104.634 -89.4106 104.634 -6033.42 GPRESSURE: 572 -6245.75 193.065 -169.709 281.514 -5700.8 182.502 -74.2388 141.389 -5896.03 ENERGY: 572 1223.6242 899.1147 333.2674 0.0000 -41009.8078 4253.3365 0.0000 0.0000 0.0000 -34300.4651 0.0000 -34300.4651 -34300.4651 0.0000 -6006.1811 -5947.5281 104270.9078 -6006.1811 -5947.5281 LINE MINIMIZER REDUCING GRADIENT FROM 64499 TO 64.499 PRESSURE: 573 -6290.26 216.691 -76.3858 216.691 -5751.02 103.259 -76.3858 103.259 -6054.18 GPRESSURE: 573 -6258.34 182.86 -156.782 269.044 -5703.55 178.055 -62.1851 123.009 -5928.81 ENERGY: 573 1224.6032 898.4797 333.1960 0.0000 -41034.7422 4256.6311 0.0000 0.0000 0.0000 -34321.8323 0.0000 -34321.8323 -34321.8323 0.0000 -6031.8198 -5963.5647 104270.9078 -6031.8198 -5963.5647 PRESSURE: 574 -6342.14 197.96 -63.6477 197.96 -5795.57 101.453 -63.6477 101.453 -6095.91 GPRESSURE: 574 -6268.79 172.659 -143.983 256.516 -5704.29 173.663 -50.2567 104.513 -5960.27 ENERGY: 574 1230.6870 900.3440 333.1640 0.0000 -41059.9612 4261.1020 0.0000 0.0000 0.0000 -34334.6641 0.0000 -34334.6641 -34334.6641 0.0000 -6077.8707 -5977.7841 104270.9078 -6077.8707 -5977.7841 PRESSURE: 575 -6506.31 163.511 -38.9233 163.511 -5944.01 96.2866 -38.9233 96.2866 -6242.13 GPRESSURE: 575 -6282.76 152.472 -118.678 231.477 -5699.24 164.768 -26.6993 66.8605 -6019.05 ENERGY: 575 1258.1414 911.5667 333.2211 0.0000 -41111.2329 4273.6827 0.0000 0.0000 0.0000 -34334.6210 0.0000 -34334.6210 -34334.6210 0.0000 -6230.8159 -6000.3508 104270.9078 -6230.8159 -6000.3508 LINE MINIMIZER BRACKET: DX 0.000397485 0.00079497 DU -12.8319 0.0431023 DUDX -43020.6 -21534.2 21713 PRESSURE: 576 -6413.95 180.291 -51.1721 180.291 -5859.71 99.1275 -51.1721 99.1275 -6158.4 GPRESSURE: 576 -6276.93 162.561 -131.296 244.029 -5702.86 169.244 -38.4377 85.8419 -5990.31 ENERGY: 576 1241.8286 904.6930 333.1722 0.0000 -41085.3912 4266.7600 0.0000 0.0000 0.0000 -34338.9373 0.0000 -34338.9373 -34338.9373 0.0000 -6144.0216 -5990.0335 104270.9078 -6144.0216 -5990.0335 LINE MINIMIZER BRACKET: DX 0.000396487 0.000398483 DU -4.27321 4.31631 DUDX -21534.2 -31.6126 21713 LINE MINIMIZER REDUCING GRADIENT FROM 63627.8 TO 63.6278 PRESSURE: 577 -6372.16 175.649 -49.6937 175.649 -5839.43 112.617 -49.6937 112.617 -6141.74 GPRESSURE: 577 -6251.4 165.284 -124.724 243.731 -5693.37 171.907 -31.5718 72.7178 -6008.39 ENERGY: 577 1238.7205 903.2087 332.9619 0.0000 -41104.1430 4269.7334 0.0000 0.0000 0.0000 -34359.5184 0.0000 -34359.5184 -34359.5184 0.0000 -6117.7788 -5984.3834 104270.9078 -6117.7788 -5984.3834 PRESSURE: 578 -6350.31 171.432 -48.5607 171.432 -5838.9 125.577 -48.5607 125.577 -6145.59 GPRESSURE: 578 -6224.06 167.901 -118.695 243.099 -5681.66 174.581 -25.0655 59.4577 -6024.66 ENERGY: 578 1240.9475 904.1689 332.7896 0.0000 -41123.1757 4273.9582 0.0000 0.0000 0.0000 -34371.3114 0.0000 -34371.3114 -34371.3114 0.0000 -6111.6000 -5976.7956 104270.9078 -6111.6000 -5976.7956 PRESSURE: 579 -6366.09 164.431 -47.3748 164.431 -5896.68 149.794 -47.3748 149.794 -6214.36 GPRESSURE: 579 -6163.42 173.014 -108.209 241.085 -5651.43 179.773 -13.1113 32.3433 -6051.29 ENERGY: 579 1261.4187 913.4486 332.5606 0.0000 -41162.0472 4286.2542 0.0000 0.0000 0.0000 -34368.3651 0.0000 -34368.3651 -34368.3651 0.0000 -6159.0406 -5955.3796 104270.9078 -6159.0406 -5955.3796 LINE MINIMIZER BRACKET: DX 0.000392578 0.000785155 DU -11.793 2.94635 DUDX -41235.3 -18805 26430.4 PRESSURE: 580 -6347.27 168.271 -47.8782 168.271 -5853.4 135.933 -47.8782 135.933 -6164.35 GPRESSURE: 580 -6199.78 170.042 -114.063 242.364 -5670.11 176.761 -19.9051 48.247 -6036.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 1246.8788 906.8427 332.6753 0.0000 -41139.2410 4278.4525 0.0000 0.0000 0.0000 -34374.3917 0.0000 -34374.3917 -34374.3917 0.0000 -6121.6722 -5968.8725 104270.9078 -6121.6722 -5968.8725 LINE MINIMIZER BRACKET: DX 0.00032727 0.000457885 DU -3.08025 6.0266 DUDX -18805 -30.2502 26430.4 LINE MINIMIZER REDUCING GRADIENT FROM 62592.5 TO 62.5925 PRESSURE: 581 -6269.33 172.932 -53.8217 172.932 -5766.72 111.337 -53.8217 111.337 -6079.16 GPRESSURE: 581 -6187.3 169.787 -126.867 244.943 -5658.14 170.956 -26.4349 41.3879 -6011.67 ENERGY: 581 1236.6069 904.0225 332.3074 0.0000 -41149.3626 4281.6338 0.0000 0.0000 0.0000 -34394.7920 0.0000 -34394.7920 -34394.7920 0.0000 -6038.4027 -5952.3707 104270.9078 -6038.4027 -5952.3707 PRESSURE: 582 -6211.16 177.545 -59.806 177.545 -5699.35 86.0189 -59.806 86.0189 -6013.01 GPRESSURE: 582 -6172.27 169.288 -139.793 247.179 -5643.74 164.696 -32.7232 34.1321 -5984.33 ENERGY: 582 1231.1511 903.1997 331.9715 0.0000 -41159.7404 4286.0526 0.0000 0.0000 0.0000 -34407.3656 0.0000 -34407.3656 -34407.3656 0.0000 -5974.5102 -5933.4471 104270.9078 -5974.5102 -5933.4471 PRESSURE: 583 -6153.91 186.824 -71.8116 186.824 -5622.58 33.3015 -71.8116 33.3015 -5937.61 GPRESSURE: 583 -6134.01 167.627 -165.842 250.742 -5607.97 150.786 -44.4308 18.41 -5922.5 ENERGY: 583 1234.6273 907.5251 331.3961 0.0000 -41181.2838 4298.6909 0.0000 0.0000 0.0000 -34409.0445 0.0000 -34409.0445 -34409.0445 0.0000 -5904.7000 -5888.1599 104270.9078 -5904.7000 -5888.1599 PRESSURE: 584 -6274.11 206.671 -96.8392 206.671 -5698.11 -80.425 -96.8392 -80.425 -6013.08 GPRESSURE: 584 -6021.06 161.767 -219.007 254.587 -5506.76 116.801 -64.6182 -18.8935 -5768.39 ENERGY: 584 1300.0743 939.8664 330.6176 0.0000 -41227.5227 4339.9680 0.0000 0.0000 0.0000 -34316.9964 0.0000 -34316.9964 -34316.9964 0.0000 -5995.0993 -5765.4046 104270.9078 -5995.0993 -5765.4046 LINE MINIMIZER BRACKET: DX 0.000776748 0.0015535 DU -1.6789 92.0481 DUDX -22321.6 18046.6 101269 PRESSURE: 585 -6169.74 182.634 -66.4219 182.634 -5647.31 57.1648 -66.4219 57.1648 -5961.87 GPRESSURE: 585 -6152.47 168.448 -154.16 249.27 -5625.07 157.212 -39.3303 25.6202 -5951.25 ENERGY: 585 1230.7032 904.6120 331.6372 0.0000 -41171.5269 4292.4129 0.0000 0.0000 0.0000 -34412.1616 0.0000 -34412.1616 -34412.1616 0.0000 -5926.3076 -5909.5976 104270.9078 -5926.3076 -5909.5976 LINE MINIMIZER BRACKET: DX 0.000429914 0.000346833 DU -4.79608 3.11718 DUDX -22321.6 -25.5087 18046.6 LINE MINIMIZER REDUCING GRADIENT FROM 66389.3 TO 66.3893 PRESSURE: 586 -6147.87 161.837 -48.8415 161.837 -5622.74 18.9029 -48.8415 18.9029 -5971.77 GPRESSURE: 586 -6161.16 152.2 -132.587 231.506 -5637.31 131.412 -13.2043 5.02361 -5963.7 ENERGY: 586 1226.3730 900.1682 331.4225 0.0000 -41205.0698 4302.3122 0.0000 0.0000 0.0000 -34444.7939 0.0000 -34444.7939 -34444.7939 0.0000 -5914.1294 -5920.7243 104270.9078 -5914.1294 -5920.7243 PRESSURE: 587 -6209.3 141.431 -33.4571 141.431 -5676.46 -18.9789 -33.4571 -18.9789 -6067.96 GPRESSURE: 587 -6159.37 135.059 -110.601 213.066 -5640.44 105.623 14.3415 -15.7927 -5968.88 ENERGY: 587 1242.2028 904.7322 331.3538 0.0000 -41239.7279 4317.4569 0.0000 0.0000 0.0000 -34443.9823 0.0000 -34443.9823 -34443.9823 0.0000 -5984.5738 -5922.8950 104270.9078 -5984.5738 -5922.8950 LINE MINIMIZER BRACKET: DX 0.000741286 0.000741286 DU -32.6322 0.81158 DUDX -66389.3 -21569.6 23936 PRESSURE: 588 -6166.79 152.051 -41.2142 152.051 -5638.59 0.829371 -41.2142 0.829371 -6006.83 GPRESSURE: 588 -6161.73 144.149 -122.158 222.817 -5639.98 119.156 -0.25398 -4.83308 -5967.12 ENERGY: 588 1231.3723 901.2151 331.3712 0.0000 -41221.4286 4308.8519 0.0000 0.0000 0.0000 -34448.6180 0.0000 -34448.6180 -34448.6180 0.0000 -5937.4035 -5922.9428 104270.9078 -5937.4035 -5922.9428 LINE MINIMIZER BRACKET: DX 0.000352739 0.000388547 DU -3.82408 4.63566 DUDX -21569.6 -36.4688 23936 LINE MINIMIZER REDUCING GRADIENT FROM 56676.1 TO 56.6761 PRESSURE: 589 -6200.02 146.859 -31.0742 146.859 -5677.21 22.3128 -31.0742 22.3128 -6066.63 GPRESSURE: 589 -6153.68 146.29 -101.664 213.81 -5642.45 115.529 8.64226 -1.70954 -5990.46 ENERGY: 589 1233.5701 899.3071 331.4575 0.0000 -41244.0185 4312.7042 0.0000 0.0000 0.0000 -34466.9797 0.0000 -34466.9797 -34466.9797 0.0000 -5981.2871 -5928.8652 104270.9078 -5981.2871 -5928.8652 PRESSURE: 590 -6251.45 141.672 -20.6792 141.672 -5733.2 43.6077 -20.6792 43.6077 -6145.13 GPRESSURE: 590 -6143.85 148.242 -80.9626 204.6 -5643.44 111.954 17.7741 1.3556 -6012.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 1240.7477 899.5241 331.5769 0.0000 -41266.8612 4317.6736 0.0000 0.0000 0.0000 -34477.3389 0.0000 -34477.3389 -34477.3389 0.0000 -6043.2604 -5933.1073 104270.9078 -6043.2604 -5933.1073 PRESSURE: 591 -6408.59 131.555 0.819793 131.555 -5897.14 85.4776 0.819793 85.4776 -6358.18 GPRESSURE: 591 -6118.32 151.607 -38.9832 185.649 -5640.73 104.84 36.7148 7.19124 -6049.8 ENERGY: 591 1270.1858 906.3531 331.9159 0.0000 -41313.2948 4331.0279 0.0000 0.0000 0.0000 -34473.8121 0.0000 -34473.8121 -34473.8121 0.0000 -6221.3058 -5936.2820 104270.9078 -6221.3058 -5936.2820 LINE MINIMIZER BRACKET: DX 0.000394444 0.000788888 DU -10.3593 3.52683 DUDX -36436 -16082.9 25143.1 PRESSURE: 592 -6304.32 137.676 -12.3683 137.676 -5789.13 60.1271 -12.3683 60.1271 -6219.59 GPRESSURE: 592 -6134.81 149.658 -64.6184 197.284 -5643.15 109.187 25.0877 3.70575 -6027.69 ENERGY: 592 1249.8570 901.1792 331.6936 0.0000 -41284.9111 4322.3511 0.0000 0.0000 0.0000 -34479.8303 0.0000 -34479.8303 -34479.8303 0.0000 -6104.3476 -5935.2167 104270.9078 -6104.3476 -5935.2167 LINE MINIMIZER BRACKET: DX 0.000308648 0.00048024 DU -2.49133 6.01817 DUDX -16082.9 -48.9389 25143.1 LINE MINIMIZER REDUCING GRADIENT FROM 57840.9 TO 57.8409 PRESSURE: 593 -6310.99 143.205 -13.76 143.205 -5767.26 57.198 -13.76 57.198 -6202.79 GPRESSURE: 593 -6140.48 146.743 -71.3302 190.749 -5630.12 99.7929 11.2447 11.6533 -6022.32 ENERGY: 593 1246.9872 899.1287 331.6035 0.0000 -41301.7831 4325.7795 0.0000 0.0000 0.0000 -34498.2842 0.0000 -34498.2842 -34498.2842 0.0000 -6093.6815 -5930.9755 104270.9078 -6093.6815 -5930.9755 PRESSURE: 594 -6335.17 149.925 -15.4418 149.925 -5763.8 54.5931 -15.4418 54.5931 -6204.23 GPRESSURE: 594 -6144.35 144.141 -78.0704 184.463 -5615.42 90.6606 -2.57668 19.684 -6014.86 ENERGY: 594 1248.3321 899.2569 331.5368 0.0000 -41318.8924 4330.2880 0.0000 0.0000 0.0000 -34509.4787 0.0000 -34509.4787 -34509.4787 0.0000 -6101.0658 -5924.8775 104270.9078 -6101.0658 -5924.8775 PRESSURE: 595 -6436.18 167.124 -19.7087 167.124 -5812.16 50.4137 -19.7087 50.4137 -6262.04 GPRESSURE: 595 -6146.67 139.914 -91.6677 172.707 -5581.18 73.3192 -30.1928 36.0935 -5993.73 ENERGY: 595 1263.7343 906.0479 331.4739 0.0000 -41353.8889 4342.6122 0.0000 0.0000 0.0000 -34510.0206 0.0000 -34510.0206 -34510.0206 0.0000 -6170.1245 -5907.1898 104270.9078 -6170.1245 -5907.1898 PRESSURE: 596 -6846.78 216.868 -31.9303 216.868 -6127.48 45.2831 -31.9303 45.2831 -6596.75 GPRESSURE: 596 -6126.56 134.828 -119.466 152.092 -5491.06 41.9448 -85.4342 69.9186 -5924.62 ENERGY: 596 1346.8168 945.7129 331.6358 0.0000 -41426.9014 4381.0821 0.0000 0.0000 0.0000 -34421.6537 0.0000 -34421.6537 -34421.6537 0.0000 -6523.6701 -5847.4111 104270.9078 -6523.6701 -5847.4111 LINE MINIMIZER BRACKET: DX 0.000763189 0.00152638 DU -0.541982 88.3669 DUDX -19857.3 18529.5 98063.3 PRESSURE: 597 -6378.82 158.201 -17.515 158.201 -5779.75 52.2504 -17.515 52.2504 -6225.07 GPRESSURE: 597 -6146.51 141.783 -85.1098 178.227 -5598.55 81.5051 -16.9111 28.1203 -6004.97 ENERGY: 597 1254.1914 901.6905 331.4924 0.0000 -41336.9142 4336.1209 0.0000 0.0000 0.0000 -34513.4191 0.0000 -34513.4191 -34513.4191 0.0000 -6127.8813 -5916.6771 104270.9078 -6127.8813 -5916.6771 LINE MINIMIZER BRACKET: DX 0.00039568 0.00036751 DU -3.94046 3.39847 DUDX -19857.3 -30.4932 18529.5 LINE MINIMIZER REDUCING GRADIENT FROM 57704.6 TO 57.7046 PRESSURE: 598 -6230.55 137.939 -20.1266 137.939 -5636.12 8.66038 -20.1266 8.66038 -6110.28 GPRESSURE: 598 -6161.37 100.186 -100.136 152.309 -5584.46 61.0278 -28.7616 39.3101 -5999.07 ENERGY: 598 1240.8705 897.7181 331.0123 0.0000 -41355.8433 4344.1541 0.0000 0.0000 0.0000 -34542.0884 0.0000 -34542.0884 -34542.0884 0.0000 -5992.3198 -5914.9662 104270.9078 -5992.3198 -5914.9662 PRESSURE: 599 -6155.39 119.111 -22.8121 119.111 -5561.06 -34.9052 -22.8121 -34.9052 -6070.87 GPRESSURE: 599 -6169.16 59.6202 -114.81 126.703 -5561.97 40.3638 -40.262 49.5316 -5987.21 ENERGY: 599 1245.4668 901.6637 330.6099 0.0000 -41375.6942 4356.5384 0.0000 0.0000 0.0000 -34541.4155 0.0000 -34541.4155 -34541.4155 0.0000 -5929.1088 -5906.1142 104270.9078 -5929.1088 -5906.1142 LINE MINIMIZER BRACKET: DX 0.000751508 0.000751508 DU -28.6692 0.672883 DUDX -57704.6 -18618 20456.9 PRESSURE: 600 -6185.59 128.752 -21.4062 128.752 -5591.78 -12.1309 -21.4062 -12.1309 -6082.11 GPRESSURE: 600 -6166 80.6888 -107.191 140.038 -5574.79 51.1867 -34.3019 44.2978 -5994.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 1240.8377 898.6124 330.8100 0.0000 -41365.1968 4349.5095 0.0000 0.0000 0.0000 -34545.4272 0.0000 -34545.4272 -34545.4272 0.0000 -5953.1621 -5911.6587 104270.9078 -5953.1621 -5911.6587 LINE MINIMIZER BRACKET: DX 0.000358512 0.000392995 DU -3.33884 4.01172 DUDX -18618 1.87226 20456.9 LINE MINIMIZER REDUCING GRADIENT FROM 56351.3 TO 56.3513 PRESSURE: 601 -6125.85 108.512 -16.101 108.512 -5566.52 10.1323 -16.101 10.1323 -6062.43 GPRESSURE: 601 -6144.11 65.2694 -96.0061 125.454 -5577.3 60.0895 -29.7107 64.8749 -5996.53 ENERGY: 601 1236.7389 896.3265 330.5171 0.0000 -41379.4724 4352.9982 0.0000 0.0000 0.0000 -34562.8917 0.0000 -34562.8917 -34562.8917 0.0000 -5918.2689 -5905.9783 104270.9078 -5918.2689 -5905.9783 PRESSURE: 602 -6084.22 88.5993 -10.8324 88.5993 -5558.37 32.5198 -10.8324 32.5198 -6060.84 GPRESSURE: 602 -6120.29 50.0632 -85.0663 110.93 -5578.6 69.0704 -25.3118 85.2714 -5997.51 ENERGY: 602 1236.9874 896.0546 330.2427 0.0000 -41393.9668 4357.5315 0.0000 0.0000 0.0000 -34573.1507 0.0000 -34573.1507 -34573.1507 0.0000 -5901.1443 -5898.7987 104270.9078 -5901.1443 -5898.7987 PRESSURE: 603 -6055.62 49.7634 -0.467114 49.7634 -5593.16 77.6693 -0.467114 77.6693 -6111.47 GPRESSURE: 603 -6067.04 20.2219 -63.8649 81.9784 -5577.37 87.3382 -17.0063 125.628 -5994.96 ENERGY: 603 1250.4595 901.5594 329.7582 0.0000 -41423.6362 4369.8112 0.0000 0.0000 0.0000 -34572.0479 0.0000 -34572.0479 -34572.0479 0.0000 -5920.0835 -5879.7902 104270.9078 -5920.0835 -5879.7902 LINE MINIMIZER BRACKET: DX 0.000373725 0.00074745 DU -10.2591 1.10284 DUDX -37083 -17827.2 20830.7 PRESSURE: 604 -6061.99 70.4753 -5.99295 70.4753 -5566.02 53.3048 -5.99295 53.3048 -6075.3 GPRESSURE: 604 -6096.66 36.1665 -75.1499 97.5217 -5578.73 77.4513 -21.3836 103.967 -5997.07 ENERGY: 604 1241.0601 897.5942 330.0075 0.0000 -41407.5558 4362.6628 0.0000 0.0000 0.0000 -34576.2312 0.0000 -34576.2312 -34576.2312 0.0000 -5901.1016 -5890.8182 104270.9078 -5901.1016 -5890.8182 LINE MINIMIZER BRACKET: DX 0.000345158 0.000402292 DU -3.08047 4.18331 DUDX -17827.2 -14.5958 20830.7 LINE MINIMIZER REDUCING GRADIENT FROM 54250.9 TO 54.2509 PRESSURE: 605 -6104.91 66.1992 -7.41399 66.1992 -5594.78 82.9331 -7.41399 82.9331 -6075.88 GPRESSURE: 605 -6086.77 38.3173 -69.8259 93.6311 -5579.42 77.7807 -27.1758 117.884 -5979.54 ENERGY: 605 1242.1100 897.3583 329.5729 0.0000 -41428.3211 4366.1381 0.0000 0.0000 0.0000 -34593.1417 0.0000 -34593.1417 -34593.1417 0.0000 -5925.1898 -5881.9071 104270.9078 -5925.1898 -5881.9071 PRESSURE: 606 -6164.76 62.7791 -8.88787 62.7791 -5639.68 112.422 -8.88787 112.422 -6094.81 GPRESSURE: 606 -6074.81 40.9174 -64.6559 90.0976 -5578.13 78.0376 -33.1898 131.604 -5960.6 ENERGY: 606 1247.2299 899.0670 329.1627 0.0000 -41449.3107 4370.6149 0.0000 0.0000 0.0000 -34603.2363 0.0000 -34603.2363 -34603.2363 0.0000 -5966.4181 -5871.1777 104270.9078 -5966.4181 -5871.1777 PRESSURE: 607 -6335.31 58.5491 -12.1298 58.5491 -5777.96 170.952 -12.1298 170.952 -6187.52 GPRESSURE: 607 -6044.62 47.5112 -54.6826 84.1679 -5569.54 78.2889 -45.7322 158.432 -5918.38 ENERGY: 607 1269.7862 908.3440 328.4202 0.0000 -41491.9893 4382.6444 0.0000 0.0000 0.0000 -34602.7946 0.0000 -34602.7946 -34602.7946 0.0000 -6100.2652 -5844.1761 104270.9078 -6100.2652 -5844.1761 LINE MINIMIZER BRACKET: DX 0.000374243 0.000748487 DU -10.0946 0.441709 DUDX -36109.4 -17856.1 19154.1 PRESSURE: 608 -6238.8 60.2825 -10.3705 60.2825 -5698.51 140.825 -10.3705 140.825 -6130.53 GPRESSURE: 608 -6061.21 43.8606 -59.7477 87.0231 -5574.95 78.2026 -39.1597 144.693 -5940.87 ENERGY: 608 1256.0841 902.5797 328.7899 0.0000 -41469.8420 4375.9188 0.0000 0.0000 0.0000 -34606.4696 0.0000 -34606.4696 -34606.4696 0.0000 -6022.6156 -5859.0074 104270.9078 -6022.6156 -5859.0074 LINE MINIMIZER BRACKET: DX 0.00036227 0.000386216 DU -3.23336 3.67507 DUDX -17856.1 -40.7405 19154.1 LINE MINIMIZER REDUCING GRADIENT FROM 51496.2 TO 51.4962 PRESSURE: 609 -6232.7 60.9267 -17.1098 60.9267 -5672.45 131.96 -17.1098 131.96 -6104.29 GPRESSURE: 609 -6072.68 47.382 -58.5072 89.2441 -5575.02 59.3068 -42.4833 132.973 -5939.1 ENERGY: 609 1253.3593 901.5706 328.3375 0.0000 -41485.2565 4379.4495 0.0000 0.0000 0.0000 -34622.5396 0.0000 -34622.5396 -34622.5396 0.0000 -6003.1490 -5862.2652 104270.9078 -6003.1490 -5862.2652 PRESSURE: 610 -6243.24 62.2441 -23.664 62.2441 -5661.45 122.725 -23.664 122.725 -6095.63 GPRESSURE: 610 -6082.56 51.174 -57.4465 91.7139 -5573.06 40.0433 -46.1235 120.889 -5935.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 1254.7115 902.4038 327.9166 0.0000 -41500.8833 4383.9622 0.0000 0.0000 0.0000 -34631.8891 0.0000 -34631.8891 -34631.8891 0.0000 -6000.1066 -5863.8468 104270.9078 -6000.1066 -5863.8468 PRESSURE: 611 -6314.13 66.8889 -36.5582 66.8889 -5684.31 103.18 -36.5582 103.18 -6130.88 GPRESSURE: 611 -6097.44 59.6752 -55.89 97.5453 -5562.67 0.31473 -54.3496 95.531 -5925.24 ENERGY: 611 1269.5809 909.6303 327.1713 0.0000 -41532.7705 4395.9974 0.0000 0.0000 0.0000 -34630.3907 0.0000 -34630.3907 -34630.3907 0.0000 -6043.1045 -5861.7821 104270.9078 -6043.1045 -5861.7821 LINE MINIMIZER BRACKET: DX 0.000377163 0.000754327 DU -9.34955 1.49845 DUDX -33682.9 -15875.4 19883.9 PRESSURE: 612 -6266.5 63.9848 -29.3864 63.9848 -5664.18 114.197 -29.3864 114.197 -6102.65 GPRESSURE: 612 -6089.94 54.7971 -56.642 94.1539 -5569.47 22.5779 -49.6073 109.807 -5931.89 ENERGY: 612 1259.3188 904.6976 327.5694 0.0000 -41514.9405 4388.8098 0.0000 0.0000 0.0000 -34634.5449 0.0000 -34634.5449 -34634.5449 0.0000 -6011.1088 -5863.7656 104270.9078 -6011.1088 -5863.7656 LINE MINIMIZER BRACKET: DX 0.000335218 0.000419109 DU -2.65576 4.1542 DUDX -15875.4 -20.6011 19883.9 LINE MINIMIZER REDUCING GRADIENT FROM 53154.2 TO 53.1542 PRESSURE: 613 -6173.77 59.8136 -40.1167 59.8136 -5600.81 117.681 -40.1167 117.681 -6063.93 GPRESSURE: 613 -6073.95 55.986 -53.4133 94.4305 -5560.85 32.3963 -50.2795 116.543 -5942.15 ENERGY: 613 1252.4054 901.7581 327.2934 0.0000 -41524.7690 4392.4440 0.0000 0.0000 0.0000 -34650.8681 0.0000 -34650.8681 -34650.8681 0.0000 -5946.1705 -5858.9857 104270.9078 -5946.1705 -5858.9857 PRESSURE: 614 -6098.09 56.2953 -50.1835 56.2953 -5553.18 121.753 -50.1835 121.753 -6042.23 GPRESSURE: 614 -6056.1 57.2416 -49.9533 94.7206 -5550.17 42.3429 -50.7008 123.344 -5950.6 ENERGY: 614 1249.0869 900.5206 327.0445 0.0000 -41534.8218 4397.1035 0.0000 0.0000 0.0000 -34661.0662 0.0000 -34661.0662 -34661.0662 0.0000 -5897.8316 -5852.2896 104270.9078 -5897.8316 -5852.2896 PRESSURE: 615 -5997.88 51.1714 -68.8399 51.1714 -5505.19 131.831 -68.8399 131.831 -6049.49 GPRESSURE: 615 -6014.83 60.0523 -42.4443 95.4219 -5522.4 62.6462 -50.883 137.167 -5961.84 ENERGY: 615 1253.2042 903.1646 326.6293 0.0000 -41555.6205 4409.5702 0.0000 0.0000 0.0000 -34663.0521 0.0000 -34663.0521 -34663.0521 0.0000 -5850.8534 -5833.0240 104270.9078 -5850.8534 -5833.0240 PRESSURE: 616 -6000.61 47.9675 -102.891 47.9675 -5598.21 159.956 -102.891 159.956 -6263.74 GPRESSURE: 616 -5908.02 67.2617 -24.7486 97.5413 -5438.9 104.419 -48.1465 165.277 -5960.37 ENERGY: 616 1305.2108 928.9701 326.1341 0.0000 -41599.9807 4447.6953 0.0000 0.0000 0.0000 -34591.9704 0.0000 -34591.9704 -34591.9704 0.0000 -5954.1858 -5769.0961 104270.9078 -5954.1858 -5769.0961 LINE MINIMIZER BRACKET: DX 0.000729203 0.00145841 DU -1.98591 71.0818 DUDX -19585.1 14192 83956.5 PRESSURE: 617 -6031.64 53.0194 -61.2258 53.0194 -5517.63 127.316 -61.2258 127.316 -6038.26 GPRESSURE: 617 -6033.08 58.8227 -45.6995 95.105 -5535.1 54.0988 -50.9254 131.369 -5958.06 ENERGY: 617 1249.7289 901.2235 326.7900 0.0000 -41546.7832 4403.8228 0.0000 0.0000 0.0000 -34665.2181 0.0000 -34665.2181 -34665.2181 0.0000 -5862.5105 -5842.0798 104270.9078 -5862.5105 -5842.0798 LINE MINIMIZER BRACKET: DX 0.000423303 0.0003059 DU -4.15184 2.16594 DUDX -19585.1 -28.4054 14192 LINE MINIMIZER REDUCING GRADIENT FROM 52692.4 TO 52.6924 PRESSURE: 618 -5996.96 57.216 -82.2972 57.216 -5509.88 176.023 -82.2972 176.023 -5996.82 GPRESSURE: 618 -5998.27 68.9222 -60.2842 97.7134 -5507.44 115.527 -66.6059 193.519 -5936.33 ENERGY: 618 1245.6574 897.9884 326.6331 0.0000 -41572.2151 4412.1242 0.0000 0.0000 0.0000 -34689.8119 0.0000 -34689.8119 -34689.8119 0.0000 -5834.5560 -5814.0131 104270.9078 -5834.5560 -5814.0131 PRESSURE: 619 -6030.75 66.0483 -102.169 66.0483 -5566.48 224.463 -102.169 224.463 -6022.49 GPRESSURE: 619 -5956.76 81.0979 -73.0525 102.074 -5471.48 175.922 -80.4484 254.851 -5907.91 ENERGY: 619 1258.6879 901.5416 326.5490 0.0000 -41598.5749 4424.5554 0.0000 0.0000 0.0000 -34687.2409 0.0000 -34687.2409 -34687.2409 0.0000 -5873.2405 -5778.7146 104270.9078 -5873.2405 -5778.7146 LINE MINIMIZER BRACKET: DX 0.000721714 0.000721714 DU -24.5939 2.571 DUDX -52692.4 -15373.2 22658.7 PRESSURE: 620 -6002.47 60.2884 -90.4968 60.2884 -5525.11 195.728 -90.4968 195.728 -5999.18 GPRESSURE: 620 -5982.28 73.6439 -65.7151 99.3032 -5493.88 140.184 -72.4727 218.532 -5925.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 1248.8608 898.6142 326.5902 0.0000 -41582.8053 4416.6641 0.0000 0.0000 0.0000 -34692.0760 0.0000 -34692.0760 -34692.0760 0.0000 -5842.2532 -5800.5944 104270.9078 -5842.2532 -5800.5944 LINE MINIMIZER BRACKET: DX 0.000292969 0.000428745 DU -2.26401 4.83502 DUDX -15373.2 -41.436 22658.7 LINE MINIMIZER REDUCING GRADIENT FROM 46838.8 TO 46.8388 PRESSURE: 621 -6041.93 66.5797 -90.6548 66.5797 -5537.62 195.116 -90.6548 195.116 -5996.11 GPRESSURE: 621 -6004.77 81.0875 -73.2163 104.678 -5497.18 139.74 -74.706 223.766 -5926.65 ENERGY: 621 1248.8366 896.8863 326.5896 0.0000 -41598.6572 4419.6201 0.0000 0.0000 0.0000 -34706.7246 0.0000 -34706.7246 -34706.7246 0.0000 -5858.5539 -5809.5320 104270.9078 -5858.5539 -5809.5320 PRESSURE: 622 -6096.56 73.5324 -91.1147 73.5324 -5564.12 194.711 -91.1147 194.711 -6008.21 GPRESSURE: 622 -6025.82 88.6057 -80.5577 110.011 -5498.78 138.984 -76.9822 228.888 -5926.54 ENERGY: 622 1252.4380 896.7888 326.6063 0.0000 -41614.7222 4423.4595 0.0000 0.0000 0.0000 -34715.4296 0.0000 -34715.4296 -34715.4296 0.0000 -5889.6316 -5817.0499 104270.9078 -5889.6316 -5817.0499 PRESSURE: 623 -6250.86 89.3416 -93.0348 89.3416 -5659.08 194.48 -93.0348 194.48 -6077.82 GPRESSURE: 623 -6063.08 103.966 -94.6086 120.618 -5496.81 136.4 -81.5173 238.646 -5922.89 ENERGY: 623 1270.5766 901.4762 326.6924 0.0000 -41647.4817 4433.8406 0.0000 0.0000 0.0000 -34714.8960 0.0000 -34714.8960 -34714.8960 0.0000 -5995.9225 -5827.5897 104270.9078 -5995.9225 -5827.5897 LINE MINIMIZER BRACKET: DX 0.000376166 0.000752332 DU -8.70504 0.53363 DUDX -31050.8 -15219.4 16706.9 PRESSURE: 624 -6162.78 80.7778 -91.8367 80.7778 -5602.51 194.489 -91.8367 194.489 -6033.94 GPRESSURE: 624 -6044.43 95.885 -87.3662 115.084 -5498.71 137.918 -79.1417 233.623 -5925.39 ENERGY: 624 1259.2768 898.2168 326.6386 0.0000 -41630.2664 4427.9648 0.0000 0.0000 0.0000 -34718.1695 0.0000 -34718.1695 -34718.1695 0.0000 -5933.0755 -5822.8437 104270.9078 -5933.0755 -5822.8437 LINE MINIMIZER BRACKET: DX 0.000359415 0.000392916 DU -2.73986 3.27349 DUDX -15219.4 -22.0723 16706.9 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 50886.8 TO 50.8868 PRESSURE: 625 -5686.04 106.269 -54.4431 106.269 -5291.19 161.2 -54.4431 161.2 -5982.84 GPRESSURE: 625 -6015.52 123.257 6.84996 148.552 -5525.44 104.986 -23.5438 156.097 -6079.8 ENERGY: 625 1264.7561 889.5959 326.5890 0.0000 -41620.7597 4414.3164 0.0000 0.0000 0.0000 -34725.5023 0.0000 -34725.5023 -34725.5023 0.0000 -5653.3593 -5873.5866 104270.9078 -5653.3593 -5873.5866 PRESSURE: 626 -5324.48 139.654 -10.9598 139.654 -5084.56 123.543 -10.9598 123.543 -6041.74 GPRESSURE: 626 -6023.12 149.103 107.489 179.724 -5575.55 71.9161 40.0109 80.8737 -6256.86 ENERGY: 626 1420.9754 919.1477 326.8797 0.0000 -41611.0313 4404.2810 0.0000 0.0000 0.0000 -34539.7474 0.0000 -34539.7474 -34539.7474 0.0000 -5483.5910 -5951.8430 104270.9078 -5483.5910 -5951.8430 LINE MINIMIZER BRACKET: DX 0.002048 0.002048 DU -7.33284 185.755 DUDX -50886.8 43646.8 137660 PRESSURE: 627 -5892.09 93.5438 -72.5175 93.5438 -5422.1 177.09 -72.5175 177.09 -5992.71 GPRESSURE: 627 -6024.38 110.813 -37.5221 133.404 -5510.23 120.216 -50.2444 191.649 -6005.61 ENERGY: 627 1243.4286 888.8343 326.5711 0.0000 -41625.1851 4420.1726 0.0000 0.0000 0.0000 -34746.1785 0.0000 -34746.1785 -34746.1785 0.0000 -5768.9622 -5846.7410 104270.9078 -5768.9622 -5846.7410 LINE MINIMIZER BRACKET: DX 0.00110163 0.000946366 DU -28.0091 20.6762 DUDX -50886.8 20.8624 43646.8 LINE MINIMIZER REDUCING GRADIENT FROM 48274.9 TO 48.2749 PRESSURE: 628 -5946.59 107.84 -67.8019 107.84 -5435.24 161.485 -67.8019 161.485 -5985.43 GPRESSURE: 628 -6073.25 118.363 -43.2375 142.97 -5532.69 113.735 -56.9465 183.106 -6022.17 ENERGY: 628 1240.1257 887.3610 326.5981 0.0000 -41636.1408 4413.9153 0.0000 0.0000 0.0000 -34768.1406 0.0000 -34768.1406 -34768.1406 0.0000 -5789.0863 -5876.0360 104270.9078 -5789.0863 -5876.0360 PRESSURE: 629 -6007.37 122.681 -63.4425 122.681 -5454.8 145.944 -63.4425 145.944 -5984.12 GPRESSURE: 629 -6122.23 126.232 -49.1262 152.771 -5555 107.508 -63.6951 174.769 -6038.7 ENERGY: 629 1240.5256 888.1446 326.6505 0.0000 -41647.0924 4408.1274 0.0000 0.0000 0.0000 -34783.6444 0.0000 -34783.6444 -34783.6444 0.0000 -5815.4288 -5905.3108 104270.9078 -5815.4288 -5905.3108 PRESSURE: 630 -6147.69 153.91 -55.688 153.91 -5513.13 114.861 -55.688 114.861 -5999.23 GPRESSURE: 630 -6220.59 142.934 -61.4249 173.066 -5599.11 95.6717 -77.3336 158.571 -6071.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 1252.4128 896.4809 326.8322 0.0000 -41668.9543 4397.9436 0.0000 0.0000 0.0000 -34795.2849 0.0000 -34795.2849 -34795.2849 0.0000 -5886.6842 -5963.7309 104270.9078 -5886.6842 -5963.7309 PRESSURE: 631 -6503.6 222.049 -43.3232 222.049 -5706.45 52.4396 -43.3232 52.4396 -6100.94 GPRESSURE: 631 -6419.35 180.262 -88.1757 216.37 -5685.21 74.6523 -105.226 128.181 -6136.4 ENERGY: 631 1320.5218 940.1623 327.5082 0.0000 -41712.5070 4383.0595 0.0000 0.0000 0.0000 -34741.2551 0.0000 -34741.2551 -34741.2551 0.0000 -6103.6654 -6080.3230 104270.9078 -6103.6654 -6080.3230 LINE MINIMIZER BRACKET: DX 0.00104424 0.00208849 DU -11.6405 54.0298 DUDX -23501.8 1204.73 50524.7 PRESSURE: 632 -6132.53 150.701 -56.4152 150.701 -5506.12 117.972 -56.4152 117.972 -5996.65 GPRESSURE: 632 -6210.72 141.209 -60.1684 170.999 -5594.71 96.8175 -75.9661 160.163 -6068.23 ENERGY: 632 1250.5593 895.2413 326.8094 0.0000 -41666.7692 4398.8790 0.0000 0.0000 0.0000 -34795.2802 0.0000 -34795.2802 -34795.2802 0.0000 -5878.4371 -5957.8884 104270.9078 -5878.4371 -5957.8884 LINE MINIMIZER BRACKET: DX 0.000104424 0.00208849 DU -0.00465707 54.0298 DUDX -1263.67 1204.73 50524.7 LINE MINIMIZER REDUCING GRADIENT FROM 69784.5 TO 69.7845 PRESSURE: 633 -6304.62 136.656 -28.8625 136.656 -5697.84 141.368 -28.8625 141.368 -6160.3 GPRESSURE: 633 -6280.45 133.374 -49.4462 154.225 -5677.86 108.274 -62.6103 154.229 -6132.01 ENERGY: 633 1254.7526 900.6798 327.3632 0.0000 -41705.7941 4388.0551 0.0000 0.0000 0.0000 -34834.9434 0.0000 -34834.9434 -34834.9434 0.0000 -6054.2514 -6030.1028 104270.9078 -6054.2514 -6030.1028 PRESSURE: 634 -6513.7 123.911 1.45146 123.911 -5924.08 163.484 1.45146 163.484 -6358.17 GPRESSURE: 634 -6349.28 127.011 -38.1259 138.449 -5759.85 119.514 -48.3521 148.731 -6193.28 ENERGY: 634 1279.3704 914.6186 328.0440 0.0000 -41744.7273 4379.8960 0.0000 0.0000 0.0000 -34842.7983 0.0000 -34842.7983 -34842.7983 0.0000 -6265.3187 -6100.8012 104270.9078 -6265.3187 -6100.8012 PRESSURE: 635 -7044.59 102.261 71.0953 102.261 -6480.66 203.19 71.0953 203.19 -6856.8 GPRESSURE: 635 -6484.95 118.674 -13.5557 109.974 -5920.91 141.471 -16.986 139.024 -6308.92 ENERGY: 635 1391.1517 967.8161 329.7667 0.0000 -41822.3648 4371.4642 0.0000 0.0000 0.0000 -34762.1662 0.0000 -34762.1662 -34762.1662 0.0000 -6794.0192 -6238.2610 104270.9078 -6794.0192 -6238.2610 LINE MINIMIZER BRACKET: DX 0.000795178 0.00159036 DU -7.85496 80.6322 DUDX -29923 10198.8 91452.2 PRESSURE: 636 -6457.09 127.029 -6.51085 127.029 -5863.35 158.001 -6.51085 158.001 -6304.68 GPRESSURE: 636 -6331.89 128.492 -41.051 142.363 -5739.14 116.682 -52.0518 150.09 -6177.96 ENERGY: 636 1271.1662 910.2754 327.8593 0.0000 -41734.8503 4381.7177 0.0000 0.0000 0.0000 -34843.8317 0.0000 -34843.8317 -34843.8317 0.0000 -6208.3755 -6082.9965 104270.9078 -6208.3755 -6082.9965 LINE MINIMIZER BRACKET: DX 0.000593209 0.000201969 DU -8.88827 1.03332 DUDX -29923 -19.7323 10198.8 LINE MINIMIZER REDUCING GRADIENT FROM 60543.1 TO 60.5431 PRESSURE: 637 -6442.95 161.162 -23.5575 161.162 -5796.27 103.171 -23.5575 103.171 -6237.11 GPRESSURE: 637 -6400.13 149.897 -53.0035 156.462 -5754.35 113.455 -63.9366 137.175 -6172.37 ENERGY: 637 1257.3584 905.4768 327.8560 0.0000 -41746.0394 4374.3122 0.0000 0.0000 0.0000 -34881.0361 0.0000 -34881.0361 -34881.0361 0.0000 -6158.7738 -6108.9493 104270.9078 -6158.7738 -6108.9493 PRESSURE: 638 -6461.48 198.302 -41.4361 198.302 -5762.97 47.9556 -41.4361 47.9556 -6203.63 GPRESSURE: 638 -6465.35 172.511 -65.6522 171.236 -5766.7 111.637 -76.2221 125.137 -6162.37 ENERGY: 638 1260.0815 906.8762 327.9445 0.0000 -41757.1992 4369.5053 0.0000 0.0000 0.0000 -34892.7917 0.0000 -34892.7917 -34892.7917 0.0000 -6142.6931 -6131.4732 104270.9078 -6142.6931 -6131.4732 PRESSURE: 639 -6596.59 281.353 -79.2837 281.353 -5797.84 -63.771 -79.2837 -63.771 -6238.76 GPRESSURE: 639 -6586.7 221.358 -92.8755 202.888 -5782.76 112.107 -101.884 103.642 -6129.21 ENERGY: 639 1315.2099 928.2993 328.3866 0.0000 -41779.3680 4367.6163 0.0000 0.0000 0.0000 -34839.8559 0.0000 -34839.8559 -34839.8559 0.0000 -6211.0650 -6166.2231 104270.9078 -6211.0650 -6166.2231 LINE MINIMIZER BRACKET: DX 0.000825245 0.00165049 DU -11.7557 52.9359 DUDX -29669 1181.3 63014.7 PRESSURE: 640 -6458.16 194.464 -39.6167 194.464 -5764.79 53.4913 -39.6167 53.4913 -6205.45 GPRESSURE: 640 -6458.97 170.205 -64.3604 169.738 -5765.61 111.752 -74.9796 126.298 -6163.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 1259.0652 906.4571 327.9316 0.0000 -41756.0873 4369.8697 0.0000 0.0000 0.0000 -34892.7637 0.0000 -34892.7637 -34892.7637 0.0000 -6142.8035 -6129.3852 104270.9078 -6142.8035 -6129.3852 LINE MINIMIZER BRACKET: DX 8.25245e-05 0.00165049 DU -0.0280136 52.9359 DUDX -1904.11 1181.3 63014.7 PRESSURE: 641 -6460.15 196.811 -40.7277 196.811 -5763.64 50.1069 -40.7277 50.1069 -6204.29 GPRESSURE: 641 -6462.88 171.616 -65.1488 170.656 -5766.27 111.681 -75.7382 125.588 -6162.84 ENERGY: 641 1259.6671 906.7060 327.9394 0.0000 -41756.7669 4369.6438 0.0000 0.0000 0.0000 -34892.8106 0.0000 -34892.8106 -34892.8106 0.0000 -6142.6939 -6130.6639 104270.9078 -6142.6939 -6130.6639 LINE MINIMIZER BRACKET: DX 5.04727e-05 3.20518e-05 DU -0.0469108 0.0188972 DUDX -1904.11 -17.079 1181.3 LINE MINIMIZER REDUCING GRADIENT FROM 56606.1 TO 56.6061 PRESSURE: 642 -6414.66 197.919 -48.6847 197.919 -5724.58 60.9054 -48.6847 60.9054 -6174.85 GPRESSURE: 642 -6486.93 199.645 -66.5785 188.95 -5783.36 120.031 -72.3702 106.413 -6213.91 ENERGY: 642 1248.1343 898.7786 327.8335 0.0000 -41765.8349 4366.0454 0.0000 0.0000 0.0000 -34925.0431 0.0000 -34925.0431 -34925.0431 0.0000 -6104.6945 -6161.4026 104270.9078 -6104.6945 -6161.4026 PRESSURE: 643 -6399.19 199.799 -58.1873 199.799 -5715.11 72.2356 -58.1873 72.2356 -6174.83 GPRESSURE: 643 -6507.76 228.208 -68.2253 207.521 -5798.72 129.607 -69.047 88.2252 -6262.76 ENERGY: 643 1251.6589 897.0003 327.7880 0.0000 -41774.9570 4364.5447 0.0000 0.0000 0.0000 -34933.9651 0.0000 -34933.9651 -34933.9651 0.0000 -6096.3754 -6189.7448 104270.9078 -6096.3754 -6189.7448 PRESSURE: 644 -6458.73 205.912 -81.7242 205.912 -5784.95 96.4385 -81.7242 96.4385 -6262.46 GPRESSURE: 644 -6539.9 287.036 -72.1451 245.634 -5824.26 152.488 -62.4297 54.9382 -6353.51 ENERGY: 644 1303.7081 911.8832 327.8769 0.0000 -41793.3120 4367.7768 0.0000 0.0000 0.0000 -34882.0669 0.0000 -34882.0669 -34882.0669 0.0000 -6168.7129 -6239.2231 104270.9078 -6168.7129 -6239.2231 LINE MINIMIZER BRACKET: DX 0.000776037 0.00155207 DU -8.9219 51.8981 DUDX -26501.5 3501.79 63343.7 PRESSURE: 645 -6399.43 199.538 -57.0001 199.538 -5714.69 70.8946 -57.0001 70.8946 -6173.3 GPRESSURE: 645 -6505.48 224.844 -68.0229 205.335 -5797.02 128.434 -69.4343 90.3046 -6257.15 ENERGY: 645 1250.4730 896.8909 327.7902 0.0000 -41773.8879 4364.6123 0.0000 0.0000 0.0000 -34934.1215 0.0000 -34934.1215 -34934.1215 0.0000 -6095.8083 -6186.5506 104270.9078 -6095.8083 -6186.5506 LINE MINIMIZER BRACKET: DX 0.000685444 9.05927e-05 DU -9.07836 0.15646 DUDX -26501.5 3.36834 3501.79 LINE MINIMIZER REDUCING GRADIENT FROM 44222.8 TO 44.2228 PRESSURE: 646 -6521.32 223.253 -70.2934 223.253 -5856.92 89.7779 -70.2934 89.7779 -6255.3 GPRESSURE: 646 -6523.97 239.175 -65.2485 226.169 -5844.76 132.502 -56.5913 81.2344 -6271.29 ENERGY: 646 1255.9821 890.7655 327.7072 0.0000 -41797.6136 4363.6372 0.0000 0.0000 0.0000 -34959.5216 0.0000 -34959.5216 -34959.5216 0.0000 -6211.1785 -6213.3421 104270.9078 -6211.1785 -6213.3421 PRESSURE: 647 -6666.85 249.24 -83.4268 249.24 -6020.91 107.127 -83.4268 107.127 -6361.33 GPRESSURE: 647 -6541.86 254.837 -62.1522 248.122 -5891.2 136.73 -43.486 72.1916 -6285.14 ENERGY: 647 1274.4955 890.2416 327.6941 0.0000 -41821.4400 4364.1264 0.0000 0.0000 0.0000 -34964.8824 0.0000 -34964.8824 -34964.8824 0.0000 -6349.6959 -6239.3992 104270.9078 -6349.6959 -6239.3992 PRESSURE: 648 -7029.23 307.694 -109.306 307.694 -6413.82 137.398 -109.306 137.398 -6646.16 GPRESSURE: 648 -6575.84 290.034 -54.9964 295.242 -5980.16 145.622 -16.5551 54.1811 -6312.48 ENERGY: 648 1350.7258 905.9667 327.8707 0.0000 -41869.4391 4369.5160 0.0000 0.0000 0.0000 -34915.3599 0.0000 -34915.3599 -34915.3599 0.0000 -6696.4028 -6289.4916 104270.9078 -6696.4028 -6289.4916 LINE MINIMIZER BRACKET: DX 0.000800561 0.00160112 DU -5.36085 49.5225 DUDX -19224.6 5816.04 56093.6 PRESSURE: 649 -6630.9 243 -80.3853 243 -5980.85 103.225 -80.3853 103.225 -6334.52 GPRESSURE: 649 -6537.74 251.077 -62.8977 242.919 -5880.51 135.73 -46.5519 74.2872 -6281.93 ENERGY: 649 1269.0307 889.8641 327.6910 0.0000 -41815.8904 4363.8820 0.0000 0.0000 0.0000 -34965.4226 0.0000 -34965.4226 -34965.4226 0.0000 -6315.4230 -6233.3940 104270.9078 -6315.4230 -6233.3940 LINE MINIMIZER BRACKET: DX 0.000614502 0.000186059 DU -5.90108 0.540224 DUDX -19224.6 -8.33886 5816.04 LINE MINIMIZER REDUCING GRADIENT FROM 39348.9 TO 39.3489 PRESSURE: 650 -6613.38 237.377 -73.0867 237.377 -5953.59 101.281 -73.0867 101.281 -6372.37 GPRESSURE: 650 -6523.99 241.514 -80.4613 252.056 -5876.13 154.534 -47.1909 88.5725 -6285.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 1264.3190 885.8061 327.4470 0.0000 -41827.9022 4363.2069 0.0000 0.0000 0.0000 -34987.1232 0.0000 -34987.1232 -34987.1232 0.0000 -6313.1131 -6228.4685 104270.9078 -6313.1131 -6228.4685 PRESSURE: 651 -6614.54 232.3 -66.5077 232.3 -5945.36 98.9596 -66.5077 98.9596 -6429.08 GPRESSURE: 651 -6509.65 232.142 -98.7155 261.214 -5871.71 173.371 -47.953 102.651 -6287.7 ENERGY: 651 1271.0007 885.7726 327.2631 0.0000 -41839.9636 4363.7291 0.0000 0.0000 0.0000 -34992.1981 0.0000 -34992.1981 -34992.1981 0.0000 -6329.6614 -6223.0202 104270.9078 -6329.6614 -6223.0202 PRESSURE: 652 -6673.15 223.801 -55.7474 223.801 -5986.2 93.3649 -55.7474 93.3649 -6598.88 GPRESSURE: 652 -6479.28 214.014 -137.353 279.54 -5862.96 211.214 -49.9615 130.301 -6289.49 ENERGY: 652 1318.7073 897.7232 327.0764 0.0000 -41864.2412 4368.3585 0.0000 0.0000 0.0000 -34952.3758 0.0000 -34952.3758 -34952.3758 0.0000 -6419.4105 -6210.5781 104270.9078 -6419.4105 -6210.5781 LINE MINIMIZER BRACKET: DX 0.000762676 0.00152535 DU -5.07489 39.8223 DUDX -17560.6 4250.7 47993.7 PRESSURE: 653 -6612.87 233.246 -67.7303 233.246 -5945.48 99.434 -67.7303 99.434 -6416.56 GPRESSURE: 653 -6512.52 233.952 -95.1019 259.428 -5872.58 169.692 -47.7938 99.9171 -6287.32 ENERGY: 653 1268.8029 885.4640 327.2942 0.0000 -41837.6120 4363.5335 0.0000 0.0000 0.0000 -34992.5174 0.0000 -34992.5174 -34992.5174 0.0000 -6324.9699 -6224.1368 104270.9078 -6324.9699 -6224.1368 LINE MINIMIZER BRACKET: DX 0.00061403 0.000148646 DU -5.39422 0.319323 DUDX -17560.6 -2.81005 4250.7 LINE MINIMIZER REDUCING GRADIENT FROM 33817.9 TO 33.8179 PRESSURE: 654 -6514.72 245.461 -87.333 245.461 -5888.95 109.336 -87.333 109.336 -6331.1 GPRESSURE: 654 -6516.97 238.726 -108.5 273.17 -5879.77 165.704 -54.0274 99.0904 -6316.62 ENERGY: 654 1259.0232 881.7634 327.2717 0.0000 -41842.9670 4363.2101 0.0000 0.0000 0.0000 -35011.6986 0.0000 -35011.6986 -35011.6986 0.0000 -6244.9210 -6237.7852 104270.9078 -6244.9210 -6237.7852 PRESSURE: 655 -6431.47 258.751 -107.007 258.751 -5847.56 119.177 -107.007 119.177 -6262.56 GPRESSURE: 655 -6520.22 243.26 -121.776 286.612 -5886.26 161.549 -59.8604 98.2067 -6345.88 ENERGY: 655 1258.0463 880.7860 327.2980 0.0000 -41848.3674 4363.9043 0.0000 0.0000 0.0000 -35018.3328 0.0000 -35018.3328 -35018.3328 0.0000 -6180.5297 -6250.7879 104270.9078 -6180.5297 -6250.7879 PRESSURE: 656 -6309.71 288.411 -146.485 288.411 -5809.85 138.584 -146.485 138.584 -6176.09 GPRESSURE: 656 -6523.22 251.481 -147.867 312.496 -5896.93 152.598 -70.2411 96.1338 -6404.1 ENERGY: 656 1282.2646 887.0560 327.4968 0.0000 -41859.2735 4368.3342 0.0000 0.0000 0.0000 -34994.1219 0.0000 -34994.1219 -34994.1219 0.0000 -6098.5520 -6274.7491 104270.9078 -6098.5520 -6274.7491 LINE MINIMIZER BRACKET: DX 0.000753476 0.00150695 DU -6.6342 24.2109 DUDX -17119 -493.306 32590.1 PRESSURE: 657 -6416.61 261.532 -110.957 261.532 -5841.11 121.12 -110.957 121.12 -6250.86 GPRESSURE: 657 -6520.74 244.133 -124.423 289.26 -5887.48 160.679 -60.9859 98.0032 -6351.71 ENERGY: 657 1258.9018 880.9185 327.3092 0.0000 -41849.4524 4364.1649 0.0000 0.0000 0.0000 -35018.1580 0.0000 -35018.1580 -35018.1580 0.0000 -6169.5269 -6253.3090 104270.9078 -6169.5269 -6253.3090 LINE MINIMIZER BRACKET: DX 0.000753476 0.000150695 DU -6.6342 0.17475 DUDX -17119 -493.306 2824.21 PRESSURE: 658 -6429.22 259.164 -107.595 259.164 -5846.56 119.468 -107.595 119.468 -6260.78 GPRESSURE: 658 -6520.31 243.391 -122.17 287.008 -5886.44 161.421 -60.0288 98.1776 -6346.76 ENERGY: 658 1258.1518 880.7988 327.2996 0.0000 -41848.5298 4363.9406 0.0000 0.0000 0.0000 -35018.3390 0.0000 -35018.3390 -35018.3390 0.0000 -6178.8509 -6251.1686 104270.9078 -6178.8509 -6251.1686 LINE MINIMIZER BRACKET: DX 2.2487e-05 0.000128208 DU -0.00625856 0.181008 DUDX -493.306 1.87897 2824.21 LINE MINIMIZER REDUCING GRADIENT FROM 38580.2 TO 38.5802 PRESSURE: 659 -6476.05 261.423 -96.1285 261.423 -5872.99 137.176 -96.1285 137.176 -6295.78 GPRESSURE: 659 -6523.46 246.452 -114.185 284.364 -5883.03 171.727 -59.8298 121.453 -6362.57 ENERGY: 659 1257.2772 880.4743 327.4893 0.0000 -41868.6729 4364.8255 0.0000 0.0000 0.0000 -35038.6066 0.0000 -35038.6066 -35038.6066 0.0000 -6214.9401 -6256.3562 104270.9078 -6214.9401 -6256.3562 PRESSURE: 660 -6539.95 264.444 -84.6047 264.444 -5914.79 153.891 -84.6047 153.891 -6346.47 GPRESSURE: 660 -6525.96 249.858 -106.159 281.77 -5878.04 182.021 -59.2441 144.959 -6377.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 1262.6269 882.9885 327.7237 0.0000 -41888.8974 4366.7771 0.0000 0.0000 0.0000 -35048.7813 0.0000 -35048.7813 -35048.7813 0.0000 -6267.0694 -6260.3820 104270.9078 -6267.0694 -6260.3820 PRESSURE: 661 -6719.03 272.444 -61.4999 272.444 -6044.27 184.229 -61.4999 184.229 -6494.9 GPRESSURE: 661 -6529.06 257.47 -90.1315 276.507 -5863.05 202.497 -57.0005 192.522 -6402.41 ENERGY: 661 1292.2028 896.5145 328.3188 0.0000 -41929.5817 4373.8972 0.0000 0.0000 0.0000 -35038.6485 0.0000 -35038.6485 -35038.6485 0.0000 -6419.4004 -6264.8405 104270.9078 -6419.4004 -6264.8405 LINE MINIMIZER BRACKET: DX 0.000655893 0.00131179 DU -10.1747 10.1328 DUDX -23216.1 -7793.72 23309.9 PRESSURE: 662 -6578.51 266.236 -78.8021 266.236 -5941.56 161.905 -78.8021 161.905 -6377.85 GPRESSURE: 662 -6527 251.693 -102.123 280.482 -5874.92 187.184 -58.8082 156.843 -6383.98 ENERGY: 662 1267.6763 885.3207 327.8577 0.0000 -41899.0869 4368.1606 0.0000 0.0000 0.0000 -35050.0716 0.0000 -35050.0716 -35050.0716 0.0000 -6299.3079 -6261.9678 104270.9078 -6299.3079 -6261.9678 LINE MINIMIZER BRACKET: DX 0.000329411 0.000982375 DU -1.29032 11.4231 DUDX -7793.72 -19.5333 23309.9 LINE MINIMIZER REDUCING GRADIENT FROM 31117 TO 31.117 PRESSURE: 663 -6565.55 268.205 -78.204 268.205 -5958.1 135.155 -78.204 135.155 -6404.17 GPRESSURE: 663 -6527.44 257.404 -109.992 290.785 -5900.73 162.574 -59.0974 153.271 -6354.86 ENERGY: 663 1264.6014 886.3008 327.6257 0.0000 -41914.2329 4369.4617 0.0000 0.0000 0.0000 -35066.2434 0.0000 -35066.2434 -35066.2434 0.0000 -6309.2721 -6261.0062 104270.9078 -6309.2721 -6261.0062 PRESSURE: 664 -6567.28 270.977 -77.69 270.977 -5987.86 108.703 -77.69 108.703 -6446 GPRESSURE: 664 -6527.45 263.417 -117.778 301.306 -5925.82 138.481 -59.1547 149.896 -6325.67 ENERGY: 664 1269.0286 890.1015 327.4275 0.0000 -41929.5089 4371.5667 0.0000 0.0000 0.0000 -35071.3845 0.0000 -35071.3845 -35071.3845 0.0000 -6333.7135 -6259.6483 104270.9078 -6333.7135 -6259.6483 PRESSURE: 665 -6614.95 278.989 -76.9804 278.989 -6086.86 56.8027 -76.9804 56.8027 -6576.13 GPRESSURE: 665 -6526.3 276.41 -133.225 323.019 -5973.69 91.8453 -58.6683 143.761 -6266.95 ENERGY: 665 1300.4661 906.1296 327.1346 0.0000 -41960.4459 4378.2031 0.0000 0.0000 0.0000 -35048.5125 0.0000 -35048.5125 -35048.5125 0.0000 -6425.9810 -6255.6477 104270.9078 -6425.9810 -6255.6477 LINE MINIMIZER BRACKET: DX 0.000697032 0.00139406 DU -5.14117 22.872 DUDX -15293.8 542.099 32293.2 PRESSURE: 666 -6566.46 270.654 -77.7305 270.654 -5984.29 111.338 -77.7305 111.338 -6441.13 GPRESSURE: 666 -6527.48 262.792 -116.996 300.235 -5923.35 140.871 -59.1524 150.228 -6328.61 ENERGY: 666 1268.2479 889.5948 327.4458 0.0000 -41927.9773 4371.3199 0.0000 0.0000 0.0000 -35071.3689 0.0000 -35071.3689 -35071.3689 0.0000 -6330.6268 -6259.8111 104270.9078 -6330.6268 -6259.8111 LINE MINIMIZER BRACKET: DX 6.97032e-05 0.00139406 DU -0.015592 22.872 DUDX -1042.36 542.099 32293.2 PRESSURE: 667 -6566.97 270.861 -77.7033 270.861 -5986.58 109.632 -77.7033 109.632 -6444.26 GPRESSURE: 667 -6527.46 263.194 -117.5 300.925 -5924.95 139.323 -59.1534 150.01 -6326.71 ENERGY: 667 1268.7437 889.9189 327.4340 0.0000 -41928.9664 4371.4784 0.0000 0.0000 0.0000 -35071.3914 0.0000 -35071.3914 -35071.3914 0.0000 -6332.6031 -6259.7051 104270.9078 -6332.6031 -6259.7051 LINE MINIMIZER BRACKET: DX 4.50319e-05 2.46713e-05 DU -0.0224294 0.00683737 DUDX -1042.36 -18.7423 542.099 LINE MINIMIZER REDUCING GRADIENT FROM 28403.2 TO 28.4032 PRESSURE: 668 -6541.43 267.189 -85.9307 267.189 -5936.81 129.472 -85.9307 129.472 -6380.7 GPRESSURE: 668 -6540.06 262.168 -117.278 298.135 -5919.62 145.446 -62.6939 155.401 -6334.6 ENERGY: 668 1261.6308 888.2943 327.2902 0.0000 -41935.7890 4372.1025 0.0000 0.0000 0.0000 -35086.4712 0.0000 -35086.4712 -35086.4712 0.0000 -6286.3164 -6264.7614 104270.9078 -6286.3164 -6264.7614 PRESSURE: 669 -6528 264.343 -94.4701 264.343 -5899.05 149.284 -94.4701 149.284 -6328.77 GPRESSURE: 669 -6552.45 261.389 -117.539 295.418 -5913.93 151.748 -66.6359 160.904 -6341.99 ENERGY: 669 1259.8862 888.8767 327.1793 0.0000 -41942.7801 4373.3817 0.0000 0.0000 0.0000 -35093.4562 0.0000 -35093.4562 -35093.4562 0.0000 -6251.9393 -6269.4567 104270.9078 -6251.9393 -6269.4567 PRESSURE: 670 -6537.47 260.935 -112.387 260.935 -5859.41 188.768 -112.387 188.768 -6259.51 GPRESSURE: 670 -6576.51 260.495 -119.464 290.124 -5901.44 164.789 -75.6724 172.165 -6355.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 1272.4104 896.6694 327.0584 0.0000 -41957.2506 4377.9130 0.0000 0.0000 0.0000 -35083.1995 0.0000 -35083.1995 -35083.1995 0.0000 -6218.7996 -6277.6698 104270.9078 -6218.7996 -6277.6698 LINE MINIMIZER BRACKET: DX 0.000673945 0.00134789 DU -6.98496 10.2567 DUDX -16366.7 -4363.73 19576.1 PRESSURE: 671 -6526.1 263.513 -97.653 263.513 -5888.28 156.487 -97.653 156.487 -6312.72 GPRESSURE: 671 -6556.89 261.174 -117.748 294.455 -5911.78 154.075 -68.1675 162.926 -6344.56 ENERGY: 671 1260.5802 889.6381 327.1472 0.0000 -41945.3694 4374.0112 0.0000 0.0000 0.0000 -35093.9928 0.0000 -35093.9928 -35093.9928 0.0000 -6242.3679 -6271.0761 104270.9078 -6242.3679 -6271.0761 LINE MINIMIZER BRACKET: DX 0.000245625 0.00110226 DU -0.536588 10.7933 DUDX -4363.73 4.18118 19576.1 LINE MINIMIZER REDUCING GRADIENT FROM 28017.9 TO 28.0179 PRESSURE: 672 -6526.6 264.254 -74.6006 264.254 -5904.92 144.292 -74.6006 144.292 -6317.02 GPRESSURE: 672 -6551.2 270.984 -94.9053 299.173 -5944.04 144.169 -51.5909 145.92 -6372.35 ENERGY: 672 1258.3984 889.6225 326.9809 0.0000 -41957.7003 4374.6675 0.0000 0.0000 0.0000 -35108.0311 0.0000 -35108.0311 -35108.0311 0.0000 -6249.5105 -6289.1950 104270.9078 -6249.5105 -6289.1950 PRESSURE: 673 -6538.97 264.641 -51.6847 264.641 -5932.49 131.415 -51.6847 131.415 -6332.09 GPRESSURE: 673 -6545.25 280.642 -72.0765 303.726 -5976.46 134.25 -35.0394 128.76 -6400.19 ENERGY: 673 1261.4190 891.6486 326.8370 0.0000 -41970.2195 4375.9548 0.0000 0.0000 0.0000 -35114.3601 0.0000 -35114.3601 -35114.3601 0.0000 -6267.8494 -6307.2995 104270.9078 -6267.8494 -6307.2995 PRESSURE: 674 -6599.41 264.197 -6.26109 264.197 -6020.47 103.653 -6.26109 103.653 -6394.44 GPRESSURE: 674 -6532.65 299.464 -26.3512 312.319 -6041.84 114.332 -1.89966 93.9546 -6455.84 ENERGY: 674 1283.0387 901.8856 326.6190 0.0000 -41995.8240 4380.4297 0.0000 0.0000 0.0000 -35103.8510 0.0000 -35103.8510 -35103.8510 0.0000 -6338.1074 -6343.4440 104270.9078 -6338.1074 -6343.4440 LINE MINIMIZER BRACKET: DX 0.0006385 0.001277 DU -6.32893 10.5091 DUDX -15948.5 -3868.43 20354.3 PRESSURE: 675 -6545.42 264.69 -44.3745 264.69 -5943.63 127.169 -44.3745 127.169 -6339.18 GPRESSURE: 675 -6543.29 283.703 -64.7644 305.152 -5986.88 131.088 -29.7353 123.255 -6409.09 ENERGY: 675 1263.4811 892.7298 326.7958 0.0000 -41974.2624 4376.4999 0.0000 0.0000 0.0000 -35114.7558 0.0000 -35114.7558 -35114.7558 0.0000 -6276.0754 -6313.0842 104270.9078 -6276.0754 -6313.0842 LINE MINIMIZER BRACKET: DX 0.000204167 0.00107283 DU -0.395775 10.9048 DUDX -3868.43 -2.19494 20354.3 LINE MINIMIZER REDUCING GRADIENT FROM 30407.2 TO 30.4072 PRESSURE: 676 -6584.41 268.062 -58.4135 268.062 -5967.75 134.343 -58.4135 134.343 -6367.73 GPRESSURE: 676 -6551.94 263.62 -76.9251 285.043 -5980.58 136.855 -44.6341 135.63 -6388.55 ENERGY: 676 1263.7388 892.4480 326.5968 0.0000 -41989.0348 4377.4205 0.0000 0.0000 0.0000 -35128.8307 0.0000 -35128.8307 -35128.8307 0.0000 -6306.6281 -6307.0270 104270.9078 -6306.6281 -6307.0270 PRESSURE: 677 -6635.15 271.907 -72.1002 271.907 -6002.67 142.024 -72.1002 142.024 -6407.96 GPRESSURE: 677 -6560.14 243.693 -89.1914 265.002 -5973.91 142.965 -59.4861 148.145 -6368.26 ENERGY: 677 1268.9883 894.2119 326.4203 0.0000 -42004.0016 4379.0017 0.0000 0.0000 0.0000 -35135.3794 0.0000 -35135.3794 -35135.3794 0.0000 -6348.5936 -6300.7697 104270.9078 -6348.5936 -6300.7697 PRESSURE: 678 -6771.65 280.855 -98.5304 280.855 -6104.93 159.049 -98.5304 159.049 -6523.54 GPRESSURE: 678 -6574.91 204.356 -114.08 225.202 -5959.41 156.223 -89.0758 173.605 -6328.42 ENERGY: 678 1294.4278 903.9162 326.1330 0.0000 -42034.5189 4384.1683 0.0000 0.0000 0.0000 -35125.8736 0.0000 -35125.8736 -35125.8736 0.0000 -6466.7079 -6287.5795 104270.9078 -6466.7079 -6287.5795 LINE MINIMIZER BRACKET: DX 0.000586557 0.00117311 DU -6.54865 9.5058 DUDX -17581.1 -4750.71 20964.4 PRESSURE: 679 -6656.86 273.451 -77.0728 273.451 -6018.34 145.011 -77.0728 145.011 -6425.83 GPRESSURE: 679 -6563.04 236.381 -93.752 257.628 -5971.38 145.322 -64.9636 152.819 -6360.86 ENERGY: 679 1272.1897 895.3836 326.3607 0.0000 -42009.5873 4379.7544 0.0000 0.0000 0.0000 -35135.8990 0.0000 -35135.8990 -35135.8990 0.0000 -6367.0129 -6298.4255 104270.9078 -6367.0129 -6298.4255 LINE MINIMIZER BRACKET: DX 0.00021679 0.000956323 DU -0.519587 10.0254 DUDX -4750.71 -5.45687 20964.4 LINE MINIMIZER REDUCING GRADIENT FROM 26924.4 TO 26.9244 PRESSURE: 680 -6609.92 242.516 -61.3552 242.516 -6004.85 147.618 -61.3552 147.618 -6395.58 GPRESSURE: 680 -6569.11 216.098 -86.4312 240.611 -5985.64 139.271 -60.2429 153.414 -6375.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 1267.8234 890.3373 326.4070 0.0000 -42014.2194 4380.5064 0.0000 0.0000 0.0000 -35149.1453 0.0000 -35149.1453 -35149.1453 0.0000 -6336.7841 -6310.1459 104270.9078 -6336.7841 -6310.1459 PRESSURE: 681 -6573.14 211.769 -45.5216 211.769 -6000.89 149.694 -45.5216 149.694 -6374.52 GPRESSURE: 681 -6574.72 195.556 -79.2433 223.29 -5999.27 133.026 -55.5032 153.836 -6390.21 ENERGY: 681 1267.3449 886.8174 326.4771 0.0000 -42019.0336 4381.8006 0.0000 0.0000 0.0000 -35156.5936 0.0000 -35156.5936 -35156.5936 0.0000 -6316.1845 -6321.3993 104270.9078 -6316.1845 -6321.3993 PRESSURE: 682 -6529.98 150.903 -13.6335 150.903 -6021.34 152.228 -13.6335 152.228 -6359.79 GPRESSURE: 682 -6584.45 153.878 -65.3206 187.928 -6024.36 119.943 -46.0306 154.162 -6418.22 ENERGY: 682 1278.0069 884.3632 326.6893 0.0000 -42029.1781 4386.0284 0.0000 0.0000 0.0000 -35154.0903 0.0000 -35154.0903 -35154.0903 0.0000 -6303.7018 -6342.3445 104270.9078 -6303.7018 -6342.3445 LINE MINIMIZER BRACKET: DX 0.000600194 0.00120039 DU -7.44829 2.50334 DUDX -17241.9 -7575.88 11748.1 PRESSURE: 683 -6551.4 187.814 -33.0564 187.814 -6004.38 150.94 -33.0564 150.94 -6364.39 GPRESSURE: 683 -6578.77 179.311 -73.7181 209.541 -6009.43 127.986 -51.7942 154.041 -6401.37 ENERGY: 683 1269.6810 885.1261 326.5488 0.0000 -42022.9274 4383.1966 0.0000 0.0000 0.0000 -35158.3748 0.0000 -35158.3748 -35158.3748 0.0000 -6306.7231 -6329.8557 104270.9078 -6306.7231 -6329.8557 LINE MINIMIZER BRACKET: DX 0.000470639 0.000729749 DU -1.78123 4.28457 DUDX -7575.88 -1.06767 11748.1 LINE MINIMIZER REDUCING GRADIENT FROM 29595.8 TO 29.5958 PRESSURE: 684 -6555.06 192.262 -49.2315 192.262 -6007.99 146.583 -49.2315 146.583 -6370.64 GPRESSURE: 684 -6577.24 182.575 -75.9918 213.687 -6014.13 127.517 -61.2305 158.382 -6398.79 ENERGY: 684 1266.4544 882.4717 326.3733 0.0000 -42031.2974 4384.3700 0.0000 0.0000 0.0000 -35171.6279 0.0000 -35171.6279 -35171.6279 0.0000 -6311.2277 -6330.0548 104270.9078 -6311.2277 -6330.0548 PRESSURE: 685 -6569.57 196.666 -65.3429 196.666 -6021.07 142.548 -65.3429 142.548 -6386.89 GPRESSURE: 685 -6575.68 185.697 -78.3307 217.72 -6018.44 127.346 -70.5479 162.943 -6396 ENERGY: 685 1267.0057 881.5201 326.2229 0.0000 -42039.8543 4386.0771 0.0000 0.0000 0.0000 -35179.0285 0.0000 -35179.0285 -35179.0285 0.0000 -6325.8401 -6330.0395 104270.9078 -6325.8401 -6330.0395 PRESSURE: 686 -6630.97 205.212 -97.3944 205.212 -6075.76 135.617 -97.3944 135.617 -6449.51 GPRESSURE: 686 -6572.42 191.519 -83.1864 225.47 -6025.91 127.995 -88.7923 172.819 -6389.76 ENERGY: 686 1279.5432 884.7044 325.9973 0.0000 -42057.5381 4391.1151 0.0000 0.0000 0.0000 -35176.1782 0.0000 -35176.1782 -35176.1782 0.0000 -6385.4106 -6329.3643 104270.9078 -6385.4106 -6329.3643 LINE MINIMIZER BRACKET: DX 0.000546328 0.00109266 DU -7.40052 2.85025 DUDX -18904.5 -8173.41 13457.5 PRESSURE: 687 -6587.73 199.962 -77.5163 199.962 -6037.34 139.747 -77.5163 139.747 -6405.92 GPRESSURE: 687 -6574.44 187.976 -80.1447 220.711 -6021.48 127.445 -77.5241 166.576 -6393.77 ENERGY: 687 1269.9554 881.9303 326.1256 0.0000 -42046.4684 4387.7302 0.0000 0.0000 0.0000 -35180.7271 0.0000 -35180.7271 -35180.7271 0.0000 -6343.6645 -6329.8948 104270.9078 -6343.6645 -6329.8948 LINE MINIMIZER BRACKET: DX 0.000414151 0.000678505 DU -1.6986 4.54885 DUDX -8173.41 -4.42313 13457.5 LINE MINIMIZER REDUCING GRADIENT FROM 21233.8 TO 21.2338 PRESSURE: 688 -6616.96 191.141 -66.524 191.141 -6060.18 150.782 -66.524 150.782 -6441.03 GPRESSURE: 688 -6578.72 178.34 -80.8903 210.9 -6019.61 133.521 -81.387 168.909 -6398.5 ENERGY: 688 1270.7365 881.5590 326.1010 0.0000 -42058.3097 4388.5151 0.0000 0.0000 0.0000 -35191.3980 0.0000 -35191.3980 -35191.3980 0.0000 -6372.7248 -6332.2755 104270.9078 -6372.7248 -6332.2755 PRESSURE: 689 -6654.26 182.356 -55.4065 182.356 -6090.17 161.377 -55.4065 161.377 -6483.19 GPRESSURE: 689 -6583.09 168.791 -81.5396 201.251 -6017.68 139.352 -85.0364 170.994 -6403.11 ENERGY: 689 1275.2394 882.2016 326.0882 0.0000 -42070.2746 4389.6606 0.0000 0.0000 0.0000 -35197.0848 0.0000 -35197.0848 -35197.0848 0.0000 -6409.2094 -6334.6280 104270.9078 -6409.2094 -6334.6280 PRESSURE: 690 -6753.01 164.766 -32.7341 164.766 -6171.72 181.251 -32.7341 181.251 -6588.83 GPRESSURE: 690 -6592.1 149.909 -82.457 182.39 -6013.72 150.279 -91.5986 174.429 -6412.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 1295.4337 886.5393 326.0981 0.0000 -42094.5941 4393.0468 0.0000 0.0000 0.0000 -35193.4762 0.0000 -35193.4762 -35193.4762 0.0000 -6504.5230 -6339.3086 104270.9078 -6504.5230 -6339.3086 LINE MINIMIZER BRACKET: DX 0.000619226 0.00123845 DU -5.68684 3.60863 DUDX -13205.2 -5159.33 11003.5 PRESSURE: 691 -6682.3 176.735 -48.2132 176.735 -6113.11 167.923 -48.2132 167.923 -6513.86 GPRESSURE: 691 -6585.91 162.718 -81.8776 195.153 -6016.43 142.955 -87.23 172.203 -6406.03 ENERGY: 691 1280.0685 883.1445 326.0862 0.0000 -42077.9877 4390.5829 0.0000 0.0000 0.0000 -35198.1055 0.0000 -35198.1055 -35198.1055 0.0000 -6436.4218 -6336.1236 104270.9078 -6436.4218 -6336.1236 LINE MINIMIZER BRACKET: DX 0.00039573 0.000842721 DU -1.02069 4.62932 DUDX -5159.33 -6.18959 11003.5 LINE MINIMIZER REDUCING GRADIENT FROM 32863.7 TO 32.8637 PRESSURE: 692 -6672.15 186.306 -64.9079 186.306 -6116.41 159.962 -64.9079 159.962 -6504.43 GPRESSURE: 692 -6584.77 176.079 -86.7584 205.935 -6037.99 136.809 -93.5185 165.52 -6419.65 ENERGY: 692 1276.9087 881.0430 326.2416 0.0000 -42087.8465 4391.9181 0.0000 0.0000 0.0000 -35211.7352 0.0000 -35211.7352 -35211.7352 0.0000 -6430.9947 -6347.4716 104270.9078 -6430.9947 -6347.4716 PRESSURE: 693 -6672.14 196.114 -81.5949 196.114 -6128.56 152.121 -81.5949 152.121 -6504.63 GPRESSURE: 693 -6583.39 189.527 -91.7627 216.739 -6058.72 130.591 -99.8561 158.694 -6432.98 ENERGY: 693 1276.7666 880.2371 326.4150 0.0000 -42097.8949 4393.7454 0.0000 0.0000 0.0000 -35220.7307 0.0000 -35220.7307 -35220.7307 0.0000 -6435.1089 -6358.3615 104270.9078 -6435.1089 -6358.3615 PRESSURE: 694 -6702.31 216.343 -114.999 216.343 -6179.59 136.695 -114.999 136.695 -6533.97 GPRESSURE: 694 -6579.62 216.765 -102.186 238.516 -6097.94 117.821 -112.703 144.522 -6458.68 ENERGY: 694 1285.5234 882.5210 326.8160 0.0000 -42118.5715 4398.9061 0.0000 0.0000 0.0000 -35224.8050 0.0000 -35224.8050 -35224.8050 0.0000 -6471.9547 -6378.7492 104270.9078 -6471.9547 -6378.7492 PRESSURE: 695 -6882.05 258.157 -182.221 258.157 -6387.63 107.082 -182.221 107.082 -6708.14 GPRESSURE: 695 -6567.11 272.774 -124.854 282.881 -6166.19 90.9538 -139.243 114.084 -6505.5 ENERGY: 695 1339.4664 902.7420 327.8315 0.0000 -42162.1596 4415.5042 0.0000 0.0000 0.0000 -35176.6155 0.0000 -35176.6155 -35176.6155 0.0000 -6659.2762 -6412.9328 104270.9078 -6659.2762 -6412.9328 LINE MINIMIZER BRACKET: DX 0.000970324 0.00194065 DU -4.0743 48.1896 DUDX -13772.3 5400.74 44475.6 PRESSURE: 696 -6689.78 210.573 -105.598 210.573 -6161.67 140.977 -105.598 140.977 -6521.81 GPRESSURE: 696 -6580.84 209.045 -99.1987 232.357 -6087.25 121.439 -109.069 148.56 -6451.58 ENERGY: 696 1281.8408 881.3527 326.6959 0.0000 -42112.6807 4397.2487 0.0000 0.0000 0.0000 -35225.5425 0.0000 -35225.5425 -35225.5425 0.0000 -6457.7556 -6373.2259 104270.9078 -6457.7556 -6373.2259 LINE MINIMIZER BRACKET: DX 0.000697373 0.000272951 DU -4.81172 0.737422 DUDX -13772.3 -7.83148 5400.74 LINE MINIMIZER REDUCING GRADIENT FROM 31723 TO 31.723 PRESSURE: 697 -6612.71 229.513 -108.199 229.513 -6030.63 136.506 -108.199 136.506 -6414.65 GPRESSURE: 697 -6589.18 211.688 -112.397 232.487 -6020.01 140.184 -121.689 148.725 -6427.53 ENERGY: 697 1270.5027 879.7749 326.7502 0.0000 -42122.2132 4401.0171 0.0000 0.0000 0.0000 -35244.1683 0.0000 -35244.1683 -35244.1683 0.0000 -6352.6630 -6345.5736 104270.9078 -6352.6630 -6345.5736 PRESSURE: 698 -6579.02 250.892 -110.408 250.892 -5939.34 129.642 -110.408 129.642 -6347.79 GPRESSURE: 698 -6598.04 215.765 -125.281 234.524 -5952.73 158.114 -133.677 147.609 -6403.36 ENERGY: 698 1277.3376 884.1395 326.8993 0.0000 -42132.5340 4406.7644 0.0000 0.0000 0.0000 -35237.3933 0.0000 -35237.3933 -35237.3933 0.0000 -6288.7163 -6318.0428 104270.9078 -6288.7163 -6318.0428 LINE MINIMIZER BRACKET: DX 0.000986594 0.000986594 DU -18.6258 6.775 DUDX -31723 -6033.93 19787.1 PRESSURE: 699 -6600.97 234.305 -108.77 234.305 -6005.76 135.123 -108.77 135.123 -6395.42 GPRESSURE: 699 -6591.23 212.515 -115.462 232.794 -6004.32 144.461 -124.575 148.589 -6421.91 ENERGY: 699 1270.4727 880.2622 326.7766 0.0000 -42124.5611 4402.1808 0.0000 0.0000 0.0000 -35244.8688 0.0000 -35244.8688 -35244.8688 0.0000 -6334.0516 -6339.1555 104270.9078 -6334.0516 -6339.1555 LINE MINIMIZER BRACKET: DX 0.00023072 0.000755874 DU -0.7005 7.4755 DUDX -6033.93 -11.2808 19787.1 LINE MINIMIZER REDUCING GRADIENT FROM 21243.3 TO 21.2433 PRESSURE: 700 -6558.33 231.72 -109.127 231.72 -5995.84 121.271 -109.127 121.271 -6395.22 GPRESSURE: 700 -6574.72 224.01 -112.525 244.286 -6003.99 134.556 -116.533 135.567 -6419.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 1267.8185 880.2795 326.6976 0.0000 -42133.6529 4403.9088 0.0000 0.0000 0.0000 -35254.9485 0.0000 -35254.9485 -35254.9485 0.0000 -6316.4647 -6332.6178 104270.9078 -6316.4647 -6332.6178 PRESSURE: 701 -6522.6 229.446 -109.692 229.446 -5992.94 107.338 -109.692 107.338 -6401.68 GPRESSURE: 701 -6558.56 235.554 -109.668 255.902 -6003.78 124.644 -108.59 122.564 -6416.64 ENERGY: 701 1268.2238 881.4037 326.6350 0.0000 -42142.8838 4405.9307 0.0000 0.0000 0.0000 -35260.6907 0.0000 -35260.6907 -35260.6907 0.0000 -6305.7364 -6326.3275 104270.9078 -6305.7364 -6326.3275 PRESSURE: 702 -6471.61 225.645 -111.382 225.645 -6007.75 79.2638 -111.382 79.2638 -6434.32 GPRESSURE: 702 -6527.03 258.642 -104.098 279.365 -6003.37 104.833 -92.9345 96.6511 -6412.18 ENERGY: 702 1278.1828 886.9770 326.5596 0.0000 -42161.7134 4410.8804 0.0000 0.0000 0.0000 -35259.1137 0.0000 -35259.1137 -35259.1137 0.0000 -6304.5618 -6314.1924 104270.9078 -6304.5618 -6314.1924 LINE MINIMIZER BRACKET: DX 0.000577237 0.00115447 DU -5.74214 1.57698 DUDX -13708.9 -6177.22 8896.59 PRESSURE: 703 -6498.41 227.775 -110.29 227.775 -5995.7 95.8877 -110.29 95.8877 -6411.85 GPRESSURE: 703 -6545.51 245.011 -107.36 265.474 -6003.64 116.541 -102.138 111.951 -6414.72 ENERGY: 703 1270.8285 883.1494 326.5960 0.0000 -42150.5339 4407.8095 0.0000 0.0000 0.0000 -35262.1505 0.0000 -35262.1505 -35262.1505 0.0000 -6301.9877 -6321.2881 104270.9078 -6301.9877 -6321.2881 LINE MINIMIZER BRACKET: DX 0.000472707 0.000681767 DU -1.45978 3.03675 DUDX -6177.22 -8.24805 8896.59 LINE MINIMIZER REDUCING GRADIENT FROM 25637.2 TO 25.6372 PRESSURE: 704 -6543.93 243.845 -121.468 243.845 -6023.3 101.65 -121.468 101.65 -6408.99 GPRESSURE: 704 -6553.82 249.318 -118.109 269.211 -6007.41 117.637 -106.808 113.893 -6413.6 ENERGY: 704 1271.6450 882.7609 326.6434 0.0000 -42164.2549 4409.9957 0.0000 0.0000 0.0000 -35273.2098 0.0000 -35273.2098 -35273.2098 0.0000 -6325.4042 -6324.9466 104270.9078 -6325.4042 -6324.9466 PRESSURE: 705 -6596.41 260.217 -132.615 260.217 -6057.57 107.294 -132.615 107.294 -6413.35 GPRESSURE: 705 -6561.94 253.848 -128.82 273.183 -6010.88 118.642 -111.439 115.762 -6412.52 ENERGY: 705 1274.6697 883.3387 326.7042 0.0000 -42178.1387 4412.5098 0.0000 0.0000 0.0000 -35280.9163 0.0000 -35280.9163 -35280.9163 0.0000 -6355.7759 -6328.4475 104270.9078 -6355.7759 -6328.4475 PRESSURE: 706 -6721.99 293.8 -154.829 293.8 -6145.9 118.274 -154.829 118.274 -6443.79 GPRESSURE: 706 -6577.34 263.536 -150.13 281.799 -6016.68 120.461 -120.608 119.355 -6410.35 ENERGY: 706 1287.3920 887.3926 326.8656 0.0000 -42206.3768 4418.5537 0.0000 0.0000 0.0000 -35286.1728 0.0000 -35286.1728 -35286.1728 0.0000 -6437.2269 -6334.7919 104270.9078 -6437.2269 -6334.7919 PRESSURE: 707 -7055.04 364.153 -199.004 364.153 -6400.13 138.316 -199.004 138.316 -6591.61 GPRESSURE: 707 -6604.3 285.465 -192.326 301.735 -6022.32 122.721 -138.595 125.367 -6405.13 ENERGY: 707 1340.0276 907.0858 327.3469 0.0000 -42264.7034 4434.9640 0.0000 0.0000 0.0000 -35255.2791 0.0000 -35255.2791 -35255.2791 0.0000 -6682.2619 -6343.9121 104270.9078 -6682.2619 -6343.9121 LINE MINIMIZER BRACKET: DX 0.000993727 0.00198745 DU -5.25652 30.8937 DUDX -12116.9 1574.5 29694.6 PRESSURE: 708 -6706.2 289.886 -152.29 289.886 -6134.42 117.043 -152.29 117.043 -6438.84 GPRESSURE: 708 -6575.63 262.376 -147.698 280.758 -6016.09 120.271 -119.567 118.959 -6410.62 ENERGY: 708 1285.4784 886.7315 326.8444 0.0000 -42203.1061 4417.7902 0.0000 0.0000 0.0000 -35286.2615 0.0000 -35286.2615 -35286.2615 0.0000 -6426.4857 -6334.1124 104270.9078 -6426.4857 -6334.1124 LINE MINIMIZER BRACKET: DX 0.000879757 0.00011397 DU -5.3452 0.0886746 DUDX -12116.9 -6.20074 1574.5 LINE MINIMIZER REDUCING GRADIENT FROM 33637.7 TO 33.6377 PRESSURE: 709 -6630.46 290.989 -114.199 290.989 -6068.88 76.2396 -114.199 76.2396 -6428.8 GPRESSURE: 709 -6572.37 267.792 -135.534 285.039 -6003.3 88.4346 -99.681 73.0483 -6434.31 ENERGY: 709 1277.7393 883.3995 326.8971 0.0000 -42218.2494 4424.0565 0.0000 0.0000 0.0000 -35306.1571 0.0000 -35306.1571 -35306.1571 0.0000 -6376.0472 -6336.6604 104270.9078 -6376.0472 -6336.6604 PRESSURE: 710 -6591.11 292.121 -77.3489 292.121 -6038.98 34.415 -77.3489 34.415 -6454.67 GPRESSURE: 710 -6566.93 272.682 -122.964 288.868 -5989.61 56.1045 -79.5647 27.1441 -6457.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 1282.5365 884.3107 327.0303 0.0000 -42234.1453 4432.2423 0.0000 0.0000 0.0000 -35308.0254 0.0000 -35308.0254 -35308.0254 0.0000 -6361.5840 -6337.9928 104270.9078 -6361.5840 -6337.9928 PRESSURE: 711 -6620.29 294.693 -7.85265 294.693 -6083.55 -52.9277 -7.85265 -52.9277 -6613.48 GPRESSURE: 711 -6548.11 281.211 -96.7829 295.468 -5957.29 -10.4501 -38.8764 -65.0197 -6500.12 ENERGY: 711 1329.9352 898.8210 327.5416 0.0000 -42268.1724 4454.9196 0.0000 0.0000 0.0000 -35256.9549 0.0000 -35256.9549 -35256.9549 0.0000 -6439.1054 -6335.1735 104270.9078 -6439.1054 -6335.1735 LINE MINIMIZER BRACKET: DX 0.000858707 0.00171741 DU -1.86833 51.0705 DUDX -12701.8 8363.48 51331.5 PRESSURE: 712 -6602.4 291.655 -91.8231 291.655 -6046.6 51.1631 -91.8231 51.1631 -6440.1 GPRESSURE: 712 -6569.38 270.789 -128.005 287.389 -5995.17 69.0192 -87.5799 45.3836 -6448.34 ENERGY: 712 1279.1326 883.4420 326.9678 0.0000 -42227.7471 4428.7566 0.0000 0.0000 0.0000 -35309.4481 0.0000 -35309.4481 -35309.4481 0.0000 -6363.0334 -6337.6303 104270.9078 -6363.0334 -6337.6303 LINE MINIMIZER BRACKET: DX 0.000517991 0.000340717 DU -3.29096 1.42263 DUDX -12701.8 -17.3897 8363.48 LINE MINIMIZER REDUCING GRADIENT FROM 27135.7 TO 27.1357 PRESSURE: 713 -6541.85 290.015 -131.488 290.015 -5960.61 66.5948 -131.488 66.5948 -6396.73 GPRESSURE: 713 -6550.61 269.78 -135.667 272.408 -5972.94 84.1232 -107.527 70.9799 -6404.84 ENERGY: 713 1272.6185 879.2453 326.8302 0.0000 -42238.9169 4433.7772 0.0000 0.0000 0.0000 -35326.4457 0.0000 -35326.4457 -35326.4457 0.0000 -6299.7303 -6309.4646 104270.9078 -6299.7303 -6309.4646 PRESSURE: 714 -6510.96 289.55 -170.617 289.55 -5903.64 81.354 -170.617 81.354 -6384.62 GPRESSURE: 714 -6531.06 269.425 -143.229 258.47 -5949.37 98.2599 -127.399 95.8175 -6360.64 ENERGY: 714 1278.8674 878.5411 326.7514 0.0000 -42250.7042 4440.3353 0.0000 0.0000 0.0000 -35326.2090 0.0000 -35326.2090 -35326.2090 0.0000 -6266.4066 -6280.3599 104270.9078 -6266.4066 -6280.3599 LINE MINIMIZER BRACKET: DX 0.000943503 0.000943503 DU -16.9976 0.236725 DUDX -27135.7 -8905.04 9412.11 PRESSURE: 715 -6523.13 289.654 -150.566 289.654 -5929.31 73.8889 -150.566 73.8889 -6386.95 GPRESSURE: 715 -6541.21 269.536 -139.335 265.51 -5961.67 91.1456 -117.177 83.1804 -6383.46 ENERGY: 715 1274.0629 878.4671 326.7845 0.0000 -42244.5725 4436.7690 0.0000 0.0000 0.0000 -35328.4890 0.0000 -35328.4890 -35328.4890 0.0000 -6279.7963 -6295.4485 104270.9078 -6279.7963 -6295.4485 LINE MINIMIZER BRACKET: DX 0.000458824 0.000484679 DU -2.0433 2.28002 DUDX -8905.04 -12.1974 9412.11 LINE MINIMIZER REDUCING GRADIENT FROM 27491.3 TO 27.4913 PRESSURE: 716 -6559.02 283.863 -134.014 283.863 -5957.15 69.6295 -134.014 69.6295 -6404.04 GPRESSURE: 716 -6566.16 268.774 -130.275 260.477 -5966.48 79.8172 -109.303 78.5947 -6395.65 ENERGY: 716 1274.8715 876.5611 326.6930 0.0000 -42256.9189 4439.6770 0.0000 0.0000 0.0000 -35339.1164 0.0000 -35339.1164 -35339.1164 0.0000 -6306.7381 -6309.4322 104270.9078 -6306.7381 -6309.4322 PRESSURE: 717 -6602.2 278.271 -117.811 278.271 -5992.18 65.0766 -117.811 65.0766 -6427.9 GPRESSURE: 717 -6590.82 268.011 -121.445 255.544 -5970.94 68.4022 -101.669 73.8909 -6407.61 ENERGY: 717 1278.0449 875.6747 326.6141 0.0000 -42269.4298 4442.9585 0.0000 0.0000 0.0000 -35346.1375 0.0000 -35346.1375 -35346.1375 0.0000 -6340.7609 -6323.1231 104270.9078 -6340.7609 -6323.1231 PRESSURE: 718 -6709.99 267.651 -86.45 267.651 -6083.46 55.0597 -86.45 55.0597 -6496.01 GPRESSURE: 718 -6638.87 266.473 -104.51 245.983 -5978.5 45.3294 -87.1401 64.1727 -6430.73 ENERGY: 718 1291.5166 876.9575 326.4956 0.0000 -42294.9132 4450.6810 0.0000 0.0000 0.0000 -35349.2626 0.0000 -35349.2626 -35349.2626 0.0000 -6429.8187 -6349.3676 104270.9078 -6429.8187 -6349.3676 PRESSURE: 719 -7010.41 248.571 -27.9443 248.571 -6349.4 30.7238 -27.9443 30.7238 -6713.31 GPRESSURE: 719 -6728.96 263.474 -73.7384 228.194 -5986.8 -2.04313 -61.2017 43.2243 -6472.49 ENERGY: 719 1347.3628 891.7083 326.4230 0.0000 -42347.6702 4471.0726 0.0000 0.0000 0.0000 -35311.1035 0.0000 -35311.1035 -35311.1035 0.0000 -6691.0389 -6396.0819 104270.9078 -6691.0389 -6396.0819 LINE MINIMIZER BRACKET: DX 0.000904917 0.00180983 DU -3.12503 38.159 DUDX -11502 4650.15 37720.4 PRESSURE: 720 -6676.13 270.614 -95.3058 270.614 -6054.42 58.0653 -95.3058 58.0653 -6473.71 GPRESSURE: 720 -6625.25 266.907 -109.27 248.676 -5976.56 51.9846 -91.2064 67.0061 -6424.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 1286.6760 876.1730 326.5241 0.0000 -42287.5411 4448.3037 0.0000 0.0000 0.0000 -35349.8642 0.0000 -35349.8642 -35349.8642 0.0000 -6401.4207 -6342.0165 104270.9078 -6401.4207 -6342.0165 LINE MINIMIZER BRACKET: DX 0.000645278 0.00025964 DU -3.72669 0.601654 DUDX -11502 -4.89712 4650.15 LINE MINIMIZER REDUCING GRADIENT FROM 26659.8 TO 26.6598 PRESSURE: 721 -6680.04 257.501 -104.244 257.501 -6042.44 84.3715 -104.244 84.3715 -6517.98 GPRESSURE: 721 -6599.91 271.157 -104.159 249.998 -5954.58 63.9918 -97.5973 92.3066 -6431.21 ENERGY: 721 1286.9591 875.5015 326.3679 0.0000 -42309.4774 4454.3453 0.0000 0.0000 0.0000 -35366.3036 0.0000 -35366.3036 -35366.3036 0.0000 -6413.4872 -6328.5675 104270.9078 -6413.4872 -6328.5675 PRESSURE: 722 -6712.04 245.295 -112.916 245.295 -6057.08 110.197 -112.916 110.197 -6591.03 GPRESSURE: 722 -6573.23 275.178 -99.1341 251.127 -5932.32 75.5863 -104.127 117.236 -6438.09 ENERGY: 722 1297.2078 879.0121 326.2696 0.0000 -42331.9287 4461.7380 0.0000 0.0000 0.0000 -35367.7012 0.0000 -35367.7012 -35367.7012 0.0000 -6453.3833 -6314.5483 104270.9078 -6453.3833 -6314.5483 PRESSURE: 723 -6859.61 223.263 -129.574 223.263 -6164.83 159.976 -129.574 159.976 -6823.09 GPRESSURE: 723 -6514.63 282.336 -89.6798 252.632 -5885.92 97.6764 -118.005 166.027 -6450.45 ENERGY: 723 1348.1450 898.5580 326.2439 0.0000 -42378.3233 4480.8697 0.0000 0.0000 0.0000 -35324.5066 0.0000 -35324.5066 -35324.5066 0.0000 -6615.8448 -6283.6679 104270.9078 -6615.8448 -6283.6679 LINE MINIMIZER BRACKET: DX 0.000897061 0.00179412 DU -1.39752 43.1945 DUDX -9974.68 6901.9 41458.9 PRESSURE: 724 -6695.63 250.176 -109.421 250.176 -6047.92 99.725 -109.421 99.725 -6557.77 GPRESSURE: 724 -6584.32 273.575 -101.18 250.697 -5941.45 70.9035 -101.451 107.108 -6435.32 ENERGY: 724 1291.8166 877.0753 326.3027 0.0000 -42322.7112 4458.5549 0.0000 0.0000 0.0000 -35368.9618 0.0000 -35368.9618 -35368.9618 0.0000 -6433.7705 -6320.3633 104270.9078 -6433.7705 -6320.3633 LINE MINIMIZER BRACKET: DX 0.000531128 0.000365933 DU -2.65811 1.26059 DUDX -9974.68 -9.255 6901.9 LINE MINIMIZER REDUCING GRADIENT FROM 23141.5 TO 23.1415 PRESSURE: 725 -6604.02 247.246 -86.3061 247.246 -5974.48 107.971 -86.3061 107.971 -6457.13 GPRESSURE: 725 -6562.6 254.758 -88.0232 242.473 -5932.15 84.6138 -89.735 114.751 -6424.75 ENERGY: 725 1283.3988 875.0269 326.1694 0.0000 -42333.1588 4463.3583 0.0000 0.0000 0.0000 -35385.2053 0.0000 -35385.2053 -35385.2053 0.0000 -6345.2104 -6306.5013 104270.9078 -6345.2104 -6306.5013 PRESSURE: 726 -6534.98 244.49 -63.2976 244.49 -5923.3 115.258 -63.2976 115.258 -6380.35 GPRESSURE: 726 -6539.83 236.094 -75.3686 234.106 -5921.35 98.0506 -78.53 121.927 -6413.64 ENERGY: 726 1282.5871 875.4469 326.0785 0.0000 -42344.0061 4469.2753 0.0000 0.0000 0.0000 -35390.6183 0.0000 -35390.6183 -35390.6183 0.0000 -6279.5437 -6291.6072 104270.9078 -6279.5437 -6291.6072 PRESSURE: 727 -6463.84 239.728 -17.5758 239.728 -5886.52 126.866 -17.5758 126.866 -6298.07 GPRESSURE: 727 -6490.11 199.448 -51.6344 217.21 -5894.45 124.282 -57.7225 135.035 -6388.99 ENERGY: 727 1303.6420 883.6971 326.0207 0.0000 -42366.8594 4484.6795 0.0000 0.0000 0.0000 -35368.8200 0.0000 -35368.8200 -35368.8200 0.0000 -6216.1449 -6257.8506 104270.9078 -6216.1449 -6257.8506 LINE MINIMIZER BRACKET: DX 0.000936077 0.00187215 DU -5.41306 21.7983 DUDX -11565.1 14.4101 23337.8 PRESSURE: 728 -6540.88 244.758 -65.5883 244.758 -5927.43 114.561 -65.5883 114.561 -6386.96 GPRESSURE: 728 -6542.17 237.953 -76.6035 234.95 -5922.51 96.7058 -79.6216 121.216 -6414.78 ENERGY: 728 1282.3274 875.2938 326.0857 0.0000 -42342.9045 4468.6320 0.0000 0.0000 0.0000 -35390.5657 0.0000 -35390.5657 -35390.5657 0.0000 -6285.0894 -6293.1535 104270.9078 -6285.0894 -6293.1535 LINE MINIMIZER BRACKET: DX 9.36077e-05 0.00187215 DU -0.0526628 21.7983 DUDX -1144.75 14.4101 23337.8 PRESSURE: 729 -6535.55 244.519 -63.5285 244.519 -5923.7 115.184 -63.5285 115.184 -6381 GPRESSURE: 729 -6540.06 236.282 -75.4937 234.193 -5921.46 97.9113 -78.641 121.851 -6413.75 ENERGY: 729 1282.5577 875.4305 326.0792 0.0000 -42343.8945 4469.2105 0.0000 0.0000 0.0000 -35390.6166 0.0000 -35390.6166 -35390.6166 0.0000 -6280.0819 -6291.7563 104270.9078 -6280.0819 -6291.7563 LINE MINIMIZER BRACKET: DX 9.36077e-06 0.00187215 DU -0.00169381 21.7983 DUDX -101.519 14.4101 23337.8 PRESSURE: 730 -6535.03 244.493 -63.3207 244.493 -5923.34 115.252 -63.3207 115.252 -6380.42 GPRESSURE: 730 -6539.85 236.112 -75.3811 234.115 -5921.37 98.0373 -78.5411 121.92 -6413.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 1282.5841 875.4452 326.0786 0.0000 -42343.9950 4469.2688 0.0000 0.0000 0.0000 -35390.6183 0.0000 -35390.6183 -35390.6183 0.0000 -6279.5978 -6291.6224 104270.9078 -6279.5978 -6291.6224 LINE MINIMIZER BRACKET: DX 9.36077e-07 0.00187215 DU -4.98882e-05 21.7983 DUDX 2.81545 14.4101 23337.8 PRESSURE: 731 -6534.98 244.49 -63.2976 244.49 -5923.3 115.258 -63.2976 115.258 -6380.35 GPRESSURE: 731 -6539.83 236.094 -75.3686 234.106 -5921.35 98.0506 -78.53 121.927 -6413.64 ENERGY: 731 1282.5871 875.4469 326.0785 0.0000 -42344.0061 4469.2753 0.0000 0.0000 0.0000 -35390.6183 0.0000 -35390.6183 -35390.6183 0.0000 -6279.5437 -6291.6072 104270.9078 -6279.5437 -6291.6072 LINE MINIMIZER REDUCING GRADIENT FROM 33935.6 TO 33.9356 PRESSURE: 732 -6561.82 242.037 -51.7802 242.037 -5955.3 107.453 -51.7802 107.453 -6403.21 GPRESSURE: 732 -6533.32 235.15 -66.6878 246.715 -5933.92 103.945 -69.1492 122.119 -6413.51 ENERGY: 732 1282.3920 876.8408 325.9034 0.0000 -42371.1743 4476.9806 0.0000 0.0000 0.0000 -35409.0575 0.0000 -35409.0575 -35409.0575 0.0000 -6306.7767 -6293.5850 104270.9078 -6306.7767 -6293.5850 PRESSURE: 733 -6620.79 240.586 -39.3462 240.586 -6019.45 98.5127 -39.3462 98.5127 -6459.35 GPRESSURE: 733 -6524.15 233.934 -58.0147 259.054 -5944.22 109.38 -59.6827 121.637 -6412.28 ENERGY: 733 1292.1409 881.6185 325.7714 0.0000 -42398.8828 4486.3349 0.0000 0.0000 0.0000 -35413.0171 0.0000 -35413.0171 -35413.0171 0.0000 -6366.5298 -6293.5492 104270.9078 -6366.5298 -6293.5492 PRESSURE: 734 -6834.37 240.378 -11.7765 240.378 -6242.37 77.1942 -11.7765 77.1942 -6670.87 GPRESSURE: 734 -6496.37 230.63 -40.846 282.856 -5956.67 118.994 -40.6166 118.751 -6404.83 ENERGY: 734 1342.0914 901.3931 325.6326 0.0000 -42455.8821 4510.4339 0.0000 0.0000 0.0000 -35376.3312 0.0000 -35376.3312 -35376.3312 0.0000 -6582.5386 -6285.9589 104270.9078 -6582.5386 -6285.9589 LINE MINIMIZER BRACKET: DX 0.00075425 0.0015085 DU -3.95965 36.686 DUDX -14891.4 4466.1 44531.1 PRESSURE: 735 -6604.42 240.834 -42.2917 240.834 -6001.89 100.655 -42.2917 100.655 -6443.5 GPRESSURE: 735 -6526.53 234.239 -60.0122 256.242 -5942.07 108.156 -61.8712 121.793 -6412.67 ENERGY: 735 1289.0138 880.2201 325.7979 0.0000 -42392.4682 4484.0336 0.0000 0.0000 0.0000 -35413.4027 0.0000 -35413.4027 -35413.4027 0.0000 -6349.9365 -6293.7583 104270.9078 -6349.9365 -6293.7583 LINE MINIMIZER BRACKET: DX 0.000580897 0.000173353 DU -4.34524 0.38559 DUDX -14891.4 -15.8919 4466.1 LINE MINIMIZER REDUCING GRADIENT FROM 23547.2 TO 23.5472 PRESSURE: 736 -6595.92 226.101 -43.278 226.101 -6035.34 118.824 -43.278 118.824 -6461.63 GPRESSURE: 736 -6518.39 222.84 -61.6064 257.856 -5957.19 117.041 -58.1331 126.749 -6393.85 ENERGY: 736 1291.0490 882.5860 325.7587 0.0000 -42415.7100 4489.1906 0.0000 0.0000 0.0000 -35427.1257 0.0000 -35427.1257 -35427.1257 0.0000 -6364.2959 -6289.8104 104270.9078 -6364.2959 -6289.8104 PRESSURE: 737 -6611.51 212.622 -42.936 212.622 -6094.14 135.534 -42.936 135.534 -6506.48 GPRESSURE: 737 -6509.54 212.135 -63.0913 260.119 -5972.08 125.561 -54.1778 131.33 -6374.34 ENERGY: 737 1304.1590 887.9515 325.7619 0.0000 -42439.3304 4495.5107 0.0000 0.0000 0.0000 -35425.9472 0.0000 -35425.9472 -35425.9472 0.0000 -6404.0429 -6285.3224 104270.9078 -6404.0429 -6285.3224 LINE MINIMIZER BRACKET: DX 0.000898251 0.000898251 DU -13.723 1.17847 DUDX -23547.2 -6992.61 9617.41 PRESSURE: 738 -6599.59 220.298 -43.3062 220.298 -6057 126.044 -43.3062 126.044 -6477.29 GPRESSURE: 738 -6514.8 218.27 -62.2564 258.753 -5963.48 120.678 -56.505 128.728 -6385.76 ENERGY: 738 1295.2187 884.4795 325.7550 0.0000 -42425.6115 4491.7066 0.0000 0.0000 0.0000 -35428.4518 0.0000 -35428.4518 -35428.4518 0.0000 -6377.9580 -6288.0106 104270.9078 -6377.9580 -6288.0106 LINE MINIMIZER BRACKET: DX 0.000378172 0.000520079 DU -1.32604 2.50451 DUDX -6992.61 -8.59952 9617.41 LINE MINIMIZER REDUCING GRADIENT FROM 23648.2 TO 23.6482 PRESSURE: 739 -6555.05 222.264 -38.2009 222.264 -6021.93 125.19 -38.2009 125.19 -6453.97 GPRESSURE: 739 -6512.45 213.353 -57.2607 257.167 -5960.19 123.518 -45.7044 125.608 -6389.61 ENERGY: 739 1291.6750 883.2576 325.7205 0.0000 -42431.4529 4493.3062 0.0000 0.0000 0.0000 -35437.4937 0.0000 -35437.4937 -35437.4937 0.0000 -6343.6514 -6287.4163 104270.9078 -6343.6514 -6287.4163 PRESSURE: 740 -6516.06 224.367 -32.8322 224.367 -5992.3 124.196 -32.8322 124.196 -6436.64 GPRESSURE: 740 -6509.74 208.466 -52.2172 255.629 -5956.48 126.409 -34.8487 122.492 -6393.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 1289.6417 882.6750 325.6933 0.0000 -42437.3977 4495.1786 0.0000 0.0000 0.0000 -35444.2090 0.0000 -35444.2090 -35444.2090 0.0000 -6315.0005 -6286.5163 104270.9078 -6315.0005 -6286.5163 PRESSURE: 741 -6454.78 228.922 -21.3657 228.922 -5949.25 121.759 -21.3657 121.759 -6419.7 GPRESSURE: 741 -6503.3 198.747 -42.0144 252.669 -5947.67 132.338 -13.0267 116.27 -6400.15 ENERGY: 741 1290.0875 883.4311 325.6609 0.0000 -42449.5938 4499.7647 0.0000 0.0000 0.0000 -35450.6497 0.0000 -35450.6497 -35450.6497 0.0000 -6274.5799 -6283.7079 104270.9078 -6274.5799 -6283.7079 PRESSURE: 742 -6397.78 239.135 4.40675 239.135 -5927.29 115.016 4.40675 115.016 -6456.7 GPRESSURE: 742 -6484.96 179.308 -21.0383 246.999 -5924.01 144.899 31.1366 103.964 -6410.9 ENERGY: 742 1308.9972 892.6512 325.6830 0.0000 -42475.1772 4512.4856 0.0000 0.0000 0.0000 -35435.3602 0.0000 -35435.3602 -35435.3602 0.0000 -6260.5923 -6273.2915 104270.9078 -6260.5923 -6273.2915 LINE MINIMIZER BRACKET: DX 0.000863471 0.00172694 DU -6.44068 15.2895 DUDX -12857 -2041.83 19825.2 PRESSURE: 743 -6445.16 229.898 -18.9696 229.898 -5943.24 121.195 -18.9696 121.195 -6419.16 GPRESSURE: 743 -6501.81 196.823 -39.9658 252.105 -5945.69 133.547 -8.65476 115.025 -6401.41 ENERGY: 743 1290.8971 883.8901 325.6579 0.0000 -42452.0818 4500.8199 0.0000 0.0000 0.0000 -35450.8168 0.0000 -35450.8168 -35450.8168 0.0000 -6269.1852 -6282.9721 104270.9078 -6269.1852 -6282.9721 LINE MINIMIZER BRACKET: DX 0.000172694 0.00155425 DU -0.167087 15.4566 DUDX -2041.83 127.739 19825.2 PRESSURE: 744 -6446.08 229.799 -19.2166 229.799 -5943.8 121.253 -19.2166 121.253 -6419.18 GPRESSURE: 744 -6501.96 197.015 -40.1768 252.161 -5945.9 133.426 -9.09816 115.151 -6401.3 ENERGY: 744 1290.8054 883.8396 325.6581 0.0000 -42451.8329 4500.7123 0.0000 0.0000 0.0000 -35450.8175 0.0000 -35450.8175 -35450.8175 0.0000 -6269.6871 -6283.0511 104270.9078 -6269.6871 -6283.0511 LINE MINIMIZER BRACKET: DX 0.000155425 1.72694e-05 DU -0.167815 0.000728286 DUDX -2041.83 -89.3506 127.739 PRESSURE: 745 -6445.76 229.833 -19.1346 229.833 -5943.61 121.233 -19.1346 121.233 -6419.17 GPRESSURE: 745 -6501.91 196.95 -40.1071 252.142 -5945.83 133.467 -8.94948 115.108 -6401.33 ENERGY: 745 1290.8363 883.8566 325.6580 0.0000 -42451.9166 4500.7488 0.0000 0.0000 0.0000 -35450.8169 0.0000 -35450.8169 -35450.8169 0.0000 -6269.5120 -6283.0205 104270.9078 -6269.5120 -6283.0205 LINE MINIMIZER BRACKET: DX 0.000155425 5.86604e-06 DU -0.167815 0.000613031 DUDX -2041.83 -89.3506 -15.6202 PRESSURE: 746 -6446.08 229.799 -19.2166 229.799 -5943.8 121.253 -19.2166 121.253 -6419.18 GPRESSURE: 746 -6501.96 197.015 -40.1768 252.161 -5945.9 133.426 -9.09816 115.151 -6401.3 ENERGY: 746 1290.8054 883.8396 325.6581 0.0000 -42451.8329 4500.7123 0.0000 0.0000 0.0000 -35450.8175 0.0000 -35450.8175 -35450.8175 0.0000 -6269.6871 -6283.0511 104270.9078 -6269.6871 -6283.0511 LINE MINIMIZER REDUCING GRADIENT FROM 27104.2 TO 27.1042 PRESSURE: 747 -6485.83 232.078 -45.4183 232.078 -5946.6 121.987 -45.4183 121.987 -6372.63 GPRESSURE: 747 -6501.69 204.392 -56.0664 254.137 -5953.25 142.96 -27.8136 135.709 -6379.47 ENERGY: 747 1287.8393 884.3817 325.5371 0.0000 -42469.2532 4505.9468 0.0000 0.0000 0.0000 -35465.5483 0.0000 -35465.5483 -35465.5483 0.0000 -6268.3518 -6278.1351 104270.9078 -6268.3518 -6278.1351 PRESSURE: 748 -6551.21 234.169 -70.7669 234.169 -5973.71 121.402 -70.7669 121.402 -6354.9 GPRESSURE: 748 -6499.85 211.351 -72.2901 255.803 -5958.96 152.545 -46.6129 156.134 -6357.57 ENERGY: 748 1294.6938 887.7841 325.4554 0.0000 -42487.1589 4512.5369 0.0000 0.0000 0.0000 -35466.6888 0.0000 -35466.6888 -35466.6888 0.0000 -6293.2724 -6272.1274 104270.9078 -6293.2724 -6272.1274 PRESSURE: 749 -6758.75 237.514 -119.261 237.514 -6099.98 116.051 -119.261 116.051 -6405.45 GPRESSURE: 749 -6491.06 223.853 -105.893 258.118 -5964.65 171.825 -84.6964 196.536 -6312.72 ENERGY: 749 1338.1299 903.1837 325.4120 0.0000 -42524.4584 4530.0281 0.0000 0.0000 0.0000 -35427.7047 0.0000 -35427.7047 -35427.7047 0.0000 -6421.3928 -6256.1418 104270.9078 -6421.3928 -6256.1418 LINE MINIMIZER BRACKET: DX 0.000792669 0.00158534 DU -1.14041 38.9841 DUDX -10029.7 7170.55 42164.5 PRESSURE: 750 -6520.88 233.298 -60.3193 233.298 -5959.47 121.84 -60.3193 121.84 -6358.81 GPRESSURE: 750 -6500.83 208.479 -65.5015 255.121 -5956.78 148.577 -38.78 147.676 -6366.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 1290.6430 886.0195 325.4846 0.0000 -42479.6443 4509.6242 0.0000 0.0000 0.0000 -35467.8730 0.0000 -35467.8730 -35467.8730 0.0000 -6279.7182 -6274.7780 104270.9078 -6279.7182 -6274.7780 LINE MINIMIZER BRACKET: DX 0.000462566 0.000330103 DU -2.3247 1.18429 DUDX -10029.7 -10.9557 7170.55 LINE MINIMIZER REDUCING GRADIENT FROM 19641.8 TO 19.6418 WRITING COORDINATES TO DCD FILE AT STEP 750 PRESSURE: 751 -6534.18 218.295 -50.0405 218.295 -5959.92 120.411 -50.0405 120.411 -6370.21 GPRESSURE: 751 -6497.04 209.942 -55.9479 252.178 -5932.85 135.864 -40.9779 143.052 -6365.18 ENERGY: 751 1291.5929 884.3566 325.7099 0.0000 -42497.0916 4513.9875 0.0000 0.0000 0.0000 -35481.4447 0.0000 -35481.4447 -35481.4447 0.0000 -6288.1023 -6265.0240 104270.9078 -6288.1023 -6265.0240 PRESSURE: 752 -6567.05 203.635 -39.8379 203.635 -5978.41 118.522 -39.8379 118.522 -6401.49 GPRESSURE: 752 -6492.96 211.256 -46.2996 249.048 -5907.58 123.18 -42.9845 138.359 -6363.14 ENERGY: 752 1298.1824 885.1245 325.9674 0.0000 -42514.9234 4519.2924 0.0000 0.0000 0.0000 -35486.3568 0.0000 -35486.3568 -35486.3568 0.0000 -6315.6486 -6254.5594 104270.9078 -6315.6486 -6254.5594 PRESSURE: 753 -6691.11 175.271 -19.7451 175.271 -6069 113.192 -19.7451 113.192 -6522.88 GPRESSURE: 753 -6483.32 213.404 -26.6558 242.189 -5852.53 97.8521 -46.3493 128.715 -6356.68 ENERGY: 753 1328.2965 893.9905 326.5771 0.0000 -42551.7259 4532.8998 0.0000 0.0000 0.0000 -35469.9619 0.0000 -35469.9619 -35469.9619 0.0000 -6427.6663 -6230.8430 104270.9078 -6427.6663 -6230.8430 LINE MINIMIZER BRACKET: DX 0.000911162 0.00182232 DU -4.91207 16.3949 DUDX -10152.7 -620.788 18670.9 PRESSURE: 754 -6575.96 200.751 -37.8202 200.751 -5984.28 118.091 -37.8202 118.091 -6410.12 GPRESSURE: 754 -6492.09 211.51 -44.3696 248.407 -5902.37 120.651 -43.3719 137.416 -6362.65 ENERGY: 754 1300.1767 885.5706 326.0227 0.0000 -42518.5367 4520.4700 0.0000 0.0000 0.0000 -35486.2968 0.0000 -35486.2968 -35486.2968 0.0000 -6323.4511 -6252.3727 104270.9078 -6323.4511 -6252.3727 LINE MINIMIZER BRACKET: DX 0.000911162 0.000182232 DU -4.91207 0.0600006 DUDX -10152.7 -620.788 1292.95 PRESSURE: 755 -6569.87 202.686 -39.1808 202.686 -5980.25 118.389 -39.1808 118.389 -6404.22 GPRESSURE: 755 -6492.68 211.335 -45.6722 248.834 -5905.89 122.36 -43.1144 138.056 -6362.98 ENERGY: 755 1298.8091 885.2595 325.9853 0.0000 -42516.1022 4519.6728 0.0000 0.0000 0.0000 -35486.3755 0.0000 -35486.3755 -35486.3755 0.0000 -6318.1140 -6253.8485 104270.9078 -6318.1140 -6253.8485 LINE MINIMIZER BRACKET: DX 5.95383e-05 0.000122694 DU -0.0187304 0.078731 DUDX -620.788 4.15106 1292.95 LINE MINIMIZER REDUCING GRADIENT FROM 28486 TO 28.486 PRESSURE: 756 -6582.89 226.515 -71.3245 226.515 -5947.64 121.986 -71.3245 121.986 -6384.26 GPRESSURE: 756 -6497.23 228.633 -49.5767 257.221 -5880.54 119.973 -61.7666 145.978 -6326.5 ENERGY: 756 1294.7084 882.7150 326.4220 0.0000 -42530.5875 4525.6487 0.0000 0.0000 0.0000 -35501.0935 0.0000 -35501.0935 -35501.0935 0.0000 -6304.9295 -6234.7561 104270.9078 -6304.9295 -6234.7561 PRESSURE: 757 -6622.66 250.482 -104.266 250.482 -5940.68 125.369 -104.266 125.369 -6391.56 GPRESSURE: 757 -6500.45 245.786 -53.9638 265.418 -5853.56 117.486 -80.5948 153.667 -6288.32 ENERGY: 757 1299.4698 882.8941 326.8934 0.0000 -42545.5789 4533.0001 0.0000 0.0000 0.0000 -35503.3215 0.0000 -35503.3215 -35503.3215 0.0000 -6318.3014 -6214.1103 104270.9078 -6318.3014 -6214.1103 PRESSURE: 758 -6782.26 298.534 -172.468 298.534 -6003.24 131.01 -172.468 131.01 -6486.86 GPRESSURE: 758 -6502.25 279.396 -63.9728 280.997 -5794.07 112.017 -118.555 168.103 -6205.67 ENERGY: 758 1336.0612 891.3641 327.9395 0.0000 -42577.1195 4552.1387 0.0000 0.0000 0.0000 -35469.6160 0.0000 -35469.6160 -35469.6160 0.0000 -6424.1189 -6167.3280 104270.9078 -6424.1189 -6167.3280 LINE MINIMIZER BRACKET: DX 0.000734276 0.00146855 DU -2.22804 33.7055 DUDX -11582.1 5527.95 40589.6 PRESSURE: 759 -6606.89 242.732 -93.5411 242.732 -5940.14 124.331 -93.5411 124.331 -6386.23 GPRESSURE: 759 -6499.55 240.267 -52.4929 262.793 -5862.46 118.326 -74.4964 151.237 -6300.84 ENERGY: 759 1296.9578 882.5395 326.7375 0.0000 -42540.6823 4530.4723 0.0000 0.0000 0.0000 -35503.9753 0.0000 -35503.9753 -35503.9753 0.0000 -6311.0847 -6220.9511 104270.9078 -6311.0847 -6220.9511 LINE MINIMIZER BRACKET: DX 0.000497246 0.00023703 DU -2.8818 0.653759 DUDX -11582.1 -21.2151 5527.95 LINE MINIMIZER REDUCING GRADIENT FROM 21537.4 TO 21.5374 PRESSURE: 760 -6546.01 239.172 -92.224 239.172 -5896.22 107.615 -92.224 107.615 -6297.07 GPRESSURE: 760 -6512.07 235.39 -58.123 250.091 -5856.56 101.907 -77.5002 130.833 -6277.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 1290.1682 878.0337 326.9965 0.0000 -42548.2804 4535.9468 0.0000 0.0000 0.0000 -35517.1352 0.0000 -35517.1352 -35517.1352 0.0000 -6246.4339 -6215.2390 104270.9078 -6246.4339 -6215.2390 PRESSURE: 761 -6505.22 234.862 -91.1251 234.862 -5871.93 90.5371 -91.1251 90.5371 -6229.88 GPRESSURE: 761 -6523.56 230.112 -63.6041 237.008 -5849.27 85.5796 -80.0674 110.517 -6252.02 ENERGY: 761 1289.9000 876.1213 327.2842 0.0000 -42556.2532 4542.4946 0.0000 0.0000 0.0000 -35520.4530 0.0000 -35520.4530 -35520.4530 0.0000 -6202.3431 -6208.2841 104270.9078 -6202.3431 -6208.2841 PRESSURE: 762 -6483.35 223.929 -89.7778 223.929 -5881.77 54.9918 -89.7778 54.9918 -6160.96 GPRESSURE: 762 -6542.72 218.303 -74.0903 209.565 -5830.02 53.0238 -83.8059 70.0012 -6197.55 ENERGY: 762 1308.9493 880.0326 327.9467 0.0000 -42573.3452 4559.0034 0.0000 0.0000 0.0000 -35497.4132 0.0000 -35497.4132 -35497.4132 0.0000 -6175.3595 -6190.0940 104270.9078 -6175.3595 -6190.0940 LINE MINIMIZER BRACKET: DX 0.000839174 0.00167835 DU -3.31784 23.0399 DUDX -9823.65 1917.24 25599.4 PRESSURE: 763 -6510.51 235.62 -91.288 235.62 -5874.57 93.3532 -91.288 93.3532 -6239.36 GPRESSURE: 763 -6521.76 231.002 -62.7188 239.173 -5850.57 88.241 -79.679 113.83 -6256.21 ENERGY: 763 1289.4986 876.2568 327.2353 0.0000 -42554.9262 4541.3503 0.0000 0.0000 0.0000 -35520.5852 0.0000 -35520.5852 -35520.5852 0.0000 -6208.1455 -6209.5137 104270.9078 -6208.1455 -6209.5137 LINE MINIMIZER BRACKET: DX 0.000702152 0.000137022 DU -3.45005 0.132213 DUDX -9823.65 -2.95604 1917.24 LINE MINIMIZER REDUCING GRADIENT FROM 23117.7 TO 23.1177 PRESSURE: 764 -6532.99 233.39 -85.6565 233.39 -5863.82 101.311 -85.6565 101.311 -6267.32 GPRESSURE: 764 -6503.87 231.374 -60.0974 230.438 -5824.02 104.056 -76.3068 118.136 -6254.79 ENERGY: 764 1291.2636 875.9096 327.2526 0.0000 -42575.7742 4547.4500 0.0000 0.0000 0.0000 -35533.8984 0.0000 -35533.8984 -35533.8984 0.0000 -6221.3734 -6194.2241 104270.9078 -6221.3734 -6194.2241 PRESSURE: 765 -6576.6 231.958 -79.8737 231.958 -5873.82 109.245 -79.8737 109.245 -6317.98 GPRESSURE: 765 -6484.36 231.933 -57.9501 221.88 -5796.11 119.993 -73.1989 122.551 -6252.93 ENERGY: 765 1299.6076 878.0211 327.2989 0.0000 -42597.0144 4554.6807 0.0000 0.0000 0.0000 -35537.4061 0.0000 -35537.4061 -35537.4061 0.0000 -6256.1316 -6177.7998 104270.9078 -6256.1316 -6177.7998 PRESSURE: 766 -6727.22 231.618 -67.5349 231.618 -5955.8 124.725 -67.5349 124.725 -6486.44 GPRESSURE: 766 -6440.05 233.786 -54.7495 205.418 -5735.85 152.214 -67.4166 131.721 -6247.02 ENERGY: 766 1336.3042 889.5552 327.4827 0.0000 -42640.6846 4572.7252 0.0000 0.0000 0.0000 -35514.6172 0.0000 -35514.6172 -35514.6172 0.0000 -6389.8178 -6140.9749 104270.9078 -6389.8178 -6140.9749 LINE MINIMIZER BRACKET: DX 0.000786619 0.00157324 DU -3.50768 22.7889 DUDX -10706.3 1802.9 27271 PRESSURE: 767 -6569.01 232.114 -80.7084 232.114 -5871.1 108.106 -80.7084 108.106 -6309.3 GPRESSURE: 767 -6487.26 231.84 -58.2225 223.103 -5800.21 117.69 -73.6237 121.908 -6253.24 ENERGY: 767 1297.9990 877.5663 327.2904 0.0000 -42593.9319 4553.5684 0.0000 0.0000 0.0000 -35537.5078 0.0000 -35537.5078 -35537.5078 0.0000 -6249.8025 -6180.2366 104270.9078 -6249.8025 -6180.2366 LINE MINIMIZER BRACKET: DX 0.000673382 0.000113237 DU -3.60945 0.101764 DUDX -10706.3 -5.36442 1802.9 LINE MINIMIZER REDUCING GRADIENT FROM 19684.6 TO 19.6846 PRESSURE: 768 -6600.77 245.627 -84.0086 245.627 -5892.9 105.854 -84.0086 105.854 -6298.08 GPRESSURE: 768 -6502.75 241.363 -58.227 227.683 -5822.59 119.169 -68.7615 119.55 -6247.87 ENERGY: 768 1299.4078 877.8309 327.1990 0.0000 -42613.4377 4559.4299 0.0000 0.0000 0.0000 -35549.5703 0.0000 -35549.5703 -35549.5703 0.0000 -6263.9162 -6191.0695 104270.9078 -6263.9162 -6191.0695 PRESSURE: 769 -6650.69 260.172 -87.0926 260.172 -5932.9 103.532 -87.0926 103.532 -6306.08 GPRESSURE: 769 -6516.73 251.387 -58.0119 232.79 -5844.13 120.6 -63.6201 116.935 -6241.8 ENERGY: 769 1307.1784 879.9540 327.1323 0.0000 -42633.2490 4566.2038 0.0000 0.0000 0.0000 -35552.7805 0.0000 -35552.7805 -35552.7805 0.0000 -6296.5566 -6200.8845 104270.9078 -6296.5566 -6200.8845 PRESSURE: 770 -6804.89 292.33 -92.5023 292.33 -6067.4 98.2719 -92.5023 98.2719 -6379.4 GPRESSURE: 770 -6539.91 272.931 -56.8518 244.537 -5884.48 123.175 -52.4768 110.78 -6227.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 1341.8147 889.7939 327.0805 0.0000 -42673.8441 4582.6383 0.0000 0.0000 0.0000 -35532.5167 0.0000 -35532.5167 -35532.5167 0.0000 -6417.2305 -6217.2234 104270.9078 -6417.2305 -6217.2234 LINE MINIMIZER BRACKET: DX 0.000836799 0.0016736 DU -3.21023 20.2637 DUDX -9136.67 1446.13 22818.5 PRESSURE: 771 -6642.8 258.117 -86.6731 258.117 -5926.36 103.851 -86.6731 103.851 -6303.86 GPRESSURE: 771 -6514.92 249.981 -58.0435 232.057 -5841.24 120.401 -64.3299 117.302 -6242.68 ENERGY: 771 1305.7392 879.5535 327.1399 0.0000 -42630.5208 4565.2214 0.0000 0.0000 0.0000 -35552.8668 0.0000 -35552.8668 -35552.8668 0.0000 -6291.0058 -6199.6128 104270.9078 -6291.0058 -6199.6128 LINE MINIMIZER BRACKET: DX 0.000722257 0.000114542 DU -3.29657 0.0863476 DUDX -9136.67 -5.47279 1446.13 LINE MINIMIZER REDUCING GRADIENT FROM 25631.7 TO 25.6317 PRESSURE: 772 -6581.47 251.544 -68.5034 251.544 -5879.45 98.1551 -68.5034 98.1551 -6277.16 GPRESSURE: 772 -6509.42 247.582 -55.2913 223.06 -5819.43 116.238 -52.6859 104.503 -6241.11 ENERGY: 772 1300.1339 879.1843 326.9317 0.0000 -42645.5154 4572.3349 0.0000 0.0000 0.0000 -35566.9306 0.0000 -35566.9306 -35566.9306 0.0000 -6246.0262 -6189.9837 104270.9078 -6246.0262 -6189.9837 PRESSURE: 773 -6542.59 245.859 -50.3678 245.859 -5854.74 92.0898 -50.3678 92.0898 -6273.67 GPRESSURE: 773 -6501.47 245.759 -52.5071 214.48 -5795.84 111.792 -41.1933 91.4654 -6238.22 ENERGY: 773 1300.0763 881.1236 326.7629 0.0000 -42660.8846 4580.6323 0.0000 0.0000 0.0000 -35572.2895 0.0000 -35572.2895 -35572.2895 0.0000 -6223.6662 -6178.5117 104270.9078 -6223.6662 -6178.5117 PRESSURE: 774 -6531.56 237.494 -14.1589 237.494 -5871.42 78.6056 -14.1589 78.6056 -6335.92 GPRESSURE: 774 -6477.5 244.205 -46.9216 198.937 -5742.63 102.159 -18.7918 64.7239 -6228.08 ENERGY: 774 1316.7582 891.9649 326.5482 0.0000 -42692.7785 4601.0084 0.0000 0.0000 0.0000 -35556.4988 0.0000 -35556.4988 -35556.4988 0.0000 -6246.2977 -6149.4020 104270.9078 -6246.2977 -6149.4020 LINE MINIMIZER BRACKET: DX 0.000717555 0.00143511 DU -5.35893 15.7907 DUDX -13556.4 -1373.65 23514.8 PRESSURE: 775 -6537.51 244.842 -46.7583 244.842 -5852.44 90.8391 -46.7583 90.8391 -6275.79 GPRESSURE: 775 -6499.59 245.477 -51.9619 212.825 -5790.89 110.883 -38.9297 88.8423 -6237.52 ENERGY: 775 1300.7328 881.7893 326.7340 0.0000 -42664.0073 4582.4386 0.0000 0.0000 0.0000 -35572.3126 0.0000 -35572.3126 -35572.3126 0.0000 -6221.9122 -6175.9982 104270.9078 -6221.9122 -6175.9982 LINE MINIMIZER BRACKET: DX 0.000143511 0.0012916 DU -0.0230721 15.8138 DUDX -1373.65 1080.13 23514.8 PRESSURE: 776 -6539.61 245.286 -48.3202 245.286 -5853.34 91.384 -48.3202 91.384 -6274.75 GPRESSURE: 776 -6500.43 245.602 -52.1903 213.549 -5793.05 111.28 -39.9049 89.9838 -6237.83 ENERGY: 776 1300.4196 881.4882 326.7464 0.0000 -42662.6467 4581.6463 0.0000 0.0000 0.0000 -35572.3462 0.0000 -35572.3462 -35572.3462 0.0000 -6222.5667 -6177.1039 104270.9078 -6222.5667 -6177.1039 LINE MINIMIZER BRACKET: DX 8.1052e-05 6.2459e-05 DU -0.0566674 0.0335952 DUDX -1373.65 11.417 1080.13 LINE MINIMIZER REDUCING GRADIENT FROM 22049.4 TO 22.0494 PRESSURE: 777 -6510.91 248.068 -48.8878 248.068 -5793.6 95.4798 -48.8878 95.4798 -6207.25 GPRESSURE: 777 -6475.27 252.216 -53.8909 218.736 -5784.78 121.188 -36.5753 103.535 -6192.98 ENERGY: 777 1296.2004 882.2055 326.4023 0.0000 -42676.9477 4588.2281 0.0000 0.0000 0.0000 -35583.9115 0.0000 -35583.9115 -35583.9115 0.0000 -6170.5878 -6151.0109 104270.9078 -6170.5878 -6151.0109 PRESSURE: 778 -6503.77 252.88 -48.6936 252.88 -5755.65 99.722 -48.6936 99.722 -6160.24 GPRESSURE: 778 -6449.52 259.803 -55.2995 224.897 -5775.92 131.123 -32.9127 116.962 -6147.21 ENERGY: 778 1299.7546 885.1739 326.1037 0.0000 -42691.5691 4595.8265 0.0000 0.0000 0.0000 -35584.7103 0.0000 -35584.7103 -35584.7103 0.0000 -6139.8861 -6124.2172 104270.9078 -6139.8861 -6124.2172 PRESSURE: 779 -6553.74 268.382 -45.9049 268.382 -5744.96 108.435 -45.9049 108.435 -6128 GPRESSURE: 779 -6395.87 277.741 -57.2686 239.967 -5755.95 151.253 -24.6001 143.589 -6053.14 ENERGY: 779 1330.3087 897.8825 325.6445 0.0000 -42721.8809 4614.2706 0.0000 0.0000 0.0000 -35553.7746 0.0000 -35553.7746 -35553.7746 0.0000 -6142.2307 -6068.3220 104270.9078 -6142.2307 -6068.3220 LINE MINIMIZER BRACKET: DX 0.000766852 0.0015337 DU -0.798835 30.9357 DUDX -8076.71 5981.34 34477 PRESSURE: 780 -6504.15 250.608 -48.8677 250.608 -5769.13 97.8861 -48.8677 97.8861 -6177.72 GPRESSURE: 780 -6460.53 256.478 -54.7316 222.181 -5779.76 126.871 -34.5085 111.242 -6166.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 1297.2894 883.6344 326.2253 0.0000 -42685.2959 4592.4636 0.0000 0.0000 0.0000 -35585.6832 0.0000 -35585.6832 -35585.6832 0.0000 -6150.3322 -6135.6888 104270.9078 -6150.3322 -6135.6888 LINE MINIMIZER BRACKET: DX 0.000440298 0.000326553 DU -1.77173 0.972895 DUDX -8076.71 -17.4628 5981.34 LINE MINIMIZER REDUCING GRADIENT FROM 17946.6 TO 17.9466 PRESSURE: 781 -6483.12 250.809 -44.3113 250.809 -5778.14 102.005 -44.3113 102.005 -6162.28 GPRESSURE: 781 -6456.93 255.895 -46.0056 225 -5778.99 119.969 -22.4568 109.454 -6144.8 ENERGY: 781 1298.0124 883.2438 325.9058 0.0000 -42702.5559 4598.0162 0.0000 0.0000 0.0000 -35597.3776 0.0000 -35597.3776 -35597.3776 0.0000 -6141.1793 -6126.9087 104270.9078 -6141.1793 -6126.9087 PRESSURE: 782 -6478.8 251.279 -40.2625 251.279 -5803.31 106.219 -40.2625 106.219 -6162.53 GPRESSURE: 782 -6452.24 255.991 -37.2876 228.222 -5777.67 113.169 -10.6666 107.867 -6121.79 ENERGY: 782 1302.7850 884.6101 325.6188 0.0000 -42720.0749 4604.3508 0.0000 0.0000 0.0000 -35602.7103 0.0000 -35602.7103 -35602.7103 0.0000 -6148.2126 -6117.2343 104270.9078 -6148.2126 -6117.2343 PRESSURE: 783 -6519.79 253.24 -33.5311 253.24 -5901.62 114.918 -33.5311 114.918 -6210.06 GPRESSURE: 783 -6439.08 258.394 -19.722 236.062 -5772.72 99.9677 12.279 105.342 -6072.67 ENERGY: 783 1324.3730 892.6536 325.1461 0.0000 -42755.9070 4619.4927 0.0000 0.0000 0.0000 -35594.2416 0.0000 -35594.2416 -35594.2416 0.0000 -6210.4946 -6094.8212 104270.9078 -6210.4946 -6094.8212 LINE MINIMIZER BRACKET: DX 0.000828875 0.00165775 DU -5.33263 8.4687 DUDX -10269.7 -2590.3 12855.1 PRESSURE: 784 -6481.1 251.517 -39.0071 251.517 -5815.39 107.663 -39.0071 107.663 -6166.19 GPRESSURE: 784 -6450.41 256.193 -34.3493 229.414 -5777.07 110.914 -6.75002 107.383 -6113.87 ENERGY: 784 1305.2956 885.4666 325.5297 0.0000 -42726.0326 4606.6632 0.0000 0.0000 0.0000 -35603.0776 0.0000 -35603.0776 -35603.0776 0.0000 -6154.2242 -6113.7823 104270.9078 -6154.2242 -6113.7823 LINE MINIMIZER BRACKET: DX 0.000278877 0.00137887 DU -0.367315 8.83602 DUDX -2590.3 -2.69319 12855.1 LINE MINIMIZER REDUCING GRADIENT FROM 24153.4 TO 24.1534 PRESSURE: 785 -6445.36 245.919 -50.6702 245.919 -5802.2 124.713 -50.6702 124.713 -6154.92 GPRESSURE: 785 -6420.52 249.463 -44.4172 231.85 -5747.78 119.387 -17.1145 122.665 -6099.47 ENERGY: 785 1302.4430 885.6744 325.2832 0.0000 -42742.5222 4613.7197 0.0000 0.0000 0.0000 -35615.4020 0.0000 -35615.4020 -35615.4020 0.0000 -6134.1614 -6089.2590 104270.9078 -6134.1614 -6089.2590 PRESSURE: 786 -6430.35 240.87 -62.8702 240.87 -5810.96 141.433 -62.8702 141.433 -6164.93 GPRESSURE: 786 -6388.96 242.91 -54.5907 234.394 -5716.63 127.499 -27.7704 137.333 -6084.18 ENERGY: 786 1305.8126 888.0621 325.0748 0.0000 -42759.3850 4621.9027 0.0000 0.0000 0.0000 -35618.5328 0.0000 -35618.5328 -35618.5328 0.0000 -6135.4128 -6063.2590 104270.9078 -6135.4128 -6063.2590 PRESSURE: 787 -6461.6 232.083 -89.0194 232.083 -5894.28 173.557 -89.0194 173.557 -6248.07 GPRESSURE: 787 -6319.72 230.088 -75.3035 239.603 -5648.33 142.565 -50.007 164.716 -6050.3 ENERGY: 787 1331.6090 899.3312 324.7730 0.0000 -42794.2421 4641.8705 0.0000 0.0000 0.0000 -35596.6584 0.0000 -35596.6584 -35596.6584 0.0000 -6201.3174 -6006.1167 104270.9078 -6201.3174 -6006.1167 LINE MINIMIZER BRACKET: DX 0.000698453 0.00139691 DU -3.13082 21.8744 DUDX -11080.8 2159.2 29308.9 PRESSURE: 788 -6431.38 241.661 -60.8505 241.661 -5808.01 138.744 -60.8505 138.744 -6161.85 GPRESSURE: 788 -6394.21 243.969 -52.9307 233.979 -5721.79 126.209 -26.0179 134.994 -6086.71 ENERGY: 788 1304.8378 887.5261 325.1060 0.0000 -42756.6145 4620.4937 0.0000 0.0000 0.0000 -35618.6508 0.0000 -35618.6508 -35618.6508 0.0000 -6133.7450 -6067.5737 104270.9078 -6133.7450 -6067.5737 LINE MINIMIZER BRACKET: DX 0.000584921 0.000113533 DU -3.24885 0.11803 DUDX -11080.8 -6.11835 2159.2 LINE MINIMIZER REDUCING GRADIENT FROM 19240.7 TO 19.2407 PRESSURE: 789 -6387.71 231.876 -56.7188 231.876 -5777.85 126.385 -56.7188 126.385 -6095.39 GPRESSURE: 789 -6378.78 235.276 -63.15 237.792 -5741.53 117.168 -32.2751 129.656 -6089.4 ENERGY: 789 1300.4230 884.9767 325.0830 0.0000 -42766.2446 4626.3973 0.0000 0.0000 0.0000 -35629.3645 0.0000 -35629.3645 -35629.3645 0.0000 -6086.9813 -6069.9029 104270.9078 -6086.9813 -6069.9029 PRESSURE: 790 -6360.8 222.249 -52.3151 222.249 -5765.71 114.33 -52.3151 114.33 -6047.2 GPRESSURE: 790 -6361.51 226.617 -73.1811 241.588 -5760.49 108.618 -38.3116 124.666 -6091.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 1301.8681 884.3685 325.0846 0.0000 -42776.1608 4633.2161 0.0000 0.0000 0.0000 -35631.6235 0.0000 -35631.6235 -35631.6235 0.0000 -6057.9004 -6071.1325 104270.9078 -6057.9004 -6071.1325 PRESSURE: 791 -6356.89 203.261 -42.8798 203.261 -5795.01 91.1977 -42.8798 91.1977 -6005.38 GPRESSURE: 791 -6320.87 209.225 -92.7573 248.929 -5795.59 93.0827 -49.8313 115.841 -6093.15 ENERGY: 791 1322.3348 888.9544 325.1617 0.0000 -42796.8709 4649.7477 0.0000 0.0000 0.0000 -35610.6722 0.0000 -35610.6722 -35610.6722 0.0000 -6052.4266 -6069.8703 104270.9078 -6052.4266 -6069.8703 LINE MINIMIZER BRACKET: DX 0.000776276 0.00155255 DU -2.25895 20.9513 DUDX -8363.43 2533.43 24482.3 PRESSURE: 792 -6365.56 224.48 -53.3639 224.48 -5766.92 117.12 -53.3639 117.12 -6056.8 GPRESSURE: 792 -6365.69 228.633 -70.8652 240.711 -5756.14 110.575 -36.9287 125.808 -6091.01 ENERGY: 792 1301.0091 884.3370 325.0820 0.0000 -42773.8276 4631.5458 0.0000 0.0000 0.0000 -35631.8536 0.0000 -35631.8536 -35631.8536 0.0000 -6063.0943 -6070.9506 104270.9078 -6063.0943 -6070.9506 LINE MINIMIZER BRACKET: DX 0.000595632 0.000180644 DU -2.48905 0.230095 DUDX -8363.43 -5.41383 2533.43 LINE MINIMIZER REDUCING GRADIENT FROM 19606.2 TO 19.6062 PRESSURE: 793 -6387.21 228.945 -53.6951 228.945 -5781.94 129.383 -53.6951 129.383 -6099.48 GPRESSURE: 793 -6376.83 230.575 -67.4911 241.593 -5756.81 119.254 -39.6131 125.37 -6106.23 ENERGY: 793 1303.6710 881.9528 325.1896 0.0000 -42791.7126 4638.0032 0.0000 0.0000 0.0000 -35642.8960 0.0000 -35642.8960 -35642.8960 0.0000 -6089.5456 -6079.9581 104270.9078 -6089.5456 -6079.9581 PRESSURE: 794 -6426.15 233.731 -53.9554 233.731 -5814.11 141.958 -53.9554 141.958 -6160.17 GPRESSURE: 794 -6386.19 232.52 -63.8842 242.49 -5756.13 127.989 -42.0698 124.832 -6120.53 ENERGY: 794 1311.4045 881.2503 325.3189 0.0000 -42809.9168 4645.3475 0.0000 0.0000 0.0000 -35646.5954 0.0000 -35646.5954 -35646.5954 0.0000 -6133.4774 -6087.6174 104270.9078 -6133.4774 -6087.6174 PRESSURE: 795 -6555.24 244.489 -54.3452 244.489 -5929.49 167.751 -54.3452 167.751 -6335.22 GPRESSURE: 795 -6398.66 236.624 -55.9176 244.497 -5750.26 145.493 -46.2365 123.303 -6146.08 ENERGY: 795 1342.2634 884.8751 325.6422 0.0000 -42847.2593 4662.8286 0.0000 0.0000 0.0000 -35631.6500 0.0000 -35631.6500 -35631.6500 0.0000 -6273.3170 -6098.3358 104270.9078 -6273.3170 -6098.3358 LINE MINIMIZER BRACKET: DX 0.000750521 0.00150104 DU -3.69942 14.9454 DUDX -9843.02 -4.46786 20007.7 PRESSURE: 796 -6435.96 234.754 -54.006 234.754 -5822.56 144.494 -54.006 144.494 -6174.44 GPRESSURE: 796 -6387.79 232.938 -63.1371 242.698 -5755.8 129.729 -42.5383 124.698 -6123.25 ENERGY: 796 1313.5631 881.3113 325.3474 0.0000 -42813.5891 4646.9256 0.0000 0.0000 0.0000 -35646.4417 0.0000 -35646.4417 -35646.4417 0.0000 -6144.3218 -6088.9457 104270.9078 -6144.3218 -6088.9457 LINE MINIMIZER BRACKET: DX 0.000750521 0.000150104 DU -3.69942 0.153752 DUDX -9843.02 -4.46786 1974.74 PRESSURE: 797 -6427.09 233.833 -53.9617 233.833 -5814.92 142.211 -53.9617 142.211 -6161.56 GPRESSURE: 797 -6386.35 232.563 -63.8111 242.512 -5756.1 128.163 -42.1182 124.818 -6120.8 ENERGY: 797 1311.6112 881.2534 325.3217 0.0000 -42810.2823 4645.5037 0.0000 0.0000 0.0000 -35646.5923 0.0000 -35646.5923 -35646.5923 0.0000 -6134.5254 -6087.7475 104270.9078 -6134.5254 -6087.7475 LINE MINIMIZER BRACKET: DX 0.000750521 1.50104e-05 DU -3.69942 0.0031576 DUDX -9843.02 -4.46786 193.254 PRESSURE: 798 -6426.24 233.741 -53.9567 233.741 -5814.19 141.984 -53.9567 141.984 -6160.31 GPRESSURE: 798 -6386.21 232.524 -63.8777 242.492 -5756.13 128.007 -42.0753 124.831 -6120.55 ENERGY: 798 1311.4251 881.2506 325.3192 0.0000 -42809.9534 4645.3631 0.0000 0.0000 0.0000 -35646.5953 0.0000 -35646.5953 -35646.5953 0.0000 -6133.5822 -6087.6307 104270.9078 -6133.5822 -6087.6307 LINE MINIMIZER BRACKET: DX 0.000750521 1.50104e-06 DU -3.69942 0.000138454 DUDX -9843.02 -4.46786 15.3057 LINE MINIMIZER REDUCING GRADIENT FROM 22480.4 TO 22.4804 PRESSURE: 799 -6464.39 236.261 -54.0074 236.261 -5842.34 145.504 -54.0074 145.504 -6192.11 GPRESSURE: 799 -6391.35 236.602 -58.2883 242.093 -5762.77 137.517 -52.3097 133.077 -6107.53 ENERGY: 799 1313.1347 881.0402 325.4963 0.0000 -42831.7776 4653.4260 0.0000 0.0000 0.0000 -35658.6806 0.0000 -35658.6806 -35658.6806 0.0000 -6166.2784 -6087.2181 104270.9078 -6166.2784 -6087.2181 PRESSURE: 800 -6520.75 238.698 -54.3661 238.698 -5889.62 149.05 -54.3661 149.05 -6244.69 GPRESSURE: 800 -6393.73 240.327 -52.6999 241.387 -5767.74 147.184 -62.5336 141.199 -6093.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 1319.5013 882.4316 325.7023 0.0000 -42853.9703 4662.5205 0.0000 0.0000 0.0000 -35663.8146 0.0000 -35663.8146 -35663.8146 0.0000 -6218.3503 -6084.8639 104270.9078 -6218.3503 -6084.8639 PRESSURE: 801 -6687.35 243.138 -56.2526 243.138 -6041.28 156.008 -56.2526 156.008 -6411.86 GPRESSURE: 801 -6389.08 246.515 -41.5284 238.836 -5772.33 167.046 -82.9589 157.136 -6059.82 ENERGY: 801 1346.5249 889.9965 326.1993 0.0000 -42899.4547 4683.9696 0.0000 0.0000 0.0000 -35652.7645 0.0000 -35652.7645 -35652.7645 0.0000 -6380.1640 -6073.7442 104270.9078 -6380.1640 -6073.7442 LINE MINIMIZER BRACKET: DX 0.000690951 0.0013819 DU -5.134 11.0501 DUDX -12484.1 -2355.35 18470 PRESSURE: 802 -6536.07 239.223 -54.5012 239.223 -5903.05 149.853 -54.5012 149.853 -6259.57 GPRESSURE: 802 -6393.83 241.107 -51.4318 241.167 -5768.64 149.404 -64.8629 143.029 -6089.67 ENERGY: 802 1321.6075 882.9712 325.7532 0.0000 -42859.0723 4664.7379 0.0000 0.0000 0.0000 -35664.0024 0.0000 -35664.0024 -35664.0024 0.0000 -6232.8976 -6084.0477 104270.9078 -6232.8976 -6084.0477 LINE MINIMIZER BRACKET: DX 0.000157214 0.00122469 DU -0.187829 11.238 DUDX -2355.35 -27.8158 18470 PRESSURE: 803 -6548.67 239.624 -54.6341 239.624 -5914.21 150.482 -54.6341 150.482 -6271.9 GPRESSURE: 803 -6393.82 241.698 -50.4576 240.977 -5769.29 151.145 -66.6911 144.456 -6086.92 ENERGY: 803 1323.4185 883.4488 325.7939 0.0000 -42863.0612 4666.5040 0.0000 0.0000 0.0000 -35663.8959 0.0000 -35663.8959 -35663.8959 0.0000 -6244.9256 -6083.3421 104270.9078 -6244.9256 -6083.3421 LINE MINIMIZER BRACKET: DX 0.000157214 0.000122469 DU -0.187829 0.106527 DUDX -2355.35 -27.8158 1791.9 PRESSURE: 804 -6537.3 239.269 -54.5131 239.269 -5904.14 149.92 -54.5131 149.92 -6260.77 GPRESSURE: 804 -6393.83 241.172 -51.3336 241.154 -5768.7 149.583 -65.0445 143.177 -6089.4 ENERGY: 804 1321.7819 883.0168 325.7573 0.0000 -42859.4700 4664.9130 0.0000 0.0000 0.0000 -35664.0011 0.0000 -35664.0011 -35664.0011 0.0000 -6234.0698 -6083.9769 104270.9078 -6234.0698 -6083.9769 LINE MINIMIZER BRACKET: DX 0.000157214 1.22469e-05 DU -0.187829 0.00133903 DUDX -2355.35 -27.8158 153.878 PRESSURE: 805 -6536.19 239.228 -54.5026 239.228 -5903.17 149.86 -54.5026 149.86 -6259.69 GPRESSURE: 805 -6393.83 241.114 -51.4221 241.166 -5768.65 149.423 -64.8813 143.044 -6089.65 ENERGY: 805 1321.6251 882.9758 325.7536 0.0000 -42859.1129 4664.7557 0.0000 0.0000 0.0000 -35664.0027 0.0000 -35664.0027 -35664.0027 0.0000 -6233.0175 -6084.0420 104270.9078 -6233.0175 -6084.0420 LINE MINIMIZER BRACKET: DX 1.24189e-06 1.1005e-05 DU -0.000286045 0.00162508 DUDX -27.8158 -9.40318 153.878 LINE MINIMIZER REDUCING GRADIENT FROM 19529.8 TO 19.5298 PRESSURE: 806 -6466.7 220.668 -48.5708 220.668 -5830.02 124.665 -48.5708 124.665 -6182.98 GPRESSURE: 806 -6378.3 230.918 -52.7592 231.699 -5762.69 129.629 -69.6499 125.27 -6083.98 ENERGY: 806 1314.6254 882.1266 325.9498 0.0000 -42868.3332 4671.6725 0.0000 0.0000 0.0000 -35673.9589 0.0000 -35673.9589 -35673.9589 0.0000 -6159.8998 -6074.9896 104270.9078 -6159.8998 -6074.9896 PRESSURE: 807 -6415.25 202.109 -42.7083 202.109 -5775.26 99.414 -42.7083 99.414 -6124.15 GPRESSURE: 807 -6361.83 220.478 -53.8947 221.972 -5755.78 109.84 -74.2673 107.434 -6077.37 ENERGY: 807 1314.0123 883.0066 326.1676 0.0000 -42877.8562 4679.4481 0.0000 0.0000 0.0000 -35675.2216 0.0000 -35675.2216 -35675.2216 0.0000 -6104.8845 -6064.9940 104270.9078 -6104.8845 -6064.9940 PRESSURE: 808 -6366.74 165.159 -31.3202 165.159 -5720.29 48.7165 -31.3202 48.7165 -6059.7 GPRESSURE: 808 -6326.15 198.96 -55.5979 201.728 -5738.59 70.2586 -83.0504 71.5744 -6060.93 ENERGY: 808 1331.8908 889.9527 326.6686 0.0000 -42897.8465 4697.7131 0.0000 0.0000 0.0000 -35651.6213 0.0000 -35651.6213 -35651.6213 0.0000 -6048.9146 -6041.8865 104270.9078 -6048.9146 -6041.8865 LINE MINIMIZER BRACKET: DX 0.000732864 0.00146573 DU -1.26269 23.6003 DUDX -7668.32 4199.28 28064 PRESSURE: 809 -6431.41 208.682 -44.7698 208.682 -5792.57 108.362 -44.7698 108.362 -6142.95 GPRESSURE: 809 -6367.76 224.201 -53.5059 225.446 -5758.34 116.845 -72.6396 113.754 -6079.81 ENERGY: 809 1313.5004 882.4968 326.0879 0.0000 -42874.4422 4676.5911 0.0000 0.0000 0.0000 -35675.7660 0.0000 -35675.7660 -35675.7660 0.0000 -6122.3094 -6068.6379 104270.9078 -6122.3094 -6068.6379 LINE MINIMIZER BRACKET: DX 0.000473038 0.000259826 DU -1.8071 0.544409 DUDX -7668.32 -10.5184 4199.28 LINE MINIMIZER REDUCING GRADIENT FROM 17669.6 TO 17.6696 PRESSURE: 810 -6365.33 214.056 -52.9453 214.056 -5716.44 121.374 -52.9453 121.374 -6078.6 GPRESSURE: 810 -6346.49 222.581 -55.5351 218.85 -5722.83 118.878 -81.6157 114.941 -6058.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 1308.8063 882.2437 326.1852 0.0000 -42886.4216 4682.7468 0.0000 0.0000 0.0000 -35686.4396 0.0000 -35686.4396 -35686.4396 0.0000 -6053.4539 -6042.4704 104270.9078 -6053.4539 -6042.4704 PRESSURE: 811 -6314.51 219.146 -61.1044 219.146 -5655.24 134.649 -61.1044 134.649 -6029.6 GPRESSURE: 811 -6323.88 220.81 -57.3407 212.02 -5686.09 120.894 -90.3593 116.013 -6035.1 ENERGY: 811 1307.6146 883.2677 326.2955 0.0000 -42898.6363 4689.6694 0.0000 0.0000 0.0000 -35691.7891 0.0000 -35691.7891 -35691.7891 0.0000 -5999.7852 -6015.0227 104270.9078 -5999.7852 -6015.0227 PRESSURE: 812 -6258.51 228.145 -77.6166 228.145 -5577.13 161.914 -77.6166 161.914 -5977.19 GPRESSURE: 812 -6274.3 216.483 -60.3885 197.33 -5608.42 124.998 -107.245 117.902 -5984.77 ENERGY: 812 1315.8110 889.1469 326.5570 0.0000 -42923.7512 4705.9242 0.0000 0.0000 0.0000 -35686.3121 0.0000 -35686.3121 -35686.3121 0.0000 -5937.6115 -5955.8290 104270.9078 -5937.6115 -5955.8290 LINE MINIMIZER BRACKET: DX 0.000754148 0.0015083 DU -5.34948 5.47703 DUDX -10624.4 -3536.53 10861.3 PRESSURE: 813 -6295.1 221.508 -65.1332 221.508 -5630.51 141.285 -65.1332 141.285 -6011.03 GPRESSURE: 813 -6312.26 219.837 -58.1453 208.521 -5667.47 121.888 -94.5858 116.503 -6023.22 ENERGY: 813 1308.3209 884.2433 326.3548 0.0000 -42904.7495 4693.3755 0.0000 0.0000 0.0000 -35692.4550 0.0000 -35692.4550 -35692.4550 0.0000 -5978.8787 -6000.9829 104270.9078 -5978.8787 -6000.9829 LINE MINIMIZER BRACKET: DX 0.00037209 0.00113621 DU -0.665899 6.14293 DUDX -3536.53 -16.5786 10861.3 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 26682.6 TO 26.6826 PRESSURE: 814 -6662.59 110.543 57.8233 110.543 -6188.08 -8.40216 57.8233 -8.40216 -6421.78 GPRESSURE: 814 -6362.74 163.244 50.3815 150.135 -5870.6 52.9044 21.0311 73.054 -6034.37 ENERGY: 814 1524.7997 926.6630 326.2569 0.0000 -42978.5432 4697.5920 0.0000 0.0000 0.0000 -35503.2317 0.0000 -35503.2317 -35503.2317 0.0000 -6424.1467 -6089.2346 104270.9078 -6424.1467 -6089.2346 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 189.223 DUDX -26682.6 -26682.6 118608 PRESSURE: 815 -6337.72 203.221 -39.2406 203.221 -5712.32 111.616 -39.2406 111.616 -6063.37 GPRESSURE: 815 -6310.73 210.655 -38.4503 199.314 -5697.6 107.455 -73.2337 106.46 -6019.65 ENERGY: 815 1310.9915 885.2030 326.2586 0.0000 -42918.2961 4693.4343 0.0000 0.0000 0.0000 -35702.4086 0.0000 -35702.4086 -35702.4086 0.0000 -6037.8053 -6009.3231 104270.9078 -6037.8053 -6009.3231 LINE MINIMIZER BRACKET: DX 0.00074981 0.00334619 DU -9.95363 199.177 DUDX -26682.6 112.342 118608 PRESSURE: 816 -6332.95 205.093 -41.7599 205.093 -5703.73 114.539 -41.7599 114.539 -6057.67 GPRESSURE: 816 -6310.66 211.598 -40.4215 200.266 -5694.44 108.863 -75.3643 107.423 -6019.89 ENERGY: 816 1309.9738 884.9702 326.2667 0.0000 -42916.9420 4693.4144 0.0000 0.0000 0.0000 -35702.3168 0.0000 -35702.3168 -35702.3168 0.0000 -6031.4542 -6008.3298 104270.9078 -6031.4542 -6008.3298 LINE MINIMIZER BRACKET: DX 7.4981e-05 0.00334619 DU -0.0918275 199.177 DUDX -2563.66 112.342 118608 PRESSURE: 817 -6337.24 203.41 -39.4931 203.41 -5711.46 111.907 -39.4931 111.907 -6062.79 GPRESSURE: 817 -6310.72 210.751 -38.6489 199.41 -5697.28 107.594 -73.448 106.555 -6019.67 ENERGY: 817 1310.8822 885.1784 326.2594 0.0000 -42918.1605 4693.4322 0.0000 0.0000 0.0000 -35702.4083 0.0000 -35702.4083 -35702.4083 0.0000 -6037.1647 -6009.2213 104270.9078 -6037.1647 -6009.2213 LINE MINIMIZER BRACKET: DX 7.4981e-06 0.00334619 DU -0.000355126 199.177 DUDX -155.221 112.342 118608 PRESSURE: 818 -6337.55 203.288 -39.3282 203.288 -5712.02 111.719 -39.3282 111.719 -6063.17 GPRESSURE: 818 -6310.72 210.689 -38.519 199.348 -5697.49 107.504 -73.3077 106.494 -6019.65 ENERGY: 818 1310.9528 885.1943 326.2589 0.0000 -42918.2483 4693.4336 0.0000 0.0000 0.0000 -35702.4087 0.0000 -35702.4087 -35702.4087 0.0000 -6037.5796 -6009.2870 104270.9078 -6037.5796 -6009.2870 LINE MINIMIZER BRACKET: DX 4.86088e-06 2.63722e-06 DU -0.000429946 7.482e-05 DUDX -155.221 18.2348 112.342 LINE MINIMIZER REDUCING GRADIENT FROM 13355.7 TO 13.3557 PRESSURE: 819 -6364.14 208.477 -49.134 208.477 -5726.93 128.257 -49.134 128.257 -6087.87 GPRESSURE: 819 -6316.88 213.566 -40.2665 201.168 -5688.11 121.996 -70.8298 114.671 -6026.77 ENERGY: 819 1312.5162 884.8621 326.1338 0.0000 -42925.2405 4692.1301 0.0000 0.0000 0.0000 -35709.5983 0.0000 -35709.5983 -35709.5983 0.0000 -6059.6485 -6010.5858 104270.9078 -6059.6485 -6010.5858 PRESSURE: 820 -6393.17 213.529 -59.2063 213.529 -5744.06 144.574 -59.2063 144.574 -6114.76 GPRESSURE: 820 -6323.36 216.458 -42.1015 202.929 -5678.9 136.537 -68.4253 122.833 -6033.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 1315.8874 885.4598 326.0205 0.0000 -42932.2288 4690.9872 0.0000 0.0000 0.0000 -35713.8738 0.0000 -35713.8738 -35713.8738 0.0000 -6083.9962 -6012.0460 104270.9078 -6083.9962 -6012.0460 PRESSURE: 821 -6458.6 223.224 -80.1359 223.224 -5784.83 176.574 -80.1359 176.574 -6175.08 GPRESSURE: 821 -6337.35 222.285 -46.0217 206.286 -5660.79 165.814 -63.8186 139.146 -6048.14 ENERGY: 821 1328.0518 889.4522 325.8299 0.0000 -42946.1870 4689.1806 0.0000 0.0000 0.0000 -35713.6726 0.0000 -35713.6726 -35713.6726 0.0000 -6139.5043 -6015.4277 104270.9078 -6139.5043 -6015.4277 LINE MINIMIZER BRACKET: DX 0.00064738 0.00129476 DU -4.27559 0.201282 DUDX -8853.85 -4350.56 4660.76 PRESSURE: 822 -6423.53 218.27 -69.1871 218.27 -5762.64 160.133 -69.1871 160.133 -6142.8 GPRESSURE: 822 -6329.94 219.256 -43.9595 204.568 -5670.08 150.643 -66.1758 130.715 -6040.77 ENERGY: 822 1320.8574 886.9209 325.9225 0.0000 -42938.9694 4690.0354 0.0000 0.0000 0.0000 -35715.2333 0.0000 -35715.2333 -35715.2333 0.0000 -6109.6555 -6013.5983 104270.9078 -6109.6555 -6013.5983 LINE MINIMIZER BRACKET: DX 0.000625046 0.000669715 DU -1.35943 1.56071 DUDX -4350.56 -1.15436 4660.76 LINE MINIMIZER REDUCING GRADIENT FROM 21902.5 TO 21.9025 PRESSURE: 823 -6378.13 214.62 -62.8025 214.62 -5741.96 145.575 -62.8025 145.575 -6107.36 GPRESSURE: 823 -6333.75 218.324 -44.7626 206.047 -5686.4 139.647 -59.4763 121.672 -6053.47 ENERGY: 823 1315.3301 886.2493 325.8500 0.0000 -42939.3494 4688.6661 0.0000 0.0000 0.0000 -35723.2539 0.0000 -35723.2539 -35723.2539 0.0000 -6075.8150 -6024.5384 104270.9078 -6075.8150 -6024.5384 PRESSURE: 824 -6334.81 210.937 -56.6059 210.937 -5723.46 130.596 -56.6059 130.596 -6074.32 GPRESSURE: 824 -6337.13 217.398 -45.5967 207.538 -5702.43 128.556 -52.7689 112.49 -6066.02 ENERGY: 824 1311.1987 886.1446 325.7855 0.0000 -42939.7324 4687.5080 0.0000 0.0000 0.0000 -35729.0956 0.0000 -35729.0956 -35729.0956 0.0000 -6044.2010 -6035.1933 104270.9078 -6044.2010 -6035.1933 PRESSURE: 825 -6254.32 203.528 -44.7794 203.528 -5693.07 99.3523 -44.7794 99.3523 -6015.53 GPRESSURE: 825 -6342.55 215.603 -47.3519 210.605 -5733.68 106.063 -39.3319 93.684 -6090.69 ENERGY: 825 1307.1237 887.6355 325.6807 0.0000 -42940.5035 4685.8235 0.0000 0.0000 0.0000 -35734.2401 0.0000 -35734.2401 -35734.2401 0.0000 -5987.6417 -6055.6410 104270.9078 -5987.6417 -6055.6410 PRESSURE: 826 -6118.11 188.492 -23.3133 188.492 -5658.71 32.0065 -23.3133 32.0065 -5927.21 GPRESSURE: 826 -6348.26 212.142 -51.1059 216.967 -5792.94 60.0787 -12.2557 54.5527 -6138.54 ENERGY: 826 1315.7376 897.4149 325.5681 0.0000 -42942.0866 4684.9695 0.0000 0.0000 0.0000 -35718.3965 0.0000 -35718.3965 -35718.3965 0.0000 -5901.3416 -6093.2445 104270.9078 -5901.3416 -6093.2445 LINE MINIMIZER BRACKET: DX 0.000832002 0.001664 DU -5.14454 15.8436 DUDX -11426.3 -953.717 19998.9 PRESSURE: 827 -6239.23 202.043 -42.5088 202.043 -5688.06 92.9048 -42.5088 92.9048 -6004.96 GPRESSURE: 827 -6343.45 215.256 -47.7195 211.233 -5739.82 101.521 -36.6449 89.858 -6095.59 ENERGY: 827 1306.9789 888.2057 325.6636 0.0000 -42940.6631 4685.5873 0.0000 0.0000 0.0000 -35734.2277 0.0000 -35734.2277 -35734.2277 0.0000 -5977.4197 -6059.6156 104270.9078 -5977.4197 -6059.6156 LINE MINIMIZER BRACKET: DX 0.000832002 0.0001664 DU -5.14454 0.012472 DUDX -11426.3 -953.717 1140.75 PRESSURE: 828 -6247.28 202.837 -43.7252 202.837 -5690.7 96.3717 -43.7252 96.3717 -6010.58 GPRESSURE: 828 -6342.97 215.439 -47.5237 210.893 -5736.53 103.959 -38.0886 91.9126 -6092.96 ENERGY: 828 1307.0288 887.8885 325.6726 0.0000 -42940.5768 4685.7098 0.0000 0.0000 0.0000 -35734.2770 0.0000 -35734.2770 -35734.2770 0.0000 -5982.8558 -6057.4859 104270.9078 -5982.8558 -6057.4859 LINE MINIMIZER BRACKET: DX 7.71379e-05 8.92624e-05 DU -0.0369102 0.0493822 DUDX -953.717 17.2047 1140.75 LINE MINIMIZER REDUCING GRADIENT FROM 23304.5 TO 23.3045 PRESSURE: 829 -6268.68 204.993 -50.818 204.993 -5693.07 108.773 -50.818 108.773 -6051.28 GPRESSURE: 829 -6331.88 214.731 -55.4874 205.146 -5706.62 118.198 -44.5391 113 -6078.9 ENERGY: 829 1305.2551 889.8955 325.5019 0.0000 -42953.8389 4685.2926 0.0000 0.0000 0.0000 -35747.8938 0.0000 -35747.8938 -35747.8938 0.0000 -6004.3458 -6039.1299 104270.9078 -6004.3458 -6039.1299 PRESSURE: 830 -6302.25 205.829 -59.2391 205.829 -5705.91 119.807 -59.2391 119.807 -6104.28 GPRESSURE: 830 -6319.8 213.767 -63.3656 198.948 -5675.4 132.105 -50.8672 133.664 -6064.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 1310.5732 894.3707 325.3538 0.0000 -42967.1205 4685.8777 0.0000 0.0000 0.0000 -35750.9452 0.0000 -35750.9452 -35750.9452 0.0000 -6037.4775 -6019.8231 104270.9078 -6037.4775 -6019.8231 PRESSURE: 831 -6405.99 203.498 -80.0668 203.498 -5763.03 137.686 -80.0668 137.686 -6247.16 GPRESSURE: 831 -6292.84 210.974 -78.8517 185.151 -5609.01 158.85 -63.1262 173.629 -6033.37 ENERGY: 831 1342.6483 910.7344 325.1262 0.0000 -42993.7282 4690.0254 0.0000 0.0000 0.0000 -35725.1939 0.0000 -35725.1939 -35725.1939 0.0000 -6138.7306 -5978.4063 104270.9078 -6138.7306 -5978.4063 LINE MINIMIZER BRACKET: DX 0.000810438 0.00162088 DU -3.05135 25.7513 DUDX -10287.5 2771.77 29033.2 PRESSURE: 832 -6294.1 205.763 -57.347 205.763 -5702.3 117.588 -57.347 117.588 -6091.99 GPRESSURE: 832 -6322.42 213.994 -61.7065 200.301 -5682.11 129.19 -49.5408 129.324 -6067.4 ENERGY: 832 1308.8513 893.2156 325.3833 0.0000 -42964.2991 4685.6703 0.0000 0.0000 0.0000 -35751.1785 0.0000 -35751.1785 -35751.1785 0.0000 -6029.4608 -6023.9758 104270.9078 -6029.4608 -6023.9758 LINE MINIMIZER BRACKET: DX 0.000638615 0.000171822 DU -3.28472 0.233377 DUDX -10287.5 -0.69488 2771.77 LINE MINIMIZER REDUCING GRADIENT FROM 19572.1 TO 19.5721 PRESSURE: 833 -6364.42 209.659 -41.3042 209.659 -5755.46 116.707 -41.3042 116.707 -6114.6 GPRESSURE: 833 -6353.32 222.091 -41.1471 200.935 -5706.3 118.766 -30.0621 114.494 -6070.78 ENERGY: 833 1311.8682 891.7098 325.4836 0.0000 -42977.6249 4685.7443 0.0000 0.0000 0.0000 -35762.8190 0.0000 -35762.8190 -35762.8190 0.0000 -6078.1608 -6043.4685 104270.9078 -6078.1608 -6043.4685 PRESSURE: 834 -6443.35 213.53 -25.8753 213.53 -5818.32 114.514 -25.8753 114.514 -6147.99 GPRESSURE: 834 -6382.9 230.042 -20.887 201.45 -5730.13 108.006 -10.7647 99.1822 -6074.55 ENERGY: 834 1320.9287 892.2339 325.6071 0.0000 -42991.0017 4686.5645 0.0000 0.0000 0.0000 -35765.6675 0.0000 -35765.6675 -35765.6675 0.0000 -6136.5555 -6062.5282 104270.9078 -6136.5555 -6062.5282 PRESSURE: 835 -6627.37 221.377 3.05238 221.377 -5972.95 106.17 3.05238 106.17 -6247.35 GPRESSURE: 835 -6438.31 245.609 18.7254 202.241 -5776.7 85.4062 27.2767 67.0485 -6083.47 ENERGY: 835 1357.1246 899.3943 325.9257 0.0000 -43017.9208 4690.4207 0.0000 0.0000 0.0000 -35745.0555 0.0000 -35745.0555 -35745.0555 0.0000 -6282.5562 -6099.4944 104270.9078 -6282.5562 -6099.4944 LINE MINIMIZER BRACKET: DX 0.000819204 0.00163841 DU -2.84851 20.6121 DUDX -8837.47 1878.52 23270.3 PRESSURE: 836 -6428.87 212.851 -28.5347 212.851 -5806.58 115.004 -28.5347 115.004 -6141.34 GPRESSURE: 836 -6377.8 228.657 -24.4169 201.367 -5725.96 109.929 -14.1349 101.913 -6073.85 ENERGY: 836 1318.9033 891.9949 325.5837 0.0000 -42988.6489 4686.3670 0.0000 0.0000 0.0000 -35765.7999 0.0000 -35765.7999 -35765.7999 0.0000 -6125.5980 -6059.2016 104270.9078 -6125.5980 -6059.2016 LINE MINIMIZER BRACKET: DX 0.000675535 0.000143669 DU -2.9809 0.132385 DUDX -8837.47 0.372425 1878.52 LINE MINIMIZER REDUCING GRADIENT FROM 20174.6 TO 20.1746 PRESSURE: 837 -6390.46 218.804 -49.7627 218.804 -5737.24 117.446 -49.7627 117.446 -6117.52 GPRESSURE: 837 -6367.14 237.074 -36.241 204.051 -5710.86 122.726 -31.3614 110.521 -6074.32 ENERGY: 837 1313.2657 887.4412 325.8339 0.0000 -42989.9245 4686.2454 0.0000 0.0000 0.0000 -35777.1383 0.0000 -35777.1383 -35777.1383 0.0000 -6081.7405 -6050.7736 104270.9078 -6081.7405 -6050.7736 PRESSURE: 838 -6360.4 224.661 -72.0128 224.661 -5675.93 118.782 -72.0128 118.782 -6103.12 GPRESSURE: 838 -6355.53 245.93 -48.211 206.925 -5695.13 134.99 -48.757 118.534 -6074.81 ENERGY: 838 1311.8858 884.9515 326.1078 0.0000 -42991.2416 4686.7925 0.0000 0.0000 0.0000 -35781.5040 0.0000 -35781.5040 -35781.5040 0.0000 -6046.4853 -6041.8218 104270.9078 -6046.4853 -6041.8218 PRESSURE: 839 -6325.54 236.044 -119.508 236.044 -5577.6 118.099 -119.508 118.099 -6102.82 GPRESSURE: 839 -6329.54 264.896 -72.541 213.193 -5662.09 157.835 -83.9762 132.688 -6075.98 ENERGY: 839 1321.9216 886.1648 326.7256 0.0000 -42994.0312 4689.8727 0.0000 0.0000 0.0000 -35769.3465 0.0000 -35769.3465 -35769.3465 0.0000 -6001.9856 -6022.5379 104270.9078 -6001.9856 -6022.5379 LINE MINIMIZER BRACKET: DX 0.000734518 0.00146904 DU -4.36572 12.1575 DUDX -10691.6 -1210.96 17762.1 PRESSURE: 840 -6355.4 225.82 -76.5902 225.82 -5664.64 118.914 -76.5902 118.914 -6101.36 GPRESSURE: 840 -6353.1 247.754 -50.6275 207.521 -5691.92 137.375 -52.2614 120.061 -6074.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 1312.1211 884.7013 326.1655 0.0000 -42991.5097 4686.9817 0.0000 0.0000 0.0000 -35781.5402 0.0000 -35781.5402 -35781.5402 0.0000 -6040.4660 -6039.9678 104270.9078 -6040.4660 -6039.9678 LINE MINIMIZER BRACKET: DX 0.000146904 0.00132213 DU -0.0361686 12.1937 DUDX -1210.96 685.308 17762.1 PRESSURE: 841 -6357.2 225.389 -74.9043 225.389 -5668.76 118.875 -74.9043 118.875 -6101.96 GPRESSURE: 841 -6354 247.075 -49.7405 207.295 -5693.1 136.505 -50.974 119.506 -6074.85 ENERGY: 841 1312.0147 884.7837 326.1442 0.0000 -42991.4107 4686.9090 0.0000 0.0000 0.0000 -35781.5591 0.0000 -35781.5591 -35781.5591 0.0000 -6042.6393 -6040.6515 104270.9078 -6042.6393 -6040.6515 LINE MINIMIZER BRACKET: DX 9.28656e-05 5.40379e-05 DU -0.0551103 0.0189418 DUDX -1210.96 -12.2491 685.308 LINE MINIMIZER REDUCING GRADIENT FROM 19287.6 TO 19.2876 PRESSURE: 842 -6348.42 221.638 -49.3031 221.638 -5675.77 114.764 -49.3031 114.764 -6081.28 GPRESSURE: 842 -6359.58 241.403 -49.2516 208.192 -5696.58 129.04 -49.5599 104.35 -6088.21 ENERGY: 842 1307.8165 882.6387 326.3713 0.0000 -42995.9235 4687.8913 0.0000 0.0000 0.0000 -35791.2057 0.0000 -35791.2057 -35791.2057 0.0000 -6035.1582 -6048.1243 104270.9078 -6035.1582 -6048.1243 PRESSURE: 843 -6348 217.758 -24.4328 217.758 -5690.28 109.714 -24.4328 109.714 -6070.92 GPRESSURE: 843 -6364.59 235.677 -48.6935 208.89 -5699.7 121.094 -47.9744 88.8417 -6102.04 ENERGY: 843 1309.3565 882.2048 326.6259 0.0000 -43000.4713 4689.4552 0.0000 0.0000 0.0000 -35792.8289 0.0000 -35792.8289 -35792.8289 0.0000 -6036.3981 -6055.4407 104270.9078 -6036.3981 -6055.4407 PRESSURE: 844 -6372.4 209.525 23.1255 209.525 -5741.67 96.9646 23.1255 96.9646 -6081.23 GPRESSURE: 844 -6373.03 224.001 -47.3204 209.603 -5704.86 103.85 -44.2441 56.8994 -6131.08 ENERGY: 844 1329.7669 886.4414 327.2148 0.0000 -43009.6738 4694.3229 0.0000 0.0000 0.0000 -35771.9278 0.0000 -35771.9278 -35771.9278 0.0000 -6065.1003 -6069.6572 104270.9078 -6065.1003 -6069.6572 LINE MINIMIZER BRACKET: DX 0.000707892 0.00141578 DU -1.62324 20.9011 DUDX -7968.29 3377.98 26162.1 PRESSURE: 845 -6347.25 218.94 -31.7658 218.94 -5685.17 111.312 -31.7658 111.312 -6072.94 GPRESSURE: 845 -6363.16 237.401 -48.8698 208.717 -5698.79 123.508 -48.4683 93.4935 -6097.89 ENERGY: 845 1308.2962 882.1555 326.5472 0.0000 -42999.1137 4688.9288 0.0000 0.0000 0.0000 -35793.1861 0.0000 -35793.1861 -35793.1861 0.0000 -6035.1189 -6053.2800 104270.9078 -6035.1189 -6053.2800 LINE MINIMIZER BRACKET: DX 0.000497062 0.00021083 DU -1.98041 0.357172 DUDX -7968.29 -4.23935 3377.98 LINE MINIMIZER REDUCING GRADIENT FROM 13216.4 TO 13.2164 PRESSURE: 846 -6421.22 219.41 -46.305 219.41 -5738.89 123.044 -46.305 123.044 -6133.64 GPRESSURE: 846 -6380.9 231.509 -48.9532 207.874 -5707.51 128.761 -56.0284 106.23 -6111.33 ENERGY: 846 1313.2953 881.8788 326.6526 0.0000 -43012.5109 4689.6522 0.0000 0.0000 0.0000 -35801.0319 0.0000 -35801.0319 -35801.0319 0.0000 -6097.9154 -6066.5828 104270.9078 -6097.9154 -6066.5828 PRESSURE: 847 -6500.51 220.101 -61.5644 220.101 -5798.13 134.163 -61.5644 134.163 -6200.64 GPRESSURE: 847 -6398.17 225.695 -49.2468 207.082 -5716.24 133.593 -63.7154 118.629 -6124.8 ENERGY: 847 1321.7826 882.8053 326.7728 0.0000 -43025.9254 4690.7556 0.0000 0.0000 0.0000 -35803.8091 0.0000 -35803.8091 -35803.8091 0.0000 -6166.4254 -6079.7364 104270.9078 -6166.4254 -6079.7364 PRESSURE: 848 -6675.16 222.267 -94.3508 222.267 -5933.09 154.624 -94.3508 154.624 -6353.54 GPRESSURE: 848 -6431.39 214.44 -50.5478 205.752 -5733.64 142.039 -79.5424 142.448 -6151.76 ENERGY: 848 1349.2246 888.2649 327.0566 0.0000 -43052.8042 4694.0952 0.0000 0.0000 0.0000 -35794.1629 0.0000 -35794.1629 -35794.1629 0.0000 -6320.5940 -6105.5977 104270.9078 -6320.5940 -6105.5977 LINE MINIMIZER BRACKET: DX 0.00078543 0.00157086 DU -2.77715 9.64618 DUDX -6763.18 -313.376 12580 PRESSURE: 849 -6516.98 220.274 -64.7143 220.274 -5810.63 136.309 -64.7143 136.309 -6214.77 GPRESSURE: 849 -6401.55 224.55 -49.342 206.936 -5717.97 134.504 -65.2798 121.062 -6127.47 ENERGY: 849 1323.8987 883.1349 326.7986 0.0000 -43028.6062 4691.0217 0.0000 0.0000 0.0000 -35803.7523 0.0000 -35803.7523 -35803.7523 0.0000 -6180.7939 -6082.3298 104270.9078 -6180.7939 -6082.3298 LINE MINIMIZER BRACKET: DX 0.00078543 0.000157086 DU -2.77715 0.056785 DUDX -6763.18 -313.376 976.261 PRESSURE: 850 -6504.31 220.142 -62.2934 220.142 -5801.01 134.665 -62.2934 134.665 -6203.9 GPRESSURE: 850 -6398.95 225.43 -49.2686 207.049 -5716.64 133.808 -64.0782 119.197 -6125.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 1322.2615 882.8775 326.7788 0.0000 -43026.5475 4690.8160 0.0000 0.0000 0.0000 -35803.8137 0.0000 -35803.8137 -35803.8137 0.0000 -6169.7399 -6080.3379 104270.9078 -6169.7399 -6080.3379 LINE MINIMIZER BRACKET: DX 3.64717e-05 0.000120614 DU -0.00460743 0.0613924 DUDX -313.376 -13.943 976.261 PRESSURE: 851 -6505.58 220.159 -62.5335 220.159 -5801.97 134.83 -62.5335 134.83 -6204.98 GPRESSURE: 851 -6399.22 225.347 -49.2742 207.043 -5716.77 133.877 -64.1971 119.384 -6125.63 ENERGY: 851 1322.4215 882.9020 326.7807 0.0000 -43026.7537 4690.8362 0.0000 0.0000 0.0000 -35803.8133 0.0000 -35803.8133 -35803.8133 0.0000 -6170.8408 -6080.5387 104270.9078 -6170.8408 -6080.5387 LINE MINIMIZER BRACKET: DX 3.64717e-05 1.20614e-05 DU -0.00460743 0.000421047 DUDX -313.376 -13.943 85.0809 PRESSURE: 852 -6504.49 220.145 -62.3275 220.145 -5801.15 134.689 -62.3275 134.689 -6204.05 GPRESSURE: 852 -6398.99 225.419 -49.2693 207.049 -5716.66 133.818 -64.0949 119.224 -6125.45 ENERGY: 852 1322.2843 882.8810 326.7791 0.0000 -43026.5767 4690.8189 0.0000 0.0000 0.0000 -35803.8135 0.0000 -35803.8135 -35803.8135 0.0000 -6169.8958 -6080.3653 104270.9078 -6169.8958 -6080.3653 LINE MINIMIZER BRACKET: DX 3.64717e-05 1.72126e-06 DU -0.00460743 0.000199608 DUDX -313.376 -13.943 0.188379 LINE MINIMIZER REDUCING GRADIENT FROM 15932.9 TO 15.9329 PRESSURE: 853 -6479.84 215.495 -59.1678 215.495 -5795 132.86 -59.1678 132.86 -6189.05 GPRESSURE: 853 -6400.94 220.289 -42.3241 207.745 -5727.54 130.72 -63.1545 128.642 -6129.31 ENERGY: 853 1319.3273 882.3560 326.8318 0.0000 -43032.0651 4691.4321 0.0000 0.0000 0.0000 -35812.1178 0.0000 -35812.1178 -35812.1178 0.0000 -6154.6291 -6085.9268 104270.9078 -6154.6291 -6085.9268 PRESSURE: 854 -6460.61 210.886 -56.437 210.886 -5794.24 130.412 -56.437 130.412 -6180.71 GPRESSURE: 854 -6402.42 215.206 -35.4576 208.46 -5737.91 127.385 -62.3243 137.856 -6132.91 ENERGY: 854 1319.0508 882.8349 326.8985 0.0000 -43037.5807 4692.4307 0.0000 0.0000 0.0000 -35816.3658 0.0000 -35816.3658 -35816.3658 0.0000 -6145.1869 -6091.0809 104270.9078 -6145.1869 -6091.0809 PRESSURE: 855 -6438.24 201.816 -52.3062 201.816 -5808.98 123.708 -52.3062 123.708 -6183.95 GPRESSURE: 855 -6403.82 205.237 -21.9746 210.003 -5757.25 120.026 -61.0278 155.696 -6139.26 ENERGY: 855 1326.5406 886.8015 327.0731 0.0000 -43048.6807 4695.5794 0.0000 0.0000 0.0000 -35812.6861 0.0000 -35812.6861 -35812.6861 0.0000 -6143.7231 -6100.1113 104270.9078 -6143.7231 -6100.1113 LINE MINIMIZER BRACKET: DX 0.000649031 0.00129806 DU -4.24793 3.67964 DUDX -9673.12 -3417.9 9087.95 PRESSURE: 856 -6452.36 208.389 -55.1381 208.389 -5796.13 128.806 -55.1381 128.806 -6178.95 GPRESSURE: 856 -6403 212.455 -31.7478 208.866 -5743.4 125.453 -61.9295 142.798 -6134.75 ENERGY: 856 1320.0327 883.5208 326.9408 0.0000 -43040.6057 4693.1391 0.0000 0.0000 0.0000 -35816.9723 0.0000 -35816.9723 -35816.9723 0.0000 -6142.4810 -6093.7187 104270.9078 -6142.4810 -6093