Charm++: standalone mode (not using charmrun) Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 Charm++> scheduler running in netpoll mode. CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (8-way SMP). Charm++> cpu topology info is gathered in 0.000 seconds. Info: NAMD 2.9 for MacOSX-x86_64-multicore Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60400 for multicore-darwin-x86_64 Info: Built Mon Apr 30 14:00:10 CDT 2012 by jim on bogota.ks.uiuc.edu Info: 1 NAMD 2.9 MacOSX-x86_64-multicore 1 Labtop.local tom Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00227404 s Info: 2423.62 MB of memory in use based on ps Info: Configuration file is ppmini.conf Info: Working in the current directory /Users/tom/Documents/noorwegen/results/scramblase/TM19_popc128_D301L TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: langevinTemp (Langevin) Warning: langevinDamping (Langevin) Warning: LangevinPistonTarget (LangevinPiston) Warning: LangevinPistonPeriod (LangevinPiston) Warning: LangevinPistonDecay (LangevinPiston) Warning: LangevinPistonTemp (LangevinPiston) Warning: StrainRate (LangevinPiston) Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 4000 Info: STEPS PER CYCLE 4 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 79.217 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 800 steps Info: FIRST LDB TIMESTEP 20 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 0 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME mini.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME mini.xst Info: XST FREQUENCY 50 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME mini Info: RESTART FILENAME mini Info: RESTART FREQUENCY 250 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 16.8 Info: ENERGY OUTPUT STEPS 50 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 50 Info: PRESSURE OUTPUT STEPS 50 Info: CONJUGATE GRADIENT MINIMIZATION ACTIVE Info: LINE MINIMIZATION GOAL = 0.001 Info: BABY STEP SIZE = 0.01 Info: TINY STEP SIZE = 1e-06 Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_MacOSX-x86_64-multicore.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_MacOSX-x86_64-multicore.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1394806482 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB system.pdb Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 0.962575 Info: TIME FOR READING PDB FILE: 0.0407681 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32306 ATOMS Info: 27065 BONDS Info: 37470 ANGLES Info: 45007 DIHEDRALS Info: 289 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25698 RIGID BONDS Info: 71217 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188804 amu Info: TOTAL CHARGE = 6.7465e-06 e Info: MASS DENSITY = 0.951266 g/cm^3 Info: ATOM DENSITY = 0.0980201 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.03669 s, 2443.55 MB of memory in use Info: Startup phase 0 took 0.00319409 s, 2443.55 MB of memory in use Info: Startup phase 1 took 0.028245 s, 2448.54 MB of memory in use Info: Startup phase 2 took 0.00331092 s, 2448.54 MB of memory in use Info: Startup phase 3 took 0.00283194 s, 2448.54 MB of memory in use Info: PATCH GRID IS 3 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (21) HAS 981 ATOMS Info: Startup phase 4 took 0.0123432 s, 2451.96 MB of memory in use Info: PME using 1 and 1 processors for FFT and reciprocal sum. Info: PME USING 1 GRID NODES AND 1 TRANS NODES Info: PME GRID LOCATIONS: 0 Info: PME TRANS LOCATIONS: 0 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 5 took 0.00468183 s, 2453.4 MB of memory in use Info: Startup phase 6 took 0.00307512 s, 2453.4 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.00290799 s, 2453.4 MB of memory in use Info: CREATING 690 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 2.64698e-23 AT 11.9138 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 1.40436e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 2.11758e-22 AT 11.9138 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 5.38658e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.86076e-32 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 8.63546e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 3.08142e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 3.54419e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 5.73011e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 1.61559e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 8.15812e-16 AT 11.9138 Info: Startup phase 8 took 0.00579405 s, 2454.76 MB of memory in use Info: Startup phase 9 took 0.00305295 s, 2454.76 MB of memory in use Info: Startup phase 10 took 0.00351191 s, 2459.39 MB of memory in use Info: Finished startup at 1.10964 s, 2459.39 MB of memory in use TCL: Original numsteps 4000 will be ignored. TCL: Minimizing for 4000 steps PRESSURE: 0 1.66274e+10 -1.24859e+10 -8.26943e+09 -1.24859e+10 5.48185e+10 -2.67764e+10 -8.26943e+09 -2.67764e+10 3.08032e+10 GPRESSURE: 0 1.66274e+10 -1.24859e+10 -8.26943e+09 -1.24859e+10 5.48185e+10 -2.67764e+10 -8.26943e+09 -2.67764e+10 3.08032e+10 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 20.9990 9459.3205 6824.1621 69.9839 -63950.3554 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 329585.6008 9999999999.9999 9999999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 281 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 6.08325e+08 -2.03151e+08 -2.01359e+08 -2.03151e+08 6.53298e+08 -2.6333e+08 -2.01359e+08 -2.6333e+08 4.43562e+08 GPRESSURE: 1 6.08323e+08 -2.0315e+08 -2.01359e+08 -2.03151e+08 6.53297e+08 -2.63332e+08 -2.0136e+08 -2.63329e+08 4.43556e+08 ENERGY: 1 320.8824 9590.0290 6828.9403 73.9482 -63934.9610 673834193.2248 0.0000 0.0000 0.0000 673787072.0636 0.0000 673787072.0636 673787072.0636 0.0000 568394642.2255 568392160.6704 329585.6008 568394642.2255 568392160.6704 MINIMIZER SLOWLY MOVING 212 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 5.12782e+07 4.89102e+06 2.04293e+06 4.89102e+06 4.52029e+07 -6.12731e+06 2.04293e+06 -6.12731e+06 2.61551e+07 GPRESSURE: 2 5.12755e+07 4.89064e+06 2.04276e+06 4.8904e+06 4.52041e+07 -6.12977e+06 2.04088e+06 -6.12704e+06 2.61497e+07 ENERGY: 2 1012.6214 9887.1846 6838.6101 78.2666 -63920.0831 48442114.7330 0.0000 0.0000 0.0000 48396011.3325 0.0000 48396011.3325 48396011.3325 0.0000 40878715.0763 40876464.5451 329585.6008 40878715.0763 40876464.5451 MINIMIZER SLOWLY MOVING 154 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.80588e+07 2.06747e+07 1.09193e+06 2.06747e+07 2.16073e+07 -261662 1.09193e+06 -261662 2.58973e+06 GPRESSURE: 3 2.80555e+07 2.06733e+07 1.0919e+06 2.06732e+07 2.16092e+07 -264285 1.09024e+06 -261843 2.5852e+06 ENERGY: 3 1832.2809 10246.9389 6847.5087 80.5957 -63913.6445 20631549.4355 0.0000 0.0000 0.0000 20586643.1152 0.0000 20586643.1152 20586643.1152 0.0000 17418615.9406 17416631.0372 329585.6008 17418615.9406 17416631.0372 LDB: ============= START OF LOAD BALANCING ============== 2.8747 LDB: ============== END OF LOAD BALANCING =============== 2.87474 LDB: =============== DONE WITH MIGRATION ================ 2.87491 MINIMIZER SLOWLY MOVING 119 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 1.04582e+07 4.58766e+06 -2.11605e+06 4.58766e+06 2.71497e+06 -1.09083e+06 -2.11605e+06 -1.09083e+06 952987 GPRESSURE: 4 1.04548e+07 4.58484e+06 -2.11639e+06 4.58454e+06 2.71676e+06 -1.09252e+06 -2.11783e+06 -1.09063e+06 948717 ENERGY: 4 2705.2296 10612.4366 6855.7497 83.9201 -63912.3582 5564909.4039 0.0000 0.0000 0.0000 5521254.3816 0.0000 5521254.3816 5521254.3816 0.0000 4708724.6976 4706769.0318 329585.6008 4708724.6976 4706769.0318 MINIMIZER SLOWLY MOVING 88 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 1.4228e+06 230987 -509631 230987 212270 -88279.4 -509631 -88279.4 326780 GPRESSURE: 5 1.4189e+06 227453 -509906 228940 214035 -89557.7 -511838 -88121.1 322899 ENERGY: 5 3404.3447 10946.4800 6860.6379 85.5067 -63913.3760 758564.8781 0.0000 0.0000 0.0000 715948.4713 0.0000 715948.4713 715948.4713 0.0000 653950.9316 651943.8771 329585.6008 653950.9316 651943.8771 MINIMIZER SLOWLY MOVING 64 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 221198 -10907.1 -96030.9 -10907.1 75257.4 8939.37 -96030.9 8939.37 116693 GPRESSURE: 6 217539 -14030.7 -96501.4 -12621.7 76606.8 8061.27 -97966 9379.84 113202 ENERGY: 6 4015.0825 11261.1667 6865.9182 88.2592 -63914.7931 146959.4924 0.0000 0.0000 0.0000 105275.1259 0.0000 105275.1259 105275.1259 0.0000 137716.3242 135782.6013 329585.6008 137716.3242 135782.6013 MINIMIZER SLOWLY MOVING 42 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 71326.1 -8296.89 -21965.7 -8296.89 52947.7 7154.11 -21965.7 7154.11 62239.6 GPRESSURE: 7 67387.7 -10304.8 -22076.7 -10355.8 53195.8 6220.38 -22863.5 7402.87 58756.3 ENERGY: 7 4491.7130 11505.7000 6873.8140 94.2199 -63916.0231 57618.0378 0.0000 0.0000 0.0000 16667.4615 0.0000 16667.4615 16667.4615 0.0000 62171.1418 59779.9266 329585.6008 62171.1418 59779.9266 MINIMIZER SLOWLY MOVING 22 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 45428.1 -3875.94 -5725.27 -3875.94 46786.5 3282.38 -5725.27 3282.38 45732.6 GPRESSURE: 8 41918.5 -6575.44 -6265.81 -5509.55 46643.1 2255.43 -6176.6 3207.4 42038.6 ENERGY: 8 4784.7005 11620.4207 6875.8827 97.0499 -63916.6146 38528.7991 0.0000 0.0000 0.0000 -2009.7616 0.0000 -2009.7616 -2009.7616 0.0000 45982.4163 43533.4143 329585.6008 45982.4163 43533.4143 MINIMIZER SLOWLY MOVING 14 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 40024.8 -2040.31 -1387.81 -2040.31 44286.6 1905.4 -1387.81 1905.4 40021.6 GPRESSURE: 9 36546.1 -4198.21 -1449.03 -3541.87 44044.5 949.901 -2023.98 1679.67 35955 ENERGY: 9 4989.3318 11710.3342 6876.9978 99.7055 -63917.0952 33221.1429 0.0000 0.0000 0.0000 -7019.5829 0.0000 -7019.5829 -7019.5829 0.0000 41444.3227 38848.5584 329585.6008 41444.3227 38848.5584 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 39082.3 -1547.95 -611.787 -1547.95 43737.9 1713.06 -611.787 1713.06 38970.2 GPRESSURE: 10 35231.5 -3648.78 -471.061 -2623.6 43423.2 587.064 -1183.06 1548.16 34850.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 5038.5759 11718.9252 6877.7055 102.5312 -63917.6805 32228.3772 0.0000 0.0000 0.0000 -7951.5656 0.0000 -7951.5656 -7951.5656 0.0000 40596.8180 37834.9437 329585.6008 40596.8180 37834.9437 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.20777e+08 TO 420777 PRESSURE: 11 38748.5 -1542.72 -609.291 -1542.72 43333.5 1706.83 -609.291 1706.83 38604.2 GPRESSURE: 11 34786 -3605.75 -486.227 -2605.09 42829.5 606.775 -1187.58 1563 34378.6 ENERGY: 11 5045.6237 11717.8491 6877.7398 102.5551 -63925.2405 31812.1321 0.0000 0.0000 0.0000 -8369.3408 0.0000 -8369.3408 -8369.3408 0.0000 40228.7590 37331.3635 329585.6008 40228.7590 37331.3635 PRESSURE: 12 38420.3 -1537.49 -606.641 -1537.49 42936.7 1700.94 -606.641 1700.94 38245.2 GPRESSURE: 12 34349.1 -3563.62 -500.307 -2587.07 42248.9 626.124 -1191.26 1577.32 33917.5 ENERGY: 12 5052.7535 11716.8138 6877.7759 102.5797 -63932.8055 31403.8146 0.0000 0.0000 0.0000 -8779.0681 0.0000 -8779.0681 -8779.0681 0.0000 39867.4134 36838.5192 329585.6008 39867.4134 36838.5192 PRESSURE: 13 37780.2 -1527.07 -600.955 -1527.07 42165.2 1689.91 -600.955 1689.91 37546.9 GPRESSURE: 13 33500.6 -3481.93 -525.466 -2552.43 41125.3 663.494 -1196.36 1604.25 33025.2 ENERGY: 13 5067.2585 11714.8657 6877.8536 102.6310 -63947.9342 30610.1593 0.0000 0.0000 0.0000 -9575.1661 0.0000 -9575.1661 -9575.1661 0.0000 39164.1076 35883.7205 329585.6008 39164.1076 35883.7205 PRESSURE: 14 36561.3 -1506.31 -588.142 -1506.31 40704.9 1670.78 -588.142 1670.78 36225.6 GPRESSURE: 14 31898 -3328.12 -564.933 -2488.16 39019.1 733.563 -1198.42 1652.06 31352.2 ENERGY: 14 5097.2467 11711.4602 6878.0313 102.7422 -63978.2336 29109.5098 0.0000 0.0000 0.0000 -11079.2434 0.0000 -11079.2434 -11079.2434 0.0000 37830.5938 34089.7759 329585.6008 37830.5938 34089.7759 PRESSURE: 15 34343.7 -1465.2 -558.335 -1465.2 38079.5 1641.08 -558.335 1641.08 33850.8 GPRESSURE: 15 29027.6 -3054.13 -609.286 -2375.9 35300.8 855.962 -1177.78 1726.12 28399.3 ENERGY: 15 5161.1080 11706.6159 6878.4767 102.9987 -64038.8322 26417.4307 0.0000 0.0000 0.0000 -13772.2022 0.0000 -13772.2022 -13772.2022 0.0000 35424.6495 30909.2226 329585.6008 35424.6495 30909.2226 PRESSURE: 16 30627 -1385.61 -490.849 -1385.61 33772.9 1600.04 -490.849 1600.04 29962.3 GPRESSURE: 16 24355.4 -2612.24 -609.471 -2195.72 29406 1039.51 -1080.34 1806.57 23726.4 ENERGY: 16 5304.1467 11704.8289 6879.7394 103.6487 -64160.1367 22030.5331 0.0000 0.0000 0.0000 -18137.2398 0.0000 -18137.2398 -18137.2398 0.0000 31454.0858 25829.2493 329585.6008 31454.0858 25829.2493 PRESSURE: 17 25189.1 -1242.52 -362.583 -1242.52 27690.2 1531.11 -362.583 1531.11 24506 GPRESSURE: 17 17879 -2009.53 -469.339 -1928.37 21578.7 1229.08 -837.07 1801.59 17570.5 ENERGY: 17 5649.6859 11733.1306 6883.8611 105.4993 -64403.1288 15965.5591 0.0000 0.0000 0.0000 -24065.3928 0.0000 -24065.3928 -24065.3928 0.0000 25795.0796 19009.4170 329585.6008 25795.0796 19009.4170 PRESSURE: 18 18651.9 -1032.06 -209.686 -1032.06 20687.9 1352.37 -209.686 1352.37 18347.5 GPRESSURE: 18 10879.4 -1379.63 -168.207 -1559.32 13569.2 1262.75 -526.47 1553.55 11430.8 ENERGY: 18 6563.9062 11919.2765 6899.8273 111.4049 -64891.1021 9504.6171 0.0000 0.0000 0.0000 -29892.0699 0.0000 -29892.0699 -29892.0699 0.0000 19229.0898 11959.7725 329585.6008 19229.0898 11959.7725 PRESSURE: 19 12353.4 -858.939 -178.717 -858.939 14063.6 990.394 -178.717 990.394 12766 GPRESSURE: 19 5682.81 -970.059 137.757 -1222.89 7940.43 1116.41 -462.985 1050.48 7405.75 ENERGY: 19 9158.7473 12822.3730 6950.2511 131.7561 -65875.3270 5064.0032 0.0000 0.0000 0.0000 -31748.1963 0.0000 -31748.1963 -31748.1963 0.0000 13061.0036 7009.6629 329585.6008 13061.0036 7009.6629 LDB: ============= START OF LOAD BALANCING ============== 9.64723 LDB: ============== END OF LOAD BALANCING =============== 9.64725 LDB: =============== DONE WITH MIGRATION ================ 9.64743 PRESSURE: 20 10208 -735.832 -1084.17 -735.832 10953.9 681.966 -1084.17 681.966 13379.4 GPRESSURE: 20 6017.61 366.136 2066.39 -2926.25 12259.8 1359.76 -3364.41 -690.792 12696.7 Info: Initial time: 1 CPUs 0.42396 s/step 4.90694 days/ns 2537.3 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 15593.7006 16793.6673 7077.9332 202.4303 -67873.0290 9982.4985 0.0000 0.0000 0.0000 -18222.7991 0.0000 -18222.7991 -18222.7991 0.0000 11513.7578 10324.7011 329585.6008 11513.7578 10324.7011 LINE MINIMIZER BRACKET: DX 0.000128 0.000256 DU -1856.13 13525.4 DUDX -5.2881e+07 1.20184e+07 1.21523e+08 PRESSURE: 21 13372.4 -875.619 -166.978 -875.619 15152.1 1063.94 -166.978 1063.94 13658.1 GPRESSURE: 21 6355.64 -1015.27 86.6251 -1256.99 8640.28 1140.28 -440.906 1150.9 7873.45 ENERGY: 21 8493.0176 12554.9450 6947.1711 126.1892 -65651.3989 5568.6965 0.0000 0.0000 0.0000 -31961.3796 0.0000 -31961.3796 -31961.3796 0.0000 14060.8817 7623.1250 329585.6008 14060.8817 7623.1250 LINE MINIMIZER BRACKET: DX 9.89956e-05 2.90044e-05 DU -2069.31 213.183 DUDX -5.2881e+07 2.52545e+06 1.20184e+07 PRESSURE: 22 13761.3 -882.896 -164.672 -882.896 15562.6 1089.91 -164.672 1089.91 13997.9 GPRESSURE: 22 6634.55 -1033.49 67.6775 -1273.83 8934.72 1149.64 -437.404 1186.39 8074.79 ENERGY: 22 8275.2524 12472.1996 6943.6384 124.4134 -65575.0831 5790.6715 0.0000 0.0000 0.0000 -31968.9078 0.0000 -31968.9078 -31968.9078 0.0000 14440.5882 7881.3529 329585.6008 14440.5882 7881.3529 LINE MINIMIZER BRACKET: DX 8.90961e-05 9.89956e-06 DU -2076.84 7.52826 DUDX -5.2881e+07 -1.04881e+06 2.52545e+06 PRESSURE: 23 13646.2 -880.633 -165.23 -880.633 15441.3 1082.33 -165.23 1082.33 13897.4 GPRESSURE: 23 6550.89 -1027.93 73.2381 -1268.63 8846.2 1146.83 -438.204 1176.03 8014 ENERGY: 23 8337.8518 12495.7427 6944.8096 124.9215 -65597.1943 5723.4854 0.0000 0.0000 0.0000 -31970.3832 0.0000 -31970.3832 -31970.3832 0.0000 14328.3153 7803.6963 329585.6008 14328.3153 7803.6963 LDB: ============= START OF LOAD BALANCING ============== 11.394 LDB: ============== END OF LOAD BALANCING =============== 11.394 LDB: =============== DONE WITH MIGRATION ================ 11.3941 LINE MINIMIZER BRACKET: DX 2.86931e-06 7.03025e-06 DU -1.4754 9.00366 DUDX -1.04881e+06 15232.1 2.52545e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.96151e+07 TO 39615.1 PRESSURE: 24 13584.3 -884.604 -164.856 -884.604 15348.1 1075.54 -164.856 1075.54 13822.7 GPRESSURE: 24 6531.98 -1030.3 71.3394 -1263.31 8776.22 1130.33 -424.891 1157.99 7979.45 ENERGY: 24 8281.7530 12465.0805 6943.8314 124.4265 -65617.6008 5679.2079 0.0000 0.0000 0.0000 -32123.3013 0.0000 -32123.3013 -32123.3013 0.0000 14251.6817 7762.5478 329585.6008 14251.6817 7762.5478 PRESSURE: 25 13523.1 -887.834 -164.507 -887.834 15257.1 1069.35 -164.507 1069.35 13749.2 GPRESSURE: 25 6513.73 -1031.7 69.6923 -1257.65 8709.73 1115.17 -412.237 1141.43 7946.38 ENERGY: 25 8226.0676 12434.5903 6942.6777 123.9341 -65638.0147 5636.7156 0.0000 0.0000 0.0000 -32274.0294 0.0000 -32274.0294 -32274.0294 0.0000 14176.4470 7723.2785 329585.6008 14176.4470 7723.2785 PRESSURE: 26 13402.8 -892.436 -163.861 -892.436 15081.1 1058.66 -163.861 1058.66 13605.8 GPRESSURE: 26 6479.07 -1032.11 67.1283 -1245.53 8586.35 1088.56 -388.714 1112.32 7884.4 ENERGY: 26 8115.9404 12374.1324 6939.9357 122.9575 -65678.8523 5556.7139 0.0000 0.0000 0.0000 -32569.1724 0.0000 -32569.1724 -32569.1724 0.0000 14029.8792 7649.9410 329585.6008 14029.8792 7649.9410 PRESSURE: 27 13168.8 -895.344 -162.776 -895.344 14750.7 1043.14 -162.776 1043.14 13331.8 GPRESSURE: 27 6415.93 -1025.02 64.5494 -1218.22 8372.69 1048.05 -347.737 1067.75 7775.38 ENERGY: 27 7900.6862 12255.3612 6933.4136 121.0371 -65760.5769 5414.3985 0.0000 0.0000 0.0000 -33135.6803 0.0000 -33135.6803 -33135.6803 0.0000 13750.4436 7521.3367 329585.6008 13750.4436 7521.3367 PRESSURE: 28 12722.2 -882.041 -160.868 -882.041 14157 1029.51 -160.868 1029.51 12825.6 GPRESSURE: 28 6310.2 -987.922 66.7287 -1153.1 8046.06 1004.49 -284.04 1018.53 7606.01 ENERGY: 28 7490.3742 12026.7872 6920.1526 117.3330 -65924.0794 5186.8457 0.0000 0.0000 0.0000 -34182.5869 0.0000 -34182.5869 -34182.5869 0.0000 13234.9264 7320.7549 329585.6008 13234.9264 7320.7549 PRESSURE: 29 11891.8 -806.125 -154.941 -806.125 13142.2 1042.17 -154.941 1042.17 11928.7 GPRESSURE: 29 6165.12 -857.253 88.8807 -995.357 7645.46 1005.48 -203.061 1012.69 7406.43 ENERGY: 29 6752.0345 11607.2599 6900.0974 110.5125 -66251.7738 4894.2659 0.0000 0.0000 0.0000 -35987.6036 0.0000 -35987.6036 -35987.6036 0.0000 12320.9127 7072.3386 329585.6008 12320.9127 7072.3386 PRESSURE: 30 10416.2 -539 -113.872 -539 11519.3 1164.01 -113.872 1164.01 10444 GPRESSURE: 30 6074.55 -452.658 220.25 -620.769 7435.11 1228.54 -122.972 1213.51 7412.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 5615.3092 10920.7875 6874.5173 99.5891 -66908.9912 4761.2596 0.0000 0.0000 0.0000 -38637.5286 0.0000 -38637.5286 -38637.5286 0.0000 10793.1944 6974.1198 329585.6008 10793.1944 6974.1198 PRESSURE: 31 8683.96 1073.36 405.645 1073.36 10572.3 2230.26 405.645 2230.26 9223.82 GPRESSURE: 31 6771.63 2104.99 2453.3 460.454 10547.6 4528.15 -226.816 3218.28 10404.6 ENERGY: 31 4772.9918 10129.7019 6843.7860 92.9832 -68231.6603 6970.0586 0.0000 0.0000 0.0000 -39422.1387 0.0000 -39422.1387 -39422.1387 0.0000 9493.3603 9241.2997 329585.6008 9493.3603 9241.2997 PRESSURE: 32 59542.5 -34292.1 -82748 -34292.1 663525 354876 -82748 354876 300384 GPRESSURE: 32 95851 -20050.9 -59524.4 -39363.7 702724 434203 -128567 347321 312424 ENERGY: 32 9262.3802 10535.1839 6849.0900 433.0308 -70906.8650 409161.8858 0.0000 0.0000 0.0000 365334.7057 0.0000 365334.7057 365334.7057 0.0000 341150.4956 370333.2450 329585.6008 341150.4956 370333.2450 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -784.61 404757 DUDX -1.58917e+07 1.6066e+07 4.36053e+08 PRESSURE: 33 9070.52 47.2051 59.0246 47.2051 10331.7 1533.11 59.0246 1533.11 9296.36 GPRESSURE: 33 6293.45 449.959 822.272 -63.7863 8233.85 2140.04 -89.9465 1903.49 8298.78 ENERGY: 33 4887.9311 10371.2700 6854.3329 92.6496 -67674.9707 5417.7754 0.0000 0.0000 0.0000 -40051.0117 0.0000 -40051.0117 -40051.0117 0.0000 9566.2065 7608.6932 329585.6008 9566.2065 7608.6932 LINE MINIMIZER BRACKET: DX 0.000148506 0.000107494 DU -1413.48 628.873 DUDX -1.58917e+07 -2.14605e+06 1.6066e+07 PRESSURE: 34 8976.22 137.981 89.1267 137.981 10282.2 1593.77 89.1267 1593.77 9236.05 GPRESSURE: 34 6338.98 593.407 944.665 1.08932 8413.3 2317.63 -94.0694 2018.78 8473.75 ENERGY: 34 4852.1369 10331.4449 6852.7162 92.3869 -67749.5701 5551.6158 0.0000 0.0000 0.0000 -40069.2694 0.0000 -40069.2694 -40069.2694 0.0000 9498.1558 7742.0092 329585.6008 9498.1558 7742.0092 LINE MINIMIZER BRACKET: DX 1.44244e-05 9.30692e-05 DU -18.2576 647.131 DUDX -2.14605e+06 -362504 1.6066e+07 PRESSURE: 35 8920.66 201.971 110.505 201.971 10259.9 1636.71 110.505 1636.71 9203.83 GPRESSURE: 35 6371.2 694.978 1034.4 44.1186 8544.3 2447.54 -98.1548 2100.38 8599.56 ENERGY: 35 4832.3691 10306.9862 6851.7043 92.2629 -67797.7315 5647.4042 0.0000 0.0000 0.0000 -40067.0048 0.0000 -40067.0048 -40067.0048 0.0000 9461.4538 7838.3546 329585.6008 9461.4538 7838.3546 LINE MINIMIZER BRACKET: DX 1.44244e-05 9.30692e-06 DU -18.2576 2.26459 DUDX -2.14605e+06 -362504 862918 PRESSURE: 36 8959.16 156.654 95.3514 156.654 10274.7 1606.28 95.3514 1606.28 9225.84 GPRESSURE: 36 6348.4 623.009 970.567 13.8685 8451.17 2355.13 -95.1647 2042.55 8510.26 ENERGY: 36 4845.9488 10324.0259 6852.4109 92.3460 -67763.9721 5579.4628 0.0000 0.0000 0.0000 -40069.7778 0.0000 -40069.7778 -40069.7778 0.0000 9486.5588 7769.9443 329585.6008 9486.5588 7769.9443 LINE MINIMIZER BRACKET: DX 2.78445e-06 6.52247e-06 DU -0.508427 2.77302 DUDX -362504 -2421.56 862918 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.50072e+07 TO 65007.2 PRESSURE: 37 8524.2 -186.247 -180.428 -186.247 9729.65 1236.41 -180.428 1236.41 8510.48 GPRESSURE: 37 6130.27 15.2951 250.962 -133.747 7634.67 1488.33 -184.684 1293.45 7461.42 ENERGY: 37 4811.4407 10302.9913 6851.1971 89.9724 -67794.6568 4976.3370 0.0000 0.0000 0.0000 -40762.7183 0.0000 -40762.7183 -40762.7183 0.0000 8921.4431 7075.4549 329585.6008 8921.4431 7075.4549 PRESSURE: 38 8281.54 -325.943 -272.225 -325.943 9426.55 1096.47 -272.225 1096.47 8176.59 GPRESSURE: 38 5982.09 -206.451 23.5746 -213.312 7269.29 1191.65 -208.612 1037.62 7062.66 ENERGY: 38 4779.6349 10284.6965 6850.0458 87.6647 -67825.2765 4695.4793 0.0000 0.0000 0.0000 -41127.7554 0.0000 -41127.7554 -41127.7554 0.0000 8628.2251 6771.3464 329585.6008 8628.2251 6771.3464 PRESSURE: 39 7963.22 -446.697 -302.213 -446.697 9035.74 1014.02 -302.213 1014.02 7844.82 GPRESSURE: 39 5770.96 -373.499 -88.1733 -306.896 6888.74 1016.92 -197.92 894.015 6777.42 ENERGY: 39 4721.8525 10257.0809 6847.9499 83.2424 -67886.5026 4419.4646 0.0000 0.0000 0.0000 -41556.9123 0.0000 -41556.9123 -41556.9123 0.0000 8281.2603 6479.0399 329585.6008 8281.2603 6479.0399 LDB: ============= START OF LOAD BALANCING ============== 18.1147 LDB: ============== END OF LOAD BALANCING =============== 18.1147 LDB: =============== DONE WITH MIGRATION ================ 18.1149 PRESSURE: 40 7890.89 -331.537 403.565 -331.537 8652.86 1424.03 403.565 1424.03 8666.57 GPRESSURE: 40 6098.2 -253.964 551.303 -31.9051 6620.85 1386.98 920.527 1305.47 7784.78 Info: Initial time: 1 CPUs 0.421228 s/step 4.87532 days/ns 2538.3 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 4615.9677 10240.9562 6844.7180 75.1569 -68008.6337 4843.8517 0.0000 0.0000 0.0000 -41387.9832 0.0000 -41387.9832 -41387.9832 0.0000 8403.4380 6834.6092 329585.6008 8403.4380 6834.6092 LINE MINIMIZER BRACKET: DX 3.2e-05 6.4e-05 DU -429.157 168.929 DUDX -1.79972e+07 -1.0077e+07 3.67158e+07 PRESSURE: 41 7792.84 -485.894 -246.174 -485.894 8811.18 1029.42 -246.174 1029.42 7755.44 GPRESSURE: 41 5681.77 -425.885 -67.361 -332.981 6698.38 1003.48 -113.554 889.328 6749.93 ENERGY: 41 4679.2359 10244.3736 6846.5081 79.9179 -67934.9588 4337.5521 0.0000 0.0000 0.0000 -41747.3712 0.0000 -41747.3712 -41747.3712 0.0000 8119.8212 6376.6925 329585.6008 8119.8212 6376.6925 LINE MINIMIZER BRACKET: DX 2.53579e-05 3.86421e-05 DU -190.459 359.388 DUDX -1.0077e+07 -4.32232e+06 3.67158e+07 PRESSURE: 42 7766.36 -486.625 -213.141 -486.625 8766.87 1047.42 -213.141 1047.42 7771.25 GPRESSURE: 42 5679.83 -428.672 -42.5785 -327.174 6663.45 1016.28 -65.491 903.239 6780.24 ENERGY: 42 4669.1286 10242.5616 6846.1910 79.1379 -67946.6508 4342.5629 0.0000 0.0000 0.0000 -41767.0689 0.0000 -41767.0689 -41767.0689 0.0000 8101.4938 6374.5055 329585.6008 8101.4938 6374.5055 LINE MINIMIZER BRACKET: DX 6.13032e-06 3.25118e-05 DU -19.6977 379.086 DUDX -4.32232e+06 -2.00209e+06 3.67158e+07 PRESSURE: 43 7755.84 -484.888 -190.254 -484.888 8745.32 1060.58 -190.254 1060.58 7789.54 GPRESSURE: 43 5683.98 -427.788 -24.0261 -320.847 6647.07 1026.93 -31.7948 914.468 6806.17 ENERGY: 43 4663.7848 10241.7994 6846.0278 78.7280 -67952.8591 4351.3519 0.0000 0.0000 0.0000 -41771.1671 0.0000 -41771.1671 -41771.1671 0.0000 8096.8983 6379.0753 329585.6008 8096.8983 6379.0753 LINE MINIMIZER BRACKET: DX 3.25118e-06 2.92606e-05 DU -4.09823 383.184 DUDX -2.00209e+06 -476827 3.67158e+07 PRESSURE: 44 7748.91 -481.802 -165.676 -481.802 8727.22 1075.08 -165.676 1075.08 7813.3 GPRESSURE: 44 5691.55 -425.277 -3.28943 -312.756 6633.79 1039.32 4.76446 927.458 6836.87 ENERGY: 44 4658.9832 10241.2305 6845.8841 78.3614 -67958.4531 4363.7019 0.0000 0.0000 0.0000 -41770.2920 0.0000 -41770.2920 -41770.2920 0.0000 8096.4782 6387.4027 329585.6008 8096.4782 6387.4027 LINE MINIMIZER BRACKET: DX 3.25118e-06 2.92606e-06 DU -4.09823 0.875065 DUDX -2.00209e+06 -476827 1.12163e+06 PRESSURE: 45 7753.44 -484.101 -183.137 -484.101 8739.62 1064.75 -183.137 1064.75 7796.04 GPRESSURE: 45 5685.89 -427.199 -18.0972 -318.618 6642.84 1030.43 -21.247 918.145 6814.8 ENERGY: 45 4662.3087 10241.6128 6845.9834 78.6151 -67954.5765 4354.6671 0.0000 0.0000 0.0000 -41771.3894 0.0000 -41771.3894 -41771.3894 0.0000 8096.3681 6381.1766 329585.6008 8096.3681 6381.1766 LINE MINIMIZER BRACKET: DX 8.99118e-07 2.02694e-06 DU -0.222294 1.09736 DUDX -476827 -10474 1.12163e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.76804e+07 TO 17680.4 PRESSURE: 46 7542.33 -503.193 -238.255 -503.193 8505.9 998.842 -238.255 998.842 7532.76 GPRESSURE: 46 5546.4 -458.858 -72.6483 -364.77 6487.08 948.141 -110.157 858.599 6630.89 ENERGY: 46 4583.0484 10184.0353 6843.9313 75.9583 -68005.1191 4180.8488 0.0000 0.0000 0.0000 -42137.2970 0.0000 -42137.2970 -42137.2970 0.0000 7860.3312 6221.4576 329585.6008 7860.3312 6221.4576 PRESSURE: 47 7346.26 -512.758 -273.867 -512.758 8287.73 951 -273.867 951 7311.63 GPRESSURE: 47 5429.46 -481.145 -107.817 -396.351 6347.45 885.212 -167.14 814.092 6489.23 ENERGY: 47 4506.8785 10128.7468 6841.9673 73.4214 -68055.6780 4037.0956 0.0000 0.0000 0.0000 -42467.5684 0.0000 -42467.5684 -42467.5684 0.0000 7648.5399 6088.7154 329585.6008 7648.5399 6088.7154 PRESSURE: 48 6983.44 -515.835 -313.494 -515.835 7885.33 885.615 -313.494 885.615 6942.01 GPRESSURE: 48 5237.43 -508.588 -147.587 -436.616 6105.56 792.326 -230.677 750.458 6277.97 ENERGY: 48 4364.2689 10024.8718 6838.3068 68.6937 -68156.8023 3807.2554 0.0000 0.0000 0.0000 -43053.4058 0.0000 -43053.4058 -43053.4058 0.0000 7270.2586 5873.6495 329585.6008 7270.2586 5873.6495 PRESSURE: 49 6321.98 -495.038 -345.601 -495.038 7174.06 806.855 -345.601 806.855 6333.41 GPRESSURE: 49 4942.14 -529.502 -182.144 -484.258 5733.51 666.099 -280.468 667.152 5987.61 ENERGY: 49 4120.8876 9842.8097 6832.0607 60.5349 -68359.1394 3478.1344 0.0000 0.0000 0.0000 -44024.7121 0.0000 -44024.7121 -44024.7121 0.0000 6609.8171 5554.4193 329585.6008 6609.8171 5554.4193 PRESSURE: 50 5110.61 -431.758 -376.528 -431.758 6008.25 707.745 -376.528 707.745 5294.77 GPRESSURE: 50 4526.62 -529.206 -208.175 -582.06 5329.41 487.173 -292.575 546.959 5620.18 TIMING: 50 CPU: 21.6824, 0.421794/step Wall: 21.6824, 0.421794/step, 0.462802 hours remaining, 2538.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 3818.6046 9575.5284 6823.8389 48.7810 -68764.1999 3105.1150 0.0000 0.0000 0.0000 -45392.3319 0.0000 -45392.3319 -45392.3319 0.0000 5471.2095 5158.7368 329585.6008 5471.2095 5158.7368 PRESSURE: 51 3026.61 -500.417 -325.243 -500.417 4653.6 464.194 -325.243 464.194 3600.8 GPRESSURE: 51 4487.73 -856.613 121.317 -1284 5977.53 -66.3676 109.228 130.51 5588.31 ENERGY: 51 4015.3802 9412.9301 6824.7464 39.7377 -69576.3665 3315.2359 0.0000 0.0000 0.0000 -45968.3363 0.0000 -45968.3363 -45968.3363 0.0000 3760.3384 5351.1888 329585.6008 3760.3384 5351.1888 PRESSURE: 52 1741.84 -902.946 -1162.81 -902.946 5244.76 2272.12 -1162.81 2272.12 3782.39 GPRESSURE: 52 7594.58 223.92 -640.301 -4671.57 12804.9 1337.19 1208.19 1676.07 10325.7 ENERGY: 52 7664.2204 10346.6104 6862.8402 62.3120 -71212.3500 8752.0430 0.0000 0.0000 0.0000 -37524.3240 0.0000 -37524.3240 -37524.3240 0.0000 3589.6628 10241.7396 329585.6008 3589.6628 10241.7396 LINE MINIMIZER BRACKET: DX 0.000370846 0.000741692 DU -576.004 8444.01 DUDX -5.50929e+06 3.20428e+06 2.7022e+07 PRESSURE: 53 3641.99 -402.071 -377.859 -402.071 4921.23 577.709 -377.859 577.709 4105.91 GPRESSURE: 53 4297.93 -601.534 -125.221 -891.923 5457.74 230.013 -137.167 346.338 5450.18 ENERGY: 53 3827.0027 9412.8613 6821.7950 40.9268 -69302.5913 3067.4559 0.0000 0.0000 0.0000 -46132.5497 0.0000 -46132.5497 -46132.5497 0.0000 4223.0440 5068.6154 329585.6008 4223.0440 5068.6154 LINE MINIMIZER BRACKET: DX 0.000245959 0.000124886 DU -740.218 164.213 DUDX -5.50929e+06 -350461 3.20428e+06 PRESSURE: 54 3570.3 -406.014 -374.924 -406.014 4880.75 568.418 -374.924 568.418 4049 GPRESSURE: 54 4302.41 -615.232 -111.146 -920.622 5491.45 209.732 -119.097 329.914 5454.66 ENERGY: 54 3840.9580 9410.2624 6821.9775 40.7199 -69331.3934 3082.4055 0.0000 0.0000 0.0000 -46135.0702 0.0000 -46135.0702 -46135.0702 0.0000 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LINE MINIMIZER BRACKET: DX 1.26967e-06 9.90491e-06 DU -0.0179693 1.21218 DUDX -31426.7 -131.246 247069 LINE MINIMIZER REDUCING GRADIENT FROM 2.16372e+07 TO 21637.2 PRESSURE: 57 3123.37 -362.011 -397.837 -362.011 3762.83 741.132 -397.837 741.132 3520.56 GPRESSURE: 57 4090.41 -569.07 -101.926 -462.666 4335.01 414.758 -262.601 573.596 5106.48 ENERGY: 57 3805.3965 9313.3960 6815.8856 39.9666 -69483.5462 2621.5977 0.0000 0.0000 0.0000 -46887.3038 0.0000 -46887.3038 -46887.3038 0.0000 3468.9196 4510.6334 329585.6008 3468.9196 4510.6334 PRESSURE: 58 2708.63 -352.982 -404.616 -352.982 3222.88 719.234 -404.616 719.234 3099.76 GPRESSURE: 58 3939.23 -583.739 -52.6627 -400.013 4010.59 344.99 -252.24 534.036 4899.24 ENERGY: 58 3797.2680 9238.5413 6810.4685 39.7528 -69633.0702 2450.0521 0.0000 0.0000 0.0000 -47296.9875 0.0000 -47296.9875 -47296.9875 0.0000 3010.4215 4283.0219 329585.6008 3010.4215 4283.0219 PRESSURE: 59 1935.3 -398.359 -405.558 -398.359 2508.19 630.676 -405.558 630.676 2316.06 GPRESSURE: 59 3781.29 -740.743 158.976 -477.906 3900.16 29.9999 -166.102 384.923 4598.2 ENERGY: 59 3863.5166 9154.3070 6801.6678 40.9064 -69932.5264 2339.8529 0.0000 0.0000 0.0000 -47732.2757 0.0000 -47732.2757 -47732.2757 0.0000 2253.1827 4093.2155 329585.6008 2253.1827 4093.2155 LDB: ============= START OF LOAD BALANCING ============== 26.4516 LDB: ============== END OF LOAD BALANCING =============== 26.4516 LDB: =============== DONE WITH MIGRATION ================ 26.4519 PRESSURE: 60 381.895 -606.585 -536.288 -606.585 2045.8 705.313 -536.288 705.313 730.458 GPRESSURE: 60 3656.21 -1196.85 703.811 -524.053 5085.08 -899.207 -265.694 489.804 3887.2 Info: Initial time: 1 CPUs 0.416679 s/step 4.82268 days/ns 2547.23 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 4332.0427 9227.4120 6791.0170 49.6972 -70532.3359 2670.8108 0.0000 0.0000 0.0000 -47461.3561 0.0000 -47461.3561 -47461.3561 0.0000 1052.7193 4209.4956 329585.6008 1052.7193 4209.4956 LINE MINIMIZER BRACKET: DX 0.000108334 0.000216667 DU -435.288 270.92 DUDX -6.1022e+06 -2.09215e+06 4.27799e+06 PRESSURE: 61 1471.75 -465.175 -417.571 -465.175 2233.93 598.934 -417.571 598.934 1826.18 GPRESSURE: 61 3760.56 -913.018 357.992 -580.35 4101.17 -263.584 -121.7 322.818 4426.35 ENERGY: 61 3960.0716 9144.4749 6797.4851 42.7173 -70120.1623 2377.7492 0.0000 0.0000 0.0000 -47797.6641 0.0000 -47797.6641 -47797.6641 0.0000 1843.9548 4096.0271 329585.6008 1843.9548 4096.0271 LINE MINIMIZER BRACKET: DX 6.78077e-05 0.00014886 DU -65.3885 336.308 DUDX -2.09215e+06 136632 4.27799e+06 PRESSURE: 62 1518.19 -457.514 -415.411 -457.514 2255.16 600.439 -415.411 600.439 1875.58 GPRESSURE: 62 3761.15 -894.355 336.916 -569.986 4071.73 -231.407 -124.444 326.375 4444.49 ENERGY: 62 3948.4714 9144.0417 6797.8619 42.4980 -70101.4007 2370.6621 0.0000 0.0000 0.0000 -47797.8656 0.0000 -47797.8656 -47797.8656 0.0000 1882.9763 4092.4570 329585.6008 1882.9763 4092.4570 LINE MINIMIZER BRACKET: DX 6.1027e-05 6.78077e-06 DU -65.5899 0.201475 DUDX -2.09215e+06 -77576.5 136632 PRESSURE: 63 1501.41 -460.27 -416.163 -460.27 2247.33 599.842 -416.163 599.842 1857.74 GPRESSURE: 63 3760.92 -901.09 344.523 -573.76 4082.14 -242.983 -123.393 325.002 4437.98 ENERGY: 63 3952.6145 9144.1628 6797.7247 42.5763 -70108.1796 2373.1446 0.0000 0.0000 0.0000 -47797.9566 0.0000 -47797.9566 -47797.9566 0.0000 1868.8285 4093.6814 329585.6008 1868.8285 4093.6814 LINE MINIMIZER BRACKET: DX 2.45145e-06 4.32932e-06 DU -0.0909878 0.292463 DUDX -77576.5 139.468 136632 LINE MINIMIZER REDUCING GRADIENT FROM 2.18183e+07 TO 21818.3 PRESSURE: 64 744.107 -23.2489 -454.541 -23.2489 1324.95 807.004 -454.541 807.004 1266.7 GPRESSURE: 64 2981.15 -128.501 -187.711 594.019 2844.9 614.101 -292.375 684.233 3658.31 ENERGY: 64 3774.4746 9035.2128 6785.7547 45.6317 -70319.8278 1868.7965 0.0000 0.0000 0.0000 -48809.9574 0.0000 -48809.9574 -48809.9574 0.0000 1111.9178 3161.4506 329585.6008 1111.9178 3161.4506 PRESSURE: 65 297.394 204.655 -364.093 204.655 879.608 906.317 -364.093 906.317 774.241 GPRESSURE: 65 2944.89 120.996 -138.587 1218.19 2572.73 771.587 -129.968 805.739 3220.73 ENERGY: 65 3736.0738 8962.9104 6775.7993 50.5033 -70531.3326 1782.5987 0.0000 0.0000 0.0000 -49223.4471 0.0000 -49223.4471 -49223.4471 0.0000 650.4147 2912.7822 329585.6008 650.4147 2912.7822 PRESSURE: 66 -312.074 518.603 -233.756 518.603 -307.342 999.463 -233.756 999.463 -121.137 GPRESSURE: 66 3146.63 603.271 -36.1907 1393.78 2193.03 900.736 -96.5429 986.045 2556.62 ENERGY: 66 4144.2855 8974.4988 6763.4097 66.1753 -70954.1153 1856.0036 0.0000 0.0000 0.0000 -49149.7424 0.0000 -49149.7424 -49149.7424 0.0000 -246.8511 2632.0946 329585.6008 -246.8511 2632.0946 LINE MINIMIZER BRACKET: DX 9.74278e-05 0.000194856 DU -413.49 73.7047 DUDX -5.95954e+06 -2.79581e+06 4.07124e+06 PRESSURE: 67 0.804194 401.364 -264.354 401.364 421.662 979.057 -264.354 979.057 362.192 GPRESSURE: 67 3087.13 367.768 -67.9345 1553.94 2396.68 857.878 -0.338052 919.687 2890.65 ENERGY: 67 3832.7392 8926.2044 6769.0996 56.3874 -70717.4615 1786.3916 0.0000 0.0000 0.0000 -49346.6392 0.0000 -49346.6392 -49346.6392 0.0000 261.5525 2791.4849 329585.6008 261.5525 2791.4849 LINE MINIMIZER BRACKET: DX 8.58174e-05 0.000109038 DU -123.192 196.897 DUDX -2.79581e+06 -88740.2 4.07124e+06 PRESSURE: 68 -32.0864 421.533 -253.989 421.533 353.307 985.331 -253.989 985.331 311.097 GPRESSURE: 68 3104.93 396.951 -60.2082 1567.87 2372.51 865.2 6.63329 932.176 2851.7 ENERGY: 68 3854.2536 8926.1685 6768.3963 57.2468 -70741.1264 1789.3119 0.0000 0.0000 0.0000 -49345.7493 0.0000 -49345.7493 -49345.7493 0.0000 210.7726 2776.3794 329585.6008 210.7726 2776.3794 LINE MINIMIZER BRACKET: DX 8.58174e-05 1.09038e-05 DU -123.192 0.889957 DUDX -2.79581e+06 -88740.2 253619 PRESSURE: 69 -7.81392 406.774 -261.56 406.774 404.081 980.777 -261.56 980.777 348.876 GPRESSURE: 69 3091.93 375.466 -65.8666 1558.28 2390.44 859.865 1.76408 923.021 2880.45 ENERGY: 69 3838.1388 8926.0899 6768.9133 56.6088 -70723.6100 1787.1076 0.0000 0.0000 0.0000 -49346.7516 0.0000 -49346.7516 -49346.7516 0.0000 248.3810 2787.6077 329585.6008 248.3810 2787.6077 LINE MINIMIZER BRACKET: DX 2.83991e-06 8.06392e-06 DU -0.112382 1.00234 DUDX -88740.2 71.8145 253619 LINE MINIMIZER REDUCING GRADIENT FROM 4.31505e+07 TO 43150.5 PRESSURE: 70 -626.133 18.4131 -411.438 18.4131 -681.572 740.427 -411.438 740.427 -26.1334 GPRESSURE: 70 1729.45 20.1761 -289.209 143.265 1447.23 619.49 -601.7 708.01 2306.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 3917.9898 8838.7724 6757.6654 62.5247 -70919.1896 1297.0468 0.0000 0.0000 0.0000 -50045.1904 0.0000 -50045.1904 -50045.1904 0.0000 -444.6126 1827.8157 329585.6008 -444.6126 1827.8157 PRESSURE: 71 -662.651 127.879 -639.668 127.879 -916.649 638.371 -639.668 638.371 -116.578 GPRESSURE: 71 1865.1 311.68 -527.499 344.059 1756.5 456.626 -905.751 448.201 2102.48 ENERGY: 71 4256.4455 8922.3675 6751.3599 70.1421 -71113.7803 1609.8803 0.0000 0.0000 0.0000 -49503.5850 0.0000 -49503.5850 -49503.5850 0.0000 -565.2923 1908.0267 329585.6008 -565.2923 1908.0267 LINE MINIMIZER BRACKET: DX 8.12537e-05 8.12537e-05 DU -698.439 541.605 DUDX -4.31505e+07 850629 1.35524e+07 PRESSURE: 72 -601.355 11.9976 -403.444 11.9976 -642.351 745.059 -403.444 745.059 -1.92662 GPRESSURE: 72 1748.97 9.19774 -278.739 132.041 1462.41 623.325 -584.824 714.961 2347.83 ENERGY: 72 3897.8963 8840.2421 6758.5686 61.8553 -70899.6760 1293.2014 0.0000 0.0000 0.0000 -50047.9122 0.0000 -50047.9122 -50047.9122 0.0000 -415.2108 1853.0689 329585.6008 -415.2108 1853.0689 LINE MINIMIZER BRACKET: DX 7.31284e-05 8.12537e-06 DU -701.161 2.72186 DUDX -4.31505e+07 -178525 850629 PRESSURE: 73 -605.874 13.0203 -404.705 13.0203 -649.363 744.277 -404.705 744.277 -6.2612 GPRESSURE: 73 1745.19 10.926 -280.462 133.819 1459.31 622.727 -587.652 713.872 2340.51 ENERGY: 73 3901.1995 8839.8668 6758.4080 61.9705 -70903.0802 1293.5846 0.0000 0.0000 0.0000 -50048.0508 0.0000 -50048.0508 -50048.0508 0.0000 -420.4997 1848.3364 329585.6008 -420.4997 1848.3364 LINE MINIMIZER BRACKET: DX 1.41243e-06 6.71295e-06 DU -0.138579 2.86044 DUDX -178525 468.125 850629 LINE MINIMIZER REDUCING GRADIENT FROM 9.12528e+06 TO 9125.28 PRESSURE: 74 -570.049 -22.5686 -370.173 -22.5686 -610.708 677.462 -370.173 677.462 82.0181 GPRESSURE: 74 1441.69 -20.6388 -298.159 102.1 1167.08 528.822 -500.735 612.404 2107.18 ENERGY: 74 3691.4143 8719.7086 6752.4246 58.0575 -70879.9880 1073.3446 0.0000 0.0000 0.0000 -50585.0384 0.0000 -50585.0384 -50585.0384 0.0000 -366.2465 1571.9839 329585.6008 -366.2465 1571.9839 PRESSURE: 75 -486.986 -41.0838 -349.876 -41.0838 -538.086 625.929 -349.876 625.929 198.848 GPRESSURE: 75 1215.26 -44.8613 -304.476 78.0549 935.028 467.427 -446.714 542.114 1911.16 ENERGY: 75 3506.5158 8612.4195 6746.4336 54.4569 -70856.9706 907.6741 0.0000 0.0000 0.0000 -51029.4708 0.0000 -51029.4708 -51029.4708 0.0000 -275.4078 1353.8152 329585.6008 -275.4078 1353.8152 PRESSURE: 76 -259.801 -55.0656 -327.215 -55.0656 -347.235 544.686 -327.215 544.686 475.936 GPRESSURE: 76 878.751 -79.3214 -301.554 43.5778 570.468 386.993 -377.699 443.68 1587.29 ENERGY: 76 3209.8189 8435.6614 6733.7809 48.2007 -70810.6727 668.9680 0.0000 0.0000 0.0000 -51714.2427 0.0000 -51714.2427 -51714.2427 0.0000 -43.6999 1012.1690 329585.6008 -43.6999 1012.1690 PRESSURE: 77 248.793 -53.7878 -289.686 -53.7878 84.27 414.114 -289.686 414.114 1091.08 GPRESSURE: 77 413.747 -130.974 -255.168 -0.461394 49.986 275.97 -245.273 286.365 1097.62 ENERGY: 77 2902.0931 8223.1105 6714.8897 39.5919 -70717.5369 392.2221 0.0000 0.0000 0.0000 -52445.6297 0.0000 -52445.6297 -52445.6297 0.0000 474.7150 520.4512 329585.6008 474.7150 520.4512 PRESSURE: 78 1400.92 -93.3616 179.051 -93.3616 1051.3 178.026 179.051 178.026 2786.91 GPRESSURE: 78 618.892 -1021.67 594.277 -159.403 -195.091 -14.0216 1211.23 -980.935 1316.82 ENERGY: 78 3456.2385 8367.6984 6706.8239 37.9804 -70528.7918 665.6084 0.0000 0.0000 0.0000 -51294.4422 0.0000 -51294.4422 -51294.4422 0.0000 1746.3759 580.2064 329585.6008 1746.3759 580.2064 LINE MINIMIZER BRACKET: DX 0.000298198 0.000596396 DU -731.387 1151.19 DUDX -3.81661e+06 -1.12001e+06 5.82946e+06 PRESSURE: 79 433.948 -53.6787 -266.986 -53.6787 246.139 369.048 -266.986 369.048 1328.58 GPRESSURE: 79 291.955 -163.222 -218.018 -17.2873 -88.0274 236.067 -167.879 213.123 965.607 ENERGY: 79 2884.3112 8192.5635 6712.4073 37.7742 -70683.1563 341.5787 0.0000 0.0000 0.0000 -52514.5213 0.0000 -52514.5213 -52514.5213 0.0000 669.5549 389.8449 329585.6008 669.5549 389.8449 LDB: ============= START OF LOAD BALANCING ============== 34.7357 LDB: ============== END OF LOAD BALANCING =============== 34.7357 LDB: =============== DONE WITH MIGRATION ================ 34.736 LINE MINIMIZER BRACKET: DX 0.000109494 0.000486901 DU -68.8916 1220.08 DUDX -1.12001e+06 -131886 5.82946e+06 PRESSURE: 80 515.941 -54.4619 -253.414 -54.4619 318.714 349.034 -253.414 349.034 1437.79 GPRESSURE: 80 248.166 -183.895 -195.22 -25.9566 -139.535 217.229 -122.85 172.746 918.296 Info: Benchmark time: 1 CPUs 0.41385 s/step 4.78993 days/ns 2547.23 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 2893.0737 8187.6153 6711.5327 37.1979 -70667.8246 328.4892 0.0000 0.0000 0.0000 -52509.9159 0.0000 -52509.9159 -52509.9159 0.0000 757.4830 342.3090 329585.6008 757.4830 342.3090 LINE MINIMIZER BRACKET: DX 0.000109494 4.86901e-05 DU -68.8916 4.60544 DUDX -1.12001e+06 -131886 323380 PRESSURE: 81 457.789 -53.8471 -263.308 -53.8471 267.22 363.21 -263.308 363.21 1360.07 GPRESSURE: 81 278.426 -168.741 -211.865 -19.7218 -103.687 230.657 -155.591 201.98 950.986 ENERGY: 81 2885.7959 8190.5712 6712.1433 37.5918 -70678.7078 337.1291 0.0000 0.0000 0.0000 -52515.4764 0.0000 -52515.4764 -52515.4764 0.0000 695.0279 375.2419 329585.6008 695.0279 375.2419 LINE MINIMIZER BRACKET: DX 1.41773e-05 3.45128e-05 DU -0.955151 5.56059 DUDX -131886 -655.138 323380 LINE MINIMIZER REDUCING GRADIENT FROM 4.53543e+06 TO 4535.43 PRESSURE: 82 283.273 -81.5578 -333.006 -81.5578 159.167 348.245 -333.006 348.245 1222.28 GPRESSURE: 82 -113.101 -134.317 -283.891 -55.7947 -505.718 242.803 -304.223 282.322 563.884 ENERGY: 82 2630.3863 7972.4846 6703.7030 33.4780 -70806.3080 123.2797 0.0000 0.0000 0.0000 -53342.9764 0.0000 -53342.9764 -53342.9764 0.0000 554.9081 -18.3114 329585.6008 554.9081 -18.3114 PRESSURE: 83 110.925 -128.995 -364.942 -128.995 69.9656 330.37 -364.942 330.37 1116.81 GPRESSURE: 83 -407.967 -162.17 -301.069 -123.041 -775.763 226.559 -351.137 293.265 277.254 ENERGY: 83 2520.8007 7832.0949 6696.7868 31.6723 -70933.7005 6.4320 0.0000 0.0000 0.0000 -53845.9139 0.0000 -53845.9139 -53845.9139 0.0000 432.5679 -302.1586 329585.6008 432.5679 -302.1586 PRESSURE: 84 -223.433 -224.419 -395.534 -224.419 -159.455 302.518 -395.534 302.518 857.16 GPRESSURE: 84 -786.476 -199.884 -317.408 -242.486 -1129.4 150.002 -407.161 284.696 -207.967 ENERGY: 84 2716.4538 7802.8205 6687.8686 38.6592 -71187.3391 -36.4632 0.0000 0.0000 0.0000 -53978.0002 0.0000 -53978.0002 -53978.0002 0.0000 158.0908 -707.9487 329585.6008 158.0908 -707.9487 PRESSURE: 85 8941.86 3923.36 434.869 3923.36 2560.72 668.481 434.869 668.481 520.242 GPRESSURE: 85 15909.2 11208.3 -3720.06 7576.56 5780.98 -1974.97 935.161 978.317 -683.662 ENERGY: 85 4617.5130 8610.2638 6692.9532 96.9486 -71689.2690 5968.7430 0.0000 0.0000 0.0000 -45702.8472 0.0000 -45702.8472 -45702.8472 0.0000 4007.6065 7002.1793 329585.6008 4007.6065 7002.1793 LINE MINIMIZER BRACKET: DX 0.000554911 0.00110982 DU -132.086 8275.15 DUDX -1.2865e+06 864336 3.05223e+07 PRESSURE: 86 -103.496 -192.573 -387.048 -192.573 -62.7931 311.887 -387.048 311.887 968.719 GPRESSURE: 86 -684.379 -202.854 -307.342 -207.723 -1022.85 188.554 -386.044 289.401 -28.3082 ENERGY: 86 2576.1565 7772.8669 6690.4859 33.9574 -71088.0781 -53.2855 0.0000 0.0000 0.0000 -54067.8969 0.0000 -54067.8969 -54067.8969 0.0000 267.4766 -578.5113 329585.6008 267.4766 -578.5113 LINE MINIMIZER BRACKET: DX 0.000337366 0.000217545 DU -221.983 89.8967 DUDX -1.2865e+06 -21017.2 864336 PRESSURE: 87 -116.733 -196.361 -388.075 -196.361 -72.3091 310.87 -388.075 310.87 958.078 GPRESSURE: 87 -698.181 -204.289 -307.877 -212.396 -1035.8 185.346 -388.147 288.991 -46.916 ENERGY: 87 2586.5833 7773.4142 6690.1707 34.3072 -71098.0132 -53.8984 0.0000 0.0000 0.0000 -54067.4361 0.0000 -54067.4361 -54067.4361 0.0000 256.3453 -593.6314 329585.6008 256.3453 -593.6314 LINE MINIMIZER BRACKET: DX 0.000337366 2.17545e-05 DU -221.983 0.460777 DUDX -1.2865e+06 -21017.2 63527.9 PRESSURE: 88 -106.831 -193.513 -387.306 -193.513 -65.1522 311.623 -387.306 311.623 966.083 GPRESSURE: 88 -687.897 -203.226 -307.467 -208.893 -1026.11 187.757 -386.566 289.292 -32.9528 ENERGY: 88 2578.6771 7772.9528 6690.4063 34.0421 -71090.5573 -53.4798 0.0000 0.0000 0.0000 -54067.9588 0.0000 -54067.9588 -54067.9588 0.0000 264.6999 -582.3192 329585.6008 264.6999 -582.3192 LINE MINIMIZER BRACKET: DX 5.41755e-06 1.6337e-05 DU -0.061948 0.522725 DUDX -21017.2 -23.742 63527.9 LINE MINIMIZER REDUCING GRADIENT FROM 3.80313e+06 TO 3803.13 PRESSURE: 89 -1160.27 -155.437 -355.998 -155.437 -1053.95 274.301 -355.998 274.301 -43.3239 GPRESSURE: 89 -1034.48 -151.118 -363.72 -172.653 -1298.86 132.501 -383.638 252.541 -344.892 ENERGY: 89 2581.9988 7535.9838 6673.0542 40.2075 -71625.7011 -174.1151 0.0000 0.0000 0.0000 -54968.5719 0.0000 -54968.5719 -54968.5719 0.0000 -752.5142 -892.7428 329585.6008 -752.5142 -892.7428 PRESSURE: 90 -2203.58 -88.6439 -305.401 -88.6439 -2075.41 261.884 -305.401 261.884 -1129.09 GPRESSURE: 90 -1190.55 -18.6586 -435.181 -56.2133 -1424.03 81.8464 -359.052 247.932 -616.797 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 2858.4472 7472.9657 6663.3945 55.8158 -72161.0949 -137.5784 0.0000 0.0000 0.0000 -55248.0501 0.0000 -55248.0501 -55248.0501 0.0000 -1802.6918 -1077.1257 329585.6008 -1802.6918 -1077.1257 PRESSURE: 91 -3800.25 233.636 12.2081 233.636 -3613.22 454.445 12.2081 454.445 -3390.8 GPRESSURE: 91 -161.628 896.033 -667.828 800.01 -351.18 9.5564 -5.13951 592.796 -954.07 ENERGY: 91 4286.2474 7865.5979 6667.3559 108.4833 -73232.1501 883.9390 0.0000 0.0000 0.0000 -53420.5265 0.0000 -53420.5265 -53420.5265 0.0000 -3601.4248 -488.9591 329585.6008 -3601.4248 -488.9591 LINE MINIMIZER BRACKET: DX 0.000457003 0.000914007 DU -279.478 1827.52 DUDX -1.31212e+06 123685 4.34989e+06 PRESSURE: 92 -2101.77 -97.3011 -311.935 -97.3011 -1973.99 261.653 -311.935 261.653 -1017.27 GPRESSURE: 92 -1186.95 -37.5383 -427.126 -73.3678 -1421.56 87.0097 -363.187 246.198 -591.357 ENERGY: 92 2818.1731 7471.4432 6664.0086 53.8472 -72107.5471 -150.0854 0.0000 0.0000 0.0000 -55250.1604 0.0000 -55250.1604 -55250.1604 0.0000 -1697.6764 -1066.6240 329585.6008 -1697.6764 -1066.6240 LINE MINIMIZER BRACKET: DX 0.000411303 4.57003e-05 DU -281.588 2.11029 DUDX -1.31212e+06 -30276.1 123685 PRESSURE: 93 -2122 -95.6269 -310.691 -95.6269 -1994.1 261.665 -310.691 261.665 -1039.33 GPRESSURE: 93 -1187.92 -33.9214 -428.717 -70.0889 -1422.26 85.9895 -362.425 246.489 -596.398 ENERGY: 93 2825.9213 7471.6069 6663.8807 54.2302 -72118.1341 -147.7895 0.0000 0.0000 0.0000 -55250.2845 0.0000 -55250.2845 -55250.2845 0.0000 -1718.4730 -1068.8563 329585.6008 -1718.4730 -1068.8563 LINE MINIMIZER BRACKET: DX 9.04892e-06 3.66514e-05 DU -0.124041 2.23433 DUDX -30276.1 -26.2391 123685 LINE MINIMIZER REDUCING GRADIENT FROM 5.19205e+06 TO 5192.05 PRESSURE: 94 -3214.17 -164.315 -342.321 -164.315 -2856.18 281.091 -342.321 281.091 -1940.6 GPRESSURE: 94 -1819.34 -246.215 -445.669 -201.291 -1732 185.944 -407.876 269.943 -824.426 ENERGY: 94 2957.0211 7255.8571 6651.5887 60.4057 -72625.4899 -326.5268 0.0000 0.0000 0.0000 -56027.1441 0.0000 -56027.1441 -56027.1441 0.0000 -2670.3144 -1458.5898 329585.6008 -2670.3144 -1458.5898 PRESSURE: 95 -4062.52 118.333 -356.685 118.333 -3004.95 452.214 -356.685 452.214 -2876.36 GPRESSURE: 95 -1768.59 57.2823 -592.266 434.946 -1068.96 262.801 -402.417 450.102 -956.584 ENERGY: 95 3394.1538 7249.4901 6648.9200 68.4116 -73133.6884 105.1550 0.0000 0.0000 0.0000 -55667.5578 0.0000 -55667.5578 -55667.5578 0.0000 -3314.6105 -1264.7135 329585.6008 -3314.6105 -1264.7135 LINE MINIMIZER BRACKET: DX 0.000344397 0.000344397 DU -776.86 359.586 DUDX -5.19205e+06 -736248 3.51499e+06 PRESSURE: 96 -3398.92 -138.361 -343.95 -138.361 -2984.98 297.718 -343.95 297.718 -2134.71 GPRESSURE: 96 -1849.6 -219.996 -464.46 -150.764 -1708.21 202.494 -408.395 289.804 -864.422 ENERGY: 96 3022.5948 7237.2898 6650.3353 61.9225 -72730.4841 -300.1122 0.0000 0.0000 0.0000 -56058.4537 0.0000 -56058.4537 -56058.4537 0.0000 -2839.5353 -1474.0783 329585.6008 -2839.5353 -1474.0783 LINE MINIMIZER BRACKET: DX 7.1211e-05 0.000273186 DU -31.3096 390.896 DUDX -736248 -132878 3.51499e+06 PRESSURE: 97 -3469.08 -125.327 -344.687 -125.327 -3027.19 305.702 -344.687 305.702 -2209.61 GPRESSURE: 97 -1856.79 -206.229 -472.799 -124.52 -1689.73 208.963 -408.51 298.909 -878.627 ENERGY: 97 3051.2399 7232.5301 6649.9703 62.5231 -72770.8101 -284.1706 0.0000 0.0000 0.0000 -56058.7174 0.0000 -56058.7174 -56058.7174 0.0000 -2901.9605 -1475.0470 329585.6008 -2901.9605 -1475.0470 LINE MINIMIZER BRACKET: DX 2.73186e-05 0.000245867 DU -0.263656 391.16 DUDX -132878 118479 3.51499e+06 PRESSURE: 98 -3436.66 -131.617 -344.34 -131.617 -3008.26 301.879 -344.34 301.879 -2174.92 GPRESSURE: 98 -1853.75 -212.895 -468.861 -137.22 -1699.01 205.959 -408.467 294.577 -872.114 ENERGY: 98 3037.7564 7234.5677 6650.1316 62.2441 -72752.1420 -291.9839 0.0000 0.0000 0.0000 -56059.4261 0.0000 -56059.4261 -56059.4261 0.0000 -2873.2833 -1474.9566 329585.6008 -2873.2833 -1474.9566 LINE MINIMIZER BRACKET: DX 1.46882e-05 1.26304e-05 DU -0.972393 0.708737 DUDX -132878 581.604 118479 LINE MINIMIZER REDUCING GRADIENT FROM 3.84427e+06 TO 3844.27 PRESSURE: 99 -3362.14 -177.814 -343.775 -177.814 -2980.27 304.632 -343.775 304.632 -2163.1 GPRESSURE: 99 -1949.18 -246.984 -450.774 -235.71 -1807.94 254.611 -408.743 304.269 -954.518 ENERGY: 99 2921.5916 7051.4737 6641.4737 55.9218 -72837.4239 -405.7311 0.0000 0.0000 0.0000 -56572.6942 0.0000 -56572.6942 -56572.6942 0.0000 -2835.1693 -1570.5449 329585.6008 -2835.1693 -1570.5449 PRESSURE: 100 -3299.99 -207.344 -340.889 -207.344 -2926.43 310.319 -340.889 310.319 -2173.16 GPRESSURE: 100 -2005.67 -264.558 -435.879 -291.665 -1845.36 293.456 -403.701 315.622 -1024.09 Info: Benchmark time: 1 CPUs 0.410311 s/step 4.74897 days/ns 2547.23 MB memory TIMING: 100 CPU: 42.359, 0.413532/step Wall: 42.359, 0.413532/step, 0.447993 hours remaining, 2547.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 2868.5423 6920.0377 6634.9381 52.5656 -72922.4899 -467.9529 0.0000 0.0000 0.0000 -56914.3592 0.0000 -56914.3592 -56914.3592 0.0000 -2799.8618 -1625.0384 329585.6008 -2799.8618 -1625.0384 PRESSURE: 101 -3228.12 -294.414 -328.71 -294.414 -2755.68 301.069 -328.71 301.069 -2245.44 GPRESSURE: 101 -2029.23 -352.176 -402.001 -452.197 -1697.1 349.313 -373.082 303.035 -1108.17 ENERGY: 101 2956.7636 6813.6526 6628.4439 55.9036 -73092.4183 -443.2670 0.0000 0.0000 0.0000 -57080.9215 0.0000 -57080.9215 -57080.9215 0.0000 -2743.0794 -1611.5009 329585.6008 -2743.0794 -1611.5009 PRESSURE: 102 1424.77 -9713.42 2094.2 -9713.42 15134.5 -4439.8 2094.2 -4439.8 -1182.72 GPRESSURE: 102 10105.8 -17462.4 1105.71 -23961.7 31343.4 -2324.83 5837.42 -8426.52 -88.1879 ENERGY: 102 3989.6443 7216.3353 6637.2579 104.7849 -73432.2981 9455.4481 0.0000 0.0000 0.0000 -46028.8276 0.0000 -46028.8276 -46028.8276 0.0000 5125.5304 13786.9788 329585.6008 5125.5304 13786.9788 LINE MINIMIZER BRACKET: DX 0.000372016 0.000744031 DU -166.562 11052.1 DUDX -1.39255e+06 609457 8.34411e+07 PRESSURE: 103 -3243.65 -257.612 -334.431 -257.612 -2823.12 310.702 -334.431 310.702 -2219.94 GPRESSURE: 103 -2039.28 -308.087 -413.717 -382.027 -1786.98 337.962 -388.07 317.967 -1093.98 ENERGY: 103 2904.0518 6822.8286 6629.4541 53.4946 -73043.4762 -476.3363 0.0000 0.0000 0.0000 -57109.9835 0.0000 -57109.9835 -57109.9835 0.0000 -2762.2369 -1640.0810 329585.6008 -2762.2369 -1640.0810 LINE MINIMIZER BRACKET: DX 0.000264784 0.000107232 DU -195.624 29.0619 DUDX -1.39255e+06 -48833.2 609457 PRESSURE: 104 -3242.07 -260.583 -333.985 -260.583 -2817.55 310.158 -333.985 310.158 -2222.41 GPRESSURE: 104 -2039.19 -311.369 -412.647 -387.559 -1780.53 339.374 -386.934 317.153 -1095.85 ENERGY: 104 2908.3090 6821.1269 6629.3232 53.6817 -73048.3921 -474.2446 0.0000 0.0000 0.0000 -57110.1959 0.0000 -57110.1959 -57110.1959 0.0000 -2760.6738 -1638.5246 329585.6008 -2760.6738 -1638.5246 LINE MINIMIZER BRACKET: DX 1.07232e-05 9.65084e-05 DU -0.212408 29.2743 DUDX -48833.2 12133.7 609457 PRESSURE: 105 -3242.37 -260.008 -334.069 -260.008 -2818.63 310.258 -334.069 310.258 -2221.94 GPRESSURE: 105 -2039.23 -310.73 -412.849 -386.488 -1781.8 339.1 -387.152 317.308 -1095.51 ENERGY: 105 2907.4832 6821.4367 6629.3476 53.6452 -73047.4644 -474.6602 0.0000 0.0000 0.0000 -57110.2119 0.0000 -57110.2119 -57110.2119 0.0000 -2760.9812 -1638.8460 329585.6008 -2760.9812 -1638.8460 LINE MINIMIZER BRACKET: DX 8.68648e-06 2.03668e-06 DU -0.228431 0.0160231 DUDX -48833.2 488.171 12133.7 LINE MINIMIZER REDUCING GRADIENT FROM 2.92955e+06 TO 2929.55 PRESSURE: 106 -2475.4 -415.924 -258.552 -415.924 -2016.69 124.297 -258.552 124.297 -1770.26 GPRESSURE: 106 -1859.49 -524.92 -285.142 -648.193 -1457.73 123.33 -221.834 98.0435 -1293.01 ENERGY: 106 2613.0723 6532.4403 6617.6837 56.2935 -73010.0436 -482.3583 0.0000 0.0000 0.0000 -57672.9120 0.0000 -57672.9120 -57672.9120 0.0000 -2087.4478 -1536.7421 329585.6008 -2087.4478 -1536.7421 PRESSURE: 107 -1309 -1401.08 52.8191 -1401.08 442.46 -397.867 52.8191 -397.867 -1200.88 GPRESSURE: 107 -572.189 -2180.74 0.37307 -2762.83 1837.55 -228.288 507.289 -747.691 -1281.56 ENERGY: 107 2512.4893 6388.0950 6610.9062 70.0731 -72972.5766 532.8711 0.0000 0.0000 0.0000 -56858.1419 0.0000 -56858.1419 -56858.1419 0.0000 -689.1407 -5.3972 329585.6008 -689.1407 -5.3972 LINE MINIMIZER BRACKET: DX 0.00036916 0.00036916 DU -562.7 814.77 DUDX -2.92955e+06 -333291 6.60351e+06 PRESSURE: 108 -2392.47 -450.833 -245.69 -450.833 -1893.37 100.132 -245.69 100.132 -1721.51 GPRESSURE: 108 -1816.5 -578.519 -268.581 -717.517 -1349.56 103.294 -193.309 63.4566 -1302.42 ENERGY: 108 2594.1943 6511.8479 6616.7775 57.1621 -73006.3132 -453.1429 0.0000 0.0000 0.0000 -57679.4744 0.0000 -57679.4744 -57679.4744 0.0000 -2002.4479 -1489.4939 329585.6008 -2002.4479 -1489.4939 LINE MINIMIZER BRACKET: DX 3.6916e-05 0.000332244 DU -6.56236 821.333 DUDX -333291 -15601.3 6.60351e+06 PRESSURE: 109 -2315.08 -488.258 -232.365 -488.258 -1770.29 75.7693 -232.365 75.7693 -1676.83 GPRESSURE: 109 -1769.94 -636.991 -252.465 -793.012 -1230.62 84.0043 -163.502 27.5854 -1309.35 ENERGY: 109 2578.8602 6494.5764 6616.0083 58.0423 -73002.9196 -419.3169 0.0000 0.0000 0.0000 -57674.7494 0.0000 -57674.7494 -57674.7494 0.0000 -1920.7340 -1436.6398 329585.6008 -1920.7340 -1436.6398 LINE MINIMIZER BRACKET: DX 3.6916e-05 3.32244e-05 DU -6.56236 4.72498 DUDX -333291 -15601.3 304542 PRESSURE: 110 -2384.87 -454.302 -244.434 -454.302 -1881.62 97.8228 -244.434 97.8228 -1717.09 GPRESSURE: 110 -1812.22 -583.898 -267.021 -724.466 -1338.67 101.43 -190.514 60.0947 -1303.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 2592.5902 6510.0672 6616.6986 57.2459 -73005.9848 -450.1012 0.0000 0.0000 0.0000 -57679.4842 0.0000 -57679.4842 -57679.4842 0.0000 -1994.5277 -1484.6922 329585.6008 -1994.5277 -1484.6922 LINE MINIMIZER BRACKET: DX 3.32244e-06 2.99019e-05 DU -0.00981097 4.73479 DUDX -15601.3 14828.1 304542 PRESSURE: 111 -2388.04 -452.848 -244.963 -452.848 -1886.53 98.791 -244.963 98.791 -1718.94 GPRESSURE: 111 -1814.01 -581.642 -267.676 -721.552 -1343.24 102.21 -191.688 61.5039 -1302.88 ENERGY: 111 2593.2571 6510.8082 6616.7314 57.2109 -73006.1240 -451.3783 0.0000 0.0000 0.0000 -57679.4946 0.0000 -57679.4946 -57679.4946 0.0000 -1997.8391 -1486.7100 329585.6008 -1997.8391 -1486.7100 LINE MINIMIZER BRACKET: DX 1.9371e-06 1.38534e-06 DU -0.0202715 0.0104606 DUDX -15601.3 2098.13 14828.1 LINE MINIMIZER REDUCING GRADIENT FROM 6.87373e+06 TO 6873.73 PRESSURE: 112 -1996.02 -273.551 -284.263 -273.551 -1793.09 211.674 -284.263 211.674 -1422.45 GPRESSURE: 112 -1993.42 -243.227 -254.093 -277.64 -1913.42 179.485 -287.48 268.764 -1423.05 ENERGY: 112 2433.3702 6324.8092 6606.8243 60.5102 -72980.3372 -688.4962 0.0000 0.0000 0.0000 -58243.3194 0.0000 -58243.3194 -58243.3194 0.0000 -1737.1859 -1776.6282 329585.6008 -1737.1859 -1776.6282 PRESSURE: 113 -1562.15 -225.343 -272.507 -225.343 -1280.75 253.213 -272.507 253.213 -1106.37 GPRESSURE: 113 -1963.98 -138.704 -198.88 -148.705 -1691.06 226.817 -243.913 364.082 -1478.01 ENERGY: 113 2396.3495 6210.4798 6598.7346 67.6190 -72954.7993 -648.0978 0.0000 0.0000 0.0000 -58329.7143 0.0000 -58329.7143 -58329.7143 0.0000 -1316.4209 -1711.0197 329585.6008 -1316.4209 -1711.0197 PRESSURE: 114 -765.459 155.595 -222.78 155.595 1661.42 581.606 -222.78 581.606 -531.391 GPRESSURE: 114 -1688.29 570.963 -60.049 1021.83 2684.52 923.709 -82.67 1070.97 -1467.52 ENERGY: 114 2629.2989 6200.9967 6594.9522 87.2104 -72904.0125 399.7407 0.0000 0.0000 0.0000 -56991.8137 0.0000 -56991.8137 -56991.8137 0.0000 121.5244 -157.0950 329585.6008 121.5244 -157.0950 LINE MINIMIZER BRACKET: DX 0.000157964 0.000315928 DU -86.3949 1337.9 DUDX -1.68703e+06 599365 1.01059e+07 PRESSURE: 115 -1672.98 -240.33 -276.262 -240.33 -1438.01 238.651 -276.262 238.651 -1187.67 GPRESSURE: 115 -1978.18 -169.391 -214.212 -189.02 -1798.14 206.646 -255.634 332.027 -1466.6 ENERGY: 115 2394.9375 6233.6405 6600.6394 65.4794 -72961.4896 -674.7528 0.0000 0.0000 0.0000 -58341.5455 0.0000 -58341.5455 -58341.5455 0.0000 -1432.8862 -1747.6376 329585.6008 -1432.8862 -1747.6376 LINE MINIMIZER BRACKET: DX 0.000116667 4.12976e-05 DU -98.2261 11.8312 DUDX -1.68703e+06 -19400.2 599365 PRESSURE: 116 -1661.79 -238.97 -275.911 -238.97 -1423.16 239.923 -275.911 239.923 -1179.5 GPRESSURE: 116 -1976.9 -166.531 -212.706 -185.443 -1789.29 208.303 -254.506 334.88 -1467.85 ENERGY: 116 2394.7387 6231.1048 6600.4293 65.6857 -72960.8234 -672.6394 0.0000 0.0000 0.0000 -58341.5043 0.0000 -58341.5043 -58341.5043 0.0000 -1421.4824 -1744.6776 329585.6008 -1421.4824 -1744.6776 LINE MINIMIZER BRACKET: DX 0.000116667 4.12976e-06 DU -98.2261 0.0412294 DUDX -1.68703e+06 -19400.2 40546.8 PRESSURE: 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180.804 -1165.61 GPRESSURE: 119 -2075.51 -206.086 -190.198 -274.521 -2300 128.961 -263.234 211.977 -1579.37 ENERGY: 119 2245.4119 6028.2719 6582.4519 53.2622 -73135.9061 -874.4068 0.0000 0.0000 0.0000 -59100.9150 0.0000 -59100.9150 -59100.9150 0.0000 -1492.5358 -1984.9560 329585.6008 -1492.5358 -1984.9560 PRESSURE: 120 -1640.19 -243.709 -167.428 -243.709 -1786.9 227.334 -167.428 227.334 -1200.92 GPRESSURE: 120 -2122.21 -144.802 -170.662 -221.919 -2324.05 181.481 -243.571 261.586 -1619.58 Info: Benchmark time: 1 CPUs 0.407423 s/step 4.71554 days/ns 2547.23 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 2300.0545 5982.5619 6575.1916 45.3694 -73310.1096 -882.6122 0.0000 0.0000 0.0000 -59289.5445 0.0000 -59289.5445 -59289.5445 0.0000 -1542.6703 -2021.9457 329585.6008 -1542.6703 -2021.9457 PRESSURE: 121 -1807.62 137.254 -130.698 137.254 -1174.05 490.4 -130.698 490.4 -1502.77 GPRESSURE: 121 -1929.86 723.786 -95.1918 380.476 4.09144 767.497 -262.05 603.988 -1492.08 ENERGY: 121 3073.3672 6320.1453 6580.0347 46.2774 -73657.1668 -187.3390 0.0000 0.0000 0.0000 -57824.6811 0.0000 -57824.6811 -57824.6811 0.0000 -1494.8135 -1139.2825 329585.6008 -1494.8135 -1139.2825 LINE MINIMIZER BRACKET: DX 0.000442145 0.000884289 DU -188.63 1464.86 DUDX -994115 152488 3.68926e+06 PRESSURE: 122 -1632.38 -249.926 -173.67 -249.926 -1778.03 218.055 -173.67 218.055 -1191.49 GPRESSURE: 122 -2118.49 -157.972 -172.864 -232.772 -2336.8 170.431 -245.57 250.8 -1617.16 ENERGY: 122 2281.2079 5979.7027 6575.5221 46.1253 -73287.1900 -889.1867 0.0000 0.0000 0.0000 -59293.8187 0.0000 -59293.8187 -59293.8187 0.0000 -1533.9654 -2024.1501 329585.6008 -1533.9654 -2024.1501 LINE MINIMIZER BRACKET: DX 0.000383933 5.82113e-05 DU -192.904 4.27415 DUDX -994115 -4513.3 152488 PRESSURE: 123 -1633.1 -249.357 -173.049 -249.357 -1778.98 218.935 -173.049 218.935 -1192.36 GPRESSURE: 123 -2118.9 -156.753 -172.658 -231.76 -2335.8 171.464 -245.377 251.813 -1617.44 ENERGY: 123 2282.9308 5979.8708 6575.4808 46.0456 -73289.4780 -888.6470 0.0000 0.0000 0.0000 -59293.7970 0.0000 -59293.7970 -59293.7970 0.0000 -1534.8132 -2024.0466 329585.6008 -1534.8132 -2024.0466 LINE MINIMIZER BRACKET: DX 0.000383933 5.82113e-06 DU -192.904 0.0216708 DUDX -994115 -4513.3 11038.9 PRESSURE: 124 -1632.57 -249.768 -173.498 -249.768 -1778.29 218.303 -173.498 218.303 -1191.73 GPRESSURE: 124 -2118.6 -157.637 -172.806 -232.492 -2336.53 170.72 -245.515 251.083 -1617.24 ENERGY: 124 2281.6764 5979.7461 6575.5106 46.1034 -73287.8154 -889.0413 0.0000 0.0000 0.0000 -59293.8202 0.0000 -59293.8202 -59293.8202 0.0000 -1534.1955 -2024.1225 329585.6008 -1534.1955 -2024.1225 LINE MINIMIZER BRACKET: DX 1.59496e-06 4.22617e-06 DU -0.00153452 0.0232054 DUDX -4513.3 -255.393 11038.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.10426e+06 TO 2104.26 PRESSURE: 125 -2257.99 -301.292 -196.906 -301.292 -2542.49 218.611 -196.906 218.611 -1828.17 GPRESSURE: 125 -2334.62 -240.504 -224.546 -290.723 -2691.05 151.855 -279.95 214.485 -1796.59 ENERGY: 125 2267.6480 5875.7207 6561.9405 41.5074 -73625.0591 -1037.9183 0.0000 0.0000 0.0000 -59916.1608 0.0000 -59916.1608 -59916.1608 0.0000 -2209.5500 -2274.0872 329585.6008 -2209.5500 -2274.0872 PRESSURE: 126 -2931.12 -321.36 -210.852 -321.36 -3254.57 253.386 -210.852 253.386 -2520.22 GPRESSURE: 126 -2507.41 -262.632 -265.548 -299.377 -2839.47 178.461 -299.652 236.375 -1945.52 ENERGY: 126 2455.3079 5868.0596 6553.3790 41.5962 -73962.7300 -1088.2808 0.0000 0.0000 0.0000 -60132.6681 0.0000 -60132.6681 -60132.6681 0.0000 -2901.9718 -2430.8009 329585.6008 -2901.9718 -2430.8009 PRESSURE: 127 -4441.99 -375.023 -230.618 -375.023 -4774.61 346.232 -230.618 346.232 -4091.53 GPRESSURE: 127 -2756.43 -311.454 -335.057 -341.472 -2961.43 252.932 -324.472 294.426 -2174.51 ENERGY: 127 3479.9845 6129.0864 6551.4513 57.2535 -74639.8829 -1003.9179 0.0000 0.0000 0.0000 -59426.0251 0.0000 -59426.0251 -59426.0251 0.0000 -4436.0421 -2630.7903 329585.6008 -4436.0421 -2630.7903 LINE MINIMIZER BRACKET: DX 0.000433088 0.000866175 DU -216.507 706.643 DUDX -935138 -69423.3 1.73745e+06 PRESSURE: 128 -3072.64 -325.044 -213.361 -325.044 -3401.05 261.451 -213.361 261.451 -2666.55 GPRESSURE: 128 -2538.58 -265.909 -273.441 -300.81 -2862.72 185.052 -303.207 241.91 -1973.27 ENERGY: 128 2518.0837 5877.9054 6552.2896 42.1928 -74030.3637 -1091.3553 0.0000 0.0000 0.0000 -60131.2474 0.0000 -60131.2474 -60131.2474 0.0000 -3046.7454 -2458.1903 329585.6008 -3046.7454 -2458.1903 LINE MINIMIZER BRACKET: DX 0.000433088 8.66175e-05 DU -216.507 1.42069 DUDX -935138 -69423.3 103176 PRESSURE: 129 -2988.06 -322.838 -211.868 -322.838 -3313.61 256.597 -211.868 256.597 -2579 GPRESSURE: 129 -2520.14 -263.965 -268.745 -299.934 -2849.08 181.073 -301.097 238.571 -1956.74 ENERGY: 129 2479.6652 5871.5890 6552.9134 41.8137 -73990.0493 -1089.7935 0.0000 0.0000 0.0000 -60133.8614 0.0000 -60133.8614 -60133.8614 0.0000 -2960.2252 -2441.9855 329585.6008 -2960.2252 -2441.9855 LINE MINIMIZER BRACKET: DX 3.50321e-05 5.15854e-05 DU -1.19337 2.61407 DUDX -69423.3 275.145 103176 LINE MINIMIZER REDUCING GRADIENT FROM 1.66701e+06 TO 1667.01 PRESSURE: 130 -3254.01 -332.39 -195.969 -332.39 -3633.65 214.371 -195.969 214.371 -2804.46 GPRESSURE: 130 -2667.49 -266.583 -231.763 -299.763 -3026.28 166.561 -255.729 209.929 -2050.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 2419.5828 5681.0580 6539.7175 39.0943 -74195.2798 -1162.5385 0.0000 0.0000 0.0000 -60678.3658 0.0000 -60678.3658 -60678.3658 0.0000 -3230.7089 -2581.2772 329585.6008 -3230.7089 -2581.2772 PRESSURE: 131 -3565.03 -336.38 -186.327 -336.38 -3998.4 176.001 -186.327 176.001 -3054.86 GPRESSURE: 131 -2798.36 -261.287 -204.413 -292.676 -3189.54 150.558 -223.379 179.229 -2092.83 ENERGY: 131 2479.4818 5566.6915 6530.9720 38.8629 -74400.5937 -1189.1384 0.0000 0.0000 0.0000 -60973.7238 0.0000 -60973.7238 -60973.7238 0.0000 -3539.4305 -2693.5753 329585.6008 -3539.4305 -2693.5753 PRESSURE: 132 -4310.11 -363.935 -153.996 -363.935 -4789.16 -33.5074 -153.996 -33.5074 -3209.88 GPRESSURE: 132 -3023.53 -272.604 -25.9422 -182.24 -3336.7 -506.784 -360.617 -162.784 -659.68 ENERGY: 132 2955.3373 5572.1070 6528.0749 46.9016 -74810.9559 -906.1735 0.0000 0.0000 0.0000 -60614.7086 0.0000 -60614.7086 -60614.7086 0.0000 -4103.0507 -2339.9710 329585.6008 -4103.0507 -2339.9710 LINE MINIMIZER BRACKET: DX 0.000418951 0.000837902 DU -295.358 359.015 DUDX -1.00341e+06 -400328 1.86673e+06 PRESSURE: 133 -3731.29 -337.899 -183.552 -337.899 -4190.4 156.851 -183.552 156.851 -3174.22 GPRESSURE: 133 -2855.96 -257.392 -192.917 -286.358 -3261.76 133.503 -214.048 158.94 -2071.38 ENERGY: 133 2550.6498 5539.0192 6528.5767 39.7039 -74499.6840 -1181.4150 0.0000 0.0000 0.0000 -61023.1494 0.0000 -61023.1494 -61023.1494 0.0000 -3698.6355 -2729.6970 329585.6008 -3698.6355 -2729.6970 LINE MINIMIZER BRACKET: DX 0.000202363 0.000635539 DU -49.4255 408.441 DUDX -400328 -83950.7 1.86673e+06 PRESSURE: 134 -3785.65 -338.472 -182.87 -338.472 -4252.43 150.174 -182.87 150.174 -3209.36 GPRESSURE: 134 -2873.35 -256.158 -189.094 -283.662 -3282.86 124.353 -212.605 150.688 -2053.17 ENERGY: 134 2578.6791 5534.0758 6528.0678 40.1036 -74530.8152 -1175.2021 0.0000 0.0000 0.0000 -61025.0910 0.0000 -61025.0910 -61025.0910 0.0000 -3749.1483 -2736.4598 329585.6008 -3749.1483 -2736.4598 LINE MINIMIZER BRACKET: DX 6.35539e-05 0.000571985 DU -1.9416 410.382 DUDX -83950.7 23269.4 1.86673e+06 PRESSURE: 135 -3773.8 -338.348 -183 -338.348 -4238.94 151.67 -183 151.67 -3201.91 GPRESSURE: 135 -2869.6 -256.427 -189.932 -284.291 -3278.36 126.571 -212.823 152.59 -2057.73 ENERGY: 135 2572.3891 5534.9918 6528.1682 40.0116 -74524.0713 -1176.7265 0.0000 0.0000 0.0000 -61025.2371 0.0000 -61025.2371 -61025.2371 0.0000 -3738.2157 -2735.2328 329585.6008 -3738.2157 -2735.2328 LINE MINIMIZER BRACKET: DX 4.98149e-05 1.3739e-05 DU -2.08774 0.146144 DUDX -83950.7 -355.531 23269.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.73723e+06 TO 1737.23 PRESSURE: 136 -3617.04 -339.053 -144.858 -339.053 -3988.94 91.4682 -144.858 91.4682 -2881.35 GPRESSURE: 136 -3005.36 -266.944 -130.783 -278.193 -3328.55 -14.0706 -198.854 59.0115 -1891.55 ENERGY: 136 2410.8386 5368.8208 6519.8654 37.1408 -74579.1486 -1170.6817 0.0000 0.0000 0.0000 -61413.1647 0.0000 -61413.1647 -61413.1647 0.0000 -3495.7783 -2741.8243 329585.6008 -3495.7783 -2741.8243 PRESSURE: 137 -3491.28 -345.353 -79.208 -345.353 -3731.53 -32.2727 -79.208 -32.2727 -2388.64 GPRESSURE: 137 -3130.8 -293.664 62.907 -223.596 -3285.58 -470.047 -250.599 -162.246 -978.856 ENERGY: 137 2342.0680 5287.4497 6515.0180 36.2804 -74634.3109 -1016.0044 0.0000 0.0000 0.0000 -61469.4992 0.0000 -61469.4992 -61469.4992 0.0000 -3203.8190 -2465.0771 329585.6008 -3203.8190 -2465.0771 PRESSURE: 138 -2541 -1109.03 2248.36 -1109.03 -2227.14 -2872.93 2248.36 -2872.93 5793.31 GPRESSURE: 138 -3967.92 -1930.02 11308.6 1106.86 -978.843 -14290.2 -3032.97 -5957.52 35140.4 ENERGY: 138 2513.6486 5395.1280 6510.7923 47.5932 -74744.0541 3070.1662 0.0000 0.0000 0.0000 -57206.7258 0.0000 -57206.7258 -57206.7258 0.0000 341.7228 10064.5522 329585.6008 341.7228 10064.5522 LINE MINIMIZER BRACKET: DX 0.000366256 0.000732513 DU -56.3345 4262.77 DUDX -672882 500159 2.03892e+07 PRESSURE: 139 -3537.44 -340.376 -112.304 -340.376 -3835.45 31.7766 -112.304 31.7766 -2619.6 GPRESSURE: 139 -3083.39 -278.273 -47.3768 -254.515 -3320.98 -217.817 -215.735 -46.3642 -1503.5 ENERGY: 139 2357.1873 5308.0814 6516.6106 36.2892 -74613.2617 -1103.8944 0.0000 0.0000 0.0000 -61498.9877 0.0000 -61498.9877 -61498.9877 0.0000 -3330.8309 -2635.9564 329585.6008 -3330.8309 -2635.9564 LINE MINIMIZER BRACKET: DX 0.000226199 0.000140057 DU -85.823 29.4884 DUDX -672882 -48539.6 500159 PRESSURE: 140 -3532.79 -340.651 -109.648 -340.651 -3825.54 26.6711 -109.648 26.6711 -2599.74 GPRESSURE: 140 -3088.12 -279.381 -39.2712 -252.151 -3318.8 -237.058 -218.086 -55.5557 -1464.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 2355.0427 5305.4265 6516.4389 36.2682 -74615.3669 -1097.1475 0.0000 0.0000 0.0000 -61499.3380 0.0000 -61499.3380 -61499.3380 0.0000 -3319.3554 -2623.7841 329585.6008 -3319.3554 -2623.7841 LINE MINIMIZER BRACKET: DX 1.40057e-05 0.000126051 DU -0.350357 29.8388 DUDX -48539.6 -1231.99 500159 LINE MINIMIZER REDUCING GRADIENT FROM 6.5404e+06 TO 6540.4 PRESSURE: 141 -3194.53 -273.567 -135.084 -273.567 -3455.38 126.198 -135.084 126.198 -2601.9 GPRESSURE: 141 -3265.91 -252.639 -98.8916 -265.056 -3513.91 136.011 -95.401 148.404 -2655.7 ENERGY: 141 2297.8432 5272.6057 6511.2490 47.9839 -74680.0425 -1306.2465 0.0000 0.0000 0.0000 -61856.6073 0.0000 -61856.6073 -61856.6073 0.0000 -3083.9360 -3145.1730 329585.6008 -3083.9360 -3145.1730 PRESSURE: 142 -2912.82 -216.493 -108.411 -216.493 -3179.42 136.636 -108.411 136.636 -2425.08 GPRESSURE: 142 -3353.58 -229.48 -81.4761 -204.128 -3595.31 148.055 -63.037 148.349 -2857.87 ENERGY: 142 2486.9583 5503.3025 6513.3225 125.0957 -74739.0876 -1227.8544 0.0000 0.0000 0.0000 -61338.2629 0.0000 -61338.2629 -61338.2629 0.0000 -2839.1083 -3268.9196 329585.6008 -2839.1083 -3268.9196 LINE MINIMIZER BRACKET: DX 0.000370981 0.000370981 DU -357.269 518.344 DUDX -6.5404e+06 875853 1.36723e+06 PRESSURE: 143 -3269.17 -287.466 -135.717 -287.466 -3542.28 123.948 -135.717 123.948 -2670.11 GPRESSURE: 143 -3226.88 -255.557 -107.894 -273.16 -3490.6 136.151 -104.987 148.955 -2604.74 ENERGY: 143 2263.1440 5251.5725 6511.0918 41.4847 -74665.4052 -1307.5417 0.0000 0.0000 0.0000 -61905.6539 0.0000 -61905.6539 -61905.6539 0.0000 -3160.5208 -3107.4057 329585.6008 -3160.5208 -3107.4057 LINE MINIMIZER BRACKET: DX 0.000282633 8.83479e-05 DU -406.316 49.0466 DUDX -6.5404e+06 225613 875853 PRESSURE: 144 -3293.71 -291.73 -135.537 -291.73 -3572.1 123.914 -135.537 123.914 -2694.29 GPRESSURE: 144 -3213.55 -256.26 -110.516 -275.176 -3482.85 136.182 -107.982 149.123 -2586.72 ENERGY: 144 2257.7883 5248.8723 6511.2685 40.1056 -74660.7092 -1306.3152 0.0000 0.0000 0.0000 -61908.9897 0.0000 -61908.9897 -61908.9897 0.0000 -3186.7008 -3094.3728 329585.6008 -3186.7008 -3094.3728 LINE MINIMIZER BRACKET: DX 0.00025437 2.82633e-05 DU -409.652 3.33579 DUDX -6.5404e+06 6026.05 225613 LINE MINIMIZER REDUCING GRADIENT FROM 1.26386e+06 TO 1263.86 PRESSURE: 145 -3270.73 -281.685 -151.194 -281.685 -3607.37 108.808 -151.194 108.808 -2671.06 GPRESSURE: 145 -3270.77 -261.041 -139.888 -286.014 -3583.08 108.803 -134.847 123.312 -2638.87 ENERGY: 145 2157.2358 5140.7668 6503.6574 34.2017 -74727.8806 -1365.6405 0.0000 0.0000 0.0000 -62257.6594 0.0000 -62257.6594 -62257.6594 0.0000 -3183.0512 -3164.2418 329585.6008 -3183.0512 -3164.2418 PRESSURE: 146 -3252.6 -265.914 -168.802 -265.914 -3648.4 101.331 -168.802 101.331 -2661.19 GPRESSURE: 146 -3309.99 -259.315 -169.923 -284.772 -3672.66 88.2309 -167.163 100.617 -2687.11 ENERGY: 146 2147.0937 5064.3124 6497.7562 30.7226 -74795.1293 -1401.9094 0.0000 0.0000 0.0000 -62457.1537 0.0000 -62457.1537 -62457.1537 0.0000 -3187.3942 -3223.2535 329585.6008 -3187.3942 -3223.2535 PRESSURE: 147 -3245.01 -227.443 -200.613 -227.443 -3780.11 102.748 -200.613 102.748 -2695.32 GPRESSURE: 147 -3359.5 -250.632 -226.115 -271.959 -3855.46 58.1121 -229.976 61.3496 -2785.77 ENERGY: 147 2385.8515 5014.5509 6490.9438 29.2958 -74929.5943 -1430.0559 0.0000 0.0000 0.0000 -62439.0083 0.0000 -62439.0083 -62439.0083 0.0000 -3240.1439 -3333.5760 329585.6008 -3240.1439 -3333.5760 LINE MINIMIZER BRACKET: DX 0.000338456 0.000676912 DU -199.494 18.1455 DUDX -804412 -378533 424143 PRESSURE: 148 -3243.8 -248.626 -184.548 -248.626 -3700.08 99.8907 -184.548 99.8907 -2667.75 GPRESSURE: 148 -3337.02 -255.416 -197.029 -279.288 -3755.75 72.9555 -197.554 81.7031 -2732.23 ENERGY: 148 2216.6503 5023.3529 6493.7353 29.2332 -74857.9456 -1421.3293 0.0000 0.0000 0.0000 -62516.3032 0.0000 -62516.3032 -62516.3032 0.0000 -3203.8771 -3274.9974 329585.6008 -3203.8771 -3274.9974 LINE MINIMIZER BRACKET: DX 0.000316073 0.000360839 DU -59.1495 77.2949 DUDX -378533 2044.47 424143 PRESSURE: 149 -3244.27 -250.425 -183.024 -250.425 -3694.18 99.835 -183.024 99.835 -2666.33 GPRESSURE: 149 -3334.63 -255.846 -194.369 -279.919 -3747.3 74.3569 -194.56 83.5221 -2727.63 ENERGY: 149 2206.3383 5026.0777 6494.0728 29.3138 -74851.6492 -1419.9159 0.0000 0.0000 0.0000 -62515.7625 0.0000 -62515.7625 -62515.7625 0.0000 -3201.5921 -3269.8545 329585.6008 -3201.5921 -3269.8545 LINE MINIMIZER BRACKET: DX 3.16073e-05 0.000360839 DU -0.540718 77.2949 DUDX -35473.2 2044.47 424143 PRESSURE: 150 -3243.84 -248.807 -184.402 -248.807 -3699.49 99.8939 -184.402 99.8939 -2667.6 GPRESSURE: 150 -3336.78 -255.459 -196.768 -279.351 -3754.91 73.105 -197.26 81.8953 -2731.77 TIMING: 150 CPU: 62.6958, 0.406735/step Wall: 62.6958, 0.406735/step, 0.43498 hours remaining, 2547.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 2215.5859 5023.6115 6493.7684 29.2406 -74857.3178 -1421.1929 0.0000 0.0000 0.0000 -62516.3043 0.0000 -62516.3043 -62516.3043 0.0000 -3203.6442 -3274.4854 329585.6008 -3203.6442 -3274.4854 LINE MINIMIZER BRACKET: DX 2.84466e-05 3.16073e-06 DU -0.541796 0.00107837 DUDX -35473.2 -1702.69 2044.47 LINE MINIMIZER REDUCING GRADIENT FROM 1.20054e+06 TO 1200.54 PRESSURE: 151 -3306.74 -250.828 -185.866 -250.828 -3711.16 99.6831 -185.866 99.6831 -2732.44 GPRESSURE: 151 -3361.46 -262.649 -200.338 -281.507 -3736.81 79.7342 -202.736 81.8529 -2764.22 ENERGY: 151 2161.0836 4948.4733 6488.5818 28.8227 -74938.4930 -1444.4168 0.0000 0.0000 0.0000 -62755.9484 0.0000 -62755.9484 -62755.9484 0.0000 -3250.1137 -3287.4983 329585.6008 -3250.1137 -3287.4983 PRESSURE: 152 -3374.93 -251.217 -188.378 -251.217 -3741.79 97.4113 -188.378 97.4113 -2804.75 GPRESSURE: 152 -3383.2 -268.342 -204.016 -281.683 -3728.16 84.5874 -208.785 80.1621 -2797.07 ENERGY: 152 2150.1386 4889.9534 6484.1303 28.8317 -75019.9069 -1462.1463 0.0000 0.0000 0.0000 -62928.9993 0.0000 -62928.9993 -62928.9993 0.0000 -3307.1576 -3302.8060 329585.6008 -3307.1576 -3302.8060 PRESSURE: 153 -3528.94 -248.075 -196.715 -248.075 -3861.6 86.4114 -196.715 86.4114 -2973.24 GPRESSURE: 153 -3419.94 -276.319 -211.377 -277.767 -3740.68 89.0216 -222.217 71.7423 -2866.22 ENERGY: 153 2259.1899 4822.1505 6477.4048 30.0653 -75183.6459 -1482.6603 0.0000 0.0000 0.0000 -63077.4957 0.0000 -63077.4957 -63077.4957 0.0000 -3454.5932 -3342.2796 329585.6008 -3454.5932 -3342.2796 PRESSURE: 154 -3903.47 -225.596 -229.757 -225.596 -4335.66 33.3612 -229.757 33.3612 -3400.28 GPRESSURE: 154 -3459.69 -278.166 -224.907 -254.292 -3882.28 74.9852 -257.762 27.9508 -3017.8 ENERGY: 154 3001.8842 4878.2792 6471.8862 37.5666 -75513.4462 -1461.7058 0.0000 0.0000 0.0000 -62585.5358 0.0000 -62585.5358 -62585.5358 0.0000 -3879.7989 -3453.2560 329585.6008 -3879.7989 -3453.2560 LINE MINIMIZER BRACKET: DX 0.000472399 0.000944798 DU -148.496 491.96 DUDX -592804 -35884.7 1.08015e+06 PRESSURE: 155 -3562.43 -246.893 -198.926 -246.893 -3894.92 83.1174 -198.926 83.1174 -3010.61 GPRESSURE: 155 -3426.07 -277.448 -212.794 -276.435 -3747.89 89.059 -225.098 69.1904 -2880.56 ENERGY: 155 2301.9850 4816.3675 6476.3977 30.5051 -75216.4146 -1484.4221 0.0000 0.0000 0.0000 -63075.5813 0.0000 -63075.5813 -63075.5813 0.0000 -3489.3215 -3351.5077 329585.6008 -3489.3215 -3351.5077 LINE MINIMIZER BRACKET: DX 0.000472399 9.44798e-05 DU -148.496 1.9144 DUDX -592804 -35884.7 75257.9 PRESSURE: 156 -3539.54 -247.744 -197.397 -247.744 -3871.9 85.4032 -197.397 85.4032 -2985 GPRESSURE: 156 -3421.94 -276.724 -211.828 -277.387 -3742.81 89.0675 -223.126 70.9649 -2870.73 ENERGY: 156 2272.1042 4820.0231 6477.0711 30.1988 -75194.0986 -1483.3090 0.0000 0.0000 0.0000 -63078.0103 0.0000 -63078.0103 -63078.0103 0.0000 -3465.4803 -3345.1596 329585.6008 -3465.4803 -3345.1596 LINE MINIMIZER BRACKET: DX 3.01919e-05 6.42879e-05 DU -0.514594 2.42899 DUDX -35884.7 -366.557 75257.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.22483e+06 TO 1224.83 PRESSURE: 157 -3569.24 -267.289 -191.979 -267.289 -3924.22 25.2331 -191.979 25.2331 -3055.47 GPRESSURE: 157 -3415.2 -299.773 -188.099 -282.366 -3770.67 44.4361 -216.227 15.0182 -2896.99 ENERGY: 157 2156.9810 4691.5141 6467.8469 30.7938 -75330.1652 -1510.5026 0.0000 0.0000 0.0000 -63493.5320 0.0000 -63493.5320 -63493.5320 0.0000 -3516.3092 -3360.9533 329585.6008 -3516.3092 -3360.9533 PRESSURE: 158 -3634.26 -290.075 -193.605 -290.075 -4037.93 -34.3186 -193.605 -34.3186 -3162.51 GPRESSURE: 158 -3408.55 -325.726 -167.287 -289.828 -3816.53 0.157124 -213.894 -40.3361 -2925.46 ENERGY: 158 2159.1231 4628.2918 6460.6345 32.8552 -75466.8592 -1523.4106 0.0000 0.0000 0.0000 -63709.3652 0.0000 -63709.3652 -63709.3652 0.0000 -3611.5651 -3383.5138 329585.6008 -3611.5651 -3383.5138 PRESSURE: 159 -3866.11 -340.697 -222.384 -340.697 -4433.43 -150.005 -222.384 -150.005 -3487.89 GPRESSURE: 159 -3386.89 -386.445 -139.209 -301.39 -3927.15 -77.903 -227.048 -142.262 -2991.05 ENERGY: 159 2537.0018 4697.1649 6452.2906 41.0163 -75741.5689 -1497.8025 0.0000 0.0000 0.0000 -63511.8977 0.0000 -63511.8977 -63511.8977 0.0000 -3929.1439 -3435.0286 329585.6008 -3929.1439 -3435.0286 LINE MINIMIZER BRACKET: DX 0.000419472 0.000838945 DU -215.833 197.467 DUDX -754296 -271444 764426 PRESSURE: 160 -3683.27 -303.186 -197.764 -303.186 -4123.32 -66.0658 -197.764 -66.0658 -3235.13 GPRESSURE: 160 -3404.34 -340.724 -157.785 -294.194 -3846.98 -23.0258 -215.057 -69.5405 -2942.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 2210.2249 4621.3913 6457.5968 34.5148 -75540.2073 -1524.1205 0.0000 0.0000 0.0000 -63740.6001 0.0000 -63740.6001 -63740.6001 0.0000 -3680.5729 -3397.7746 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-3682.6422 -3398.1882 LINE MINIMIZER BRACKET: DX 6.14282e-06 5.52854e-05 DU -0.0194312 1.93704 DUDX -5628.53 1725.72 68138.7 PRESSURE: 163 -3684.49 -303.485 -197.888 -303.485 -4125.43 -66.7765 -197.888 -66.7765 -3236.91 GPRESSURE: 163 -3404.24 -341.07 -157.587 -294.289 -3847.69 -23.5366 -215.106 -70.1895 -2942.41 ENERGY: 163 2211.7866 4621.4516 6457.5351 34.5565 -75541.8649 -1524.0826 0.0000 0.0000 0.0000 -63740.6176 0.0000 -63740.6176 -63740.6176 0.0000 -3682.2742 -3398.1133 329585.6008 -3682.2742 -3398.1133 LINE MINIMIZER BRACKET: DX 1.08416e-06 5.52854e-05 DU -0.00195663 1.93704 DUDX 427.511 1725.72 68138.7 PRESSURE: 164 -3684.75 -303.548 -197.912 -303.548 -4125.89 -66.9309 -197.912 -66.9309 -3237.29 GPRESSURE: 164 -3404.22 -341.142 -157.542 -294.308 -3847.85 -23.6479 -215.115 -70.3303 -2942.49 ENERGY: 164 2212.1237 4621.4658 6457.5219 34.5655 -75542.2224 -1524.0741 0.0000 0.0000 0.0000 -63740.6195 0.0000 -63740.6195 -63740.6195 0.0000 -3682.6422 -3398.1882 329585.6008 -3682.6422 -3398.1882 LINE MINIMIZER REDUCING GRADIENT FROM 826503 TO 826.503 PRESSURE: 165 -3588.15 -282.648 -219.24 -282.648 -3993.77 -30.5611 -219.24 -30.5611 -3128.82 GPRESSURE: 165 -3486.42 -331.1 -191.373 -261.465 -3883.97 9.27725 -248.084 -45.5593 -2997.72 ENERGY: 165 2089.1558 4518.4838 6447.1787 32.1179 -75586.7940 -1548.7947 0.0000 0.0000 0.0000 -64048.6525 0.0000 -64048.6525 -64048.6525 0.0000 -3570.2490 -3456.0376 329585.6008 -3570.2490 -3456.0376 PRESSURE: 166 -3518.62 -258.357 -247.513 -258.357 -3887.71 8.69048 -247.513 8.69048 -3044.12 GPRESSURE: 166 -3565.05 -319.478 -227.621 -222.794 -3903.79 51.7428 -284.061 -11.3258 -3050.77 ENERGY: 166 2050.6795 4457.1515 6438.4047 30.7299 -75631.8170 -1557.1067 0.0000 0.0000 0.0000 -64211.9581 0.0000 -64211.9581 -64211.9581 0.0000 -3483.4836 -3506.5360 329585.6008 -3483.4836 -3506.5360 PRESSURE: 167 -3462.98 -197.567 -326.954 -197.567 -3580.63 128.515 -326.954 128.515 -2934.66 GPRESSURE: 167 -3714.76 -291.85 -310.643 -21.86 -3440.12 279.608 -356.354 172.249 -3118.45 ENERGY: 167 2235.0404 4459.7252 6425.3936 31.0740 -75723.3339 -1451.9048 0.0000 0.0000 0.0000 -64024.0056 0.0000 -64024.0056 -64024.0056 0.0000 -3326.0906 -3424.4435 329585.6008 -3326.0906 -3424.4435 LINE MINIMIZER BRACKET: DX 0.000458064 0.000916128 DU -163.306 187.952 DUDX -516836 -192183 717728 PRESSURE: 168 -3494.91 -245.408 -263.79 -245.408 -3839.84 29.9898 -263.79 29.9898 -3011.33 GPRESSURE: 168 -3602.33 -313.808 -246.328 -198.563 -3892.65 79.6426 -302.424 11.9426 -3074.45 ENERGY: 168 2062.9367 4442.4954 6434.7084 30.4329 -75653.7888 -1552.7598 0.0000 0.0000 0.0000 -64235.9752 0.0000 -64235.9752 -64235.9752 0.0000 -3448.6950 -3523.1414 329585.6008 -3448.6950 -3523.1414 LINE MINIMIZER BRACKET: DX 0.000221552 0.000694576 DU -24.0171 211.97 DUDX -192183 -22280.7 717728 PRESSURE: 169 -3488.81 -241.221 -269.335 -241.221 -3824.2 37.2365 -269.335 37.2365 -3002 GPRESSURE: 169 -3613.92 -312.1 -252.455 -189.579 -3883.47 90.1588 -308.334 20.755 -3081.32 ENERGY: 169 2070.9772 4439.9139 6433.6220 30.3898 -75660.6975 -1549.7850 0.0000 0.0000 0.0000 -64235.5794 0.0000 -64235.5794 -64235.5794 0.0000 -3438.3354 -3526.2399 329585.6008 -3438.3354 -3526.2399 LINE MINIMIZER BRACKET: DX 0.000221552 6.94576e-05 DU -24.0171 0.395739 DUDX -192183 -22280.7 34114.2 PRESSURE: 170 -3492.41 -243.757 -265.991 -243.757 -3833.74 32.84 -265.991 32.84 -3007.54 GPRESSURE: 170 -3606.95 -313.132 -248.768 -195.095 -3889.47 83.7093 -304.788 15.3501 -3077.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 2065.8971 4441.3524 6434.2717 30.4129 -75656.5495 -1551.6821 0.0000 0.0000 0.0000 -64236.2974 0.0000 -64236.2974 -64236.2974 0.0000 -3444.5641 -3524.5404 329585.6008 -3444.5641 -3524.5404 LINE MINIMIZER BRACKET: DX 2.76565e-05 4.1801e-05 DU -0.32227 0.71801 DUDX -22280.7 -46.5716 34114.2 LINE MINIMIZER REDUCING GRADIENT FROM 768170 TO 768.17 PRESSURE: 171 -3536.24 -242.529 -248.758 -242.529 -3834.73 20.1986 -248.758 20.1986 -2998.29 GPRESSURE: 171 -3674.94 -321.915 -229.276 -206.393 -3949.35 65.7069 -288.625 6.03503 -3125.56 ENERGY: 171 1996.4800 4370.5195 6425.8077 29.1080 -75740.0106 -1573.8630 0.0000 0.0000 0.0000 -64491.9584 0.0000 -64491.9584 -64491.9584 0.0000 -3456.4189 -3583.2816 329585.6008 -3456.4189 -3583.2816 PRESSURE: 172 -3600.09 -239.413 -238.057 -239.413 -3869.5 17.1938 -238.057 17.1938 -3012.36 GPRESSURE: 172 -3738.92 -331.61 -213.529 -219.987 -4016.36 56.2656 -276.891 5.54666 -3173.95 ENERGY: 172 2005.1623 4329.0190 6418.3894 28.8519 -75823.8975 -1585.7547 0.0000 0.0000 0.0000 -64628.2296 0.0000 -64628.2296 -64628.2296 0.0000 -3493.9864 -3643.0788 329585.6008 -3493.9864 -3643.0788 PRESSURE: 173 -3784.61 -230.002 -236.836 -230.002 -4042.92 45.285 -236.836 45.285 -3114.68 GPRESSURE: 173 -3854.68 -357.34 -195.102 -254.319 -4169.34 67.4097 -266.565 36.2495 -3272.1 ENERGY: 173 2256.6855 4337.3291 6406.8278 31.3853 -75993.4710 -1579.2223 0.0000 0.0000 0.0000 -64540.4655 0.0000 -64540.4655 -64540.4655 0.0000 -3647.4026 -3765.3751 329585.6008 -3647.4026 -3765.3751 LINE MINIMIZER BRACKET: DX 0.000409972 0.000819944 DU -136.271 87.7641 DUDX -478352 -186385 400489 PRESSURE: 174 -3650.79 -236.654 -234.675 -236.654 -3909.57 20.9937 -234.675 20.9937 -3034.01 GPRESSURE: 174 -3777.67 -338.582 -205.625 -229.759 -4062.48 55.2746 -271.611 10.5085 -3204.94 ENERGY: 174 2051.2718 4318.3295 6414.2559 29.2208 -75877.5263 -1588.0849 0.0000 0.0000 0.0000 -64652.5333 0.0000 -64652.5333 -64652.5333 0.0000 -3531.4599 -3681.6939 329585.6008 -3531.4599 -3681.6939 LINE MINIMIZER BRACKET: DX 0.000260419 0.000559525 DU -24.3037 112.068 DUDX -186385 -84.8433 400489 LINE MINIMIZER REDUCING GRADIENT FROM 746983 TO 746.983 PRESSURE: 175 -3844.15 -233.631 -240.39 -233.631 -4102.92 31.6329 -240.39 31.6329 -3207.94 GPRESSURE: 175 -3854.39 -333.169 -196.518 -229.806 -4176.46 49.3359 -257.204 7.21888 -3278.62 ENERGY: 175 2054.6723 4251.5927 6406.9565 29.4352 -76007.3055 -1616.1510 0.0000 0.0000 0.0000 -64880.7998 0.0000 -64880.7998 -64880.7998 0.0000 -3718.3379 -3769.8238 329585.6008 -3718.3379 -3769.8238 PRESSURE: 176 -4059.91 -223.685 -249.555 -223.685 -4323.09 48.3156 -249.555 48.3156 -3401.83 GPRESSURE: 176 -3932.57 -322.91 -188.369 -223.628 -4286.03 50.5668 -246.292 12.3784 -3346.78 ENERGY: 176 2129.2634 4214.1633 6400.9142 31.0395 -76138.0787 -1632.2371 0.0000 0.0000 0.0000 -64994.9354 0.0000 -64994.9354 -64994.9354 0.0000 -3928.2757 -3855.1256 329585.6008 -3928.2757 -3855.1256 PRESSURE: 177 -4560.48 -185.514 -276.937 -185.514 -4849.82 99.3096 -276.937 99.3096 -3854.68 GPRESSURE: 177 -4096.16 -290.692 -175.293 -196.142 -4504.86 69.0295 -232.109 40.1672 -3474.36 ENERGY: 177 2498.7125 4230.0015 6392.1006 39.8362 -76402.4377 -1633.1820 0.0000 0.0000 0.0000 -64874.9689 0.0000 -64874.9689 -64874.9689 0.0000 -4421.6592 -4025.1276 329585.6008 -4421.6592 -4025.1276 LINE MINIMIZER BRACKET: DX 0.000381453 0.000762906 DU -114.136 119.967 DUDX -449347 -148341 465951 PRESSURE: 178 -4172.79 -216.61 -255.149 -216.61 -4440.04 58.5981 -255.149 58.5981 -3503.54 GPRESSURE: 178 -3971.18 -316.464 -184.785 -218.726 -4338.64 53.3369 -241.998 17.2826 -3378.5 ENERGY: 178 2191.6626 4206.8194 6398.3917 32.4071 -76201.8203 -1636.1562 0.0000 0.0000 0.0000 -65008.6958 0.0000 -65008.6958 -65008.6958 0.0000 -4038.7893 -3896.1052 329585.6008 -4038.7893 -3896.1052 LINE MINIMIZER BRACKET: DX 0.000185166 0.000577739 DU -13.7603 133.727 DUDX -148341 -877.12 465951 PRESSURE: 179 -4209.12 -214.109 -257.031 -214.109 -4477.96 62.053 -257.031 62.053 -3536.37 GPRESSURE: 179 -3983.35 -314.264 -183.712 -216.956 -4355.1 54.4163 -240.768 19.0482 -3388.31 ENERGY: 179 2214.6780 4205.9907 6397.6568 32.9226 -76221.7745 -1636.8843 0.0000 0.0000 0.0000 -65007.4107 0.0000 -65007.4107 -65007.4107 0.0000 -4074.4838 -3908.9176 329585.6008 -4074.4838 -3908.9176 LINE MINIMIZER BRACKET: DX 0.000185166 5.77739e-05 DU -13.7603 1.28508 DUDX -148341 -877.12 45328.8 PRESSURE: 180 -4176.39 -216.371 -255.332 -216.371 -4443.8 58.9435 -255.332 58.9435 -3506.8 GPRESSURE: 180 -3972.39 -316.252 -184.674 -218.558 -4340.28 53.4461 -241.87 17.4602 -3379.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 2193.8880 4206.7051 6398.3171 32.4566 -76203.8119 -1636.2395 0.0000 0.0000 0.0000 -65008.6845 0.0000 -65008.6845 -65008.6845 0.0000 -4042.3298 -3897.3828 329585.6008 -4042.3298 -3897.3828 LINE MINIMIZER BRACKET: DX 0.000185166 5.77739e-06 DU -13.7603 0.0112549 DUDX -148341 -877.12 3739.27 PRESSURE: 181 -4173.34 -216.565 -255.176 -216.565 -4440.62 58.6516 -255.176 58.6516 -3504.05 GPRESSURE: 181 -3971.36 -316.423 -184.766 -218.693 -4338.89 53.3539 -241.977 17.3099 -3378.65 ENERGY: 181 2192.0070 4206.8012 6398.3801 32.4147 -76202.1269 -1636.1693 0.0000 0.0000 0.0000 -65008.6932 0.0000 -65008.6932 -65008.6932 0.0000 -4039.3356 -3896.3004 329585.6008 -4039.3356 -3896.3004 LINE MINIMIZER BRACKET: DX 0.000185166 8.9683e-07 DU -13.7603 0.00255448 DUDX -148341 -877.12 -160.558 PRESSURE: 182 -4172.79 -216.61 -255.149 -216.61 -4440.04 58.5981 -255.149 58.5981 -3503.54 GPRESSURE: 182 -3971.18 -316.464 -184.785 -218.726 -4338.64 53.3369 -241.998 17.2826 -3378.5 ENERGY: 182 2191.6626 4206.8194 6398.3917 32.4071 -76201.8203 -1636.1562 0.0000 0.0000 0.0000 -65008.6958 0.0000 -65008.6958 -65008.6958 0.0000 -4038.7893 -3896.1052 329585.6008 -4038.7893 -3896.1052 LINE MINIMIZER REDUCING GRADIENT FROM 672210 TO 672.21 PRESSURE: 183 -4274.71 -251.444 -242.397 -251.444 -4528.6 28.6206 -242.397 28.6206 -3616.64 GPRESSURE: 183 -4022.51 -330.158 -182.771 -233.27 -4358.01 31.9177 -234.64 1.07283 -3426.52 ENERGY: 183 2140.0142 4172.5508 6390.8949 30.6582 -76311.3404 -1644.7896 0.0000 0.0000 0.0000 -65222.0120 0.0000 -65222.0120 -65222.0120 0.0000 -4139.9819 -3935.6797 329585.6008 -4139.9819 -3935.6797 PRESSURE: 184 -4398.58 -284.195 -231.381 -284.195 -4640.88 1.04783 -231.381 1.04783 -3747.01 GPRESSURE: 184 -4071.71 -342.96 -180.898 -247.362 -4378.52 13.1344 -227.998 -11.8929 -3472.19 ENERGY: 184 2133.8873 4159.5326 6384.3407 29.4532 -76421.4069 -1646.2745 0.0000 0.0000 0.0000 -65360.4677 0.0000 -65360.4677 -65360.4677 0.0000 -4262.1560 -3974.1392 329585.6008 -4262.1560 -3974.1392 PRESSURE: 185 -4712.16 -342.819 -215.251 -342.819 -4938.53 -46.9101 -215.251 -46.9101 -4059.55 GPRESSURE: 185 -4165.19 -366.589 -178.402 -274.681 -4425.21 -17.8628 -216.751 -29.917 -3555.8 ENERGY: 185 2257.2069 4196.5655 6373.9868 28.6533 -76643.2650 -1628.4195 0.0000 0.0000 0.0000 -65415.2721 0.0000 -65415.2721 -65415.2721 0.0000 -4570.0800 -4048.7339 329585.6008 -4570.0800 -4048.7339 PRESSURE: 186 -5589.69 -426.321 -208.924 -426.321 -5827.88 -120.061 -208.924 -120.061 -4874.4 GPRESSURE: 186 -4332.85 -407.525 -184.346 -326.079 -4535.8 -69.1373 -204.167 -53.0095 -3656.33 ENERGY: 186 3041.2986 4510.6166 6363.3587 33.6466 -77093.8034 -1498.2356 0.0000 0.0000 0.0000 -64643.1186 0.0000 -64643.1186 -64643.1186 0.0000 -5430.6565 -4174.9935 329585.6008 -5430.6565 -4174.9935 LINE MINIMIZER BRACKET: DX 0.000746335 0.00149267 DU -54.8045 772.153 DUDX -271269 123637 916801 PRESSURE: 187 -4604.28 -325.546 -219.387 -325.546 -4834.63 -32.8493 -219.387 -32.8493 -3954.09 GPRESSURE: 187 -4136.36 -359.476 -178.91 -266.279 -4409.74 -8.93178 -219.947 -25.2032 -3530.81 ENERGY: 187 2199.1520 4175.9919 6376.8489 28.6731 -76573.3840 -1637.0266 0.0000 0.0000 0.0000 -65429.7446 0.0000 -65429.7446 -65429.7446 0.0000 -4464.3329 -4025.6344 329585.6008 -4464.3329 -4025.6344 LINE MINIMIZER BRACKET: DX 0.000512217 0.000234119 DU -69.2769 14.4724 DUDX -271269 272.578 123637 LINE MINIMIZER REDUCING GRADIENT FROM 552599 TO 552.599 PRESSURE: 188 -4416.71 -302.607 -222.953 -302.607 -4704.4 -28.4636 -222.953 -28.4636 -3822.87 GPRESSURE: 188 -4165.64 -318.793 -212.171 -244.336 -4500.03 -19.7343 -238.391 -25.9631 -3606.72 ENERGY: 188 2093.7113 4099.3875 6364.1372 30.0139 -76663.8635 -1642.9555 0.0000 0.0000 0.0000 -65719.5691 0.0000 -65719.5691 -65719.5691 0.0000 -4314.6604 -4090.7996 329585.6008 -4314.6604 -4090.7996 PRESSURE: 189 -4302.71 -275.152 -234.148 -275.152 -4628.9 -24.9913 -234.148 -24.9913 -3757.96 GPRESSURE: 189 -4197.04 -272.011 -253.894 -214.626 -4573.18 -33.1628 -268.952 -28.0828 -3669.23 ENERGY: 189 2149.1901 4089.8517 6353.5515 34.7260 -76755.8780 -1620.0839 0.0000 0.0000 0.0000 -65748.6426 0.0000 -65748.6426 -65748.6426 0.0000 -4229.8576 -4146.4868 329585.6008 -4229.8576 -4146.4868 PRESSURE: 190 -4268.26 -179.509 -281.69 -179.509 -4577.01 -90.2304 -281.69 -90.2304 -3698.73 GPRESSURE: 190 -4227.19 -123.756 -394.194 -76.4487 -4585.43 -225.464 -422.918 -157.066 -3497.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2764.5757 4268.6626 6339.0222 57.4692 -76943.7682 -1400.2428 0.0000 0.0000 0.0000 -64914.2813 0.0000 -64914.2813 -64914.2813 0.0000 -4181.3347 -4103.2529 329585.6008 -4181.3347 -4103.2529 LINE MINIMIZER BRACKET: DX 0.000754605 0.00150921 DU -29.0736 834.361 DUDX -213979 141160 1.03489e+06 PRESSURE: 191 -4338.8 -286.591 -228.896 -286.591 -4652.4 -25.739 -228.896 -25.739 -3776.5 GPRESSURE: 191 -4184.59 -291.315 -236.322 -227.472 -4546.77 -26.4163 -255.18 -26.1818 -3648.11 ENERGY: 191 2107.8958 4085.5936 6357.4667 32.4389 -76719.5786 -1633.0499 0.0000 0.0000 0.0000 -65769.2336 0.0000 -65769.2336 -65769.2336 0.0000 -4255.9006 -4126.4927 329585.6008 -4255.9006 -4126.4927 LINE MINIMIZER BRACKET: DX 0.000458202 0.000296403 DU -49.6645 20.5909 DUDX -213979 -1368.65 141160 PRESSURE: 192 -4334.71 -285.483 -229.376 -285.483 -4649.73 -25.6133 -229.376 -25.6133 -3774.25 GPRESSURE: 192 -4185.86 -289.439 -238.009 -226.257 -4549.58 -26.969 -256.447 -26.2844 -3650.47 ENERGY: 192 2110.8819 4085.5543 6357.0607 32.6412 -76723.2067 -1632.0058 0.0000 0.0000 0.0000 -65769.0745 0.0000 -65769.0745 -65769.0745 0.0000 -4252.8984 -4128.6385 329585.6008 -4252.8984 -4128.6385 LINE MINIMIZER BRACKET: DX 0.000458202 2.96403e-05 DU -49.6645 0.159107 DUDX -213979 -1368.65 12675.7 PRESSURE: 193 -4338.38 -286.473 -228.931 -286.473 -4652.13 -25.726 -228.931 -25.726 -3776.26 GPRESSURE: 193 -4184.72 -291.119 -236.48 -227.343 -4547.06 -26.4715 -255.295 -26.1915 -3648.35 ENERGY: 193 2108.1876 4085.5849 6357.4253 32.4592 -76719.9451 -1632.9463 0.0000 0.0000 0.0000 -65769.2345 0.0000 -65769.2345 -65769.2345 0.0000 -4255.5891 -4126.7096 329585.6008 -4255.5891 -4126.7096 LINE MINIMIZER BRACKET: DX 3.01096e-06 2.66293e-05 DU -0.000887277 0.159994 DUDX -1368.65 56.1111 12675.7 LINE MINIMIZER REDUCING GRADIENT FROM 641434 TO 641.434 PRESSURE: 194 -4277.31 -320.301 -229.787 -320.301 -4550.52 -40.6601 -229.787 -40.6601 -3746.5 GPRESSURE: 194 -4221.28 -328.039 -226.049 -282.621 -4560.76 -58.9986 -238.88 -46.862 -3713.25 ENERGY: 194 2059.4718 4029.7969 6342.9069 29.7942 -76885.5622 -1634.4746 0.0000 0.0000 0.0000 -66058.0670 0.0000 -66058.0670 -66058.0670 0.0000 -4191.4432 -4165.0983 329585.6008 -4191.4432 -4165.0983 PRESSURE: 195 -4291.05 -346.501 -235.387 -346.501 -4525.76 -45.9517 -235.387 -45.9517 -3797.05 GPRESSURE: 195 -4264.53 -358.473 -220.257 -329.478 -4577.96 -90.8633 -225.231 -65.1486 -3782.14 ENERGY: 195 2167.1640 4046.3702 6331.0350 29.0561 -77053.5829 -1614.2394 0.0000 0.0000 0.0000 -66094.1970 0.0000 -66094.1970 -66094.1970 0.0000 -4204.6191 -4208.2070 329585.6008 -4204.6191 -4208.2070 PRESSURE: 196 -4533.62 -376.232 -255.476 -376.232 -4718.25 -22.5395 -255.476 -22.5395 -4147.27 GPRESSURE: 196 -4356.93 -401.856 -227.221 -394.696 -4640.69 -146.416 -205.937 -88.0666 -3953.84 ENERGY: 196 2860.2439 4294.9110 6315.6760 33.9230 -77396.4001 -1511.9766 0.0000 0.0000 0.0000 -65403.6229 0.0000 -65403.6229 -65403.6229 0.0000 -4466.3817 -4317.1506 329585.6008 -4466.3817 -4317.1506 LINE MINIMIZER BRACKET: DX 0.000649036 0.00129807 DU -36.13 690.574 DUDX -249776 138645 931641 PRESSURE: 197 -4277.66 -337.981 -232.983 -337.981 -4525.56 -45.3314 -232.983 -45.3314 -3769.46 GPRESSURE: 197 -4248.44 -348.288 -221.79 -313.707 -4571.04 -79.7545 -229.817 -59.0629 -3756.48 ENERGY: 197 2110.7044 4032.1794 6334.9678 29.0888 -76993.3642 -1623.7926 0.0000 0.0000 0.0000 -66110.2164 0.0000 -66110.2164 -66110.2164 0.0000 -4190.8949 -4191.9862 329585.6008 -4190.8949 -4191.9862 LINE MINIMIZER BRACKET: DX 0.000417487 0.000231549 DU -52.1494 16.0194 DUDX -249776 -5.50035 138645 LINE MINIMIZER REDUCING GRADIENT FROM 669900 TO 669.9 PRESSURE: 198 -4495.6 -343.071 -231.343 -343.071 -4798.3 -17.817 -231.343 -17.817 -4020.3 GPRESSURE: 198 -4326.22 -358.692 -210.477 -335.648 -4687.89 -54.8208 -207.291 -30.0785 -3855.19 ENERGY: 198 2098.7181 4018.6642 6319.9782 28.2099 -77275.9699 -1595.7688 0.0000 0.0000 0.0000 -66406.1684 0.0000 -66406.1684 -66406.1684 0.0000 -4438.0659 -4289.7651 329585.6008 -4438.0659 -4289.7651 PRESSURE: 199 -4784.48 -342.591 -229.605 -342.591 -5155.45 9.33996 -229.605 9.33996 -4357.51 GPRESSURE: 199 -4403.29 -366.669 -196.125 -350.871 -4816.35 -29.5756 -181.02 0.531965 -3961.99 ENERGY: 199 2220.4478 4076.7067 6307.7852 30.8944 -77561.5388 -1546.9821 0.0000 0.0000 0.0000 -66472.6868 0.0000 -66472.6868 -66472.6868 0.0000 -4765.8122 -4393.8777 329585.6008 -4765.8122 -4393.8777 PRESSURE: 200 -5572.58 -327.577 -226.849 -327.577 -6135.73 60.0448 -226.849 60.0448 -5281.72 GPRESSURE: 200 -4544.65 -379.674 -160.777 -363.697 -5112.52 21.7098 -125.03 68.0319 -4201.35 TIMING: 200 CPU: 82.7269, 0.400623/step Wall: 82.7269, 0.400623/step, 0.42288 hours remaining, 2547.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 2876.6978 4417.6439 6293.9278 50.0590 -78141.9417 -1385.4345 0.0000 0.0000 0.0000 -65889.0477 0.0000 -65889.0477 -65889.0477 0.0000 -5663.3454 -4619.5069 329585.6008 -5663.3454 -4619.5069 LINE MINIMIZER BRACKET: DX 0.000615744 0.00123149 DU -66.5184 583.639 DUDX -295482 81066.1 878327 PRESSURE: 201 -4716.63 -343.106 -230.024 -343.106 -5071.6 3.60372 -230.024 3.60372 -4277.95 GPRESSURE: 201 -4386.96 -365.104 -199.462 -348.155 -4787.74 -34.9879 -186.916 -6.14974 -3938.24 ENERGY: 201 2183.0250 4058.0383 6310.1479 30.0002 -77500.0780 -1559.1449 0.0000 0.0000 0.0000 -66478.0115 0.0000 -66478.0115 -66478.0115 0.0000 -4688.7279 -4370.9795 329585.6008 -4688.7279 -4370.9795 LINE MINIMIZER BRACKET: DX 0.000483758 0.000131986 DU -71.8431 5.32469 DUDX -295482 -603.782 81066.1 LINE MINIMIZER REDUCING GRADIENT FROM 584599 TO 584.599 PRESSURE: 202 -4794.32 -342.034 -215.618 -342.034 -5123.37 -12.1044 -215.618 -12.1044 -4354.69 GPRESSURE: 202 -4471.63 -350.148 -221.805 -346.67 -4809.15 -32.0351 -194.595 -16.176 -4023.6 ENERGY: 202 2159.6691 4027.0659 6297.5312 26.7297 -77721.8777 -1526.3555 0.0000 0.0000 0.0000 -66737.2373 0.0000 -66737.2373 -66737.2373 0.0000 -4757.4588 -4434.7917 329585.6008 -4757.4588 -4434.7917 PRESSURE: 203 -4945.5 -338.391 -204.442 -338.391 -5246.91 -20.7691 -204.442 -20.7691 -4502.57 GPRESSURE: 203 -4561.78 -336.167 -243.938 -344.326 -4836.88 -26.3005 -201.549 -22.2706 -4117.49 ENERGY: 203 2266.7599 4055.5221 6287.1258 25.5634 -77945.7216 -1476.7325 0.0000 0.0000 0.0000 -66787.4830 0.0000 -66787.4830 -66787.4830 0.0000 -4898.3270 -4505.3836 329585.6008 -4898.3270 -4505.3836 PRESSURE: 204 -5463.23 -320.947 -195.201 -320.947 -5714.74 -17.0813 -195.201 -17.0813 -5015.39 GPRESSURE: 204 -4758.13 -306.014 -290.705 -333.467 -4915.99 -11.405 -210.347 -27.0391 -4328.48 ENERGY: 204 2890.5500 4281.0076 6272.7767 29.2359 -78399.0918 -1327.2340 0.0000 0.0000 0.0000 -66252.7556 0.0000 -66252.7556 -66252.7556 0.0000 -5397.7848 -4667.5350 329585.6008 -5397.7848 -4667.5350 LINE MINIMIZER BRACKET: DX 0.000626332 0.00125266 DU -50.2457 534.727 DUDX -247048 87150.6 770953 PRESSURE: 205 -4899.1 -339.669 -207.054 -339.669 -5207.82 -19.1748 -207.054 -19.1748 -4457.05 GPRESSURE: 205 -4537.75 -339.843 -238.234 -345.126 -4829.05 -27.9817 -199.924 -20.9546 -4092.11 ENERGY: 205 2226.0704 4042.5418 6289.6266 25.6698 -77887.2548 -1491.2257 0.0000 0.0000 0.0000 -66794.5719 0.0000 -66794.5719 -66794.5719 0.0000 -4854.6532 -4486.3001 329585.6008 -4854.6532 -4486.3001 LINE MINIMIZER BRACKET: DX 0.000463267 0.000163065 DU -57.3346 7.08893 DUDX -247048 -129.643 87150.6 LINE MINIMIZER REDUCING GRADIENT FROM 500848 TO 500.848 PRESSURE: 206 -4656.36 -324.257 -181.558 -324.257 -5004.64 -38.2666 -181.558 -38.2666 -4211.27 GPRESSURE: 206 -4543.81 -321.389 -215.438 -332.493 -4866.75 -48.1281 -179.846 -37.8994 -4098.7 ENERGY: 206 2116.5822 4003.2867 6278.7476 22.9411 -77983.7449 -1464.6699 0.0000 0.0000 0.0000 -67026.8572 0.0000 -67026.8572 -67026.8572 0.0000 -4624.0892 -4503.0869 329585.6008 -4624.0892 -4503.0869 PRESSURE: 207 -4460.1 -305.375 -157.034 -305.375 -4879.34 -56.8316 -157.034 -56.8316 -4019.26 GPRESSURE: 207 -4541.35 -301.679 -193.756 -316.26 -4921.83 -68.5358 -160.463 -54.4956 -4105.57 ENERGY: 207 2110.9381 4012.1061 6269.8668 21.8757 -78081.6536 -1423.3339 0.0000 0.0000 0.0000 -67090.2007 0.0000 -67090.2007 -67090.2007 0.0000 -4452.9004 -4522.9156 329585.6008 -4452.9004 -4522.9156 PRESSURE: 208 -4209.83 -262.117 -111.488 -262.117 -4863.78 -89.9794 -111.488 -89.9794 -3795.88 GPRESSURE: 208 -4515 -259.387 -151.145 -274.57 -5084.55 -108.484 -122.432 -83.857 -4119.05 ENERGY: 208 2413.0366 4174.5654 6258.9586 24.7393 -78281.8901 -1297.1343 0.0000 0.0000 0.0000 -66707.7244 0.0000 -66707.7244 -66707.7244 0.0000 -4289.8284 -4572.8638 329585.6008 -4289.8284 -4572.8638 LINE MINIMIZER BRACKET: DX 0.00063324 0.00126648 DU -63.3435 382.476 DUDX -233424 33196.6 573279 PRESSURE: 209 -4481.96 -307.825 -159.994 -307.825 -4890.75 -54.5475 -159.994 -54.5475 -4040.24 GPRESSURE: 209 -4542.05 -304.143 -196.384 -318.413 -4914.07 -65.974 -162.819 -52.4497 -4104.67 ENERGY: 209 2105.9833 4008.3716 6270.8576 21.9179 -78069.3871 -1429.2683 0.0000 0.0000 0.0000 -67091.5250 0.0000 -67091.5250 -67091.5250 0.0000 -4470.9814 -4520.2614 329585.6008 -4470.9814 -4520.2614 LINE MINIMIZER BRACKET: DX 0.000554347 7.8893e-05 DU -64.6678 1.32426 DUDX -233424 -64.4137 33196.6 LINE MINIMIZER REDUCING GRADIENT FROM 482434 TO 482.434 PRESSURE: 210 -4430.34 -318.191 -151.291 -318.191 -4753.05 -58.3383 -151.291 -58.3383 -4013.78 GPRESSURE: 210 -4560.18 -316.203 -164.262 -328.359 -4853.87 -79.4619 -139.132 -57.4264 -4139.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 2047.6488 3984.7411 6261.0690 20.9930 -78209.9591 -1394.4344 0.0000 0.0000 0.0000 -67289.9417 0.0000 -67289.9417 -67289.9417 0.0000 -4399.0560 -4517.7163 329585.6008 -4399.0560 -4517.7163 PRESSURE: 211 -4435.47 -329.662 -139.827 -329.662 -4691.25 -61.0981 -139.827 -61.0981 -4041.13 GPRESSURE: 211 -4583.85 -330.295 -130.817 -338.94 -4816.01 -92.447 -114.212 -62.674 -4178.21 ENERGY: 211 2117.0633 4009.7509 6253.2302 21.5346 -78352.4722 -1348.2733 0.0000 0.0000 0.0000 -67299.1665 0.0000 -67299.1665 -67299.1665 0.0000 -4389.2838 -4526.0234 329585.6008 -4389.2838 -4526.0234 PRESSURE: 212 -4611.81 -357.001 -107.438 -357.001 -4798.38 -64.0997 -107.438 -64.0997 -4247.83 GPRESSURE: 212 -4645.38 -362.793 -58.2299 -361.352 -4806 -116.114 -59.2075 -73.8035 -4261.7 ENERGY: 212 2632.7551 4207.6017 6243.9167 29.3540 -78642.5218 -1219.3335 0.0000 0.0000 0.0000 -66748.2277 0.0000 -66748.2277 -66748.2277 0.0000 -4552.6736 -4571.0261 329585.6008 -4552.6736 -4571.0261 LINE MINIMIZER BRACKET: DX 0.000607863 0.00121573 DU -9.22485 550.939 DUDX -170603 140728 766657 PRESSURE: 213 -4426.14 -324.361 -145.406 -324.361 -4709.82 -59.9968 -145.406 -59.9968 -4022.34 GPRESSURE: 213 -4572.45 -323.762 -146.157 -334.128 -4830.47 -86.7065 -125.68 -60.2996 -4160.16 ENERGY: 213 2070.0009 3992.4129 6256.5183 21.0842 -78287.9838 -1370.5215 0.0000 0.0000 0.0000 -67318.4891 0.0000 -67318.4891 -67318.4891 0.0000 -4386.0978 -4521.0295 329585.6008 -4386.0978 -4521.0295 LINE MINIMIZER BRACKET: DX 0.000333517 0.000274347 DU -28.5475 19.3226 DUDX -170603 169.754 140728 LINE MINIMIZER REDUCING GRADIENT FROM 450342 TO 450.342 PRESSURE: 214 -4604.42 -319.507 -147.742 -319.507 -4920.85 -79.778 -147.742 -79.778 -4180.57 GPRESSURE: 214 -4600.61 -310.838 -138.489 -319.554 -4897.39 -91.052 -121.76 -68.6746 -4177.17 ENERGY: 214 2090.6100 3965.4069 6245.5670 20.8006 -78496.7358 -1339.7932 0.0000 0.0000 0.0000 -67514.1444 0.0000 -67514.1444 -67514.1444 0.0000 -4568.6124 -4558.3888 329585.6008 -4568.6124 -4558.3888 PRESSURE: 215 -4826.75 -315.051 -151.963 -315.051 -5198.47 -100.825 -151.963 -100.825 -4383.09 GPRESSURE: 215 -4622.09 -296.367 -132.78 -302.456 -4975.77 -94.4105 -118.377 -77.1446 -4194.61 ENERGY: 215 2207.3467 3977.7534 6236.4275 21.3763 -78707.3059 -1296.1373 0.0000 0.0000 0.0000 -67560.5392 0.0000 -67560.5392 -67560.5392 0.0000 -4802.7714 -4597.4930 329585.6008 -4802.7714 -4597.4930 PRESSURE: 216 -5404.46 -308.762 -164.853 -308.762 -5958.57 -149.856 -164.853 -149.856 -4912.6 GPRESSURE: 216 -4647.1 -263.167 -122.995 -262.098 -5166.42 -101.822 -114.793 -103.168 -4224.13 ENERGY: 216 2728.7290 4123.9611 6223.7721 25.6627 -79134.3464 -1168.3523 0.0000 0.0000 0.0000 -67200.5739 0.0000 -67200.5739 -67200.5739 0.0000 -5425.2126 -4679.2147 329585.6008 -5425.2126 -4679.2147 LINE MINIMIZER BRACKET: DX 0.000599528 0.00119906 DU -46.3948 359.965 DUDX -202129 47300.2 556092 PRESSURE: 217 -4781.19 -315.773 -151.037 -315.773 -5140.65 -96.7016 -151.037 -96.7016 -4341.28 GPRESSURE: 217 -4618.5 -299.144 -133.764 -305.795 -4960.05 -93.8084 -118.972 -75.4618 -4191.26 ENERGY: 217 2177.8237 3972.3488 6238.0199 21.1959 -78667.2150 -1305.4113 0.0000 0.0000 0.0000 -67563.2380 0.0000 -67563.2380 -67563.2380 0.0000 -4754.3738 -4589.9348 329585.6008 -4754.3738 -4589.9348 LINE MINIMIZER BRACKET: DX 0.000485811 0.000113717 DU -49.0936 2.69883 DUDX -202129 -166.461 47300.2 LINE MINIMIZER REDUCING GRADIENT FROM 367082 TO 367.082 PRESSURE: 218 -4856.35 -327.675 -141.871 -327.675 -5152.58 -124.671 -141.871 -124.671 -4376.89 GPRESSURE: 218 -4658.47 -298.619 -130.592 -310.271 -4939.58 -114.7 -125.385 -95.6301 -4212.02 ENERGY: 218 2166.0344 3928.8556 6228.4389 21.3538 -78807.5025 -1272.7928 0.0000 0.0000 0.0000 -67735.6126 0.0000 -67735.6126 -67735.6126 0.0000 -4795.2738 -4603.3592 329585.6008 -4795.2738 -4603.3592 PRESSURE: 219 -4970.34 -337.548 -132.091 -337.548 -5215.1 -152.741 -132.091 -152.741 -4453.14 GPRESSURE: 219 -4699.04 -295.198 -128.397 -311.36 -4928.08 -135.227 -132.381 -117.4 -4236.45 ENERGY: 219 2225.4577 3920.3962 6220.6586 22.7813 -78949.1538 -1231.3161 0.0000 0.0000 0.0000 -67791.1760 0.0000 -67791.1760 -67791.1760 0.0000 -4879.5266 -4621.1901 329585.6008 -4879.5266 -4621.1901 PRESSURE: 220 -5313.79 -350.957 -114.566 -350.957 -5489.89 -211.38 -114.566 -211.38 -4721.5 GPRESSURE: 220 -4777.87 -275.714 -129.515 -299.834 -4928.39 -177.561 -159.023 -174.605 -4291.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 2559.0695 4009.0976 6209.9427 29.6179 -79236.6323 -1117.9078 0.0000 0.0000 0.0000 -67546.8124 0.0000 -67546.8124 -67546.8124 0.0000 -5175.0608 -4666.0613 329585.6008 -5175.0608 -4666.0613 LINE MINIMIZER BRACKET: DX 0.000628649 0.0012573 DU -55.5634 244.364 DUDX -181487 4684.38 387735 PRESSURE: 221 -4957.15 -336.66 -133.074 -336.66 -5206.58 -149.948 -133.074 -149.948 -4443.71 GPRESSURE: 221 -4694.93 -295.695 -128.555 -311.425 -4928.84 -133.21 -131.603 -115.135 -4233.86 ENERGY: 221 2216.3121 3919.6591 6221.3592 22.5802 -78934.9161 -1235.8751 0.0000 0.0000 0.0000 -67790.8806 0.0000 -67790.8806 -67790.8806 0.0000 -4869.1474 -4619.2076 329585.6008 -4869.1474 -4619.2076 LINE MINIMIZER BRACKET: DX 6.28649e-05 0.0012573 DU -0.295463 244.364 DUDX -14006 4684.38 387735 PRESSURE: 222 -4967 -337.333 -132.344 -337.333 -5212.92 -152.029 -132.344 -152.029 -4450.76 GPRESSURE: 222 -4698 -295.33 -128.443 -311.385 -4928.26 -134.709 -132.192 -116.818 -4235.81 ENERGY: 222 2223.1083 3920.1793 6220.8319 22.7299 -78945.5962 -1232.4627 0.0000 0.0000 0.0000 -67791.2095 0.0000 -67791.2095 -67791.2095 0.0000 -4876.8925 -4620.6880 329585.6008 -4876.8925 -4620.6880 LINE MINIMIZER BRACKET: DX 4.71748e-05 1.56901e-05 DU -0.32898 0.0335167 DUDX -14006 17.6176 4684.38 LINE MINIMIZER REDUCING GRADIENT FROM 389588 TO 389.588 PRESSURE: 223 -4843.87 -332.598 -110.165 -332.598 -5081.97 -139.687 -110.165 -139.687 -4366.31 GPRESSURE: 223 -4704.77 -301.218 -102.01 -316.902 -4930.73 -135.811 -122.339 -117.563 -4269.38 ENERGY: 223 2148.6958 3875.8494 6212.3313 22.9199 -79021.8884 -1195.9164 0.0000 0.0000 0.0000 -67958.0083 0.0000 -67958.0083 -67958.0083 0.0000 -4764.0511 -4634.9625 329585.6008 -4764.0511 -4634.9625 PRESSURE: 224 -4761.27 -324.68 -86.7034 -324.68 -5001.52 -127.879 -86.7034 -127.879 -4325.98 GPRESSURE: 224 -4715.22 -303.918 -75.682 -319.159 -4941.21 -138.359 -112.772 -119.462 -4306.91 ENERGY: 224 2145.9177 3865.7567 6205.1979 24.8948 -79099.4108 -1152.0890 0.0000 0.0000 0.0000 -68009.7327 0.0000 -68009.7327 -68009.7327 0.0000 -4696.2575 -4654.4446 329585.6008 -4696.2575 -4654.4446 PRESSURE: 225 -4717.83 -299.342 -37.0474 -299.342 -4993.53 -107.501 -37.0474 -107.501 -4376.79 GPRESSURE: 225 -4746.4 -299.447 -23.4927 -313.689 -4988.31 -148.827 -95.6268 -127.657 -4390.64 ENERGY: 225 2356.1965 3946.5302 6195.1118 34.6422 -79259.1013 -1041.3910 0.0000 0.0000 0.0000 -67768.0116 0.0000 -67768.0116 -67768.0116 0.0000 -4696.0527 -4708.4525 329585.6008 -4696.0527 -4708.4525 LINE MINIMIZER BRACKET: DX 0.000575535 0.00115107 DU -51.7244 241.721 DUDX -189904 9774.01 411367 PRESSURE: 226 -4767.71 -325.599 -89.1298 -325.599 -5007.3 -129.025 -89.1298 -129.025 -4327.98 GPRESSURE: 226 -4714.01 -303.778 -78.34 -319.069 -4939.81 -138.029 -113.74 -119.213 -4302.94 ENERGY: 226 2142.9702 3865.2352 6205.8483 24.6142 -79091.5890 -1156.8052 0.0000 0.0000 0.0000 -68009.7264 0.0000 -68009.7264 -68009.7264 0.0000 -4700.9974 -4652.2544 329585.6008 -4700.9974 -4652.2544 LINE MINIMIZER BRACKET: DX 5.75535e-05 0.00115107 DU -0.00628325 241.721 DUDX -10211.8 9774.01 411367 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 370109 TO 370.109 PRESSURE: 227 -4918.45 -283.733 -150.615 -283.733 -5295.83 -86.1454 -150.615 -86.1454 -4472.42 GPRESSURE: 227 -4767.07 -274.963 -126.595 -289.871 -5183.88 -18.0563 -97.7082 -42.0242 -4346.46 ENERGY: 227 2774.8221 3875.5450 6197.4169 20.6880 -79207.4286 -1173.3522 0.0000 0.0000 0.0000 -67512.3089 0.0000 -67512.3089 -67512.3089 0.0000 -4895.5673 -4765.8044 329585.6008 -4895.5673 -4765.8044 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 497.418 DUDX -370109 -370109 851054 PRESSURE: 228 -4797.55 -319.177 -108.38 -319.177 -5037.44 -127.305 -108.38 -127.305 -4333.16 GPRESSURE: 228 -4725.77 -302.073 -90.6686 -317.748 -4971.02 -111.073 -106.316 -103.536 -4298.33 ENERGY: 228 2132.9510 3816.4271 6201.9936 19.2345 -79126.4101 -1167.5660 0.0000 0.0000 0.0000 -68123.3698 0.0000 -68123.3698 -68123.3698 0.0000 -4722.7142 -4665.0435 329585.6008 -4722.7142 -4665.0435 LINE MINIMIZER BRACKET: DX 0.000618269 0.00142973 DU -113.643 611.061 DUDX -370109 1820.75 851054 PRESSURE: 229 -4793.96 -320.091 -106.464 -320.091 -5032.22 -127.882 -106.464 -127.882 -4331.22 GPRESSURE: 229 -4724.47 -302.569 -89.3519 -318.217 -4966.29 -114.099 -106.908 -105.328 -4298.16 ENERGY: 229 2126.1571 3819.2864 6202.3247 19.5619 -79122.9254 -1166.7463 0.0000 0.0000 0.0000 -68122.3416 0.0000 -68122.3416 -68122.3416 0.0000 -4719.1349 -4662.9711 329585.6008 -4719.1349 -4662.9711 LINE MINIMIZER BRACKET: DX 6.18269e-05 0.00142973 DU -1.02819 611.061 DUDX -35200.6 1820.75 851054 PRESSURE: 230 -4797.17 -319.278 -108.19 -319.278 -5036.88 -127.369 -108.19 -127.369 -4332.94 GPRESSURE: 230 -4725.63 -302.133 -90.5374 -317.805 -4970.52 -111.382 -106.376 -103.721 -4298.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 2132.1936 3816.6928 6202.0262 19.2654 -79126.0529 -1167.4864 0.0000 0.0000 0.0000 -68123.3613 0.0000 -68123.3613 -68123.3613 0.0000 -4722.3318 -4664.8179 329585.6008 -4722.3318 -4664.8179 LINE MINIMIZER BRACKET: DX 6.18269e-06 0.00142973 DU -0.00849699 611.061 DUDX -1879.87 1820.75 851054 PRESSURE: 231 -4797.44 -319.209 -108.325 -319.209 -5037.27 -127.325 -108.325 -127.325 -4333.09 GPRESSURE: 231 -4725.73 -302.093 -90.6299 -317.767 -4970.87 -111.163 -106.332 -103.591 -4298.32 ENERGY: 231 2132.7334 3816.5024 6202.0029 19.2433 -79126.3056 -1167.5433 0.0000 0.0000 0.0000 -68123.3670 0.0000 -68123.3670 -68123.3670 0.0000 -4722.6017 -4664.9758 329585.6008 -4722.6017 -4664.9758 LINE MINIMIZER BRACKET: DX 1.76164e-06 0.00142973 DU -0.00285632 611.061 DUDX 766.393 1820.75 851054 PRESSURE: 232 -4797.55 -319.177 -108.38 -319.177 -5037.44 -127.305 -108.38 -127.305 -4333.16 GPRESSURE: 232 -4725.77 -302.073 -90.6686 -317.748 -4971.02 -111.073 -106.316 -103.536 -4298.33 ENERGY: 232 2132.9510 3816.4271 6201.9936 19.2345 -79126.4101 -1167.5660 0.0000 0.0000 0.0000 -68123.3698 0.0000 -68123.3698 -68123.3698 0.0000 -4722.7142 -4665.0435 329585.6008 -4722.7142 -4665.0435 LINE MINIMIZER REDUCING GRADIENT FROM 209730 TO 209.73 PRESSURE: 233 -4792.36 -318.508 -109.143 -318.508 -5029.57 -125.207 -109.143 -125.207 -4355.21 GPRESSURE: 233 -4719.85 -304.707 -90.2717 -319.038 -4966.97 -107.681 -100.959 -101.42 -4313.45 ENERGY: 233 2120.1945 3800.0324 6200.0916 18.2600 -79143.2945 -1173.4314 0.0000 0.0000 0.0000 -68178.1474 0.0000 -68178.1474 -68178.1474 0.0000 -4725.7126 -4666.7582 329585.6008 -4725.7126 -4666.7582 PRESSURE: 234 -4789.13 -317.704 -110.198 -317.704 -5026.45 -122.968 -110.198 -122.968 -4380.08 GPRESSURE: 234 -4713.77 -307.037 -90.321 -320.068 -4965.7 -104.172 -96.2595 -99.4765 -4328.91 ENERGY: 234 2121.7402 3788.5206 6198.4537 17.8446 -79160.2198 -1178.2208 0.0000 0.0000 0.0000 -68211.8815 0.0000 -68211.8815 -68211.8815 0.0000 -4731.8852 -4669.4612 329585.6008 -4731.8852 -4669.4612 PRESSURE: 235 -4788.53 -315.728 -112.98 -315.728 -5034.73 -117.797 -112.98 -117.797 -4438.8 GPRESSURE: 235 -4701.27 -310.988 -91.721 -321.534 -4971.94 -96.5804 -88.3734 -95.5522 -4361.27 ENERGY: 235 2168.0700 3780.1486 6195.9961 18.7175 -79194.1852 -1184.8647 0.0000 0.0000 0.0000 -68216.1178 0.0000 -68216.1178 -68216.1178 0.0000 -4754.0195 -4678.1595 329585.6008 -4754.0195 -4678.1595 PRESSURE: 236 -4810.87 -310.469 -120.612 -310.469 -5108.74 -103.514 -120.612 -103.514 -4594.77 GPRESSURE: 236 -4675.07 -317.066 -100.357 -322.817 -5019.9 -78.0645 -77.2304 -85.0156 -4433.15 ENERGY: 236 2436.2501 3821.9092 6194.2311 27.1712 -79262.4342 -1187.1940 0.0000 0.0000 0.0000 -67970.0666 0.0000 -67970.0666 -67970.0666 0.0000 -4838.1246 -4709.3742 329585.6008 -4838.1246 -4709.3742 LINE MINIMIZER BRACKET: DX 0.000622862 0.00124572 DU -4.23626 246.051 DUDX -74505.5 61077.6 334574 PRESSURE: 237 -4787.81 -316.641 -111.575 -316.641 -5028.67 -120.246 -111.575 -120.246 -4410.87 GPRESSURE: 237 -4706.93 -309.278 -90.8188 -320.925 -4967.73 -100.099 -91.6435 -97.3561 -4346.47 ENERGY: 237 2140.0620 3781.4982 6196.9658 18.0427 -79178.9061 -1182.3418 0.0000 0.0000 0.0000 -68224.6792 0.0000 -68224.6792 -68224.6792 0.0000 -4742.4532 -4673.7073 329585.6008 -4742.4532 -4673.7073 LINE MINIMIZER BRACKET: DX 0.000342636 0.000280227 DU -12.7977 8.56145 DUDX -74505.5 4.90241 61077.6 LINE MINIMIZER REDUCING GRADIENT FROM 191657 TO 191.657 PRESSURE: 238 -4745.98 -316.222 -102.352 -316.222 -4985.88 -100.151 -102.352 -100.151 -4392.75 GPRESSURE: 238 -4700.57 -313.059 -90.0952 -322.887 -4958.03 -89.8052 -88.6575 -85.4634 -4352.22 ENERGY: 238 2114.9924 3758.1934 6193.9852 17.3619 -79195.9691 -1192.9964 0.0000 0.0000 0.0000 -68304.4326 0.0000 -68304.4326 -68304.4326 0.0000 -4708.2026 -4670.2733 329585.6008 -4708.2026 -4670.2733 PRESSURE: 239 -4709.53 -314.873 -93.3962 -314.873 -4951.48 -80.5701 -93.3962 -80.5701 -4379.81 GPRESSURE: 239 -4694.06 -316.059 -89.7099 -323.957 -4950.09 -79.8065 -85.887 -74.4916 -4357.56 ENERGY: 239 2105.8338 3746.9598 6191.4805 16.9737 -79213.1436 -1201.2409 0.0000 0.0000 0.0000 -68353.1366 0.0000 -68353.1366 -68353.1366 0.0000 -4680.2752 -4667.2331 329585.6008 -4680.2752 -4667.2331 PRESSURE: 240 -4653.08 -309.632 -76.475 -309.632 -4907.15 -42.3527 -76.475 -42.3527 -4371.07 GPRESSURE: 240 -4680.37 -320.253 -90.2049 -323.921 -4939.32 -60.0031 -81.0689 -54.4447 -4368.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2136.4911 3760.1513 6187.8942 17.0780 -79247.5642 -1211.1938 0.0000 0.0000 0.0000 -68357.1434 0.0000 -68357.1434 -68357.1434 0.0000 -4643.7683 -4662.6657 329585.6008 -4643.7683 -4662.6657 PRESSURE: 241 -4612 -287.182 -44.577 -287.182 -4911.96 33.3318 -44.577 33.3318 -4430.05 GPRESSURE: 241 -4651.58 -322.018 -93.741 -315.791 -4937.41 -17.9965 -73.0414 -18.1367 -4396.1 ENERGY: 241 2404.9579 3923.5719 6186.3205 20.8244 -79317.1768 -1207.0710 0.0000 0.0000 0.0000 -67988.5731 0.0000 -67988.5731 -67988.5731 0.0000 -4651.3360 -4661.6959 329585.6008 -4651.3360 -4661.6959 LINE MINIMIZER BRACKET: DX 0.000994958 0.00198992 DU -4.00684 368.57 DUDX -66575.9 58596.1 313402 PRESSURE: 242 -4676.63 -312.493 -84.2755 -312.493 -4923.91 -60.1228 -84.2755 -60.1228 -4372.16 GPRESSURE: 242 -4686.79 -318.554 -89.8142 -324.264 -4943.54 -69.2897 -83.2486 -63.5667 -4363.14 ENERGY: 242 2113.9007 3748.1190 6189.3364 16.8828 -79231.4312 -1207.5770 0.0000 0.0000 0.0000 -68370.7693 0.0000 -68370.7693 -68370.7693 0.0000 -4657.5681 -4664.4894 329585.6008 -4657.5681 -4664.4894 LINE MINIMIZER BRACKET: DX 0.00052947 0.000465487 DU -17.6327 13.6258 DUDX -66575.9 -39.1163 58596.1 LINE MINIMIZER REDUCING GRADIENT FROM 200066 TO 200.066 PRESSURE: 243 -4668.42 -316.221 -88.8514 -316.221 -4890.77 -75.0767 -88.8514 -75.0767 -4334.22 GPRESSURE: 243 -4738.73 -320.67 -113.095 -324.079 -4956.21 -82.6619 -99.7031 -81.4961 -4381.89 ENERGY: 243 2099.6733 3731.6000 6182.7320 16.9806 -79276.7467 -1222.9648 0.0000 0.0000 0.0000 -68468.7256 0.0000 -68468.7256 -68468.7256 0.0000 -4631.1349 -4692.2782 329585.6008 -4631.1349 -4692.2782 PRESSURE: 244 -4686.03 -316.611 -93.1723 -316.611 -4895.45 -81.3162 -93.1723 -81.3162 -4329.66 GPRESSURE: 244 -4795.91 -319.867 -138.301 -320.364 -4983.96 -87.7397 -117.517 -91.8411 -4407.18 ENERGY: 244 2180.3352 3757.9314 6177.3123 19.5233 -79322.4937 -1230.2630 0.0000 0.0000 0.0000 -68417.6545 0.0000 -68417.6545 -68417.6545 0.0000 -4637.0465 -4729.0142 329585.6008 -4637.0465 -4729.0142 LINE MINIMIZER BRACKET: DX 0.000864555 0.000864555 DU -97.9564 51.0711 DUDX -200066 -26825.4 144773 PRESSURE: 245 -4669.47 -316.532 -89.53 -316.532 -4889.08 -76.63 -89.53 -76.63 -4331.25 GPRESSURE: 245 -4747.32 -320.765 -116.88 -323.755 -4959.6 -84.003 -102.371 -83.6161 -4385.38 ENERGY: 245 2106.0579 3732.8920 6181.8062 17.2221 -79283.8546 -1224.6504 0.0000 0.0000 0.0000 -68470.5267 0.0000 -68470.5267 -68470.5267 0.0000 -4629.9333 -4697.4367 329585.6008 -4629.9333 -4697.4367 LINE MINIMIZER BRACKET: DX 0.000134998 0.000729556 DU -1.80112 52.8722 DUDX -26825.4 64.4888 144773 LINE MINIMIZER REDUCING GRADIENT FROM 178419 TO 178.419 PRESSURE: 246 -4697.45 -312.903 -93.9364 -312.903 -4923.69 -59.6732 -93.9364 -59.6732 -4373.69 GPRESSURE: 246 -4767.17 -317.044 -115.904 -316.989 -4987.56 -69.1351 -102.395 -65.555 -4413.46 ENERGY: 246 2094.7833 3723.3633 6177.9285 18.8633 -79314.2566 -1231.3581 0.0000 0.0000 0.0000 -68530.6764 0.0000 -68530.6764 -68530.6764 0.0000 -4664.9439 -4722.7336 329585.6008 -4664.9439 -4722.7336 PRESSURE: 247 -4730.78 -308.532 -98.365 -308.532 -4965.3 -41.168 -98.365 -41.168 -4424.32 GPRESSURE: 247 -4787.39 -312.599 -115.126 -309.34 -5017.38 -52.7689 -102.463 -45.8745 -4444.21 ENERGY: 247 2101.9515 3722.6097 6174.3295 21.2450 -79344.7200 -1236.2134 0.0000 0.0000 0.0000 -68560.7976 0.0000 -68560.7976 -68560.7976 0.0000 -4706.8001 -4749.6630 329585.6008 -4706.8001 -4749.6630 PRESSURE: 248 -4813.37 -297.739 -107.517 -297.739 -5069.57 0.604555 -107.517 0.604555 -4550.16 GPRESSURE: 248 -4828.9 -301.7 -114.646 -291.534 -5082.61 -15.2664 -103.205 -1.48236 -4513.64 ENERGY: 248 2172.2541 3747.5760 6167.9739 28.3864 -79405.8916 -1240.2132 0.0000 0.0000 0.0000 -68529.9145 0.0000 -68529.9145 -68529.9145 0.0000 -4811.0343 -4808.3835 329585.6008 -4811.0343 -4808.3835 LINE MINIMIZER BRACKET: DX 0.000420561 0.000841123 DU -30.1213 30.8832 DUDX -107389 -35751 109610 PRESSURE: 249 -4749.21 -306.129 -100.621 -306.129 -4988.52 -31.4973 -100.621 -31.4973 -4452.31 GPRESSURE: 249 -4797.53 -310.166 -114.905 -305.263 -5032.87 -44.1617 -102.596 -35.5936 -4460.37 ENERGY: 249 2112.3284 3725.4829 6172.6572 22.7042 -79359.8099 -1237.9168 0.0000 0.0000 0.0000 -68564.5539 0.0000 -68564.5539 -68564.5539 0.0000 -4730.0116 -4763.5888 329585.6008 -4730.0116 -4763.5888 LINE MINIMIZER BRACKET: DX 0.000207479 0.000633644 DU -3.75628 34.6394 DUDX -35751 -166.427 109610 LINE MINIMIZER REDUCING GRADIENT FROM 175866 TO 175.866 PRESSURE: 250 -4785.65 -305.262 -103.206 -305.262 -5022.19 -37.3916 -103.206 -37.3916 -4470.91 GPRESSURE: 250 -4801.95 -310.364 -111.076 -300.696 -5042.84 -47.9212 -102.79 -34.8896 -4454.07 TIMING: 250 CPU: 102.488, 0.39522/step Wall: 102.488, 0.39522/step, 0.411688 hours remaining, 2551.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 2104.3558 3715.9501 6168.8528 23.5852 -79390.1635 -1244.3911 0.0000 0.0000 0.0000 -68621.8106 0.0000 -68621.8106 -68621.8106 0.0000 -4759.5845 -4766.2836 329585.6008 -4759.5845 -4766.2836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 WRITING COORDINATES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART COORDINATES The last position output (seq=250) takes 0.004 seconds, 2552.332 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=250) takes 0.003 seconds, 2552.332 MB of memory in use PRESSURE: 251 -4827.66 -304.899 -105.462 -304.899 -5061.94 -42.7456 -105.462 -42.7456 -4495.27 GPRESSURE: 251 -4806.62 -311.106 -107.223 -296.616 -5053.85 -51.7397 -102.864 -34.113 -4448.95 ENERGY: 251 2109.4472 3712.4428 6165.2497 24.7136 -79420.7306 -1249.3565 0.0000 0.0000 0.0000 -68658.2338 0.0000 -68658.2338 -68658.2338 0.0000 -4794.9570 -4769.8074 329585.6008 -4794.9570 -4769.8074 PRESSURE: 252 -4927.89 -305.481 -108.854 -305.481 -5158.83 -51.7485 -108.854 -51.7485 -4561.4 GPRESSURE: 252 -4816.34 -314.09 -99.4312 -289.792 -5078.27 -59.5079 -102.791 -32.2906 -4442.3 ENERGY: 252 2157.7381 3723.7338 6158.6885 27.7065 -79482.2078 -1254.7993 0.0000 0.0000 0.0000 -68669.1401 0.0000 -68669.1401 -68669.1401 0.0000 -4882.7056 -4778.9725 329585.6008 -4882.7056 -4778.9725 PRESSURE: 253 -5191.2 -308.926 -110.034 -308.926 -5420.09 -61.738 -110.034 -61.738 -4764.99 GPRESSURE: 253 -4835.9 -324.149 -83.1231 -278.769 -5135.17 -74.4035 -102.141 -26.0459 -4443.69 ENERGY: 253 2399.1014 3820.8245 6148.5008 36.5874 -79606.8683 -1247.0165 0.0000 0.0000 0.0000 -68448.8707 0.0000 -68448.8707 -68448.8707 0.0000 -5125.4268 -4804.9182 329585.6008 -5125.4268 -4804.9182 LINE MINIMIZER BRACKET: DX 0.000771312 0.00154262 DU -10.9063 220.269 DUDX -67466.7 38737.1 245582 PRESSURE: 254 -4888.65 -305.121 -107.829 -305.121 -5120.63 -48.7294 -107.829 -48.7294 -4534.46 GPRESSURE: 254 -4812.7 -312.808 -102.333 -292.138 -5068.94 -56.6524 -102.878 -33.0184 -4444.16 ENERGY: 254 2134.2482 3716.7460 6160.9880 26.4969 -79459.6135 -1253.5015 0.0000 0.0000 0.0000 -68674.6359 0.0000 -68674.6359 -68674.6359 0.0000 -4847.9147 -4775.2689 329585.6008 -4847.9147 -4775.2689 LINE MINIMIZER BRACKET: DX 0.000488785 0.000282527 DU -16.4021 5.49586 DUDX -67466.7 74.8653 38737.1 LINE MINIMIZER REDUCING GRADIENT FROM 177530 TO 177.53 PRESSURE: 255 -4929.76 -295.57 -119.665 -295.57 -5140.94 -39.8532 -119.665 -39.8532 -4557.11 GPRESSURE: 255 -4832.98 -299.802 -123.626 -272.516 -5066.75 -48.9674 -125.678 -26.1313 -4472.54 ENERGY: 255 2116.8039 3694.5679 6154.6614 25.9240 -79507.0152 -1255.7580 0.0000 0.0000 0.0000 -68770.8161 0.0000 -68770.8161 -68770.8161 0.0000 -4875.9357 -4790.7576 329585.6008 -4875.9357 -4790.7576 PRESSURE: 256 -4989.29 -284.321 -133.669 -284.321 -5181.37 -29.3915 -133.669 -29.3915 -4604.67 GPRESSURE: 256 -4853.48 -285.747 -147.247 -251.277 -5066.35 -39.3868 -150.758 -16.9783 -4506.39 ENERGY: 256 2135.7329 3692.3114 6149.4318 26.2078 -79555.1693 -1253.1227 0.0000 0.0000 0.0000 -68804.6081 0.0000 -68804.6081 -68804.6081 0.0000 -4925.1092 -4808.7403 329585.6008 -4925.1092 -4808.7403 PRESSURE: 257 -5161.66 -255.482 -168.548 -255.482 -5320.19 -3.56769 -168.548 -3.56769 -4775.5 GPRESSURE: 257 -4893.13 -252.945 -201.185 -201.395 -5068.61 -14.4438 -207.364 8.90549 -4589.69 ENERGY: 257 2286.5555 3746.7838 6141.8685 29.4337 -79653.4514 -1231.9613 0.0000 0.0000 0.0000 -68680.7711 0.0000 -68680.7711 -68680.7711 0.0000 -5085.7834 -4850.4783 329585.6008 -5085.7834 -4850.4783 LINE MINIMIZER BRACKET: DX 0.000717068 0.00143414 DU -33.792 123.837 DUDX -90854.9 -3210.68 177243 PRESSURE: 258 -5003.3 -281.793 -136.681 -281.793 -5191.88 -27.1209 -136.681 -27.1209 -4617.17 GPRESSURE: 258 -4857.51 -282.734 -152.188 -246.742 -5066.5 -37.2539 -155.983 -14.8709 -4513.78 ENERGY: 258 2143.9589 3694.2337 6148.5095 26.3696 -79564.8731 -1251.9896 0.0000 0.0000 0.0000 -68803.7909 0.0000 -68803.7909 -68803.7909 0.0000 -4937.4497 -4812.5937 329585.6008 -4937.4497 -4812.5937 LINE MINIMIZER BRACKET: DX 0.000717068 0.000143414 DU -33.792 0.817202 DUDX -90854.9 -3210.68 14482 PRESSURE: 259 -4991.78 -283.861 -134.203 -283.861 -5183.22 -28.9962 -134.203 -28.9962 -4606.89 GPRESSURE: 259 -4854.23 -285.199 -148.128 -250.456 -5066.38 -39.0164 -151.691 -16.6152 -4507.75 ENERGY: 259 2137.1049 3692.5996 6149.2627 26.2343 -79556.9381 -1252.9338 0.0000 0.0000 0.0000 -68804.6705 0.0000 -68804.6705 -68804.6705 0.0000 -4927.2973 -4809.4543 329585.6008 -4927.2973 -4809.4543 LINE MINIMIZER BRACKET: DX 2.58424e-05 0.000117571 DU -0.0623097 0.879512 DUDX -3210.68 -27.2802 14482 LINE MINIMIZER REDUCING GRADIENT FROM 213402 TO 213.402 PRESSURE: 260 -4991.62 -267.691 -118.407 -267.691 -5231.48 -23.2798 -118.407 -23.2798 -4605.04 GPRESSURE: 260 -4868.45 -273.403 -126.476 -229.501 -5119.75 -23.5274 -130.024 -5.05076 -4518.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 2122.8599 3673.1958 6142.5451 23.8651 -79617.8146 -1245.5608 0.0000 0.0000 0.0000 -68900.9095 0.0000 -68900.9095 -68900.9095 0.0000 -4942.7108 -4835.5285 329585.6008 -4942.7108 -4835.5285 PRESSURE: 261 -5016.37 -248.045 -104.927 -248.045 -5304.17 -13.4989 -104.927 -13.4989 -4629.51 GPRESSURE: 261 -4886.02 -258.201 -107.801 -204.388 -5176.72 -4.18082 -111.061 10.8829 -4534.63 ENERGY: 261 2156.5471 3673.5801 6136.6465 22.4666 -79679.7506 -1232.8475 0.0000 0.0000 0.0000 -68923.3578 0.0000 -68923.3578 -68923.3578 0.0000 -4983.3483 -4865.7906 329585.6008 -4983.3483 -4865.7906 PRESSURE: 262 -5138.9 -198.075 -85.7669 -198.075 -5519.67 18.4194 -85.7669 18.4194 -4756.75 GPRESSURE: 262 -4928.92 -217.195 -79.6775 -140.207 -5298.09 45.5518 -81.204 56.3806 -4582.93 ENERGY: 262 2367.5385 3734.8660 6127.3508 22.2743 -79806.4506 -1189.7485 0.0000 0.0000 0.0000 -68744.1694 0.0000 -68744.1694 -68744.1694 0.0000 -5138.4401 -4936.6470 329585.6008 -5138.4401 -4936.6470 LINE MINIMIZER BRACKET: DX 0.000623936 0.00124787 DU -22.4483 179.188 DUDX -95214.1 23573.6 264853 PRESSURE: 263 -5009.5 -252.19 -107.421 -252.19 -5287.78 -15.7814 -107.421 -15.7814 -4622.56 GPRESSURE: 263 -4882.29 -261.459 -111.28 -209.681 -5165.09 -8.33274 -114.62 7.35665 -4530.96 ENERGY: 263 2146.0796 3671.9193 6137.7487 22.6703 -79667.3757 -1235.8023 0.0000 0.0000 0.0000 -68924.7601 0.0000 -68924.7601 -68924.7601 0.0000 -4973.2787 -4859.4449 329585.6008 -4973.2787 -4859.4449 LINE MINIMIZER BRACKET: DX 0.000500444 0.000123492 DU -23.8506 1.40227 DUDX -95214.1 -5.78944 23573.6 LINE MINIMIZER REDUCING GRADIENT FROM 217775 TO 217.775 PRESSURE: 264 -5015.04 -250.045 -119.711 -250.045 -5263.97 -25.8419 -119.711 -25.8419 -4623.37 GPRESSURE: 264 -4894.56 -269.884 -100.61 -214.7 -5152.48 -15.7025 -110.29 -0.574537 -4527.65 ENERGY: 264 2134.2587 3663.2612 6130.1874 20.6650 -79748.1453 -1224.0749 0.0000 0.0000 0.0000 -69023.8479 0.0000 -69023.8479 -69023.8479 0.0000 -4967.4567 -4858.2279 329585.6008 -4967.4567 -4858.2279 PRESSURE: 265 -5043.22 -246.057 -132.417 -246.057 -5265.07 -34.2182 -132.417 -34.2182 -4650.22 GPRESSURE: 265 -4907.01 -277.054 -91.1859 -218.126 -5142.73 -21.3217 -107.388 -6.44176 -4528.88 ENERGY: 265 2162.3514 3672.2280 6123.5772 19.6693 -79829.8826 -1207.1261 0.0000 0.0000 0.0000 -69059.1827 0.0000 -69059.1827 -69059.1827 0.0000 -4986.1721 -4859.5405 329585.6008 -4986.1721 -4859.5405 PRESSURE: 266 -5166.58 -232.816 -159.899 -232.816 -5343.46 -45.1678 -159.899 -45.1678 -4781.44 GPRESSURE: 266 -4931.27 -288.422 -76.6492 -220.984 -5133.07 -26.4763 -106.572 -10.8962 -4544.62 ENERGY: 266 2335.0523 3743.3630 6113.2018 20.4750 -79996.7748 -1157.0549 0.0000 0.0000 0.0000 -68941.7377 0.0000 -68941.7377 -68941.7377 0.0000 -5097.1576 -4869.6517 329585.6008 -5097.1576 -4869.6517 LINE MINIMIZER BRACKET: DX 0.000601698 0.0012034 DU -35.3348 117.445 DUDX -111368 -6279.44 201234 PRESSURE: 267 -5051.56 -244.993 -135.023 -244.993 -5268.38 -35.6504 -135.023 -35.6504 -4658.73 GPRESSURE: 267 -4909.5 -278.301 -89.4552 -218.589 -5141.22 -22.1958 -106.989 -7.31824 -4529.7 ENERGY: 267 2172.6803 3676.1452 6122.3721 19.5857 -79846.3824 -1203.1024 0.0000 0.0000 0.0000 -69058.7014 0.0000 -69058.7014 -69058.7014 0.0000 -4992.8907 -4860.1377 329585.6008 -4992.8907 -4860.1377 LINE MINIMIZER BRACKET: DX 0.000601698 0.00012034 DU -35.3348 0.481319 DUDX -111368 -6279.44 14603.9 PRESSURE: 268 -5045.68 -245.729 -133.217 -245.729 -5265.97 -34.652 -133.217 -34.652 -4652.69 GPRESSURE: 268 -4907.77 -277.429 -90.6592 -218.264 -5142.26 -21.5849 -107.266 -6.70799 -4529.1 ENERGY: 268 2165.3410 3673.3493 6123.2050 19.6398 -79834.9139 -1205.9197 0.0000 0.0000 0.0000 -69059.2985 0.0000 -69059.2985 -69059.2985 0.0000 -4988.1157 -4859.7070 329585.6008 -4988.1157 -4859.7070 LINE MINIMIZER BRACKET: DX 3.67573e-05 8.35822e-05 DU -0.115826 0.597145 DUDX -6279.44 104.024 14603.9 LINE MINIMIZER REDUCING GRADIENT FROM 213101 TO 213.101 PRESSURE: 269 -4997.77 -218.716 -136.284 -218.716 -5239.5 -17.7396 -136.284 -17.7396 -4636.3 GPRESSURE: 269 -4883.84 -261.449 -104.425 -200.133 -5137.25 -13.9647 -121.846 -5.45972 -4526.76 ENERGY: 269 2148.8433 3668.9502 6115.1732 19.9774 -79913.8983 -1192.2542 0.0000 0.0000 0.0000 -69153.2083 0.0000 -69153.2083 -69153.2083 0.0000 -4957.8587 -4849.2840 329585.6008 -4957.8587 -4849.2840 PRESSURE: 270 -4971.9 -192.748 -138.736 -192.748 -5237.16 1.43021 -138.736 1.43021 -4644.79 GPRESSURE: 270 -4860.47 -247.322 -117.343 -183.748 -5136.22 -4.04889 -135.502 -1.58177 -4528.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 2171.8767 3681.1972 6107.8937 21.1585 -79993.9225 -1173.6241 0.0000 0.0000 0.0000 -69185.4205 0.0000 -69185.4205 -69185.4205 0.0000 -4951.2832 -4841.8378 329585.6008 -4951.2832 -4841.8378 PRESSURE: 271 -4986.95 -144.87 -140.935 -144.87 -5304.21 45.9463 -140.935 45.9463 -4735.95 GPRESSURE: 271 -4815.28 -225.559 -139.426 -157.115 -5145.12 22.115 -159.269 13.5655 -4545.75 ENERGY: 271 2339.5476 3755.8790 6095.5910 26.2973 -80156.9356 -1121.2354 0.0000 0.0000 0.0000 -69060.8561 0.0000 -69060.8561 -69060.8561 0.0000 -5009.0368 -4835.3831 329585.6008 -5009.0368 -4835.3831 LINE MINIMIZER BRACKET: DX 0.00058393 0.00116786 DU -32.2122 124.564 DUDX -108114 -1754.09 216411 PRESSURE: 272 -4969.35 -187.708 -139.191 -187.708 -5239.61 5.52656 -139.191 5.52656 -4649.47 GPRESSURE: 272 -4855.83 -244.747 -119.857 -180.71 -5136.5 -1.80149 -138.163 -0.495668 -4529.77 ENERGY: 272 2181.2892 3685.6513 6106.5276 21.4999 -80010.0495 -1169.3010 0.0000 0.0000 0.0000 -69184.3823 0.0000 -69184.3823 -69184.3823 0.0000 -4952.8101 -4840.7001 329585.6008 -4952.8101 -4840.7001 LINE MINIMIZER BRACKET: DX 0.00058393 0.000116786 DU -32.2122 1.03821 DUDX -108114 -1754.09 19709.2 PRESSURE: 273 -4971.6 -192.239 -138.797 -192.239 -5237.34 1.83253 -138.797 1.83253 -4645.22 GPRESSURE: 273 -4860 -247.058 -117.611 -183.438 -5136.22 -3.83032 -135.784 -1.48113 -4528.91 ENERGY: 273 2172.7454 3681.6125 6107.7557 21.1911 -79995.5270 -1173.2008 0.0000 0.0000 0.0000 -69185.4232 0.0000 -69185.4232 -69185.4232 0.0000 -4951.3859 -4841.7125 329585.6008 -4951.3859 -4841.7125 LINE MINIMIZER BRACKET: DX 1.16786e-05 0.000105107 DU -0.00265549 1.04087 DUDX -1754.09 389.338 19709.2 PRESSURE: 274 -4971.7 -192.404 -138.775 -192.404 -5237.29 1.7004 -138.775 1.7004 -4645.08 GPRESSURE: 274 -4860.15 -247.145 -117.524 -183.54 -5136.23 -3.90379 -135.692 -1.51824 -4528.88 ENERGY: 274 2172.4694 3681.4807 6107.7992 21.1808 -79995.0219 -1173.3346 0.0000 0.0000 0.0000 -69185.4264 0.0000 -69185.4264 -69185.4264 0.0000 -4951.3540 -4841.7537 329585.6008 -4951.3540 -4841.7537 LINE MINIMIZER BRACKET: DX 7.99222e-06 3.68638e-06 DU -0.00587766 0.00322217 DUDX -1754.09 -287.306 389.338 PRESSURE: 275 -4971.69 -192.384 -138.775 -192.384 -5237.3 1.71884 -138.775 1.71884 -4645.1 GPRESSURE: 275 -4860.13 -247.135 -117.532 -183.529 -5136.23 -3.89267 -135.701 -1.51163 -4528.89 ENERGY: 275 2172.5035 3681.4970 6107.7938 21.1820 -79995.0868 -1173.3181 0.0000 0.0000 0.0000 -69185.4286 0.0000 -69185.4286 -69185.4286 0.0000 -4951.3608 -4841.7513 329585.6008 -4951.3608 -4841.7513 LINE MINIMIZER BRACKET: DX 4.55976e-07 3.23041e-06 DU -0.0022203 0.00544247 DUDX -287.306 -203.646 389.338 LINE MINIMIZER REDUCING GRADIENT FROM 241996 TO 241.996 PRESSURE: 276 -4907.73 -191.641 -127.552 -191.641 -5181.48 -11.8049 -127.552 -11.8049 -4571.37 GPRESSURE: 276 -4843.98 -250.408 -119.136 -186.177 -5122.12 -15.696 -136.073 -19.9541 -4494.62 ENERGY: 276 2148.2857 3682.8438 6099.2841 20.6265 -80078.7420 -1152.7123 0.0000 0.0000 0.0000 -69280.4141 0.0000 -69280.4141 -69280.4141 0.0000 -4886.8587 -4820.2398 329585.6008 -4886.8587 -4820.2398 PRESSURE: 277 -4868.03 -188.03 -118.44 -188.03 -5153.67 -20.9507 -118.44 -20.9507 -4524.38 GPRESSURE: 277 -4830.44 -251.873 -122.359 -186.534 -5113.86 -23.4801 -137.716 -34.4489 -4465.24 ENERGY: 277 2167.5830 3701.3031 6091.7609 20.6381 -80163.7249 -1127.3542 0.0000 0.0000 0.0000 -69309.7941 0.0000 -69309.7941 -69309.7941 0.0000 -4848.6934 -4803.1794 329585.6008 -4848.6934 -4803.1794 PRESSURE: 278 -4860.42 -173.204 -106.113 -173.204 -5182.01 -26.4396 -106.113 -26.4396 -4509.83 GPRESSURE: 278 -4809.45 -250.562 -132.89 -181.36 -5114.71 -26.8321 -144.125 -51.4887 -4420.65 ENERGY: 278 2334.8307 3789.1931 6079.6893 22.3623 -80337.6087 -1061.9066 0.0000 0.0000 0.0000 -69173.4399 0.0000 -69173.4399 -69173.4399 0.0000 -4850.7548 -4781.6030 329585.6008 -4850.7548 -4781.6030 LINE MINIMIZER BRACKET: DX 0.000528817 0.00105763 DU -29.38 136.354 DUDX -117463 6174.29 251244 PRESSURE: 279 -4870.91 -188.547 -119.269 -188.547 -5155.16 -20.2228 -119.269 -20.2228 -4527.86 GPRESSURE: 279 -4831.68 -251.833 -121.981 -186.631 -5114.4 -22.8757 -137.508 -33.172 -4467.94 ENERGY: 279 2163.7101 3698.6889 6092.4676 20.6115 -80155.1541 -1130.1059 0.0000 0.0000 0.0000 -69309.7819 0.0000 -69309.7819 -69309.7819 0.0000 -4851.3126 -4804.6744 329585.6008 -4851.3126 -4804.6744 LINE MINIMIZER BRACKET: DX 5.28817e-05 0.00105763 DU -0.0122275 136.354 DUDX -6150.31 6174.29 251244 LINE MINIMIZER REDUCING GRADIENT FROM 246781 TO 246.781 PRESSURE: 280 -4822.74 -194.731 -118.144 -194.731 -5118.05 -15.9056 -118.144 -15.9056 -4517.88 GPRESSURE: 280 -4822.51 -255.273 -115.372 -192.355 -5105.78 -9.12197 -130.921 -19.8981 -4476.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2140.3187 3694.2241 6084.5194 19.5235 -80245.2512 -1103.8274 0.0000 0.0000 0.0000 -69410.4928 0.0000 -69410.4928 -69410.4928 0.0000 -4819.5584 -4801.5625 329585.6008 -4819.5584 -4801.5625 PRESSURE: 281 -4797.36 -199.729 -117.342 -199.729 -5106.76 -9.48345 -117.342 -9.48345 -4531.8 GPRESSURE: 281 -4814.66 -257.701 -109.239 -196.734 -5100.73 5.38806 -124.567 -5.99747 -4487.17 ENERGY: 281 2150.3309 3705.8073 6077.4901 18.9715 -80336.5374 -1072.9580 0.0000 0.0000 0.0000 -69456.8956 0.0000 -69456.8956 -69456.8956 0.0000 -4811.9715 -4800.8525 329585.6008 -4811.9715 -4800.8525 PRESSURE: 282 -4815.88 -206.79 -116.311 -206.79 -5161.97 9.59022 -116.311 9.59022 -4631.08 GPRESSURE: 282 -4803.07 -260.275 -98.1294 -202.16 -5101.47 37.0856 -112.368 24.1075 -4515.86 ENERGY: 282 2271.9306 3777.8818 6066.3784 19.4163 -80523.2995 -996.8487 0.0000 0.0000 0.0000 -69384.5412 0.0000 -69384.5412 -69384.5412 0.0000 -4869.6448 -4806.7985 329585.6008 -4869.6448 -4806.7985 LINE MINIMIZER BRACKET: DX 0.000516645 0.00103329 DU -46.4028 72.3545 DUDX -142565 -37162 178362 PRESSURE: 283 -4793.91 -201.245 -117.142 -201.245 -5108.94 -6.74471 -117.142 -6.74471 -4542.24 GPRESSURE: 283 -4812.25 -258.38 -107.231 -197.996 -5099.87 10.6422 -122.427 -0.984326 -4491.52 ENERGY: 283 2161.6545 3713.6071 6075.2766 18.9025 -80368.5174 -1061.1624 0.0000 0.0000 0.0000 -69460.2391 0.0000 -69460.2391 -69460.2391 0.0000 -4815.0324 -4801.2104 329585.6008 -4815.0324 -4801.2104 LINE MINIMIZER BRACKET: DX 0.000179125 0.000854164 DU -3.34344 75.6979 DUDX -37162 -291.364 178362 PRESSURE: 284 -4793.25 -201.884 -117.065 -201.884 -5111.08 -5.33896 -117.065 -5.33896 -4548.17 GPRESSURE: 284 -4811.16 -258.627 -106.296 -198.519 -5099.62 13.1959 -121.425 1.44587 -4493.62 ENERGY: 284 2168.4857 3718.0164 6074.2625 18.8915 -80383.8076 -1055.3359 0.0000 0.0000 0.0000 -69459.4874 0.0000 -69459.4874 -69459.4874 0.0000 -4817.4984 -4801.4660 329585.6008 -4817.4984 -4801.4660 LINE MINIMIZER BRACKET: DX 0.000179125 8.54164e-05 DU -3.34344 0.751673 DUDX -37162 -291.364 17356.3 PRESSURE: 285 -4793.82 -201.314 -117.128 -201.314 -5109.09 -6.61082 -117.128 -6.61082 -4542.8 GPRESSURE: 285 -4812.13 -258.407 -107.13 -198.053 -5099.8 10.8936 -122.321 -0.74621 -4491.72 ENERGY: 285 2162.2960 3714.0279 6075.1739 18.9008 -80370.0333 -1060.5856 0.0000 0.0000 0.0000 -69460.2203 0.0000 -69460.2203 -69460.2203 0.0000 -4815.2357 -4801.2196 329585.6008 -4815.2357 -4801.2196 LINE MINIMIZER BRACKET: DX 0.000179125 8.54164e-06 DU -3.34344 0.0187964 DUDX -37162 -291.364 1471.57 PRESSURE: 286 -4793.9 -201.253 -117.141 -201.253 -5108.96 -6.7268 -117.141 -6.7268 -4542.31 GPRESSURE: 286 -4812.23 -258.383 -107.221 -198.003 -5099.87 10.6721 -122.416 -0.955913 -4491.54 ENERGY: 286 2161.7183 3713.6490 6075.2663 18.9023 -80368.6708 -1061.1048 0.0000 0.0000 0.0000 -69460.2398 0.0000 -69460.2398 -69460.2398 0.0000 -4815.0546 -4801.2135 329585.6008 -4815.0546 -4801.2135 LINE MINIMIZER BRACKET: DX 8.54164e-07 7.68748e-06 DU -0.000700944 0.0194973 DUDX -291.364 -115.101 1471.57 LINE MINIMIZER REDUCING GRADIENT FROM 217773 TO 217.773 PRESSURE: 287 -4812.31 -208.549 -118.453 -208.549 -5109.14 -5.49477 -118.453 -5.49477 -4550.99 GPRESSURE: 287 -4818 -250.169 -111.385 -198.286 -5096.95 17.7797 -117.032 2.06559 -4505.58 ENERGY: 287 2152.0319 3707.8290 6068.2531 17.7819 -80467.1545 -1030.1818 0.0000 0.0000 0.0000 -69551.4405 0.0000 -69551.4405 -69551.4405 0.0000 -4824.1438 -4806.8457 329585.6008 -4824.1438 -4806.8457 PRESSURE: 288 -4851.87 -216.119 -119.093 -216.119 -5130.29 -3.76178 -119.093 -3.76178 -4580.22 GPRESSURE: 288 -4825.68 -242.324 -114.98 -198.717 -5096.78 25.6445 -111.102 5.86929 -4522.43 ENERGY: 288 2171.0840 3715.9796 6061.8078 17.1190 -80566.7966 -995.3091 0.0000 0.0000 0.0000 -69596.1153 0.0000 -69596.1153 -69596.1153 0.0000 -4854.1278 -4814.9638 329585.6008 -4854.1278 -4814.9638 PRESSURE: 289 -4994.71 -231.422 -117.453 -231.422 -5234.92 0.83724 -117.453 0.83724 -4700.01 GPRESSURE: 289 -4846.5 -226.824 -119.432 -199.212 -5103.69 43.3712 -96.666 15.54 -4564.28 ENERGY: 289 2295.8168 3774.2430 6050.6593 17.1207 -80769.8547 -912.9755 0.0000 0.0000 0.0000 -69544.9903 0.0000 -69544.9903 -69544.9903 0.0000 -4976.5447 -4838.1583 329585.6008 -4976.5447 -4838.1583 LINE MINIMIZER BRACKET: DX 0.000524924 0.00104985 DU -44.6749 51.1251 DUDX -129501 -40795.5 138744 PRESSURE: 290 -4876.89 -219.506 -119.075 -219.506 -5146.78 -2.81268 -119.075 -2.81268 -4600.41 GPRESSURE: 290 -4829.74 -238.697 -116.329 -198.795 -5097.48 29.4846 -108.129 7.85831 -4531.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2189.3250 3724.3367 6059.0612 16.9654 -80612.6022 -978.0577 0.0000 0.0000 0.0000 -69600.9717 0.0000 -69600.9717 -69600.9717 0.0000 -4874.6936 -4819.4424 329585.6008 -4874.6936 -4819.4424 LINE MINIMIZER BRACKET: DX 0.000239287 0.000810561 DU -4.85634 55.9814 DUDX -40795.5 -159.446 138744 LINE MINIMIZER REDUCING GRADIENT FROM 255826 TO 255.826 PRESSURE: 291 -4897.9 -211.073 -119.313 -211.073 -5164.31 15.8892 -119.313 15.8892 -4581.24 GPRESSURE: 291 -4834.75 -218.368 -125.141 -187.134 -5110.31 50.3758 -108.26 23.3533 -4533.94 ENERGY: 291 2173.6297 3720.1826 6051.7992 16.4686 -80712.0973 -938.3914 0.0000 0.0000 0.0000 -69688.4086 0.0000 -69688.4086 -69688.4086 0.0000 -4881.1483 -4826.3360 329585.6008 -4881.1483 -4826.3360 PRESSURE: 292 -4941.93 -203.158 -117.703 -203.158 -5206.02 35.9905 -117.703 35.9905 -4589.9 GPRESSURE: 292 -4840.94 -198.502 -132.215 -175.971 -5126.03 72.9319 -106.459 40.575 -4544.5 ENERGY: 292 2201.2064 3733.5003 6045.2265 16.3414 -80812.9947 -893.9705 0.0000 0.0000 0.0000 -69710.6906 0.0000 -69710.6906 -69710.6906 0.0000 -4912.6171 -4837.1538 329585.6008 -4912.6171 -4837.1538 PRESSURE: 293 -5098.87 -188.033 -107.241 -188.033 -5360.12 80.6327 -107.241 80.6327 -4691.48 GPRESSURE: 293 -4856.23 -159.004 -139.1 -154.007 -5164.05 123.173 -95.1151 80.4054 -4589.28 ENERGY: 293 2388.1709 3810.8490 6034.1521 17.1643 -81019.1297 -789.9525 0.0000 0.0000 0.0000 -69558.7458 0.0000 -69558.7458 -69558.7458 0.0000 -5050.1562 -4869.8555 329585.6008 -5050.1562 -4869.8555 LINE MINIMIZER BRACKET: DX 0.00046857 0.00093714 DU -22.2819 151.945 DUDX -117136 22078.6 302761 PRESSURE: 294 -4933.35 -204.412 -118.137 -204.412 -5197.87 32.6709 -118.137 32.6709 -4586.61 GPRESSURE: 294 -4839.82 -201.661 -131.271 -177.749 -5123.42 69.2062 -106.928 37.687 -4542.25 ENERGY: 294 2193.9282 3730.2407 6046.2226 16.3374 -80796.8868 -901.3381 0.0000 0.0000 0.0000 -69711.4961 0.0000 -69711.4961 -69711.4961 0.0000 -4905.9434 -4835.1623 329585.6008 -4905.9434 -4835.1623 LINE MINIMIZER BRACKET: DX 0.000394284 7.42864e-05 DU -23.0874 0.805493 DUDX -117136 -33.3542 22078.6 LINE MINIMIZER REDUCING GRADIENT FROM 211706 TO 211.706 PRESSURE: 295 -4931.51 -210.751 -101.45 -210.751 -5180.96 42.257 -101.45 42.257 -4572.74 GPRESSURE: 295 -4861.59 -205.788 -121.653 -184.845 -5123.03 73.6479 -93.7795 45.1453 -4549.19 ENERGY: 295 2175.5545 3714.4480 6039.4337 15.9338 -80877.9970 -865.4824 0.0000 0.0000 0.0000 -69798.1094 0.0000 -69798.1094 -69798.1094 0.0000 -4895.0717 -4844.5991 329585.6008 -4895.0717 -4844.5991 PRESSURE: 296 -4949.83 -217.215 -84.0704 -217.215 -5184.17 51.5417 -84.0704 51.5417 -4578.19 GPRESSURE: 296 -4885.11 -209.689 -111.8 -191.646 -5124.54 78.1917 -80.4785 52.5125 -4558.07 ENERGY: 296 2180.5805 3712.0709 6033.4170 15.8663 -80960.3798 -826.3350 0.0000 0.0000 0.0000 -69844.7801 0.0000 -69844.7801 -69844.7801 0.0000 -4904.0613 -4855.9062 329585.6008 -4904.0613 -4855.9062 PRESSURE: 297 -5047.3 -230.242 -47.4434 -230.242 -5249.73 69.0208 -47.4434 69.0208 -4646.92 GPRESSURE: 297 -4937.75 -216.408 -91.2965 -204.103 -5132 87.3871 -53.4082 66.6051 -4581.72 ENERGY: 297 2260.9839 3747.6021 6023.7331 16.7713 -81128.8462 -737.8955 0.0000 0.0000 0.0000 -69817.6513 0.0000 -69817.6513 -69817.6513 0.0000 -4981.3147 -4883.8225 329585.6008 -4981.3147 -4883.8225 LINE MINIMIZER BRACKET: DX 0.000503733 0.00100747 DU -46.6707 27.1289 DUDX -132376 -52881.6 107268 PRESSURE: 298 -4973.18 -221.408 -72.1725 -221.408 -5197.13 57.4865 -72.1725 57.4865 -4592.47 GPRESSURE: 298 -4901.78 -211.981 -105.1 -195.829 -5126.34 81.2122 -71.5516 57.2728 -4565.09 ENERGY: 298 2196.8019 3717.8955 6029.8611 16.0104 -81015.6583 -798.5542 0.0000 0.0000 0.0000 -69853.6437 0.0000 -69853.6437 -69853.6437 0.0000 -4920.9282 -4864.4037 329585.6008 -4920.9282 -4864.4037 LINE MINIMIZER BRACKET: DX 0.000333773 0.000673694 DU -8.86351 35.9924 DUDX -52881.6 -40.0677 107268 LINE MINIMIZER REDUCING GRADIENT FROM 205669 TO 205.669 PRESSURE: 299 -4971.16 -215.462 -76.2968 -215.462 -5184.8 53.6177 -76.2968 53.6177 -4593.62 GPRESSURE: 299 -4894.25 -202.217 -104.539 -187.744 -5097.83 77.3955 -70.5595 54.0512 -4543.49 ENERGY: 299 2187.4828 3704.6367 6024.3715 16.0221 -81107.3029 -762.1770 0.0000 0.0000 0.0000 -69936.9668 0.0000 -69936.9668 -69936.9668 0.0000 -4916.5282 -4845.1894 329585.6008 -4916.5282 -4845.1894 PRESSURE: 300 -4986.51 -209.923 -80.9973 -209.923 -5190.52 49.9735 -80.9973 49.9735 -4612.09 GPRESSURE: 300 -4887.22 -192.709 -104.25 -179.744 -5070.1 73.7113 -69.711 50.741 -4523.01 TIMING: 300 CPU: 122.709, 0.40442/step Wall: 122.709, 0.40442/step, 0.415654 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 2200.2213 3701.7469 6019.5654 16.4408 -81199.7985 -722.5727 0.0000 0.0000 0.0000 -69984.3967 0.0000 -69984.3967 -69984.3967 0.0000 -4929.7081 -4826.7738 329585.6008 -4929.7081 -4826.7738 PRESSURE: 301 -5070.76 -200.106 -92.1852 -200.106 -5256.88 43.8886 -92.1852 43.8886 -4701.6 GPRESSURE: 301 -4876.03 -174.367 -104.841 -164.163 -5017.59 67.0148 -68.6836 43.9592 -4485.82 ENERGY: 301 2292.5530 3726.8181 6011.8722 18.5513 -81388.3285 -633.3143 0.0000 0.0000 0.0000 -69971.8482 0.0000 -69971.8482 -69971.8482 0.0000 -5009.7458 -4793.1469 329585.6008 -5009.7458 -4793.1469 LINE MINIMIZER BRACKET: DX 0.000491089 0.000982177 DU -47.4299 12.5485 DUDX -133229 -60483.2 86456.9 PRESSURE: 302 -5012.79 -205.639 -85.4632 -205.639 -5209.14 47.3319 -85.4632 47.3319 -4640.65 GPRESSURE: 302 -4882.29 -185.013 -104.415 -173.215 -5048.05 70.9214 -69.2995 48.0735 -4507.17 ENERGY: 302 2227.4727 3707.1294 6016.0905 17.1025 -81277.1365 -687.3850 0.0000 0.0000 0.0000 -69996.7264 0.0000 -69996.7264 -69996.7264 0.0000 -4954.1930 -4812.5060 329585.6008 -4954.1930 -4812.5060 LINE MINIMIZER BRACKET: DX 0.000405444 0.000576733 DU -12.3297 24.8782 DUDX -60483.2 -109.434 86456.9 LINE MINIMIZER REDUCING GRADIENT FROM 216631 TO 216.631 PRESSURE: 303 -4997.23 -205.268 -93.7143 -205.268 -5208.18 68.7526 -93.7143 68.7526 -4608.17 GPRESSURE: 303 -4859.96 -186.8 -108.156 -178.452 -5042.04 79.4542 -75.9816 60.9128 -4479.46 ENERGY: 303 2222.9279 3691.9944 6010.4785 17.3054 -81376.0624 -646.1624 0.0000 0.0000 0.0000 -70079.5187 0.0000 -70079.5187 -70079.5187 0.0000 -4937.8597 -4793.8200 329585.6008 -4937.8597 -4793.8200 PRESSURE: 304 -4998.32 -204.648 -102.456 -204.648 -5225.14 90.2111 -102.456 90.2111 -4595.78 GPRESSURE: 304 -4838.49 -188.268 -112.293 -183.575 -5036.91 88.7201 -82.9119 74.4465 -4454.95 ENERGY: 304 2241.1865 3686.9042 6005.5515 17.8574 -81476.1346 -601.7165 0.0000 0.0000 0.0000 -70126.3515 0.0000 -70126.3515 -70126.3515 0.0000 -4939.7460 -4776.7817 329585.6008 -4939.7460 -4776.7817 PRESSURE: 305 -5049.49 -203.206 -120.549 -203.206 -5312.74 132.487 -120.549 132.487 -4631.07 GPRESSURE: 305 -4797.07 -190.808 -120.733 -193.966 -5029.31 108.602 -96.5427 102.852 -4415.3 ENERGY: 305 2346.5345 3706.7917 5997.7069 19.9691 -81679.4680 -502.9106 0.0000 0.0000 0.0000 -70111.3765 0.0000 -70111.3765 -70111.3765 0.0000 -4997.7690 -4747.2274 329585.6008 -4997.7690 -4747.2274 LINE MINIMIZER BRACKET: DX 0.000465291 0.000930582 DU -46.8328 14.975 DUDX -139376 -61827.2 94250.7 PRESSURE: 306 -5010.85 -204.208 -109.503 -204.208 -5251.25 107.046 -109.503 107.046 -4600.01 GPRESSURE: 306 -4821.86 -189.434 -115.586 -187.773 -5033.39 96.3637 -88.3325 85.4692 -4437.54 ENERGY: 306 2271.9590 3690.0015 6002.1372 18.5359 -81556.2234 -564.1209 0.0000 0.0000 0.0000 -70137.7107 0.0000 -70137.7107 -70137.7107 0.0000 -4954.0362 -4764.2631 329585.6008 -4954.0362 -4764.2631 LINE MINIMIZER BRACKET: DX 0.000369198 0.000561384 DU -11.3592 26.3342 DUDX -61827.2 -88.9272 94250.7 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 305817 TO 305.817 PRESSURE: 307 -4705.22 -160.702 67.2041 -160.702 -4590.4 -26.1284 67.2041 -26.1284 -4577.95 GPRESSURE: 307 -4871.53 -155.568 -0.684818 -129.541 -4802.63 -15.2304 52.7515 -28.5483 -4685.05 ENERGY: 307 2802.0431 3781.0955 6001.3958 15.8187 -81496.5962 -568.9558 0.0000 0.0000 0.0000 -69465.1990 0.0000 -69465.1990 -69465.1990 0.0000 -4624.5241 -4786.4038 329585.6008 -4624.5241 -4786.4038 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 672.512 DUDX -305817 -305817 961551 PRESSURE: 308 -4912.95 -196.843 -73.5008 -196.843 -5069.57 71.4119 -73.5008 71.4119 -4543.01 GPRESSURE: 308 -4817.08 -184.361 -93.5736 -176.268 -4961.97 66.681 -60.2356 55.2941 -4458.51 ENERGY: 308 2214.6382 3664.7487 6000.8793 16.6008 -81541.8124 -568.1260 0.0000 0.0000 0.0000 -70213.0715 0.0000 -70213.0715 -70213.0715 0.0000 -4841.8453 -4745.8543 329585.6008 -4841.8453 -4745.8543 LINE MINIMIZER BRACKET: DX 0.000493788 0.00155421 DU -75.3608 747.872 DUDX -305817 685.187 961551 PRESSURE: 309 -4922.05 -197.669 -77.2836 -197.669 -5087.07 74.8843 -77.2836 74.8843 -4547.23 GPRESSURE: 309 -4817.08 -184.96 -95.9251 -177.492 -4968.63 69.5846 -63.2046 58.248 -4455.31 ENERGY: 309 2215.0032 3665.9849 6000.9760 16.7557 -81543.2428 -567.8108 0.0000 0.0000 0.0000 -70212.3339 0.0000 -70212.3339 -70212.3339 0.0000 -4852.1151 -4747.0068 329585.6008 -4852.1151 -4747.0068 LINE MINIMIZER BRACKET: DX 4.93788e-05 0.00155421 DU -0.737556 747.872 DUDX -29915.2 685.187 961551 PRESSURE: 310 -4913.85 -196.925 -73.8805 -196.925 -5071.31 71.758 -73.8805 71.758 -4543.43 GPRESSURE: 310 -4817.07 -184.42 -93.8097 -176.39 -4962.63 66.9706 -60.5337 55.5884 -4458.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2214.6212 3664.8593 6000.8887 16.6160 -81541.9565 -568.0954 0.0000 0.0000 0.0000 -70213.0668 0.0000 -70213.0668 -70213.0668 0.0000 -4842.8640 -4745.9641 329585.6008 -4842.8640 -4745.9641 LINE MINIMIZER BRACKET: DX 4.93788e-06 0.00155421 DU -0.00468603 747.872 DUDX -2374.41 685.187 961551 PRESSURE: 311 -4913.14 -196.859 -73.5811 -196.859 -5069.93 71.484 -73.5811 71.484 -4543.1 GPRESSURE: 311 -4817.07 -184.373 -93.6237 -176.292 -4962.11 66.7413 -60.2989 55.3552 -4458.45 ENERGY: 311 2214.6337 3664.7716 6000.8812 16.6040 -81541.8414 -568.1196 0.0000 0.0000 0.0000 -70213.0705 0.0000 -70213.0705 -70213.0705 0.0000 -4842.0573 -4745.8758 329585.6008 -4842.0573 -4745.8758 LINE MINIMIZER BRACKET: DX 1.03519e-06 0.00155421 DU -0.000912265 747.872 DUDX 43.7705 685.187 961551 PRESSURE: 312 -4912.95 -196.843 -73.5008 -196.843 -5069.57 71.4119 -73.5008 71.4119 -4543.01 GPRESSURE: 312 -4817.08 -184.361 -93.5736 -176.268 -4961.97 66.681 -60.2356 55.2941 -4458.51 ENERGY: 312 2214.6382 3664.7487 6000.8793 16.6008 -81541.8124 -568.1260 0.0000 0.0000 0.0000 -70213.0715 0.0000 -70213.0715 -70213.0715 0.0000 -4841.8453 -4745.8543 329585.6008 -4841.8453 -4745.8543 LINE MINIMIZER REDUCING GRADIENT FROM 126987 TO 126.987 PRESSURE: 313 -4860.24 -199.917 -73.8221 -199.917 -5024.87 77.894 -73.8221 77.894 -4499.19 GPRESSURE: 313 -4809.83 -190.127 -95.5963 -179.36 -4971.21 74.2453 -63.332 62.1813 -4456.01 ENERGY: 313 2195.8780 3651.8291 5999.9055 15.8696 -81543.1229 -571.3931 0.0000 0.0000 0.0000 -70251.0339 0.0000 -70251.0339 -70251.0339 0.0000 -4794.7653 -4745.6830 329585.6008 -4794.7653 -4745.6830 PRESSURE: 314 -4809.24 -202.901 -74.0429 -202.901 -4981.96 84.5416 -74.0429 84.5416 -4457.51 GPRESSURE: 314 -4802.89 -195.817 -97.6414 -182.416 -4980.71 81.8937 -66.4297 69.0943 -4454.2 ENERGY: 314 2183.9988 3642.1101 5999.1069 15.3421 -81544.3898 -574.2179 0.0000 0.0000 0.0000 -70278.0498 0.0000 -70278.0498 -70278.0498 0.0000 -4749.5734 -4745.9347 329585.6008 -4749.5734 -4745.9347 PRESSURE: 315 -4712.59 -208.619 -74.2821 -208.619 -4902.01 98.184 -74.2821 98.184 -4380.67 GPRESSURE: 315 -4790.18 -207.026 -101.85 -188.418 -5001.01 97.3166 -72.6882 82.9093 -4452.78 ENERGY: 315 2180.8445 3632.2824 5998.0405 14.8844 -81546.9602 -578.5919 0.0000 0.0000 0.0000 -70299.5002 0.0000 -70299.5002 -70299.5002 0.0000 -4665.0918 -4747.9911 329585.6008 -4665.0918 -4747.9911 PRESSURE: 316 -4540.75 -219.054 -73.8303 -219.054 -4764.97 127.063 -73.8303 127.063 -4253.75 GPRESSURE: 316 -4769.68 -228.869 -110.307 -199.909 -5046.32 129.074 -85.118 111.052 -4459.74 ENERGY: 316 2256.5921 3651.1860 5997.9551 16.2630 -81552.1831 -582.4688 0.0000 0.0000 0.0000 -70212.6557 0.0000 -70212.6557 -70212.6557 0.0000 -4519.8208 -4758.5808 329585.6008 -4519.8208 -4758.5808 LINE MINIMIZER BRACKET: DX 0.000683175 0.00136635 DU -21.4504 86.8446 DUDX -63181.2 355.076 126624 PRESSURE: 317 -4721.95 -208.074 -74.2857 -208.074 -4909.71 96.7833 -74.2857 96.7833 -4388 GPRESSURE: 317 -4791.4 -205.927 -101.439 -187.839 -4998.95 95.7482 -72.0753 81.5116 -4452.82 ENERGY: 317 2179.9256 3632.6880 5998.1155 14.8950 -81546.7301 -578.2293 0.0000 0.0000 0.0000 -70299.3353 0.0000 -70299.3353 -70299.3353 0.0000 -4673.2187 -4747.7236 329585.6008 -4673.2187 -4747.7236 LINE MINIMIZER BRACKET: DX 6.83175e-05 0.00136635 DU -0.164887 86.8446 DUDX -5986.07 355.076 126624 PRESSURE: 318 -4713.52 -208.564 -74.28 -208.564 -4902.78 98.0443 -74.28 98.0443 -4381.4 GPRESSURE: 318 -4790.3 -206.915 -101.806 -188.359 -5000.8 97.1606 -72.6244 82.7702 -4452.78 ENERGY: 318 2180.7403 3632.3172 5998.0477 14.8851 -81546.9344 -578.5564 0.0000 0.0000 0.0000 -70299.5005 0.0000 -70299.5005 -70299.5005 0.0000 -4665.8977 -4747.9601 329585.6008 -4665.8977 -4747.9601 LINE MINIMIZER BRACKET: DX 6.14857e-05 6.83175e-06 DU -0.165167 0.000279913 DUDX -5986.07 -278.886 355.076 LINE MINIMIZER REDUCING GRADIENT FROM 137505 TO 137.505 PRESSURE: 319 -4713.04 -201.85 -83.6623 -201.85 -4890.72 89.4483 -83.6623 89.4483 -4384.13 GPRESSURE: 319 -4779.57 -202.927 -103.82 -182.123 -4980.28 95.7429 -80.5419 81.831 -4443.36 ENERGY: 319 2177.5631 3625.6313 5996.1925 14.5839 -81583.9846 -582.7559 0.0000 0.0000 0.0000 -70352.7697 0.0000 -70352.7697 -70352.7697 0.0000 -4662.6285 -4734.4008 329585.6008 -4662.6285 -4734.4008 PRESSURE: 320 -4718.31 -195.249 -92.8638 -195.249 -4883.62 81.0478 -92.8638 81.0478 -4391.58 GPRESSURE: 320 -4770.38 -198.786 -105.604 -175.668 -4960.44 94.8137 -88.3448 81.0948 -4434.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2187.1519 3627.9582 5994.6982 14.4733 -81621.0649 -585.6363 0.0000 0.0000 0.0000 -70382.4196 0.0000 -70382.4196 -70382.4196 0.0000 -4664.5021 -4721.8352 329585.6008 -4664.5021 -4721.8352 PRESSURE: 321 -4746.15 -182.454 -110.677 -182.454 -4884.47 64.5491 -110.677 64.5491 -4421.14 GPRESSURE: 321 -4756.7 -190.191 -108.451 -162.124 -4922.98 94.219 -103.592 80.1172 -4419.97 ENERGY: 321 2244.3780 3659.8160 5992.7842 14.7875 -81695.5139 -587.4726 0.0000 0.0000 0.0000 -70371.2208 0.0000 -70371.2208 -70371.2208 0.0000 -4683.9173 -4699.8873 329585.6008 -4683.9173 -4699.8873 LINE MINIMIZER BRACKET: DX 0.00047321 0.00094642 DU -29.65 11.1988 DUDX -87609.3 -37813.1 61555.5 PRESSURE: 322 -4726.27 -190.277 -99.7387 -190.277 -4881.63 74.7319 -99.7387 74.7319 -4400.57 GPRESSURE: 322 -4764.52 -195.521 -106.795 -170.58 -4945.89 94.3978 -94.2028 80.6449 -4428.7 ENERGY: 322 2202.9772 3635.8066 5993.8012 14.5111 -81649.4207 -586.9520 0.0000 0.0000 0.0000 -70389.2765 0.0000 -70389.2765 -70389.2765 0.0000 -4669.4909 -4713.0351 329585.6008 -4669.4909 -4713.0351 LINE MINIMIZER BRACKET: DX 0.000360423 0.000585997 DU -6.85692 18.0557 DUDX -37813.1 59.0412 61555.5 LINE MINIMIZER REDUCING GRADIENT FROM 140290 TO 140.29 PRESSURE: 323 -4755.01 -199.75 -97.0314 -199.75 -4933.33 74.7739 -97.0314 74.7739 -4452.19 GPRESSURE: 323 -4778.6 -209.037 -99.9672 -178.593 -4976.47 96.3944 -91.0732 86.687 -4454.78 ENERGY: 323 2196.2618 3635.0044 5992.2516 14.4166 -81683.5472 -589.3560 0.0000 0.0000 0.0000 -70434.9686 0.0000 -70434.9686 -70434.9686 0.0000 -4713.5104 -4736.6160 329585.6008 -4713.5104 -4736.6160 PRESSURE: 324 -4789.54 -209.125 -93.9383 -209.125 -4991.82 75.3489 -93.9383 75.3489 -4510.35 GPRESSURE: 324 -4793.91 -222.516 -92.9796 -186.517 -5009.73 99.34 -87.8349 93.7029 -4483.32 ENERGY: 324 2209.6849 3642.0736 5991.0154 14.4870 -81717.8208 -590.4240 0.0000 0.0000 0.0000 -70450.9839 0.0000 -70450.9839 -70450.9839 0.0000 -4763.9024 -4762.3176 329585.6008 -4763.9024 -4762.3176 PRESSURE: 325 -4875.63 -227.619 -86.8309 -227.619 -5128.23 78.0473 -86.8309 78.0473 -4646.91 GPRESSURE: 325 -4827.85 -249.532 -78.8142 -202.261 -5083.34 108.14 -81.3904 110.763 -4548.21 ENERGY: 325 2297.4441 3679.9725 5989.4837 15.1369 -81786.6075 -588.5320 0.0000 0.0000 0.0000 -70393.1023 0.0000 -70393.1023 -70393.1023 0.0000 -4883.5896 -4819.7956 329585.6008 -4883.5896 -4819.7956 LINE MINIMIZER BRACKET: DX 0.000431598 0.000863196 DU -16.0153 57.8816 DUDX -71538.7 -2412.06 137071 PRESSURE: 326 -4797.12 -210.997 -93.2857 -210.997 -5004.26 75.5451 -93.2857 75.5451 -4522.8 GPRESSURE: 326 -4797.09 -225.22 -91.5764 -188.104 -5016.62 100.061 -87.1882 95.2448 -4489.35 ENERGY: 326 2214.7967 3644.4355 5990.8058 14.5211 -81724.6755 -590.4771 0.0000 0.0000 0.0000 -70450.5935 0.0000 -70450.5935 -70450.5935 0.0000 -4774.7254 -4767.6896 329585.6008 -4774.7254 -4767.6896 LINE MINIMIZER BRACKET: DX 0.000431598 8.63196e-05 DU -16.0153 0.390372 DUDX -71538.7 -2412.06 11460.7 PRESSURE: 327 -4790.83 -209.441 -93.8262 -209.441 -4993.97 75.3786 -93.8262 75.3786 -4512.48 GPRESSURE: 327 -4794.45 -222.977 -92.7358 -186.785 -5010.92 99.4597 -87.7239 93.9653 -4484.35 ENERGY: 327 2210.5157 3642.4616 5990.9780 14.4925 -81719.0087 -590.4371 0.0000 0.0000 0.0000 -70450.9979 0.0000 -70450.9979 -70450.9979 0.0000 -4765.7618 -4763.2409 329585.6008 -4765.7618 -4763.2409 LINE MINIMIZER BRACKET: DX 1.50126e-05 7.1307e-05 DU -0.0140176 0.40439 DUDX -2412.06 -0.519416 11460.7 LINE MINIMIZER REDUCING GRADIENT FROM 140410 TO 140.41 PRESSURE: 328 -4789.33 -206.045 -93.3841 -206.045 -4982.51 64.3885 -93.3841 64.3885 -4495.35 GPRESSURE: 328 -4809.55 -226.187 -93.191 -184.538 -5008.85 83.8166 -90.1662 80.8834 -4481.95 ENERGY: 328 2195.2019 3632.3421 5989.4667 14.6101 -81735.8357 -593.5129 0.0000 0.0000 0.0000 -70497.7277 0.0000 -70497.7277 -70497.7277 0.0000 -4755.7313 -4766.7833 329585.6008 -4755.7313 -4766.7833 PRESSURE: 329 -4792.75 -202.679 -92.9266 -202.679 -4976.17 53.0658 -92.9266 53.0658 -4483.12 GPRESSURE: 329 -4824.89 -229.477 -93.9022 -182.436 -5007.65 68.0882 -92.8994 67.7439 -4480.25 ENERGY: 329 2190.7112 3628.2681 5988.1973 15.0799 -81752.7165 -595.2542 0.0000 0.0000 0.0000 -70525.7143 0.0000 -70525.7143 -70525.7143 0.0000 -4750.6819 -4770.9310 329585.6008 -4750.6819 -4770.9310 PRESSURE: 330 -4813.85 -195.787 -91.7651 -195.787 -4978.53 29.9546 -91.7651 29.9546 -4473.68 GPRESSURE: 330 -4855.8 -236.113 -95.8969 -178.481 -5007.58 37 -99.0047 41.8259 -4479.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2214.1637 3638.2150 5986.3945 17.0623 -81786.4847 -594.7377 0.0000 0.0000 0.0000 -70525.3869 0.0000 -70525.3869 -70525.3869 0.0000 -4755.3530 -4780.8361 329585.6008 -4755.3530 -4780.8361 LINE MINIMIZER BRACKET: DX 0.000399025 0.000798051 DU -27.9866 0.32742 DUDX -93436.6 -46531.3 47171.3 PRESSURE: 331 -4800.79 -199.249 -92.3793 -199.249 -4974.75 41.7395 -92.3793 41.7395 -4475.97 GPRESSURE: 331 -4840.12 -232.712 -94.7816 -180.391 -5007.15 52.6662 -95.804 54.8886 -4479.35 ENERGY: 331 2196.9303 3630.1871 5987.1807 15.8895 -81769.4235 -595.6657 0.0000 0.0000 0.0000 -70534.9017 0.0000 -70534.9017 -70534.9017 0.0000 -4750.5023 -4775.5396 329585.6008 -4750.5023 -4775.5396 LINE MINIMIZER BRACKET: DX 0.000395538 0.000402513 DU -9.18743 9.51485 DUDX -46531.3 -80.2171 47171.3 LINE MINIMIZER REDUCING GRADIENT FROM 121401 TO 121.401 PRESSURE: 332 -4807.95 -197.794 -93.2602 -197.794 -4983.75 40.0299 -93.2602 40.0299 -4466.57 GPRESSURE: 332 -4848.91 -235.138 -96.2627 -181.812 -5020.72 51.1186 -99.575 51.4574 -4488.65 ENERGY: 332 2183.3158 3617.8884 5985.8429 16.3727 -81784.5031 -595.0954 0.0000 0.0000 0.0000 -70576.1787 0.0000 -70576.1787 -70576.1787 0.0000 -4752.7576 -4786.0918 329585.6008 -4752.7576 -4786.0918 PRESSURE: 333 -4818.87 -196.074 -93.8407 -196.074 -4996.73 38.5319 -93.8407 38.5319 -4461.71 GPRESSURE: 333 -4857.6 -237.34 -97.6628 -183.006 -5034.28 49.6775 -103.257 48.1154 -4498.45 ENERGY: 333 2178.1926 3609.2955 5984.6832 16.9519 -81799.6646 -593.4388 0.0000 0.0000 0.0000 -70603.9804 0.0000 -70603.9804 -70603.9804 0.0000 -4759.1050 -4796.7778 329585.6008 -4759.1050 -4796.7778 PRESSURE: 334 -4852.15 -191.83 -93.9701 -191.83 -5034.4 36.4762 -93.9701 36.4762 -4465.8 GPRESSURE: 334 -4874.93 -241.045 -100.098 -184.722 -5061.21 47.4534 -110.224 42.0349 -4519.7 ENERGY: 334 2193.3725 3603.2009 5982.8888 18.3991 -81830.2466 -586.9003 0.0000 0.0000 0.0000 -70619.2856 0.0000 -70619.2856 -70619.2856 0.0000 -4784.1184 -4818.6148 329585.6008 -4784.1184 -4818.6148 PRESSURE: 335 -4962.66 -180.585 -90.6597 -180.585 -5157.34 35.8517 -90.6597 35.8517 -4528.94 GPRESSURE: 335 -4907.95 -246.313 -104.087 -186.29 -5115.47 45.7045 -123.34 32.1411 -4568.04 ENERGY: 335 2325.4003 3635.0951 5981.3185 22.4634 -81892.0475 -560.9399 0.0000 0.0000 0.0000 -70488.7100 0.0000 -70488.7100 -70488.7100 0.0000 -4882.9804 -4863.8182 329585.6008 -4882.9804 -4863.8182 LINE MINIMIZER BRACKET: DX 0.000791736 0.00158347 DU -15.3052 130.576 DUDX -53248.2 14640.2 150201 PRESSURE: 336 -4843.68 -192.843 -94.0549 -192.843 -5024.97 36.8144 -94.0549 36.8144 -4463.37 GPRESSURE: 336 -4871.19 -240.334 -99.6088 -184.429 -5055.43 47.8551 -108.763 43.2773 -4514.95 ENERGY: 336 2187.2381 3603.2666 5983.2171 18.0545 -81823.6273 -588.6713 0.0000 0.0000 0.0000 -70620.5223 0.0000 -70620.5223 -70620.5223 0.0000 -4777.3387 -4813.8546 329585.6008 -4777.3387 -4813.8546 LINE MINIMIZER BRACKET: DX 0.000621134 0.000170602 DU -16.542 1.23677 DUDX -53248.2 27.1189 14640.2 LINE MINIMIZER REDUCING GRADIENT FROM 124065 TO 124.065 PRESSURE: 337 -4938.85 -201.678 -97.8126 -201.678 -5085.51 44.4057 -97.8126 44.4057 -4570.33 GPRESSURE: 337 -4887.52 -246.363 -92.9759 -192.216 -5047 54.1554 -107.194 54.2914 -4546.83 ENERGY: 337 2195.9424 3587.1788 5981.3998 17.0244 -81882.6929 -580.9865 0.0000 0.0000 0.0000 -70682.1340 0.0000 -70682.1340 -70682.1340 0.0000 -4864.8997 -4827.1193 329585.6008 -4864.8997 -4827.1193 PRESSURE: 338 -5048.54 -209.089 -102.988 -209.089 -5162.39 54.2272 -102.988 54.2272 -4696.7 GPRESSURE: 338 -4903.13 -251.455 -87.7369 -199.034 -5039.61 62.9312 -107.326 67.6197 -4583.3 ENERGY: 338 2238.3559 3587.3398 5980.5036 16.5429 -81941.9765 -569.1998 0.0000 0.0000 0.0000 -70688.4340 0.0000 -70688.4340 -70688.4340 0.0000 -4969.2096 -4842.0125 329585.6008 -4969.2096 -4842.0125 PRESSURE: 339 -5312.09 -219.955 -117.797 -219.955 -5365.7 79.7297 -117.797 79.7297 -5007.87 GPRESSURE: 339 -4933.31 -259.175 -81.7022 -210.429 -5028.63 87.0627 -112.93 100.256 -4669.99 ENERGY: 339 2424.0676 3636.8884 5981.5381 17.5247 -82061.6067 -533.3214 0.0000 0.0000 0.0000 -70534.9092 0.0000 -70534.9092 -70534.9092 0.0000 -5228.5538 -4877.3061 329585.6008 -5228.5538 -4877.3061 LINE MINIMIZER BRACKET: DX 0.000718664 0.00143733 DU -6.3 153.525 DUDX -47276.1 29621.3 184252 PRESSURE: 340 -5004.46 -206.405 -100.85 -206.405 -5130.79 50.166 -100.85 50.166 -4645.64 GPRESSURE: 340 -4897.15 -249.606 -89.6173 -196.516 -5042.33 59.247 -107.1 62.1962 -4568.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2218.0046 3585.3436 5980.7383 16.6595 -81919.0680 -574.2306 0.0000 0.0000 0.0000 -70692.5527 0.0000 -70692.5527 -70692.5527 0.0000 -4926.9664 -4836.0575 329585.6008 -4926.9664 -4836.0575 LINE MINIMIZER BRACKET: DX 0.00044139 0.000277274 DU -10.4187 4.11868 DUDX -47276.1 -69.6046 29621.3 LINE MINIMIZER REDUCING GRADIENT FROM 127645 TO 127.645 PRESSURE: 341 -5064.02 -215.896 -95.9087 -215.896 -5185.84 41.2902 -95.9087 41.2902 -4650.84 GPRESSURE: 341 -4917.6 -249.404 -82.0241 -201.641 -5060.96 51.5594 -92.2286 55.63 -4538.08 ENERGY: 341 2224.6550 3570.6930 5979.3601 15.4189 -81977.4034 -561.6357 0.0000 0.0000 0.0000 -70748.9120 0.0000 -70748.9120 -70748.9120 0.0000 -4966.9013 -4838.8795 329585.6008 -4966.9013 -4838.8795 PRESSURE: 342 -5139.13 -226.606 -90.3253 -226.606 -5258.96 34.6188 -90.3253 34.6188 -4675.64 GPRESSURE: 342 -4938.34 -250.501 -73.4583 -208.103 -5082.39 46.4161 -76.4945 51.5763 -4511.72 ENERGY: 342 2269.0135 3570.2615 5978.9949 15.4142 -82036.2577 -544.8409 0.0000 0.0000 0.0000 -70747.4146 0.0000 -70747.4146 -70747.4146 0.0000 -5024.5744 -4844.1517 329585.6008 -5024.5744 -4844.1517 LINE MINIMIZER BRACKET: DX 0.000671451 0.000671451 DU -56.3593 1.49744 DUDX -127645 -40745.5 45277.1 PRESSURE: 343 -5097.71 -220.817 -93.3456 -220.817 -5218.18 37.8297 -93.3456 37.8297 -4660.2 GPRESSURE: 343 -4927.4 -249.757 -78.0794 -204.528 -5070.7 48.7891 -84.8788 53.3768 -4525.11 ENERGY: 343 2241.0093 3568.7179 5979.0624 15.2675 -82005.2395 -554.1967 0.0000 0.0000 0.0000 -70755.3789 0.0000 -70755.3789 -70755.3789 0.0000 -4992.0319 -4841.0700 329585.6008 -4992.0319 -4841.0700 LINE MINIMIZER BRACKET: DX 0.000318304 0.000353148 DU -6.46692 7.96436 DUDX -40745.5 141.693 45277.1 PRESSURE: 344 -5094.21 -220.336 -93.6097 -220.336 -5214.79 38.1487 -93.6097 38.1487 -4659.09 GPRESSURE: 344 -4926.45 -249.73 -78.4851 -204.248 -5069.72 49.0365 -85.6235 53.5714 -4526.39 ENERGY: 344 2238.9939 3568.7717 5979.0820 15.2704 -82002.4740 -554.9829 0.0000 0.0000 0.0000 -70755.3389 0.0000 -70755.3389 -70755.3389 0.0000 -4989.3669 -4840.8531 329585.6008 -4989.3669 -4840.8531 LINE MINIMIZER BRACKET: DX 3.18304e-05 0.000353148 DU -0.0400716 7.96436 DUDX -3937.83 141.693 45277.1 PRESSURE: 345 -5097.36 -220.77 -93.3744 -220.77 -5217.85 37.8567 -93.3744 37.8567 -4660.1 GPRESSURE: 345 -4927.31 -249.756 -78.1221 -204.501 -5070.61 48.8089 -84.9558 53.3915 -4525.25 ENERGY: 345 2240.8040 3568.7219 5979.0643 15.2677 -82004.9679 -554.2757 0.0000 0.0000 0.0000 -70755.3858 0.0000 -70755.3858 -70755.3858 0.0000 -4991.7695 -4841.0539 329585.6008 -4991.7695 -4841.0539 LINE MINIMIZER BRACKET: DX 2.86473e-05 3.18304e-06 DU -0.046942 0.00687038 DUDX -3937.83 -266.183 141.693 PRESSURE: 346 -5097.39 -220.775 -93.3718 -220.775 -5217.89 37.8537 -93.3718 37.8537 -4660.11 GPRESSURE: 346 -4927.32 -249.756 -78.1181 -204.504 -5070.62 48.8067 -84.9484 53.3898 -4525.23 ENERGY: 346 2240.8244 3568.7215 5979.0641 15.2677 -82004.9960 -554.2678 0.0000 0.0000 0.0000 -70755.3861 0.0000 -70755.3861 -70755.3861 0.0000 -4991.7968 -4841.0565 329585.6008 -4991.7968 -4841.0565 LINE MINIMIZER BRACKET: DX 3.18304e-07 2.86473e-06 DU -0.000282514 0.0071529 DUDX -266.183 -225.393 141.693 PRESSURE: 347 -5097.42 -220.78 -93.3682 -220.78 -5217.92 37.8507 -93.3682 37.8507 -4660.12 GPRESSURE: 347 -4927.32 -249.757 -78.1134 -204.507 -5070.63 48.8043 -84.9405 53.3879 -4525.22 ENERGY: 347 2240.8429 3568.7211 5979.0639 15.2677 -82005.0202 -554.2607 0.0000 0.0000 0.0000 -70755.3853 0.0000 -70755.3853 -70755.3853 0.0000 -4991.8201 -4841.0577 329585.6008 -4991.8201 -4841.0577 LINE MINIMIZER BRACKET: DX 3.18304e-07 2.86473e-07 DU -0.000282514 0.000837431 DUDX -266.183 -225.393 -188.689 PRESSURE: 348 -5097.39 -220.775 -93.3718 -220.775 -5217.89 37.8537 -93.3718 37.8537 -4660.11 GPRESSURE: 348 -4927.32 -249.756 -78.1181 -204.504 -5070.62 48.8067 -84.9484 53.3898 -4525.23 ENERGY: 348 2240.8244 3568.7215 5979.0641 15.2677 -82004.9960 -554.2678 0.0000 0.0000 0.0000 -70755.3861 0.0000 -70755.3861 -70755.3861 0.0000 -4991.7968 -4841.0565 329585.6008 -4991.7968 -4841.0565 LINE MINIMIZER REDUCING GRADIENT FROM 107775 TO 107.775 PRESSURE: 349 -5061.13 -222.605 -90.9937 -222.605 -5192.78 46.7363 -90.9937 46.7363 -4642.15 GPRESSURE: 349 -4923.11 -249.649 -80.936 -206.874 -5071.64 55.296 -84.2751 58.6192 -4536.45 ENERGY: 349 2227.5691 3559.9842 5977.8605 15.3039 -82019.8723 -547.9308 0.0000 0.0000 0.0000 -70787.0854 0.0000 -70787.0854 -70787.0854 0.0000 -4965.3490 -4843.7333 329585.6008 -4965.3490 -4843.7333 PRESSURE: 350 -5027.93 -224.166 -88.8879 -224.166 -5171.35 55.9545 -88.8879 55.9545 -4628.41 GPRESSURE: 350 -4918.86 -249.366 -84.0491 -209.059 -5073.27 62.0726 -83.9633 64.1656 -4548.56 TIMING: 350 CPU: 155.788, 0.661575/step Wall: 155.788, 0.661575/step, 0.670763 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 2221.4171 3554.3714 5976.7957 15.4206 -82034.8548 -540.8809 0.0000 0.0000 0.0000 -70807.7309 0.0000 -70807.7309 -70807.7309 0.0000 -4942.5633 -4846.8968 329585.6008 -4942.5633 -4846.8968 PRESSURE: 351 -4970.72 -226.522 -84.9115 -226.522 -5139.64 75.5288 -84.9115 75.5288 -4613.17 GPRESSURE: 351 -4910.19 -248.332 -90.625 -212.904 -5078.43 76.636 -83.8912 76.3169 -4574.99 ENERGY: 351 2230.6865 3552.5669 5975.0702 15.8927 -82065.0114 -524.6365 0.0000 0.0000 0.0000 -70815.4316 0.0000 -70815.4316 -70815.4316 0.0000 -4907.8448 -4854.5367 329585.6008 -4907.8448 -4854.5367 PRESSURE: 352 -4893.1 -228.06 -78.392 -228.06 -5120.05 119.423 -78.392 119.423 -4631.87 GPRESSURE: 352 -4892.04 -244.295 -106.047 -218.497 -5095.95 110.098 -86.822 104.861 -4636.62 ENERGY: 352 2337.4405 3586.9167 5973.0986 17.7709 -82126.0131 -483.3466 0.0000 0.0000 0.0000 -70694.1332 0.0000 -70694.1332 -70694.1332 0.0000 -4881.6735 -4874.8668 329585.6008 -4881.6735 -4874.8668 LINE MINIMIZER BRACKET: DX 0.000690335 0.00138067 DU -7.7007 121.298 DUDX -43510.9 21630.5 154832 PRESSURE: 353 -4988.17 -225.867 -86.1631 -225.867 -5148.42 68.901 -86.1631 68.901 -4616.34 GPRESSURE: 353 -4913 -248.751 -88.3707 -211.72 -5076.41 71.6747 -83.8029 72.1529 -4565.89 ENERGY: 353 2224.4263 3551.7699 5975.5814 15.7021 -82054.9876 -530.3128 0.0000 0.0000 0.0000 -70817.8206 0.0000 -70817.8206 -70817.8206 0.0000 -4917.6421 -4851.7672 329585.6008 -4917.6421 -4851.7672 LINE MINIMIZER BRACKET: DX 0.000462608 0.000227727 DU -10.0898 2.38906 DUDX -43510.9 42.0299 21630.5 LINE MINIMIZER REDUCING GRADIENT FROM 105244 TO 105.244 PRESSURE: 354 -4935.13 -227.448 -88.2916 -227.448 -5059.21 59.5174 -88.2916 59.5174 -4577.1 GPRESSURE: 354 -4913.02 -244.973 -89.7072 -213.967 -5033.81 59.7979 -83.0246 60.7465 -4559.67 ENERGY: 354 2209.6727 3549.2600 5971.8992 15.6380 -82096.0150 -516.4723 0.0000 0.0000 0.0000 -70866.0174 0.0000 -70866.0174 -70866.0174 0.0000 -4857.1469 -4835.4995 329585.6008 -4857.1469 -4835.4995 PRESSURE: 355 -4894.41 -229.876 -89.1641 -229.876 -4983.7 51.5535 -89.1641 51.5535 -4551.21 GPRESSURE: 355 -4914.1 -242.342 -90.4121 -217.429 -4993.89 49.6468 -81.8287 51.1252 -4556.15 ENERGY: 355 2220.9605 3557.9271 5968.6390 16.0310 -82137.2508 -500.0311 0.0000 0.0000 0.0000 -70873.7243 0.0000 -70873.7243 -70873.7243 0.0000 -4809.7758 -4821.3788 329585.6008 -4809.7758 -4821.3788 PRESSURE: 356 -4850.48 -236.46 -87.0479 -236.46 -4873.41 40.1196 -87.0479 40.1196 -4538.97 GPRESSURE: 356 -4920.04 -239.704 -89.8858 -227.122 -4921.95 34.942 -78.0883 37.1062 -4556.48 ENERGY: 356 2320.7738 3608.4204 5963.4952 18.2540 -82220.4395 -459.1648 0.0000 0.0000 0.0000 -70768.6609 0.0000 -70768.6609 -70768.6609 0.0000 -4754.2875 -4799.4885 329585.6008 -4754.2875 -4799.4885 LINE MINIMIZER BRACKET: DX 0.000650257 0.00130051 DU -7.70694 105.063 DUDX -42877.8 19123.2 142130 PRESSURE: 357 -4905.59 -229.039 -89.0058 -229.039 -5005.52 53.8443 -89.0058 53.8443 -4557.72 GPRESSURE: 357 -4913.58 -243.038 -90.2369 -216.23 -5005.89 52.5742 -82.2178 53.8925 -4556.88 ENERGY: 357 2214.7107 3554.0634 5969.5991 15.8599 -82124.4516 -505.3848 0.0000 0.0000 0.0000 -70875.6034 0.0000 -70875.6034 -70875.6034 0.0000 -4822.9437 -4825.4520 329585.6008 -4822.9437 -4825.4520 LINE MINIMIZER BRACKET: DX 0.000449533 0.000200724 DU -9.58597 1.87903 DUDX -42877.8 21.9802 19123.2 LINE MINIMIZER REDUCING GRADIENT FROM 107205 TO 107.205 PRESSURE: 358 -4909.37 -235.757 -90.2133 -235.757 -5014.83 44.6648 -90.2133 44.6648 -4554.89 GPRESSURE: 358 -4917.96 -244.965 -87.2908 -221.454 -5019.05 43.6756 -77.8392 44.8619 -4533.06 ENERGY: 358 2214.3665 3560.3285 5965.8568 16.7274 -82189.9445 -490.4655 0.0000 0.0000 0.0000 -70923.1309 0.0000 -70923.1309 -70923.1309 0.0000 -4826.3608 -4823.3561 329585.6008 -4826.3608 -4823.3561 PRESSURE: 359 -4924.4 -241.128 -92.4248 -241.128 -5037.64 36.3803 -92.4248 36.3803 -4565.69 GPRESSURE: 359 -4923.16 -245.533 -85.5578 -225.206 -5035.27 35.7914 -74.8174 36.6158 -4511.49 ENERGY: 359 2236.9318 3576.9409 5962.8742 18.7312 -82255.6301 -473.3321 0.0000 0.0000 0.0000 -70933.4840 0.0000 -70933.4840 -70933.4840 0.0000 -4842.5769 -4823.3065 329585.6008 -4842.5769 -4823.3065 PRESSURE: 360 -4989.21 -247.308 -98.8742 -247.308 -5124.58 22.5566 -98.8742 22.5566 -4628.24 GPRESSURE: 360 -4937.1 -241.967 -84.8634 -227.719 -5077.69 23.1106 -71.8525 22.0924 -4475.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2351.9432 3641.0753 5959.4199 26.2605 -82388.1278 -432.2654 0.0000 0.0000 0.0000 -70841.6942 0.0000 -70841.6942 -70841.6942 0.0000 -4914.0068 -4829.9510 329585.6008 -4914.0068 -4829.9510 LINE MINIMIZER BRACKET: DX 0.000613449 0.0012269 DU -10.3531 91.7897 DUDX -47235.7 13363.6 136379 PRESSURE: 361 -4920.14 -240.101 -91.8771 -240.101 -5031.45 38.1102 -91.8771 38.1102 -4562.13 GPRESSURE: 361 -4921.97 -245.57 -85.8635 -224.547 -5031.43 37.4214 -75.3967 38.3509 -4516.07 ENERGY: 361 2229.9591 3572.3814 5963.4645 18.1889 -82241.1117 -477.3096 0.0000 0.0000 0.0000 -70934.4273 0.0000 -70934.4273 -70934.4273 0.0000 -4837.9059 -4823.1565 329585.6008 -4837.9059 -4823.1565 LINE MINIMIZER BRACKET: DX 0.000477904 0.000135545 DU -11.2964 0.943291 DUDX -47235.7 -79.8714 13363.6 LINE MINIMIZER REDUCING GRADIENT FROM 99914.7 TO 99.9147 PRESSURE: 362 -4939.26 -238.994 -82.4059 -238.994 -5043.43 34.7963 -82.4059 34.7963 -4587.77 GPRESSURE: 362 -4943.03 -244.425 -80.6619 -225.86 -5043.53 28.3199 -67.4671 29.9714 -4541.2 ENERGY: 362 2228.7681 3577.8333 5961.1192 18.7808 -82303.5138 -460.5747 0.0000 0.0000 0.0000 -70977.5871 0.0000 -70977.5871 -70977.5871 0.0000 -4856.8187 -4842.5875 329585.6008 -4856.8187 -4842.5875 PRESSURE: 363 -4969.49 -238.3 -71.8938 -238.3 -5067.43 33.1463 -71.8938 33.1463 -4626.87 GPRESSURE: 363 -4964.78 -243.739 -74.5969 -227.544 -5057.76 20.7183 -58.7815 23.0853 -4569.78 ENERGY: 363 2250.7513 3592.6801 5959.2613 19.7427 -82366.4582 -441.9409 0.0000 0.0000 0.0000 -70985.9638 0.0000 -70985.9638 -70985.9638 0.0000 -4887.9278 -4864.1064 329585.6008 -4887.9278 -4864.1064 PRESSURE: 364 -5062.74 -238.64 -48.2075 -238.64 -5150.99 35.3675 -48.2075 35.3675 -4744.96 GPRESSURE: 364 -5009.7 -244.156 -60.1706 -232.493 -5091.97 10.346 -39.5514 14.0971 -4636.87 ENERGY: 364 2364.2688 3650.2761 5956.9899 22.9121 -82493.5990 -398.9071 0.0000 0.0000 0.0000 -70898.0593 0.0000 -70898.0593 -70898.0593 0.0000 -4986.2320 -4912.8477 329585.6008 -4986.2320 -4912.8477 LINE MINIMIZER BRACKET: DX 0.00060804 0.00121608 DU -8.37671 87.9045 DUDX -42501.3 14858.4 129562 PRESSURE: 365 -4960.59 -238.399 -74.7447 -238.399 -5060.04 33.3951 -74.7447 33.3951 -4615.36 GPRESSURE: 365 -4959.09 -243.831 -76.277 -227.032 -5053.86 22.5289 -61.1267 24.7112 -4561.96 ENERGY: 365 2242.8217 3587.9292 5959.6967 19.4558 -82350.0564 -446.9583 0.0000 0.0000 0.0000 -70987.1113 0.0000 -70987.1113 -70987.1113 0.0000 -4878.6634 -4858.3016 329585.6008 -4878.6634 -4858.3016 LINE MINIMIZER BRACKET: DX 0.000450288 0.000157753 DU -9.52413 1.14742 DUDX -42501.3 -20.2858 14858.4 LINE MINIMIZER REDUCING GRADIENT FROM 94789.3 TO 94.7893 PRESSURE: 366 -4946.42 -244.499 -66.4768 -244.499 -5036.29 29.958 -66.4768 29.958 -4593.38 GPRESSURE: 366 -4970.52 -252.609 -73.8018 -239.356 -5052.32 23.3295 -56.9904 21.0733 -4589.25 ENERGY: 366 2227.3420 3588.8886 5957.5366 18.2094 -82389.4323 -431.2198 0.0000 0.0000 0.0000 -71028.6754 0.0000 -71028.6754 -71028.6754 0.0000 -4858.6980 -4870.6976 329585.6008 -4858.6980 -4870.6976 PRESSURE: 367 -4942.3 -250.636 -58.1119 -250.636 -5022.29 26.9419 -58.1119 26.9419 -4583.09 GPRESSURE: 367 -4982.61 -261.365 -71.6009 -251.44 -5051.99 24.58 -53.0575 17.7607 -4619.57 ENERGY: 367 2230.6743 3598.1336 5955.7309 17.5824 -82429.2558 -413.6531 0.0000 0.0000 0.0000 -71040.7878 0.0000 -71040.7878 -71040.7878 0.0000 -4849.2278 -4884.7219 329585.6008 -4849.2278 -4884.7219 PRESSURE: 368 -4964.31 -263.297 -41.5319 -263.297 -5023.9 22.2688 -41.5319 22.2688 -4597.91 GPRESSURE: 368 -5008.67 -279.033 -68.2885 -275.156 -5055.04 28.3967 -46.157 12.2185 -4689.83 ENERGY: 368 2294.4225 3641.2601 5953.1727 18.1388 -82510.4745 -372.9840 0.0000 0.0000 0.0000 -70976.4644 0.0000 -70976.4644 -70976.4644 0.0000 -4862.0401 -4917.8439 329585.6008 -4862.0401 -4917.8439 LINE MINIMIZER BRACKET: DX 0.000593688 0.00118738 DU -12.1123 64.3233 DUDX -45286.4 4343.3 104254 PRESSURE: 369 -4942.24 -249.999 -58.9572 -249.999 -5023.28 27.2094 -58.9572 27.2094 -4583.64 GPRESSURE: 369 -4981.35 -260.47 -71.813 -250.221 -5051.99 24.4201 -53.4476 18.0627 -4616.46 ENERGY: 369 2229.4905 3596.8376 5955.8956 17.6175 -82425.2694 -415.4922 0.0000 0.0000 0.0000 -71040.9203 0.0000 -71040.9203 -71040.9203 0.0000 -4849.7212 -4883.2648 329585.6008 -4849.7212 -4883.2648 LINE MINIMIZER BRACKET: DX 0.000534319 5.93688e-05 DU -12.2449 0.132542 DUDX -45286.4 -627.746 4343.3 PRESSURE: 370 -4942.25 -250.074 -58.8672 -250.074 -5023.17 27.176 -58.8672 27.176 -4583.57 GPRESSURE: 370 -4981.49 -260.573 -71.7923 -250.359 -5051.99 24.4338 -53.4072 18.0247 -4616.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2229.6112 3596.9758 5955.8773 17.6134 -82425.7084 -415.2912 0.0000 0.0000 0.0000 -71040.9220 0.0000 -71040.9220 -71040.9220 0.0000 -4849.6639 -4883.4262 329585.6008 -4849.6639 -4883.4262 LINE MINIMIZER BRACKET: DX 6.51486e-06 5.28539e-05 DU -0.00164836 0.134191 DUDX -627.746 -82.4162 4343.3 LINE MINIMIZER REDUCING GRADIENT FROM 96696.3 TO 96.6963 PRESSURE: 371 -4951.35 -249.245 -49.5398 -249.245 -5026.97 21.8035 -49.5398 21.8035 -4583.91 GPRESSURE: 371 -4989.55 -260.904 -61.324 -253.107 -5058.64 27.0961 -47.9154 17.6866 -4622.24 ENERGY: 371 2215.1190 3596.4295 5953.5101 16.2126 -82465.6693 -398.5139 0.0000 0.0000 0.0000 -71082.9120 0.0000 -71082.9120 -71082.9120 0.0000 -4854.0736 -4890.1429 329585.6008 -4854.0736 -4890.1429 PRESSURE: 372 -4969.42 -247.588 -40.6984 -247.588 -5039.77 16.8709 -40.6984 16.8709 -4594.6 GPRESSURE: 372 -4998.77 -260.362 -51.2401 -254.779 -5066.25 30.3431 -42.5189 17.7548 -4629.22 ENERGY: 372 2215.7154 3602.9735 5951.5764 15.8924 -82506.1422 -379.8500 0.0000 0.0000 0.0000 -71099.8345 0.0000 -71099.8345 -71099.8345 0.0000 -4867.9303 -4898.0818 329585.6008 -4867.9303 -4898.0818 PRESSURE: 373 -5032.69 -242.037 -25.3345 -242.037 -5093.25 8.27392 -25.3345 8.27392 -4646.41 GPRESSURE: 373 -5021.1 -256.975 -33.1917 -255.257 -5084.99 38.4367 -32.5586 19.1552 -4647.14 ENERGY: 373 2262.0747 3637.4665 5949.0123 18.4763 -82588.9594 -336.5657 0.0000 0.0000 0.0000 -71058.4954 0.0000 -71058.4954 -71058.4954 0.0000 -4924.1161 -4917.7393 329585.6008 -4924.1161 -4917.7393 LINE MINIMIZER BRACKET: DX 0.000562914 0.00112583 DU -16.9226 41.3392 DUDX -52325.4 -7884.82 81580.9 PRESSURE: 374 -4974.14 -247.113 -39.004 -247.113 -5043.44 15.9612 -39.004 15.9612 -4597.96 GPRESSURE: 374 -5000.79 -260.105 -49.2893 -254.946 -5067.91 31.0862 -41.4645 17.8418 -4630.78 ENERGY: 374 2217.6422 3605.1361 5951.2419 15.9579 -82514.3131 -375.8860 0.0000 0.0000 0.0000 -71100.2209 0.0000 -71100.2209 -71100.2209 0.0000 -4871.8483 -4899.8275 329585.6008 -4871.8483 -4899.8275 LINE MINIMIZER BRACKET: DX 0.000112583 0.00101325 DU -0.386398 41.7256 DUDX -7884.82 1019.48 81580.9 PRESSURE: 375 -4973.58 -247.158 -39.2117 -247.158 -5043.01 16.0635 -39.2117 16.0635 -4597.55 GPRESSURE: 375 -5000.56 -260.124 -49.5272 -254.92 -5067.71 30.9994 -41.5996 17.8305 -4630.6 ENERGY: 375 2217.3910 3604.8740 5951.2793 15.9482 -82513.3749 -376.3439 0.0000 0.0000 0.0000 -71100.2262 0.0000 -71100.2262 -71100.2262 0.0000 -4871.3788 -4899.6229 329585.6008 -4871.3788 -4899.6229 LINE MINIMIZER BRACKET: DX 9.96913e-05 1.28916e-05 DU -0.391614 0.00521592 DUDX -7884.82 -0.505704 1019.48 LINE MINIMIZER REDUCING GRADIENT FROM 89224.8 TO 89.2248 PRESSURE: 376 -5040.79 -245.729 -51.3179 -245.729 -5099.87 12.056 -51.3179 12.056 -4641.48 GPRESSURE: 376 -5025.45 -253.499 -56.7512 -248.206 -5087.28 30.0375 -50.9994 19.1286 -4643.02 ENERGY: 376 2221.4208 3604.2350 5948.5774 15.2576 -82569.9625 -360.0178 0.0000 0.0000 0.0000 -71140.4894 0.0000 -71140.4894 -71140.4894 0.0000 -4927.3805 -4918.5838 329585.6008 -4927.3805 -4918.5838 PRESSURE: 377 -5115.94 -244.33 -63.7057 -244.33 -5165.35 7.84116 -63.7057 7.84116 -4694.26 GPRESSURE: 377 -5051.26 -246.933 -64.4858 -241.415 -5108.07 29.055 -60.7529 20.4732 -4656.95 ENERGY: 377 2237.7191 3610.0235 5946.1570 14.9957 -82627.2324 -342.2665 0.0000 0.0000 0.0000 -71160.6035 0.0000 -71160.6035 -71160.6035 0.0000 -4991.8503 -4938.7582 329585.6008 -4991.8503 -4938.7582 PRESSURE: 378 -5289.98 -242.243 -89.374 -242.243 -5321.77 -0.256325 -89.374 -0.256325 -4825.8 GPRESSURE: 378 -5105.58 -234.604 -81.6647 -228.19 -5152.84 27.9644 -81.2608 24.3403 -4688.73 ENERGY: 378 2307.2413 3640.8890 5942.1315 15.8973 -82743.6867 -302.2711 0.0000 0.0000 0.0000 -71139.7988 0.0000 -71139.7988 -71139.7988 0.0000 -5145.8495 -4982.3790 329585.6008 -5145.8495 -4982.3790 LINE MINIMIZER BRACKET: DX 0.00056394 0.00112788 DU -20.1141 20.8047 DUDX -53513.2 -17635.3 54790.7 PRESSURE: 379 -5155.61 -243.706 -69.8561 -243.706 -5200.44 5.85643 -69.8561 5.85643 -4723.33 GPRESSURE: 379 -5064.26 -243.791 -68.4567 -238.119 -5118.62 28.7123 -65.635 21.2983 -4664.36 ENERGY: 379 2250.1555 3615.1925 5945.0741 15.0346 -82655.5007 -333.0569 0.0000 0.0000 0.0000 -71163.1008 0.0000 -71163.1008 -71163.1008 0.0000 -5026.4620 -4949.0801 329585.6008 -5026.4620 -4949.0801 LINE MINIMIZER BRACKET: DX 0.000275637 0.000852244 DU -2.49729 23.302 DUDX -17635.3 -27.5961 54790.7 LINE MINIMIZER REDUCING GRADIENT FROM 102489 TO 102.489 PRESSURE: 380 -5191.52 -246.982 -59.0035 -246.982 -5216.56 2.43295 -59.0035 2.43295 -4731.54 GPRESSURE: 380 -5087.01 -242.088 -60.0268 -236.415 -5116.28 22.1191 -58.9123 20.4057 -4667.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2252.5624 3612.0976 5941.9999 14.5114 -82707.2442 -316.8707 0.0000 0.0000 0.0000 -71202.9437 0.0000 -71202.9437 -71202.9437 0.0000 -5046.5398 -4957.0219 329585.6008 -5046.5398 -4957.0219 PRESSURE: 381 -5236.67 -250.152 -48.2622 -250.152 -5241.84 -1.1081 -48.2622 -1.1081 -4750.47 GPRESSURE: 381 -5111.13 -240.181 -51.6368 -234.557 -5115.36 15.6427 -52.347 19.6741 -4673.82 ENERGY: 381 2270.9283 3615.4805 5939.4128 14.7106 -82759.8542 -299.2314 0.0000 0.0000 0.0000 -71218.5534 0.0000 -71218.5534 -71218.5534 0.0000 -5076.3248 -4966.7695 329585.6008 -5076.3248 -4966.7695 PRESSURE: 382 -5354.36 -255.639 -27.3114 -255.639 -5319.6 -8.4411 -27.3114 -8.4411 -4819.95 GPRESSURE: 382 -5162.98 -235.335 -35.1405 -229.87 -5117.58 3.13098 -39.973 18.7468 -4693.25 ENERGY: 382 2355.7343 3641.6788 5935.6753 17.3256 -82867.4959 -259.3973 0.0000 0.0000 0.0000 -71176.4792 0.0000 -71176.4792 -71176.4792 0.0000 -5164.6370 -4991.2674 329585.6008 -5164.6370 -4991.2674 LINE MINIMIZER BRACKET: DX 0.000506945 0.00101389 DU -15.6097 42.0742 DUDX -54676.6 -6680.52 89976.7 PRESSURE: 383 -5246.78 -250.72 -46.1503 -250.72 -5247.96 -1.83767 -46.1503 -1.83767 -4755.49 GPRESSURE: 383 -5116.09 -239.727 -49.983 -234.117 -5115.32 14.3528 -51.0794 19.5391 -4675.3 ENERGY: 383 2276.5200 3616.9344 5938.9539 14.8384 -82770.4507 -295.5253 0.0000 0.0000 0.0000 -71218.7293 0.0000 -71218.7293 -71218.7293 0.0000 -5083.4086 -4968.8993 329585.6008 -5083.4086 -4968.8993 LINE MINIMIZER BRACKET: DX 0.000101389 0.0009125 DU -0.175874 42.2501 DUDX -6680.52 2943.75 89976.7 PRESSURE: 384 -5243.57 -250.549 -46.8278 -250.549 -5246.01 -1.60281 -46.8278 -1.60281 -4753.88 GPRESSURE: 384 -5114.53 -239.879 -50.5183 -234.263 -5115.35 14.7619 -51.4921 19.5858 -4674.84 ENERGY: 384 2274.6918 3616.4491 5939.0962 14.7950 -82767.1281 -296.6978 0.0000 0.0000 0.0000 -71218.7938 0.0000 -71218.7938 -71218.7938 0.0000 -5081.1558 -4968.2389 329585.6008 -5081.1558 -4968.2389 LINE MINIMIZER BRACKET: DX 6.94908e-05 3.18981e-05 DU -0.240453 0.0645791 DUDX -6680.52 -85.2993 2943.75 LINE MINIMIZER REDUCING GRADIENT FROM 112257 TO 112.257 PRESSURE: 385 -5192.2 -244.341 -48.381 -244.341 -5203.97 5.80082 -48.381 5.80082 -4739.69 GPRESSURE: 385 -5090.94 -234.844 -52.5907 -230.289 -5098.72 16.5924 -58.5038 25.1217 -4674.99 ENERGY: 385 2263.0370 3610.7070 5936.2000 15.5206 -82805.4532 -281.0828 0.0000 0.0000 0.0000 -71261.0714 0.0000 -71261.0714 -71261.0714 0.0000 -5045.2853 -4954.8820 329585.6008 -5045.2853 -4954.8820 PRESSURE: 386 -5149.94 -238.634 -49.8572 -238.634 -5171.61 13.5485 -49.8572 13.5485 -4735.56 GPRESSURE: 386 -5068.01 -230.272 -54.7897 -226.772 -5083.47 18.7575 -65.4148 30.9351 -4676.54 ENERGY: 386 2265.8435 3610.7503 5933.7049 17.0492 -82844.6936 -263.7455 0.0000 0.0000 0.0000 -71281.0911 0.0000 -71281.0911 -71281.0911 0.0000 -5019.0376 -4942.6744 329585.6008 -5019.0376 -4942.6744 PRESSURE: 387 -5093.33 -228.475 -52.305 -228.475 -5135.43 29.9335 -52.305 29.9335 -4757.08 GPRESSURE: 387 -5024.29 -222.449 -59.11 -221.063 -5056.64 23.9847 -78.8187 43.2903 -4683.54 ENERGY: 387 2314.9679 3628.1066 5929.8722 22.5407 -82925.9436 -223.7305 0.0000 0.0000 0.0000 -71254.1868 0.0000 -71254.1868 -71254.1868 0.0000 -4995.2810 -4921.4885 329585.6008 -4995.2810 -4921.4885 LINE MINIMIZER BRACKET: DX 0.000475586 0.000951172 DU -20.0198 26.9043 DUDX -65458.3 -18604.5 75525.1 PRESSURE: 388 -5135.8 -236.47 -50.4285 -236.47 -5161.46 16.7093 -50.4285 16.7093 -4736.74 GPRESSURE: 388 -5059.18 -228.555 -55.6943 -225.476 -5077.81 19.7055 -68.1455 33.3163 -4677.58 ENERGY: 388 2270.9677 3612.3663 5932.8250 17.8805 -82860.5586 -256.3818 0.0000 0.0000 0.0000 -71282.9009 0.0000 -71282.9009 -71282.9009 0.0000 -5011.3319 -4938.1892 329585.6008 -5011.3319 -4938.1892 LINE MINIMIZER BRACKET: DX 0.000188698 0.000762474 DU -1.80973 28.7141 DUDX -18604.5 12.2352 75525.1 LINE MINIMIZER REDUCING GRADIENT FROM 137827 TO 137.827 PRESSURE: 389 -5109.85 -235.693 -58.7329 -235.693 -5107.35 14.4863 -58.7329 14.4863 -4707.39 GPRESSURE: 389 -5054.46 -230.607 -60.4639 -227.552 -5053.69 18.6431 -75.7338 30.5175 -4663.17 ENERGY: 389 2264.8249 3602.4345 5928.7716 17.8059 -82911.2272 -236.8195 0.0000 0.0000 0.0000 -71334.2097 0.0000 -71334.2097 -71334.2097 0.0000 -4974.8653 -4923.7754 329585.6008 -4974.8653 -4923.7754 PRESSURE: 390 -5093.43 -234.56 -67.5285 -234.56 -5063.58 12.5461 -67.5285 12.5461 -4687.55 GPRESSURE: 390 -5049.66 -232.436 -65.9888 -229.38 -5030.55 17.8827 -84.0623 27.9897 -4649.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2268.0618 3595.7851 5924.9743 17.9578 -82962.9861 -215.3821 0.0000 0.0000 0.0000 -71371.5892 0.0000 -71371.5892 -71371.5892 0.0000 -4948.1838 -4909.8043 329585.6008 -4948.1838 -4909.8043 PRESSURE: 391 -5089.94 -230.75 -86.464 -230.75 -5005.91 9.25732 -86.464 9.25732 -4676.27 GPRESSURE: 391 -5040.19 -235.252 -79.0947 -231.933 -4986.04 16.9723 -102.908 23.4635 -4622.42 ENERGY: 391 2303.0941 3592.2932 5918.1846 18.9129 -83069.9078 -166.5267 0.0000 0.0000 0.0000 -71403.9497 0.0000 -71403.9497 -71403.9497 0.0000 -4924.0397 -4882.8852 329585.6008 -4924.0397 -4882.8852 PRESSURE: 392 -5197.59 -214.767 -129.975 -214.767 -5008.37 5.42158 -129.975 5.42158 -4765.02 GPRESSURE: 392 -5016.54 -237.132 -113.311 -231.024 -4901.97 17.2641 -150.005 16.4025 -4569.71 ENERGY: 392 2492.3441 3624.1443 5908.0148 23.2411 -83297.5967 -41.5892 0.0000 0.0000 0.0000 -71291.4416 0.0000 -71291.4416 -71291.4416 0.0000 -4990.3263 -4829.4083 329585.6008 -4990.3263 -4829.4083 LINE MINIMIZER BRACKET: DX 0.000843935 0.00168787 DU -32.3604 112.508 DUDX -72031 -4364.69 140186 PRESSURE: 393 -5093.96 -229.715 -90.4045 -229.715 -4999.15 8.71197 -90.4045 8.71197 -4678.58 GPRESSURE: 393 -5038.3 -235.687 -81.9808 -232.25 -4977.41 16.8861 -106.969 22.6468 -4617.24 ENERGY: 393 2314.7490 3593.1572 5916.9598 19.2045 -83091.8849 -155.7417 0.0000 0.0000 0.0000 -71403.5561 0.0000 -71403.5561 -71403.5561 0.0000 -4923.8972 -4877.6490 329585.6008 -4923.8972 -4877.6490 LINE MINIMIZER BRACKET: DX 0.000843935 0.000168787 DU -32.3604 0.393584 DUDX -72031 -4364.69 9473.87 PRESSURE: 394 -5091.06 -230.424 -87.7518 -230.424 -5003.52 9.08774 -87.7518 9.08774 -4676.81 GPRESSURE: 394 -5039.57 -235.398 -80.0332 -232.044 -4983.2 16.9509 -104.23 23.2041 -4620.68 ENERGY: 394 2306.7200 3592.5177 5917.7805 19.0044 -83077.0277 -163.0506 0.0000 0.0000 0.0000 -71404.0557 0.0000 -71404.0557 -71404.0557 0.0000 -4923.7987 -4881.1502 329585.6008 -4923.7987 -4881.1502 LINE MINIMIZER BRACKET: DX 5.50063e-05 0.000113781 DU -0.106022 0.499606 DUDX -4364.69 133.177 9473.87 LINE MINIMIZER REDUCING GRADIENT FROM 283644 TO 283.644 PRESSURE: 395 -5103.37 -212.991 -59.4733 -212.991 -5067.29 13.3435 -59.4733 13.3435 -4772.15 GPRESSURE: 395 -4974.98 -220.739 -46.0408 -212.253 -4986.18 13.8588 -68.1615 18.1834 -4656.12 ENERGY: 395 2318.5641 3585.9060 5907.7659 17.0129 -83270.7516 -92.5049 0.0000 0.0000 0.0000 -71534.0077 0.0000 -71534.0077 -71534.0077 0.0000 -4980.9382 -4872.4253 329585.6008 -4980.9382 -4872.4253 PRESSURE: 396 -5199.76 -191 -30.6969 -191 -5217.96 13.7253 -30.6969 13.7253 -4960.75 GPRESSURE: 396 -4915.91 -202.686 -13.4881 -190.022 -4998.85 9.27657 -33.3215 11.1998 -4706.79 ENERGY: 396 2474.8584 3612.0696 5900.4296 17.8448 -83473.2489 -5.0049 0.0000 0.0000 0.0000 -71473.0515 0.0000 -71473.0515 -71473.0515 0.0000 -5126.1576 -4873.8512 329585.6008 -5126.1576 -4873.8512 LINE MINIMIZER BRACKET: DX 0.000787531 0.000787531 DU -129.952 60.9562 DUDX -283644 -45045.1 201731 PRESSURE: 397 -5114.86 -209.333 -54.1819 -209.333 -5088.59 13.6752 -54.1819 13.6752 -4799.93 GPRESSURE: 397 -4963.8 -217.693 -39.9298 -208.379 -4987.92 13.1138 -61.6384 17.0276 -4664.41 ENERGY: 397 2336.4029 3588.2438 5906.2168 16.9372 -83307.3509 -77.7762 0.0000 0.0000 0.0000 -71537.3265 0.0000 -71537.3265 -71537.3265 0.0000 -5001.1273 -4872.0409 329585.6008 -5001.1273 -4872.0409 LINE MINIMIZER BRACKET: DX 0.000144857 0.000642674 DU -3.31882 64.275 DUDX -45045.1 -352.98 201731 PRESSURE: 398 -5120.75 -207.678 -51.8177 -207.678 -5098.91 13.8152 -51.8177 13.8152 -4813.24 GPRESSURE: 398 -4958.77 -216.325 -37.2227 -206.65 -4988.73 12.7953 -58.7446 16.529 -4668.22 ENERGY: 398 2345.8848 3589.6368 5905.5588 16.9351 -83323.6258 -71.0535 0.0000 0.0000 0.0000 -71536.6639 0.0000 -71536.6639 -71536.6639 0.0000 -5010.9675 -4871.9071 329585.6008 -5010.9675 -4871.9071 LINE MINIMIZER BRACKET: DX 0.000144857 6.42674e-05 DU -3.31882 0.662568 DUDX -45045.1 -352.98 19568.1 PRESSURE: 399 -5115.43 -209.16 -53.9464 -209.16 -5089.59 13.6933 -53.9464 13.6933 -4801.25 GPRESSURE: 399 -4963.3 -217.548 -39.6599 -208.197 -4987.99 13.0857 -61.3484 16.9816 -4664.8 ENERGY: 399 2337.3077 3588.3732 5906.1502 16.9361 -83308.9818 -77.1092 0.0000 0.0000 0.0000 -71537.3238 0.0000 -71537.3238 -71537.3238 0.0000 -5002.0922 -4872.0315 329585.6008 -5002.0922 -4872.0315 LINE MINIMIZER BRACKET: DX 0.000144857 6.42674e-06 DU -3.31882 0.00265751 DUDX -45045.1 -352.98 1636.18 PRESSURE: 400 -5115 -209.285 -54.1267 -209.285 -5088.82 13.6834 -54.1267 13.6834 -4800.24 GPRESSURE: 400 -4963.69 -217.651 -39.8674 -208.329 -4987.94 13.1113 -61.5701 17.0213 -4664.5 TIMING: 400 CPU: 179.065, 0.465546/step Wall: 179.065, 0.465546/step, 0.465546 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 2336.6103 3588.2734 5906.2015 16.9369 -83307.7272 -77.6227 0.0000 0.0000 0.0000 -71537.3278 0.0000 -71537.3278 -71537.3278 0.0000 -5001.3500 -4872.0397 329585.6008 -5001.3500 -4872.0397 LINE MINIMIZER BRACKET: DX 1.47981e-06 4.94693e-06 DU -0.00137083 0.00402834 DUDX -352.98 105.006 1636.18 LINE MINIMIZER REDUCING GRADIENT FROM 200907 TO 200.907 PRESSURE: 401 -5120.68 -205.828 -59.0539 -205.828 -5069.79 19.3907 -59.0539 19.3907 -4796.94 GPRESSURE: 401 -4980.94 -213.491 -45.8119 -204.802 -4969.81 9.62188 -66.7453 14.4585 -4662.27 ENERGY: 401 2321.4766 3582.1351 5902.0157 15.9294 -83383.4658 -49.1774 0.0000 0.0000 0.0000 -71611.0865 0.0000 -71611.0865 -71611.0865 0.0000 -4995.8041 -4871.0063 329585.6008 -4995.8041 -4871.0063 PRESSURE: 402 -5143.09 -203.489 -64.252 -203.489 -5067.84 25.7104 -64.252 25.7104 -4809.58 GPRESSURE: 402 -4999.67 -210.313 -52.0868 -202.375 -4954.46 6.54215 -72.9217 12.3724 -4661.6 ENERGY: 402 2332.7381 3585.0196 5898.4843 15.8273 -83460.6129 -17.3977 0.0000 0.0000 0.0000 -71645.9413 0.0000 -71645.9413 -71645.9413 0.0000 -5006.8396 -4871.9076 329585.6008 -5006.8396 -4871.9076 PRESSURE: 403 -5237.17 -200.964 -74.2395 -200.964 -5113.54 40.1215 -74.2395 40.1215 -4883.24 GPRESSURE: 403 -5041.16 -206.18 -64.2908 -199.927 -4930.26 1.51021 -86.2933 9.55225 -4665.07 ENERGY: 403 2433.5538 3618.0532 5893.2674 17.9427 -83618.9492 56.6269 0.0000 0.0000 0.0000 -71599.5052 0.0000 -71599.5052 -71599.5052 0.0000 -5077.9837 -4878.8314 329585.6008 -5077.9837 -4878.8314 LINE MINIMIZER BRACKET: DX 0.000464424 0.000928848 DU -34.8548 46.4361 DUDX -116751 -33167.8 133284 PRESSURE: 404 -5156.73 -202.805 -66.2465 -202.805 -5071.64 28.4326 -66.2465 28.4326 -4819.16 GPRESSURE: 404 -5007.62 -209.285 -54.5168 -201.67 -4948.9 5.46096 -75.4646 11.7041 -4661.83 ENERGY: 404 2344.5354 3588.6992 5897.2522 16.0162 -83491.7754 -3.7704 0.0000 0.0000 0.0000 -71649.0428 0.0000 -71649.0428 -71649.0428 0.0000 -5015.8437 -4872.7825 329585.6008 -5015.8437 -4872.7825 LINE MINIMIZER BRACKET: DX 0.00018523 0.000743618 DU -3.10154 49.5376 DUDX -33167.8 61.71 133284 LINE MINIMIZER REDUCING GRADIENT FROM 190505 TO 190.505 PRESSURE: 405 -5070.94 -196.793 -66.2851 -196.793 -5028.5 28.1807 -66.2851 28.1807 -4762.21 GPRESSURE: 405 -4972.78 -200.328 -56.6834 -193.108 -4938.95 2.84837 -74.3165 11.7165 -4641.33 ENERGY: 405 2312.3553 3588.5709 5893.6433 15.4903 -83549.2916 23.5095 0.0000 0.0000 0.0000 -71715.7223 0.0000 -71715.7223 -71715.7223 0.0000 -4953.8849 -4851.0197 329585.6008 -4953.8849 -4851.0197 PRESSURE: 406 -5000.53 -190.792 -66.2004 -190.792 -5001.41 26.8201 -66.2004 26.8201 -4720.74 GPRESSURE: 406 -4939.77 -191.53 -58.6639 -184.575 -4931.29 -0.833112 -73.5998 10.5868 -4623.28 ENERGY: 406 2309.5138 3597.1040 5890.5941 15.4283 -83607.8854 53.9463 0.0000 0.0000 0.0000 -71741.2989 0.0000 -71741.2989 -71741.2989 0.0000 -4907.5599 -4831.4477 329585.6008 -4907.5599 -4831.4477 PRESSURE: 407 -4905.34 -178.331 -64.9689 -178.331 -4994.74 21.6832 -64.9689 21.6832 -4684.92 GPRESSURE: 407 -4879.41 -174.064 -61.2242 -167.495 -4921.83 -10.8039 -72.05 5.50614 -4595.12 ENERGY: 407 2392.2009 3640.1340 5886.1226 16.6955 -83728.1091 124.2421 0.0000 0.0000 0.0000 -71668.7141 0.0000 -71668.7141 -71668.7141 0.0000 -4861.6671 -4798.7877 329585.6008 -4861.6671 -4798.7877 LINE MINIMIZER BRACKET: DX 0.000458052 0.000916104 DU -25.5766 72.5848 DUDX -100688 -10942.7 169452 PRESSURE: 408 -4988.19 -189.525 -66.1792 -189.525 -4997.82 26.46 -66.1792 26.46 -4714.33 GPRESSURE: 408 -4933.31 -189.725 -59.0463 -182.815 -4929.92 -1.65644 -73.4972 10.2615 -4619.99 ENERGY: 408 2312.4714 3599.8502 5890.0503 15.4715 -83619.6800 60.4084 0.0000 0.0000 0.0000 -71741.4283 0.0000 -71741.4283 -71741.4283 0.0000 -4900.1124 -4827.7396 329585.6008 -4900.1124 -4827.7396 LINE MINIMIZER BRACKET: DX 9.16104e-05 0.000824493 DU -0.129411 72.7142 DUDX -10942.7 7023.46 169452 PRESSURE: 409 -4993.25 -190.05 -66.201 -190.05 -4999.24 26.5784 -66.201 26.5784 -4716.89 GPRESSURE: 409 -4935.99 -190.477 -58.9027 -183.546 -4930.48 -1.34682 -73.5519 10.367 -4621.31 ENERGY: 409 2311.0973 3598.6649 5890.2740 15.4513 -83614.7565 57.7032 0.0000 0.0000 0.0000 -71741.5658 0.0000 -71741.5658 -71741.5658 0.0000 -4903.1264 -4829.2621 329585.6008 -4903.1264 -4829.2621 LINE MINIMIZER BRACKET: DX 5.34753e-05 3.81351e-05 DU -0.266922 0.137511 DUDX -10942.7 -456.079 7023.46 PRESSURE: 410 -4992.76 -190.006 -66.1998 -190.006 -4999.12 26.5731 -66.1998 26.5731 -4716.64 GPRESSURE: 410 -4935.74 -190.41 -58.9194 -183.481 -4930.46 -1.37129 -73.546 10.3636 -4621.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2311.2255 3598.7808 5890.2515 15.4531 -83615.2670 57.9728 0.0000 0.0000 0.0000 -71741.5833 0.0000 -71741.5833 -71741.5833 0.0000 -4902.8418 -4829.1309 329585.6008 -4902.8418 -4829.1309 LINE MINIMIZER BRACKET: DX 3.81351e-06 3.43216e-05 DU -0.0175748 0.155086 DUDX -456.079 292.045 7023.46 PRESSURE: 411 -4992.81 -190.01 -66.2001 -190.01 -4999.13 26.5735 -66.2001 26.5735 -4716.67 GPRESSURE: 411 -4935.77 -190.416 -58.9181 -183.487 -4930.46 -1.36875 -73.5468 10.364 -4621.21 ENERGY: 411 2311.2126 3598.7692 5890.2537 15.4530 -83615.2165 57.9458 0.0000 0.0000 0.0000 -71741.5823 0.0000 -71741.5823 -71741.5823 0.0000 -4902.8708 -4829.1446 329585.6008 -4902.8708 -4829.1446 LINE MINIMIZER BRACKET: DX 3.81351e-07 3.43216e-05 DU -0.00106584 0.155086 DUDX 217.194 292.045 7023.46 PRESSURE: 412 -4992.76 -190.006 -66.1998 -190.006 -4999.12 26.5731 -66.1998 26.5731 -4716.64 GPRESSURE: 412 -4935.74 -190.41 -58.9194 -183.481 -4930.46 -1.37129 -73.546 10.3636 -4621.2 ENERGY: 412 2311.2255 3598.7808 5890.2515 15.4531 -83615.2670 57.9728 0.0000 0.0000 0.0000 -71741.5833 0.0000 -71741.5833 -71741.5833 0.0000 -4902.8418 -4829.1309 329585.6008 -4902.8418 -4829.1309 LINE MINIMIZER REDUCING GRADIENT FROM 168910 TO 168.91 PRESSURE: 413 -4968.05 -190.978 -65.8623 -190.978 -4962.42 29.0792 -65.8623 29.0792 -4690.29 GPRESSURE: 413 -4942.06 -193.904 -56.2083 -184.93 -4916.77 7.8614 -64.6122 18.103 -4635.19 ENERGY: 413 2287.3715 3601.9935 5886.7580 14.7686 -83678.7007 83.9144 0.0000 0.0000 0.0000 -71803.8947 0.0000 -71803.8947 -71803.8947 0.0000 -4873.5829 -4831.3396 329585.6008 -4873.5829 -4831.3396 PRESSURE: 414 -4956.97 -191.639 -65.2951 -191.639 -4940.4 32.3746 -65.2951 32.3746 -4678.46 GPRESSURE: 414 -4949.96 -197.451 -53.3229 -186.275 -4905.97 18.1175 -55.6998 26.7478 -4652.02 ENERGY: 414 2287.1112 3613.7004 5883.7132 14.6953 -83743.0797 112.1950 0.0000 0.0000 0.0000 -71831.6646 0.0000 -71831.6646 -71831.6646 0.0000 -4858.6090 -4835.9862 329585.6008 -4858.6090 -4835.9862 PRESSURE: 415 -4976.07 -192.156 -62.8722 -192.156 -4939.43 41.8206 -62.8722 41.8206 -4698.03 GPRESSURE: 415 -4971.19 -204.899 -46.3199 -188.92 -4891.8 41.9286 -37.206 46.9976 -4693.83 ENERGY: 415 2357.7183 3662.6258 5879.0220 16.5516 -83874.4808 175.9431 0.0000 0.0000 0.0000 -71782.6200 0.0000 -71782.6200 -71782.6200 0.0000 -4871.1749 -4852.2750 329585.6008 -4871.1749 -4852.2750 LINE MINIMIZER BRACKET: DX 0.000471888 0.000943775 DU -27.7699 49.0446 DUDX -95673 -22129.4 126458 PRESSURE: 416 -4956.36 -191.805 -65.0253 -191.805 -4936.6 33.5387 -65.0253 33.5387 -4677.62 GPRESSURE: 416 -4952.7 -198.55 -52.3676 -186.693 -4903.23 21.3954 -52.9773 29.5205 -4657.47 ENERGY: 416 2291.6183 3618.8460 5882.8928 14.7981 -83762.4518 121.0995 0.0000 0.0000 0.0000 -71833.1971 0.0000 -71833.1971 -71833.1971 0.0000 -4856.8589 -4837.8015 329585.6008 -4856.8589 -4837.8015 LINE MINIMIZER BRACKET: DX 0.000140934 0.000802842 DU -1.53248 50.5771 DUDX -22129.4 -85.5438 126458 LINE MINIMIZER REDUCING GRADIENT FROM 135338 TO 135.338 PRESSURE: 417 -4958.78 -193.871 -69.0456 -193.871 -4946.06 22.7544 -69.0456 22.7544 -4685.47 GPRESSURE: 417 -4942.28 -202.17 -59.4023 -188.341 -4903.57 13.6642 -54.5303 21.0451 -4664.38 ENERGY: 417 2287.5733 3626.7740 5879.7727 14.8461 -83838.3759 141.2088 0.0000 0.0000 0.0000 -71888.2011 0.0000 -71888.2011 -71888.2011 0.0000 -4863.4341 -4836.7426 329585.6008 -4863.4341 -4836.7426 PRESSURE: 418 -4972.36 -195.744 -73.525 -195.744 -4967.21 11.6986 -73.525 11.6986 -4704.7 GPRESSURE: 418 -4933.51 -205.668 -66.6804 -189.757 -4905.73 5.74827 -56.4303 12.262 -4673.36 ENERGY: 418 2302.4152 3641.0848 5877.1760 15.5433 -83914.8406 163.0576 0.0000 0.0000 0.0000 -71915.5638 0.0000 -71915.5638 -71915.5638 0.0000 -4881.4208 -4837.5334 329585.6008 -4881.4208 -4837.5334 PRESSURE: 419 -5032.66 -198.904 -83.3067 -198.904 -5045.57 -11.1936 -83.3067 -11.1936 -4777.04 GPRESSURE: 419 -4920.65 -212.235 -81.4574 -191.917 -4916.4 -10.6667 -60.7076 -6.23438 -4697.42 ENERGY: 419 2388.6609 3688.7702 5873.4135 18.6901 -84069.6051 212.1117 0.0000 0.0000 0.0000 -71887.9588 0.0000 -71887.9588 -71887.9588 0.0000 -4951.7585 -4844.8247 329585.6008 -4951.7585 -4844.8247 LINE MINIMIZER BRACKET: DX 0.000508182 0.00101636 DU -27.3627 27.605 DUDX -80963.1 -26769.3 81088.9 PRESSURE: 420 -4983.26 -196.492 -75.8627 -196.492 -4982.22 6.07638 -75.8627 6.07638 -4718.54 GPRESSURE: 420 -4929.79 -207.236 -70.3302 -190.264 -4907.65 1.70991 -57.438 7.75314 -4678.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2316.7860 3650.5527 5876.0750 16.1149 -83953.0777 174.5578 0.0000 0.0000 0.0000 -71918.9914 0.0000 -71918.9914 -71918.9914 0.0000 -4894.6745 -4838.7068 329585.6008 -4894.6745 -4838.7068 LINE MINIMIZER BRACKET: DX 0.000252248 0.000764117 DU -3.42756 31.0326 DUDX -26769.3 61.2119 81088.9 LINE MINIMIZER REDUCING GRADIENT FROM 141203 TO 141.203 PRESSURE: 421 -4963.69 -199.395 -65.7057 -199.395 -4960.6 7.25083 -65.7057 7.25083 -4693.85 GPRESSURE: 421 -4917.22 -205.23 -65.217 -185.752 -4895.95 5.08891 -52.5704 10.6914 -4655.52 ENERGY: 421 2308.6779 3651.2520 5873.3596 16.0685 -84014.7398 193.8058 0.0000 0.0000 0.0000 -71971.5759 0.0000 -71971.5759 -71971.5759 0.0000 -4872.7116 -4822.8961 329585.6008 -4872.7116 -4822.8961 PRESSURE: 422 -4955.57 -203.367 -54.894 -203.367 -4950.71 8.99662 -54.894 8.99662 -4680.97 GPRESSURE: 422 -4906.48 -204.347 -59.4782 -182.311 -4886.04 9.17617 -47.0961 14.3241 -4634.85 ENERGY: 422 2321.9692 3658.5696 5870.8973 16.1973 -84076.8816 214.8990 0.0000 0.0000 0.0000 -71994.3492 0.0000 -71994.3492 -71994.3492 0.0000 -4862.4162 -4809.1248 329585.6008 -4862.4162 -4809.1248 PRESSURE: 423 -4973.76 -214.326 -31.7696 -214.326 -4966.1 13.7677 -31.7696 13.7677 -4690.58 GPRESSURE: 423 -4890.44 -205.805 -46.6522 -178.472 -4871.61 18.9734 -34.77 23.2008 -4600.92 ENERGY: 423 2412.8062 3693.1353 5866.7280 17.0176 -84202.7518 262.8468 0.0000 0.0000 0.0000 -71950.2180 0.0000 -71950.2180 -71950.2180 0.0000 -4876.8120 -4787.6593 329585.6008 -4876.8120 -4787.6593 LINE MINIMIZER BRACKET: DX 0.000477712 0.000955424 DU -22.7732 44.1312 DUDX -78972.8 -16590 108941 PRESSURE: 424 -4955.33 -204.547 -51.9793 -204.547 -4950.03 9.55816 -51.9793 9.55816 -4679.6 GPRESSURE: 424 -4903.92 -204.255 -57.9057 -181.534 -4883.7 10.3752 -45.5957 15.4047 -4629.87 ENERGY: 424 2329.0568 3661.6111 5870.2888 16.2617 -84093.3938 220.7875 0.0000 0.0000 0.0000 -71995.3879 0.0000 -71995.3879 -71995.3879 0.0000 -4861.6518 -4805.8306 329585.6008 -4861.6518 -4805.8306 LINE MINIMIZER BRACKET: DX 0.000126238 0.000829186 DU -1.03867 45.1699 DUDX -16590 -69.6899 108941 LINE MINIMIZER REDUCING GRADIENT FROM 155646 TO 155.646 PRESSURE: 425 -4870.9 -206.486 -60.9314 -206.486 -4889.75 8.23738 -60.9314 8.23738 -4630.97 GPRESSURE: 425 -4856.1 -202.748 -64.3734 -178.44 -4863.11 13.9751 -52.0881 15.3719 -4608.87 ENERGY: 425 2309.0175 3652.2000 5867.4795 15.4335 -84135.9566 241.2859 0.0000 0.0000 0.0000 -72050.5402 0.0000 -72050.5402 -72050.5402 0.0000 -4797.2065 -4776.0270 329585.6008 -4797.2065 -4776.0270 PRESSURE: 426 -4798.93 -209.061 -69.005 -209.061 -4842.23 7.31265 -69.005 7.31265 -4594.91 GPRESSURE: 426 -4810.08 -201.802 -70.0283 -175.983 -4844.13 18.378 -57.7887 16.2207 -4589.73 ENERGY: 426 2308.4324 3649.0012 5865.0618 15.1471 -84179.1841 263.9097 0.0000 0.0000 0.0000 -72077.6319 0.0000 -72077.6319 -72077.6319 0.0000 -4745.3561 -4747.9801 329585.6008 -4745.3561 -4747.9801 PRESSURE: 427 -4691.68 -215.855 -83.1313 -215.855 -4785.22 6.46247 -83.1313 6.46247 -4559.32 GPRESSURE: 427 -4722.67 -201.573 -79.6431 -172.875 -4810.79 29.2107 -67.3884 20.2203 -4555.85 ENERGY: 427 2366.1107 3661.1469 5861.3587 16.0000 -84267.1274 315.6940 0.0000 0.0000 0.0000 -72046.8170 0.0000 -72046.8170 -72046.8170 0.0000 -4678.7413 -4696.4377 329585.6008 -4678.7413 -4696.4377 LINE MINIMIZER BRACKET: DX 0.000445391 0.000890782 DU -27.0917 30.8149 DUDX -92435.8 -29144.5 98195.7 PRESSURE: 428 -4770.11 -210.429 -72.421 -210.429 -4824.59 6.99961 -72.421 6.99961 -4582.46 GPRESSURE: 428 -4789.58 -201.558 -72.3745 -175.061 -4835.84 20.6173 -60.1371 16.8689 -4581.43 ENERGY: 428 2314.6754 3649.6024 5864.0840 15.1827 -84199.0717 274.9716 0.0000 0.0000 0.0000 -72080.5556 0.0000 -72080.5556 -72080.5556 0.0000 -4725.7202 -4735.6159 329585.6008 -4725.7202 -4735.6159 LINE MINIMIZER BRACKET: DX 0.000203658 0.000687123 DU -2.92371 33.7386 DUDX -29144.5 -142.478 98195.7 LINE MINIMIZER REDUCING GRADIENT FROM 150174 TO 150.174 PRESSURE: 429 -4746.81 -207.798 -70.3458 -207.798 -4785.76 4.95245 -70.3458 4.95245 -4554.03 GPRESSURE: 429 -4783.43 -206.69 -68.0981 -180.352 -4817.19 19.466 -55.0687 10.231 -4568.93 ENERGY: 429 2300.2137 3636.5554 5861.4504 15.0533 -84243.0091 295.9215 0.0000 0.0000 0.0000 -72133.8148 0.0000 -72133.8148 -72133.8148 0.0000 -4695.5341 -4723.1814 329585.6008 -4695.5341 -4723.1814 PRESSURE: 430 -4735.09 -205.256 -68.1732 -205.256 -4759.89 2.91441 -68.1732 2.91441 -4538.15 GPRESSURE: 430 -4778.27 -211.8 -63.6646 -185.794 -4800.32 18.348 -49.8863 3.68917 -4558.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2304.5108 3629.4758 5859.1729 15.2980 -84287.5547 318.8811 0.0000 0.0000 0.0000 -72160.2162 0.0000 -72160.2162 -72160.2162 0.0000 -4677.7085 -4712.3186 329585.6008 -4677.7085 -4712.3186 PRESSURE: 431 -4747.19 -200.521 -63.192 -200.521 -4746.71 -0.613499 -63.192 -0.613499 -4543.17 GPRESSURE: 431 -4771.6 -222.32 -54.1075 -197.291 -4771.53 16.6554 -38.8906 -8.7314 -4542.3 ENERGY: 431 2369.6192 3633.2825 5855.6815 16.8745 -84378.4743 370.9874 0.0000 0.0000 0.0000 -72132.0291 0.0000 -72132.0291 -72132.0291 0.0000 -4679.0231 -4695.1468 329585.6008 -4679.0231 -4695.1468 LINE MINIMIZER BRACKET: DX 0.00044482 0.000889639 DU -26.4014 28.1871 DUDX -89690.6 -29059 93115.4 PRESSURE: 432 -4733.71 -204.101 -67.0289 -204.101 -4752.04 2.06432 -67.0289 2.06432 -4534.85 GPRESSURE: 432 -4776.29 -214.29 -61.4288 -188.484 -4792.82 17.9376 -47.307 0.698756 -4553.85 ENERGY: 432 2313.2143 3628.2040 5858.2091 15.5445 -84309.0699 330.5846 0.0000 0.0000 0.0000 -72163.3134 0.0000 -72163.3134 -72163.3134 0.0000 -4673.5331 -4707.6522 329585.6008 -4673.5331 -4707.6522 LINE MINIMIZER BRACKET: DX 0.000212799 0.00067684 DU -3.09728 31.2844 DUDX -29059 35.7754 93115.4 LINE MINIMIZER REDUCING GRADIENT FROM 117119 TO 117.119 PRESSURE: 433 -4742.7 -197.163 -57.805 -197.163 -4771.8 12.9129 -57.805 12.9129 -4567.48 GPRESSURE: 433 -4759.46 -215.921 -54.6937 -186.926 -4794.06 21.363 -40.7685 4.40803 -4557.67 ENERGY: 433 2314.3008 3617.6538 5855.8153 15.3940 -84359.6110 347.6477 0.0000 0.0000 0.0000 -72208.7994 0.0000 -72208.7994 -72208.7994 0.0000 -4693.9916 -4703.7281 329585.6008 -4693.9916 -4703.7281 PRESSURE: 434 -4761.62 -190.737 -48.0934 -190.737 -4802.1 24.1183 -48.0934 24.1183 -4609.41 GPRESSURE: 434 -4744.29 -218.059 -47.7626 -185.909 -4796.93 25.3559 -34.0383 8.69347 -4562.77 ENERGY: 434 2332.4245 3612.2317 5853.6299 15.3648 -84410.4896 366.1648 0.0000 0.0000 0.0000 -72230.6739 0.0000 -72230.6739 -72230.6739 0.0000 -4724.3783 -4701.3275 329585.6008 -4724.3783 -4701.3275 PRESSURE: 435 -4829.31 -178.996 -27.506 -178.996 -4893.81 47.4932 -27.506 47.4932 -4721.27 GPRESSURE: 435 -4718.94 -223.437 -33.5992 -185.145 -4806.95 34.9559 -20.2558 18.8226 -4576.92 ENERGY: 435 2419.7223 3616.7792 5849.8981 15.6817 -84513.2422 407.6880 0.0000 0.0000 0.0000 -72203.4729 0.0000 -72203.4729 -72203.4729 0.0000 -4814.7975 -4700.9333 329585.6008 -4814.7975 -4700.9333 LINE MINIMIZER BRACKET: DX 0.000488084 0.000976168 DU -21.8745 27.201 DUDX -68880.7 -20626.5 76115.4 PRESSURE: 436 -4772.67 -188.156 -43.8033 -188.156 -4818.2 29.0561 -43.8033 29.0561 -4630.08 GPRESSURE: 436 -4738.32 -219.111 -44.7422 -185.643 -4798.65 27.2962 -31.1002 10.749 -4565.34 ENERGY: 436 2345.2933 3611.4806 5852.7643 15.3898 -84432.2433 374.4890 0.0000 0.0000 0.0000 -72232.8264 0.0000 -72232.8264 -72232.8264 0.0000 -4740.3181 -4700.7711 329585.6008 -4740.3181 -4700.7711 LINE MINIMIZER BRACKET: DX 0.000207613 0.000768556 DU -2.15249 29.3535 DUDX -20626.5 -84.7159 76115.4 LINE MINIMIZER REDUCING GRADIENT FROM 128331 TO 128.331 PRESSURE: 437 -4789.44 -190.818 -45.3439 -190.818 -4821.23 27.8264 -45.3439 27.8264 -4628.91 GPRESSURE: 437 -4735.62 -221.597 -48.3695 -187.925 -4782.15 22.5321 -36.0457 5.88038 -4547.1 ENERGY: 437 2343.6320 3599.9529 5849.8947 14.9407 -84477.7632 391.2887 0.0000 0.0000 0.0000 -72278.0543 0.0000 -72278.0543 -72278.0543 0.0000 -4746.5292 -4688.2895 329585.6008 -4746.5292 -4688.2895 PRESSURE: 438 -4816.41 -194.609 -46.6082 -194.609 -4835.33 26.66 -46.6082 26.66 -4638.58 GPRESSURE: 438 -4734.45 -225.183 -51.7956 -191.332 -4767.28 17.9315 -40.7536 1.12302 -4531.45 ENERGY: 438 2359.5369 3593.8224 5847.2721 14.8070 -84523.7746 409.6336 0.0000 0.0000 0.0000 -72298.7025 0.0000 -72298.7025 -72298.7025 0.0000 -4763.4426 -4677.7299 329585.6008 -4763.4426 -4677.7299 PRESSURE: 439 -4900.56 -205.42 -48.1687 -205.42 -4897.01 24.3963 -48.1687 24.3963 -4688.88 GPRESSURE: 439 -4736.29 -235.56 -57.8847 -201.444 -4742.74 9.10594 -49.2734 -8.24561 -4506.37 ENERGY: 439 2443.6988 3597.9049 5842.7719 15.3747 -84616.9551 451.1509 0.0000 0.0000 0.0000 -72266.0540 0.0000 -72266.0540 -72266.0540 0.0000 -4828.8154 -4661.8000 329585.6008 -4828.8154 -4661.8000 LINE MINIMIZER BRACKET: DX 0.000449545 0.000899089 DU -20.6483 32.6485 DUDX -73409.8 -18580.5 90972.1 PRESSURE: 440 -4827.79 -196.13 -46.9736 -196.13 -4842.65 26.2102 -46.9736 26.2102 -4644.07 GPRESSURE: 440 -4734.34 -226.631 -52.9102 -192.73 -4762.66 16.3387 -42.2916 -0.531878 -4526.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2368.8834 3592.9768 5846.4407 14.8280 -84539.3897 416.2009 0.0000 0.0000 0.0000 -72300.0599 0.0000 -72300.0599 -72300.0599 0.0000 -4771.5016 -4674.5006 329585.6008 -4771.5016 -4674.5006 LINE MINIMIZER BRACKET: DX 0.000152163 0.000746926 DU -1.35735 34.0059 DUDX -18580.5 -36.3142 90972.1 LINE MINIMIZER REDUCING GRADIENT FROM 130050 TO 130.05 PRESSURE: 441 -4810.22 -195.207 -54.6237 -195.207 -4834.01 22.3633 -54.6237 22.3633 -4618.05 GPRESSURE: 441 -4722.12 -221.54 -61.5455 -191.075 -4758.74 15.2056 -54.6527 -0.539079 -4519.94 ENERGY: 441 2351.2429 3584.0668 5843.7316 14.5536 -84572.6786 432.4151 0.0000 0.0000 0.0000 -72346.6685 0.0000 -72346.6685 -72346.6685 0.0000 -4754.0918 -4666.9312 329585.6008 -4754.0918 -4666.9312 PRESSURE: 442 -4803.14 -195.103 -61.6015 -195.103 -4836.14 18.7668 -61.6015 18.7668 -4602.18 GPRESSURE: 442 -4711.29 -217.297 -69.5735 -190.228 -4756.28 14.2701 -66.3626 -0.42074 -4514.78 ENERGY: 442 2347.7990 3579.8329 5841.3159 14.5624 -84606.4940 450.2159 0.0000 0.0000 0.0000 -72372.7679 0.0000 -72372.7679 -72372.7679 0.0000 -4747.1529 -4660.7855 329585.6008 -4747.1529 -4660.7855 PRESSURE: 443 -4819.83 -197.971 -73.2837 -197.971 -4871.93 12.4757 -73.2837 12.4757 -4600.12 GPRESSURE: 443 -4693.13 -212.001 -83.5866 -191.656 -4754.95 13.0331 -87.5938 0.283653 -4507.96 ENERGY: 443 2383.7461 3585.2836 5837.3406 15.4272 -84675.1676 490.7069 0.0000 0.0000 0.0000 -72362.6633 0.0000 -72362.6633 -72362.6633 0.0000 -4763.9592 -4652.0133 329585.6008 -4763.9592 -4652.0133 LINE MINIMIZER BRACKET: DX 0.000438127 0.000876254 DU -26.0993 10.1046 DUDX -82971.7 -35799.4 59045.2 PRESSURE: 444 -4804.62 -195.72 -66.3688 -195.72 -4844.69 16.1911 -66.3688 16.1911 -4596.63 GPRESSURE: 444 -4703.88 -214.805 -75.1855 -190.301 -4755.18 13.6465 -74.7242 -0.275085 -4511.55 ENERGY: 444 2354.6578 3579.7199 5839.6799 14.7568 -84632.2500 464.7520 0.0000 0.0000 0.0000 -72378.6837 0.0000 -72378.6837 -72378.6837 0.0000 -4748.6456 -4656.8687 329585.6008 -4748.6456 -4656.8687 LINE MINIMIZER BRACKET: DX 0.000331383 0.000544871 DU -5.91583 16.0204 DUDX -35799.4 -28.609 59045.2 LINE MINIMIZER REDUCING GRADIENT FROM 133905 TO 133.905 PRESSURE: 445 -4802.15 -195.061 -61.3498 -195.061 -4845.56 10.0039 -61.3498 10.0039 -4579.12 GPRESSURE: 445 -4704.61 -213.49 -67.9712 -190.968 -4762.14 12.24 -68.5742 0.607102 -4504.5 ENERGY: 445 2341.4771 3576.9894 5837.3976 14.2809 -84675.6552 481.3995 0.0000 0.0000 0.0000 -72424.1107 0.0000 -72424.1107 -72424.1107 0.0000 -4742.2754 -4657.0840 329585.6008 -4742.2754 -4657.0840 PRESSURE: 446 -4810.49 -194.347 -56.315 -194.347 -4857.83 4.50037 -56.315 4.50037 -4571.98 GPRESSURE: 446 -4706.8 -212.128 -60.9497 -191.561 -4770.9 11.4628 -62.5069 2.107 -4498.91 ENERGY: 446 2344.3563 3578.9420 5835.3569 13.9429 -84719.5301 499.6703 0.0000 0.0000 0.0000 -72447.2617 0.0000 -72447.2617 -72447.2617 0.0000 -4746.7679 -4658.8706 329585.6008 -4746.7679 -4658.8706 PRESSURE: 447 -4859.41 -192.878 -46.2339 -192.878 -4916.66 -4.12278 -46.2339 -4.12278 -4587.8 GPRESSURE: 447 -4715.31 -209.248 -47.5096 -192.596 -4793.82 12.1297 -50.7062 7.23926 -4491.1 ENERGY: 447 2398.4640 3596.9354 5832.0018 13.6780 -84808.4468 541.2048 0.0000 0.0000 0.0000 -72426.1628 0.0000 -72426.1628 -72426.1628 0.0000 -4787.9576 -4666.7428 329585.6008 -4787.9576 -4666.7428 LINE MINIMIZER BRACKET: DX 0.000422728 0.000845455 DU -23.1511 21.0989 DUDX -81145.6 -28237.9 78263.7 PRESSURE: 448 -4819.24 -193.959 -53.6636 -193.959 -4868.96 1.87717 -53.6636 1.87717 -4572.14 GPRESSURE: 448 -4708.47 -211.382 -57.3325 -191.855 -4776.25 11.3254 -59.3548 3.16588 -4496.28 ENERGY: 448 2352.4233 3581.8843 5834.3721 13.8192 -84742.9147 510.0383 0.0000 0.0000 0.0000 -72450.3776 0.0000 -72450.3776 -72450.3776 0.0000 -4753.4448 -4660.3322 329585.6008 -4753.4448 -4660.3322 LINE MINIMIZER BRACKET: DX 0.000224406 0.000621049 DU -3.11586 24.2148 DUDX -28237.9 -70.0848 78263.7 LINE MINIMIZER REDUCING GRADIENT FROM 118950 TO 118.95 PRESSURE: 449 -4819.32 -189.844 -57.6701 -189.844 -4867.62 4.52092 -57.6701 4.52092 -4576.97 GPRESSURE: 449 -4710.3 -205.431 -60.325 -187.108 -4776.71 14.022 -61.8958 9.22369 -4500.35 ENERGY: 449 2347.7107 3585.5872 5832.0720 13.0674 -84795.6658 525.2677 0.0000 0.0000 0.0000 -72491.9607 0.0000 -72491.9607 -72491.9607 0.0000 -4754.6383 -4662.4558 329585.6008 -4754.6383 -4662.4558 PRESSURE: 450 -4829.11 -186.289 -60.9797 -186.289 -4877.01 7.70866 -60.9797 7.70866 -4591.24 GPRESSURE: 450 -4713.4 -200.141 -62.9873 -183.002 -4779.02 17.1783 -64.0423 15.7626 -4505.97 TIMING: 450 CPU: 198.291, 0.384517/step Wall: 198.291, 0.384517/step, 0.379177 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 2357.9747 3593.8022 5830.0262 12.6260 -84848.8986 541.9529 0.0000 0.0000 0.0000 -72512.5166 0.0000 -72512.5166 -72512.5166 0.0000 -4765.7839 -4666.1305 329585.6008 -4765.7839 -4666.1305 PRESSURE: 451 -4876.72 -180.285 -65.9444 -180.285 -4927.18 16.0211 -65.9444 16.0211 -4647.84 GPRESSURE: 451 -4722.33 -190.907 -67.6659 -176.115 -4788.38 25.1375 -67.5877 30.6317 -4521.54 ENERGY: 451 2423.5517 3623.6825 5826.7190 12.6331 -84956.3091 579.8035 0.0000 0.0000 0.0000 -72489.9192 0.0000 -72489.9192 -72489.9192 0.0000 -4817.2499 -4677.4183 329585.6008 -4817.2499 -4677.4183 LINE MINIMIZER BRACKET: DX 0.000438716 0.000877431 DU -20.5558 22.5973 DUDX -70725.9 -22461.6 74355.9 PRESSURE: 452 -4836.78 -184.747 -62.4132 -184.747 -4884.86 9.41704 -62.4132 9.41704 -4601.06 GPRESSURE: 452 -4715.08 -197.819 -64.2368 -181.226 -4780.55 18.8368 -65.0355 19.0108 -4509.06 ENERGY: 452 2367.8768 3599.1639 5829.1617 12.5234 -84873.7479 550.2301 0.0000 0.0000 0.0000 -72514.7920 0.0000 -72514.7920 -72514.7920 0.0000 -4774.2343 -4668.2270 329585.6008 -4774.2343 -4668.2270 LINE MINIMIZER BRACKET: DX 0.000204379 0.000673052 DU -2.27546 24.8728 DUDX -22461.6 49.6908 74355.9 LINE MINIMIZER REDUCING GRADIENT FROM 106948 TO 106.948 PRESSURE: 453 -4809.9 -190.758 -61.292 -190.758 -4855.25 17.2581 -61.292 17.2581 -4572.09 GPRESSURE: 453 -4715.63 -198.364 -59.8064 -184.76 -4770.54 22.8789 -62.7075 26.0084 -4501.73 ENERGY: 453 2354.9245 3604.0083 5827.3070 12.6869 -84917.4920 565.1456 0.0000 0.0000 0.0000 -72553.4196 0.0000 -72553.4196 -72553.4196 0.0000 -4745.7497 -4662.6311 329585.6008 -4745.7497 -4662.6311 PRESSURE: 454 -4791.44 -197.128 -59.9221 -197.128 -4834.98 25.0511 -59.9221 25.0511 -4551.6 GPRESSURE: 454 -4717.16 -199.385 -55.2534 -188.8 -4762.03 27.1515 -60.2055 33.2342 -4495.62 ENERGY: 454 2354.8917 3613.2675 5825.6710 13.0622 -84961.6716 581.4011 0.0000 0.0000 0.0000 -72573.3781 0.0000 -72573.3781 -72573.3781 0.0000 -4726.0048 -4658.2691 329585.6008 -4726.0048 -4658.2691 PRESSURE: 455 -4778.1 -211.763 -56.4057 -211.763 -4821.73 40.2311 -56.4057 40.2311 -4535.93 GPRESSURE: 455 -4721.49 -203.634 -45.7382 -199.151 -4748.83 36.1389 -54.6126 48.1682 -4486.91 ENERGY: 455 2393.5572 3645.0729 5823.0565 14.4871 -85050.7308 618.0367 0.0000 0.0000 0.0000 -72556.5204 0.0000 -72556.5204 -72556.5204 0.0000 -4711.9223 -4652.4115 329585.6008 -4711.9223 -4652.4115 LINE MINIMIZER BRACKET: DX 0.000448919 0.000897838 DU -19.9586 16.8577 DUDX -65113.4 -23213.3 60909.3 PRESSURE: 456 -4784.58 -200.998 -59.0074 -200.998 -4827.66 29.2465 -59.0074 29.2465 -4543.91 GPRESSURE: 456 -4718.18 -200.339 -52.6314 -191.437 -4757.85 29.5232 -58.6882 37.2399 -4492.75 ENERGY: 456 2360.4153 3620.2854 5824.8607 13.3639 -84986.1857 590.9719 0.0000 0.0000 0.0000 -72576.2886 0.0000 -72576.2886 -72576.2886 0.0000 -4718.7182 -4656.2621 329585.6008 -4718.7182 -4656.2621 LINE MINIMIZER BRACKET: DX 0.00024818 0.000649657 DU -2.9105 19.7682 DUDX -23213.3 -10.3212 60909.3 LINE MINIMIZER REDUCING GRADIENT FROM 109765 TO 109.765 PRESSURE: 457 -4722.78 -201.753 -65.8568 -201.753 -4784.48 36.4148 -65.8568 36.4148 -4488.22 GPRESSURE: 457 -4699.57 -196.962 -54.6154 -190.234 -4754.03 36.1737 -59.6953 44.7102 -4474.26 ENERGY: 457 2342.7895 3621.9806 5822.5904 13.5198 -85018.9878 604.6435 0.0000 0.0000 0.0000 -72613.4639 0.0000 -72613.4639 -72613.4639 0.0000 -4665.1594 -4642.6200 329585.6008 -4665.1594 -4642.6200 PRESSURE: 458 -4669.77 -202.822 -72.5056 -202.822 -4750.6 43.5583 -72.5056 43.5583 -4441.31 GPRESSURE: 458 -4682.1 -193.914 -56.4657 -189.377 -4751.81 43.1054 -60.5771 52.4411 -4457.1 ENERGY: 458 2339.8283 3628.0627 5820.4959 13.7409 -85052.0900 619.6309 0.0000 0.0000 0.0000 -72630.3314 0.0000 -72630.3314 -72630.3314 0.0000 -4620.5608 -4630.3387 329585.6008 -4620.5608 -4630.3387 PRESSURE: 459 -4590.6 -206.343 -85.1088 -206.343 -4710.39 57.5849 -85.1088 57.5849 -4374.23 GPRESSURE: 459 -4651.07 -189.252 -59.6796 -189.109 -4751.84 57.6745 -61.9517 68.4985 -4427.11 ENERGY: 459 2378.2102 3653.2863 5816.8413 14.3736 -85119.3792 653.6354 0.0000 0.0000 0.0000 -72603.0323 0.0000 -72603.0323 -72603.0323 0.0000 -4558.4034 -4610.0061 329585.6008 -4558.4034 -4610.0061 LINE MINIMIZER BRACKET: DX 0.000431229 0.000862457 DU -16.8674 27.2991 DUDX -62795.6 -15681.1 79112.1 PRESSURE: 460 -4654.09 -203.301 -74.658 -203.301 -4741.3 45.8773 -74.658 45.8773 -4427.68 GPRESSURE: 460 -4676.52 -193.037 -57.0401 -189.223 -4751.29 45.4276 -60.8463 55.0185 -4451.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2342.0940 3631.0406 5819.8411 13.8282 -85063.0650 624.8893 0.0000 0.0000 0.0000 -72631.3719 0.0000 -72631.3719 -72631.3719 0.0000 -4607.6919 -4626.4985 329585.6008 -4607.6919 -4626.4985 LINE MINIMIZER BRACKET: DX 0.000142861 0.000719596 DU -1.04056 28.3396 DUDX -15681.1 -35.1884 79112.1 LINE MINIMIZER REDUCING GRADIENT FROM 100701 TO 100.701 PRESSURE: 461 -4621.71 -211.916 -76.4234 -211.916 -4693.94 46.5826 -76.4234 46.5826 -4402.54 GPRESSURE: 461 -4665.89 -203.343 -59.8019 -199.567 -4733.72 43.9745 -61.1648 54.0239 -4440.29 ENERGY: 461 2330.1979 3629.5616 5817.5243 13.4634 -85095.9214 636.9736 0.0000 0.0000 0.0000 -72668.2005 0.0000 -72668.2005 -72668.2005 0.0000 -4572.7294 -4613.2993 329585.6008 -4572.7294 -4613.2993 PRESSURE: 462 -4597.2 -220.577 -78.3525 -220.577 -4655.07 47.8093 -78.3525 47.8093 -4384.7 GPRESSURE: 462 -4655.82 -213.733 -62.6752 -210.004 -4717.24 43.1131 -61.6326 53.5658 -4429.2 ENERGY: 462 2328.7676 3631.5452 5815.4279 13.2797 -85129.0239 650.2610 0.0000 0.0000 0.0000 -72689.7424 0.0000 -72689.7424 -72689.7424 0.0000 -4545.6586 -4600.7532 329585.6008 -4545.6586 -4600.7532 PRESSURE: 463 -4571.43 -237.867 -81.9491 -237.867 -4602.46 51.4766 -81.9491 51.4766 -4371.89 GPRESSURE: 463 -4636.96 -234.547 -68.0457 -230.933 -4687.19 42.8429 -62.2598 53.9659 -4408.89 ENERGY: 463 2357.3553 3645.9090 5811.9092 13.4767 -85196.0921 680.5354 0.0000 0.0000 0.0000 -72686.9065 0.0000 -72686.9065 -72686.9065 0.0000 -4515.2588 -4577.6820 329585.6008 -4515.2588 -4577.6820 LINE MINIMIZER BRACKET: DX 0.000440242 0.000880484 DU -21.5419 2.8359 DUDX -66172.8 -31567.4 38019.5 PRESSURE: 464 -4581.5 -228.39 -80.0557 -228.39 -4626.99 49.2152 -80.0557 49.2152 -4374.94 GPRESSURE: 464 -4646.9 -223.133 -65.2005 -219.454 -4703.05 42.6932 -61.9919 53.4661 -4419.51 ENERGY: 464 2336.5348 3636.3436 5813.7192 13.2740 -85159.1910 663.3773 0.0000 0.0000 0.0000 -72695.9420 0.0000 -72695.9420 -72695.9420 0.0000 -4527.8091 -4589.8180 329585.6008 -4527.8091 -4589.8180 LINE MINIMIZER BRACKET: DX 0.000399482 0.000481001 DU -6.19966 9.03557 DUDX -31567.4 -68.6526 38019.5 LINE MINIMIZER REDUCING GRADIENT FROM 92484.5 TO 92.4845 PRESSURE: 465 -4578.77 -215.199 -85.581 -215.199 -4643.06 57.5177 -85.581 57.5177 -4392.74 GPRESSURE: 465 -4630.9 -210.524 -76.044 -206.879 -4707.39 47.5041 -70.3839 57.4621 -4420.73 ENERGY: 465 2335.6199 3631.4214 5811.9870 13.3551 -85195.7719 675.1556 0.0000 0.0000 0.0000 -72728.2330 0.0000 -72728.2330 -72728.2330 0.0000 -4538.1886 -4586.3400 329585.6008 -4538.1886 -4586.3400 PRESSURE: 466 -4584.03 -202.093 -91.2244 -202.093 -4667.91 65.853 -91.2244 65.853 -4417.72 GPRESSURE: 466 -4616.21 -198.101 -87.0444 -194.442 -4713.5 52.5218 -78.8841 61.6882 -4422.82 ENERGY: 466 2347.3910 3630.7531 5810.4761 13.5858 -85232.6517 688.0436 0.0000 0.0000 0.0000 -72742.4021 0.0000 -72742.4021 -72742.4021 0.0000 -4556.5526 -4584.1767 329585.6008 -4556.5526 -4584.1767 PRESSURE: 467 -4618.13 -176.338 -102.574 -176.338 -4743.49 82.452 -102.574 82.452 -4489.58 GPRESSURE: 467 -4590.4 -174.003 -109.167 -170.131 -4730.49 63.0181 -95.9317 70.6869 -4429.92 ENERGY: 467 2409.1092 3642.2143 5808.1007 14.5012 -85307.2111 717.2231 0.0000 0.0000 0.0000 -72716.0626 0.0000 -72716.0626 -72716.0626 0.0000 -4617.0676 -4583.6005 329585.6008 -4617.0676 -4583.6005 LINE MINIMIZER BRACKET: DX 0.000446682 0.000893364 DU -14.1691 26.3395 DUDX -51931.4 -11277.2 70437.6 PRESSURE: 468 -4586.86 -198.498 -92.7831 -198.498 -4676.28 68.1406 -92.7831 68.1406 -4425.88 GPRESSURE: 468 -4612.34 -194.711 -90.0907 -191.041 -4715.43 53.9184 -81.2334 62.8758 -4423.53 ENERGY: 468 2352.8915 3631.3208 5810.0966 13.6762 -85242.8755 691.8076 0.0000 0.0000 0.0000 -72743.0828 0.0000 -72743.0828 -72743.0828 0.0000 -4563.0038 -4583.7690 329585.6008 -4563.0038 -4583.7690 LINE MINIMIZER BRACKET: DX 0.000123583 0.000769781 DU -0.680754 27.0202 DUDX -11277.2 -9.02123 70437.6 LINE MINIMIZER REDUCING GRADIENT FROM 80586.5 TO 80.5865 PRESSURE: 469 -4598.64 -208.178 -93.6844 -208.178 -4693.28 68.3521 -93.6844 68.3521 -4426.77 GPRESSURE: 469 -4615.47 -201.729 -95.7283 -198.599 -4715.77 55.2469 -85.1918 64.4122 -4417.19 ENERGY: 469 2352.1798 3622.1486 5808.5645 13.5023 -85270.7906 702.0125 0.0000 0.0000 0.0000 -72772.3828 0.0000 -72772.3828 -72772.3828 0.0000 -4572.8984 -4582.8095 329585.6008 -4572.8984 -4582.8095 PRESSURE: 470 -4617.44 -218.384 -94.2226 -218.384 -4717.67 68.8454 -94.2226 68.8454 -4434.19 GPRESSURE: 470 -4619.69 -209.204 -101.092 -206.59 -4717.44 57.0495 -88.8715 66.4594 -4411.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2363.0694 3616.6496 5807.1814 13.4246 -85298.9519 713.1763 0.0000 0.0000 0.0000 -72785.4506 0.0000 -72785.4506 -72785.4506 0.0000 -4589.7667 -4583.0067 329585.6008 -4589.7667 -4583.0067 PRESSURE: 471 -4676.26 -240.635 -94.4898 -240.635 -4788.66 70.4533 -94.4898 70.4533 -4468.88 GPRESSURE: 471 -4631.55 -225.782 -111.273 -224.162 -4724.88 61.8821 -95.6635 71.831 -4404.7 ENERGY: 471 2419.5744 3616.7717 5804.8614 13.5452 -85356.2236 738.4545 0.0000 0.0000 0.0000 -72763.0164 0.0000 -72763.0164 -72763.0164 0.0000 -4644.6002 -4587.0452 329585.6008 -4644.6002 -4587.0452 LINE MINIMIZER BRACKET: DX 0.000464127 0.000928254 DU -13.0678 22.4342 DUDX -45648.8 -10680.4 59428.3 PRESSURE: 472 -4624.58 -221.677 -94.3065 -221.677 -4726.65 69.009 -94.3065 69.009 -4437.78 GPRESSURE: 472 -4621.17 -211.644 -102.672 -209.19 -4718.25 57.6565 -89.9377 67.1406 -4410.49 ENERGY: 472 2368.7260 3615.7035 5806.7873 13.4195 -85307.6390 716.7925 0.0000 0.0000 0.0000 -72786.2101 0.0000 -72786.2101 -72786.2101 0.0000 -4596.3383 -4583.3021 329585.6008 -4596.3383 -4583.3021 LINE MINIMIZER BRACKET: DX 0.000142246 0.000786008 DU -0.759545 23.1938 DUDX -10680.4 45.3158 59428.3 LINE MINIMIZER REDUCING GRADIENT FROM 91593.2 TO 91.5932 PRESSURE: 473 -4634.6 -210.066 -98.5628 -210.066 -4726.18 70.0158 -98.5628 70.0158 -4445.26 GPRESSURE: 473 -4627.24 -198.89 -106.488 -196.843 -4710.87 62.4214 -94.2324 70.7723 -4413.13 ENERGY: 473 2361.0522 3604.0271 5805.1999 13.2677 -85328.0179 726.0704 0.0000 0.0000 0.0000 -72818.4005 0.0000 -72818.4005 -72818.4005 0.0000 -4602.0163 -4583.7462 329585.6008 -4602.0163 -4583.7462 PRESSURE: 474 -4652.36 -198.504 -102.686 -198.504 -4733.15 70.7596 -102.686 70.7596 -4459.59 GPRESSURE: 474 -4634.4 -186.259 -110.178 -184.624 -4704.14 67.1456 -98.4399 74.3488 -4416.46 ENERGY: 474 2362.3799 3595.5072 5803.7931 13.2613 -85348.7724 736.3845 0.0000 0.0000 0.0000 -72837.4465 0.0000 -72837.4465 -72837.4465 0.0000 -4615.0343 -4585.0019 329585.6008 -4615.0343 -4585.0019 PRESSURE: 475 -4710.03 -175.57 -110.985 -175.57 -4768.81 71.845 -110.985 71.845 -4508.83 GPRESSURE: 475 -4650.92 -161.383 -117.661 -160.56 -4692.08 76.8812 -107.076 81.7583 -4425.21 ENERGY: 475 2392.1551 3587.9030 5801.5173 13.7084 -85390.9950 760.1862 0.0000 0.0000 0.0000 -72835.5251 0.0000 -72835.5251 -72835.5251 0.0000 -4662.5553 -4589.4028 329585.6008 -4662.5553 -4589.4028 LINE MINIMIZER BRACKET: DX 0.000423055 0.000846109 DU -19.046 1.92139 DUDX -60389.6 -29111.5 33790.1 PRESSURE: 476 -4675.3 -187.836 -106.57 -187.836 -4746.03 71.3593 -106.57 71.3593 -4478.99 GPRESSURE: 476 -4641.57 -174.659 -113.671 -173.396 -4698.26 71.6432 -102.455 77.7689 -4420.14 ENERGY: 476 2371.6823 3590.4186 5802.6487 13.3903 -85368.1705 746.8922 0.0000 0.0000 0.0000 -72843.1383 0.0000 -72843.1383 -72843.1383 0.0000 -4633.4393 -4586.6573 329585.6008 -4633.4393 -4586.6573 LINE MINIMIZER BRACKET: DX 0.000392442 0.000453667 DU -5.69181 7.6132 DUDX -29111.5 -2.77802 33790.1 LINE MINIMIZER REDUCING GRADIENT FROM 91906.1 TO 91.9061 PRESSURE: 477 -4693.34 -193.543 -112.285 -193.543 -4768.9 77.6158 -112.285 77.6158 -4489.88 GPRESSURE: 477 -4645.53 -181.974 -115.185 -180.017 -4711.92 80.3266 -103.026 82.1708 -4421.49 ENERGY: 477 2367.6916 3582.6090 5800.8310 13.3876 -85394.6689 756.1348 0.0000 0.0000 0.0000 -72874.0149 0.0000 -72874.0149 -72874.0149 0.0000 -4650.7088 -4592.9794 329585.6008 -4650.7088 -4592.9794 PRESSURE: 478 -4719.19 -198.964 -117.772 -198.964 -4799.5 83.9563 -117.772 83.9563 -4507.92 GPRESSURE: 478 -4650.5 -189.077 -116.465 -186.409 -4726.45 89.3177 -103.378 86.8817 -4423.79 ENERGY: 478 2374.4587 3577.8282 5799.1864 13.5010 -85421.4565 766.4042 0.0000 0.0000 0.0000 -72890.0780 0.0000 -72890.0780 -72890.0780 0.0000 -4675.5355 -4600.2474 329585.6008 -4675.5355 -4600.2474 PRESSURE: 479 -4794.3 -208.918 -128.567 -208.918 -4884.05 96.5948 -128.567 96.5948 -4565.73 GPRESSURE: 479 -4663.44 -202.557 -118.846 -198.476 -4758.29 107.912 -103.892 96.923 -4431.58 ENERGY: 479 2420.3804 3577.3605 5796.4471 14.0726 -85476.0963 790.1079 0.0000 0.0000 0.0000 -72877.7278 0.0000 -72877.7278 -72877.7278 0.0000 -4748.0254 -4617.7691 329585.6008 -4748.0254 -4617.7691 LINE MINIMIZER BRACKET: DX 0.000416091 0.000832183 DU -16.0631 12.3502 DUDX -56443.3 -20858.6 50769.3 PRESSURE: 480 -4737.95 -201.993 -120.98 -201.993 -4821.01 87.5814 -120.98 87.5814 -4521.8 GPRESSURE: 480 -4653.92 -193.115 -117.219 -190.033 -4735.39 94.5923 -103.586 89.6605 -4425.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2383.4020 3576.4373 5798.3088 13.6207 -85437.2862 772.8878 0.0000 0.0000 0.0000 -72892.6297 0.0000 -72892.6297 -72892.6297 0.0000 -4693.5854 -4604.9745 329585.6008 -4693.5854 -4604.9745 LINE MINIMIZER BRACKET: DX 0.000243116 0.000589067 DU -2.55169 14.9019 DUDX -20858.6 -2.26452 50769.3 LINE MINIMIZER REDUCING GRADIENT FROM 84479.3 TO 84.4793 PRESSURE: 481 -4750.56 -188.854 -117.981 -188.854 -4823.8 87.4301 -117.981 87.4301 -4528.49 GPRESSURE: 481 -4653.91 -181.601 -115.691 -178.96 -4728.56 91.338 -101.737 86.6109 -4428.76 ENERGY: 481 2380.2070 3574.8693 5796.4468 13.3839 -85469.1470 781.6150 0.0000 0.0000 0.0000 -72922.6249 0.0000 -72922.6249 -72922.6249 0.0000 -4700.9527 -4603.7441 329585.6008 -4700.9527 -4603.7441 PRESSURE: 482 -4769.9 -175.811 -115.001 -175.811 -4833.5 87.0323 -115.001 87.0323 -4541.84 GPRESSURE: 482 -4654.39 -170.081 -114.141 -167.896 -4722.33 88.1465 -99.8826 83.6512 -4432.66 ENERGY: 482 2385.3938 3575.8753 5794.7158 13.2123 -85501.3023 791.2701 0.0000 0.0000 0.0000 -72940.8349 0.0000 -72940.8349 -72940.8349 0.0000 -4715.0806 -4603.1278 329585.6008 -4715.0806 -4603.1278 PRESSURE: 483 -4829.19 -150.002 -109.031 -150.002 -4873.55 85.2095 -109.031 85.2095 -4587.89 GPRESSURE: 483 -4657.29 -146.995 -110.938 -145.776 -4711.58 81.7028 -96.0898 77.7165 -4442.05 ENERGY: 483 2421.0115 3585.5930 5791.6506 13.0634 -85566.4889 813.4424 0.0000 0.0000 0.0000 -72941.7280 0.0000 -72941.7280 -72941.7280 0.0000 -4763.5411 -4603.6420 329585.6008 -4763.5411 -4603.6420 PRESSURE: 484 -5028.44 -100.195 -96.9923 -100.195 -5035.33 79.1567 -96.9923 79.1567 -4757.44 GPRESSURE: 484 -4668.72 -101.514 -104.089 -102.296 -4695.91 70.2933 -88.1511 67.5921 -4467.33 ENERGY: 484 2594.3605 3635.7511 5787.1320 13.5318 -85700.0883 869.9211 0.0000 0.0000 0.0000 -72799.3918 0.0000 -72799.3918 -72799.3918 0.0000 -4940.4036 -4610.6529 329585.6008 -4940.4036 -4610.6529 LINE MINIMIZER BRACKET: DX 0.000849227 0.00169845 DU -0.893038 142.336 DUDX -28947.9 26990.4 140875 PRESSURE: 485 -4797.38 -162.318 -111.882 -162.318 -4850.85 86.2648 -111.882 86.2648 -4562.49 GPRESSURE: 485 -4655.73 -158.055 -112.473 -156.361 -4716.48 84.8192 -97.9108 80.5844 -4437.25 ENERGY: 485 2399.6586 3579.6352 5793.0594 13.1029 -85535.0086 802.2884 0.0000 0.0000 0.0000 -72947.2642 0.0000 -72947.2642 -72947.2642 0.0000 -4736.9058 -4603.1549 329585.6008 -4736.9058 -4603.1549 LINE MINIMIZER BRACKET: DX 0.000440537 0.00040869 DU -6.42922 5.53618 DUDX -28947.9 5.65523 26990.4 LINE MINIMIZER REDUCING GRADIENT FROM 90774 TO 90.774 PRESSURE: 486 -4783.99 -191.077 -114.287 -191.077 -4836.35 101.908 -114.287 101.908 -4538.08 GPRESSURE: 486 -4658.56 -192.852 -121.719 -190.873 -4718.08 92.0832 -110.387 93.2244 -4424.87 ENERGY: 486 2390.7881 3585.9565 5790.1619 12.6314 -85595.3387 822.2977 0.0000 0.0000 0.0000 -72993.5032 0.0000 -72993.5032 -72993.5032 0.0000 -4719.4720 -4600.5042 329585.6008 -4719.4720 -4600.5042 PRESSURE: 487 -4800.47 -219.947 -116.211 -219.947 -4851.5 117.696 -116.211 117.696 -4540.26 GPRESSURE: 487 -4664.99 -227.867 -130.515 -225.479 -4723.48 100 -122.283 106.521 -4414.71 ENERGY: 487 2419.4988 3603.6959 5787.8469 12.4823 -85656.7956 846.4942 0.0000 0.0000 0.0000 -72986.7775 0.0000 -72986.7775 -72986.7775 0.0000 -4730.7451 -4601.0622 329585.6008 -4730.7451 -4601.0622 LINE MINIMIZER BRACKET: DX 0.00080064 0.00080064 DU -46.239 6.72572 DUDX -90774 -24869.4 41348 PRESSURE: 488 -4786.61 -201.832 -115.105 -201.832 -4838.59 107.819 -115.105 107.819 -4535.83 GPRESSURE: 488 -4660.5 -205.893 -125.098 -203.769 -4719.72 94.9904 -114.941 98.1425 -4420.85 ENERGY: 488 2397.1192 3591.2504 5789.2282 12.5369 -85618.1824 830.8389 0.0000 0.0000 0.0000 -72997.2088 0.0000 -72997.2088 -72997.2088 0.0000 -4720.3444 -4600.3574 329585.6008 -4720.3444 -4600.3574 LINE MINIMIZER BRACKET: DX 0.000299241 0.000501398 DU -3.70567 10.4314 DUDX -24869.4 -169.686 41348 PRESSURE: 489 -4787.49 -203.657 -115.216 -203.657 -4839.36 108.838 -115.216 108.838 -4535.81 GPRESSURE: 489 -4660.91 -208.102 -125.639 -205.953 -4720.03 95.5154 -115.677 99.0048 -4420.2 ENERGY: 489 2398.6935 3592.2935 5789.0798 12.5255 -85622.0299 832.3280 0.0000 0.0000 0.0000 -72997.1096 0.0000 -72997.1096 -72997.1096 0.0000 -4720.8873 -4600.3815 329585.6008 -4720.8873 -4600.3815 LINE MINIMIZER BRACKET: DX 0.000299241 5.01398e-05 DU -3.70567 0.0992146 DUDX -24869.4 -169.686 3974.12 PRESSURE: 490 -4786.7 -202.027 -115.108 -202.027 -4838.67 107.921 -115.108 107.921 -4535.84 GPRESSURE: 490 -4660.55 -206.126 -125.144 -204 -4719.76 95.0425 -115.006 98.228 -4420.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2397.2700 3591.3527 5789.2133 12.5357 -85618.5753 830.9870 0.0000 0.0000 0.0000 -72997.2167 0.0000 -72997.2167 -72997.2167 0.0000 -4720.4034 -4600.3696 329585.6008 -4720.4034 -4600.3696 LINE MINIMIZER BRACKET: DX 5.01398e-06 4.51258e-05 DU -0.00782196 0.107037 DUDX -169.686 244.664 3974.12 PRESSURE: 491 -4786.7 -202.007 -115.103 -202.007 -4838.66 107.908 -115.103 107.908 -4535.84 GPRESSURE: 491 -4660.55 -206.102 -125.135 -203.976 -4719.75 95.0354 -114.996 98.2174 -4420.81 ENERGY: 491 2397.2548 3591.3425 5789.2148 12.5358 -85618.5385 830.9722 0.0000 0.0000 0.0000 -72997.2185 0.0000 -72997.2185 -72997.2185 0.0000 -4720.4004 -4600.3713 329585.6008 -4720.4004 -4600.3713 LINE MINIMIZER BRACKET: DX 4.51258e-06 5.01398e-07 DU -0.00961115 0.00178919 DUDX -169.686 203.21 244.664 PRESSURE: 492 -4786.69 -201.99 -115.104 -201.99 -4838.65 107.901 -115.104 107.901 -4535.83 GPRESSURE: 492 -4660.54 -206.082 -125.131 -203.956 -4719.75 95.0326 -114.99 98.2115 -4420.81 ENERGY: 492 2397.2412 3591.3332 5789.2161 12.5359 -85618.4987 830.9589 0.0000 0.0000 0.0000 -72997.2134 0.0000 -72997.2134 -72997.2134 0.0000 -4720.3899 -4600.3651 329585.6008 -4720.3899 -4600.3651 LINE MINIMIZER BRACKET: DX 4.51258e-07 5.01398e-07 DU -0.00506652 0.00178919 DUDX 165.854 203.21 244.664 PRESSURE: 493 -4786.7 -202.007 -115.103 -202.007 -4838.66 107.908 -115.103 107.908 -4535.84 GPRESSURE: 493 -4660.55 -206.102 -125.135 -203.976 -4719.75 95.0354 -114.996 98.2174 -4420.81 ENERGY: 493 2397.2548 3591.3425 5789.2148 12.5358 -85618.5385 830.9722 0.0000 0.0000 0.0000 -72997.2185 0.0000 -72997.2185 -72997.2185 0.0000 -4720.4004 -4600.3713 329585.6008 -4720.4004 -4600.3713 LINE MINIMIZER REDUCING GRADIENT FROM 98445.7 TO 98.4457 PRESSURE: 494 -4735.29 -182.778 -112.902 -182.778 -4794.59 102.077 -112.902 102.077 -4476.26 GPRESSURE: 494 -4645.09 -188.803 -124.01 -186.189 -4711.86 91.3637 -116.224 95.31 -4394.76 ENERGY: 494 2383.3876 3594.5116 5787.6976 12.1759 -85645.1191 840.3753 0.0000 0.0000 0.0000 -73026.9711 0.0000 -73026.9711 -73026.9711 0.0000 -4668.7120 -4583.9027 329585.6008 -4668.7120 -4583.9027 PRESSURE: 495 -4692.48 -163.699 -110.937 -163.699 -4758.63 96.5615 -110.937 96.5615 -4424.22 GPRESSURE: 495 -4631.16 -171.636 -123.033 -168.479 -4704.92 88.1541 -117.628 92.8554 -4369.66 ENERGY: 495 2379.9943 3600.9837 5786.3518 11.9063 -85672.1692 850.8900 0.0000 0.0000 0.0000 -73042.0432 0.0000 -73042.0432 -73042.0432 0.0000 -4625.1106 -4568.5802 329585.6008 -4625.1106 -4568.5802 PRESSURE: 496 -4631.04 -126.277 -107.572 -126.277 -4710.76 86.2575 -107.572 86.2575 -4342.72 GPRESSURE: 496 -4606.2 -138.032 -121.396 -133.606 -4693.55 82.8942 -120.787 89.0865 -4322.34 ENERGY: 496 2404.6416 3623.8163 5784.1820 11.6331 -85727.2290 875.3889 0.0000 0.0000 0.0000 -73027.5672 0.0000 -73027.5672 -73027.5672 0.0000 -4561.5102 -4540.6969 329585.6008 -4561.5102 -4540.6969 LINE MINIMIZER BRACKET: DX 0.000378486 0.000756973 DU -15.0721 14.476 DUDX -59327.1 -20152.1 58496.7 PRESSURE: 497 -4673.71 -154.023 -109.981 -154.023 -4743.32 93.8184 -109.981 93.8184 -4400.46 GPRESSURE: 497 -4624.45 -162.937 -122.55 -159.481 -4701.7 86.6481 -118.375 91.7361 -4357.19 ENERGY: 497 2382.3188 3605.5849 5785.7284 11.8026 -85686.1999 856.7271 0.0000 0.0000 0.0000 -73044.0380 0.0000 -73044.0380 -73044.0380 0.0000 -4605.8308 -4561.1149 329585.6008 -4605.8308 -4561.1149 LINE MINIMIZER BRACKET: DX 0.000194199 0.000562774 DU -1.99484 16.4709 DUDX -20152.1 -20.2857 58496.7 LINE MINIMIZER REDUCING GRADIENT FROM 76400.2 TO 76.4002 PRESSURE: 498 -4641.05 -162.013 -114.325 -162.013 -4696.4 95.8774 -114.325 95.8774 -4371.42 GPRESSURE: 498 -4625.17 -170.994 -121.908 -166.898 -4691.28 90.4226 -121.294 94.6719 -4360.73 ENERGY: 498 2371.0967 3609.0264 5784.4238 11.6198 -85711.8379 864.9609 0.0000 0.0000 0.0000 -73070.7103 0.0000 -73070.7103 -73070.7103 0.0000 -4569.6206 -4559.0613 329585.6008 -4569.6206 -4559.0613 PRESSURE: 499 -4614.82 -169.714 -118.972 -169.714 -4655.56 97.7788 -118.972 97.7788 -4348.29 GPRESSURE: 499 -4626.54 -178.886 -121.533 -174.169 -4681.37 94.2988 -124.511 97.6898 -4364.87 ENERGY: 499 2367.5436 3615.1243 5783.2396 11.5065 -85737.7468 874.0375 0.0000 0.0000 0.0000 -73086.2953 0.0000 -73086.2953 -73086.2953 0.0000 -4539.5591 -4557.5936 329585.6008 -4539.5591 -4557.5936 PRESSURE: 500 -4580.44 -184.617 -128.313 -184.617 -4592.78 101.315 -128.313 101.315 -4320.56 GPRESSURE: 500 -4629.99 -194.5 -120.726 -188.592 -4663.74 102.558 -130.944 104.166 -4375.77 TIMING: 500 CPU: 217.415, 0.382481/step Wall: 217.415, 0.382481/step, 0.371856 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 2383.3974 3635.2929 5781.2303 11.4880 -85790.4928 894.8145 0.0000 0.0000 0.0000 -73084.2698 0.0000 -73084.2698 -73084.2698 0.0000 -4497.9247 -4556.5001 329585.6008 -4497.9247 -4556.5001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 LINE MINIMIZER BRACKET: DX 0.000422173 0.000844345 DU -15.585 2.02551 DUDX -50112.5 -23813.5 28900 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.004 seconds, 2570.734 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.003 seconds, 2570.734 MB of memory in use PRESSURE: 501 -4596.12 -176.533 -123.169 -176.533 -4623.96 99.3669 -123.169 99.3669 -4332.75 GPRESSURE: 501 -4627.9 -185.969 -121.141 -180.705 -4673.04 97.9034 -127.396 100.501 -4369.5 ENERGY: 501 2370.9525 3622.9679 5782.2678 11.4637 -85761.5620 883.0336 0.0000 0.0000 0.0000 -73090.8765 0.0000 -73090.8765 -73090.8765 0.0000 -4517.6100 -4556.8149 329585.6008 -4517.6100 -4556.8149 LINE MINIMIZER BRACKET: DX 0.000383536 0.000460809 DU -4.58117 6.60669 DUDX -23813.5 105.83 28900 PRESSURE: 502 -4597.77 -175.835 -122.761 -175.835 -4626.94 99.1918 -122.761 99.1918 -4334.05 GPRESSURE: 502 -4627.76 -185.24 -121.193 -180.031 -4673.9 97.5184 -127.121 100.196 -4368.99 ENERGY: 502 2370.3275 3622.0848 5782.3605 11.4654 -85759.1773 882.1013 0.0000 0.0000 0.0000 -73090.8378 0.0000 -73090.8378 -73090.8378 0.0000 -4519.5862 -4556.8807 329585.6008 -4519.5862 -4556.8807 LINE MINIMIZER BRACKET: DX 3.83536e-05 0.000460809 DU -0.0387015 6.60669 DUDX -2287.8 105.83 28900 PRESSURE: 503 -4596.27 -176.463 -123.126 -176.463 -4624.26 99.3505 -123.126 99.3505 -4332.87 GPRESSURE: 503 -4627.87 -185.895 -121.144 -180.638 -4673.13 97.8658 -127.367 100.471 -4369.44 ENERGY: 503 2370.8872 3622.8786 5782.2770 11.4638 -85761.3179 882.9401 0.0000 0.0000 0.0000 -73090.8712 0.0000 -73090.8712 -73090.8712 0.0000 -4517.7989 -4556.8146 329585.6008 -4517.7989 -4556.8146 LINE MINIMIZER BRACKET: DX 3.83536e-06 0.000460809 DU -0.00525331 6.60669 DUDX -133.359 105.83 28900 PRESSURE: 504 -4596.14 -176.525 -123.166 -176.525 -4623.99 99.3653 -123.166 99.3653 -4332.76 GPRESSURE: 504 -4627.9 -185.96 -121.143 -180.698 -4673.05 97.8997 -127.395 100.498 -4369.5 ENERGY: 504 2370.9460 3622.9590 5782.2687 11.4637 -85761.5384 883.0243 0.0000 0.0000 0.0000 -73090.8768 0.0000 -73090.8768 -73090.8768 0.0000 -4517.6299 -4556.8158 329585.6008 -4517.6299 -4556.8158 LINE MINIMIZER BRACKET: DX 3.45182e-06 3.83536e-07 DU -0.00559894 0.000345624 DUDX -133.359 81.871 105.83 PRESSURE: 505 -4596.16 -176.52 -123.163 -176.52 -4624.02 99.3641 -123.163 99.3641 -4332.77 GPRESSURE: 505 -4627.9 -185.955 -121.144 -180.693 -4673.06 97.8966 -127.392 100.496 -4369.49 ENERGY: 505 2370.9401 3622.9509 5782.2695 11.4637 -85761.5169 883.0159 0.0000 0.0000 0.0000 -73090.8768 0.0000 -73090.8768 -73090.8768 0.0000 -4517.6475 -4556.8164 329585.6008 -4517.6475 -4556.8164 LINE MINIMIZER BRACKET: DX 3.10664e-06 3.45182e-07 DU -0.00564095 4.20169e-05 DUDX -133.359 60.3027 81.871 LINE MINIMIZER REDUCING GRADIENT FROM 70186.6 TO 70.1866 PRESSURE: 506 -4578.33 -169.402 -125.781 -169.402 -4609.82 95.0675 -125.781 95.0675 -4322.8 GPRESSURE: 506 -4615.34 -178.645 -124.856 -172.287 -4662.62 92.7701 -133.368 94.8824 -4356 ENERGY: 506 2366.9716 3624.9206 5781.0661 11.4654 -85790.5037 890.4959 0.0000 0.0000 0.0000 -73115.5840 0.0000 -73115.5840 -73115.5840 0.0000 -4503.6528 -4544.6529 329585.6008 -4503.6528 -4544.6529 PRESSURE: 507 -4566.06 -162.365 -128.583 -162.365 -4601.35 90.7496 -128.583 90.7496 -4318.36 GPRESSURE: 507 -4603.29 -171.458 -128.575 -164.039 -4653.06 87.7548 -139.35 89.3743 -4343.38 ENERGY: 507 2370.4270 3629.1975 5779.9956 11.5649 -85819.7654 898.7406 0.0000 0.0000 0.0000 -73129.8400 0.0000 -73129.8400 -73129.8400 0.0000 -4495.2543 -4533.2409 329585.6008 -4495.2543 -4533.2409 PRESSURE: 508 -4557.73 -148.364 -134.824 -148.364 -4601.57 82.2525 -134.824 82.2525 -4326.29 GPRESSURE: 508 -4580.32 -157.32 -136.125 -147.821 -4636.54 78.2991 -151.396 78.8918 -4320.97 ENERGY: 508 2399.5270 3644.6994 5778.2538 12.0675 -85879.1361 917.5921 0.0000 0.0000 0.0000 -73126.9963 0.0000 -73126.9963 -73126.9963 0.0000 -4495.1981 -4512.6116 329585.6008 -4495.1981 -4512.6116 LINE MINIMIZER BRACKET: DX 0.00042653 0.000853061 DU -14.2559 2.8437 DUDX -45592.7 -21000.5 28242.6 PRESSURE: 509 -4559.89 -156.265 -131.198 -156.265 -4598.64 87.0462 -131.198 87.0462 -4318.99 GPRESSURE: 509 -4593.27 -165.278 -131.843 -156.954 -4645.51 83.5671 -144.561 84.7519 -4333.2 ENERGY: 509 2379.3602 3634.7483 5779.1786 11.7312 -85845.2519 906.4833 0.0000 0.0000 0.0000 -73133.7503 0.0000 -73133.7503 -73133.7503 0.0000 -4492.5053 -4523.9939 329585.6008 -4492.5053 -4523.9939 LINE MINIMIZER BRACKET: DX 0.0003681 0.000484961 DU -3.9103 6.754 DUDX -21000.5 232.798 28242.6 PRESSURE: 510 -4560.31 -156.871 -130.928 -156.871 -4598.7 87.3897 -130.928 87.3897 -4318.7 GPRESSURE: 510 -4594.25 -165.892 -131.516 -157.656 -4646.22 83.9556 -144.039 85.1849 -4334.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2378.2191 3634.1156 5779.2559 11.7112 -85842.6755 905.6825 0.0000 0.0000 0.0000 -73133.6913 0.0000 -73133.6913 -73133.6913 0.0000 -4492.5719 -4524.8729 329585.6008 -4492.5719 -4524.8729 LINE MINIMIZER BRACKET: DX 3.681e-05 0.000484961 DU -0.0589527 6.754 DUDX -1890.98 232.798 28242.6 PRESSURE: 511 -4559.92 -156.327 -131.176 -156.327 -4598.64 87.0782 -131.176 87.0782 -4318.96 GPRESSURE: 511 -4593.36 -165.341 -131.816 -157.025 -4645.57 83.6035 -144.514 84.7925 -4333.3 ENERGY: 511 2379.2436 3634.6843 5779.1863 11.7292 -85844.9922 906.4030 0.0000 0.0000 0.0000 -73133.7459 0.0000 -73133.7459 -73133.7459 0.0000 -4492.5078 -4524.0790 329585.6008 -4492.5078 -4524.0790 LINE MINIMIZER BRACKET: DX 3.681e-06 0.000484961 DU -0.00433647 6.754 DUDX 20.2547 232.798 28242.6 PRESSURE: 512 -4559.89 -156.265 -131.198 -156.265 -4598.64 87.0462 -131.198 87.0462 -4318.99 GPRESSURE: 512 -4593.27 -165.278 -131.843 -156.954 -4645.51 83.5671 -144.561 84.7519 -4333.2 ENERGY: 512 2379.3602 3634.7483 5779.1786 11.7312 -85845.2519 906.4833 0.0000 0.0000 0.0000 -73133.7503 0.0000 -73133.7503 -73133.7503 0.0000 -4492.5053 -4523.9939 329585.6008 -4492.5053 -4523.9939 LINE MINIMIZER REDUCING GRADIENT FROM 84184.3 TO 84.1843 PRESSURE: 513 -4567.75 -170.286 -127.01 -170.286 -4609.64 86.4616 -127.01 86.4616 -4313.29 GPRESSURE: 513 -4597.39 -176.884 -130.724 -167.779 -4646.36 86.8611 -143.67 87.9713 -4324.21 ENERGY: 513 2375.5908 3633.0142 5777.9192 11.8054 -85873.5119 914.8906 0.0000 0.0000 0.0000 -73160.2916 0.0000 -73160.2916 -73160.2916 0.0000 -4496.8915 -4522.6560 329585.6008 -4496.8915 -4522.6560 PRESSURE: 514 -4582 -184.265 -122.999 -184.265 -4627.24 85.7639 -122.999 85.7639 -4313.58 GPRESSURE: 514 -4602.05 -188.441 -129.776 -178.579 -4647.87 90.1116 -142.971 91.1268 -4315.82 ENERGY: 514 2379.7627 3633.8170 5776.8131 11.9663 -85901.9670 924.2258 0.0000 0.0000 0.0000 -73175.3821 0.0000 -73175.3821 -73175.3821 0.0000 -4507.6066 -4521.9098 329585.6008 -4507.6066 -4521.9098 PRESSURE: 515 -4628.96 -211.895 -114.962 -211.895 -4683.32 84.2432 -114.962 84.2432 -4332.34 GPRESSURE: 515 -4612.21 -211.201 -127.826 -199.897 -4653.86 96.6765 -141.583 97.5057 -4300.91 ENERGY: 515 2411.9546 3642.9929 5775.0608 12.5334 -85959.7031 945.7806 0.0000 0.0000 0.0000 -73171.3808 0.0000 -73171.3808 -73171.3808 0.0000 -4548.2065 -4522.3246 329585.6008 -4548.2065 -4522.3246 LINE MINIMIZER BRACKET: DX 0.000380909 0.000761818 DU -15.0904 4.00128 DUDX -54393.1 -24573.7 35222.6 PRESSURE: 516 -4598.29 -195.67 -119.741 -195.67 -4646.93 85.1927 -119.741 85.1927 -4318.37 GPRESSURE: 516 -4606.02 -197.838 -129.031 -187.378 -4649.82 92.8393 -142.443 93.7822 -4309.37 ENERGY: 516 2389.1697 3636.3775 5776.0170 12.1613 -85925.5775 932.6316 0.0000 0.0000 0.0000 -73179.2204 0.0000 -73179.2204 -73179.2204 0.0000 -4521.1957 -4521.7369 329585.6008 -4521.1957 -4521.7369 LINE MINIMIZER BRACKET: DX 0.000313832 0.000447986 DU -3.83829 7.83957 DUDX -24573.7 25.5583 35222.6 LINE MINIMIZER REDUCING GRADIENT FROM 81755 TO 81.755 PRESSURE: 517 -4601.27 -192.867 -128.662 -192.867 -4641.72 84.2315 -128.662 84.2315 -4315.68 GPRESSURE: 517 -4614.25 -193.148 -130.875 -182.988 -4642.19 95.6627 -143.701 96.2471 -4318.23 ENERGY: 517 2381.8600 3629.4562 5774.8094 12.1299 -85943.6969 940.5212 0.0000 0.0000 0.0000 -73204.9202 0.0000 -73204.9202 -73204.9202 0.0000 -4519.5580 -4524.8895 329585.6008 -4519.5580 -4524.8895 PRESSURE: 518 -4609.95 -190.296 -137.819 -190.296 -4643.66 83.6885 -137.819 83.6885 -4319.25 GPRESSURE: 518 -4622.41 -188.663 -132.86 -178.777 -4635.73 99.055 -145.103 99.3014 -4327.82 ENERGY: 518 2382.6633 3624.9604 5773.7272 12.1821 -85962.0550 949.3108 0.0000 0.0000 0.0000 -73219.2112 0.0000 -73219.2112 -73219.2112 0.0000 -4524.2871 -4528.6536 329585.6008 -4524.2871 -4528.6536 PRESSURE: 519 -4645.42 -185.239 -156.716 -185.239 -4668.61 83.8363 -156.716 83.8363 -4345.02 GPRESSURE: 519 -4639.56 -179.663 -137.117 -170.286 -4625.91 107.533 -148.192 107.121 -4349.02 ENERGY: 519 2408.8417 3623.2600 5771.9366 12.5334 -85999.6964 969.6862 0.0000 0.0000 0.0000 -73213.4387 0.0000 -73213.4387 -73213.4387 0.0000 -4553.0166 -4538.1649 329585.6008 -4553.0166 -4538.1649 LINE MINIMIZER BRACKET: DX 0.000382969 0.000765938 DU -14.291 5.77255 DUDX -52175 -22392.7 37859.6 PRESSURE: 520 -4620.48 -188.293 -144.814 -188.293 -4649.66 83.5672 -144.814 83.5672 -4326 GPRESSURE: 520 -4628.8 -185.206 -134.421 -175.508 -4631.53 101.976 -146.228 101.977 -4335.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2388.6040 3623.1851 5772.9992 12.2752 -85976.0044 956.4897 0.0000 0.0000 0.0000 -73222.4511 0.0000 -73222.4511 -73222.4511 0.0000 -4532.0464 -4531.9282 329585.6008 -4532.0464 -4531.9282 LINE MINIMIZER BRACKET: DX 0.000286532 0.000479405 DU -3.23989 9.01244 DUDX -22392.7 35.2237 37859.6 LINE MINIMIZER REDUCING GRADIENT FROM 71159.8 TO 71.1598 PRESSURE: 521 -4617.64 -185.632 -144.25 -185.632 -4661.14 81.3225 -144.25 81.3225 -4330.03 GPRESSURE: 521 -4626.86 -182.156 -128.322 -173.524 -4644.34 97.2431 -141.624 97.74 -4342.69 ENERGY: 521 2382.2783 3614.4835 5771.8437 12.1816 -85990.4922 963.2092 0.0000 0.0000 0.0000 -73246.4961 0.0000 -73246.4961 -73246.4961 0.0000 -4536.2667 -4537.9626 329585.6008 -4536.2667 -4537.9626 PRESSURE: 522 -4620.29 -182.804 -144.014 -182.804 -4678.72 79.0984 -144.014 79.0984 -4339.24 GPRESSURE: 522 -4625.28 -178.921 -122.435 -171.323 -4658.14 92.6537 -137.207 93.5999 -4350.3 ENERGY: 522 2382.2584 3607.8811 5770.8218 12.2322 -86005.2620 970.7160 0.0000 0.0000 0.0000 -73261.3524 0.0000 -73261.3524 -73261.3524 0.0000 -4546.0843 -4544.5736 329585.6008 -4546.0843 -4544.5736 PRESSURE: 523 -4641.8 -176.938 -144.474 -176.938 -4731.08 74.877 -144.474 74.877 -4373.62 GPRESSURE: 523 -4622.86 -172.188 -111.272 -166.543 -4687.57 84.0674 -128.913 85.7281 -4367.04 ENERGY: 523 2401.1407 3600.9768 5769.1766 12.7642 -86035.4147 988.1652 0.0000 0.0000 0.0000 -73263.1911 0.0000 -73263.1911 -73263.1911 0.0000 -4582.1676 -4559.1554 329585.6008 -4582.1676 -4559.1554 PRESSURE: 524 -4749.4 -164.397 -148.895 -164.397 -4905.42 67.7209 -148.895 67.7209 -4505.51 GPRESSURE: 524 -4620.4 -157.527 -91.1493 -155.338 -4754.46 69.6826 -114.231 72.1214 -4405.84 ENERGY: 524 2514.8798 3612.4130 5767.4446 15.5348 -86098.6125 1033.4078 0.0000 0.0000 0.0000 -73154.9325 0.0000 -73154.9325 -73154.9325 0.0000 -4720.1098 -4593.5675 329585.6008 -4720.1098 -4593.5675 LINE MINIMIZER BRACKET: DX 0.000804074 0.00160815 DU -1.83869 108.259 DUDX -25286.3 20780.7 114004 PRESSURE: 525 -4629.49 -179.656 -144.169 -179.656 -4704.65 76.7823 -144.169 76.7823 -4355.54 GPRESSURE: 525 -4623.89 -175.303 -116.257 -168.793 -4674 87.88 -132.617 89.2451 -4359.29 ENERGY: 525 2389.5112 3603.0466 5769.8522 12.4537 -86021.7494 979.8968 0.0000 0.0000 0.0000 -73266.9889 0.0000 -73266.9889 -73266.9889 0.0000 -4563.2266 -4552.3949 329585.6008 -4563.2266 -4552.3949 LINE MINIMIZER BRACKET: DX 0.000441892 0.000362182 DU -5.63647 3.79778 DUDX -25286.3 -1.63793 20780.7 LINE MINIMIZER REDUCING GRADIENT FROM 69988.8 TO 69.9888 PRESSURE: 526 -4669.56 -176.001 -139.169 -176.001 -4724.62 77.6111 -139.169 77.6111 -4377.22 GPRESSURE: 526 -4617.41 -170.968 -119.145 -162.56 -4653.44 79.565 -135.93 85.5051 -4333.14 ENERGY: 526 2395.0260 3591.9961 5767.9604 12.6377 -86063.6735 992.1270 0.0000 0.0000 0.0000 -73303.9263 0.0000 -73303.9263 -73303.9263 0.0000 -4590.4668 -4534.6618 329585.6008 -4590.4668 -4534.6618 PRESSURE: 527 -4730.3 -172.74 -134.113 -172.74 -4766.87 80.0126 -134.113 80.0126 -4420.45 GPRESSURE: 527 -4611.67 -167.156 -122.041 -156.799 -4635.52 73.3372 -139.111 83.7853 -4309.62 ENERGY: 527 2426.2127 3589.3636 5766.5514 13.1732 -86106.5344 1007.4680 0.0000 0.0000 0.0000 -73303.7656 0.0000 -73303.7656 -73303.7656 0.0000 -4639.2097 -4518.9369 329585.6008 -4639.2097 -4518.9369 LINE MINIMIZER BRACKET: DX 0.000791724 0.000791724 DU -36.9374 0.1607 DUDX -69988.8 -23319.1 23706 PRESSURE: 528 -4697.11 -174.322 -136.644 -174.322 -4742.75 78.5997 -136.644 78.5997 -4395.94 GPRESSURE: 528 -4614.5 -169 -120.554 -159.626 -4644.2 76.2082 -137.501 84.4 -4321.14 ENERGY: 528 2407.2665 3589.6391 5767.2020 12.8586 -86084.7905 999.3339 0.0000 0.0000 0.0000 -73308.4904 0.0000 -73308.4904 -73308.4904 0.0000 -4611.9345 -4526.6121 329585.6008 -4611.9345 -4526.6121 LINE MINIMIZER BRACKET: DX 0.000392446 0.000399278 DU -4.5641 4.7248 DUDX -23319.1 -59.6485 23706 LINE MINIMIZER REDUCING GRADIENT FROM 79271.9 TO 79.2719 PRESSURE: 529 -4706.29 -181.335 -134.104 -181.335 -4755.86 78.4689 -134.104 78.4689 -4415.11 GPRESSURE: 529 -4611.78 -175.575 -118.968 -164.52 -4647.51 74.8253 -133.494 82.2183 -4325.03 ENERGY: 529 2406.8228 3584.8346 5766.1198 12.8955 -86108.1578 1005.3295 0.0000 0.0000 0.0000 -73332.1557 0.0000 -73332.1557 -73332.1557 0.0000 -4625.7534 -4528.1058 329585.6008 -4625.7534 -4528.1058 PRESSURE: 530 -4721.39 -188.324 -131.518 -188.324 -4775.78 78.0863 -131.518 78.0863 -4439.9 GPRESSURE: 530 -4609.37 -182.233 -117.324 -169.453 -4652.03 73.4578 -129.427 80.0176 -4329.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2413.7096 3582.5302 5765.1523 13.0075 -86131.8150 1012.1835 0.0000 0.0000 0.0000 -73345.2318 0.0000 -73345.2318 -73345.2318 0.0000 -4645.6896 -4530.2434 329585.6008 -4645.6896 -4530.2434 PRESSURE: 531 -4769.28 -202.265 -126.07 -202.265 -4836.22 76.527 -126.07 76.527 -4506.21 GPRESSURE: 531 -4605.4 -195.811 -113.756 -179.517 -4664.79 70.7088 -120.955 75.5292 -4339.05 ENERGY: 531 2449.5118 3585.4048 5763.5620 13.4509 -86180.0555 1028.5490 0.0000 0.0000 0.0000 -73339.5770 0.0000 -73339.5770 -73339.5770 0.0000 -4703.9046 -4536.4142 329585.6008 -4703.9046 -4536.4142 LINE MINIMIZER BRACKET: DX 0.000365887 0.000731773 DU -13.0761 5.65478 DUDX -50294.2 -21267.2 37019.2 PRESSURE: 532 -4736.09 -193.459 -129.528 -193.459 -4794.67 77.6593 -129.528 77.6593 -4461.59 GPRESSURE: 532 -4607.66 -187.185 -116.024 -173.13 -4656.05 72.4756 -126.34 78.4122 -4332.68 ENERGY: 532 2423.4258 3582.4269 5764.5157 13.1366 -86149.2888 1017.7681 0.0000 0.0000 0.0000 -73348.0156 0.0000 -73348.0156 -73348.0156 0.0000 -4664.1172 -4532.1311 329585.6008 -4664.1172 -4532.1311 LINE MINIMIZER BRACKET: DX 0.000268373 0.000463401 DU -2.78378 8.43856 DUDX -21267.2 67.862 37019.2 LINE MINIMIZER REDUCING GRADIENT FROM 69645.6 TO 69.6456 PRESSURE: 533 -4714.36 -187.994 -124.301 -187.994 -4764.37 74.0492 -124.301 74.0492 -4434.47 GPRESSURE: 533 -4610.96 -184.067 -109.23 -170.239 -4653.29 71.94 -119.098 75.5716 -4328.6 ENERGY: 533 2415.5667 3580.2277 5763.6458 12.9133 -86165.4422 1022.7134 0.0000 0.0000 0.0000 -73370.3752 0.0000 -73370.3752 -73370.3752 0.0000 -4637.7358 -4530.9504 329585.6008 -4637.7358 -4530.9504 PRESSURE: 534 -4697.68 -182.512 -119.301 -182.512 -4739.66 70.7823 -119.301 70.7823 -4412.48 GPRESSURE: 534 -4614.33 -181.002 -102.641 -167.393 -4651.16 71.8849 -112.037 73.1805 -4324.95 ENERGY: 534 2414.0035 3580.0017 5762.9168 12.8578 -86181.7475 1028.4525 0.0000 0.0000 0.0000 -73383.5151 0.0000 -73383.5151 -73383.5151 0.0000 -4616.6060 -4530.1448 329585.6008 -4616.6060 -4530.1448 PRESSURE: 535 -4679.33 -171.184 -109.429 -171.184 -4706.67 64.9955 -109.429 64.9955 -4384.21 GPRESSURE: 535 -4621.15 -174.67 -89.5286 -161.431 -4648.35 72.9493 -97.9346 69.4831 -4319.28 ENERGY: 535 2429.7312 3585.5016 5761.8711 13.2510 -86214.8412 1042.3769 0.0000 0.0000 0.0000 -73382.1094 0.0000 -73382.1094 -73382.1094 0.0000 -4590.0711 -4529.5940 329585.6008 -4590.0711 -4529.5940 LINE MINIMIZER BRACKET: DX 0.000384711 0.000769421 DU -13.14 1.40574 DUDX -45880.3 -22091.4 25613.4 PRESSURE: 536 -4686.67 -177.27 -114.701 -177.27 -4721.82 67.9965 -114.701 67.9965 -4396.89 GPRESSURE: 536 -4617.41 -178.031 -96.554 -164.608 -4649.73 72.1975 -105.509 71.3082 -4322.12 ENERGY: 536 2418.1441 3581.5529 5762.3665 12.9558 -86196.9846 1034.4721 0.0000 0.0000 0.0000 -73387.4932 0.0000 -73387.4932 -73387.4932 0.0000 -4601.7919 -4529.7562 329585.6008 -4601.7919 -4529.7562 LINE MINIMIZER BRACKET: DX 0.000355325 0.000414097 DU -3.97805 5.38379 DUDX -22091.4 -88.0734 25613.4 PRESSURE: 537 -4685.71 -176.644 -114.161 -176.644 -4720.06 67.6747 -114.161 67.6747 -4395.37 GPRESSURE: 537 -4617.83 -177.675 -95.8413 -164.274 -4649.61 72.244 -104.74 71.0977 -4321.83 ENERGY: 537 2418.9753 3581.8440 5762.3100 12.9766 -86198.7911 1035.2192 0.0000 0.0000 0.0000 -73387.4661 0.0000 -73387.4661 -73387.4661 0.0000 -4600.3816 -4529.7559 329585.6008 -4600.3816 -4529.7559 LINE MINIMIZER BRACKET: DX 0.000355325 4.14097e-05 DU -3.97805 0.0270393 DUDX -22091.4 -88.0734 2478.65 PRESSURE: 538 -4686.56 -177.211 -114.645 -177.211 -4721.63 67.964 -114.645 67.964 -4396.75 GPRESSURE: 538 -4617.45 -178 -96.4804 -164.578 -4649.71 72.2013 -105.429 71.2866 -4322.11 ENERGY: 538 2418.2239 3581.5810 5762.3608 12.9578 -86197.1640 1034.5464 0.0000 0.0000 0.0000 -73387.4941 0.0000 -73387.4941 -73387.4941 0.0000 -4601.6467 -4529.7547 329585.6008 -4601.6467 -4529.7547 LINE MINIMIZER BRACKET: DX 4.14097e-06 3.72687e-05 DU -0.000884589 0.0279239 DUDX -88.0734 168.544 2478.65 PRESSURE: 539 -4686.59 -177.227 -114.657 -177.227 -4721.67 67.9689 -114.657 67.9689 -4396.78 GPRESSURE: 539 -4617.45 -178.009 -96.4962 -164.588 -4649.72 72.1982 -105.446 71.2893 -4322.11 ENERGY: 539 2418.2063 3581.5748 5762.3621 12.9573 -86197.1262 1034.5300 0.0000 0.0000 0.0000 -73387.4957 0.0000 -73387.4957 -73387.4957 0.0000 -4601.6806 -4529.7571 329585.6008 -4601.6806 -4529.7571 LINE MINIMIZER BRACKET: DX 3.22783e-06 9.13138e-07 DU -0.00252692 0.00164233 DUDX -88.0734 111.994 168.544 PRESSURE: 540 -4686.6 -177.23 -114.663 -177.23 -4721.69 67.9706 -114.663 67.9706 -4396.79 GPRESSURE: 540 -4617.44 -178.01 -96.5033 -164.588 -4649.72 72.197 -105.454 71.2901 -4322.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2418.2000 3581.5726 5762.3625 12.9572 -86197.1105 1034.5242 0.0000 0.0000 0.0000 -73387.4940 0.0000 -73387.4940 -73387.4940 0.0000 -4601.6900 -4529.7552 329585.6008 -4601.6900 -4529.7552 LINE MINIMIZER BRACKET: DX 3.22783e-07 9.13138e-07 DU -0.00171405 0.00164233 DUDX 91.9815 111.994 168.544 PRESSURE: 541 -4686.59 -177.227 -114.657 -177.227 -4721.67 67.9689 -114.657 67.9689 -4396.78 GPRESSURE: 541 -4617.45 -178.009 -96.4962 -164.588 -4649.72 72.1982 -105.446 71.2893 -4322.11 ENERGY: 541 2418.2063 3581.5748 5762.3621 12.9573 -86197.1262 1034.5300 0.0000 0.0000 0.0000 -73387.4957 0.0000 -73387.4957 -73387.4957 0.0000 -4601.6806 -4529.7571 329585.6008 -4601.6806 -4529.7571 LINE MINIMIZER REDUCING GRADIENT FROM 67819.7 TO 67.8197 PRESSURE: 542 -4658.93 -174.538 -110.768 -174.538 -4687.85 69.4189 -110.768 69.4189 -4375.34 GPRESSURE: 542 -4617.44 -177.898 -93.601 -167.074 -4646.58 73.8743 -104.176 73.1002 -4323.36 ENERGY: 542 2407.3007 3582.5710 5761.6991 12.8761 -86213.6033 1039.7623 0.0000 0.0000 0.0000 -73409.3942 0.0000 -73409.3942 -73409.3942 0.0000 -4574.0421 -4529.1282 329585.6008 -4574.0421 -4529.1282 PRESSURE: 543 -4636.23 -171.813 -106.992 -171.813 -4659.25 71.0847 -106.992 71.0847 -4358.8 GPRESSURE: 543 -4617.51 -177.799 -90.828 -169.567 -4643.86 75.9001 -103.033 75.1998 -4324.98 ENERGY: 543 2401.7369 3585.2871 5761.1349 12.8624 -86230.2721 1045.7424 0.0000 0.0000 0.0000 -73423.5084 0.0000 -73423.5084 -73423.5084 0.0000 -4551.4253 -4528.7806 329585.6008 -4551.4253 -4528.7806 PRESSURE: 544 -4606.37 -166.135 -99.9977 -166.135 -4618.03 74.8669 -99.9977 74.8669 -4340.44 GPRESSURE: 544 -4618.52 -177.515 -85.8747 -174.482 -4639.89 80.8274 -101.398 80.0689 -4329.4 ENERGY: 544 2406.5996 3595.8875 5760.3019 13.0370 -86264.5372 1060.0060 0.0000 0.0000 0.0000 -73428.7053 0.0000 -73428.7053 -73428.7053 0.0000 -4521.6150 -4529.2709 329585.6008 -4521.6150 -4529.2709 PRESSURE: 545 -4607.21 -153.818 -86.7254 -153.818 -4597.7 84.2521 -86.7254 84.2521 -4360.6 GPRESSURE: 545 -4622.4 -176.559 -76.8448 -183.938 -4635.95 94.1054 -99.2295 92.5219 -4341.04 ENERGY: 545 2480.3283 3637.8204 5759.8045 14.1918 -86335.5662 1098.2439 0.0000 0.0000 0.0000 -73345.1774 0.0000 -73345.1774 -73345.1774 0.0000 -4521.8370 -4533.1300 329585.6008 -4521.8370 -4533.1300 LINE MINIMIZER BRACKET: DX 0.000762614 0.00152523 DU -5.19688 83.5279 DUDX -27134.9 13649.8 96078.4 PRESSURE: 546 -4614.03 -168.059 -102.254 -168.059 -4629.44 73.5305 -102.254 73.5305 -4344.36 GPRESSURE: 546 -4618.06 -177.62 -87.4433 -172.846 -4641.02 79.0476 -101.855 78.3308 -4327.72 ENERGY: 546 2402.6099 3591.5856 5760.5361 12.9489 -86252.9727 1054.9022 0.0000 0.0000 0.0000 -73430.3900 0.0000 -73430.3900 -73430.3900 0.0000 -4529.2764 -4528.9332 329585.6008 -4529.2764 -4528.9332 LINE MINIMIZER BRACKET: DX 0.000508281 0.000254334 DU -6.88163 1.68475 DUDX -27134.9 28.7414 13649.8 LINE MINIMIZER REDUCING GRADIENT FROM 68795.3 TO 68.7953 PRESSURE: 547 -4602.38 -159.097 -95.2123 -159.097 -4622.87 85.5981 -95.2123 85.5981 -4346.33 GPRESSURE: 547 -4605.87 -165.341 -92.7188 -163.881 -4632.31 91.0271 -104.982 90.0973 -4330.23 ENERGY: 547 2398.2947 3602.6776 5759.0486 12.3343 -86303.5607 1066.3571 0.0000 0.0000 0.0000 -73464.8485 0.0000 -73464.8485 -73464.8485 0.0000 -4523.8625 -4522.8043 329585.6008 -4523.8625 -4522.8043 PRESSURE: 548 -4611.47 -149.166 -88.3249 -149.166 -4637.97 97.983 -88.3249 97.983 -4368.04 GPRESSURE: 548 -4594.4 -152.463 -98.4348 -154.322 -4625.72 104.153 -108.584 102.813 -4334.24 ENERGY: 548 2416.9432 3621.5079 5758.0034 12.1554 -86355.0383 1080.9604 0.0000 0.0000 0.0000 -73465.4680 0.0000 -73465.4680 -73465.4680 0.0000 -4539.1592 -4518.1215 329585.6008 -4539.1592 -4518.1215 PRESSURE: 549 -4691.66 -126.258 -74.7479 -126.258 -4732.49 123.542 -74.7479 123.542 -4469.15 GPRESSURE: 549 -4573.22 -124.835 -110.973 -133.38 -4617.85 133.684 -117.032 131.046 -4345.32 ENERGY: 549 2523.7648 3682.5375 5757.1975 13.0453 -86460.4714 1120.2682 0.0000 0.0000 0.0000 -73363.6580 0.0000 -73363.6580 -73363.6580 0.0000 -4631.1029 -4512.1294 329585.6008 -4631.1029 -4512.1294 LINE MINIMIZER BRACKET: DX 0.000744375 0.00148875 DU -0.619537 101.81 DUDX -23554.9 22034.8 114795 PRESSURE: 550 -4604.54 -154.016 -91.6245 -154.016 -4628 92.0103 -91.6245 92.0103 -4355.04 GPRESSURE: 550 -4599.87 -158.682 -95.627 -158.95 -4628.64 97.7247 -106.786 96.6013 -4332.04 TIMING: 550 CPU: 236.505, 0.381798/step Wall: 236.505, 0.381798/step, 0.365889 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 2405.0845 3611.4670 5758.4523 12.1882 -86330.1069 1073.5223 0.0000 0.0000 0.0000 -73469.3928 0.0000 -73469.3928 -73469.3928 0.0000 -4529.1905 -4520.1873 329585.6008 -4529.1905 -4520.1873 LINE MINIMIZER BRACKET: DX 0.000385734 0.000358641 DU -4.5443 3.92476 DUDX -23554.9 17.1964 22034.8 LINE MINIMIZER REDUCING GRADIENT FROM 64191.7 TO 64.1917 PRESSURE: 551 -4610.53 -152.708 -74.8559 -152.708 -4630.1 77.4714 -74.8559 77.4714 -4351.01 GPRESSURE: 551 -4602.12 -150.659 -84.1827 -154.694 -4623.61 84.3946 -91.0134 85.1871 -4329.68 ENERGY: 551 2403.4445 3621.1312 5757.0068 11.8818 -86376.9545 1083.3854 0.0000 0.0000 0.0000 -73500.1047 0.0000 -73500.1047 -73500.1047 0.0000 -4530.5491 -4518.4697 329585.6008 -4530.5491 -4518.4697 PRESSURE: 552 -4636.42 -151.708 -57.6661 -151.708 -4652.9 63.2054 -57.6661 63.2054 -4366.75 GPRESSURE: 552 -4605.45 -143.228 -72.0578 -151.031 -4620.88 71.9851 -74.5671 74.5136 -4329.63 ENERGY: 552 2426.9025 3638.2753 5756.0109 12.1940 -86424.7173 1096.1516 0.0000 0.0000 0.0000 -73495.1830 0.0000 -73495.1830 -73495.1830 0.0000 -4552.0246 -4518.6542 329585.6008 -4552.0246 -4518.6542 LINE MINIMIZER BRACKET: DX 0.000757706 0.000757706 DU -30.712 4.92171 DUDX -64191.7 -17133.6 30103.2 PRESSURE: 553 -4617.62 -152.351 -68.709 -152.351 -4636.03 72.3152 -68.709 72.3152 -4354.49 GPRESSURE: 553 -4603.2 -147.937 -79.9044 -153.333 -4622.41 79.8349 -85.1656 81.2716 -4329.45 ENERGY: 553 2409.0483 3626.4833 5756.5935 11.9229 -86394.1914 1087.6717 0.0000 0.0000 0.0000 -73502.4717 0.0000 -73502.4717 -73502.4717 0.0000 -4536.0468 -4518.3519 329585.6008 -4536.0468 -4518.3519 LINE MINIMIZER BRACKET: DX 0.000274708 0.000482998 DU -2.36696 7.28867 DUDX -17133.6 -35.776 30103.2 LINE MINIMIZER REDUCING GRADIENT FROM 64639.7 TO 64.6397 PRESSURE: 554 -4604.7 -153.273 -75.9436 -153.273 -4619.75 73.3211 -75.9436 73.3211 -4345.76 GPRESSURE: 554 -4604.39 -149.339 -83.52 -154.714 -4618.28 80.3518 -87.8643 82.7196 -4333.52 ENERGY: 554 2401.9725 3625.5130 5755.7292 11.9357 -86408.9479 1091.2359 0.0000 0.0000 0.0000 -73522.5617 0.0000 -73522.5617 -73522.5617 0.0000 -4523.4031 -4518.7329 329585.6008 -4523.4031 -4518.7329 PRESSURE: 555 -4596.54 -154.105 -83.3876 -154.105 -4608.78 74.4447 -83.3876 74.4447 -4341.59 GPRESSURE: 555 -4605.67 -150.678 -87.2786 -156.033 -4614.73 81.0259 -90.6964 84.3254 -4337.89 ENERGY: 555 2400.1090 3626.3104 5754.9649 12.0346 -86423.8985 1095.5154 0.0000 0.0000 0.0000 -73534.9642 0.0000 -73534.9642 -73534.9642 0.0000 -4515.6346 -4519.4313 329585.6008 -4515.6346 -4519.4313 PRESSURE: 556 -4594.66 -155.876 -98.6082 -155.876 -4602.72 76.9952 -98.6082 76.9952 -4346.87 GPRESSURE: 556 -4608.71 -153.577 -94.948 -158.898 -4609.26 82.8151 -96.4927 87.9807 -4347.44 ENERGY: 556 2412.0293 3633.2156 5753.7379 12.4908 -86454.4543 1106.2834 0.0000 0.0000 0.0000 -73536.6973 0.0000 -73536.6973 -73536.6973 0.0000 -4514.7477 -4521.8035 329585.6008 -4514.7477 -4521.8035 PRESSURE: 557 -4648.23 -159.85 -130.714 -159.85 -4652.84 83.2468 -130.714 83.2468 -4411.86 GPRESSURE: 557 -4615.94 -160.355 -111.112 -165.563 -4603.28 88.0751 -108.847 96.9372 -4369.96 ENERGY: 557 2498.8010 3668.3184 5752.4963 14.4393 -86518.0578 1137.1753 0.0000 0.0000 0.0000 -73446.8275 0.0000 -73446.8275 -73446.8275 0.0000 -4570.9772 -4529.7241 329585.6008 -4570.9772 -4529.7241 LINE MINIMIZER BRACKET: DX 0.000741197 0.00148239 DU -1.73311 89.8698 DUDX -23199.3 18473.9 103061 PRESSURE: 558 -4593.11 -155.026 -91.7827 -155.026 -4602.92 75.7884 -91.7827 75.7884 -4342.24 GPRESSURE: 558 -4607.28 -152.205 -91.5088 -157.544 -4611.55 81.9223 -93.8805 86.2659 -4343.02 ENERGY: 558 2404.1616 3629.2764 5754.2328 12.2458 -86440.8034 1101.1350 0.0000 0.0000 0.0000 -73539.7519 0.0000 -73539.7519 -73539.7519 0.0000 -4512.7570 -4520.6185 329585.6008 -4512.7570 -4520.6185 LINE MINIMIZER BRACKET: DX 0.000412236 0.000328962 DU -4.78771 3.0546 DUDX -23199.3 -59.0156 18473.9 LINE MINIMIZER REDUCING GRADIENT FROM 66551.8 TO 66.5518 PRESSURE: 559 -4582.49 -143.59 -90.1542 -143.59 -4604.01 70.6306 -90.1542 70.6306 -4320.06 GPRESSURE: 559 -4600.99 -143.401 -83.1743 -145.29 -4620.89 74.6196 -85.6372 78.2324 -4339.78 ENERGY: 559 2395.7295 3622.3937 5752.6627 12.1853 -86466.3047 1110.3995 0.0000 0.0000 0.0000 -73572.9340 0.0000 -73572.9340 -73572.9340 0.0000 -4502.1884 -4520.5532 329585.6008 -4502.1884 -4520.5532 PRESSURE: 560 -4591.76 -131.155 -89.3229 -131.155 -4625.32 66.4754 -89.3229 66.4754 -4316.84 GPRESSURE: 560 -4595.46 -133.85 -75.5858 -132.278 -4630.89 68.6024 -78.0898 71.4156 -4337.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2407.6528 3621.7224 5751.5378 12.4800 -86492.6778 1122.8490 0.0000 0.0000 0.0000 -73576.4359 0.0000 -73576.4359 -73576.4359 0.0000 -4511.3086 -4521.2013 329585.6008 -4511.3086 -4521.2013 PRESSURE: 561 -4670.61 -103.226 -90.6042 -103.226 -4726.73 61.3683 -90.6042 61.3683 -4366.73 GPRESSURE: 561 -4587.12 -112.185 -63.1668 -103.743 -4650.35 60.6003 -65.6552 61.5288 -4333.74 ENERGY: 561 2493.0743 3638.9608 5750.6148 14.1341 -86548.2349 1158.2017 0.0000 0.0000 0.0000 -73493.2493 0.0000 -73493.2493 -73493.2493 0.0000 -4588.0223 -4523.7357 329585.6008 -4588.0223 -4523.7357 LINE MINIMIZER BRACKET: DX 0.00071937 0.00143874 DU -3.50184 83.1866 DUDX -25552 15765.5 100070 PRESSURE: 562 -4585.92 -135.956 -89.4774 -135.956 -4614.89 67.9257 -89.4774 67.9257 -4315.79 GPRESSURE: 562 -4597.53 -137.521 -78.3319 -137.274 -4627.09 70.7292 -80.8216 73.8621 -4338.09 ENERGY: 562 2400.6892 3621.2468 5751.9151 12.3255 -86482.5169 1117.7046 0.0000 0.0000 0.0000 -73578.6358 0.0000 -73578.6358 -73578.6358 0.0000 -4505.5319 -4520.9033 329585.6008 -4505.5319 -4520.9033 LINE MINIMIZER BRACKET: DX 0.000444543 0.000274827 DU -5.70171 2.19987 DUDX -25552 -68.3361 15765.5 PRESSURE: 563 -4586.38 -135.477 -89.4328 -135.477 -4615.78 67.7881 -89.4328 67.7881 -4315.74 GPRESSURE: 563 -4597.32 -137.151 -78.0283 -136.773 -4627.45 70.5217 -80.5193 73.6231 -4337.97 ENERGY: 563 2401.2514 3621.2536 5751.8744 12.3386 -86483.5139 1118.1972 0.0000 0.0000 0.0000 -73578.5987 0.0000 -73578.5987 -73578.5987 0.0000 -4505.9654 -4520.9141 329585.6008 -4505.9654 -4520.9141 LINE MINIMIZER BRACKET: DX 0.000444543 2.74827e-05 DU -5.70171 0.0370788 DUDX -25552 -68.3361 1511.94 PRESSURE: 564 -4585.96 -135.91 -89.4779 -135.91 -4614.98 67.9067 -89.4779 67.9067 -4315.78 GPRESSURE: 564 -4597.5 -137.486 -78.3067 -137.226 -4627.13 70.7028 -80.7962 73.833 -4338.07 ENERGY: 564 2400.7441 3621.2470 5751.9110 12.3268 -86482.6162 1117.7537 0.0000 0.0000 0.0000 -73578.6336 0.0000 -73578.6336 -73578.6336 0.0000 -4505.5736 -4520.9039 329585.6008 -4505.5736 -4520.9039 LINE MINIMIZER BRACKET: DX 0.000444543 2.74827e-06 DU -5.70171 0.00211416 DUDX -25552 -68.3361 89.6508 PRESSURE: 565 -4585.92 -135.951 -89.4772 -135.951 -4614.9 67.9242 -89.4772 67.9242 -4315.79 GPRESSURE: 565 -4597.53 -137.518 -78.3291 -137.269 -4627.1 70.727 -80.8188 73.8596 -4338.08 ENERGY: 565 2400.6947 3621.2468 5751.9146 12.3256 -86482.5271 1117.7095 0.0000 0.0000 0.0000 -73578.6358 0.0000 -73578.6358 -73578.6358 0.0000 -4505.5363 -4520.9036 329585.6008 -4505.5363 -4520.9036 LINE MINIMIZER BRACKET: DX 2.74827e-07 2.47344e-06 DU -3.85676e-05 0.00215273 DUDX -68.3361 -52.5342 89.6508 LINE MINIMIZER REDUCING GRADIENT FROM 60240.9 TO 60.2409 PRESSURE: 566 -4630.65 -138.541 -102.799 -138.541 -4641.55 76.4258 -102.799 76.4258 -4330.33 GPRESSURE: 566 -4610 -140.956 -88.627 -136.467 -4624.81 77.008 -89.5428 79.886 -4336.24 ENERGY: 566 2403.5876 3612.2155 5750.5755 12.2326 -86512.9726 1125.4927 0.0000 0.0000 0.0000 -73608.8688 0.0000 -73608.8688 -73608.8688 0.0000 -4534.1759 -4523.6817 329585.6008 -4534.1759 -4523.6817 PRESSURE: 567 -4693.86 -140.056 -117.14 -140.056 -4687.07 85.3187 -117.14 85.3187 -4362.6 GPRESSURE: 567 -4623.26 -143.834 -99.7221 -135.199 -4623.63 84.0229 -98.9473 86.5761 -4335.62 ENERGY: 567 2426.4778 3609.2951 5749.6400 12.7203 -86544.3121 1136.1727 0.0000 0.0000 0.0000 -73610.0061 0.0000 -73610.0061 -73610.0061 0.0000 -4581.1786 -4527.5042 329585.6008 -4581.1786 -4527.5042 PRESSURE: 568 -4874.01 -139.992 -148.764 -139.992 -4833.96 103.937 -148.764 103.937 -4480.19 GPRESSURE: 568 -4650.32 -147.884 -124.145 -131.286 -4623.05 99.8654 -119.668 101.499 -4337.76 ENERGY: 568 2533.3028 3621.7136 5748.9348 15.4732 -86609.4014 1166.9141 0.0000 0.0000 0.0000 -73523.0629 0.0000 -73523.0629 -73523.0629 0.0000 -4729.3858 -4537.0431 329585.6008 -4729.3858 -4537.0431 LINE MINIMIZER BRACKET: DX 0.000744138 0.00148828 DU -1.1373 86.9433 DUDX -21268.8 18145.4 98866.9 PRESSURE: 569 -4662.39 -139.565 -110.407 -139.565 -4663.82 81.2266 -110.407 81.2266 -4345.44 GPRESSURE: 569 -4617.02 -142.654 -94.517 -135.92 -4624.13 80.752 -94.5277 83.4692 -4335.68 ENERGY: 569 2413.4230 3609.8839 5750.0220 12.4227 -86529.7382 1130.8781 0.0000 0.0000 0.0000 -73613.1086 0.0000 -73613.1086 -73613.1086 0.0000 -4557.2169 -4525.6101 329585.6008 -4557.2169 -4525.6101 LINE MINIMIZER BRACKET: DX 0.000400973 0.000343165 DU -4.2398 3.1025 DUDX -21268.8 -94.2611 18145.4 PRESSURE: 570 -4665.36 -139.617 -111.09 -139.617 -4665.94 81.6273 -111.09 81.6273 -4347.01 GPRESSURE: 570 -4617.64 -142.77 -95.0492 -135.844 -4624.05 81.0681 -94.9847 83.7678 -4335.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2414.5355 3609.7667 5749.9800 12.4468 -86531.1852 1131.3788 0.0000 0.0000 0.0000 -73613.0775 0.0000 -73613.0775 -73613.0775 0.0000 -4559.4360 -4525.7893 329585.6008 -4559.4360 -4525.7893 LINE MINIMIZER BRACKET: DX 0.000400973 3.43165e-05 DU -4.2398 0.0311811 DUDX -21268.8 -94.2611 1724.8 PRESSURE: 571 -4662.68 -139.568 -110.481 -139.568 -4664.04 81.2689 -110.481 81.2689 -4345.6 GPRESSURE: 571 -4617.07 -142.663 -94.5767 -135.91 -4624.13 80.7861 -94.5797 83.5006 -4335.69 ENERGY: 571 2413.5323 3609.8716 5750.0177 12.4251 -86529.8846 1130.9279 0.0000 0.0000 0.0000 -73613.1100 0.0000 -73613.1100 -73613.1100 0.0000 -4557.4392 -4525.6303 329585.6008 -4557.4392 -4525.6303 LINE MINIMIZER BRACKET: DX 3.43165e-06 3.08848e-05 DU -0.00139635 0.0325775 DUDX -94.2611 87.7235 1724.8 PRESSURE: 572 -4662.65 -139.57 -110.472 -139.57 -4664.01 81.2669 -110.472 81.2669 -4345.59 GPRESSURE: 572 -4617.07 -142.665 -94.5696 -135.914 -4624.13 80.7849 -94.5734 83.5001 -4335.69 ENERGY: 572 2413.5213 3609.8728 5750.0181 12.4248 -86529.8695 1130.9229 0.0000 0.0000 0.0000 -73613.1095 0.0000 -73613.1095 -73613.1095 0.0000 -4557.4165 -4525.6277 329585.6008 -4557.4165 -4525.6277 LINE MINIMIZER BRACKET: DX 3.43165e-07 3.08848e-05 DU -0.000509417 0.0325775 DUDX 69.5068 87.7235 1724.8 PRESSURE: 573 -4662.68 -139.568 -110.481 -139.568 -4664.04 81.2689 -110.481 81.2689 -4345.6 GPRESSURE: 573 -4617.07 -142.663 -94.5767 -135.91 -4624.13 80.7861 -94.5797 83.5006 -4335.69 ENERGY: 573 2413.5323 3609.8716 5750.0177 12.4251 -86529.8846 1130.9279 0.0000 0.0000 0.0000 -73613.1100 0.0000 -73613.1100 -73613.1100 0.0000 -4557.4392 -4525.6303 329585.6008 -4557.4392 -4525.6303 LINE MINIMIZER REDUCING GRADIENT FROM 61760.1 TO 61.7601 PRESSURE: 574 -4678.5 -134.495 -103.567 -134.495 -4693.24 76.6626 -103.567 76.6626 -4376.18 GPRESSURE: 574 -4610.33 -136.243 -87.7878 -126.117 -4629.26 75.9764 -84.4263 78.2423 -4340.39 ENERGY: 574 2418.3005 3601.6956 5748.6551 12.2083 -86562.3193 1138.9686 0.0000 0.0000 0.0000 -73642.4910 0.0000 -73642.4910 -73642.4910 0.0000 -4582.6403 -4526.6595 329585.6008 -4582.6403 -4526.6595 PRESSURE: 575 -4712.4 -129.445 -96.3658 -129.445 -4741.86 71.9854 -96.3658 71.9854 -4424.88 GPRESSURE: 575 -4603.36 -130.246 -80.575 -116.805 -4635.95 71.4227 -73.7592 73.2691 -4346.79 ENERGY: 575 2443.9891 3600.0667 5747.6788 12.4628 -86595.5315 1149.9655 0.0000 0.0000 0.0000 -73641.3686 0.0000 -73641.3686 -73641.3686 0.0000 -4626.3800 -4528.7026 329585.6008 -4626.3800 -4528.7026 LINE MINIMIZER BRACKET: DX 0.000720442 0.000720442 DU -29.381 1.12239 DUDX -61760.1 -19733.5 22601.1 PRESSURE: 576 -4691.94 -132.17 -100.212 -132.17 -4713.28 74.5069 -100.212 74.5069 -4396.42 GPRESSURE: 576 -4607.11 -133.43 -84.4478 -121.762 -4632.09 73.842 -79.486 75.9118 -4343.07 ENERGY: 576 2427.5983 3600.1276 5748.1543 12.2679 -86577.5562 1143.6874 0.0000 0.0000 0.0000 -73645.7208 0.0000 -73645.7208 -73645.7208 0.0000 -4600.5469 -4527.4257 329585.6008 -4600.5469 -4527.4257 LINE MINIMIZER BRACKET: DX 0.000333863 0.000386579 DU -3.22976 4.35215 DUDX -19733.5 -161.84 22601.1 PRESSURE: 577 -4693.73 -131.911 -99.8419 -131.911 -4715.9 74.2526 -99.8419 74.2526 -4399.04 GPRESSURE: 577 -4606.72 -133.122 -84.0759 -121.274 -4632.47 73.5937 -78.9306 75.6402 -4343.43 ENERGY: 577 2428.9655 3600.0368 5748.1017 12.2813 -86579.3433 1144.2755 0.0000 0.0000 0.0000 -73645.6826 0.0000 -73645.6826 -73645.6826 0.0000 -4602.8909 -4527.5410 329585.6008 -4602.8909 -4527.5410 LINE MINIMIZER BRACKET: DX 0.000333863 3.86579e-05 DU -3.22976 0.0381932 DUDX -19733.5 -161.84 2109.23 PRESSURE: 578 -4692.13 -132.136 -100.177 -132.136 -4713.55 74.4818 -100.177 74.4818 -4396.68 GPRESSURE: 578 -4607.08 -133.39 -84.4121 -121.705 -4632.14 73.8174 -79.4319 75.8847 -4343.11 ENERGY: 578 2427.7323 3600.1177 5748.1490 12.2692 -86577.7421 1143.7458 0.0000 0.0000 0.0000 -73645.7281 0.0000 -73645.7281 -73645.7281 0.0000 -4600.7874 -4527.4456 329585.6008 -4600.7874 -4527.4456 LINE MINIMIZER BRACKET: DX 3.86579e-06 3.47921e-05 DU -0.00737286 0.0455661 DUDX -161.84 65.1359 2109.23 PRESSURE: 579 -4692.1 -132.138 -100.181 -132.138 -4713.52 74.4849 -100.181 74.4849 -4396.66 GPRESSURE: 579 -4607.08 -133.393 -84.4168 -121.709 -4632.14 73.8205 -79.4384 75.8879 -4343.11 ENERGY: 579 2427.7189 3600.1187 5748.1495 12.2690 -86577.7216 1143.7399 0.0000 0.0000 0.0000 -73645.7256 0.0000 -73645.7256 -73645.7256 0.0000 -4600.7611 -4527.4414 329585.6008 -4600.7611 -4527.4414 LINE MINIMIZER BRACKET: DX 3.86579e-07 3.47921e-05 DU -0.00257418 0.0455661 DUDX 42.419 65.1359 2109.23 PRESSURE: 580 -4692.13 -132.136 -100.177 -132.136 -4713.55 74.4818 -100.177 74.4818 -4396.68 GPRESSURE: 580 -4607.08 -133.39 -84.4121 -121.705 -4632.14 73.8174 -79.4319 75.8847 -4343.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2427.7323 3600.1177 5748.1490 12.2692 -86577.7421 1143.7458 0.0000 0.0000 0.0000 -73645.7281 0.0000 -73645.7281 -73645.7281 0.0000 -4600.7874 -4527.4456 329585.6008 -4600.7874 -4527.4456 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 61869.9 TO 61.8699 PRESSURE: 581 -4539.63 -152.031 -107.886 -152.031 -4537.92 111.778 -107.886 111.778 -4229.62 GPRESSURE: 581 -4629.18 -155.981 -104.535 -142.123 -4623.47 106.865 -105.694 101.387 -4308.81 ENERGY: 581 2502.0477 3605.0666 5747.6217 12.0116 -86546.0384 1131.8455 0.0000 0.0000 0.0000 -73547.4454 0.0000 -73547.4454 -73547.4454 0.0000 -4435.7230 -4520.4881 329585.6008 -4435.7230 -4520.4881 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 98.2827 DUDX -61869.9 -61869.9 157901 PRESSURE: 582 -4644.01 -137.745 -102.697 -137.745 -4656.99 84.1127 -102.697 84.1127 -4341.58 GPRESSURE: 582 -4610.05 -139.602 -90.3016 -127.248 -4624.15 82.1486 -87.0513 82.1476 -4327.52 ENERGY: 582 2411.5238 3594.4066 5747.7615 11.6713 -86568.8103 1139.8882 0.0000 0.0000 0.0000 -73663.5589 0.0000 -73663.5589 -73663.5589 0.0000 -4547.5284 -4520.5728 329585.6008 -4547.5284 -4520.5728 LINE MINIMIZER BRACKET: DX 0.000576689 0.00147131 DU -17.8308 116.113 DUDX -61869.9 15.2092 157901 LINE MINIMIZER REDUCING GRADIENT FROM 39410.6 TO 39.4106 PRESSURE: 583 -4620.3 -136.091 -100.101 -136.091 -4635.65 79.7904 -100.101 79.7904 -4325.06 GPRESSURE: 583 -4609 -137.3 -89.6822 -125.405 -4623.72 77.5053 -86.7302 77.0494 -4325.62 ENERGY: 583 2405.6925 3593.0462 5747.4393 11.5082 -86569.2002 1137.3615 0.0000 0.0000 0.0000 -73674.1526 0.0000 -73674.1526 -73674.1526 0.0000 -4527.0035 -4519.4483 329585.6008 -4527.0035 -4519.4483 PRESSURE: 584 -4597.08 -134.376 -97.5513 -134.376 -4614.89 75.4897 -97.5513 75.4897 -4308.98 GPRESSURE: 584 -4608.04 -134.957 -89.1066 -123.531 -4623.48 72.9153 -86.454 71.9889 -4323.8 ENERGY: 584 2401.3483 3592.4029 5747.1737 11.4687 -86569.5676 1134.9429 0.0000 0.0000 0.0000 -73682.2311 0.0000 -73682.2311 -73682.2311 0.0000 -4506.9834 -4518.4389 329585.6008 -4506.9834 -4518.4389 PRESSURE: 585 -4552.19 -130.68 -92.5158 -130.68 -4575.21 66.893 -92.5158 66.893 -4278.28 GPRESSURE: 585 -4606.45 -130.071 -88.017 -119.612 -4623.66 63.8278 -85.9346 61.9206 -4320.49 ENERGY: 585 2397.0910 3593.2727 5746.8184 11.7614 -86570.3221 1130.4244 0.0000 0.0000 0.0000 -73690.9542 0.0000 -73690.9542 -73690.9542 0.0000 -4468.5615 -4516.8673 329585.6008 -4468.5615 -4516.8673 PRESSURE: 586 -4468.28 -122.34 -82.6991 -122.34 -4503.22 49.7881 -82.6991 49.7881 -4222.77 GPRESSURE: 586 -4604.35 -119.634 -86.0836 -111.203 -4626.72 46.0958 -85.0529 42.0365 -4315.33 ENERGY: 586 2406.0930 3603.6740 5746.8521 13.8300 -86571.8232 1122.6394 0.0000 0.0000 0.0000 -73678.7347 0.0000 -73678.7347 -73678.7347 0.0000 -4398.0913 -4515.4675 329585.6008 -4398.0913 -4515.4675 LINE MINIMIZER BRACKET: DX 0.000600163 0.00120033 DU -8.7231 12.2195 DUDX -22788.7 -6246.05 26618.7 PRESSURE: 587 -4535.62 -129.175 -90.6221 -129.175 -4560.82 63.6077 -90.6221 63.6077 -4267.19 GPRESSURE: 587 -4605.93 -128.138 -87.6214 -118.053 -4624.01 60.3847 -85.7486 58.0897 -4319.43 ENERGY: 587 2397.0127 3594.3596 5746.7469 12.0027 -86570.6379 1128.8164 0.0000 0.0000 0.0000 -73691.6996 0.0000 -73691.6996 -73691.6996 0.0000 -4454.5437 -4516.4558 329585.6008 -4454.5437 -4516.4558 LINE MINIMIZER BRACKET: DX 0.000228211 0.000972114 DU -0.74541 12.9649 DUDX -6246.05 24.5892 26618.7 LINE MINIMIZER REDUCING GRADIENT FROM 54134.5 TO 54.1345 PRESSURE: 588 -4543.16 -133.272 -88.1675 -133.272 -4561.64 64.0504 -88.1675 64.0504 -4280.81 GPRESSURE: 588 -4609.92 -130.231 -90.3099 -120.953 -4622.34 63.6235 -87.5957 60.9214 -4325.45 ENERGY: 588 2396.9802 3597.9583 5746.3285 12.2520 -86587.5374 1123.0812 0.0000 0.0000 0.0000 -73710.9371 0.0000 -73710.9371 -73710.9371 0.0000 -4461.8708 -4519.2366 329585.6008 -4461.8708 -4519.2366 PRESSURE: 589 -4552.45 -137.116 -85.6412 -137.116 -4564.31 64.5835 -85.6412 64.5835 -4296.37 GPRESSURE: 589 -4613.88 -132.098 -93.0164 -123.639 -4620.75 67.0172 -89.4498 63.8726 -4331.68 ENERGY: 589 2401.0636 3603.5321 5746.0181 12.5752 -86604.4316 1117.8504 0.0000 0.0000 0.0000 -73723.3922 0.0000 -73723.3922 -73723.3922 0.0000 -4471.0429 -4522.1046 329585.6008 -4471.0429 -4522.1046 PRESSURE: 590 -4576.5 -144.433 -80.087 -144.433 -4575.5 66.1104 -80.087 66.1104 -4332.97 GPRESSURE: 590 -4622 -135.547 -98.1741 -128.739 -4618.15 74.4553 -92.8892 70.3277 -4344.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2421.6066 3620.6156 5745.7208 13.4383 -86638.2385 1108.8759 0.0000 0.0000 0.0000 -73727.9813 0.0000 -73727.9813 -73727.9813 0.0000 -4494.9879 -4528.1898 329585.6008 -4494.9879 -4528.1898 PRESSURE: 591 -4646.16 -157.372 -67.6978 -157.372 -4621.24 71.0348 -67.6978 71.0348 -4428.8 GPRESSURE: 591 -4638.65 -141.152 -108.217 -137.71 -4615.58 91.9969 -99.3656 85.3896 -4371.59 ENERGY: 591 2512.4495 3678.5793 5746.4011 16.0043 -86705.9505 1096.7942 0.0000 0.0000 0.0000 -73655.7220 0.0000 -73655.7220 -73655.7220 0.0000 -4565.4008 -4541.9393 329585.6008 -4565.4008 -4541.9393 LINE MINIMIZER BRACKET: DX 0.000836407 0.00167281 DU -4.58914 72.2594 DUDX -21737.9 10684.3 75768.8 PRESSURE: 592 -4567.79 -142.087 -81.9856 -142.087 -4571.05 65.5419 -81.9856 65.5419 -4320.08 GPRESSURE: 592 -4619.33 -134.463 -96.4977 -127.109 -4619.04 71.9054 -91.7826 68.1172 -4340.18 ENERGY: 592 2412.9922 3614.0958 5745.7713 13.1216 -86627.1151 1111.6230 0.0000 0.0000 0.0000 -73729.5112 0.0000 -73729.5112 -73729.5112 0.0000 -4486.3058 -4526.1817 329585.6008 -4486.3058 -4526.1817 LINE MINIMIZER BRACKET: DX 0.000560097 0.00027631 DU -6.11899 1.52985 DUDX -21737.9 -32.228 10684.3 LINE MINIMIZER REDUCING GRADIENT FROM 70804.1 TO 70.8041 PRESSURE: 593 -4610.66 -140.179 -66.3072 -140.179 -4625.96 57.1019 -66.3072 57.1019 -4353.79 GPRESSURE: 593 -4625.22 -134.731 -90.0345 -126.532 -4645.66 68.6905 -84.8462 61.2139 -4346.4 ENERGY: 593 2418.4300 3622.2540 5744.9042 12.2697 -86663.4241 1102.3404 0.0000 0.0000 0.0000 -73763.2258 0.0000 -73763.2258 -73763.2258 0.0000 -4530.1350 -4539.0916 329585.6008 -4530.1350 -4539.0916 PRESSURE: 594 -4663.81 -137.573 -50.6371 -137.573 -4691.98 49.0557 -50.6371 49.0557 -4399.08 GPRESSURE: 594 -4630.91 -134.508 -83.5502 -125.483 -4673.01 66.1019 -77.8986 54.8196 -4354.3 ENERGY: 594 2447.4362 3639.1027 5744.4936 11.9368 -86699.8509 1095.8239 0.0000 0.0000 0.0000 -73761.0577 0.0000 -73761.0577 -73761.0577 0.0000 -4584.9586 -4552.7397 329585.6008 -4584.9586 -4552.7397 LINE MINIMIZER BRACKET: DX 0.000730644 0.000730644 DU -33.7147 2.16814 DUDX -70804.1 -21634.5 27641.7 PRESSURE: 595 -4632.75 -139.171 -59.3937 -139.171 -4653.64 53.5029 -59.3937 53.5029 -4372.28 GPRESSURE: 595 -4627.72 -134.745 -87.1634 -126.18 -4657.61 67.4626 -81.7691 58.3268 -4349.67 ENERGY: 595 2428.2718 3628.5934 5744.6678 12.0590 -86679.4292 1099.1366 0.0000 0.0000 0.0000 -73766.7006 0.0000 -73766.7006 -73766.7006 0.0000 -4552.8871 -4545.0016 329585.6008 -4552.8871 -4545.0016 LINE MINIMIZER BRACKET: DX 0.000321258 0.000409386 DU -3.47473 5.64286 DUDX -21634.5 15.2194 27641.7 LINE MINIMIZER REDUCING GRADIENT FROM 66191.2 TO 66.1912 PRESSURE: 596 -4619.83 -136.369 -69.4061 -136.369 -4649.7 55.8267 -69.4061 55.8267 -4366.47 GPRESSURE: 596 -4629.1 -136.842 -93.038 -126.354 -4667.76 68.5906 -89.617 58.3432 -4356.92 ENERGY: 596 2417.7765 3624.3106 5744.1484 11.7903 -86679.9912 1095.2189 0.0000 0.0000 0.0000 -73786.7466 0.0000 -73786.7466 -73786.7466 0.0000 -4545.3332 -4551.2575 329585.6008 -4545.3332 -4551.2575 PRESSURE: 597 -4609.54 -133.665 -79.1424 -133.665 -4648.46 58.0171 -79.1424 58.0171 -4363.74 GPRESSURE: 597 -4630.55 -139.074 -98.645 -126.649 -4678.08 69.7059 -97.2083 58.3165 -4364.6 ENERGY: 597 2412.5599 3622.0793 5743.8076 11.9103 -86680.6013 1091.9700 0.0000 0.0000 0.0000 -73798.2743 0.0000 -73798.2743 -73798.2743 0.0000 -4540.5821 -4557.7443 329585.6008 -4540.5821 -4557.7443 PRESSURE: 598 -4596.4 -128.467 -97.9361 -128.467 -4653.93 62.1384 -97.9361 62.1384 -4367.72 GPRESSURE: 598 -4633.24 -143.847 -109.186 -127.533 -4699.09 72.0428 -111.757 58.2719 -4381.48 ENERGY: 598 2417.9176 3623.7789 5743.6440 13.2909 -86681.8384 1087.4646 0.0000 0.0000 0.0000 -73795.7424 0.0000 -73795.7424 -73795.7424 0.0000 -4539.3504 -4571.2724 329585.6008 -4539.3504 -4571.2724 LINE MINIMIZER BRACKET: DX 0.000367194 0.000734387 DU -11.5277 2.5319 DUDX -42887.9 -19650.4 26636.8 PRESSURE: 599 -4602.68 -131.439 -87.2495 -131.439 -4649.49 59.8119 -87.2495 59.8119 -4363.99 GPRESSURE: 599 -4631.68 -141.076 -103.242 -126.994 -4686.95 70.6847 -103.504 58.2921 -4371.63 ENERGY: 599 2412.2688 3621.7974 5743.6552 12.3136 -86681.1357 1089.7297 0.0000 0.0000 0.0000 -73801.3710 0.0000 -73801.3710 -73801.3710 0.0000 -4538.7226 -4563.4197 329585.6008 -4538.7226 -4563.4197 LINE MINIMIZER BRACKET: DX 0.000312386 0.000422001 DU -3.09669 5.62858 DUDX -19650.4 68.0825 26636.8 PRESSURE: 600 -4603.31 -131.65 -86.4533 -131.65 -4649.28 59.6372 -86.4533 59.6372 -4363.85 GPRESSURE: 600 -4631.59 -140.862 -102.798 -126.946 -4686.04 70.5879 -102.889 58.2976 -4370.89 TIMING: 600 CPU: 255.665, 0.383214/step Wall: 255.665, 0.383214/step, 0.361924 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 2412.1266 3621.7586 5743.6649 12.2609 -86681.0786 1089.9322 0.0000 0.0000 0.0000 -73801.3354 0.0000 -73801.3354 -73801.3354 0.0000 -4538.8146 -4562.8429 329585.6008 -4538.8146 -4562.8429 LINE MINIMIZER BRACKET: DX 3.12386e-05 0.000422001 DU -0.0355824 5.62858 DUDX -1901.85 68.0825 26636.8 PRESSURE: 601 -4602.75 -131.462 -87.1651 -131.462 -4649.47 59.7934 -87.1651 59.7934 -4363.99 GPRESSURE: 601 -4631.68 -141.057 -103.193 -126.991 -4686.86 70.6736 -103.437 58.2919 -4371.56 ENERGY: 601 2412.2529 3621.7928 5743.6561 12.3082 -86681.1336 1089.7498 0.0000 0.0000 0.0000 -73801.3738 0.0000 -73801.3738 -73801.3738 0.0000 -4538.7351 -4563.3662 329585.6008 -4538.7351 -4563.3662 LINE MINIMIZER BRACKET: DX 2.81147e-05 3.12386e-06 DU -0.0384 0.00281761 DUDX -1901.85 -128.86 68.0825 PRESSURE: 602 -4602.74 -131.46 -87.1747 -131.46 -4649.47 59.7963 -87.1747 59.7963 -4363.99 GPRESSURE: 602 -4631.67 -141.059 -103.199 -126.992 -4686.87 70.6759 -103.445 58.2928 -4371.57 ENERGY: 602 2412.2544 3621.7933 5743.6560 12.3087 -86681.1333 1089.7478 0.0000 0.0000 0.0000 -73801.3731 0.0000 -73801.3731 -73801.3731 0.0000 -4538.7332 -4563.3710 329585.6008 -4538.7332 -4563.3710 LINE MINIMIZER BRACKET: DX 2.81147e-05 3.12386e-07 DU -0.0384 0.000768662 DUDX -1901.85 -128.86 -109.169 PRESSURE: 603 -4602.75 -131.462 -87.1651 -131.462 -4649.47 59.7934 -87.1651 59.7934 -4363.99 GPRESSURE: 603 -4631.68 -141.057 -103.193 -126.991 -4686.86 70.6736 -103.437 58.2919 -4371.56 ENERGY: 603 2412.2529 3621.7928 5743.6561 12.3082 -86681.1336 1089.7498 0.0000 0.0000 0.0000 -73801.3738 0.0000 -73801.3738 -73801.3738 0.0000 -4538.7351 -4563.3662 329585.6008 -4538.7351 -4563.3662 LINE MINIMIZER REDUCING GRADIENT FROM 52492.2 TO 52.4922 PRESSURE: 604 -4606.48 -130.918 -91.5546 -130.918 -4652.05 56.8932 -91.5546 56.8932 -4346.14 GPRESSURE: 604 -4648.5 -142.454 -100.259 -126.932 -4701.37 66.4645 -102.153 56.0136 -4370.11 ENERGY: 604 2403.2570 3614.4511 5743.1550 12.5213 -86678.0991 1086.6630 0.0000 0.0000 0.0000 -73818.0516 0.0000 -73818.0516 -73818.0516 0.0000 -4534.8925 -4573.3290 329585.6008 -4534.8925 -4573.3290 PRESSURE: 605 -4612.12 -130.212 -95.8224 -130.212 -4656.66 53.9865 -95.8224 53.9865 -4330.49 GPRESSURE: 605 -4665.23 -143.753 -97.2925 -126.758 -4716.01 62.3466 -100.831 53.7992 -4368.96 ENERGY: 605 2398.5837 3608.7397 5742.7423 12.7992 -86675.0384 1084.0640 0.0000 0.0000 0.0000 -73828.1095 0.0000 -73828.1095 -73828.1095 0.0000 -4533.0928 -4583.4005 329585.6008 -4533.0928 -4583.4005 PRESSURE: 606 -4629.38 -128.634 -104.146 -128.634 -4671.8 48.1343 -104.146 48.1343 -4306.32 GPRESSURE: 606 -4698.64 -146.364 -91.4009 -126.369 -4745.46 54.3722 -98.2213 49.5335 -4368.11 ENERGY: 606 2402.1887 3602.1891 5742.1779 13.5486 -86669.0156 1080.3249 0.0000 0.0000 0.0000 -73828.5864 0.0000 -73828.5864 -73828.5864 0.0000 -4535.8314 -4604.0680 329585.6008 -4535.8314 -4604.0680 PRESSURE: 607 -4687.36 -124.531 -119.631 -124.531 -4726.35 36.7525 -119.631 36.7525 -4285.86 GPRESSURE: 607 -4764.88 -151.406 -79.4879 -125.119 -4805.87 39.8953 -92.7678 42.1184 -4371.52 ENERGY: 607 2461.1396 3608.4417 5742.0570 15.8178 -86657.2435 1078.6772 0.0000 0.0000 0.0000 -73751.1102 0.0000 -73751.1102 -73751.1102 0.0000 -4566.5233 -4647.4217 329585.6008 -4566.5233 -4647.4217 LINE MINIMIZER BRACKET: DX 0.000760132 0.00152026 DU -0.476876 77.4762 DUDX -17917.4 16545.9 85227.1 PRESSURE: 608 -4620.11 -129.417 -100.181 -129.417 -4663.52 50.9618 -100.181 50.9618 -4316.79 GPRESSURE: 608 -4682.59 -145.093 -94.2433 -126.557 -4731.23 58.1731 -99.4841 51.5645 -4368.29 ENERGY: 608 2398.2976 3604.5354 5742.4067 13.1554 -86671.9134 1081.8835 0.0000 0.0000 0.0000 -73831.6348 0.0000 -73831.6348 -73831.6348 0.0000 -4533.4722 -4594.0371 329585.6008 -4533.4722 -4594.0371 LINE MINIMIZER BRACKET: DX 0.00039395 0.000366182 DU -3.5253 3.04843 DUDX -17917.4 -44.0302 16545.9 LINE MINIMIZER REDUCING GRADIENT FROM 50881.4 TO 50.8814 PRESSURE: 609 -4672.37 -131.535 -100.677 -131.535 -4723.59 42.9055 -100.677 42.9055 -4366.17 GPRESSURE: 609 -4686.53 -145.576 -91.128 -125.078 -4739.44 50.5258 -97.3821 44.5875 -4379.28 ENERGY: 609 2406.4893 3593.7204 5741.0358 12.5163 -86689.0803 1078.0799 0.0000 0.0000 0.0000 -73857.2385 0.0000 -73857.2385 -73857.2385 0.0000 -4587.3755 -4601.7467 329585.6008 -4587.3755 -4601.7467 PRESSURE: 610 -4731.27 -133.386 -101.208 -133.386 -4790.48 35.3623 -101.208 35.3623 -4423.07 GPRESSURE: 610 -4690.26 -145.935 -88.0752 -123.401 -4747.93 43.5989 -95.3778 38.2382 -4391.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2427.3303 3588.5812 5740.0073 12.2061 -86706.2987 1075.8524 0.0000 0.0000 0.0000 -73862.3214 0.0000 -73862.3214 -73862.3214 0.0000 -4648.2735 -4609.8175 329585.6008 -4648.2735 -4609.8175 PRESSURE: 611 -4869.12 -136.231 -102.501 -136.231 -4944.91 21.5879 -102.501 21.5879 -4559.83 GPRESSURE: 611 -4697.28 -146.297 -82.2459 -119.435 -4765.93 31.6985 -91.7972 27.2536 -4418.65 ENERGY: 611 2507.0053 3595.3190 5739.0092 12.6439 -86741.1198 1076.1659 0.0000 0.0000 0.0000 -73810.9765 0.0000 -73810.9765 -73810.9765 0.0000 -4791.2867 -4627.2857 329585.6008 -4791.2867 -4627.2857 LINE MINIMIZER BRACKET: DX 0.000704471 0.00140894 DU -5.08289 51.3449 DUDX -21858.4 7212.96 65578.3 PRESSURE: 612 -4715.95 -132.96 -101.078 -132.96 -4773.14 37.1901 -101.078 37.1901 -4408.16 GPRESSURE: 612 -4689.37 -145.869 -88.8398 -123.848 -4745.79 45.2519 -95.8762 39.755 -4388.19 ENERGY: 612 2420.9348 3589.3338 5740.2318 12.2518 -86702.0058 1076.2611 0.0000 0.0000 0.0000 -73862.9924 0.0000 -73862.9924 -73862.9924 0.0000 -4632.4149 -4607.7839 329585.6008 -4632.4149 -4607.7839 LINE MINIMIZER BRACKET: DX 0.00052838 0.00017609 DU -5.75392 0.67103 DUDX -21858.4 -59.4679 7212.96 PRESSURE: 613 -4717.49 -133.001 -101.093 -133.001 -4774.87 37.0109 -101.093 37.0109 -4409.63 GPRESSURE: 613 -4689.48 -145.874 -88.766 -123.802 -4746.03 45.0898 -95.8282 39.6065 -4388.5 ENERGY: 613 2421.5388 3589.2426 5740.2084 12.2463 -86702.4486 1076.2157 0.0000 0.0000 0.0000 -73862.9967 0.0000 -73862.9967 -73862.9967 0.0000 -4633.9971 -4608.0024 329585.6008 -4633.9971 -4608.0024 LINE MINIMIZER BRACKET: DX 1.7609e-05 0.000158481 DU -0.00432348 0.675353 DUDX -59.4679 667.658 7212.96 PRESSURE: 614 -4716.93 -132.991 -101.09 -132.991 -4774.24 37.073 -101.09 37.073 -4409.09 GPRESSURE: 614 -4689.45 -145.876 -88.7959 -123.823 -4745.94 45.1453 -95.8488 39.6577 -4388.38 ENERGY: 614 2421.3171 3589.2756 5740.2169 12.2483 -86702.2867 1076.2322 0.0000 0.0000 0.0000 -73862.9967 0.0000 -73862.9967 -73862.9967 0.0000 -4633.4182 -4607.9225 329585.6008 -4633.4182 -4607.9225 LINE MINIMIZER BRACKET: DX 6.43727e-06 0.000158481 DU -8.29131e-05 0.675353 DUDX 401.817 667.658 7212.96 PRESSURE: 615 -4717.49 -133.001 -101.093 -133.001 -4774.87 37.0109 -101.093 37.0109 -4409.63 GPRESSURE: 615 -4689.48 -145.874 -88.766 -123.802 -4746.03 45.0898 -95.8282 39.6065 -4388.5 ENERGY: 615 2421.5388 3589.2426 5740.2084 12.2463 -86702.4486 1076.2157 0.0000 0.0000 0.0000 -73862.9967 0.0000 -73862.9967 -73862.9967 0.0000 -4633.9971 -4608.0024 329585.6008 -4633.9971 -4608.0024 LINE MINIMIZER REDUCING GRADIENT FROM 44780.8 TO 44.7808 PRESSURE: 616 -4765.69 -140.228 -114.3 -140.228 -4837.12 41.6878 -114.3 41.6878 -4455.73 GPRESSURE: 616 -4693.95 -149.382 -104.177 -130.437 -4759.64 47.5341 -113.326 44.4696 -4394.51 ENERGY: 616 2428.5155 3582.3023 5739.3747 11.9685 -86719.3094 1073.5780 0.0000 0.0000 0.0000 -73883.5702 0.0000 -73883.5702 -73883.5702 0.0000 -4686.1804 -4616.0316 329585.6008 -4686.1804 -4616.0316 PRESSURE: 617 -4819.47 -147.252 -127.693 -147.252 -4905.99 46.3542 -127.693 46.3542 -4509.47 GPRESSURE: 617 -4698.32 -152.831 -120.037 -137.016 -4774.36 50.2271 -131.224 49.5002 -4402.25 ENERGY: 617 2449.7921 3580.3225 5738.9190 12.2011 -86736.2330 1072.1891 0.0000 0.0000 0.0000 -73882.8093 0.0000 -73882.8093 -73882.8093 0.0000 -4744.9747 -4624.9736 329585.6008 -4744.9747 -4624.9736 LINE MINIMIZER BRACKET: DX 0.000699462 0.000699462 DU -20.5735 0.760934 DUDX -44780.8 -14292.2 16163.9 PRESSURE: 618 -4790.01 -143.495 -120.474 -143.495 -4868.31 43.8673 -120.474 43.8673 -4479.76 GPRESSURE: 618 -4696.01 -150.971 -111.469 -133.478 -4766.36 48.764 -121.568 46.8009 -4397.9 ENERGY: 618 2436.6227 3580.7654 5739.1151 12.0152 -86727.1786 1072.7777 0.0000 0.0000 0.0000 -73885.8825 0.0000 -73885.8825 -73885.8825 0.0000 -4712.6919 -4620.0894 329585.6008 -4712.6919 -4620.0894 LINE MINIMIZER BRACKET: DX 0.000324993 0.000374469 DU -2.31234 3.07327 DUDX -14292.2 -137.612 16163.9 PRESSURE: 619 -4792.91 -143.879 -121.194 -143.879 -4872.03 44.1225 -121.194 44.1225 -4482.65 GPRESSURE: 619 -4696.27 -151.163 -112.321 -133.839 -4767.19 48.9132 -122.531 47.0748 -4398.33 ENERGY: 619 2437.7552 3580.6571 5739.0905 12.0274 -86728.1084 1072.7028 0.0000 0.0000 0.0000 -73885.8754 0.0000 -73885.8754 -73885.8754 0.0000 -4715.8644 -4620.5960 329585.6008 -4715.8644 -4620.5960 LINE MINIMIZER BRACKET: DX 0.000324993 3.74469e-05 DU -2.31234 0.0071286 DUDX -14292.2 -137.612 1492.93 PRESSURE: 620 -4790.62 -143.579 -120.626 -143.579 -4869.1 43.9256 -120.626 43.9256 -4480.36 GPRESSURE: 620 -4696.07 -151.014 -111.648 -133.558 -4766.54 48.7998 -121.771 46.8628 -4397.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2436.8569 3580.7415 5739.1098 12.0176 -86727.3774 1072.7617 0.0000 0.0000 0.0000 -73885.8899 0.0000 -73885.8899 -73885.8899 0.0000 -4713.3603 -4620.1998 329585.6008 -4713.3603 -4620.1998 LINE MINIMIZER BRACKET: DX 7.85593e-06 2.95909e-05 DU -0.00735973 0.0144883 DUDX -137.612 204.459 1492.93 PRESSURE: 621 -4790.56 -143.572 -120.613 -143.572 -4869.03 43.9209 -120.613 43.9209 -4480.3 GPRESSURE: 621 -4696.07 -151.011 -111.632 -133.552 -4766.53 48.7972 -121.753 46.8577 -4397.98 ENERGY: 621 2436.8334 3580.7439 5739.1104 12.0174 -86727.3612 1072.7633 0.0000 0.0000 0.0000 -73885.8929 0.0000 -73885.8929 -73885.8929 0.0000 -4713.2976 -4620.1930 329585.6008 -4713.2976 -4620.1930 LINE MINIMIZER BRACKET: DX 7.07033e-06 7.85593e-07 DU -0.0104034 0.00304365 DUDX -137.612 170.246 204.459 PRESSURE: 622 -4790.51 -143.564 -120.597 -143.564 -4868.96 43.916 -120.597 43.916 -4480.25 GPRESSURE: 622 -4696.07 -151.007 -111.613 -133.544 -4766.52 48.7943 -121.732 46.8525 -4397.97 ENERGY: 622 2436.8122 3580.7460 5739.1108 12.0171 -86727.3451 1072.7647 0.0000 0.0000 0.0000 -73885.8942 0.0000 -73885.8942 -73885.8942 0.0000 -4713.2395 -4620.1850 329585.6008 -4713.2395 -4620.1850 LINE MINIMIZER BRACKET: DX 6.3633e-06 7.07033e-07 DU -0.0116563 0.0012529 DUDX -137.612 139.463 170.246 PRESSURE: 623 -4790.46 -143.559 -120.584 -143.559 -4868.89 43.9136 -120.584 43.9136 -4480.2 GPRESSURE: 623 -4696.06 -151.005 -111.598 -133.539 -4766.5 48.7935 -121.715 46.8499 -4397.97 ENERGY: 623 2436.7932 3580.7479 5739.1112 12.0169 -86727.3301 1072.7660 0.0000 0.0000 0.0000 -73885.8947 0.0000 -73885.8947 -73885.8947 0.0000 -4713.1868 -4620.1775 329585.6008 -4713.1868 -4620.1775 LINE MINIMIZER BRACKET: DX 5.72697e-06 6.3633e-07 DU -0.0122059 0.000549647 DUDX -137.612 111.759 139.463 PRESSURE: 624 -4790.42 -143.554 -120.573 -143.554 -4868.83 43.9085 -120.573 43.9085 -4480.16 GPRESSURE: 624 -4696.06 -151.003 -111.585 -133.535 -4766.49 48.7902 -121.701 46.8447 -4397.96 ENERGY: 624 2436.7761 3580.7497 5739.1116 12.0168 -86727.3142 1072.7672 0.0000 0.0000 0.0000 -73885.8929 0.0000 -73885.8929 -73885.8929 0.0000 -4713.1363 -4620.1677 329585.6008 -4713.1363 -4620.1677 LINE MINIMIZER BRACKET: DX 5.72697e-07 6.3633e-07 DU -0.0018846 0.000549647 DUDX 86.8117 111.759 139.463 PRESSURE: 625 -4790.46 -143.559 -120.584 -143.559 -4868.89 43.9136 -120.584 43.9136 -4480.2 GPRESSURE: 625 -4696.06 -151.005 -111.598 -133.539 -4766.5 48.7935 -121.715 46.8499 -4397.97 ENERGY: 625 2436.7932 3580.7479 5739.1112 12.0169 -86727.3301 1072.7660 0.0000 0.0000 0.0000 -73885.8947 0.0000 -73885.8947 -73885.8947 0.0000 -4713.1868 -4620.1775 329585.6008 -4713.1868 -4620.1775 LINE MINIMIZER REDUCING GRADIENT FROM 40181.9 TO 40.1819 PRESSURE: 626 -4772.06 -142.101 -120.093 -142.101 -4850.65 44.0689 -120.093 44.0689 -4460.77 GPRESSURE: 626 -4692.01 -147.709 -110.003 -132.91 -4759.82 47.0079 -120.478 46.4464 -4392.24 ENERGY: 626 2430.7657 3576.6907 5738.7876 11.9092 -86726.7378 1070.9727 0.0000 0.0000 0.0000 -73897.6119 0.0000 -73897.6119 -73897.6119 0.0000 -4694.4924 -4614.6917 329585.6008 -4694.4924 -4614.6917 PRESSURE: 627 -4755.16 -140.617 -119.45 -140.617 -4834 44.1938 -119.45 44.1938 -4442.79 GPRESSURE: 627 -4688.27 -144.433 -108.311 -132.298 -4753.52 45.2328 -119.133 46.0505 -4386.8 ENERGY: 627 2427.3688 3573.8445 5738.5135 11.8330 -86726.2784 1069.4200 0.0000 0.0000 0.0000 -73905.2986 0.0000 -73905.2986 -73905.2986 0.0000 -4677.3151 -4609.5285 329585.6008 -4677.3151 -4609.5285 PRESSURE: 628 -4725.19 -137.639 -118.007 -137.639 -4805.02 44.3007 -118.007 44.3007 -4410.84 GPRESSURE: 628 -4681.08 -138.038 -104.955 -131.204 -4741.6 41.6669 -116.4 45.2208 -4376.36 ENERGY: 628 2428.4500 3571.7865 5738.1140 11.7758 -86725.3396 1067.0355 0.0000 0.0000 0.0000 -73908.1777 0.0000 -73908.1777 -73908.1777 0.0000 -4647.0199 -4599.6792 329585.6008 -4647.0199 -4599.6792 PRESSURE: 629 -4681.08 -131.038 -114.09 -131.038 -4765.02 43.7758 -114.09 43.7758 -4363.26 GPRESSURE: 629 -4668.28 -125.186 -97.9423 -128.892 -4721.07 34.2428 -110.408 43.2197 -4357.7 ENERGY: 629 2462.0181 3582.2139 5737.9036 12.0469 -86723.7672 1065.1461 0.0000 0.0000 0.0000 -73864.4385 0.0000 -73864.4385 -73864.4385 0.0000 -4603.1206 -4582.3508 329585.6008 -4603.1206 -4582.3508 LINE MINIMIZER BRACKET: DX 0.000690611 0.00138122 DU -2.87908 43.7392 DUDX -16186.6 7765.03 55556 PRESSURE: 630 -4734.36 -138.632 -118.544 -138.632 -4813.81 44.3195 -118.544 44.3195 -4420.67 GPRESSURE: 630 -4683.36 -140.12 -106.088 -131.563 -4745.37 42.8638 -117.337 45.5281 -4379.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2426.9472 3571.9241 5738.2222 11.7805 -86725.6456 1067.7059 0.0000 0.0000 0.0000 -73909.0658 0.0000 -73909.0658 -73909.0658 0.0000 -4656.2791 -4602.8122 329585.6008 -4656.2791 -4602.8122 LINE MINIMIZER BRACKET: DX 0.000465931 0.000224679 DU -3.76714 0.888057 DUDX -16186.6 -22.7298 7765.03 LINE MINIMIZER REDUCING GRADIENT FROM 43498.8 TO 43.4988 PRESSURE: 631 -4702.47 -138.078 -119.999 -138.078 -4795.1 49.3799 -119.999 49.3799 -4400.69 GPRESSURE: 631 -4695.22 -136.991 -106.825 -130.765 -4765.68 48.7852 -116.304 50.4409 -4398.13 ENERGY: 631 2415.4217 3571.2896 5737.5985 11.5813 -86726.9692 1063.6298 0.0000 0.0000 0.0000 -73927.4482 0.0000 -73927.4482 -73927.4482 0.0000 -4632.7558 -4619.6760 329585.6008 -4632.7558 -4619.6760 PRESSURE: 632 -4675.82 -137.79 -121.434 -137.79 -4782.01 55.02 -121.434 55.02 -4387.13 GPRESSURE: 632 -4707.45 -134.249 -107.526 -130.292 -4786.81 55.3763 -115.152 55.9694 -4417.75 ENERGY: 632 2415.8218 3575.0653 5737.1650 11.5980 -86728.3454 1060.5733 0.0000 0.0000 0.0000 -73928.1218 0.0000 -73928.1218 -73928.1218 0.0000 -4614.9876 -4637.3333 329585.6008 -4614.9876 -4637.3333 PRESSURE: 633 -4638.05 -137.908 -124.47 -137.908 -4773.4 68.0255 -124.47 68.0255 -4379.63 GPRESSURE: 633 -4732.83 -129.869 -109.069 -130.226 -4832.24 70.562 -112.774 68.8455 -4460.91 ENERGY: 633 2452.2625 3595.8869 5736.8572 12.2613 -86731.5207 1057.5103 0.0000 0.0000 0.0000 -73876.7425 0.0000 -73876.7425 -73876.7425 0.0000 -4597.0258 -4675.3273 329585.6008 -4597.0258 -4675.3273 LINE MINIMIZER BRACKET: DX 0.000625091 0.00125018 DU -0.673581 51.3794 DUDX -15228.7 12980.1 69252.8 PRESSURE: 634 -4687.49 -137.916 -120.792 -137.916 -4787.33 52.3337 -120.792 52.3337 -4392.69 GPRESSURE: 634 -4701.77 -135.489 -107.226 -130.496 -4776.92 52.2396 -115.713 53.3281 -4408.64 ENERGY: 634 2414.1576 3572.7735 5737.3417 11.5638 -86727.7276 1061.8580 0.0000 0.0000 0.0000 -73930.0332 0.0000 -73930.0332 -73930.0332 0.0000 -4622.5039 -4629.1104 329585.6008 -4622.5039 -4629.1104 LINE MINIMIZER BRACKET: DX 0.000336504 0.000288588 DU -2.585 1.91142 DUDX -15228.7 -36.4079 12980.1 LINE MINIMIZER REDUCING GRADIENT FROM 38747.3 TO 38.7473 PRESSURE: 635 -4684.78 -148.288 -115.494 -148.288 -4767.27 50.0596 -115.494 50.0596 -4383.32 GPRESSURE: 635 -4706.99 -146.427 -110.059 -140.408 -4763.27 52.6436 -117.61 53.084 -4396.95 ENERGY: 635 2414.0259 3575.9519 5736.7271 11.5442 -86744.8795 1058.2763 0.0000 0.0000 0.0000 -73948.3540 0.0000 -73948.3540 -73948.3540 0.0000 -4611.7884 -4622.4047 329585.6008 -4611.7884 -4622.4047 PRESSURE: 636 -4686.68 -158.635 -110.362 -158.635 -4752.46 48.1607 -110.362 48.1607 -4378.93 GPRESSURE: 636 -4712.33 -157.477 -113.073 -150.411 -4750.51 53.4748 -119.663 53.2189 -4385.88 ENERGY: 636 2421.9623 3582.2503 5736.3346 11.8271 -86762.2243 1055.5574 0.0000 0.0000 0.0000 -73954.2927 0.0000 -73954.2927 -73954.2927 0.0000 -4606.0250 -4616.2412 329585.6008 -4606.0250 -4616.2412 PRESSURE: 637 -4704.88 -178.734 -100.719 -178.734 -4738.63 45.1306 -100.719 45.1306 -4384.17 GPRESSURE: 637 -4723.92 -179.378 -119.769 -170.201 -4727.65 56.0443 -124.32 54.3084 -4364.73 ENERGY: 637 2461.9376 3604.2291 5736.2166 13.2889 -86797.3811 1052.6931 0.0000 0.0000 0.0000 -73929.0157 0.0000 -73929.0157 -73929.0157 0.0000 -4609.2262 -4605.4327 329585.6008 -4609.2262 -4605.4327 LINE MINIMIZER BRACKET: DX 0.000634468 0.00126894 DU -5.9387 25.277 DUDX -19125.5 449.162 39490.3 PRESSURE: 638 -4686.28 -157.606 -110.853 -157.606 -4753.69 48.3487 -110.853 48.3487 -4379.16 GPRESSURE: 638 -4711.79 -156.372 -112.748 -149.41 -4751.73 53.3877 -119.436 53.2039 -4386.97 ENERGY: 638 2420.8064 3581.4799 5736.3638 11.7853 -86760.4801 1055.7906 0.0000 0.0000 0.0000 -73954.2541 0.0000 -73954.2541 -73954.2541 0.0000 -4606.3771 -4616.8315 329585.6008 -4606.3771 -4616.8315 LINE MINIMIZER BRACKET: DX 6.34468e-05 0.00126894 DU -0.0385878 25.277 DUDX -1506.59 449.162 39490.3 PRESSURE: 639 -4686.57 -158.411 -110.468 -158.411 -4752.71 48.1928 -110.468 48.1928 -4378.96 GPRESSURE: 639 -4712.2 -157.236 -113.006 -150.193 -4750.76 53.4483 -119.617 53.2077 -4386.1 ENERGY: 639 2421.7101 3582.0840 5736.3406 11.8180 -86761.8411 1055.6062 0.0000 0.0000 0.0000 -73954.2823 0.0000 -73954.2823 -73954.2823 0.0000 -4606.0808 -4616.3515 329585.6008 -4606.0808 -4616.3515 LINE MINIMIZER BRACKET: DX 1.3476e-05 0.00126894 DU -0.0104679 25.277 DUDX 33.7359 449.162 39490.3 PRESSURE: 640 -4686.68 -158.635 -110.362 -158.635 -4752.46 48.1607 -110.362 48.1607 -4378.93 GPRESSURE: 640 -4712.33 -157.477 -113.073 -150.411 -4750.51 53.4748 -119.663 53.2189 -4385.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2421.9623 3582.2503 5736.3346 11.8271 -86762.2243 1055.5574 0.0000 0.0000 0.0000 -73954.2927 0.0000 -73954.2927 -73954.2927 0.0000 -4606.0250 -4616.2412 329585.6008 -4606.0250 -4616.2412 LINE MINIMIZER REDUCING GRADIENT FROM 38984.8 TO 38.9848 PRESSURE: 641 -4691.88 -151.515 -108.348 -151.515 -4767.3 47.3518 -108.348 47.3518 -4392.99 GPRESSURE: 641 -4715.65 -152.362 -115.541 -144.093 -4768.88 49.2958 -122.491 50.1841 -4390.78 ENERGY: 641 2420.4740 3587.5043 5735.7483 11.9806 -86780.0159 1053.0524 0.0000 0.0000 0.0000 -73971.2563 0.0000 -73971.2563 -73971.2563 0.0000 -4617.3912 -4625.1066 329585.6008 -4617.3912 -4625.1066 PRESSURE: 642 -4701.74 -144.286 -106.517 -144.286 -4787.26 46.7605 -106.517 46.7605 -4412.3 GPRESSURE: 642 -4719.4 -147.261 -118.324 -137.788 -4788.01 45.4142 -125.627 47.4256 -4396.77 ENERGY: 642 2427.2370 3596.0826 5735.3185 12.2381 -86798.1274 1051.3720 0.0000 0.0000 0.0000 -73975.8792 0.0000 -73975.8792 -73975.8792 0.0000 -4633.7666 -4634.7275 329585.6008 -4633.7666 -4634.7275 PRESSURE: 643 -4734.47 -129.425 -103.48 -129.425 -4841.08 46.2837 -103.48 46.2837 -4466.31 GPRESSURE: 643 -4727.16 -137.056 -124.853 -125.157 -4827.05 38.5499 -132.877 42.7896 -4411.72 ENERGY: 643 2465.5348 3623.2192 5734.9387 13.1001 -86834.5128 1050.4782 0.0000 0.0000 0.0000 -73947.2417 0.0000 -73947.2417 -73947.2417 0.0000 -4680.6186 -4655.3083 329585.6008 -4680.6186 -4655.3083 LINE MINIMIZER BRACKET: DX 0.000595823 0.00119165 DU -4.62285 28.6374 DUDX -18033.2 2939.22 44979.5 PRESSURE: 644 -4700.15 -145.288 -106.74 -145.288 -4784.25 46.8165 -106.74 46.8165 -4409.32 GPRESSURE: 644 -4718.91 -147.962 -117.904 -138.657 -4785.38 45.9167 -125.16 47.776 -4395.86 ENERGY: 644 2425.8189 3594.7071 5735.3682 12.1963 -86795.6383 1051.5541 0.0000 0.0000 0.0000 -73975.9937 0.0000 -73975.9937 -73975.9937 0.0000 -4631.2411 -4633.3824 329585.6008 -4631.2411 -4633.3824 LINE MINIMIZER BRACKET: DX 0.000513973 8.18499e-05 DU -4.7374 0.11455 DUDX -18033.2 56.6177 2939.22 PRESSURE: 645 -4699.2 -145.931 -106.887 -145.931 -4782.4 46.8539 -106.887 46.8539 -4407.5 GPRESSURE: 645 -4718.6 -148.417 -117.649 -139.215 -4783.72 46.2381 -124.875 47.9977 -4395.32 ENERGY: 645 2425.0081 3593.8755 5735.4009 12.1711 -86794.0788 1051.6764 0.0000 0.0000 0.0000 -73975.9469 0.0000 -73975.9469 -73975.9469 0.0000 -4629.7041 -4632.5456 329585.6008 -4629.7041 -4632.5456 LINE MINIMIZER BRACKET: DX 5.13973e-05 8.18499e-05 DU -0.0468412 0.11455 DUDX -1753.28 56.6177 2939.22 PRESSURE: 646 -4700.05 -145.353 -106.749 -145.353 -4784.07 46.8226 -106.749 46.8226 -4409.13 GPRESSURE: 646 -4718.87 -148.009 -117.873 -138.712 -4785.22 45.9508 -125.127 47.8001 -4395.8 ENERGY: 646 2425.7351 3594.6228 5735.3714 12.1937 -86795.4797 1051.5660 0.0000 0.0000 0.0000 -73975.9906 0.0000 -73975.9906 -73975.9906 0.0000 -4631.0828 -4633.2957 329585.6008 -4631.0828 -4633.2957 LINE MINIMIZER BRACKET: DX 5.13973e-06 8.18499e-05 DU -0.00309667 0.11455 DUDX -124.434 56.6177 2939.22 PRESSURE: 647 -4700.14 -145.296 -106.74 -145.296 -4784.24 46.8179 -106.74 46.8179 -4409.3 GPRESSURE: 647 -4718.9 -147.968 -117.9 -138.663 -4785.36 45.921 -125.156 47.7792 -4395.86 ENERGY: 647 2425.8105 3594.6987 5735.3685 12.1960 -86795.6233 1051.5553 0.0000 0.0000 0.0000 -73975.9943 0.0000 -73975.9943 -73975.9943 0.0000 -4631.2263 -4633.3747 329585.6008 -4631.2263 -4633.3747 LINE MINIMIZER BRACKET: DX 4.62576e-06 5.13973e-07 DU -0.00370369 0.000607013 DUDX -124.434 38.519 56.6177 LINE MINIMIZER REDUCING GRADIENT FROM 39028 TO 39.028 PRESSURE: 648 -4693.58 -152.042 -110.527 -152.042 -4760.85 44.724 -110.527 44.724 -4400.75 GPRESSURE: 648 -4727.19 -154.563 -116.684 -145.287 -4785.05 40.6929 -122.18 42.5358 -4407.36 ENERGY: 648 2416.5497 3595.6619 5734.6128 11.8466 -86800.1617 1049.1051 0.0000 0.0000 0.0000 -73992.3856 0.0000 -73992.3856 -73992.3856 0.0000 -4618.3921 -4639.8680 329585.6008 -4618.3921 -4639.8680 PRESSURE: 649 -4691.27 -158.791 -114.053 -158.791 -4741.94 42.7941 -114.053 42.7941 -4397.31 GPRESSURE: 649 -4735.5 -161.206 -115.354 -151.969 -4785.17 35.6786 -119.048 37.4865 -4419.97 ENERGY: 649 2415.2058 3599.9202 5734.0384 11.6888 -86804.8395 1047.3951 0.0000 0.0000 0.0000 -73996.5912 0.0000 -73996.5912 -73996.5912 0.0000 -4610.1724 -4646.8812 329585.6008 -4610.1724 -4646.8812 PRESSURE: 650 -4699.77 -172.549 -120.454 -172.549 -4717.83 38.8727 -120.454 38.8727 -4405.88 GPRESSURE: 650 -4752.5 -174.87 -112.465 -165.709 -4787 25.7717 -112.472 27.4348 -4448.62 TIMING: 650 CPU: 274.721, 0.381115/step Wall: 274.721, 0.381115/step, 0.354648 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 2436.3267 3618.3110 5733.4297 11.9132 -86814.8226 1046.1969 0.0000 0.0000 0.0000 -73968.6452 0.0000 -73968.6452 -73968.6452 0.0000 -4607.8239 -4662.7080 329585.6008 -4607.8239 -4662.7080 LINE MINIMIZER BRACKET: DX 0.000575514 0.00115103 DU -4.20561 27.9461 DUDX -17961.3 3105.32 45261.8 PRESSURE: 651 -4691.32 -157.758 -113.577 -157.758 -4744.47 43.079 -113.577 43.079 -4397.46 GPRESSURE: 651 -4734.24 -160.185 -115.595 -150.941 -4785.13 36.4192 -119.56 38.2337 -4417.99 ENERGY: 651 2414.9035 3599.0763 5734.1126 11.7005 -86804.1182 1047.6031 0.0000 0.0000 0.0000 -73996.7222 0.0000 -73996.7222 -73996.7222 0.0000 -4611.0877 -4645.7860 329585.6008 -4611.0877 -4645.7860 LINE MINIMIZER BRACKET: DX 0.000489699 8.58144e-05 DU -4.33658 0.130971 DUDX -17961.3 -36.2099 3105.32 LINE MINIMIZER REDUCING GRADIENT FROM 36475.9 TO 36.4759 PRESSURE: 652 -4697.49 -153.88 -112.612 -153.88 -4759.06 42.6525 -112.612 42.6525 -4396.55 GPRESSURE: 652 -4742.94 -156.568 -114.99 -146.886 -4806.51 38.169 -115.191 39.67 -4431.99 ENERGY: 652 2406.6548 3596.5153 5733.3022 11.4169 -86804.8036 1044.8126 0.0000 0.0000 0.0000 -74012.1017 0.0000 -74012.1017 -74012.1017 0.0000 -4617.7012 -4660.4809 329585.6008 -4617.7012 -4660.4809 PRESSURE: 653 -4707.77 -149.999 -111.622 -149.999 -4777.91 42.09 -111.622 42.09 -4400.06 GPRESSURE: 653 -4751.98 -153.007 -114.374 -142.917 -4828.54 39.8723 -110.818 41.0335 -4446.83 ENERGY: 653 2405.6756 3596.6823 5732.6484 11.3322 -86805.7446 1042.6986 0.0000 0.0000 0.0000 -74016.7074 0.0000 -74016.7074 -74016.7074 0.0000 -4628.5804 -4675.7850 329585.6008 -4628.5804 -4675.7850 PRESSURE: 654 -4740.67 -142.316 -109.192 -142.316 -4828.26 40.8615 -109.192 40.8615 -4420.1 GPRESSURE: 654 -4771.13 -146.178 -112.735 -135.328 -4874.44 43.4387 -101.642 43.7995 -4478.73 ENERGY: 654 2425.6944 3605.1719 5731.8062 11.7897 -86808.2822 1040.5075 0.0000 0.0000 0.0000 -73993.3126 0.0000 -73993.3126 -73993.3126 0.0000 -4663.0109 -4708.1010 329585.6008 -4663.0109 -4708.1010 LINE MINIMIZER BRACKET: DX 0.000571713 0.00114343 DU -4.60567 23.3948 DUDX -17573.9 1400.06 39581.6 PRESSURE: 655 -4706.56 -150.407 -111.75 -150.407 -4775.85 42.1399 -111.75 42.1399 -4399.48 GPRESSURE: 655 -4751.07 -153.383 -114.465 -143.332 -4826.33 39.6911 -111.283 40.8881 -4445.28 ENERGY: 655 2405.4453 3596.5431 5732.7068 11.3315 -86805.6351 1042.8795 0.0000 0.0000 0.0000 -74016.7290 0.0000 -74016.7290 -74016.7290 0.0000 -4627.2960 -4674.2232 329585.6008 -4627.2960 -4674.2232 LINE MINIMIZER BRACKET: DX 0.000514542 5.71713e-05 DU -4.62724 0.0215701 DUDX -17573.9 -500.783 1400.06 PRESSURE: 656 -4706.91 -150.295 -111.723 -150.295 -4776.43 42.1348 -111.723 42.1348 -4399.64 GPRESSURE: 656 -4751.34 -153.279 -114.449 -143.218 -4826.95 39.7517 -111.16 40.9385 -4445.72 ENERGY: 656 2405.5035 3596.5800 5732.6900 11.3315 -86805.6683 1042.8273 0.0000 0.0000 0.0000 -74016.7361 0.0000 -74016.7361 -74016.7361 0.0000 -4627.6606 -4674.6705 329585.6008 -4627.6606 -4674.6705 LINE MINIMIZER BRACKET: DX 1.6303e-05 4.08683e-05 DU -0.00712782 0.0286979 DUDX -500.783 41.2528 1400.06 PRESSURE: 657 -4706.88 -150.305 -111.727 -150.305 -4776.37 42.1331 -111.727 42.1331 -4399.62 GPRESSURE: 657 -4751.31 -153.289 -114.451 -143.229 -4826.89 39.7433 -111.174 40.9313 -4445.67 ENERGY: 657 2405.4974 3596.5762 5732.6917 11.3315 -86805.6648 1042.8325 0.0000 0.0000 0.0000 -74016.7356 0.0000 -74016.7356 -74016.7356 0.0000 -4627.6237 -4674.6255 329585.6008 -4627.6237 -4674.6255 LINE MINIMIZER BRACKET: DX 1.6303e-06 4.08683e-05 DU -0.000556234 0.0286979 DUDX -12.9496 41.2528 1400.06 LINE MINIMIZER REDUCING GRADIENT FROM 31418.2 TO 31.4182 PRESSURE: 658 -4747.46 -152.253 -107.737 -152.253 -4823.63 43.0471 -107.737 43.0471 -4426.91 GPRESSURE: 658 -4760.19 -155.701 -114.256 -144.783 -4844.33 41.347 -108.88 43.2078 -4446.8 ENERGY: 658 2408.9316 3593.2504 5732.0323 11.3827 -86817.6845 1041.3594 0.0000 0.0000 0.0000 -74030.7280 0.0000 -74030.7280 -74030.7280 0.0000 -4666.0017 -4683.7724 329585.6008 -4666.0017 -4683.7724 PRESSURE: 659 -4791.73 -153.979 -103.914 -153.979 -4874.25 44.1055 -103.914 44.1055 -4457.66 GPRESSURE: 659 -4769.66 -158.012 -114.257 -146.254 -4862.17 43.2237 -106.815 45.7269 -4448.46 ENERGY: 659 2418.2757 3592.2821 5731.5202 11.5673 -86829.9073 1040.4349 0.0000 0.0000 0.0000 -74035.8270 0.0000 -74035.8270 -74035.8270 0.0000 -4707.8794 -4693.4319 329585.6008 -4707.8794 -4693.4319 PRESSURE: 660 -4890.54 -156.814 -96.7393 -156.814 -4985.61 46.3337 -96.7393 46.3337 -4529.69 GPRESSURE: 660 -4789.63 -162.375 -114.811 -149.001 -4899.1 47.4888 -103.312 51.1715 -4453.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2454.7983 3597.3976 5730.9297 12.3125 -86854.8128 1040.2494 0.0000 0.0000 0.0000 -74019.1254 0.0000 -74019.1254 -74019.1254 0.0000 -4801.9475 -4714.0921 329585.6008 -4801.9475 -4714.0921 LINE MINIMIZER BRACKET: DX 0.000586924 0.00117385 DU -5.09901 16.7016 DUDX -16257.6 -1071.46 29399.8 PRESSURE: 661 -4800.98 -154.299 -103.149 -154.299 -4884.8 44.3154 -103.149 44.3154 -4464.21 GPRESSURE: 661 -4771.58 -158.464 -114.259 -146.538 -4865.81 43.6139 -106.407 46.2414 -4448.84 ENERGY: 661 2420.8560 3592.3709 5731.4352 11.6197 -86832.3646 1040.3162 0.0000 0.0000 0.0000 -74035.7667 0.0000 -74035.7667 -74035.7667 0.0000 -4716.6612 -4695.4106 329585.6008 -4716.6612 -4695.4106 LINE MINIMIZER BRACKET: DX 0.000586924 0.000117385 DU -5.09901 0.0603766 DUDX -16257.6 -1071.46 1968.91 PRESSURE: 662 -4794.84 -154.076 -103.653 -154.076 -4877.79 44.1748 -103.653 44.1748 -4459.87 GPRESSURE: 662 -4770.31 -158.153 -114.254 -146.338 -4863.39 43.3546 -106.674 45.9002 -4448.6 ENERGY: 662 2419.1208 3592.3016 5731.4908 11.5845 -86830.7402 1040.3923 0.0000 0.0000 0.0000 -74035.8502 0.0000 -74035.8502 -74035.8502 0.0000 -4710.8349 -4694.1027 329585.6008 -4710.8349 -4694.1027 LINE MINIMIZER BRACKET: DX 3.96559e-05 7.77288e-05 DU -0.023204 0.0835805 DUDX -1071.46 -44.5935 1968.91 PRESSURE: 663 -4795.46 -154.09 -103.609 -154.09 -4878.5 44.1786 -103.609 44.1786 -4460.31 GPRESSURE: 663 -4770.45 -158.175 -114.261 -146.349 -4863.64 43.37 -106.654 45.9241 -4448.63 ENERGY: 663 2419.2897 3592.3066 5731.4852 11.5879 -86830.9088 1040.3843 0.0000 0.0000 0.0000 -74035.8552 0.0000 -74035.8552 -74035.8552 0.0000 -4711.4221 -4694.2405 329585.6008 -4711.4221 -4694.2405 LINE MINIMIZER BRACKET: DX 7.77288e-06 6.99559e-05 DU -0.00491921 0.0884998 DUDX -44.5935 156.754 1968.91 PRESSURE: 664 -4795.4 -154.088 -103.615 -154.088 -4878.43 44.1758 -103.615 44.1758 -4460.26 GPRESSURE: 664 -4770.43 -158.172 -114.262 -146.347 -4863.62 43.3661 -106.657 45.9193 -4448.62 ENERGY: 664 2419.2727 3592.3061 5731.4857 11.5875 -86830.8909 1040.3851 0.0000 0.0000 0.0000 -74035.8537 0.0000 -74035.8537 -74035.8537 0.0000 -4711.3621 -4694.2255 329585.6008 -4711.3621 -4694.2255 LINE MINIMIZER BRACKET: DX 7.77288e-07 6.99559e-05 DU -0.00142959 0.0884998 DUDX 136.607 156.754 1968.91 PRESSURE: 665 -4795.46 -154.09 -103.609 -154.09 -4878.5 44.1786 -103.609 44.1786 -4460.31 GPRESSURE: 665 -4770.45 -158.175 -114.261 -146.349 -4863.64 43.37 -106.654 45.9241 -4448.63 ENERGY: 665 2419.2897 3592.3066 5731.4852 11.5879 -86830.9088 1040.3843 0.0000 0.0000 0.0000 -74035.8552 0.0000 -74035.8552 -74035.8552 0.0000 -4711.4221 -4694.2405 329585.6008 -4711.4221 -4694.2405 LINE MINIMIZER REDUCING GRADIENT FROM 32781.9 TO 32.7819 PRESSURE: 666 -4823.06 -152.642 -107.872 -152.642 -4902.84 41.9507 -107.872 41.9507 -4492.23 GPRESSURE: 666 -4775.56 -157.085 -115.508 -145.48 -4865.06 39.1675 -107.254 41.7475 -4459.99 ENERGY: 666 2422.8440 3587.8956 5730.8961 11.8319 -86841.9468 1038.7712 0.0000 0.0000 0.0000 -74049.7080 0.0000 -74049.7080 -74049.7080 0.0000 -4739.3776 -4700.2033 329585.6008 -4739.3776 -4700.2033 PRESSURE: 667 -4853.98 -151.213 -112.222 -151.213 -4930.68 39.864 -112.222 39.864 -4527.6 GPRESSURE: 667 -4781.01 -156.001 -116.917 -144.625 -4867.06 35.1516 -108.027 37.7535 -4471.97 ENERGY: 667 2431.7230 3585.5070 5730.4470 12.1905 -86853.2726 1037.6812 0.0000 0.0000 0.0000 -74055.7240 0.0000 -74055.7240 -74055.7240 0.0000 -4770.7526 -4706.6768 329585.6008 -4770.7526 -4706.6768 PRESSURE: 668 -4925.71 -148.323 -120.808 -148.323 -4996.27 35.8679 -120.808 35.8679 -4608.25 GPRESSURE: 668 -4792.83 -153.802 -119.849 -142.857 -4872.17 27.4296 -109.712 30.0656 -4497.34 ENERGY: 668 2465.4710 3586.8053 5729.9638 13.2409 -86876.5025 1037.0865 0.0000 0.0000 0.0000 -74043.9351 0.0000 -74043.9351 -74043.9351 0.0000 -4843.4087 -4720.7801 329585.6008 -4843.4087 -4720.7801 LINE MINIMIZER BRACKET: DX 0.000546337 0.00109267 DU -6.016 11.7889 DUDX -18274.7 -3760.16 25309.6 PRESSURE: 669 -4862.49 -150.84 -113.361 -150.84 -4938.31 39.3258 -113.361 39.3258 -4537.26 GPRESSURE: 669 -4782.45 -155.718 -117.309 -144.397 -4867.53 34.1211 -108.257 36.7312 -4475.12 ENERGY: 669 2434.8839 3585.2188 5730.3536 12.3014 -86856.1911 1037.4850 0.0000 0.0000 0.0000 -74055.9483 0.0000 -74055.9483 -74055.9483 0.0000 -4779.3518 -4708.3664 329585.6008 -4779.3518 -4708.3664 LINE MINIMIZER BRACKET: DX 0.000141198 0.000951476 DU -0.224369 12.0133 DUDX -3760.16 -7.3711 25309.6 LINE MINIMIZER REDUCING GRADIENT FROM 38356 TO 38.356 PRESSURE: 670 -4859.25 -154.266 -113.514 -154.266 -4929.45 43.6091 -113.514 43.6091 -4537.39 GPRESSURE: 670 -4790.48 -158.635 -113.502 -147.81 -4867.86 39.6483 -104.938 40.1501 -4483.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2430.5234 3578.7487 5729.8737 12.5479 -86858.6071 1036.2908 0.0000 0.0000 0.0000 -74070.6226 0.0000 -74070.6226 -74070.6226 0.0000 -4775.3628 -4713.8624 329585.6008 -4775.3628 -4713.8624 PRESSURE: 671 -4859.56 -158.116 -113.448 -158.116 -4924.29 48.0233 -113.448 48.0233 -4540.6 GPRESSURE: 671 -4798.71 -161.96 -109.514 -151.641 -4868.52 45.4057 -101.442 43.7925 -4491.36 ENERGY: 671 2432.3193 3574.2249 5729.5008 12.9102 -86861.0371 1035.6882 0.0000 0.0000 0.0000 -74076.3937 0.0000 -74076.3937 -74076.3937 0.0000 -4774.8159 -4719.5316 329585.6008 -4774.8159 -4719.5316 PRESSURE: 672 -4871.16 -167.002 -113.036 -167.002 -4925.92 57.4126 -113.036 57.4126 -4557.7 GPRESSURE: 672 -4816.15 -169.747 -101.429 -160.49 -4871.73 57.7528 -94.2815 51.9529 -4508.91 ENERGY: 672 2454.3316 3571.0370 5729.0759 14.0042 -86866.7229 1036.2949 0.0000 0.0000 0.0000 -74061.9793 0.0000 -74061.9793 -74061.9793 0.0000 -4784.9282 -4732.2621 329585.6008 -4784.9282 -4732.2621 LINE MINIMIZER BRACKET: DX 0.000493206 0.000986411 DU -5.77109 14.4144 DUDX -20739.9 -3115.23 32191.2 PRESSURE: 673 -4860.1 -158.929 -113.399 -158.929 -4923.75 48.9328 -113.399 48.9328 -4541.72 GPRESSURE: 673 -4800.44 -162.667 -108.687 -152.452 -4868.75 46.5938 -100.714 44.5643 -4493.08 ENERGY: 673 2433.4160 3573.5542 5729.4390 12.9971 -86861.5859 1035.6395 0.0000 0.0000 0.0000 -74076.5401 0.0000 -74076.5401 -74076.5401 0.0000 -4775.1904 -4720.7549 329585.6008 -4775.1904 -4720.7549 LINE MINIMIZER BRACKET: DX 9.86411e-05 0.00088777 DU -0.146427 14.5608 DUDX -3115.23 411.372 32191.2 PRESSURE: 674 -4860.04 -158.843 -113.413 -158.843 -4923.79 48.839 -113.413 48.839 -4541.59 GPRESSURE: 674 -4800.26 -162.593 -108.786 -152.366 -4868.71 46.4693 -100.801 44.4856 -4492.89 ENERGY: 674 2433.2852 3573.6232 5729.4455 12.9874 -86861.5222 1035.6436 0.0000 0.0000 0.0000 -74076.5374 0.0000 -74076.5374 -74076.5374 0.0000 -4775.1384 -4720.6169 329585.6008 -4775.1384 -4720.6169 LINE MINIMIZER BRACKET: DX 1.07021e-05 0.00088777 DU -0.00274714 14.5608 DUDX 28.7649 411.372 32191.2 PRESSURE: 675 -4860.1 -158.929 -113.399 -158.929 -4923.75 48.9328 -113.399 48.9328 -4541.72 GPRESSURE: 675 -4800.44 -162.667 -108.687 -152.452 -4868.75 46.5938 -100.714 44.5643 -4493.08 ENERGY: 675 2433.4160 3573.5542 5729.4390 12.9971 -86861.5859 1035.6395 0.0000 0.0000 0.0000 -74076.5401 0.0000 -74076.5401 -74076.5401 0.0000 -4775.1904 -4720.7549 329585.6008 -4775.1904 -4720.7549 LINE MINIMIZER REDUCING GRADIENT FROM 39858.2 TO 39.8582 PRESSURE: 676 -4824.41 -153.302 -116.15 -153.302 -4893.9 47.3146 -116.15 47.3146 -4516.16 GPRESSURE: 676 -4786.51 -155.744 -113.465 -146.451 -4858.64 47.1286 -106.38 44.0811 -4482.59 ENERGY: 676 2426.8770 3568.0191 5729.0078 12.8342 -86862.1214 1034.1225 0.0000 0.0000 0.0000 -74091.2608 0.0000 -74091.2608 -74091.2608 0.0000 -4744.8245 -4709.2481 329585.6008 -4744.8245 -4709.2481 PRESSURE: 677 -4792.38 -147.799 -118.623 -147.799 -4868.06 45.6846 -118.623 45.6846 -4494.13 GPRESSURE: 677 -4772.89 -148.986 -118.092 -140.623 -4849.16 47.7579 -111.909 43.6991 -4472.54 ENERGY: 677 2426.0349 3564.4291 5728.6574 12.7489 -86862.9003 1033.2080 0.0000 0.0000 0.0000 -74097.8221 0.0000 -74097.8221 -74097.8221 0.0000 -4718.1874 -4698.1987 329585.6008 -4718.1874 -4698.1987 PRESSURE: 678 -4739.59 -137.107 -122.635 -137.107 -4828.56 42.2079 -122.635 42.2079 -4460.24 GPRESSURE: 678 -4746.89 -135.894 -126.805 -129.437 -4832.27 49.1464 -122.469 43.1116 -4453.33 ENERGY: 678 2441.4116 3563.0848 5728.1993 12.8035 -86865.2492 1033.2257 0.0000 0.0000 0.0000 -74086.5242 0.0000 -74086.5242 -74086.5242 0.0000 -4676.1301 -4677.4952 329585.6008 -4676.1301 -4677.4952 LINE MINIMIZER BRACKET: DX 0.000472975 0.00094595 DU -6.56122 11.2978 DUDX -22588.8 -5325.26 29215.3 PRESSURE: 679 -4783.23 -146.096 -119.306 -146.096 -4860.91 45.1435 -119.306 45.1435 -4488.03 GPRESSURE: 679 -4768.76 -146.902 -119.468 -138.829 -4846.38 47.9378 -113.561 43.5678 -4469.51 ENERGY: 679 2426.9231 3563.7144 5728.5657 12.7380 -86863.1890 1033.0489 0.0000 0.0000 0.0000 -74098.1989 0.0000 -74098.1989 -74098.1989 0.0000 -4710.7235 -4694.8827 329585.6008 -4710.7235 -4694.8827 LINE MINIMIZER BRACKET: DX 0.000145855 0.000800095 DU -0.376894 11.6747 DUDX -5325.26 -1.48948 29215.3 LINE MINIMIZER REDUCING GRADIENT FROM 43512.3 TO 43.5123 PRESSURE: 680 -4775.91 -151.663 -116.208 -151.663 -4855.75 38.79 -116.208 38.79 -4483.83 GPRESSURE: 680 -4766.31 -151.046 -120.05 -145.632 -4845.35 41.1018 -114.955 37.6542 -4464.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2424.5473 3563.3925 5727.9294 12.3322 -86874.6849 1032.6457 0.0000 0.0000 0.0000 -74113.8378 0.0000 -74113.8378 -74113.8378 0.0000 -4705.1612 -4692.1127 329585.6008 -4705.1612 -4692.1127 PRESSURE: 681 -4772.19 -157.065 -113.174 -157.065 -4854.37 32.4655 -113.174 32.4655 -4483.23 GPRESSURE: 681 -4763.99 -155.1 -120.758 -152.35 -4844.6 34.4456 -116.486 31.9154 -4460.16 ENERGY: 681 2427.3037 3565.0274 5727.3993 12.0257 -86886.3057 1032.8516 0.0000 0.0000 0.0000 -74121.6981 0.0000 -74121.6981 -74121.6981 0.0000 -4703.2632 -4689.5809 329585.6008 -4703.2632 -4689.5809 PRESSURE: 682 -4776.14 -167.317 -107.153 -167.317 -4863.66 19.7169 -107.153 19.7169 -4493.39 GPRESSURE: 682 -4760.18 -162.891 -122.415 -165.471 -4844.6 21.5304 -119.808 20.7951 -4452.65 ENERGY: 682 2448.3023 3574.1731 5726.6495 11.7164 -86910.4853 1035.1523 0.0000 0.0000 0.0000 -74114.4917 0.0000 -74114.4917 -74114.4917 0.0000 -4711.0664 -4685.8074 329585.6008 -4711.0664 -4685.8074 LINE MINIMIZER BRACKET: DX 0.000445432 0.000890864 DU -7.86026 7.20633 DUDX -26391.5 -9195.41 25475.6 PRESSURE: 683 -4771.76 -159.918 -111.565 -159.918 -4855.22 29.0706 -111.565 29.0706 -4484.42 GPRESSURE: 683 -4762.86 -157.268 -121.168 -155.934 -4844.36 30.9487 -117.328 28.8924 -4457.93 ENERGY: 683 2430.8687 3566.6951 5727.1598 11.9036 -86892.5910 1033.2144 0.0000 0.0000 0.0000 -74122.7494 0.0000 -74122.7494 -74122.7494 0.0000 -4703.8031 -4688.3833 329585.6008 -4703.8031 -4688.3833 LINE MINIMIZER BRACKET: DX 0.000236971 0.000653894 DU -1.0513 8.25763 DUDX -9195.41 -11.2592 25475.6 LINE MINIMIZER REDUCING GRADIENT FROM 42293.1 TO 42.2931 PRESSURE: 684 -4770.67 -161.949 -111.798 -161.949 -4855.5 30.2041 -111.798 30.2041 -4493.51 GPRESSURE: 684 -4761.35 -157.688 -120.227 -157.877 -4845.81 31.6509 -115.813 31.2659 -4462.3 ENERGY: 684 2430.1907 3568.7261 5726.3234 11.6562 -86908.5505 1033.3495 0.0000 0.0000 0.0000 -74138.3045 0.0000 -74138.3045 -74138.3045 0.0000 -4706.5627 -4689.8197 329585.6008 -4706.5627 -4689.8197 PRESSURE: 685 -4772.97 -163.911 -111.982 -163.911 -4859.21 31.3556 -111.982 31.3556 -4506.13 GPRESSURE: 685 -4759.99 -158.04 -119.237 -159.785 -4847.43 32.5139 -114.253 33.7703 -4466.99 ENERGY: 685 2433.6667 3572.4849 5725.5955 11.5508 -86924.7087 1034.0491 0.0000 0.0000 0.0000 -74147.3616 0.0000 -74147.3616 -74147.3616 0.0000 -4712.7685 -4691.4695 329585.6008 -4712.7685 -4691.4695 PRESSURE: 686 -4787.46 -167.534 -112.491 -167.534 -4876.81 33.4662 -112.491 33.4662 -4542.4 GPRESSURE: 686 -4757.48 -158.467 -117.401 -163.415 -4851.04 34.4776 -111.286 38.9513 -4477.8 ENERGY: 686 2453.0866 3585.1770 5724.4588 11.7626 -86957.7092 1037.2128 0.0000 0.0000 0.0000 -74146.0113 0.0000 -74146.0113 -74146.0113 0.0000 -4735.5555 -4695.4366 329585.6008 -4735.5555 -4695.4366 LINE MINIMIZER BRACKET: DX 0.00044284 0.000885679 DU -9.05713 1.35029 DUDX -27740.7 -13165.8 16104.9 PRESSURE: 687 -4777.72 -165.591 -112.217 -165.591 -4865.36 32.3599 -112.217 32.3599 -4520.53 GPRESSURE: 687 -4758.72 -158.287 -118.421 -161.45 -4848.93 33.3807 -112.929 36.0885 -4471.58 ENERGY: 687 2440.3121 3577.3198 5725.0339 11.5763 -86939.3255 1035.1698 0.0000 0.0000 0.0000 -74149.9135 0.0000 -74149.9135 -74149.9135 0.0000 -4721.2063 -4693.0754 329585.6008 -4721.2063 -4693.0754 LINE MINIMIZER BRACKET: DX 0.000396881 0.000488798 DU -2.55184 3.90213 DUDX -13165.8 -73.8381 16104.9 PRESSURE: 688 -4778.51 -165.784 -112.237 -165.784 -4866.34 32.4685 -112.237 32.4685 -4522.5 GPRESSURE: 688 -4758.58 -158.304 -118.312 -161.643 -4849.16 33.4812 -112.757 36.3648 -4472.16 ENERGY: 688 2441.3614 3578.0111 5724.9707 11.5873 -86941.1491 1035.3408 0.0000 0.0000 0.0000 -74149.8778 0.0000 -74149.8778 -74149.8778 0.0000 -4722.4500 -4693.2972 329585.6008 -4722.4500 -4693.2972 LINE MINIMIZER BRACKET: DX 0.000396881 4.88798e-05 DU -2.55184 0.0356463 DUDX -13165.8 -73.8381 1541.06 PRESSURE: 689 -4777.81 -165.605 -112.219 -165.605 -4865.45 32.3772 -112.219 32.3772 -4520.73 GPRESSURE: 689 -4758.71 -158.283 -118.41 -161.464 -4848.95 33.3969 -112.912 36.1223 -4471.64 ENERGY: 689 2440.4147 3577.3880 5725.0276 11.5774 -86939.5098 1035.1866 0.0000 0.0000 0.0000 -74149.9156 0.0000 -74149.9156 -74149.9156 0.0000 -4721.3313 -4693.1000 329585.6008 -4721.3313 -4693.1000 LINE MINIMIZER BRACKET: DX 4.88798e-06 4.39918e-05 DU -0.00209458 0.0377408 DUDX -73.8381 87.5065 1541.06 PRESSURE: 690 -4777.81 -165.603 -112.219 -165.603 -4865.45 32.3748 -112.219 32.3748 -4520.71 GPRESSURE: 690 -4758.72 -158.284 -118.411 -161.463 -4848.95 33.3948 -112.914 36.1182 -4471.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2440.4045 3577.3812 5725.0282 11.5773 -86939.4939 1035.1849 0.0000 0.0000 0.0000 -74149.9179 0.0000 -74149.9179 -74149.9179 0.0000 -4721.3217 -4693.1004 329585.6008 -4721.3217 -4693.1004 LINE MINIMIZER BRACKET: DX 4.39918e-06 4.88798e-07 DU -0.0044077 0.00231313 DUDX -73.8381 71.3727 87.5065 PRESSURE: 691 -4777.8 -165.602 -112.221 -165.602 -4865.44 32.3721 -112.221 32.3721 -4520.69 GPRESSURE: 691 -4758.72 -158.283 -118.414 -161.461 -4848.95 33.3921 -112.918 36.1139 -4471.63 ENERGY: 691 2440.3952 3577.3750 5725.0288 11.5772 -86939.4782 1035.1834 0.0000 0.0000 0.0000 -74149.9186 0.0000 -74149.9186 -74149.9186 0.0000 -4721.3115 -4693.0992 329585.6008 -4721.3115 -4693.0992 LINE MINIMIZER BRACKET: DX 3.95926e-06 4.39918e-07 DU -0.00512709 0.000719385 DUDX -73.8381 56.8563 71.3727 PRESSURE: 692 -4777.79 -165.596 -112.221 -165.596 -4865.43 32.3708 -112.221 32.3708 -4520.67 GPRESSURE: 692 -4758.71 -158.279 -118.416 -161.455 -4848.95 33.3909 -112.92 36.1112 -4471.62 ENERGY: 692 2440.3869 3577.3695 5725.0293 11.5771 -86939.4605 1035.1820 0.0000 0.0000 0.0000 -74149.9157 0.0000 -74149.9157 -74149.9157 0.0000 -4721.2980 -4693.0938 329585.6008 -4721.2980 -4693.0938 LINE MINIMIZER BRACKET: DX 3.95926e-07 4.39918e-07 DU -0.00292009 0.000719385 DUDX 43.8284 56.8563 71.3727 PRESSURE: 693 -4777.8 -165.602 -112.221 -165.602 -4865.44 32.3721 -112.221 32.3721 -4520.69 GPRESSURE: 693 -4758.72 -158.283 -118.414 -161.461 -4848.95 33.3921 -112.918 36.1139 -4471.63 ENERGY: 693 2440.3952 3577.3750 5725.0288 11.5772 -86939.4782 1035.1834 0.0000 0.0000 0.0000 -74149.9186 0.0000 -74149.9186 -74149.9186 0.0000 -4721.3115 -4693.0992 329585.6008 -4721.3115 -4693.0992 LINE MINIMIZER REDUCING GRADIENT FROM 36750 TO 36.75 PRESSURE: 694 -4767.93 -165.657 -113.536 -165.657 -4849.98 30.4297 -113.536 30.4297 -4503.43 GPRESSURE: 694 -4767.23 -159.294 -117.149 -162.702 -4853.47 31.1317 -112.549 33.6744 -4472.78 ENERGY: 694 2431.3046 3578.3174 5724.3209 11.5547 -86943.7777 1034.6544 0.0000 0.0000 0.0000 -74163.6257 0.0000 -74163.6257 -74163.6257 0.0000 -4707.1126 -4697.8246 329585.6008 -4707.1126 -4697.8246 PRESSURE: 695 -4760.96 -165.666 -114.616 -165.666 -4837.64 28.4404 -114.616 28.4404 -4489.32 GPRESSURE: 695 -4775.86 -160.223 -115.751 -163.852 -4858.21 28.8737 -112.029 31.2246 -4474.48 ENERGY: 695 2426.4651 3581.1534 5723.7141 11.5928 -86948.2416 1034.5884 0.0000 0.0000 0.0000 -74170.7278 0.0000 -74170.7278 -74170.7278 0.0000 -4695.9722 -4702.8505 329585.6008 -4695.9722 -4702.8505 PRESSURE: 696 -4755.3 -165.245 -116.41 -165.245 -4822.44 23.9995 -116.41 23.9995 -4470.67 GPRESSURE: 696 -4793.05 -161.484 -112.885 -165.56 -4868.47 24.0425 -110.851 26.0188 -4479.62 ENERGY: 696 2429.5678 3592.4805 5722.8039 11.8494 -86957.6492 1035.9044 0.0000 0.0000 0.0000 -74165.0431 0.0000 -74165.0431 -74165.0431 0.0000 -4682.8015 -4713.7134 329585.6008 -4682.8015 -4713.7134 LINE MINIMIZER BRACKET: DX 0.000461874 0.000923748 DU -7.10214 5.68473 DUDX -22546.8 -8317.61 20255.6 PRESSURE: 697 -4758.16 -165.569 -115.168 -165.569 -4832.06 27.2006 -115.168 27.2006 -4482.72 GPRESSURE: 697 -4780.77 -160.629 -114.926 -164.39 -4861.14 27.5051 -111.695 29.7454 -4475.78 ENERGY: 697 2425.6098 3583.6378 5723.4111 11.6420 -86950.9059 1034.7656 0.0000 0.0000 0.0000 -74171.8396 0.0000 -74171.8396 -74171.8396 0.0000 -4690.9773 -4705.8932 329585.6008 -4690.9773 -4705.8932 LINE MINIMIZER BRACKET: DX 0.000265464 0.000658284 DU -1.11177 6.79651 DUDX -8317.61 -122.757 20255.6 PRESSURE: 698 -4757.66 -165.548 -115.294 -165.548 -4830.79 26.8684 -115.294 26.8684 -4481.24 GPRESSURE: 698 -4782.04 -160.728 -114.717 -164.523 -4861.82 27.1427 -111.605 29.3569 -4476.13 ENERGY: 698 2425.6155 3584.3502 5723.3411 11.6573 -86951.5774 1034.8343 0.0000 0.0000 0.0000 -74171.7790 0.0000 -74171.7790 -74171.7790 0.0000 -4689.8970 -4706.6645 329585.6008 -4689.8970 -4706.6645 LINE MINIMIZER BRACKET: DX 0.000265464 6.58284e-05 DU -1.11177 0.0605784 DUDX -8317.61 -122.757 1911.16 PRESSURE: 699 -4758.1 -165.577 -115.174 -165.577 -4831.91 27.172 -115.174 27.172 -4482.57 GPRESSURE: 699 -4780.89 -160.648 -114.899 -164.414 -4861.19 27.4737 -111.679 29.7116 -4475.81 ENERGY: 699 2425.6065 3583.7073 5723.4040 11.6435 -86950.9686 1034.7720 0.0000 0.0000 0.0000 -74171.8353 0.0000 -74171.8353 -74171.8353 0.0000 -4690.8614 -4705.9650 329585.6008 -4690.8614 -4705.9650 LINE MINIMIZER BRACKET: DX 0.000265464 6.58284e-06 DU -1.11177 0.00428972 DUDX -8317.61 -122.757 80.494 PRESSURE: 700 -4758.15 -165.569 -115.167 -165.569 -4832.05 27.1986 -115.167 27.1986 -4482.7 GPRESSURE: 700 -4780.78 -160.629 -114.922 -164.391 -4861.14 27.5029 -111.692 29.7431 -4475.78 TIMING: 700 CPU: 293.719, 0.379962/step Wall: 293.719, 0.379962/step, 0.348298 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 2425.6095 3583.6447 5723.4103 11.6422 -86950.9118 1034.7662 0.0000 0.0000 0.0000 -74171.8389 0.0000 -74171.8389 -74171.8389 0.0000 -4690.9654 -4705.9002 329585.6008 -4690.9654 -4705.9002 LINE MINIMIZER BRACKET: DX 0.000265464 6.58284e-07 DU -1.11177 0.000716152 DUDX -8317.61 -122.757 -102.441 PRESSURE: 701 -4758.16 -165.569 -115.168 -165.569 -4832.06 27.2006 -115.168 27.2006 -4482.72 GPRESSURE: 701 -4780.77 -160.629 -114.926 -164.39 -4861.14 27.5051 -111.695 29.7454 -4475.78 ENERGY: 701 2425.6098 3583.6378 5723.4111 11.6420 -86950.9059 1034.7656 0.0000 0.0000 0.0000 -74171.8396 0.0000 -74171.8396 -74171.8396 0.0000 -4690.9773 -4705.8932 329585.6008 -4690.9773 -4705.8932 LINE MINIMIZER REDUCING GRADIENT FROM 32824.9 TO 32.8249 PRESSURE: 702 -4752.49 -166.811 -113.985 -166.811 -4817.12 23.4928 -113.985 23.4928 -4473.77 GPRESSURE: 702 -4781.79 -162.184 -111.367 -166.523 -4852.54 24.6175 -110.969 26.7367 -4482.14 ENERGY: 702 2417.6661 3584.4599 5722.8207 11.6254 -86955.2677 1034.5675 0.0000 0.0000 0.0000 -74184.1283 0.0000 -74184.1283 -74184.1283 0.0000 -4681.1259 -4705.4878 329585.6008 -4681.1259 -4705.4878 PRESSURE: 703 -4749.25 -168.006 -112.743 -168.006 -4804.96 19.6837 -112.743 19.6837 -4468.06 GPRESSURE: 703 -4782.97 -163.767 -107.854 -168.701 -4844.38 21.7371 -110.272 23.7396 -4489.47 ENERGY: 703 2413.8451 3587.0289 5722.3294 11.6919 -86959.8804 1034.7343 0.0000 0.0000 0.0000 -74190.2507 0.0000 -74190.2507 -74190.2507 0.0000 -4674.0901 -4705.6083 329585.6008 -4674.0901 -4705.6083 PRESSURE: 704 -4749.76 -169.833 -109.922 -169.833 -4788.72 11.758 -109.922 11.758 -4466.27 GPRESSURE: 704 -4785.6 -166.623 -100.793 -172.748 -4829.15 16.002 -108.781 17.7549 -4506.92 ENERGY: 704 2418.5867 3597.4047 5721.6458 12.0870 -86969.7044 1036.2048 0.0000 0.0000 0.0000 -74183.7752 0.0000 -74183.7752 -74183.7752 0.0000 -4668.2506 -4707.2226 329585.6008 -4668.2506 -4707.2226 LINE MINIMIZER BRACKET: DX 0.000473399 0.000946797 DU -6.12244 6.47544 DUDX -19635.3 -6413.51 20149.9 PRESSURE: 705 -4748.64 -168.513 -112.111 -168.513 -4800.1 17.8449 -112.111 17.8449 -4466.51 GPRESSURE: 705 -4783.7 -164.494 -106.158 -169.715 -4840.63 20.3873 -109.931 22.3307 -4493.41 ENERGY: 705 2413.4773 3588.8992 5722.1273 11.7549 -86962.2500 1034.9492 0.0000 0.0000 0.0000 -74191.0421 0.0000 -74191.0421 -74191.0421 0.0000 -4671.7495 -4705.9130 329585.6008 -4671.7495 -4705.9130 LINE MINIMIZER BRACKET: DX 0.000229095 0.000717703 DU -0.791427 7.26687 DUDX -6413.51 -1.76943 20149.9 LINE MINIMIZER REDUCING GRADIENT FROM 43991.3 TO 43.9913 PRESSURE: 706 -4777.33 -167.609 -111.96 -167.609 -4837.48 17.646 -111.96 17.646 -4481.17 GPRESSURE: 706 -4796.87 -163.068 -104.079 -168.298 -4861.79 24.3349 -109.28 24.6602 -4504.44 ENERGY: 706 2412.4741 3590.6217 5721.6010 11.7882 -86977.7728 1035.8966 0.0000 0.0000 0.0000 -74205.3911 0.0000 -74205.3911 -74205.3911 0.0000 -4698.6585 -4721.0352 329585.6008 -4698.6585 -4721.0352 PRESSURE: 707 -4809.15 -166.622 -111.908 -166.622 -4878.24 17.5987 -111.908 17.5987 -4499.3 GPRESSURE: 707 -4810.19 -161.611 -102.177 -166.85 -4883.24 28.5277 -108.796 27.2116 -4516.04 ENERGY: 707 2415.6997 3594.0205 5721.1641 11.9286 -86993.5248 1037.3089 0.0000 0.0000 0.0000 -74213.4029 0.0000 -74213.4029 -74213.4029 0.0000 -4728.8974 -4736.4906 329585.6008 -4728.8974 -4736.4906 PRESSURE: 708 -4882.12 -164.688 -111.357 -164.688 -4969.57 17.4528 -111.357 17.4528 -4545.59 GPRESSURE: 708 -4837.11 -158.9 -98.1333 -164.184 -4926.65 37.1312 -107.564 32.4967 -4540.6 ENERGY: 708 2434.8945 3605.8336 5720.5574 12.5140 -87025.5225 1041.5864 0.0000 0.0000 0.0000 -74210.1366 0.0000 -74210.1366 -74210.1366 0.0000 -4799.0915 -4768.1206 329585.6008 -4799.0915 -4768.1206 LINE MINIMIZER BRACKET: DX 0.000398107 0.000796215 DU -8.01182 3.26632 DUDX -28063.4 -12088.2 20043.4 PRESSURE: 709 -4834.95 -165.93 -111.661 -165.93 -4910.74 17.5431 -111.661 17.5431 -4514.95 GPRESSURE: 709 -4820.2 -160.603 -100.595 -165.859 -4899.3 31.6985 -108.268 29.1488 -4524.93 ENERGY: 709 2420.8734 3597.6491 5720.8962 12.1007 -87005.3551 1038.6750 0.0000 0.0000 0.0000 -74215.1608 0.0000 -74215.1608 -74215.1608 0.0000 -4753.5453 -4748.1448 329585.6008 -4753.5453 -4748.1448 LINE MINIMIZER BRACKET: DX 0.000297236 0.000498979 DU -1.7579 5.02422 DUDX -12088.2 -123.846 20043.4 PRESSURE: 710 -4839.44 -165.807 -111.638 -165.807 -4916.38 17.5359 -111.638 17.5359 -4517.81 GPRESSURE: 710 -4821.88 -160.433 -100.351 -165.691 -4902.01 32.2385 -108.201 29.4816 -4526.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2421.9742 3598.3496 5720.8561 12.1350 -87007.3653 1038.9309 0.0000 0.0000 0.0000 -74215.1195 0.0000 -74215.1195 -74215.1195 0.0000 -4757.8777 -4750.1320 329585.6008 -4757.8777 -4750.1320 LINE MINIMIZER BRACKET: DX 0.000297236 4.98979e-05 DU -1.7579 0.0413156 DUDX -12088.2 -123.846 1888.26 PRESSURE: 711 -4835.39 -165.92 -111.663 -165.92 -4911.3 17.5641 -111.663 17.5641 -4515.23 GPRESSURE: 711 -4820.36 -160.589 -100.575 -165.844 -4899.57 31.7738 -108.266 29.2032 -4525.09 ENERGY: 711 2420.9804 3597.7180 5720.8921 12.1040 -87005.5539 1038.7002 0.0000 0.0000 0.0000 -74215.1591 0.0000 -74215.1591 -74215.1591 0.0000 -4753.9737 -4748.3408 329585.6008 -4753.9737 -4748.3408 LINE MINIMIZER BRACKET: DX 0.000297236 4.98979e-06 DU -1.7579 0.00167464 DUDX -12088.2 -123.846 77.224 PRESSURE: 712 -4835.02 -165.931 -111.66 -165.931 -4910.81 17.5458 -111.66 17.5458 -4514.99 GPRESSURE: 712 -4820.23 -160.604 -100.591 -165.86 -4899.34 31.7086 -108.266 29.1563 -4524.96 ENERGY: 712 2420.8878 3597.6584 5720.8956 12.1011 -87005.3852 1038.6784 0.0000 0.0000 0.0000 -74215.1639 0.0000 -74215.1639 -74215.1639 0.0000 -4753.6068 -4748.1754 329585.6008 -4753.6068 -4748.1754 LINE MINIMIZER BRACKET: DX 6.72492e-07 4.3173e-06 DU -0.00311409 0.00478873 DUDX -123.846 -96.749 77.224 PRESSURE: 713 -4835.05 -165.927 -111.659 -165.927 -4910.87 17.5493 -111.659 17.5493 -4515.01 GPRESSURE: 713 -4820.24 -160.599 -100.588 -165.855 -4899.36 31.7166 -108.264 29.1627 -4524.97 ENERGY: 713 2420.8970 3597.6643 5720.8953 12.1014 -87005.4003 1038.6806 0.0000 0.0000 0.0000 -74215.1617 0.0000 -74215.1617 -74215.1617 0.0000 -4753.6414 -4748.1898 329585.6008 -4753.6414 -4748.1898 LINE MINIMIZER BRACKET: DX 6.72492e-07 4.3173e-07 DU -0.00311409 0.00217036 DUDX -123.846 -96.749 -79.3863 PRESSURE: 714 -4835.02 -165.931 -111.66 -165.931 -4910.81 17.5458 -111.66 17.5458 -4514.99 GPRESSURE: 714 -4820.23 -160.604 -100.591 -165.86 -4899.34 31.7086 -108.266 29.1563 -4524.96 ENERGY: 714 2420.8878 3597.6584 5720.8956 12.1011 -87005.3852 1038.6784 0.0000 0.0000 0.0000 -74215.1639 0.0000 -74215.1639 -74215.1639 0.0000 -4753.6068 -4748.1754 329585.6008 -4753.6068 -4748.1754 LINE MINIMIZER REDUCING GRADIENT FROM 38927.6 TO 38.9276 PRESSURE: 715 -4855 -161.3 -113.924 -161.3 -4923.09 11.3929 -113.924 11.3929 -4530.6 GPRESSURE: 715 -4825.07 -156.361 -104.595 -159.281 -4899.44 28.2499 -110.675 24.1656 -4524.41 ENERGY: 715 2424.2316 3596.1530 5720.3250 11.8638 -87020.4516 1038.8499 0.0000 0.0000 0.0000 -74229.0284 0.0000 -74229.0284 -74229.0284 0.0000 -4769.5656 -4749.6372 329585.6008 -4769.5656 -4749.6372 PRESSURE: 716 -4877.7 -156.734 -115.99 -156.734 -4938.59 5.23938 -115.99 5.23938 -4548.96 GPRESSURE: 716 -4829.98 -152.272 -108.442 -152.843 -4900.05 24.911 -112.92 19.2883 -4523.96 ENERGY: 716 2430.7462 3596.0191 5719.8234 11.6820 -87035.7360 1039.4434 0.0000 0.0000 0.0000 -74238.0219 0.0000 -74238.0219 -74238.0219 0.0000 -4788.4157 -4751.3314 329585.6008 -4788.4157 -4751.3314 PRESSURE: 717 -4931.52 -147.38 -120.013 -147.38 -4978.8 -7.04154 -120.013 -7.04154 -4593.69 GPRESSURE: 717 -4840.32 -144.086 -116.173 -139.947 -4902.38 18.6284 -117.397 9.9102 -4523.18 ENERGY: 717 2453.2987 3599.8520 5719.0282 11.4835 -87066.8897 1041.9414 0.0000 0.0000 0.0000 -74241.2858 0.0000 -74241.2858 -74241.2858 0.0000 -4834.6706 -4755.2932 329585.6008 -4834.6706 -4755.2932 PRESSURE: 718 -5071.31 -127.449 -127.041 -127.449 -5095.76 -32.0944 -127.041 -32.0944 -4715.42 GPRESSURE: 718 -4861.48 -127.451 -131.114 -113.775 -4910.99 6.99998 -125.606 -7.89191 -4522.13 ENERGY: 718 2536.7131 3623.8204 5718.2721 11.7362 -87131.3030 1052.5497 0.0000 0.0000 0.0000 -74188.2115 0.0000 -74188.2115 -74188.2115 0.0000 -4960.8296 -4764.8673 329585.6008 -4960.8296 -4764.8673 LINE MINIMIZER BRACKET: DX 0.000840248 0.0016805 DU -3.26387 53.0743 DUDX -15581.4 7875.05 55382.2 PRESSURE: 719 -4912.25 -150.54 -118.697 -150.54 -4964 -2.92713 -118.697 -2.92713 -4577.53 GPRESSURE: 719 -4836.78 -146.821 -113.596 -144.261 -4901.47 20.6805 -115.915 12.9994 -4523.43 ENERGY: 719 2444.3315 3597.9609 5719.2635 11.5256 -87056.3796 1040.9062 0.0000 0.0000 0.0000 -74242.3918 0.0000 -74242.3918 -74242.3918 0.0000 -4817.9253 -4753.8940 329585.6008 -4817.9253 -4753.8940 LINE MINIMIZER BRACKET: DX 0.0005589 0.000281348 DU -4.36987 1.106 DUDX -15581.4 4.44175 7875.05 LINE MINIMIZER REDUCING GRADIENT FROM 45234.1 TO 45.2341 PRESSURE: 720 -4912.31 -155.545 -118.028 -155.545 -4968.37 7.09787 -118.028 7.09787 -4582.3 GPRESSURE: 720 -4854.52 -155.237 -118.972 -149.613 -4925.84 26.0224 -118.793 18.8739 -4543.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2436.6663 3591.4554 5718.0357 11.3327 -87064.1837 1042.1687 0.0000 0.0000 0.0000 -74264.5248 0.0000 -74264.5248 -74264.5248 0.0000 -4820.9929 -4774.6123 329585.6008 -4820.9929 -4774.6123 PRESSURE: 721 -4925.13 -160.219 -116.509 -160.219 -4986.83 16.4083 -116.509 16.4083 -4599.95 GPRESSURE: 721 -4873.37 -163.667 -123.904 -154.932 -4951.99 31.0406 -121.099 24.4321 -4564.62 ENERGY: 721 2446.2101 3590.7416 5717.1056 11.4605 -87072.8071 1045.4144 0.0000 0.0000 0.0000 -74261.8749 0.0000 -74261.8749 -74261.8749 0.0000 -4837.3023 -4796.6610 329585.6008 -4837.3023 -4796.6610 LINE MINIMIZER BRACKET: DX 0.000761268 0.000761268 DU -22.133 2.64989 DUDX -45234.1 -12860 19816.9 PRESSURE: 722 -4915.83 -157.398 -117.531 -157.398 -4973.91 10.8353 -117.531 10.8353 -4587.68 GPRESSURE: 722 -4861.8 -158.526 -120.97 -151.683 -4935.88 28.0274 -119.767 21.0885 -4551.64 ENERGY: 722 2438.3638 3590.4826 5717.6342 11.3437 -87067.4539 1043.2024 0.0000 0.0000 0.0000 -74266.4271 0.0000 -74266.4271 -74266.4271 0.0000 -4825.8062 -4783.1062 329585.6008 -4825.8062 -4783.1062 LINE MINIMIZER BRACKET: DX 0.000299552 0.000461716 DU -1.90231 4.5522 DUDX -12860 -43.2188 19816.9 LINE MINIMIZER REDUCING GRADIENT FROM 50798.1 TO 50.7981 PRESSURE: 723 -4882.37 -157.915 -118.638 -157.915 -4937.87 13.5587 -118.638 13.5587 -4551.55 GPRESSURE: 723 -4848.43 -160.005 -124.106 -153.371 -4916.13 28.0238 -122.331 20.1984 -4537.85 ENERGY: 723 2430.2040 3583.0332 5716.8206 11.4232 -87066.4598 1043.8252 0.0000 0.0000 0.0000 -74281.1536 0.0000 -74281.1536 -74281.1536 0.0000 -4790.5962 -4767.4701 329585.6008 -4790.5962 -4767.4701 PRESSURE: 724 -4852.44 -158.392 -119.732 -158.392 -4905.75 16.2443 -119.732 16.2443 -4519.11 GPRESSURE: 724 -4835.25 -161.577 -127.365 -155.151 -4896.84 28.1303 -124.998 19.4072 -4524.5 ENERGY: 724 2426.6963 3577.1626 5716.0867 11.6110 -87065.7191 1044.9951 0.0000 0.0000 0.0000 -74289.1674 0.0000 -74289.1674 -74289.1674 0.0000 -4759.1016 -4752.1969 329585.6008 -4759.1016 -4752.1969 PRESSURE: 725 -4802.83 -158.965 -121.577 -158.965 -4853.02 21.5113 -121.577 21.5113 -4465.08 GPRESSURE: 725 -4809.18 -164.768 -133.949 -158.752 -4859.31 28.6616 -130.307 18.1183 -4498.82 ENERGY: 725 2433.6477 3570.1502 5714.8566 12.2988 -87064.8177 1049.0566 0.0000 0.0000 0.0000 -74284.8078 0.0000 -74284.8078 -74284.8078 0.0000 -4706.9769 -4722.4367 329585.6008 -4706.9769 -4722.4367 LINE MINIMIZER BRACKET: DX 0.000355926 0.000711851 DU -8.01381 4.35961 DUDX -31925.6 -13016 24980.6 PRESSURE: 726 -4834.02 -158.637 -120.414 -158.637 -4886.08 18.0365 -120.414 18.0365 -4499.11 GPRESSURE: 726 -4826.32 -162.648 -129.597 -156.362 -4883.91 28.2505 -126.804 18.9082 -4515.61 ENERGY: 726 2426.9689 3574.0713 5715.6330 11.7990 -87065.3086 1046.1132 0.0000 0.0000 0.0000 -74290.7233 0.0000 -74290.7233 -74290.7233 0.0000 -4739.7379 -4741.9475 329585.6008 -4739.7379 -4741.9475 LINE MINIMIZER BRACKET: DX 0.00024204 0.000469811 DU -1.55589 5.9155 DUDX -13016 -127.699 24980.6 PRESSURE: 727 -4830.65 -158.683 -120.54 -158.683 -4882.48 18.394 -120.54 18.394 -4495.41 GPRESSURE: 727 -4824.61 -162.863 -130.032 -156.602 -4881.42 28.2927 -127.156 18.8271 -4513.9 ENERGY: 727 2427.2714 3573.5557 5715.5492 11.8410 -87065.2450 1046.3612 0.0000 0.0000 0.0000 -74290.6666 0.0000 -74290.6666 -74290.6666 0.0000 -4736.1798 -4739.9784 329585.6008 -4736.1798 -4739.9784 LINE MINIMIZER BRACKET: DX 0.00024204 4.69811e-05 DU -1.55589 0.0566476 DUDX -13016 -127.699 2377.09 PRESSURE: 728 -4833.68 -158.644 -120.424 -158.644 -4885.71 18.0623 -120.424 18.0623 -4498.73 GPRESSURE: 728 -4826.14 -162.672 -129.638 -156.388 -4883.65 28.2442 -126.837 18.8903 -4515.44 ENERGY: 728 2426.9955 3574.0185 5715.6245 11.8031 -87065.2956 1046.1376 0.0000 0.0000 0.0000 -74290.7164 0.0000 -74290.7164 -74290.7164 0.0000 -4739.3715 -4741.7428 329585.6008 -4739.3715 -4741.7428 LINE MINIMIZER BRACKET: DX 0.00024204 4.69811e-06 DU -1.55589 0.00685621 DUDX -13016 -127.699 122.822 PRESSURE: 729 -4833.99 -158.636 -120.414 -158.636 -4886.04 18.0413 -120.414 18.0413 -4499.07 GPRESSURE: 729 -4826.3 -162.649 -129.6 -156.363 -4883.88 28.2522 -126.807 18.9086 -4515.6 ENERGY: 729 2426.9715 3574.0660 5715.6321 11.7994 -87065.3069 1046.1157 0.0000 0.0000 0.0000 -74290.7222 0.0000 -74290.7222 -74290.7222 0.0000 -4739.7007 -4741.9265 329585.6008 -4739.7007 -4741.9265 LINE MINIMIZER BRACKET: DX 0.00024204 4.69811e-07 DU -1.55589 0.00103119 DUDX -13016 -127.699 -102.663 PRESSURE: 730 -4834.02 -158.637 -120.414 -158.637 -4886.08 18.0365 -120.414 18.0365 -4499.11 GPRESSURE: 730 -4826.32 -162.648 -129.597 -156.362 -4883.91 28.2505 -126.804 18.9082 -4515.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2426.9689 3574.0713 5715.6330 11.7990 -87065.3086 1046.1132 0.0000 0.0000 0.0000 -74290.7233 0.0000 -74290.7233 -74290.7233 0.0000 -4739.7379 -4741.9475 329585.6008 -4739.7379 -4741.9475 LINE MINIMIZER REDUCING GRADIENT FROM 42572.1 TO 42.5721 PRESSURE: 731 -4833.3 -159.417 -123.245 -159.417 -4887.01 20.2401 -123.245 20.2401 -4501.31 GPRESSURE: 731 -4826.2 -163.022 -132.397 -156.974 -4882.55 29.7027 -128.795 19.0553 -4513.13 ENERGY: 731 2427.1037 3569.7959 5714.9086 12.0117 -87075.8328 1047.3292 0.0000 0.0000 0.0000 -74304.6837 0.0000 -74304.6837 -74304.6837 0.0000 -4740.5411 -4740.6278 329585.6008 -4740.5411 -4740.6278 PRESSURE: 732 -4835.28 -160.208 -125.921 -160.208 -4891.16 22.3574 -125.921 22.3574 -4506.43 GPRESSURE: 732 -4826.04 -163.419 -135.132 -157.612 -4881.54 31.1461 -130.71 19.1868 -4510.87 ENERGY: 732 2430.1932 3566.8014 5714.2451 12.2968 -87086.5658 1049.0133 0.0000 0.0000 0.0000 -74314.0160 0.0000 -74314.0160 -74314.0160 0.0000 -4744.2904 -4739.4823 329585.6008 -4744.2904 -4739.4823 PRESSURE: 733 -4847.49 -161.652 -131.117 -161.652 -4908.97 26.6028 -131.117 26.6028 -4525.62 GPRESSURE: 733 -4825.77 -164.152 -140.704 -158.831 -4880.41 34.2532 -134.622 19.6779 -4507.17 ENERGY: 733 2445.2448 3564.6678 5713.1028 13.0834 -87108.7586 1053.8431 0.0000 0.0000 0.0000 -74318.8167 0.0000 -74318.8167 -74318.8167 0.0000 -4760.6942 -4737.7824 329585.6008 -4760.6942 -4737.7824 PRESSURE: 734 -4905.25 -164.042 -140.712 -164.042 -4982.01 35.0327 -140.712 35.0327 -4598.34 GPRESSURE: 734 -4825.71 -165.577 -152.034 -161.153 -4881.01 41.2614 -142.556 21.3631 -4501.41 ENERGY: 734 2511.0987 3575.9127 5711.5672 15.5198 -87155.8940 1069.8232 0.0000 0.0000 0.0000 -74271.9725 0.0000 -74271.9725 -74271.9725 0.0000 -4828.5334 -4736.0421 329585.6008 -4828.5334 -4736.0421 LINE MINIMIZER BRACKET: DX 0.000767195 0.00153439 DU -4.80068 46.8442 DUDX -18458.1 5874.72 55618.5 PRESSURE: 735 -4843.54 -161.319 -129.843 -161.319 -4903.45 25.5713 -129.843 25.5713 -4519.91 GPRESSURE: 735 -4825.85 -163.984 -139.309 -158.54 -4880.53 33.4676 -133.635 19.5318 -4508 ENERGY: 735 2440.5136 3564.7117 5713.3567 12.8665 -87103.2936 1052.4902 0.0000 0.0000 0.0000 -74319.3549 0.0000 -74319.3549 -74319.3549 0.0000 -4755.6340 -4738.1239 329585.6008 -4755.6340 -4738.1239 LINE MINIMIZER BRACKET: DX 0.000581447 0.000185748 DU -5.3389 0.538221 DUDX -18458.1 -43.3953 5874.72 PRESSURE: 736 -4843.9 -161.349 -129.972 -161.349 -4903.98 25.6768 -129.972 25.6768 -4520.47 GPRESSURE: 736 -4825.83 -163.998 -139.448 -158.568 -4880.52 33.5481 -133.736 19.5493 -4507.94 ENERGY: 736 2440.9555 3564.6937 5713.3306 12.8874 -87103.8450 1052.6202 0.0000 0.0000 0.0000 -74319.3576 0.0000 -74319.3576 -74319.3576 0.0000 -4756.1177 -4738.0975 329585.6008 -4756.1177 -4738.0975 LINE MINIMIZER BRACKET: DX 1.85748e-05 0.000167173 DU -0.00273986 0.540961 DUDX -43.3953 547.667 5874.72 PRESSURE: 737 -4843.76 -161.331 -129.918 -161.331 -4903.77 25.6369 -129.918 25.6369 -4520.25 GPRESSURE: 737 -4825.84 -163.987 -139.391 -158.551 -4880.52 33.5181 -133.692 19.5437 -4507.96 ENERGY: 737 2440.7806 3564.7004 5713.3409 12.8792 -87103.6262 1052.5688 0.0000 0.0000 0.0000 -74319.3563 0.0000 -74319.3563 -74319.3563 0.0000 -4755.9245 -4738.1058 329585.6008 -4755.9245 -4738.1058 LINE MINIMIZER BRACKET: DX 7.31677e-06 0.000167173 DU -0.00134441 0.540961 DUDX 314.82 547.667 5874.72 PRESSURE: 738 -4843.9 -161.349 -129.972 -161.349 -4903.98 25.6768 -129.972 25.6768 -4520.47 GPRESSURE: 738 -4825.83 -163.998 -139.448 -158.568 -4880.52 33.5481 -133.736 19.5493 -4507.94 ENERGY: 738 2440.9555 3564.6937 5713.3306 12.8874 -87103.8450 1052.6202 0.0000 0.0000 0.0000 -74319.3576 0.0000 -74319.3576 -74319.3576 0.0000 -4756.1177 -4738.0975 329585.6008 -4756.1177 -4738.0975 LINE MINIMIZER REDUCING GRADIENT FROM 42400.9 TO 42.4009 PRESSURE: 739 -4857.45 -162.018 -124.898 -162.018 -4904.72 40.5105 -124.898 40.5105 -4563.16 GPRESSURE: 739 -4823.14 -168.489 -131.978 -162.237 -4873.02 42.3673 -124.197 31.1386 -4520.47 ENERGY: 739 2446.9919 3562.5569 5712.2461 12.7379 -87132.2758 1055.9419 0.0000 0.0000 0.0000 -74341.8012 0.0000 -74341.8012 -74341.8012 0.0000 -4775.1109 -4738.8794 329585.6008 -4775.1109 -4738.8794 PRESSURE: 740 -4882.08 -162.321 -119.65 -162.321 -4917.42 55.4416 -119.65 55.4416 -4617.64 GPRESSURE: 740 -4820.72 -173.018 -124.558 -165.905 -4866.37 51.4263 -114.723 42.9503 -4534.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2465.1369 3565.2452 5711.4356 12.9121 -87161.6053 1061.1462 0.0000 0.0000 0.0000 -74345.7293 0.0000 -74345.7293 -74345.7293 0.0000 -4805.7142 -4740.4002 329585.6008 -4805.7142 -4740.4002 PRESSURE: 741 -4964.04 -161.521 -108.581 -161.521 -4977.23 85.2589 -108.581 85.2589 -4762.12 GPRESSURE: 741 -4816.19 -181.925 -109.646 -172.994 -4854.1 69.9208 -95.7718 66.8803 -4564.56 ENERGY: 741 2538.1862 3585.1219 5710.6289 14.2713 -87222.8309 1077.7621 0.0000 0.0000 0.0000 -74296.8605 0.0000 -74296.8605 -74296.8605 0.0000 -4901.1292 -4744.9507 329585.6008 -4901.1292 -4744.9507 LINE MINIMIZER BRACKET: DX 0.000746112 0.00149222 DU -3.92815 48.8688 DUDX -17658.3 7361.92 58635.5 PRESSURE: 742 -4873.8 -162.268 -121.209 -162.268 -4912.48 51.1052 -121.209 51.1052 -4600.48 GPRESSURE: 742 -4821.44 -171.692 -126.731 -164.832 -4868.22 48.7864 -117.488 39.5129 -4529.96 ENERGY: 742 2458.5922 3563.9629 5711.6437 12.8273 -87152.9503 1059.4272 0.0000 0.0000 0.0000 -74346.4971 0.0000 -74346.4971 -74346.4971 0.0000 -4795.5856 -4739.8720 329585.6008 -4795.5856 -4739.8720 LINE MINIMIZER BRACKET: DX 0.000528605 0.000217507 DU -4.69592 0.767768 DUDX -17658.3 33.7499 7361.92 LINE MINIMIZER REDUCING GRADIENT FROM 42384 TO 42.384 PRESSURE: 743 -4858.99 -164.479 -120.419 -164.479 -4904.07 49.8853 -120.419 49.8853 -4558.33 GPRESSURE: 743 -4827.48 -173.081 -125.436 -167.579 -4886.34 47.3389 -114.077 39.2668 -4516.06 ENERGY: 743 2448.6168 3562.9152 5710.5833 12.2829 -87165.8416 1063.8571 0.0000 0.0000 0.0000 -74367.5864 0.0000 -74367.5864 -74367.5864 0.0000 -4773.7955 -4743.2943 329585.6008 -4773.7955 -4743.2943 PRESSURE: 744 -4854.35 -167.052 -118.971 -167.052 -4907.82 48.2954 -118.971 48.2954 -4528.58 GPRESSURE: 744 -4833.48 -175.042 -123.663 -170.9 -4905.59 45.6782 -110.128 38.772 -4503.97 ENERGY: 744 2452.3404 3567.1700 5709.8520 12.1462 -87179.4487 1070.0788 0.0000 0.0000 0.0000 -74367.8613 0.0000 -74367.8613 -74367.8613 0.0000 -4763.5821 -4747.6816 329585.6008 -4763.5821 -4747.6816 PRESSURE: 745 -4874.61 -172.793 -114.795 -172.793 -4952.22 44.091 -114.795 44.091 -4506.52 GPRESSURE: 745 -4844.31 -180.184 -119.217 -178.809 -4947.86 41.6972 -101.192 37.0359 -4485.17 ENERGY: 745 2501.2561 3591.5146 5709.3257 12.9512 -87209.1639 1088.4944 0.0000 0.0000 0.0000 -74305.6218 0.0000 -74305.6218 -74305.6218 0.0000 -4777.7822 -4759.1121 329585.6008 -4777.7822 -4759.1121 LINE MINIMIZER BRACKET: DX 0.000738808 0.00147762 DU -0.274911 62.2395 DUDX -14418.7 13714 70854.5 PRESSURE: 746 -4855.36 -165.736 -119.738 -165.736 -4904.44 49.0802 -119.738 49.0802 -4541.48 GPRESSURE: 746 -4830.59 -173.993 -124.571 -169.193 -4896.04 46.4755 -112.093 39.0088 -4509.6 ENERGY: 746 2448.8123 3564.4375 5710.1676 12.1643 -87172.7178 1066.8179 0.0000 0.0000 0.0000 -74370.3181 0.0000 -74370.3181 -74370.3181 0.0000 -4767.0944 -4745.4117 329585.6008 -4767.0944 -4745.4117 LINE MINIMIZER BRACKET: DX 0.000379162 0.000359646 DU -2.73176 2.45685 DUDX -14418.7 -7.34621 13714 LINE MINIMIZER REDUCING GRADIENT FROM 45076.4 TO 45.0764 PRESSURE: 747 -4839.79 -166.457 -128.816 -166.457 -4901.52 48.8078 -128.816 48.8078 -4537.01 GPRESSURE: 747 -4839.26 -168.297 -133.464 -165.452 -4915.48 51.313 -122.502 44.1848 -4532.71 ENERGY: 747 2434.1000 3568.1929 5709.1919 11.9269 -87186.3897 1072.3364 0.0000 0.0000 0.0000 -74390.6415 0.0000 -74390.6415 -74390.6415 0.0000 -4759.4423 -4762.4820 329585.6008 -4759.4423 -4762.4820 PRESSURE: 748 -4835.51 -166.956 -138.017 -166.956 -4911.01 48.3721 -138.017 48.3721 -4546.07 GPRESSURE: 748 -4848.1 -162.641 -142.712 -161.77 -4935.75 56.1171 -133.3 49.2286 -4557.68 ENERGY: 748 2434.9998 3577.8232 5708.5005 11.9828 -87200.7811 1079.7896 0.0000 0.0000 0.0000 -74387.6853 0.0000 -74387.6853 -74387.6853 0.0000 -4764.1979 -4780.5105 329585.6008 -4764.1979 -4780.5105 LINE MINIMIZER BRACKET: DX 0.000705738 0.000705738 DU -20.3234 2.95622 DUDX -45076.4 -12327.1 20711.1 PRESSURE: 749 -4836.89 -166.71 -132.294 -166.71 -4903.68 48.6426 -132.294 48.6426 -4538.86 GPRESSURE: 749 -4842.56 -166.215 -136.935 -164.11 -4923.02 53.085 -126.549 46.0633 -4541.86 ENERGY: 749 2432.6084 3571.0993 5708.9009 11.9120 -87191.7081 1074.8833 0.0000 0.0000 0.0000 -74392.3043 0.0000 -74392.3043 -74392.3043 0.0000 -4759.8106 -4769.1431 329585.6008 -4759.8106 -4769.1431 LINE MINIMIZER BRACKET: DX 0.000263373 0.000442365 DU -1.66277 4.61899 DUDX -12327.1 -36.845 20711.1 LINE MINIMIZER REDUCING GRADIENT FROM 38931.1 TO 38.9311 PRESSURE: 750 -4851.73 -170.703 -132.547 -170.703 -4910.75 46.6459 -132.547 46.6459 -4547.29 GPRESSURE: 750 -4851.36 -168.682 -136.863 -167.257 -4922.61 52.4101 -127.125 46.5037 -4545.85 TIMING: 750 CPU: 312.863, 0.382871/step Wall: 312.863, 0.382871/step, 0.345647 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 2432.2257 3573.8797 5708.2283 11.6893 -87207.9458 1076.9059 0.0000 0.0000 0.0000 -74405.0170 0.0000 -74405.0170 -74405.0170 0.0000 -4769.9253 -4773.2719 329585.6008 -4769.9253 -4773.2719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 WRITING COORDINATES TO DCD FILE AT STEP 750 WRITING COORDINATES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART COORDINATES The last position output (seq=750) takes 0.004 seconds, 2570.734 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=750) takes 0.004 seconds, 2570.734 MB of memory in use PRESSURE: 751 -4868.94 -174.652 -132.927 -174.652 -4920.7 44.7046 -132.927 44.7046 -4558.2 GPRESSURE: 751 -4860.12 -171.199 -136.953 -170.46 -4922.52 51.7775 -127.889 46.9938 -4549.85 ENERGY: 751 2434.0509 3577.7205 5707.6194 11.5694 -87224.3393 1079.3267 0.0000 0.0000 0.0000 -74414.0525 0.0000 -74414.0525 -74414.0525 0.0000 -4782.6125 -4777.4961 329585.6008 -4782.6125 -4777.4961 PRESSURE: 752 -4910.75 -182.36 -133.647 -182.36 -4948.38 40.5218 -133.647 40.5218 -4587.71 GPRESSURE: 752 -4877.78 -176.352 -137.19 -176.98 -4922.47 50.1715 -129.551 47.6392 -4558.16 ENERGY: 752 2444.3153 3588.5823 5706.5943 11.6334 -87257.5623 1085.4236 0.0000 0.0000 0.0000 -74421.0135 0.0000 -74421.0135 -74421.0135 0.0000 -4815.6127 -4786.1359 329585.6008 -4815.6127 -4786.1359 PRESSURE: 753 -5023.38 -197.015 -135.106 -197.015 -5036.24 31.4247 -135.106 31.4247 -4677.32 GPRESSURE: 753 -4913.11 -187.032 -137.946 -190.433 -4924.13 45.9781 -133.503 47.9703 -4575.5 ENERGY: 753 2491.3569 3623.0193 5705.3238 12.9442 -87326.2992 1103.1392 0.0000 0.0000 0.0000 -74390.5159 0.0000 -74390.5159 -74390.5159 0.0000 -4912.3148 -4804.2467 329585.6008 -4912.3148 -4804.2467 LINE MINIMIZER BRACKET: DX 0.000748233 0.00149647 DU -6.96106 30.4977 DUDX -19309.1 449.47 40678 PRESSURE: 754 -4906.18 -181.588 -133.562 -181.588 -4945.12 40.9663 -133.562 40.9663 -4584.3 GPRESSURE: 754 -4876.06 -175.818 -137.151 -176.311 -4922.45 50.3615 -129.364 47.6045 -4557.32 ENERGY: 754 2442.8920 3587.3053 5706.6852 11.6089 -87254.2248 1084.7358 0.0000 0.0000 0.0000 -74420.9975 0.0000 -74420.9975 -74420.9975 0.0000 -4811.8703 -4785.2765 329585.6008 -4811.8703 -4785.2765 LINE MINIMIZER BRACKET: DX 7.48233e-05 0.00149647 DU -0.0160375 30.4977 DUDX -1534.26 449.47 40678 PRESSURE: 755 -4909.19 -182.097 -133.633 -182.097 -4947.25 40.6696 -133.633 40.6696 -4586.52 GPRESSURE: 755 -4877.19 -176.168 -137.192 -176.751 -4922.45 50.234 -129.502 47.624 -4557.85 ENERGY: 755 2443.8236 3588.1452 5706.6248 11.6247 -87256.4206 1085.1887 0.0000 0.0000 0.0000 -74421.0137 0.0000 -74421.0137 -74421.0137 0.0000 -4814.3213 -4785.8322 329585.6008 -4814.3213 -4785.8322 LINE MINIMIZER BRACKET: DX 4.94915e-05 2.53317e-05 DU -0.0161796 0.000142156 DUDX -1534.26 -222.294 449.47 LINE MINIMIZER REDUCING GRADIENT FROM 43775.9 TO 43.7759 PRESSURE: 756 -4945.71 -170.739 -129.333 -170.739 -4996.21 48.4266 -129.333 48.4266 -4606.81 GPRESSURE: 756 -4895.44 -171.874 -132.274 -174.8 -4951.25 53.1893 -124.987 49.1955 -4570.2 ENERGY: 756 2445.4540 3594.9208 5705.1793 11.8387 -87289.8299 1091.4191 0.0000 0.0000 0.0000 -74441.0181 0.0000 -74441.0181 -74441.0181 0.0000 -4849.5789 -4805.6288 329585.6008 -4849.5789 -4805.6288 PRESSURE: 757 -4993.94 -158.684 -124.698 -158.684 -5057.07 55.8061 -124.698 55.8061 -4639.51 GPRESSURE: 757 -4914.54 -167.29 -127.249 -172.526 -4980.7 55.9852 -120.463 50.6309 -4583.23 ENERGY: 757 2461.3714 3606.5239 5703.9909 12.3874 -87323.9579 1099.5784 0.0000 0.0000 0.0000 -74440.1059 0.0000 -74440.1059 -74440.1059 0.0000 -4896.8382 -4826.1559 329585.6008 -4896.8382 -4826.1559 LINE MINIMIZER BRACKET: DX 0.00069382 0.00069382 DU -20.0044 0.912215 DUDX -43775.9 -13754.5 16588.7 PRESSURE: 758 -4966.35 -165.344 -127.234 -165.344 -5022.58 51.8675 -127.234 51.8675 -4620.17 GPRESSURE: 758 -4904.13 -169.835 -129.97 -173.817 -4964.69 54.5192 -122.898 49.8854 -4576.04 ENERGY: 758 2450.9420 3599.6166 5704.6049 12.0477 -87305.3452 1094.8945 0.0000 0.0000 0.0000 -74443.2394 0.0000 -74443.2394 -74443.2394 0.0000 -4869.6999 -4814.9522 329585.6008 -4869.6999 -4814.9522 LINE MINIMIZER BRACKET: DX 0.000316643 0.000377178 DU -2.22132 3.13354 DUDX -13754.5 48.2611 16588.7 PRESSURE: 759 -4964.18 -165.902 -127.444 -165.902 -5019.8 51.5188 -127.444 51.5188 -4618.7 GPRESSURE: 759 -4903.26 -170.055 -130.198 -173.931 -4963.3 54.3796 -123.105 49.8083 -4575.43 ENERGY: 759 2450.2591 3599.1018 5704.6599 12.0237 -87303.7742 1094.5285 0.0000 0.0000 0.0000 -74443.2012 0.0000 -74443.2012 -74443.2012 0.0000 -4867.5607 -4813.9979 329585.6008 -4867.5607 -4813.9979 LINE MINIMIZER BRACKET: DX 3.16643e-05 0.000377178 DU -0.0382305 3.13354 DUDX -1335.14 48.2611 16588.7 PRESSURE: 760 -4966.12 -165.4 -127.252 -165.4 -5022.31 51.83 -127.252 51.83 -4620.01 GPRESSURE: 760 -4904.04 -169.857 -129.99 -173.829 -4964.56 54.5024 -122.916 49.8753 -4575.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 2450.8723 3599.5647 5704.6104 12.0453 -87305.1852 1094.8578 0.0000 0.0000 0.0000 -74443.2348 0.0000 -74443.2348 -74443.2348 0.0000 -4869.4815 -4814.8538 329585.6008 -4869.4815 -4814.8538 LINE MINIMIZER BRACKET: DX 3.16643e-06 0.000377178 DU -0.00466957 3.13354 DUDX -90.1195 48.2611 16588.7 PRESSURE: 761 -4966.33 -165.35 -127.234 -165.35 -5022.55 51.8614 -127.234 51.8614 -4620.16 GPRESSURE: 761 -4904.12 -169.838 -129.97 -173.818 -4964.67 54.5153 -122.898 49.8818 -4576.03 ENERGY: 761 2450.9350 3599.6114 5704.6055 12.0475 -87305.3288 1094.8909 0.0000 0.0000 0.0000 -74443.2386 0.0000 -74443.2386 -74443.2386 0.0000 -4869.6775 -4814.9419 329585.6008 -4869.6775 -4814.9419 LINE MINIMIZER BRACKET: DX 3.16643e-07 0.000377178 DU -0.000858708 3.13354 DUDX 34.4736 48.2611 16588.7 PRESSURE: 762 -4966.35 -165.344 -127.234 -165.344 -5022.58 51.8675 -127.234 51.8675 -4620.17 GPRESSURE: 762 -4904.13 -169.835 -129.97 -173.817 -4964.69 54.5192 -122.898 49.8854 -4576.04 ENERGY: 762 2450.9420 3599.6166 5704.6049 12.0477 -87305.3452 1094.8945 0.0000 0.0000 0.0000 -74443.2394 0.0000 -74443.2394 -74443.2394 0.0000 -4869.6999 -4814.9522 329585.6008 -4869.6999 -4814.9522 LINE MINIMIZER REDUCING GRADIENT FROM 40967.7 TO 40.9677 PRESSURE: 763 -4951.85 -165.468 -128.121 -165.468 -5000.01 51.6841 -128.121 51.6841 -4609.04 GPRESSURE: 763 -4901.78 -172.058 -130.548 -175.833 -4951.86 52.4784 -123.939 46.4377 -4574.28 ENERGY: 763 2445.2056 3597.8220 5703.8981 11.9775 -87311.8026 1097.7296 0.0000 0.0000 0.0000 -74455.1699 0.0000 -74455.1699 -74455.1699 0.0000 -4853.6327 -4809.3074 329585.6008 -4853.6327 -4809.3074 PRESSURE: 764 -4940.01 -165.687 -128.975 -165.687 -4980.69 51.531 -128.975 51.531 -4600.9 GPRESSURE: 764 -4899.45 -174.424 -131.102 -178.002 -4939.65 50.4515 -124.956 43.0024 -4572.84 ENERGY: 764 2442.8849 3597.3117 5703.2519 11.9628 -87318.4675 1100.9969 0.0000 0.0000 0.0000 -74462.0593 0.0000 -74462.0593 -74462.0593 0.0000 -4840.5331 -4803.9802 329585.6008 -4840.5331 -4803.9802 PRESSURE: 765 -4924.42 -166.452 -130.79 -166.452 -4950.66 51.2381 -130.79 51.2381 -4593.54 GPRESSURE: 765 -4894.99 -179.643 -132.312 -182.813 -4915.84 46.3544 -127.069 36.1137 -4570.85 ENERGY: 765 2448.4672 3600.1428 5702.1427 12.1045 -87332.1533 1108.8860 0.0000 0.0000 0.0000 -74460.4100 0.0000 -74460.4100 -74460.4100 0.0000 -4822.8712 -4793.8960 329585.6008 -4822.8712 -4793.8960 LINE MINIMIZER BRACKET: DX 0.000353254 0.000706508 DU -6.88941 1.64927 DUDX -26563.7 -12138.4 16811.8 PRESSURE: 766 -4932.13 -165.928 -129.708 -165.928 -4966.64 51.4031 -129.708 51.4031 -4596.36 GPRESSURE: 766 -4897.52 -176.504 -131.582 -179.914 -4929.51 48.7404 -125.817 40.1137 -4571.86 ENERGY: 766 2443.5674 3597.8738 5702.7571 11.9941 -87324.1212 1104.0809 0.0000 0.0000 0.0000 -74463.8479 0.0000 -74463.8479 -74463.8479 0.0000 -4831.7123 -4799.6303 329585.6008 -4831.7123 -4799.6303 LINE MINIMIZER BRACKET: DX 0.000296275 0.000410232 DU -1.78866 3.43793 DUDX -12138.4 -16.1293 16811.8 LINE MINIMIZER REDUCING GRADIENT FROM 42434.8 TO 42.4348 PRESSURE: 767 -4910.08 -167.339 -129.422 -167.339 -4947.78 50.2828 -129.422 50.2828 -4575.63 GPRESSURE: 767 -4894.74 -175.749 -131.78 -179.092 -4927.01 48.832 -126.849 39.6319 -4561.19 ENERGY: 767 2437.5630 3593.7135 5702.0879 11.7418 -87328.2502 1107.0076 0.0000 0.0000 0.0000 -74476.1364 0.0000 -74476.1364 -74476.1364 0.0000 -4811.1647 -4794.3139 329585.6008 -4811.1647 -4794.3139 PRESSURE: 768 -4890.71 -168.508 -129.083 -168.508 -4931.79 49.0298 -129.083 49.0298 -4557.8 GPRESSURE: 768 -4891.95 -174.831 -131.962 -178.12 -4924.62 48.8304 -127.882 39.0769 -4550.56 ENERGY: 768 2434.4221 3590.6974 5701.5014 11.6001 -87332.4385 1110.3730 0.0000 0.0000 0.0000 -74483.8445 0.0000 -74483.8445 -74483.8445 0.0000 -4793.4331 -4789.0433 329585.6008 -4793.4331 -4789.0433 PRESSURE: 769 -4860.62 -170.097 -127.753 -170.097 -4908.65 46.1688 -127.753 46.1688 -4531.53 GPRESSURE: 769 -4886.95 -172.48 -131.822 -175.684 -4920.35 48.625 -129.459 37.7914 -4530.13 ENERGY: 769 2436.7668 3588.0975 5700.5781 11.6474 -87341.4738 1118.4780 0.0000 0.0000 0.0000 -74485.9059 0.0000 -74485.9059 -74485.9059 0.0000 -4766.9349 -4779.1437 329585.6008 -4766.9349 -4779.1437 PRESSURE: 770 -4833.4 -171.371 -124.042 -171.371 -4897.47 38.7598 -124.042 38.7598 -4515.4 GPRESSURE: 770 -4877.54 -166.695 -130.966 -169.882 -4913.49 47.048 -132.159 34.1793 -4491.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2476.3909 3596.6459 5699.7078 13.0532 -87361.6313 1140.6550 0.0000 0.0000 0.0000 -74435.1785 0.0000 -74435.1785 -74435.1785 0.0000 -4748.7594 -4760.7574 329585.6008 -4748.7594 -4760.7574 LINE MINIMIZER BRACKET: DX 0.00068378 0.00136756 DU -2.06146 50.7274 DUDX -16250.3 10223.8 64414.6 PRESSURE: 771 -4870.83 -169.558 -128.387 -169.558 -4916.13 47.3675 -128.387 47.3675 -4540.16 GPRESSURE: 771 -4888.74 -173.427 -131.973 -176.666 -4921.86 48.7727 -128.946 38.3578 -4537.86 ENERGY: 771 2434.4942 3588.5589 5700.8951 11.5770 -87337.8404 1115.1259 0.0000 0.0000 0.0000 -74487.1893 0.0000 -74487.1893 -74487.1893 0.0000 -4775.7073 -4782.8224 329585.6008 -4775.7073 -4782.8224 LINE MINIMIZER BRACKET: DX 0.000419748 0.000264032 DU -3.34483 1.28337 DUDX -16250.3 -37.7522 10223.8 LINE MINIMIZER REDUCING GRADIENT FROM 35883.9 TO 35.8839 PRESSURE: 772 -4862.49 -167.385 -124.26 -167.385 -4912.69 46.5518 -124.26 46.5518 -4536.45 GPRESSURE: 772 -4875.07 -168.433 -128.348 -174.765 -4915.85 48.8275 -127.277 37.8308 -4523.44 ENERGY: 772 2439.8092 3582.0310 5699.7839 11.4430 -87359.6537 1120.7231 0.0000 0.0000 0.0000 -74505.8634 0.0000 -74505.8634 -74505.8634 0.0000 -4770.5446 -4771.4523 329585.6008 -4770.5446 -4771.4523 PRESSURE: 773 -4863.31 -164.909 -119.852 -164.909 -4918.93 45.4115 -119.852 45.4115 -4543.58 GPRESSURE: 773 -4861.08 -163.342 -124.41 -172.802 -4910.07 48.523 -125.362 36.9702 -4510.06 ENERGY: 773 2455.2030 3579.3550 5698.9642 11.6579 -87381.9313 1127.8618 0.0000 0.0000 0.0000 -74508.8894 0.0000 -74508.8894 -74508.8894 0.0000 -4775.2711 -4760.4034 329585.6008 -4775.2711 -4760.4034 PRESSURE: 774 -4892.01 -159.117 -110.052 -159.117 -4961.17 42.3847 -110.052 42.3847 -4590.3 GPRESSURE: 774 -4831.6 -152.89 -115.407 -168.606 -4899.93 47.0837 -120.623 34.553 -4486.32 ENERGY: 774 2516.5903 3585.4962 5698.1936 13.1171 -87428.2763 1147.1795 0.0000 0.0000 0.0000 -74467.6997 0.0000 -74467.6997 -74467.6997 0.0000 -4814.4939 -4739.2840 329585.6008 -4814.4939 -4739.2840 LINE MINIMIZER BRACKET: DX 0.000732457 0.00146491 DU -3.02591 41.1897 DUDX -14772.2 6521.98 49926.9 PRESSURE: 775 -4862.03 -165.704 -121.222 -165.704 -4916.05 45.8666 -121.222 45.8666 -4540.26 GPRESSURE: 775 -4865.35 -164.913 -125.637 -173.415 -4911.87 48.7288 -125.965 37.3378 -4514.06 ENERGY: 775 2449.4164 3579.7660 5699.1841 11.5553 -87375.0630 1125.5072 0.0000 0.0000 0.0000 -74509.6340 0.0000 -74509.6340 -74509.6340 0.0000 -4772.7796 -4763.7593 329585.6008 -4772.7796 -4763.7593 LINE MINIMIZER BRACKET: DX 0.000508248 0.000224209 DU -3.77054 0.744632 DUDX -14772.2 -20.2541 6521.98 LINE MINIMIZER REDUCING GRADIENT FROM 35942.7 TO 35.9427 PRESSURE: 776 -4881.21 -173.129 -119.67 -173.129 -4917.48 42.6325 -119.67 42.6325 -4566.07 GPRESSURE: 776 -4862.97 -171.658 -120.779 -179.579 -4899.48 46.4869 -120.617 33.4749 -4529.34 ENERGY: 776 2455.3298 3574.1605 5698.0370 11.3746 -87397.8780 1131.0606 0.0000 0.0000 0.0000 -74527.9154 0.0000 -74527.9154 -74527.9154 0.0000 -4788.2511 -4763.9303 329585.6008 -4788.2511 -4763.9303 PRESSURE: 777 -4909.48 -180.236 -118.07 -180.236 -4928.74 39.3085 -118.07 39.3085 -4602.33 GPRESSURE: 777 -4860.33 -178.337 -115.926 -185.63 -4887.4 44.2199 -115.322 29.583 -4545.07 ENERGY: 777 2470.8077 3572.5496 5697.1175 11.3767 -87421.2387 1138.2594 0.0000 0.0000 0.0000 -74531.1278 0.0000 -74531.1278 -74531.1278 0.0000 -4813.5188 -4764.2658 329585.6008 -4813.5188 -4764.2658 PRESSURE: 778 -4994.07 -193.78 -114.512 -193.78 -4980.17 31.8356 -114.512 31.8356 -4706.34 GPRESSURE: 778 -4854.81 -191.708 -105.946 -197.693 -4863.46 39.1302 -104.617 21.2363 -4578.04 ENERGY: 778 2530.6157 3581.3169 5695.9864 11.9423 -87469.9785 1157.9930 0.0000 0.0000 0.0000 -74492.1241 0.0000 -74492.1241 -74492.1241 0.0000 -4893.5274 -4765.4389 329585.6008 -4893.5274 -4765.4389 LINE MINIMIZER BRACKET: DX 0.000716889 0.00143378 DU -3.21237 39.0037 DUDX -15065.9 5962.71 48758.5 PRESSURE: 779 -4900.48 -178.248 -118.584 -178.248 -4924.53 40.2704 -118.584 40.2704 -4590.97 GPRESSURE: 779 -4861.1 -176.448 -117.367 -183.921 -4890.83 44.8748 -116.884 30.6995 -4540.59 ENERGY: 779 2465.4127 3572.6020 5697.3564 11.3572 -87414.5279 1136.0313 0.0000 0.0000 0.0000 -74531.7683 0.0000 -74531.7683 -74531.7683 0.0000 -4805.3273 -4764.1740 329585.6008 -4805.3273 -4764.1740 LINE MINIMIZER BRACKET: DX 0.000512239 0.00020465 DU -3.85283 0.640463 DUDX -15065.9 -59.4212 5962.71 PRESSURE: 780 -4901.35 -178.435 -118.525 -178.435 -4924.9 40.1762 -118.525 40.1762 -4592.06 GPRESSURE: 780 -4861.03 -176.626 -117.215 -184.08 -4890.46 44.8112 -116.72 30.5894 -4541.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 2465.9171 3572.5821 5697.3316 11.3585 -87415.1918 1136.2478 0.0000 0.0000 0.0000 -74531.7547 0.0000 -74531.7547 -74531.7547 0.0000 -4806.1046 -4764.1765 329585.6008 -4806.1046 -4764.1765 LINE MINIMIZER BRACKET: DX 0.000512239 2.0465e-05 DU -3.85283 0.0135854 DUDX -15065.9 -59.4212 541.936 PRESSURE: 781 -4900.57 -178.267 -118.58 -178.267 -4924.57 40.2628 -118.58 40.2628 -4591.08 GPRESSURE: 781 -4861.1 -176.466 -117.353 -183.937 -4890.79 44.8701 -116.868 30.6907 -4540.63 ENERGY: 781 2465.4628 3572.5999 5697.3539 11.3574 -87414.5957 1136.0529 0.0000 0.0000 0.0000 -74531.7689 0.0000 -74531.7689 -74531.7689 0.0000 -4805.4064 -4764.1759 329585.6008 -4805.4064 -4764.1759 LINE MINIMIZER BRACKET: DX 2.0465e-06 1.84185e-05 DU -0.000638857 0.0142242 DUDX -59.4212 0.707904 541.936 LINE MINIMIZER REDUCING GRADIENT FROM 40541.4 TO 40.5414 PRESSURE: 782 -4882.71 -170.103 -118.386 -170.103 -4901.56 38.2281 -118.386 38.2281 -4557.3 GPRESSURE: 782 -4845.51 -168.393 -116.099 -172.365 -4875.72 46.6435 -117.013 35.1103 -4518.17 ENERGY: 782 2459.8839 3567.0617 5696.0432 11.0747 -87425.7185 1141.2438 0.0000 0.0000 0.0000 -74550.4111 0.0000 -74550.4111 -74550.4111 0.0000 -4780.5209 -4746.4683 329585.6008 -4780.5209 -4746.4683 PRESSURE: 783 -4876.19 -161.304 -118.199 -161.304 -4889.93 36.0947 -118.199 36.0947 -4534.61 GPRESSURE: 783 -4830.57 -159.948 -114.969 -160.407 -4860.97 48.4813 -117.337 39.6614 -4496.13 ENERGY: 783 2465.0854 3565.6241 5694.9689 11.0394 -87437.7562 1148.3907 0.0000 0.0000 0.0000 -74552.6477 0.0000 -74552.6477 -74552.6477 0.0000 -4766.9105 -4729.2223 329585.6008 -4766.9105 -4729.2223 PRESSURE: 784 -4894.91 -142.15 -117.668 -142.15 -4899.14 31.3024 -117.668 31.3024 -4521.23 GPRESSURE: 784 -4800.26 -142.311 -112.806 -135.663 -4830.74 52.1636 -118.314 48.9447 -4451.86 ENERGY: 784 2508.2726 3574.9633 5693.5570 11.7434 -87463.4535 1169.0389 0.0000 0.0000 0.0000 -74505.8781 0.0000 -74505.8781 -74505.8781 0.0000 -4771.7630 -4694.2885 329585.6008 -4771.7630 -4694.2885 LINE MINIMIZER BRACKET: DX 0.000665873 0.00133175 DU -2.23652 46.7695 DUDX -15681.4 9432.96 60819.4 PRESSURE: 785 -4877.39 -164.677 -118.228 -164.677 -4892.88 36.9186 -118.228 36.9186 -4541.71 GPRESSURE: 785 -4836.12 -163.159 -115.328 -164.919 -4866.36 47.8198 -117.161 37.9948 -4504.24 ENERGY: 785 2461.9076 3565.6784 5695.3368 11.0231 -87433.2466 1145.5210 0.0000 0.0000 0.0000 -74553.7797 0.0000 -74553.7797 -74553.7797 0.0000 -4770.6645 -4735.5767 329585.6008 -4770.6645 -4735.5767 LINE MINIMIZER BRACKET: DX 0.000420357 0.000245516 DU -3.36861 1.13209 DUDX -15681.4 137.923 9432.96 PRESSURE: 786 -4877.76 -165.211 -118.261 -165.211 -4893.59 37.0317 -118.261 37.0317 -4543.12 GPRESSURE: 786 -4837.08 -163.667 -115.419 -165.651 -4867.34 47.6817 -117.16 37.6844 -4505.68 ENERGY: 786 2461.5113 3565.7433 5695.4031 11.0237 -87432.5140 1145.0575 0.0000 0.0000 0.0000 -74553.7750 0.0000 -74553.7750 -74553.7750 0.0000 -4771.4914 -4736.7009 329585.6008 -4771.4914 -4736.7009 LINE MINIMIZER BRACKET: DX 4.20357e-05 0.000245516 DU -0.00472335 1.13209 DUDX -1449.6 137.923 9432.96 PRESSURE: 787 -4877.48 -164.815 -118.242 -164.815 -4893.06 36.9476 -118.242 36.9476 -4542.11 GPRESSURE: 787 -4836.38 -163.289 -115.359 -165.111 -4866.62 47.7795 -117.166 37.9072 -4504.65 ENERGY: 787 2461.7941 3565.6947 5695.3549 11.0232 -87433.0413 1145.3925 0.0000 0.0000 0.0000 -74553.7820 0.0000 -74553.7820 -74553.7820 0.0000 -4770.8843 -4735.8827 329585.6008 -4770.8843 -4735.8827 LINE MINIMIZER BRACKET: DX 3.04537e-05 1.1582e-05 DU -0.00693504 0.0022117 DUDX -1449.6 -299.543 137.923 PRESSURE: 788 -4877.45 -164.771 -118.229 -164.771 -4893.01 36.944 -118.229 36.944 -4541.98 GPRESSURE: 788 -4836.3 -163.249 -115.34 -165.051 -4866.54 47.7971 -117.156 37.9396 -4504.52 ENERGY: 788 2461.8284 3565.6896 5695.3494 11.0231 -87433.1006 1145.4317 0.0000 0.0000 0.0000 -74553.7785 0.0000 -74553.7785 -74553.7785 0.0000 -4770.8129 -4735.7851 329585.6008 -4770.8129 -4735.7851 LINE MINIMIZER BRACKET: DX 3.04537e-05 3.53649e-06 DU -0.00693504 0.00347986 DUDX -1449.6 -299.543 -166.068 PRESSURE: 789 -4877.48 -164.815 -118.242 -164.815 -4893.06 36.9476 -118.242 36.9476 -4542.11 GPRESSURE: 789 -4836.38 -163.289 -115.359 -165.111 -4866.62 47.7795 -117.166 37.9072 -4504.65 ENERGY: 789 2461.7941 3565.6947 5695.3549 11.0232 -87433.0413 1145.3925 0.0000 0.0000 0.0000 -74553.7820 0.0000 -74553.7820 -74553.7820 0.0000 -4770.8843 -4735.8827 329585.6008 -4770.8843 -4735.8827 LINE MINIMIZER REDUCING GRADIENT FROM 40930.7 TO 40.9307 PRESSURE: 790 -4866.4 -178.291 -112.719 -178.291 -4880.62 37.1835 -112.719 37.1835 -4528.71 GPRESSURE: 790 -4845.41 -179.331 -109.175 -177.502 -4870.6 47.8559 -114.407 43.6583 -4503.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2452.8733 3563.7117 5694.2618 11.0906 -87445.1404 1151.5794 0.0000 0.0000 0.0000 -74571.6235 0.0000 -74571.6235 -74571.6235 0.0000 -4758.5760 -4739.7169 329585.6008 -4758.5760 -4739.7169 PRESSURE: 791 -4866.5 -191.65 -106.992 -191.65 -4879.04 36.828 -106.992 36.828 -4526.77 GPRESSURE: 791 -4854.9 -195.528 -102.853 -190.027 -4874.42 47.6139 -111.517 49.0553 -4502.02 ENERGY: 791 2456.5077 3565.4219 5693.4682 11.5817 -87457.8136 1159.7651 0.0000 0.0000 0.0000 -74571.0691 0.0000 -74571.0691 -74571.0691 0.0000 -4757.4367 -4743.7817 329585.6008 -4757.4367 -4743.7817 LINE MINIMIZER BRACKET: DX 0.000658608 0.000658608 DU -17.8416 0.55448 DUDX -40930.7 -13249.3 14597.6 PRESSURE: 792 -4864.97 -184.599 -110.025 -184.599 -4878.58 37.1197 -110.025 37.1197 -4526.31 GPRESSURE: 792 -4849.74 -186.944 -106.194 -183.381 -4872.47 47.8085 -113.035 46.2635 -4502.51 ENERGY: 792 2453.0166 3564.0560 5693.8519 11.2686 -87450.9987 1155.1723 0.0000 0.0000 0.0000 -74573.6334 0.0000 -74573.6334 -74573.6334 0.0000 -4756.6223 -4741.5734 329585.6008 -4756.6223 -4741.5734 LINE MINIMIZER BRACKET: DX 0.000309629 0.000348978 DU -2.00984 2.56432 DUDX -13249.3 -183.907 14597.6 PRESSURE: 793 -4865.01 -185.308 -109.726 -185.308 -4878.54 37.1488 -109.726 37.1488 -4526.24 GPRESSURE: 793 -4850.28 -187.8 -105.863 -184.045 -4872.71 47.8452 -112.888 46.5949 -4502.48 ENERGY: 793 2453.2068 3564.1460 5693.8098 11.2945 -87451.6991 1155.6054 0.0000 0.0000 0.0000 -74573.6366 0.0000 -74573.6366 -74573.6366 0.0000 -4756.5941 -4741.8236 329585.6008 -4756.5941 -4741.8236 LINE MINIMIZER BRACKET: DX 3.48978e-05 0.000314081 DU -0.00322329 2.56755 DUDX -183.907 1291.23 14597.6 PRESSURE: 794 -4865 -184.971 -109.853 -184.971 -4878.56 37.1424 -109.853 37.1424 -4526.27 GPRESSURE: 794 -4850.04 -187.395 -106.004 -183.729 -4872.61 47.8333 -112.944 46.4474 -4502.49 ENERGY: 794 2453.1137 3564.1027 5693.8293 11.2822 -87451.3770 1155.4026 0.0000 0.0000 0.0000 -74573.6465 0.0000 -74573.6465 -74573.6465 0.0000 -4756.6092 -4741.7125 329585.6008 -4756.6092 -4741.7125 LINE MINIMIZER BRACKET: DX 1.86137e-05 1.62841e-05 DU -0.0130902 0.00986688 DUDX -183.907 602.957 1291.23 PRESSURE: 795 -4864.99 -184.883 -109.892 -184.883 -4878.56 37.1402 -109.892 37.1402 -4526.27 GPRESSURE: 795 -4849.96 -187.289 -106.048 -183.646 -4872.57 47.8306 -112.964 46.4076 -4502.49 ENERGY: 795 2453.0904 3564.0917 5693.8345 11.2791 -87451.2850 1155.3493 0.0000 0.0000 0.0000 -74573.6400 0.0000 -74573.6400 -74573.6400 0.0000 -4756.6059 -4741.6747 329585.6008 -4756.6059 -4741.6747 LINE MINIMIZER BRACKET: DX 4.29613e-06 1.62841e-05 DU -0.00643672 0.00986688 DUDX 421.394 602.957 1291.23 PRESSURE: 796 -4865 -184.971 -109.853 -184.971 -4878.56 37.1424 -109.853 37.1424 -4526.27 GPRESSURE: 796 -4850.04 -187.395 -106.004 -183.729 -4872.61 47.8333 -112.944 46.4474 -4502.49 ENERGY: 796 2453.1137 3564.1027 5693.8293 11.2822 -87451.3770 1155.4026 0.0000 0.0000 0.0000 -74573.6465 0.0000 -74573.6465 -74573.6465 0.0000 -4756.6092 -4741.7125 329585.6008 -4756.6092 -4741.7125 LINE MINIMIZER REDUCING GRADIENT FROM 40377.5 TO 40.3775 PRESSURE: 797 -4867.53 -180.184 -109.021 -180.184 -4889.58 37.1625 -109.021 37.1625 -4536.23 GPRESSURE: 797 -4853.22 -183.821 -104.085 -179.646 -4881.67 46.8824 -111.944 46.2753 -4514.13 ENERGY: 797 2451.2451 3564.7686 5693.3240 11.3856 -87463.9794 1158.3656 0.0000 0.0000 0.0000 -74584.8903 0.0000 -74584.8903 -74584.8903 0.0000 -4764.4445 -4749.6739 329585.6008 -4764.4445 -4749.6739 PRESSURE: 798 -4872.72 -175.399 -107.994 -175.399 -4903.54 37.0837 -107.994 37.0837 -4549.07 GPRESSURE: 798 -4856.33 -180.289 -101.976 -175.608 -4890.89 45.8967 -110.756 46.0411 -4525.88 ENERGY: 798 2451.4459 3566.4341 5692.8896 11.5843 -87476.8326 1161.8105 0.0000 0.0000 0.0000 -74592.6682 0.0000 -74592.6682 -74592.6682 0.0000 -4775.1100 -4757.6992 329585.6008 -4775.1100 -4757.6992 PRESSURE: 799 -4890.73 -165.512 -106.038 -165.512 -4939.98 36.8639 -106.038 36.8639 -4582.95 GPRESSURE: 799 -4861.97 -173.049 -97.8724 -167.335 -4909.43 44.0762 -108.47 45.6736 -4549.26 ENERGY: 799 2458.0679 3572.7700 5692.2245 12.2787 -87503.0100 1170.1948 0.0000 0.0000 0.0000 -74597.4741 0.0000 -74597.4741 -74597.4741 0.0000 -4804.5528 -4773.5553 329585.6008 -4804.5528 -4773.5553 PRESSURE: 800 -4957.4 -145.785 -102.041 -145.785 -5046.52 35.4899 -102.041 35.4899 -4683.29 GPRESSURE: 800 -4870.88 -159.177 -89.5879 -151.356 -4946.66 40.4219 -103.742 44.6086 -4595.38 TIMING: 800 CPU: 334.043, 0.423607/step Wall: 334.043, 0.423607/step, 0.376539 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 2496.4448 3597.4922 5691.6477 14.9364 -87557.4366 1193.3537 0.0000 0.0000 0.0000 -74563.5618 0.0000 -74563.5618 -74563.5618 0.0000 -4895.7345 -4804.3041 329585.6008 -4895.7345 -4804.3041 LINE MINIMIZER BRACKET: DX 0.00064778 0.00129556 DU -4.8059 33.9123 DUDX -18465.4 3667.38 48996 PRESSURE: 801 -4886.98 -167.169 -106.381 -167.169 -4933.05 36.9218 -106.381 36.9218 -4576.54 GPRESSURE: 801 -4861.02 -174.26 -98.5686 -168.718 -4906.24 44.3812 -108.871 45.7416 -4545.35 ENERGY: 801 2456.3988 3571.4452 5692.3163 12.1358 -87498.5682 1168.6673 0.0000 0.0000 0.0000 -74597.6049 0.0000 -74597.6049 -74597.6049 0.0000 -4798.8586 -4770.8724 329585.6008 -4798.8586 -4770.8724 LINE MINIMIZER BRACKET: DX 0.000540637 0.000107143 DU -4.93668 0.130777 DUDX -18465.4 -12.9582 3667.38 LINE MINIMIZER REDUCING GRADIENT FROM 34227.5 TO 34.2275 PRESSURE: 802 -4914.65 -165.54 -102.885 -165.54 -4952.61 30.8692 -102.885 30.8692 -4559.09 GPRESSURE: 802 -4861 -171.874 -95.1853 -168.261 -4903.79 39.5694 -105.896 39.3248 -4521.49 ENERGY: 802 2458.5687 3577.3598 5691.3083 11.8132 -87528.2983 1175.0068 0.0000 0.0000 0.0000 -74614.2416 0.0000 -74614.2416 -74614.2416 0.0000 -4808.7851 -4762.0953 329585.6008 -4808.7851 -4762.0953 PRESSURE: 803 -4951.24 -163.69 -99.6917 -163.69 -4981.58 24.623 -99.6917 24.623 -4551.6 GPRESSURE: 803 -4860.7 -169.495 -91.8915 -167.789 -4901.16 34.8595 -103.045 32.9403 -4498.43 ENERGY: 803 2470.1281 3587.1314 5690.5210 11.7215 -87558.4582 1182.8998 0.0000 0.0000 0.0000 -74616.0563 0.0000 -74616.0563 -74616.0563 0.0000 -4828.1400 -4753.4286 329585.6008 -4828.1400 -4753.4286 PRESSURE: 804 -5050.95 -159.398 -94.7691 -159.398 -5068.11 11.5047 -94.7691 11.5047 -4566.51 GPRESSURE: 804 -4858.86 -164.818 -86.13 -166.794 -4895.69 25.6864 -98.2336 20.2738 -4454.73 ENERGY: 804 2521.5566 3618.2442 5689.6176 12.2091 -87620.3453 1203.6493 0.0000 0.0000 0.0000 -74575.0683 0.0000 -74575.0683 -74575.0683 0.0000 -4895.1884 -4736.4249 329585.6008 -4895.1884 -4736.4249 LINE MINIMIZER BRACKET: DX 0.000698719 0.00139744 DU -1.81467 40.988 DUDX -13194 7945.23 50773.6 PRESSURE: 805 -4936.36 -164.426 -100.913 -164.426 -4969.57 26.9738 -100.913 26.9738 -4553.16 GPRESSURE: 805 -4860.8 -170.401 -93.175 -167.984 -4902.18 36.5981 -104.16 35.3217 -4506.94 ENERGY: 805 2464.6687 3582.9964 5690.7916 11.7293 -87547.0037 1179.7387 0.0000 0.0000 0.0000 -74617.0791 0.0000 -74617.0791 -74617.0791 0.0000 -4819.6976 -4756.6389 329585.6008 -4819.6976 -4756.6389 LINE MINIMIZER BRACKET: DX 0.000435425 0.000263294 DU -2.83743 1.02277 DUDX -13194 -36.8339 7945.23 PRESSURE: 806 -4937.79 -164.33 -100.766 -164.33 -4970.71 26.7532 -100.766 26.7532 -4552.96 GPRESSURE: 806 -4860.79 -170.288 -93.0244 -167.942 -4902.08 36.4357 -104.027 35.0979 -4506.1 ENERGY: 806 2465.1545 3583.3853 5690.7631 11.7271 -87548.1518 1180.0446 0.0000 0.0000 0.0000 -74617.0773 0.0000 -74617.0773 -74617.0773 0.0000 -4820.4882 -4756.3240 329585.6008 -4820.4882 -4756.3240 LINE MINIMIZER BRACKET: DX 0.000435425 2.63294e-05 DU -2.83743 0.00170587 DUDX -13194 -36.8339 760.129 PRESSURE: 807 -4936.63 -164.407 -100.882 -164.407 -4969.79 26.9414 -100.882 26.9414 -4553.14 GPRESSURE: 807 -4860.82 -170.379 -93.1433 -167.976 -4902.17 36.577 -104.131 35.2885 -4506.8 ENERGY: 807 2464.7557 3583.0665 5690.7864 11.7289 -87547.2238 1179.7940 0.0000 0.0000 0.0000 -74617.0924 0.0000 -74617.0924 -74617.0924 0.0000 -4819.8540 -4756.5960 329585.6008 -4819.8540 -4756.5960 LINE MINIMIZER BRACKET: DX 4.77161e-06 2.15578e-05 DU -0.0133117 0.0150175 DUDX -36.8339 107.712 760.129 PRESSURE: 808 -4936.61 -164.409 -100.884 -164.409 -4969.76 26.9462 -100.884 26.9462 -4553.15 GPRESSURE: 808 -4860.82 -170.382 -93.1458 -167.977 -4902.17 36.5807 -104.133 35.2934 -4506.82 ENERGY: 808 2464.7470 3583.0595 5690.7869 11.7289 -87547.2025 1179.7884 0.0000 0.0000 0.0000 -74617.0918 0.0000 -74617.0918 -74617.0918 0.0000 -4819.8392 -4756.6012 329585.6008 -4819.8392 -4756.6012 LINE MINIMIZER BRACKET: DX 4.77161e-07 2.15578e-05 DU -0.00054534 0.0150175 DUDX 93.2622 107.712 760.129 PRESSURE: 809 -4936.63 -164.407 -100.882 -164.407 -4969.79 26.9414 -100.882 26.9414 -4553.14 GPRESSURE: 809 -4860.82 -170.379 -93.1433 -167.976 -4902.17 36.577 -104.131 35.2885 -4506.8 ENERGY: 809 2464.7557 3583.0665 5690.7864 11.7289 -87547.2238 1179.7940 0.0000 0.0000 0.0000 -74617.0924 0.0000 -74617.0924 -74617.0924 0.0000 -4819.8540 -4756.5960 329585.6008 -4819.8540 -4756.5960 LINE MINIMIZER REDUCING GRADIENT FROM 37137.9 TO 37.1379 PRESSURE: 810 -4917.83 -169.902 -101.904 -169.902 -4964.77 33.6035 -101.904 33.6035 -4572.88 GPRESSURE: 810 -4846.2 -175.361 -94.1258 -176.161 -4902.41 42.1074 -105.589 41.1013 -4526.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 2457.5150 3589.2969 5689.8271 11.4742 -87568.8149 1187.4241 0.0000 0.0000 0.0000 -74633.2776 0.0000 -74633.2776 -74633.2776 0.0000 -4818.4927 -4758.3653 329585.6008 -4818.4927 -4758.3653 PRESSURE: 811 -4908.78 -174.886 -103.472 -174.886 -4970.34 39.9327 -103.472 39.9327 -4603.2 GPRESSURE: 811 -4831.42 -180.05 -95.4128 -184.018 -4902.93 47.8354 -107.341 47.0856 -4547.01 ENERGY: 811 2461.1909 3599.6066 5689.1577 11.5867 -87590.7379 1196.6613 0.0000 0.0000 0.0000 -74632.5348 0.0000 -74632.5348 -74632.5348 0.0000 -4827.4420 -4760.4526 329585.6008 -4827.4420 -4760.4526 LINE MINIMIZER BRACKET: DX 0.000657832 0.000657832 DU -16.1853 0.742866 DUDX -37137.9 -11779.4 13770.5 PRESSURE: 812 -4912.46 -172.198 -102.541 -172.198 -4966.02 36.4828 -102.541 36.4828 -4585.33 GPRESSURE: 812 -4839.44 -177.502 -94.6646 -179.732 -4902.63 44.6487 -106.336 43.7666 -4535.68 ENERGY: 812 2457.8364 3593.4944 5689.4849 11.4793 -87578.7486 1191.4347 0.0000 0.0000 0.0000 -74635.0188 0.0000 -74635.0188 -74635.0188 0.0000 -4821.2683 -4759.2506 329585.6008 -4821.2683 -4759.2506 LINE MINIMIZER BRACKET: DX 0.000300142 0.00035769 DU -1.74122 2.48409 DUDX -11779.4 -149.916 13770.5 PRESSURE: 813 -4911.96 -172.478 -102.633 -172.478 -4966.31 36.8524 -102.633 36.8524 -4586.98 GPRESSURE: 813 -4838.64 -177.766 -94.743 -180.17 -4902.66 44.9848 -106.437 44.1163 -4536.8 ENERGY: 813 2458.0264 3594.0513 5689.4483 11.4850 -87579.9432 1191.9353 0.0000 0.0000 0.0000 -74634.9970 0.0000 -74634.9970 -74634.9970 0.0000 -4821.7493 -4759.3682 329585.6008 -4821.7493 -4759.3682 LINE MINIMIZER BRACKET: DX 0.000300142 3.5769e-05 DU -1.74122 0.0218742 DUDX -11779.4 -149.916 1238.83 PRESSURE: 814 -4912.4 -172.227 -102.553 -172.227 -4966.05 36.5283 -102.553 36.5283 -4585.51 GPRESSURE: 814 -4839.36 -177.529 -94.676 -179.777 -4902.64 44.6909 -106.35 43.81 -4535.8 ENERGY: 814 2457.8540 3593.5495 5689.4812 11.4798 -87578.8731 1191.4845 0.0000 0.0000 0.0000 -74635.0240 0.0000 -74635.0240 -74635.0240 0.0000 -4821.3211 -4759.2683 329585.6008 -4821.3211 -4759.2683 LINE MINIMIZER BRACKET: DX 3.5769e-06 3.21921e-05 DU -0.00519198 0.0270662 DUDX -149.916 -11.024 1238.83 LINE MINIMIZER REDUCING GRADIENT FROM 34278.5 TO 34.2785 PRESSURE: 815 -4880.69 -172.333 -101.894 -172.333 -4937.83 38.741 -101.894 38.741 -4562.6 GPRESSURE: 815 -4833.12 -177.251 -95.2838 -181.224 -4896.53 45.1345 -106.186 45.4914 -4531.13 ENERGY: 815 2451.5979 3593.7834 5688.8979 11.3999 -87585.0196 1194.3453 0.0000 0.0000 0.0000 -74644.9952 0.0000 -74644.9952 -74644.9952 0.0000 -4793.7087 -4753.5949 329585.6008 -4793.7087 -4753.5949 PRESSURE: 816 -4851.16 -172.402 -101.21 -172.402 -4912.15 40.8003 -101.21 40.8003 -4541.99 GPRESSURE: 816 -4826.79 -176.98 -95.8497 -182.67 -4890.54 45.5362 -105.944 47.1334 -4526.46 ENERGY: 816 2447.2090 3594.9521 5688.3853 11.4157 -87591.2306 1197.5714 0.0000 0.0000 0.0000 -74651.6972 0.0000 -74651.6972 -74651.6972 0.0000 -4768.4362 -4747.9314 329585.6008 -4768.4362 -4747.9314 PRESSURE: 817 -4799.11 -172.425 -99.9667 -172.425 -4868.35 44.2683 -99.9667 44.2683 -4508.07 GPRESSURE: 817 -4814.41 -176.418 -97.0591 -185.529 -4878.81 46.026 -105.463 50.1133 -4517.49 ENERGY: 817 2444.0352 3600.0909 5687.5771 11.7312 -87604.1003 1205.1515 0.0000 0.0000 0.0000 -74655.5144 0.0000 -74655.5144 -74655.5144 0.0000 -4725.1784 -4736.9055 329585.6008 -4725.1784 -4736.9055 PRESSURE: 818 -4721.95 -171.946 -97.6462 -171.946 -4811.14 49.737 -97.6462 49.737 -4468.43 GPRESSURE: 818 -4789.4 -175.247 -99.4477 -191.131 -4856.56 46.8155 -104.173 55.9407 -4500.1 ENERGY: 818 2460.2448 3621.5572 5686.8466 13.4749 -87631.2803 1225.0845 0.0000 0.0000 0.0000 -74624.0723 0.0000 -74624.0723 -74624.0723 0.0000 -4667.1710 -4715.3499 329585.6008 -4667.1710 -4715.3499 LINE MINIMIZER BRACKET: DX 0.000677985 0.00135597 DU -3.8172 31.4421 DUDX -15248.1 3887.58 42714.6 PRESSURE: 819 -4809.01 -172.412 -100.249 -172.412 -4876.5 43.6115 -100.249 43.6115 -4514.32 GPRESSURE: 819 -4816.93 -176.508 -96.8483 -184.924 -4881.19 45.9399 -105.604 49.5197 -4519.39 ENERGY: 819 2444.0754 3598.7381 5687.7183 11.6362 -87601.4633 1203.4788 0.0000 0.0000 0.0000 -74655.8164 0.0000 -74655.8164 -74655.8164 0.0000 -4733.2724 -4739.1717 329585.6008 -4733.2724 -4739.1717 LINE MINIMIZER BRACKET: DX 0.000539522 0.000138463 DU -4.1192 0.301999 DUDX -15248.1 -31.6208 3887.58 LINE MINIMIZER REDUCING GRADIENT FROM 32016.5 TO 32.0165 PRESSURE: 820 -4800.06 -177.121 -99.4235 -177.121 -4857.76 48.6074 -99.4235 48.6074 -4485.71 GPRESSURE: 820 -4825.43 -179.518 -97.2671 -188.169 -4880.5 45.2278 -104.878 50.0009 -4499.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 2444.9290 3599.0591 5686.5849 11.7109 -87623.4588 1209.7425 0.0000 0.0000 0.0000 -74671.4324 0.0000 -74671.4324 -74671.4324 0.0000 -4714.5100 -4735.1673 329585.6008 -4714.5100 -4735.1673 PRESSURE: 821 -4799.84 -181.622 -98.7769 -181.622 -4848.44 53.4759 -98.7769 53.4759 -4465.71 GPRESSURE: 821 -4833.98 -182.587 -97.7855 -191.505 -4880.19 44.7172 -104.238 50.6553 -4479.84 ENERGY: 821 2454.3112 3602.4141 5685.6597 12.0220 -87645.8046 1217.4563 0.0000 0.0000 0.0000 -74673.9414 0.0000 -74673.9414 -74673.9414 0.0000 -4704.6607 -4731.3351 329585.6008 -4704.6607 -4731.3351 PRESSURE: 822 -4825.68 -190.452 -97.897 -190.452 -4858.01 62.6089 -97.897 62.6089 -4451.4 GPRESSURE: 822 -4851.3 -189.336 -99.014 -198.834 -4880.71 43.9905 -103.112 52.1873 -4440.38 ENERGY: 822 2498.6874 3618.2058 5684.4505 13.3502 -87691.7326 1237.4901 0.0000 0.0000 0.0000 -74639.5485 0.0000 -74639.5485 -74639.5485 0.0000 -4711.6941 -4724.1274 329585.6008 -4711.6941 -4724.1274 LINE MINIMIZER BRACKET: DX 0.000690179 0.00138036 DU -2.50891 34.3928 DUDX -13100.2 5877.5 44216.8 PRESSURE: 823 -4798.89 -180.258 -98.9426 -180.258 -4850.31 52.0024 -98.9426 52.0024 -4470.92 GPRESSURE: 823 -4831.25 -181.636 -97.6031 -190.476 -4880.24 44.871 -104.412 50.4464 -4485.88 ENERGY: 823 2450.5029 3601.0541 5685.9230 11.9007 -87638.8227 1214.9150 0.0000 0.0000 0.0000 -74674.5271 0.0000 -74674.5271 -74674.5271 0.0000 -4706.7068 -4732.4556 329585.6008 -4706.7068 -4732.4556 LINE MINIMIZER BRACKET: DX 0.000476962 0.000213217 DU -3.0947 0.585793 DUDX -13100.2 5.00784 5877.5 LINE MINIMIZER REDUCING GRADIENT FROM 37419.7 TO 37.4197 PRESSURE: 824 -4789.42 -171.222 -109.065 -171.222 -4851.72 57.5803 -109.065 57.5803 -4502.13 GPRESSURE: 824 -4805.21 -171.231 -106.99 -179.65 -4868.09 47.7279 -113.166 53.7091 -4492.41 ENERGY: 824 2455.4106 3598.1229 5684.9441 12.1154 -87664.6792 1223.8396 0.0000 0.0000 0.0000 -74690.2465 0.0000 -74690.2465 -74690.2465 0.0000 -4714.4236 -4721.9030 329585.6008 -4714.4236 -4721.9030 PRESSURE: 825 -4790.49 -162.155 -119.462 -162.155 -4863.45 62.6061 -119.462 62.6061 -4544.15 GPRESSURE: 825 -4779.47 -160.994 -116.533 -168.998 -4855.9 50.3799 -122.109 56.7328 -4499.9 ENERGY: 825 2470.9615 3598.4498 5684.2362 12.6657 -87691.0612 1234.5122 0.0000 0.0000 0.0000 -74690.2358 0.0000 -74690.2358 -74690.2358 0.0000 -4732.6937 -4711.7551 329585.6008 -4732.6937 -4711.7551 LINE MINIMIZER BRACKET: DX 0.000629303 0.000629303 DU -15.7194 0.0107379 DUDX -37419.7 -12374.7 12876.5 PRESSURE: 826 -4788.59 -166.669 -114.261 -166.669 -4856.25 60.1655 -114.261 60.1655 -4521.74 GPRESSURE: 826 -4792.27 -166.068 -111.768 -174.287 -4861.98 49.0927 -117.651 55.2551 -4496.01 ENERGY: 826 2461.8415 3597.8787 5684.5569 12.3478 -87677.7535 1228.9455 0.0000 0.0000 0.0000 -74692.1831 0.0000 -74692.1831 -74692.1831 0.0000 -4722.1922 -4716.7499 329585.6008 -4722.1922 -4716.7499 LINE MINIMIZER BRACKET: DX 0.000314218 0.000315085 DU -1.93662 1.94735 DUDX -12374.7 202.824 12876.5 PRESSURE: 827 -4788.59 -167.117 -113.733 -167.117 -4855.65 59.9349 -113.733 59.9349 -4519.66 GPRESSURE: 827 -4793.6 -166.574 -111.284 -174.814 -4862.56 48.9813 -117.198 55.1245 -4495.64 ENERGY: 827 2461.0789 3597.8665 5684.5925 12.3207 -87676.4434 1228.4151 0.0000 0.0000 0.0000 -74692.1696 0.0000 -74692.1696 -74692.1696 0.0000 -4721.3009 -4717.2656 329585.6008 -4721.3009 -4717.2656 LINE MINIMIZER BRACKET: DX 3.14218e-05 0.000315085 DU -0.013519 1.94735 DUDX -1057.89 202.824 12876.5 PRESSURE: 828 -4788.58 -166.739 -114.179 -166.739 -4856.16 60.1348 -114.179 60.1348 -4521.41 GPRESSURE: 828 -4792.48 -166.146 -111.692 -174.37 -4862.07 49.0814 -117.582 55.2396 -4495.95 ENERGY: 828 2461.7176 3597.8762 5684.5625 12.3434 -87677.5438 1228.8602 0.0000 0.0000 0.0000 -74692.1839 0.0000 -74692.1839 -74692.1839 0.0000 -4722.0480 -4716.8329 329585.6008 -4722.0480 -4716.8329 LINE MINIMIZER BRACKET: DX 2.63883e-05 5.03351e-06 DU -0.0142731 0.000754133 DUDX -1057.89 0.73198 202.824 LINE MINIMIZER REDUCING GRADIENT FROM 35702.5 TO 35.7025 PRESSURE: 829 -4789.84 -172.677 -110.921 -172.677 -4860.5 60.0027 -110.921 60.0027 -4511.34 GPRESSURE: 829 -4790.21 -171.817 -109.288 -180.36 -4860.34 50.5885 -113.868 56.8993 -4485.67 ENERGY: 829 2460.6074 3594.0432 5684.1434 12.2415 -87686.7181 1233.6199 0.0000 0.0000 0.0000 -74702.0626 0.0000 -74702.0626 -74702.0626 0.0000 -4720.5581 -4712.0730 329585.6008 -4720.5581 -4712.0730 PRESSURE: 830 -4793.49 -178.453 -107.588 -178.453 -4867.29 59.8164 -107.588 59.8164 -4503.64 GPRESSURE: 830 -4787.88 -177.395 -106.788 -186.266 -4858.57 52.1348 -110.072 58.5921 -4475.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 2461.5667 3591.0061 5683.7651 12.1775 -87695.9643 1238.7887 0.0000 0.0000 0.0000 -74708.6601 0.0000 -74708.6601 -74708.6601 0.0000 -4721.4755 -4707.2626 329585.6008 -4721.4755 -4707.2626 PRESSURE: 831 -4807.79 -189.575 -101.054 -189.575 -4888.3 59.1115 -101.054 59.1115 -4495.18 GPRESSURE: 831 -4782.79 -188.393 -101.916 -197.908 -4854.92 55.1717 -102.6 61.9058 -4454.4 ENERGY: 831 2469.7027 3587.3220 5683.1305 12.1621 -87714.6002 1250.3846 0.0000 0.0000 0.0000 -74711.8983 0.0000 -74711.8983 -74711.8983 0.0000 -4730.4231 -4697.3683 329585.6008 -4730.4231 -4697.3683 PRESSURE: 832 -4864.95 -210.438 -88.1705 -210.438 -4959.79 56.5121 -88.1705 56.5121 -4506.87 GPRESSURE: 832 -4771.48 -209.953 -92.2769 -220.725 -4846.97 61.0639 -87.7992 68.3399 -4412.14 ENERGY: 832 2511.0161 3589.5347 5682.3463 12.5769 -87752.9968 1278.8650 0.0000 0.0000 0.0000 -74678.6578 0.0000 -74678.6578 -74678.6578 0.0000 -4777.2029 -4676.8619 329585.6008 -4777.2029 -4676.8619 LINE MINIMIZER BRACKET: DX 0.000638983 0.00127797 DU -3.23817 33.2405 DUDX -15339.3 5164.13 46859.1 PRESSURE: 833 -4803.2 -186.787 -102.684 -186.787 -4882.06 59.3575 -102.684 59.3575 -4496.36 GPRESSURE: 833 -4784.03 -185.601 -103.129 -194.96 -4855.85 54.4381 -104.472 61.1015 -4459.63 ENERGY: 833 2466.8663 3587.9509 5683.2753 12.1519 -87709.8223 1247.2974 0.0000 0.0000 0.0000 -74712.2805 0.0000 -74712.2805 -74712.2805 0.0000 -4727.2059 -4699.8380 329585.6008 -4727.2059 -4699.8380 LINE MINIMIZER BRACKET: DX 0.000477732 0.000161252 DU -3.6204 0.382233 DUDX -15339.3 -27.2011 5164.13 LINE MINIMIZER REDUCING GRADIENT FROM 33362.3 TO 33.3623 PRESSURE: 834 -4794.35 -184.828 -102.312 -184.828 -4875.34 65.6159 -102.312 65.6159 -4479.55 GPRESSURE: 834 -4787.59 -185.227 -105.215 -192.708 -4853.68 61.708 -103.685 66.9791 -4460.64 ENERGY: 834 2461.9639 3579.1576 5682.3485 11.5861 -87719.7905 1256.5345 0.0000 0.0000 0.0000 -74728.2000 0.0000 -74728.2000 -74728.2000 0.0000 -4716.4113 -4700.6361 329585.6008 -4716.4113 -4700.6361 PRESSURE: 835 -4794.58 -182.467 -102.149 -182.467 -4877.67 71.9076 -102.149 71.9076 -4471.77 GPRESSURE: 835 -4791.15 -184.72 -107.423 -190.325 -4851.35 69.0462 -103.014 72.9241 -4461.84 ENERGY: 835 2464.3109 3573.0801 5681.6325 11.2674 -87730.1363 1267.3083 0.0000 0.0000 0.0000 -74732.5372 0.0000 -74732.5372 -74732.5372 0.0000 -4714.6721 -4701.4452 329585.6008 -4714.6721 -4701.4452 PRESSURE: 836 -4821.31 -176.444 -102.305 -176.444 -4908.73 84.3906 -102.305 84.3906 -4483.36 GPRESSURE: 836 -4797.16 -183.18 -112.087 -185.017 -4845.36 83.7321 -101.904 84.8212 -4464.87 ENERGY: 836 2490.9325 3569.1106 5680.8266 11.3801 -87751.6488 1293.7017 0.0000 0.0000 0.0000 -74705.6973 0.0000 -74705.6973 -74705.6973 0.0000 -4737.8007 -4702.4625 329585.6008 -4737.8007 -4702.4625 LINE MINIMIZER BRACKET: DX 0.000652097 0.00130419 DU -4.33721 26.8399 DUDX -15595.5 2304.15 38733 PRESSURE: 837 -4794.11 -182.807 -102.151 -182.807 -4876.86 71.1177 -102.151 71.1177 -4472.34 GPRESSURE: 837 -4790.77 -184.806 -107.123 -190.653 -4851.65 68.1202 -103.084 72.1743 -4461.75 ENERGY: 837 2463.6016 3573.7094 5681.7128 11.2944 -87728.8232 1265.8342 0.0000 0.0000 0.0000 -74732.6707 0.0000 -74732.6707 -74732.6707 0.0000 -4714.4358 -4701.3886 329585.6008 -4714.4358 -4701.3886 LINE MINIMIZER BRACKET: DX 0.000568207 8.38904e-05 DU -4.47072 0.133508 DUDX -15595.5 -7.71442 2304.15 LINE MINIMIZER REDUCING GRADIENT FROM 34472.9 TO 34.4729 PRESSURE: 838 -4807.18 -180.192 -105.628 -180.192 -4875.77 72.3178 -105.628 72.3178 -4496.16 GPRESSURE: 838 -4790.82 -185.401 -110.753 -186.951 -4844.74 68.0239 -106.838 71.6855 -4474.91 ENERGY: 838 2462.9902 3569.0289 5680.6584 11.0339 -87747.9615 1276.5666 0.0000 0.0000 0.0000 -74747.6836 0.0000 -74747.6836 -74747.6836 0.0000 -4726.3689 -4703.4901 329585.6008 -4726.3689 -4703.4901 PRESSURE: 839 -4830.02 -177.339 -109.073 -177.339 -4884.1 73.3725 -109.073 73.3725 -4529.48 GPRESSURE: 839 -4791.1 -185.975 -114.277 -183.255 -4837.78 67.8834 -110.482 71.1792 -4488.66 ENERGY: 839 2470.7809 3567.6199 5679.8563 11.1134 -87767.4575 1288.8082 0.0000 0.0000 0.0000 -74749.2788 0.0000 -74749.2788 -74749.2788 0.0000 -4747.8664 -4705.8471 329585.6008 -4747.8664 -4705.8471 PRESSURE: 840 -4904.81 -170.784 -115.693 -170.784 -4929.39 75.0576 -115.693 75.0576 -4624.34 GPRESSURE: 840 -4792.13 -186.806 -120.869 -175.65 -4823.98 67.4058 -117.272 70.1147 -4517.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 2511.7513 3574.6852 5678.9948 12.2821 -87807.6405 1318.0494 0.0000 0.0000 0.0000 -74711.8778 0.0000 -74711.8778 -74711.8778 0.0000 -4819.5138 -4711.2529 329585.6008 -4819.5138 -4711.2529 LINE MINIMIZER BRACKET: DX 0.000632576 0.00126515 DU -1.59523 37.401 DUDX -13279 8055.62 51379.4 PRESSURE: 841 -4820.19 -178.462 -107.75 -178.462 -4879.77 73.02 -107.75 73.02 -4515.72 GPRESSURE: 841 -4790.98 -185.77 -112.929 -184.674 -4840.39 67.9791 -109.093 71.4076 -4483.41 ENERGY: 841 2466.8220 3567.7697 5680.1321 11.0432 -87759.9945 1283.9653 0.0000 0.0000 0.0000 -74750.2622 0.0000 -74750.2622 -74750.2622 0.0000 -4738.5592 -4704.9268 329585.6008 -4738.5592 -4704.9268 LINE MINIMIZER BRACKET: DX 0.000391696 0.000240881 DU -2.57863 0.983393 DUDX -13279 -88.6941 8055.62 PRESSURE: 842 -4821.12 -178.376 -107.888 -178.376 -4880.13 73.0584 -107.888 73.0584 -4517 GPRESSURE: 842 -4791 -185.816 -113.069 -184.557 -4840.11 67.9724 -109.238 71.3867 -4483.9 ENERGY: 842 2467.1629 3567.7332 5680.1029 11.0480 -87760.7289 1284.4395 0.0000 0.0000 0.0000 -74750.2423 0.0000 -74750.2423 -74750.2423 0.0000 -4739.4165 -4705.0060 329585.6008 -4739.4165 -4705.0060 LINE MINIMIZER BRACKET: DX 0.000391696 2.40881e-05 DU -2.57863 0.019883 DUDX -13279 -88.6941 724.682 PRESSURE: 843 -4820.27 -178.451 -107.762 -178.451 -4879.82 73.0233 -107.762 73.0233 -4515.84 GPRESSURE: 843 -4790.98 -185.772 -112.941 -184.66 -4840.38 67.9774 -109.105 71.4047 -4483.45 ENERGY: 843 2466.8555 3567.7658 5680.1292 11.0436 -87760.0681 1284.0127 0.0000 0.0000 0.0000 -74750.2613 0.0000 -74750.2613 -74750.2613 0.0000 -4738.6446 -4704.9349 329585.6008 -4738.6446 -4704.9349 LINE MINIMIZER BRACKET: DX 0.000391696 2.40881e-06 DU -2.57863 0.000848356 DUDX -13279 -88.6941 -7.32684 PRESSURE: 844 -4820.19 -178.462 -107.75 -178.462 -4879.77 73.02 -107.75 73.02 -4515.72 GPRESSURE: 844 -4790.98 -185.77 -112.929 -184.674 -4840.39 67.9791 -109.093 71.4076 -4483.41 ENERGY: 844 2466.8220 3567.7697 5680.1321 11.0432 -87759.9945 1283.9653 0.0000 0.0000 0.0000 -74750.2622 0.0000 -74750.2622 -74750.2622 0.0000 -4738.5592 -4704.9268 329585.6008 -4738.5592 -4704.9268 LINE MINIMIZER REDUCING GRADIENT FROM 32827.5 TO 32.8275 PRESSURE: 845 -4862.98 -183.291 -102.504 -183.291 -4911.89 68.1749 -102.504 68.1749 -4508.8 GPRESSURE: 845 -4802.78 -193.412 -105.482 -188.066 -4853.1 64.8451 -103.439 68.8808 -4461.18 ENERGY: 845 2470.4344 3569.4777 5679.1504 11.0989 -87789.6234 1295.0874 0.0000 0.0000 0.0000 -74764.3747 0.0000 -74764.3747 -74764.3747 0.0000 -4761.2212 -4705.6845 329585.6008 -4761.2212 -4705.6845 PRESSURE: 846 -4914.97 -187.802 -97.0646 -187.802 -4953.39 63.0872 -97.0646 63.0872 -4511.22 GPRESSURE: 846 -4814.61 -200.989 -97.8197 -191.4 -4866.06 61.6185 -97.5599 66.3136 -4439.53 ENERGY: 846 2483.1974 3574.5568 5678.3599 11.2775 -87819.5592 1307.5675 0.0000 0.0000 0.0000 -74764.6001 0.0000 -74764.6001 -74764.6001 0.0000 -4793.1934 -4706.7305 329585.6008 -4793.1934 -4706.7305 PRESSURE: 847 -5046.78 -196.203 -86.0032 -196.203 -5064.23 52.2695 -86.0032 52.2695 -4543.85 GPRESSURE: 847 -4838.54 -216.18 -82.2371 -198.132 -4892.39 54.9606 -85.5535 61.02 -4397.66 ENERGY: 847 2536.3114 3594.8879 5677.3485 11.9928 -87880.3677 1336.7745 0.0000 0.0000 0.0000 -74723.0527 0.0000 -74723.0527 -74723.0527 0.0000 -4884.9531 -4709.5291 329585.6008 -4884.9531 -4709.5291 LINE MINIMIZER BRACKET: DX 0.000641464 0.00128293 DU -0.225448 41.5475 DUDX -11218.9 10495.2 54433 PRESSURE: 848 -4888.72 -185.682 -99.7196 -185.682 -4932.27 65.5497 -99.7196 65.5497 -4508.92 GPRESSURE: 848 -4808.93 -197.358 -101.55 -189.818 -4859.9 63.1642 -100.436 67.5287 -4449.97 ENERGY: 848 2475.8789 3571.6777 5678.7185 11.1759 -87805.0989 1301.3575 0.0000 0.0000 0.0000 -74766.2903 0.0000 -74766.2903 -74766.2903 0.0000 -4776.6361 -4706.2627 329585.6008 -4776.6361 -4706.2627 LINE MINIMIZER BRACKET: DX 0.000331125 0.00031034 DU -1.91565 1.69021 DUDX -11218.9 -26.5214 10495.2 LINE MINIMIZER REDUCING GRADIENT FROM 31145.9 TO 31.1459 PRESSURE: 849 -4873.07 -177.738 -109.288 -177.738 -4916.48 60.6049 -109.288 60.6049 -4505.96 GPRESSURE: 849 -4792.2 -190.961 -107.799 -179.97 -4841.22 60.8497 -106.919 63.5692 -4452.91 ENERGY: 849 2472.8165 3576.6002 5677.6324 11.1493 -87830.5306 1311.4659 0.0000 0.0000 0.0000 -74780.8663 0.0000 -74780.8663 -74780.8663 0.0000 -4765.1696 -4695.4451 329585.6008 -4765.1696 -4695.4451 PRESSURE: 850 -4865.97 -169.786 -119.037 -169.786 -4909.27 55.5599 -119.037 55.5599 -4511.37 GPRESSURE: 850 -4775.5 -184.913 -114.222 -170.435 -4822.46 58.4043 -113.522 59.4614 -4455.96 TIMING: 850 CPU: 360.784, 0.534825/step Wall: 360.784, 0.534825/step, 0.467972 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 2477.0358 3584.2956 5676.7458 11.2834 -87856.1167 1322.7971 0.0000 0.0000 0.0000 -74783.9589 0.0000 -74783.9589 -74783.9589 0.0000 -4762.2019 -4684.6404 329585.6008 -4762.2019 -4684.6404 PRESSURE: 851 -4877.86 -152.85 -139.034 -152.85 -4920.94 45.3402 -139.034 45.3402 -4547.83 GPRESSURE: 851 -4742.49 -172.787 -127.512 -151.268 -4785.03 53.2415 -127.054 50.9801 -4462.86 ENERGY: 851 2507.4379 3608.0014 5675.5707 12.0338 -87908.2284 1349.2639 0.0000 0.0000 0.0000 -74755.9208 0.0000 -74755.9208 -74755.9208 0.0000 -4782.2074 -4663.4600 329585.6008 -4782.2074 -4663.4600 LINE MINIMIZER BRACKET: DX 0.000648856 0.00129771 DU -3.09259 28.0381 DUDX -13675.3 3862.45 39305 PRESSURE: 852 -4866.79 -171.609 -116.835 -171.609 -4910.13 56.6632 -116.835 56.6632 -4509.46 GPRESSURE: 852 -4779.21 -186.283 -112.774 -172.581 -4826.67 58.9292 -112.031 60.3574 -4455.3 ENERGY: 852 2475.4581 3582.3325 5676.9269 11.2394 -87850.3751 1320.1532 0.0000 0.0000 0.0000 -74784.2650 0.0000 -74784.2650 -74784.2650 0.0000 -4762.1275 -4687.0585 329585.6008 -4762.1275 -4687.0585 LINE MINIMIZER BRACKET: DX 0.000503632 0.000145224 DU -3.39865 0.306064 DUDX -13675.3 -70.4864 3862.45 PRESSURE: 853 -4866.7 -171.419 -117.064 -171.419 -4910.04 56.5624 -117.064 56.5624 -4509.65 GPRESSURE: 853 -4778.86 -186.137 -112.926 -172.358 -4826.26 58.887 -112.189 60.2766 -4455.38 ENERGY: 853 2475.5994 3582.5226 5676.9083 11.2435 -87850.9618 1320.4148 0.0000 0.0000 0.0000 -74784.2732 0.0000 -74784.2732 -74784.2732 0.0000 -4762.1310 -4686.8326 329585.6008 -4762.1310 -4686.8326 LINE MINIMIZER BRACKET: DX 1.45224e-05 0.000130701 DU -0.00822823 0.314293 DUDX -70.4864 322.461 3862.45 PRESSURE: 854 -4866.72 -171.454 -117.034 -171.454 -4910.06 56.5822 -117.034 56.5822 -4509.62 GPRESSURE: 854 -4778.93 -186.163 -112.909 -172.398 -4826.34 58.8962 -112.171 60.2929 -4455.37 ENERGY: 854 2475.5735 3582.4880 5676.9117 11.2427 -87850.8597 1320.3673 0.0000 0.0000 0.0000 -74784.2764 0.0000 -74784.2764 -74784.2764 0.0000 -4762.1351 -4686.8788 329585.6008 -4762.1351 -4686.8788 LINE MINIMIZER BRACKET: DX 1.18887e-05 2.63365e-06 DU -0.0114691 0.00324082 DUDX -70.4864 251.21 322.461 PRESSURE: 855 -4866.73 -171.47 -117.016 -171.47 -4910.07 56.5914 -117.016 56.5914 -4509.6 GPRESSURE: 855 -4778.96 -186.176 -112.898 -172.418 -4826.37 58.9006 -112.16 60.3004 -4455.36 ENERGY: 855 2475.5615 3582.4719 5676.9133 11.2424 -87850.8105 1320.3451 0.0000 0.0000 0.0000 -74784.2764 0.0000 -74784.2764 -74784.2764 0.0000 -4762.1352 -4686.8984 329585.6008 -4762.1352 -4686.8984 LINE MINIMIZER BRACKET: DX 1.22812e-06 2.63365e-06 DU -7.36637e-05 0.00324082 DUDX 217.956 251.21 322.461 PRESSURE: 856 -4866.72 -171.454 -117.034 -171.454 -4910.06 56.5822 -117.034 56.5822 -4509.62 GPRESSURE: 856 -4778.93 -186.163 -112.909 -172.398 -4826.34 58.8962 -112.171 60.2929 -4455.37 ENERGY: 856 2475.5735 3582.4880 5676.9117 11.2427 -87850.8597 1320.3673 0.0000 0.0000 0.0000 -74784.2764 0.0000 -74784.2764 -74784.2764 0.0000 -4762.1351 -4686.8788 329585.6008 -4762.1351 -4686.8788 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 35321.7 TO 35.3217 PRESSURE: 857 -4732.07 -269.202 -54.5908 -269.202 -4690.82 75.4846 -54.5908 75.4846 -4349.92 GPRESSURE: 857 -4972.54 -271.898 -73.7941 -277.769 -4893.13 65.7406 -63.2477 62.1784 -4509.88 ENERGY: 857 2683.5996 3626.3632 5676.5053 10.9795 -87809.0692 1308.8653 0.0000 0.0000 0.0000 -74502.7563 0.0000 -74502.7563 -74502.7563 0.0000 -4590.9380 -4791.8530 329585.6008 -4590.9380 -4791.8530 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 281.52 DUDX -35321.7 -35321.7 172647 PRESSURE: 858 -4833.75 -188.921 -105.254 -188.921 -4865.22 60.6668 -105.254 60.6668 -4472.33 GPRESSURE: 858 -4804.74 -201.213 -104.632 -190.703 -4833.24 60.376 -102.18 61.0015 -4458.92 ENERGY: 858 2462.5543 3579.6274 5676.5495 10.8868 -87843.7517 1317.6041 0.0000 0.0000 0.0000 -74796.5295 0.0000 -74796.5295 -74796.5295 0.0000 -4723.7662 -4698.9666 329585.6008 -4723.7662 -4698.9666 LINE MINIMIZER BRACKET: DX 0.000695217 0.00340078 DU -12.2531 293.773 DUDX -35321.7 4.15639 172647 LINE MINIMIZER REDUCING GRADIENT FROM 25619.8 TO 25.6198 PRESSURE: 859 -4785.49 -180.681 -108.021 -180.681 -4826.8 65.1575 -108.021 65.1575 -4448.28 GPRESSURE: 859 -4792.54 -189.659 -109.047 -181.894 -4825.28 64.5486 -104.939 64.8735 -4457.52 ENERGY: 859 2455.9524 3578.8404 5676.3438 10.6527 -87844.4357 1314.6601 0.0000 0.0000 0.0000 -74807.9863 0.0000 -74807.9863 -74807.9863 0.0000 -4686.8560 -4691.7817 329585.6008 -4686.8560 -4691.7817 LDB: ============= START OF LOAD BALANCING ============== 365.281 LDB: ============== END OF LOAD BALANCING =============== 365.281 LDB: =============== DONE WITH MIGRATION ================ 365.281 PRESSURE: 860 -4738.91 -172.359 -110.747 -172.359 -4789.72 69.5843 -110.747 69.5843 -4425.56 GPRESSURE: 860 -4781.02 -178.062 -113.499 -173.053 -4817.68 68.7265 -107.731 68.7625 -4456.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 2453.6156 3579.7959 5676.2276 10.5243 -87845.1767 1311.9671 0.0000 0.0000 0.0000 -74813.0460 0.0000 -74813.0460 -74813.0460 0.0000 -4651.3957 -4685.0421 329585.6008 -4651.3957 -4685.0421 PRESSURE: 861 -4650.77 -155.356 -115.965 -155.356 -4719.23 78.3018 -115.965 78.3018 -4383.96 GPRESSURE: 861 -4759.99 -154.632 -122.392 -155.159 -4803.24 77.1781 -113.299 76.6534 -4454.97 ENERGY: 861 2461.7799 3586.9275 5676.2654 10.5887 -87846.6746 1307.3267 0.0000 0.0000 0.0000 -74803.7863 0.0000 -74803.7863 -74803.7863 0.0000 -4584.6540 -4672.7334 329585.6008 -4584.6540 -4672.7334 LINE MINIMIZER BRACKET: DX 0.000574586 0.00114917 DU -5.05973 9.25976 DUDX -14403.9 -3173.09 19332.5 PRESSURE: 862 -4726.04 -169.972 -111.502 -169.972 -4779.48 70.8117 -111.502 70.8117 -4419.41 GPRESSURE: 862 -4777.87 -174.76 -114.755 -170.531 -4815.59 69.8985 -108.519 69.8518 -4456.19 ENERGY: 862 2453.7296 3580.3814 5676.2111 10.5073 -87845.3958 1311.2515 0.0000 0.0000 0.0000 -74813.3149 0.0000 -74813.3149 -74813.3149 0.0000 -4641.6393 -4683.2183 329585.6008 -4641.6393 -4683.2183 LINE MINIMIZER BRACKET: DX 0.00016234 0.000986833 DU -0.268828 9.52859 DUDX -3173.09 2.6555 19332.5 LINE MINIMIZER REDUCING GRADIENT FROM 36258.2 TO 36.2582 PRESSURE: 863 -4729.83 -175.924 -109.724 -175.924 -4783.74 69.1658 -109.724 69.1658 -4420.41 GPRESSURE: 863 -4782.03 -178.01 -113.06 -175.454 -4820.27 69.1529 -105.459 69.6813 -4451.47 ENERGY: 863 2454.1237 3583.7288 5676.1149 10.5350 -87859.4790 1309.2638 0.0000 0.0000 0.0000 -74825.7127 0.0000 -74825.7127 -74825.7127 0.0000 -4644.6633 -4684.5889 329585.6008 -4644.6633 -4684.5889 PRESSURE: 864 -4734.96 -181.9 -107.915 -181.9 -4789.37 67.5613 -107.915 67.5613 -4422.89 GPRESSURE: 864 -4786.25 -181.296 -111.331 -180.419 -4825.06 68.4926 -102.366 69.6052 -4446.95 ENERGY: 864 2457.4527 3588.4753 5676.0940 10.6182 -87873.6035 1307.6440 0.0000 0.0000 0.0000 -74833.3194 0.0000 -74833.3194 -74833.3194 0.0000 -4649.0756 -4686.0875 329585.6008 -4649.0756 -4686.0875 PRESSURE: 865 -4749.35 -193.839 -104.47 -193.839 -4804.6 64.3266 -104.47 64.3266 -4431.82 GPRESSURE: 865 -4794.96 -187.879 -108.027 -190.373 -4834.95 67.2795 -96.3163 69.5957 -4438.06 ENERGY: 865 2472.8813 3602.1668 5676.2797 10.9455 -87901.8408 1305.4910 0.0000 0.0000 0.0000 -74834.0765 0.0000 -74834.0765 -74834.0765 0.0000 -4661.9206 -4689.3252 329585.6008 -4661.9206 -4689.3252 PRESSURE: 866 -4794.91 -217.661 -98.2213 -217.661 -4851.41 57.9941 -98.2213 57.9941 -4466.31 GPRESSURE: 866 -4813.78 -201.109 -101.986 -210.385 -4856.49 65.5369 -84.71 70.4084 -4421.61 ENERGY: 866 2538.6295 3646.3458 5677.5667 12.2117 -87958.6391 1305.4309 0.0000 0.0000 0.0000 -74778.4545 0.0000 -74778.4545 -74778.4545 0.0000 -4704.2094 -4697.2954 329585.6008 -4704.2094 -4697.2954 LINE MINIMIZER BRACKET: DX 0.000817785 0.00163557 DU -0.75717 55.622 DUDX -12703.3 10727.2 57291.2 PRESSURE: 867 -4742.06 -188.356 -106.066 -188.356 -4796.93 65.8349 -106.066 65.8349 -4427.04 GPRESSURE: 867 -4790.92 -184.859 -109.561 -185.801 -4830.34 67.8353 -99.1167 69.5906 -4442.12 ENERGY: 867 2464.3301 3595.1696 5676.1564 10.7686 -87888.8473 1306.3034 0.0000 0.0000 0.0000 -74836.1193 0.0000 -74836.1193 -74836.1193 0.0000 -4655.3431 -4687.7958 329585.6008 -4655.3431 -4687.7958 LINE MINIMIZER BRACKET: DX 0.00044138 0.000376404 DU -2.79991 2.04274 DUDX -12703.3 -42.9338 10727.2 PRESSURE: 868 -4742.75 -188.9 -105.899 -188.9 -4797.66 65.6964 -105.899 65.6964 -4427.47 GPRESSURE: 868 -4791.33 -185.157 -109.401 -186.253 -4830.81 67.7905 -98.8292 69.6014 -4441.71 ENERGY: 868 2465.0740 3595.8159 5676.1658 10.7843 -87890.1531 1306.2085 0.0000 0.0000 0.0000 -74836.1045 0.0000 -74836.1045 -74836.1045 0.0000 -4655.9570 -4687.9522 329585.6008 -4655.9570 -4687.9522 LINE MINIMIZER BRACKET: DX 0.00044138 3.76404e-05 DU -2.79991 0.0147235 DUDX -12703.3 -42.9338 1035.04 PRESSURE: 869 -4742.13 -188.411 -106.052 -188.411 -4797 65.8212 -106.052 65.8212 -4427.08 GPRESSURE: 869 -4790.96 -184.889 -109.549 -185.846 -4830.39 67.8313 -99.0911 69.5915 -4442.08 ENERGY: 869 2464.4034 3595.2337 5676.1573 10.7701 -87888.9771 1306.2938 0.0000 0.0000 0.0000 -74836.1188 0.0000 -74836.1188 -74836.1188 0.0000 -4655.4030 -4687.8104 329585.6008 -4655.4030 -4687.8104 LINE MINIMIZER BRACKET: DX 0.00044138 3.76404e-06 DU -2.79991 0.000431569 DUDX -12703.3 -42.9338 64.9049 PRESSURE: 870 -4742.07 -188.365 -106.064 -188.365 -4796.94 65.8343 -106.064 65.8343 -4427.05 GPRESSURE: 870 -4790.93 -184.864 -109.56 -185.808 -4830.35 67.8362 -99.1132 69.5918 -4442.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 2464.3400 3595.1783 5676.1565 10.7688 -87888.8651 1306.3021 0.0000 0.0000 0.0000 -74836.1193 0.0000 -74836.1193 -74836.1193 0.0000 -4655.3514 -4687.7978 329585.6008 -4655.3514 -4687.7978 LINE MINIMIZER BRACKET: DX 5.12739e-07 3.2513e-06 DU -6.53669e-05 0.000496936 DUDX -42.9338 -28.2416 64.9049 LINE MINIMIZER REDUCING GRADIENT FROM 44718.7 TO 44.7187 PRESSURE: 871 -4744.47 -183.927 -120.673 -183.927 -4798.47 65.6874 -120.673 65.6874 -4448.13 GPRESSURE: 871 -4775.69 -177.988 -122.614 -180.792 -4825.78 63.2928 -113.494 65.2916 -4442.79 ENERGY: 871 2468.6605 3601.2441 5675.8222 11.0366 -87916.5135 1302.3765 0.0000 0.0000 0.0000 -74857.3736 0.0000 -74857.3736 -74857.3736 0.0000 -4663.6892 -4681.4216 329585.6008 -4663.6892 -4681.4216 PRESSURE: 872 -4754.94 -179.109 -135.651 -179.109 -4807.12 65.204 -135.651 65.204 -4476.35 GPRESSURE: 872 -4761.45 -170.739 -136.013 -175.42 -4821.17 58.4495 -128.163 60.7051 -4443.52 ENERGY: 872 2488.7603 3612.6164 5675.7301 11.4704 -87944.3443 1300.4253 0.0000 0.0000 0.0000 -74855.3418 0.0000 -74855.3418 -74855.3418 0.0000 -4679.4716 -4675.3801 329585.6008 -4679.4716 -4675.3801 LINE MINIMIZER BRACKET: DX 0.000737713 0.000737713 DU -21.2543 2.03178 DUDX -44718.7 -13043.3 18668.1 PRESSURE: 873 -4747.81 -181.979 -126.84 -181.979 -4801.15 65.496 -126.84 65.496 -4458.85 GPRESSURE: 873 -4769.69 -175.034 -128.133 -178.614 -4823.85 61.2919 -119.545 63.3984 -4443.02 ENERGY: 873 2475.0401 3605.2964 5675.7550 11.1957 -87927.9546 1301.3349 0.0000 0.0000 0.0000 -74859.3324 0.0000 -74859.3324 -74859.3324 0.0000 -4669.2680 -4678.8526 329585.6008 -4669.2680 -4678.8526 LINE MINIMIZER BRACKET: DX 0.00030455 0.000433164 DU -1.95879 3.99057 DUDX -13043.3 41.2423 18668.1 LINE MINIMIZER REDUCING GRADIENT FROM 37313.2 TO 37.3132 PRESSURE: 874 -4745.57 -181.624 -122.101 -181.624 -4793.94 69.0661 -122.101 69.0661 -4451.06 GPRESSURE: 874 -4781.01 -174.761 -123.827 -177.975 -4833.11 62.2697 -116.032 64.0015 -4450.85 ENERGY: 874 2468.2168 3602.4252 5675.4695 11.2772 -87928.8256 1299.9492 0.0000 0.0000 0.0000 -74871.4876 0.0000 -74871.4876 -74871.4876 0.0000 -4663.5234 -4688.3233 329585.6008 -4663.5234 -4688.3233 PRESSURE: 875 -4744.73 -181.15 -117.444 -181.15 -4788.06 72.4243 -117.444 72.4243 -4444.88 GPRESSURE: 875 -4792.24 -174.392 -119.607 -177.255 -4842.18 63.1234 -112.616 64.4695 -4458.7 ENERGY: 875 2464.4230 3600.6144 5675.2221 11.4047 -87929.6770 1298.9778 0.0000 0.0000 0.0000 -74879.0349 0.0000 -74879.0349 -74879.0349 0.0000 -4659.2253 -4697.7026 329585.6008 -4659.2253 -4697.7026 PRESSURE: 876 -4747.78 -180.025 -108.127 -180.025 -4780.43 78.8883 -108.127 78.8883 -4437.32 GPRESSURE: 876 -4814.95 -173.536 -111.182 -175.739 -4859.85 64.8371 -105.819 65.391 -4474.39 ENERGY: 876 2465.9068 3600.1730 5674.8438 11.7968 -87931.4837 1298.2612 0.0000 0.0000 0.0000 -74880.5022 0.0000 -74880.5022 -74880.5022 0.0000 -4655.1760 -4716.3959 329585.6008 -4655.1760 -4716.3959 PRESSURE: 877 -4772.22 -176.957 -90.2837 -176.957 -4781.96 90.4173 -90.2837 90.4173 -4441.08 GPRESSURE: 877 -4860.85 -171.321 -95.1608 -172.348 -4893.76 67.962 -93.1361 66.8121 -4505.53 ENERGY: 877 2505.0782 3612.0116 5674.5627 13.1254 -87935.2868 1301.6339 0.0000 0.0000 0.0000 -74828.8752 0.0000 -74828.8752 -74828.8752 0.0000 -4665.0872 -4753.3785 329585.6008 -4665.0872 -4753.3785 LINE MINIMIZER BRACKET: DX 0.000771237 0.00154247 DU -1.46729 51.6271 DUDX -13632.6 9966.76 57019.2 PRESSURE: 878 -4745.74 -180.548 -111.995 -180.548 -4782.92 76.2297 -111.995 76.2297 -4439.68 GPRESSURE: 878 -4805.37 -173.935 -114.674 -176.409 -4852.47 64.1247 -108.623 65.0229 -4467.76 ENERGY: 878 2463.8121 3599.8419 5674.9836 11.6099 -87930.6883 1298.3643 0.0000 0.0000 0.0000 -74882.0764 0.0000 -74882.0764 -74882.0764 0.0000 -4656.1132 -4708.5328 329585.6008 -4656.1132 -4708.5328 LINE MINIMIZER BRACKET: DX 0.000447429 0.000323808 DU -3.04143 1.57414 DUDX -13632.6 66.8338 9966.76 PRESSURE: 879 -4745.56 -180.64 -112.513 -180.64 -4783.35 75.8449 -112.513 75.8449 -4440.09 GPRESSURE: 879 -4804.07 -174.01 -115.14 -176.523 -4851.45 64.0163 -108.997 64.9564 -4466.85 ENERGY: 879 2463.6901 3599.8550 5675.0051 11.5867 -87930.5888 1298.4010 0.0000 0.0000 0.0000 -74882.0510 0.0000 -74882.0510 -74882.0510 0.0000 -4656.3370 -4707.4554 329585.6008 -4656.3370 -4707.4554 LDB: ============= START OF LOAD BALANCING ============== 373.092 LDB: ============== END OF LOAD BALANCING =============== 373.092 LDB: =============== DONE WITH MIGRATION ================ 373.092 LINE MINIMIZER BRACKET: DX 4.47429e-05 0.000323808 DU -0.0253919 1.57414 DUDX -1301.87 66.8338 9966.76 PRESSURE: 880 -4745.71 -180.557 -112.043 -180.557 -4782.97 76.1916 -112.043 76.1916 -4439.72 GPRESSURE: 880 -4805.24 -173.942 -114.717 -176.421 -4852.37 64.1144 -108.657 65.0168 -4467.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 2463.7981 3599.8426 5674.9857 11.6076 -87930.6783 1298.3678 0.0000 0.0000 0.0000 -74882.0766 0.0000 -74882.0766 -74882.0766 0.0000 -4656.1348 -4708.4255 329585.6008 -4656.1348 -4708.4255 LINE MINIMIZER BRACKET: DX 4.02686e-05 4.47429e-06 DU -0.025636 0.000244082 DUDX -1301.87 -70.0341 66.8338 PRESSURE: 881 -4745.72 -180.556 -112.031 -180.556 -4782.96 76.2019 -112.031 76.2019 -4439.71 GPRESSURE: 881 -4805.28 -173.941 -114.707 -176.419 -4852.4 64.1168 -108.649 65.0181 -4467.69 ENERGY: 881 2463.8020 3599.8424 5674.9851 11.6083 -87930.6827 1298.3668 0.0000 0.0000 0.0000 -74882.0781 0.0000 -74882.0781 -74882.0781 0.0000 -4656.1305 -4708.4573 329585.6008 -4656.1305 -4708.4573 LINE MINIMIZER BRACKET: DX 1.25757e-06 3.21672e-06 DU -0.00151584 0.00175992 DUDX -70.0341 -31.5654 66.8338 LINE MINIMIZER REDUCING GRADIENT FROM 34756.6 TO 34.7566 PRESSURE: 882 -4765.81 -174.181 -108.137 -174.181 -4799.3 62.6469 -108.137 62.6469 -4459.57 GPRESSURE: 882 -4813.05 -170.544 -111.925 -172.5 -4850.19 54.249 -105.144 54.7433 -4485.63 ENERGY: 882 2456.2242 3591.2503 5674.4565 11.5709 -87931.7766 1298.6248 0.0000 0.0000 0.0000 -74899.6499 0.0000 -74899.6499 -74899.6499 0.0000 -4674.8943 -4716.2908 329585.6008 -4674.8943 -4716.2908 PRESSURE: 883 -4790.55 -167.873 -104.178 -167.873 -4820.69 48.7946 -104.178 48.7946 -4485.13 GPRESSURE: 883 -4820.69 -167.258 -109.06 -168.716 -4848 44.3246 -101.543 44.3981 -4504.08 ENERGY: 883 2459.1286 3586.3352 5674.1064 11.6931 -87933.0086 1300.1479 0.0000 0.0000 0.0000 -74901.5974 0.0000 -74901.5974 -74901.5974 0.0000 -4698.7902 -4724.2540 329585.6008 -4698.7902 -4724.2540 PRESSURE: 884 -4853.1 -155.412 -95.867 -155.412 -4878.5 19.9742 -95.867 19.9742 -4553.28 GPRESSURE: 884 -4834.6 -161.018 -102.859 -161.505 -4843.66 24.0942 -93.8371 23.2383 -4542.45 ENERGY: 884 2496.3853 3587.5621 5673.9392 12.4321 -87935.5374 1306.9314 0.0000 0.0000 0.0000 -74858.2873 0.0000 -74858.2873 -74858.2873 0.0000 -4761.6264 -4740.2359 329585.6008 -4761.6264 -4740.2359 LINE MINIMIZER BRACKET: DX 0.000730339 0.00146068 DU -1.94749 43.31 DUDX -13287.3 8168.72 51090.8 PRESSURE: 885 -4780.66 -170.206 -105.691 -170.206 -4812.03 54.0731 -105.691 54.0731 -4474.8 GPRESSURE: 885 -4817.81 -168.447 -110.165 -170.092 -4848.82 48.0942 -102.923 48.3261 -4497.03 ENERGY: 885 2456.8031 3587.7557 5674.2174 11.6281 -87932.5138 1299.4262 0.0000 0.0000 0.0000 -74902.6832 0.0000 -74902.6832 -74902.6832 0.0000 -4689.1622 -4721.2193 329585.6008 -4689.1622 -4721.2193 LINE MINIMIZER BRACKET: DX 0.000455038 0.000275301 DU -3.0333 1.0858 DUDX -13287.3 81.573 8168.72 PRESSURE: 886 -4779.07 -170.59 -105.94 -170.59 -4810.64 54.9301 -105.94 54.9301 -4473.14 GPRESSURE: 886 -4817.31 -168.643 -110.345 -170.318 -4848.93 48.7056 -103.151 48.9645 -4495.85 ENERGY: 886 2456.5622 3588.0409 5674.2382 11.6196 -87932.4147 1299.3241 0.0000 0.0000 0.0000 -74902.6297 0.0000 -74902.6297 -74902.6297 0.0000 -4687.6187 -4720.6963 329585.6008 -4687.6187 -4720.6963 LINE MINIMIZER BRACKET: DX 4.55038e-05 0.000275301 DU -0.0534635 1.0858 DUDX -1255.15 81.573 8168.72 PRESSURE: 887 -4780.5 -170.239 -105.717 -170.239 -4811.89 54.1588 -105.717 54.1588 -4474.62 GPRESSURE: 887 -4817.76 -168.461 -110.184 -170.109 -4848.83 48.155 -102.947 48.3904 -4496.91 ENERGY: 887 2456.7772 3587.7836 5674.2195 11.6272 -87932.5005 1299.4158 0.0000 0.0000 0.0000 -74902.6772 0.0000 -74902.6772 -74902.6772 0.0000 -4689.0030 -4721.1631 329585.6008 -4689.0030 -4721.1631 LINE MINIMIZER BRACKET: DX 4.55038e-06 0.000275301 DU -0.00599566 1.0858 DUDX -52.0759 81.573 8168.72 PRESSURE: 888 -4780.64 -170.209 -105.693 -170.209 -4812.01 54.082 -105.693 54.082 -4474.78 GPRESSURE: 888 -4817.8 -168.448 -110.166 -170.093 -4848.82 48.1005 -102.925 48.3329 -4497.02 ENERGY: 888 2456.8005 3587.7585 5674.2176 11.6280 -87932.5107 1299.4252 0.0000 0.0000 0.0000 -74902.6808 0.0000 -74902.6808 -74902.6808 0.0000 -4689.1442 -4721.2116 329585.6008 -4689.1442 -4721.2116 LINE MINIMIZER BRACKET: DX 4.55038e-07 0.000275301 DU -0.00232071 1.0858 DUDX 68.2156 81.573 8168.72 PRESSURE: 889 -4780.66 -170.206 -105.691 -170.206 -4812.03 54.0731 -105.691 54.0731 -4474.8 GPRESSURE: 889 -4817.81 -168.447 -110.165 -170.092 -4848.82 48.0942 -102.923 48.3261 -4497.03 ENERGY: 889 2456.8031 3587.7557 5674.2174 11.6281 -87932.5138 1299.4262 0.0000 0.0000 0.0000 -74902.6832 0.0000 -74902.6832 -74902.6832 0.0000 -4689.1622 -4721.2193 329585.6008 -4689.1622 -4721.2193 LINE MINIMIZER REDUCING GRADIENT FROM 33864.4 TO 33.8644 PRESSURE: 890 -4858.78 -176.101 -113.674 -176.101 -4895.43 55.6383 -113.674 55.6383 -4519.32 GPRESSURE: 890 -4832.64 -177.753 -113.676 -178.149 -4864.67 53.5724 -108.7 52.0616 -4496.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 2465.5575 3581.9944 5673.7550 11.4396 -87952.8648 1302.2260 0.0000 0.0000 0.0000 -74917.8924 0.0000 -74917.8924 -74917.8924 0.0000 -4757.8454 -4731.3616 329585.6008 -4757.8454 -4731.3616 PRESSURE: 891 -4941.03 -182.235 -121.438 -182.235 -4983.35 57.1401 -121.438 57.1401 -4569.16 GPRESSURE: 891 -4847.45 -187.292 -116.996 -186.458 -4880.74 59.079 -114.218 55.798 -4497.27 ENERGY: 891 2485.6083 3580.0953 5673.4833 11.4139 -87973.1407 1306.1005 0.0000 0.0000 0.0000 -74916.4394 0.0000 -74916.4394 -74916.4394 0.0000 -4831.1809 -4741.8198 329585.6008 -4831.1809 -4741.8198 LINE MINIMIZER BRACKET: DX 0.000689646 0.000689646 DU -15.2092 1.45293 DUDX -33864.4 -9961.8 13992.3 PRESSURE: 892 -4892.18 -178.616 -116.911 -178.616 -4931.1 56.2748 -116.911 56.2748 -4539.14 GPRESSURE: 892 -4838.71 -181.675 -115.079 -181.561 -4871.2 55.8503 -111.018 53.6118 -4496.78 ENERGY: 892 2472.4607 3580.7433 5673.6198 11.4091 -87961.1757 1303.6952 0.0000 0.0000 0.0000 -74919.2476 0.0000 -74919.2476 -74919.2476 0.0000 -4787.4697 -4735.5607 329585.6008 -4787.4697 -4735.5607 LINE MINIMIZER BRACKET: DX 0.000284628 0.000405018 DU -1.35526 2.80819 DUDX -9961.8 -82.2064 13992.3 PRESSURE: 893 -4896.98 -178.967 -117.377 -178.967 -4936.23 56.363 -117.377 56.363 -4542.07 GPRESSURE: 893 -4839.57 -182.226 -115.283 -182.038 -4872.13 56.1727 -111.351 53.8305 -4496.83 ENERGY: 893 2473.5996 3580.6187 5673.6032 11.4070 -87962.3672 1303.9191 0.0000 0.0000 0.0000 -74919.2196 0.0000 -74919.2196 -74919.2196 0.0000 -4791.7613 -4736.1748 329585.6008 -4791.7613 -4736.1748 LINE MINIMIZER BRACKET: DX 0.000284628 4.05018e-05 DU -1.35526 0.0280495 DUDX -9961.8 -82.2064 1324.37 PRESSURE: 894 -4892.66 -178.651 -116.955 -178.651 -4931.6 56.2806 -116.955 56.2806 -4539.43 GPRESSURE: 894 -4838.79 -181.73 -115.096 -181.609 -4871.29 55.8801 -111.048 53.6308 -4496.78 ENERGY: 894 2472.5728 3580.7302 5673.6182 11.4089 -87961.2934 1303.7174 0.0000 0.0000 0.0000 -74919.2459 0.0000 -74919.2459 -74919.2459 0.0000 -4787.8964 -4735.6203 329585.6008 -4787.8964 -4735.6203 LINE MINIMIZER BRACKET: DX 0.000284628 4.05018e-06 DU -1.35526 0.00169657 DUDX -9961.8 -82.2064 58.4316 PRESSURE: 895 -4892.23 -178.62 -116.915 -178.62 -4931.15 56.2758 -116.915 56.2758 -4539.17 GPRESSURE: 895 -4838.71 -181.681 -115.08 -181.566 -4871.21 55.8537 -111.021 53.6141 -4496.78 ENERGY: 895 2472.4719 3580.7420 5673.6197 11.4091 -87961.1878 1303.6974 0.0000 0.0000 0.0000 -74919.2478 0.0000 -74919.2478 -74919.2478 0.0000 -4787.5127 -4735.5670 329585.6008 -4787.5127 -4735.5670 LINE MINIMIZER BRACKET: DX 4.05018e-07 3.64516e-06 DU -0.000146146 0.00184271 DUDX -82.2064 -68.1404 58.4316 PRESSURE: 896 -4892.27 -178.623 -116.919 -178.623 -4931.19 56.2767 -116.919 56.2767 -4539.19 GPRESSURE: 896 -4838.72 -181.686 -115.082 -181.57 -4871.22 55.8566 -111.024 53.6161 -4496.78 ENERGY: 896 2472.4819 3580.7408 5673.6195 11.4091 -87961.1986 1303.6994 0.0000 0.0000 0.0000 -74919.2478 0.0000 -74919.2478 -74919.2478 0.0000 -4787.5513 -4735.5726 329585.6008 -4787.5513 -4735.5726 LINE MINIMIZER BRACKET: DX 3.64516e-07 3.28064e-06 DU -4.32076e-05 0.00188592 DUDX -68.1404 -55.4821 58.4316 PRESSURE: 897 -4892.31 -178.626 -116.923 -178.626 -4931.24 56.2774 -116.923 56.2774 -4539.22 GPRESSURE: 897 -4838.73 -181.69 -115.084 -181.574 -4871.23 55.8592 -111.027 53.6179 -4496.78 ENERGY: 897 2472.4910 3580.7397 5673.6194 11.4091 -87961.2082 1303.7012 0.0000 0.0000 0.0000 -74919.2478 0.0000 -74919.2478 -74919.2478 0.0000 -4787.5860 -4735.5776 329585.6008 -4787.5860 -4735.5776 LINE MINIMIZER BRACKET: DX 3.64516e-07 3.28064e-07 DU -4.32076e-05 2.46246e-05 DUDX -68.1404 -55.4821 -44.0892 PRESSURE: 898 -4892.27 -178.623 -116.919 -178.623 -4931.19 56.2767 -116.919 56.2767 -4539.19 GPRESSURE: 898 -4838.72 -181.686 -115.082 -181.57 -4871.22 55.8566 -111.024 53.6161 -4496.78 ENERGY: 898 2472.4819 3580.7408 5673.6195 11.4091 -87961.1986 1303.6994 0.0000 0.0000 0.0000 -74919.2478 0.0000 -74919.2478 -74919.2478 0.0000 -4787.5513 -4735.5726 329585.6008 -4787.5513 -4735.5726 LINE MINIMIZER REDUCING GRADIENT FROM 31708.8 TO 31.7088 PRESSURE: 899 -4913.87 -173.683 -117.256 -173.683 -4949.97 55.1404 -117.256 55.1404 -4551.52 GPRESSURE: 899 -4842.79 -177.827 -114.071 -175.663 -4874.75 57.0466 -110.533 53.6013 -4496.44 ENERGY: 899 2475.2159 3577.9769 5673.2485 11.2969 -87971.1512 1305.0342 0.0000 0.0000 0.0000 -74928.3788 0.0000 -74928.3788 -74928.3788 0.0000 -4805.1192 -4737.9924 329585.6008 -4805.1192 -4737.9924 PRESSURE: 900 -4936.54 -168.831 -117.588 -168.831 -4969.88 53.9914 -117.588 53.9914 -4564.87 GPRESSURE: 900 -4847 -174.057 -113.042 -169.842 -4878.48 58.2623 -110.026 53.6163 -4496.14 TIMING: 900 CPU: 380.131, 0.386928/step Wall: 380.131, 0.386928/step, 0.333188 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 2479.9470 3575.9832 5672.9231 11.2291 -87981.1721 1306.5948 0.0000 0.0000 0.0000 -74934.4949 0.0000 -74934.4949 -74934.4949 0.0000 -4823.7634 -4740.5397 329585.6008 -4823.7634 -4740.5397 PRESSURE: 901 -4984.73 -159.173 -118.454 -159.173 -5012.41 51.5274 -118.454 51.5274 -4594.62 GPRESSURE: 901 -4855.56 -166.576 -111.141 -158.254 -4885.87 60.6665 -109.153 53.5957 -4495.62 ENERGY: 901 2495.4097 3574.3038 5672.4095 11.2270 -88001.1075 1310.3909 0.0000 0.0000 0.0000 -74937.3666 0.0000 -74937.3666 -74937.3666 0.0000 -4863.9188 -4745.6825 329585.6008 -4863.9188 -4745.6825 PRESSURE: 902 -5093.41 -140.216 -120.779 -140.216 -5109.63 46.1744 -120.779 46.1744 -4666.53 GPRESSURE: 902 -4873.98 -152.038 -107.754 -135.508 -4901.67 65.5973 -107.778 53.6599 -4495.12 ENERGY: 902 2550.4198 3580.1529 5671.9309 11.7559 -88041.2349 1320.6687 0.0000 0.0000 0.0000 -74906.3067 0.0000 -74906.3067 -74906.3067 0.0000 -4956.5238 -4756.9215 329585.6008 -4956.5238 -4756.9215 LINE MINIMIZER BRACKET: DX 0.000672666 0.00134533 DU -2.8717 31.0599 DUDX -13463.5 4795.51 41383.9 PRESSURE: 903 -4971.65 -161.718 -118.197 -161.718 -5000.77 52.2245 -118.197 52.2245 -4586.35 GPRESSURE: 903 -4853.31 -168.546 -111.621 -161.306 -4883.89 60.0595 -109.364 53.6307 -4495.74 ENERGY: 903 2490.5405 3574.4490 5672.5275 11.2103 -87995.8447 1309.2994 0.0000 0.0000 0.0000 -74937.8180 0.0000 -74937.8180 -74937.8180 0.0000 -4852.9208 -4744.3143 329585.6008 -4852.9208 -4744.3143 LINE MINIMIZER BRACKET: DX 0.000494734 0.000177932 DU -3.32313 0.451435 DUDX -13463.5 -36.1165 4795.51 PRESSURE: 904 -4972.94 -161.459 -118.213 -161.459 -5001.93 52.151 -118.213 52.151 -4587.15 GPRESSURE: 904 -4853.53 -168.344 -111.564 -160.997 -4884.09 60.1166 -109.334 53.6223 -4495.71 ENERGY: 904 2491.0021 3574.4248 5672.5152 11.2114 -87996.3669 1309.4057 0.0000 0.0000 0.0000 -74937.8077 0.0000 -74937.8077 -74937.8077 0.0000 -4854.0033 -4744.4455 329585.6008 -4854.0033 -4744.4455 LINE MINIMIZER BRACKET: DX 0.000494734 1.77932e-05 DU -3.32313 0.0102783 DUDX -13463.5 -36.1165 447.052 PRESSURE: 905 -4971.78 -161.691 -118.198 -161.691 -5000.88 52.2171 -118.198 52.2171 -4586.43 GPRESSURE: 905 -4853.34 -168.526 -111.614 -161.275 -4883.91 60.0648 -109.36 53.63 -4495.74 ENERGY: 905 2490.5864 3574.4465 5672.5263 11.2104 -87995.8990 1309.3100 0.0000 0.0000 0.0000 -74937.8195 0.0000 -74937.8195 -74937.8195 0.0000 -4853.0314 -4744.3300 329585.6008 -4853.0314 -4744.3300 LINE MINIMIZER BRACKET: DX 1.77932e-06 1.60139e-05 DU -0.00144902 0.0117273 DUDX -36.1165 12.2148 447.052 LINE MINIMIZER REDUCING GRADIENT FROM 30075.1 TO 30.0751 PRESSURE: 906 -4930.12 -161.998 -115.526 -161.998 -4957.13 49.2784 -115.526 49.2784 -4565.61 GPRESSURE: 906 -4851.64 -169.475 -110.213 -160.398 -4882.34 59.9192 -108.362 55.3347 -4506.4 ENERGY: 906 2481.6400 3569.9746 5672.0879 11.1955 -87998.1781 1311.7915 0.0000 0.0000 0.0000 -74951.4885 0.0000 -74951.4885 -74951.4885 0.0000 -4817.6206 -4746.7942 329585.6008 -4817.6206 -4746.7942 PRESSURE: 907 -4892.49 -162.396 -112.696 -162.396 -4917.29 46.2077 -112.696 46.2077 -4548.68 GPRESSURE: 907 -4850.4 -170.669 -108.611 -159.755 -4881.21 59.7611 -107.205 57.0257 -4517.36 ENERGY: 907 2480.2653 3568.5738 5671.7719 11.2587 -88000.6125 1315.0777 0.0000 0.0000 0.0000 -74953.6650 0.0000 -74953.6650 -74953.6650 0.0000 -4786.1550 -4749.6559 329585.6008 -4786.1550 -4749.6559 PRESSURE: 908 -4828.9 -163.346 -106.78 -163.346 -4848.74 39.6441 -106.78 39.6441 -4526.41 GPRESSURE: 908 -4848.88 -173.656 -104.988 -159.018 -4879.76 59.3829 -104.629 60.3669 -4540.02 ENERGY: 908 2500.1852 3574.9968 5671.5007 11.6196 -88005.6172 1324.0466 0.0000 0.0000 0.0000 -74923.2682 0.0000 -74923.2682 -74923.2682 0.0000 -4734.6848 -4756.2196 329585.6008 -4734.6848 -4756.2196 LINE MINIMIZER BRACKET: DX 0.000649674 0.00129935 DU -2.1765 30.3968 DUDX -12207.1 5634.29 41263.8 PRESSURE: 909 -4903.82 -162.292 -113.591 -162.292 -4929.39 47.1789 -113.591 47.1789 -4553.56 GPRESSURE: 909 -4850.71 -170.301 -109.125 -159.963 -4881.55 59.8084 -107.577 56.4901 -4513.88 ENERGY: 909 2479.8824 3568.6823 5671.8579 11.2305 -87999.8283 1313.9610 0.0000 0.0000 0.0000 -74954.2142 0.0000 -74954.2142 -74954.2142 0.0000 -4795.5916 -4748.7115 329585.6008 -4795.5916 -4748.7115 LINE MINIMIZER BRACKET: DX 0.000445963 0.000203711 DU -2.72572 0.54922 DUDX -12207.1 42.5244 5634.29 PRESSURE: 910 -4906.36 -162.261 -113.781 -162.261 -4932.08 47.4025 -113.781 47.4025 -4554.67 GPRESSURE: 910 -4850.79 -170.212 -109.232 -160 -4881.61 59.8304 -107.655 56.386 -4513.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 2479.8977 3568.7464 5671.8783 11.2254 -87999.6547 1313.7270 0.0000 0.0000 0.0000 -74954.1799 0.0000 -74954.1799 -74954.1799 0.0000 -4797.7046 -4748.5044 329585.6008 -4797.7046 -4748.5044 LINE MINIMIZER BRACKET: DX 4.45963e-05 0.000203711 DU -0.0342944 0.54922 DUDX -1181.87 42.5244 5634.29 PRESSURE: 911 -4904.07 -162.286 -113.612 -162.286 -4929.66 47.1992 -113.612 47.1992 -4553.67 GPRESSURE: 911 -4850.71 -170.29 -109.138 -159.964 -4881.55 59.8079 -107.588 56.4777 -4513.8 ENERGY: 911 2479.8823 3568.6881 5671.8599 11.2300 -87999.8081 1313.9374 0.0000 0.0000 0.0000 -74954.2104 0.0000 -74954.2104 -74954.2104 0.0000 -4795.7988 -4748.6874 329585.6008 -4795.7988 -4748.6874 LINE MINIMIZER BRACKET: DX 4.45963e-06 0.000203711 DU -0.0037995 0.54922 DUDX -79.8775 42.5244 5634.29 PRESSURE: 912 -4903.85 -162.291 -113.593 -162.291 -4929.42 47.1809 -113.593 47.1809 -4553.57 GPRESSURE: 912 -4850.71 -170.3 -109.126 -159.963 -4881.54 59.8084 -107.578 56.4887 -4513.87 ENERGY: 912 2479.8823 3568.6829 5671.8581 11.2305 -87999.8260 1313.9586 0.0000 0.0000 0.0000 -74954.2136 0.0000 -74954.2136 -74954.2136 0.0000 -4795.6121 -4748.7088 329585.6008 -4795.6121 -4748.7088 LINE MINIMIZER BRACKET: DX 4.45963e-07 0.000203711 DU -0.000598673 0.54922 DUDX 30.282 42.5244 5634.29 PRESSURE: 913 -4903.82 -162.292 -113.591 -162.292 -4929.39 47.1789 -113.591 47.1789 -4553.56 GPRESSURE: 913 -4850.71 -170.301 -109.125 -159.963 -4881.55 59.8084 -107.577 56.4901 -4513.88 ENERGY: 913 2479.8824 3568.6823 5671.8579 11.2305 -87999.8283 1313.9610 0.0000 0.0000 0.0000 -74954.2142 0.0000 -74954.2142 -74954.2142 0.0000 -4795.5916 -4748.7115 329585.6008 -4795.5916 -4748.7115 LINE MINIMIZER REDUCING GRADIENT FROM 26768.5 TO 26.7685 PRESSURE: 914 -4841.41 -162.181 -117.947 -162.181 -4866.68 48.9519 -117.947 48.9519 -4495.54 GPRESSURE: 914 -4830.29 -170.778 -114.774 -159.177 -4861.51 59.7561 -114.196 60.65 -4489.87 ENERGY: 914 2469.9251 3567.5915 5671.5291 11.1148 -88002.3807 1316.2865 0.0000 0.0000 0.0000 -74965.9336 0.0000 -74965.9336 -74965.9336 0.0000 -4734.5423 -4727.2261 329585.6008 -4734.5423 -4727.2261 PRESSURE: 915 -4782.23 -162.253 -122.119 -162.253 -4807.45 50.515 -122.119 50.515 -4441.44 GPRESSURE: 915 -4810.2 -171.598 -120.291 -158.722 -4841.96 59.6673 -120.715 64.7826 -4466.46 ENERGY: 915 2467.9356 3569.1352 5671.3190 11.0998 -88004.9871 1319.2877 0.0000 0.0000 0.0000 -74966.2098 0.0000 -74966.2098 -74966.2098 0.0000 -4677.0426 -4706.2077 329585.6008 -4677.0426 -4706.2077 PRESSURE: 916 -4673.61 -162.711 -129.829 -162.711 -4699.12 52.7476 -129.829 52.7476 -4344.95 GPRESSURE: 916 -4771.03 -174 -130.863 -158.559 -4803.91 59.1194 -133.374 72.6778 -4421.39 ENERGY: 916 2487.8036 3580.1211 5671.2568 11.3675 -88010.2410 1327.2986 0.0000 0.0000 0.0000 -74932.3935 0.0000 -74932.3935 -74932.3935 0.0000 -4572.5607 -4665.4448 329585.6008 -4572.5607 -4665.4448 LINE MINIMIZER BRACKET: DX 0.000649596 0.00129919 DU -0.276165 33.8163 DUDX -9149.15 8435.02 43518.1 PRESSURE: 917 -4810.01 -162.227 -120.161 -162.227 -4835.19 49.8314 -120.161 49.8314 -4466.75 GPRESSURE: 917 -4819.74 -171.198 -117.686 -158.926 -4851.19 59.7487 -117.632 62.8571 -4477.57 ENERGY: 917 2467.8899 3568.0719 5671.4042 11.0944 -88003.7498 1317.7752 0.0000 0.0000 0.0000 -74967.5141 0.0000 -74967.5141 -74967.5141 0.0000 -4703.9819 -4716.1658 329585.6008 -4703.9819 -4716.1658 LINE MINIMIZER BRACKET: DX 0.000340383 0.000309213 DU -1.58051 1.30434 DUDX -9149.15 69.1588 8435.02 PRESSURE: 918 -4813.14 -162.227 -119.944 -162.227 -4838.31 49.7503 -119.944 49.7503 -4469.6 GPRESSURE: 918 -4820.82 -171.157 -117.398 -158.953 -4852.23 59.7553 -117.291 62.6419 -4478.82 ENERGY: 918 2467.9951 3567.9913 5671.4152 11.0952 -88003.6305 1317.6180 0.0000 0.0000 0.0000 -74967.5157 0.0000 -74967.5157 -74967.5157 0.0000 -4707.0154 -4717.2873 329585.6008 -4707.0154 -4717.2873 LINE MINIMIZER BRACKET: DX 0.000306344 3.40383e-05 DU -1.58204 0.00153778 DUDX -9149.15 -852.35 69.1588 PRESSURE: 919 -4811.65 -162.224 -120.047 -162.224 -4836.83 49.7905 -120.047 49.7905 -4468.24 GPRESSURE: 919 -4820.3 -171.173 -117.535 -158.937 -4851.74 59.7537 -117.453 62.7461 -4478.23 ENERGY: 919 2467.9424 3568.0287 5671.4099 11.0948 -88003.6883 1317.6924 0.0000 0.0000 0.0000 -74967.5201 0.0000 -74967.5201 -74967.5201 0.0000 -4705.5752 -4716.7562 329585.6008 -4705.5752 -4716.7562 LINE MINIMIZER BRACKET: DX 1.61625e-05 1.78758e-05 DU -0.00440186 0.00593964 DUDX -852.35 -414.727 69.1588 PRESSURE: 920 -4811.18 -162.221 -120.086 -162.221 -4836.38 49.8026 -120.086 49.8026 -4467.83 GPRESSURE: 920 -4820.13 -171.177 -117.584 -158.931 -4851.59 59.7531 -117.51 62.7775 -4478.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 2467.9272 3568.0405 5671.4083 11.0947 -88003.7033 1317.7153 0.0000 0.0000 0.0000 -74967.5172 0.0000 -74967.5172 -74967.5172 0.0000 -4705.1302 -4716.5899 329585.6008 -4705.1302 -4716.5899 LINE MINIMIZER BRACKET: DX 1.61625e-05 4.96224e-06 DU -0.00440186 0.0028536 DUDX -852.35 -414.727 -280.412 PRESSURE: 921 -4811.65 -162.224 -120.047 -162.224 -4836.83 49.7905 -120.047 49.7905 -4468.24 GPRESSURE: 921 -4820.3 -171.173 -117.535 -158.937 -4851.74 59.7537 -117.453 62.7461 -4478.23 ENERGY: 921 2467.9424 3568.0287 5671.4099 11.0948 -88003.6883 1317.6924 0.0000 0.0000 0.0000 -74967.5201 0.0000 -74967.5201 -74967.5201 0.0000 -4705.5752 -4716.7562 329585.6008 -4705.5752 -4716.7562 LINE MINIMIZER REDUCING GRADIENT FROM 25627.5 TO 25.6275 PRESSURE: 922 -4796.72 -159.858 -121.21 -159.858 -4815.23 56.0667 -121.21 56.0667 -4461.32 GPRESSURE: 922 -4806.35 -168.021 -118.385 -154.961 -4835.58 63.5555 -118.21 67.363 -4468.59 ENERGY: 922 2467.9543 3572.1462 5670.9388 10.9761 -88022.6143 1321.4321 0.0000 0.0000 0.0000 -74979.1668 0.0000 -74979.1668 -74979.1668 0.0000 -4691.0921 -4703.5078 329585.6008 -4691.0921 -4703.5078 PRESSURE: 923 -4784.86 -157.579 -122.123 -157.579 -4796.58 62.5114 -122.123 62.5114 -4457.65 GPRESSURE: 923 -4792.58 -164.998 -119.049 -151.108 -4819.54 67.5833 -118.76 72.2058 -4459.27 ENERGY: 923 2473.8705 3578.4958 5670.6045 11.0473 -88041.5669 1325.8025 0.0000 0.0000 0.0000 -74981.7463 0.0000 -74981.7463 -74981.7463 0.0000 -4679.6977 -4690.4645 329585.6008 -4679.6977 -4690.4645 PRESSURE: 924 -4771.01 -153.416 -123.224 -153.416 -4768.16 75.5428 -123.224 75.5428 -4460.13 GPRESSURE: 924 -4766.23 -159.467 -119.806 -143.861 -4787.93 75.9408 -119.25 82.2159 -4441.6 ENERGY: 924 2503.4668 3597.9003 5670.3587 11.7582 -88079.7614 1336.4296 0.0000 0.0000 0.0000 -74959.8478 0.0000 -74959.8478 -74959.8478 0.0000 -4666.4321 -4665.2536 329585.6008 -4666.4321 -4665.2536 LINE MINIMIZER BRACKET: DX 0.000629277 0.00125855 DU -2.57959 21.8986 DUDX -11305.8 3038.3 31815 PRESSURE: 925 -4787.09 -158.07 -121.953 -158.07 -4800.28 61.1314 -121.953 61.1314 -4458.17 GPRESSURE: 925 -4795.46 -165.644 -118.93 -151.931 -4822.92 66.7123 -118.665 71.1612 -4461.24 ENERGY: 925 2472.1161 3576.9573 5670.6640 11.0162 -88037.5156 1324.8196 0.0000 0.0000 0.0000 -74981.9423 0.0000 -74981.9423 -74981.9423 0.0000 -4681.8462 -4693.2054 329585.6008 -4681.8462 -4693.2054 LINE MINIMIZER BRACKET: DX 0.000495343 0.000133934 DU -2.77558 0.195988 DUDX -11305.8 -16.7661 3038.3 LINE MINIMIZER REDUCING GRADIENT FROM 24172.4 TO 24.1724 PRESSURE: 926 -4791.11 -159.586 -119.58 -159.586 -4804.56 57.859 -119.58 57.859 -4468.15 GPRESSURE: 926 -4793.81 -165.574 -118.004 -154.05 -4825.01 61.7578 -117.652 64.6788 -4462.17 ENERGY: 926 2475.0745 3582.0877 5670.3672 11.0707 -88059.2913 1327.9949 0.0000 0.0000 0.0000 -74992.6963 0.0000 -74992.6963 -74992.6963 0.0000 -4687.9412 -4693.6635 329585.6008 -4687.9412 -4693.6635 PRESSURE: 927 -4798.25 -160.96 -117.09 -160.96 -4811.49 54.3851 -117.09 54.3851 -4481.54 GPRESSURE: 927 -4792.5 -165.485 -117.06 -156.133 -4827.12 56.7202 -116.657 58.0995 -4463.63 ENERGY: 927 2483.3278 3589.2100 5670.1433 11.1683 -88081.2910 1331.7569 0.0000 0.0000 0.0000 -74995.6847 0.0000 -74995.6847 -74995.6847 0.0000 -4697.0931 -4694.4192 329585.6008 -4697.0931 -4694.4192 PRESSURE: 928 -4821.22 -163.045 -111.971 -163.045 -4833.13 46.7913 -111.971 46.7913 -4517.98 GPRESSURE: 928 -4790.18 -165.008 -115.327 -159.961 -4831.24 46.3206 -114.939 44.6188 -4467.63 ENERGY: 928 2515.7199 3609.4357 5669.9142 11.4914 -88125.5617 1341.0261 0.0000 0.0000 0.0000 -74977.9744 0.0000 -74977.9744 -74977.9744 0.0000 -4724.1119 -4696.3522 329585.6008 -4724.1119 -4696.3522 LINE MINIMIZER BRACKET: DX 0.000610502 0.001221 DU -2.98836 17.7103 DUDX -11254.6 1655.24 27473.1 PRESSURE: 929 -4797.24 -160.811 -117.408 -160.811 -4810.48 54.8356 -117.408 54.8356 -4479.68 GPRESSURE: 929 -4792.71 -165.514 -117.178 -155.888 -4826.86 57.3609 -116.778 58.9367 -4463.45 ENERGY: 929 2481.9928 3588.2001 5670.1675 11.1536 -88078.5280 1331.2493 0.0000 0.0000 0.0000 -74995.7647 0.0000 -74995.7647 -74995.7647 0.0000 -4695.8020 -4694.3416 329585.6008 -4695.8020 -4694.3416 LINE MINIMIZER BRACKET: DX 0.000533364 7.71378e-05 DU -3.06832 0.079966 DUDX -11254.6 24.2551 1655.24 PRESSURE: 930 -4796.5 -160.702 -117.627 -160.702 -4809.75 55.1576 -117.627 55.1576 -4478.4 GPRESSURE: 930 -4792.79 -165.53 -117.258 -155.714 -4826.63 57.8173 -116.862 59.5265 -4463.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 2481.1192 3587.5205 5670.1850 11.1438 -88076.5744 1330.9038 0.0000 0.0000 0.0000 -74995.7021 0.0000 -74995.7021 -74995.7021 0.0000 -4694.8847 -4694.2371 329585.6008 -4694.8847 -4694.2371 LINE MINIMIZER BRACKET: DX 5.33364e-05 7.71378e-05 DU -0.0625154 0.079966 DUDX -1103.49 24.2551 1655.24 PRESSURE: 931 -4797.17 -160.801 -117.433 -160.801 -4810.4 54.8663 -117.433 54.8663 -4479.55 GPRESSURE: 931 -4792.72 -165.516 -117.189 -155.872 -4826.84 57.4052 -116.79 58.9937 -4463.43 ENERGY: 931 2481.9036 3588.1315 5670.1693 11.1526 -88078.3322 1331.2145 0.0000 0.0000 0.0000 -74995.7606 0.0000 -74995.7606 -74995.7606 0.0000 -4695.7088 -4694.3306 329585.6008 -4695.7088 -4694.3306 LINE MINIMIZER BRACKET: DX 5.33364e-06 7.71378e-05 DU -0.00402241 0.079966 DUDX -88.5442 24.2551 1655.24 PRESSURE: 932 -4797.24 -160.809 -117.412 -160.809 -4810.47 54.8389 -117.412 54.8389 -4479.67 GPRESSURE: 932 -4792.72 -165.513 -117.18 -155.886 -4826.86 57.3656 -116.78 58.9425 -4463.44 ENERGY: 932 2481.9839 3588.1933 5670.1677 11.1535 -88078.5082 1331.2458 0.0000 0.0000 0.0000 -74995.7640 0.0000 -74995.7640 -74995.7640 0.0000 -4695.7924 -4694.3402 329585.6008 -4695.7924 -4694.3402 LINE MINIMIZER BRACKET: DX 5.33364e-07 7.71378e-05 DU -0.000633331 0.079966 DUDX 12.9492 24.2551 1655.24 PRESSURE: 933 -4797.24 -160.811 -117.408 -160.811 -4810.48 54.8356 -117.408 54.8356 -4479.68 GPRESSURE: 933 -4792.71 -165.514 -117.178 -155.888 -4826.86 57.3609 -116.778 58.9367 -4463.45 ENERGY: 933 2481.9928 3588.2001 5670.1675 11.1536 -88078.5280 1331.2493 0.0000 0.0000 0.0000 -74995.7647 0.0000 -74995.7647 -74995.7647 0.0000 -4695.8020 -4694.3416 329585.6008 -4695.8020 -4694.3416 LINE MINIMIZER REDUCING GRADIENT FROM 22827.6 TO 22.8276 PRESSURE: 934 -4784.54 -154.762 -114.45 -154.762 -4809.27 56.8837 -114.45 56.8837 -4464.4 GPRESSURE: 934 -4801.2 -159.174 -118.583 -152.252 -4841.41 58.5312 -117.622 59.12 -4464.52 ENERGY: 934 2474.9143 3589.2433 5669.8429 11.0245 -88085.7829 1334.6772 0.0000 0.0000 0.0000 -75006.0806 0.0000 -75006.0806 -75006.0806 0.0000 -4686.0700 -4702.3755 329585.6008 -4686.0700 -4702.3755 PRESSURE: 935 -4774.15 -148.708 -111.438 -148.708 -4810.54 58.7241 -111.438 58.7241 -4452.05 GPRESSURE: 935 -4809.46 -152.938 -119.994 -148.691 -4855.99 59.6018 -118.483 59.2043 -4465.86 ENERGY: 935 2472.2831 3592.0750 5669.6038 10.9606 -88093.0794 1338.6063 0.0000 0.0000 0.0000 -75009.5506 0.0000 -75009.5506 -75009.5506 0.0000 -4678.9159 -4710.4366 329585.6008 -4678.9159 -4710.4366 PRESSURE: 936 -4761.04 -136.084 -105.285 -136.084 -4820.36 61.9198 -105.285 61.9198 -4436.24 GPRESSURE: 936 -4825.99 -140.255 -122.882 -141.263 -4885.14 61.5735 -120.316 59.2021 -4469.39 ENERGY: 936 2480.3339 3603.0925 5669.3708 11.0280 -88107.9679 1347.9581 0.0000 0.0000 0.0000 -74996.1846 0.0000 -74996.1846 -74996.1846 0.0000 -4672.5466 -4726.8398 329585.6008 -4672.5466 -4726.8398 LINE MINIMIZER BRACKET: DX 0.000598118 0.00119624 DU -3.46995 13.366 DUDX -11475.9 -153.628 22423.6 PRESSURE: 937 -4772.43 -147.43 -110.848 -147.43 -4811.07 59.0748 -110.848 59.0748 -4449.99 GPRESSURE: 937 -4811.16 -151.636 -120.296 -147.921 -4858.89 59.8114 -118.675 59.2166 -4466.21 ENERGY: 937 2472.2898 3592.8557 5669.5660 10.9556 -88094.5733 1339.4520 0.0000 0.0000 0.0000 -75009.4542 0.0000 -75009.4542 -75009.4542 0.0000 -4677.8294 -4712.0852 329585.6008 -4677.8294 -4712.0852 LINE MINIMIZER BRACKET: DX 0.000598118 0.000119624 DU -3.46995 0.0964411 DUDX -11475.9 -153.628 2107.7 PRESSURE: 938 -4773.96 -148.585 -111.384 -148.585 -4810.58 58.7565 -111.384 58.7565 -4451.84 GPRESSURE: 938 -4809.62 -152.811 -120.029 -148.617 -4856.27 59.6199 -118.508 59.2027 -4465.89 ENERGY: 938 2472.2758 3592.1498 5669.5998 10.9600 -88093.2218 1338.6899 0.0000 0.0000 0.0000 -75009.5463 0.0000 -75009.5463 -75009.5463 0.0000 -4678.7945 -4710.5936 329585.6008 -4678.7945 -4710.5936 LINE MINIMIZER BRACKET: DX 0.000598118 1.19624e-05 DU -3.46995 0.00426328 DUDX -11475.9 -153.628 72.5786 PRESSURE: 939 -4774.13 -148.688 -111.437 -148.688 -4810.55 58.7312 -111.437 58.7312 -4452.02 GPRESSURE: 939 -4809.49 -152.917 -120.006 -148.678 -4856.03 59.6065 -118.494 59.2061 -4465.86 ENERGY: 939 2472.2819 3592.0862 5669.6032 10.9605 -88093.1038 1338.6189 0.0000 0.0000 0.0000 -75009.5531 0.0000 -75009.5531 -75009.5531 0.0000 -4678.9011 -4710.4636 329585.6008 -4678.9011 -4710.4636 LINE MINIMIZER BRACKET: DX 1.80166e-06 1.01607e-05 DU -0.00250253 0.00676581 DUDX -153.628 -119.548 72.5786 PRESSURE: 940 -4774.12 -148.677 -111.432 -148.677 -4810.55 58.735 -111.432 58.735 -4452 GPRESSURE: 940 -4809.51 -152.906 -120.008 -148.671 -4856.06 59.6092 -118.495 59.207 -4465.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 2472.2812 3592.0926 5669.6028 10.9605 -88093.1155 1338.6260 0.0000 0.0000 0.0000 -75009.5524 0.0000 -75009.5524 -75009.5524 0.0000 -4678.8903 -4710.4765 329585.6008 -4678.8903 -4710.4765 LINE MINIMIZER BRACKET: DX 1.80166e-06 1.01607e-06 DU -0.00250253 0.00068903 DUDX -153.628 -119.548 -100.338 PRESSURE: 941 -4774.13 -148.688 -111.437 -148.688 -4810.55 58.7312 -111.437 58.7312 -4452.02 GPRESSURE: 941 -4809.49 -152.917 -120.006 -148.678 -4856.03 59.6065 -118.494 59.2061 -4465.86 ENERGY: 941 2472.2819 3592.0862 5669.6032 10.9605 -88093.1038 1338.6189 0.0000 0.0000 0.0000 -75009.5531 0.0000 -75009.5531 -75009.5531 0.0000 -4678.9011 -4710.4636 329585.6008 -4678.9011 -4710.4636 LINE MINIMIZER REDUCING GRADIENT FROM 19801.8 TO 19.8018 PRESSURE: 942 -4772.2 -151.944 -115.269 -151.944 -4815.28 63.0231 -115.269 63.0231 -4449.27 GPRESSURE: 942 -4814.54 -156.572 -122.421 -153.322 -4858.08 61.0725 -119.944 61.2369 -4474.48 ENERGY: 942 2464.4890 3589.9286 5669.2591 10.9201 -88095.2963 1341.9331 0.0000 0.0000 0.0000 -75018.7664 0.0000 -75018.7664 -75018.7664 0.0000 -4678.9162 -4715.7004 329585.6008 -4678.9162 -4715.7004 PRESSURE: 943 -4772.36 -155.189 -119.018 -155.189 -4822.13 67.2472 -119.018 67.2472 -4448.76 GPRESSURE: 943 -4819.63 -160.233 -124.766 -157.948 -4860.24 62.4608 -121.324 63.1936 -4483.22 ENERGY: 943 2460.4436 3589.3661 5668.9932 10.9606 -88097.5274 1345.6548 0.0000 0.0000 0.0000 -75022.1091 0.0000 -75022.1091 -75022.1091 0.0000 -4681.0833 -4721.0302 329585.6008 -4681.0833 -4721.0302 PRESSURE: 944 -4778.94 -161.622 -126.11 -161.622 -4842.44 75.5018 -126.11 75.5018 -4454.87 GPRESSURE: 944 -4829.92 -167.517 -129.095 -167.136 -4865.11 64.987 -123.715 66.8884 -4501.56 ENERGY: 944 2463.6001 3593.0273 5668.6949 11.2821 -88102.2809 1354.3178 0.0000 0.0000 0.0000 -75011.3587 0.0000 -75011.3587 -75011.3587 0.0000 -4692.0831 -4732.1978 329585.6008 -4692.0831 -4732.1978 LINE MINIMIZER BRACKET: DX 0.000611704 0.00122341 DU -3.34274 10.7504 DUDX -10276.9 -754.931 18294.5 PRESSURE: 945 -4772.62 -155.828 -119.744 -155.828 -4823.79 68.095 -119.744 68.095 -4448.92 GPRESSURE: 945 -4820.62 -160.956 -125.21 -158.865 -4860.73 62.7381 -121.578 63.5842 -4484.98 ENERGY: 945 2460.0842 3589.4450 5668.9494 10.9784 -88097.9792 1346.4480 0.0000 0.0000 0.0000 -75022.0742 0.0000 -75022.0742 -75022.0742 0.0000 -4681.7761 -4722.1100 329585.6008 -4681.7761 -4722.1100 LINE MINIMIZER BRACKET: DX 0.000611704 0.000122341 DU -3.34274 0.03489 DUDX -10276.9 -754.931 1149.39 PRESSURE: 946 -4772.44 -155.43 -119.286 -155.43 -4822.72 67.5763 -119.286 67.5763 -4448.81 GPRESSURE: 946 -4819.98 -160.504 -124.932 -158.29 -4860.41 62.5821 -121.422 63.357 -4483.87 ENERGY: 946 2460.2958 3589.3873 5668.9770 10.9667 -88097.6901 1345.9408 0.0000 0.0000 0.0000 -75022.1225 0.0000 -75022.1225 -75022.1225 0.0000 -4681.3234 -4721.4201 329585.6008 -4681.3234 -4721.4201 LINE MINIMIZER BRACKET: DX 4.43982e-05 7.79425e-05 DU -0.0133683 0.0482583 DUDX -754.931 -63.8382 1149.39 PRESSURE: 947 -4772.46 -155.471 -119.326 -155.471 -4822.83 67.6287 -119.326 67.6287 -4448.82 GPRESSURE: 947 -4820.05 -160.551 -124.954 -158.349 -4860.45 62.5986 -121.431 63.3803 -4483.98 ENERGY: 947 2460.2719 3589.3919 5668.9742 10.9678 -88097.7214 1345.9912 0.0000 0.0000 0.0000 -75022.1243 0.0000 -75022.1243 -75022.1243 0.0000 -4681.3699 -4721.4921 329585.6008 -4681.3699 -4721.4921 LINE MINIMIZER BRACKET: DX 7.79425e-06 7.01482e-05 DU -0.00185042 0.0501087 DUDX -63.8382 57.5 1149.39 PRESSURE: 948 -4772.46 -155.466 -119.323 -155.466 -4822.82 67.6231 -119.323 67.6231 -4448.83 GPRESSURE: 948 -4820.04 -160.546 -124.953 -158.343 -4860.44 62.5967 -121.432 63.3776 -4483.97 ENERGY: 948 2460.2743 3589.3915 5668.9745 10.9677 -88097.7203 1345.9862 0.0000 0.0000 0.0000 -75022.1263 0.0000 -75022.1263 -75022.1263 0.0000 -4681.3676 -4721.4872 329585.6008 -4681.3676 -4721.4872 LINE MINIMIZER BRACKET: DX 7.01482e-06 7.79425e-07 DU -0.00379668 0.00194626 DUDX -63.8382 45.3691 57.5 PRESSURE: 949 -4772.46 -155.461 -119.319 -155.461 -4822.81 67.6198 -119.319 67.6198 -4448.83 GPRESSURE: 949 -4820.04 -160.54 -124.95 -158.336 -4860.44 62.5967 -121.43 63.377 -4483.97 ENERGY: 949 2460.2764 3589.3910 5668.9747 10.9676 -88097.7192 1345.9817 0.0000 0.0000 0.0000 -75022.1278 0.0000 -75022.1278 -75022.1278 0.0000 -4681.3655 -4721.4828 329585.6008 -4681.3655 -4721.4828 LINE MINIMIZER BRACKET: DX 6.31334e-06 7.01482e-07 DU -0.00537873 0.00158206 DUDX -63.8382 34.4465 45.3691 PRESSURE: 950 -4772.45 -155.458 -119.315 -155.458 -4822.8 67.6161 -119.315 67.6161 -4448.83 GPRESSURE: 950 -4820.03 -160.537 -124.947 -158.332 -4860.44 62.5959 -121.428 63.3756 -4483.96 TIMING: 950 CPU: 399.971, 0.396804/step Wall: 399.971, 0.396804/step, 0.336181 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 2460.2783 3589.3907 5668.9749 10.9675 -88097.7168 1345.9776 0.0000 0.0000 0.0000 -75022.1278 0.0000 -75022.1278 -75022.1278 0.0000 -4681.3618 -4721.4771 329585.6008 -4681.3618 -4721.4771 LINE MINIMIZER BRACKET: DX 6.31334e-07 7.01482e-07 DU -6.64301e-05 0.00158206 DUDX 24.6214 34.4465 45.3691 PRESSURE: 951 -4772.46 -155.461 -119.319 -155.461 -4822.81 67.6198 -119.319 67.6198 -4448.83 GPRESSURE: 951 -4820.04 -160.54 -124.95 -158.336 -4860.44 62.5967 -121.43 63.377 -4483.97 ENERGY: 951 2460.2764 3589.3910 5668.9747 10.9676 -88097.7192 1345.9817 0.0000 0.0000 0.0000 -75022.1278 0.0000 -75022.1278 -75022.1278 0.0000 -4681.3655 -4721.4828 329585.6008 -4681.3655 -4721.4828 LINE MINIMIZER REDUCING GRADIENT FROM 19609.8 TO 19.6098 PRESSURE: 952 -4812.91 -154.95 -123.048 -154.95 -4853.96 68.1435 -123.048 68.1435 -4467.84 GPRESSURE: 952 -4828.41 -159.751 -125.751 -160.441 -4860.59 62.9573 -122.432 63.1609 -4482.05 ENERGY: 952 2464.4213 3587.5645 5668.6409 11.0246 -88111.2211 1349.0555 0.0000 0.0000 0.0000 -75030.5143 0.0000 -75030.5143 -75030.5143 0.0000 -4711.5701 -4723.6812 329585.6008 -4711.5701 -4723.6812 PRESSURE: 953 -4855.54 -154.543 -126.686 -154.543 -4887.16 68.669 -126.686 68.669 -4489.26 GPRESSURE: 953 -4837.1 -159.067 -126.493 -162.658 -4861.01 63.3745 -123.382 63.0128 -4480.67 ENERGY: 953 2472.5638 3587.2348 5668.3700 11.1134 -88124.9134 1352.4953 0.0000 0.0000 0.0000 -75033.1360 0.0000 -75033.1360 -75033.1360 0.0000 -4743.9843 -4726.2629 329585.6008 -4743.9843 -4726.2629 PRESSURE: 954 -4946.86 -153.612 -133.533 -153.612 -4959.74 69.5111 -133.533 69.5111 -4538.54 GPRESSURE: 954 -4855.03 -157.574 -127.661 -166.995 -4862.78 64.1518 -124.965 62.687 -4478.77 ENERGY: 954 2500.8623 3591.0727 5668.0158 11.3893 -88152.5307 1360.4714 0.0000 0.0000 0.0000 -75020.7192 0.0000 -75020.7192 -75020.7192 0.0000 -4815.0455 -4732.1934 329585.6008 -4815.0455 -4732.1934 LINE MINIMIZER BRACKET: DX 0.000580395 0.00116079 DU -2.62175 12.4168 DUDX -9485.79 647.987 20954.1 PRESSURE: 955 -4851.2 -154.6 -126.333 -154.6 -4883.76 68.6051 -126.333 68.6051 -4487.05 GPRESSURE: 955 -4836.25 -159.151 -126.429 -162.452 -4860.97 63.3186 -123.295 63.013 -4480.82 ENERGY: 955 2471.5696 3587.2003 5668.3943 11.1031 -88123.5579 1352.1349 0.0000 0.0000 0.0000 -75033.1558 0.0000 -75033.1558 -75033.1558 0.0000 -4740.6697 -4726.0136 329585.6008 -4740.6697 -4726.0136 LINE MINIMIZER BRACKET: DX 0.000522355 5.80395e-05 DU -2.64153 0.0197851 DUDX -9485.79 -365.933 647.987 PRESSURE: 956 -4852.32 -154.579 -126.423 -154.579 -4884.63 68.6243 -126.423 68.6243 -4487.64 GPRESSURE: 956 -4836.47 -159.123 -126.444 -162.499 -4860.98 63.3356 -123.318 63.0164 -4480.8 ENERGY: 956 2471.8231 3587.2078 5668.3879 11.1057 -88123.9130 1352.2278 0.0000 0.0000 0.0000 -75033.1606 0.0000 -75033.1606 -75033.1606 0.0000 -4741.5308 -4726.0830 329585.6008 -4741.5308 -4726.0830 LINE MINIMIZER BRACKET: DX 1.50239e-05 4.30155e-05 DU -0.00482019 0.0246053 DUDX -365.933 -103.501 647.987 PRESSURE: 957 -4852.63 -154.57 -126.444 -154.57 -4884.88 68.6347 -126.444 68.6347 -4487.79 GPRESSURE: 957 -4836.52 -159.111 -126.443 -162.509 -4860.98 63.3454 -123.319 63.0218 -4480.78 ENERGY: 957 2471.8962 3587.2101 5668.3861 11.1065 -88124.0070 1352.2545 0.0000 0.0000 0.0000 -75033.1536 0.0000 -75033.1536 -75033.1536 0.0000 -4741.7685 -4726.0941 329585.6008 -4741.7685 -4726.0941 LINE MINIMIZER BRACKET: DX 1.50239e-05 4.30155e-06 DU -0.00482019 0.00706024 DUDX -365.933 -103.501 -28.3597 PRESSURE: 958 -4852.32 -154.579 -126.423 -154.579 -4884.63 68.6243 -126.423 68.6243 -4487.64 GPRESSURE: 958 -4836.47 -159.123 -126.444 -162.499 -4860.98 63.3356 -123.318 63.0164 -4480.8 ENERGY: 958 2471.8231 3587.2078 5668.3879 11.1057 -88123.9130 1352.2278 0.0000 0.0000 0.0000 -75033.1606 0.0000 -75033.1606 -75033.1606 0.0000 -4741.5308 -4726.0830 329585.6008 -4741.5308 -4726.0830 LINE MINIMIZER REDUCING GRADIENT FROM 22658.5 TO 22.6585 PRESSURE: 959 -4884.76 -153.839 -122.943 -153.839 -4920.49 65.9932 -122.943 65.9932 -4528.08 GPRESSURE: 959 -4838.22 -155.276 -122.904 -160.53 -4869.4 64.3858 -118.928 63.2803 -4495.29 ENERGY: 959 2478.3082 3585.2114 5667.9712 11.1846 -88140.4484 1355.7578 0.0000 0.0000 0.0000 -75042.0152 0.0000 -75042.0152 -75042.0152 0.0000 -4777.7768 -4734.3014 329585.6008 -4777.7768 -4734.3014 PRESSURE: 960 -4919.61 -153.085 -119.457 -153.085 -4958.68 63.4438 -119.457 63.4438 -4570.81 GPRESSURE: 960 -4840.35 -151.426 -119.442 -158.552 -4878.23 65.5241 -114.616 63.6376 -4510.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 2488.9446 3584.7219 5667.6212 11.3073 -88157.1385 1359.6776 0.0000 0.0000 0.0000 -75044.8659 0.0000 -75044.8659 -75044.8659 0.0000 -4816.3667 -4742.8855 329585.6008 -4816.3667 -4742.8855 PRESSURE: 961 -4995.8 -151.721 -112.085 -151.721 -5041.23 58.3992 -112.085 58.3992 -4662.88 GPRESSURE: 961 -4845 -143.878 -112.373 -154.738 -4896.32 67.8752 -105.836 64.4075 -4540.31 ENERGY: 961 2522.6988 3588.2632 5667.1220 11.6865 -88190.4650 1368.6865 0.0000 0.0000 0.0000 -75032.0079 0.0000 -75032.0079 -75032.0079 0.0000 -4899.9722 -4760.5422 329585.6008 -4899.9722 -4760.5422 LINE MINIMIZER BRACKET: DX 0.000523494 0.00104699 DU -2.85076 12.858 DUDX -11043 584.072 23884.9 PRESSURE: 962 -4916.02 -153.179 -119.811 -153.179 -4954.74 63.7068 -119.811 63.7068 -4566.38 GPRESSURE: 962 -4840.12 -151.827 -119.79 -158.768 -4877.31 65.4184 -115.048 63.6097 -4508.54 ENERGY: 962 2487.6940 3584.7030 5667.6532 11.2931 -88155.4451 1359.2681 0.0000 0.0000 0.0000 -75044.8338 0.0000 -75044.8338 -75044.8338 0.0000 -4812.3818 -4741.9911 329585.6008 -4812.3818 -4741.9911 LINE MINIMIZER BRACKET: DX 5.23494e-05 0.00104699 DU -0.0321513 12.858 DUDX -579.162 584.072 23884.9 PRESSURE: 963 -4918.72 -153.107 -119.542 -153.107 -4957.72 63.5117 -119.542 63.5117 -4569.71 GPRESSURE: 963 -4840.29 -151.522 -119.526 -158.604 -4878 65.5024 -114.721 63.6343 -4509.69 ENERGY: 963 2488.6360 3584.7159 5667.6289 11.3038 -88156.7173 1359.5774 0.0000 0.0000 0.0000 -75044.8553 0.0000 -75044.8553 -75044.8553 0.0000 -4815.3836 -4742.6575 329585.6008 -4815.3836 -4742.6575 LINE MINIMIZER BRACKET: DX 1.27586e-05 0.00104699 DU -0.0105724 12.858 DUDX 300.576 584.072 23884.9 PRESSURE: 964 -4919.61 -153.085 -119.457 -153.085 -4958.68 63.4438 -119.457 63.4438 -4570.81 GPRESSURE: 964 -4840.35 -151.426 -119.442 -158.552 -4878.23 65.5241 -114.616 63.6376 -4510.07 ENERGY: 964 2488.9446 3584.7219 5667.6212 11.3073 -88157.1385 1359.6776 0.0000 0.0000 0.0000 -75044.8659 0.0000 -75044.8659 -75044.8659 0.0000 -4816.3667 -4742.8855 329585.6008 -4816.3667 -4742.8855 LINE MINIMIZER REDUCING GRADIENT FROM 21203.6 TO 21.2036 PRESSURE: 965 -4907.05 -160.373 -122.418 -160.373 -4939.27 63.8676 -122.418 63.8676 -4557.05 GPRESSURE: 965 -4838.7 -155.304 -122.307 -161.111 -4868.52 66.478 -117.043 64.563 -4505.07 ENERGY: 965 2485.9652 3579.6865 5667.2460 11.3337 -88160.6376 1363.0917 0.0000 0.0000 0.0000 -75053.3146 0.0000 -75053.3146 -75053.3146 0.0000 -4801.1258 -4737.4332 329585.6008 -4801.1258 -4737.4332 PRESSURE: 966 -4896.5 -167.58 -125.376 -167.58 -4922.04 64.2097 -125.376 64.2097 -4545.22 GPRESSURE: 966 -4837.16 -159.173 -125.155 -163.645 -4859.15 67.3769 -119.454 65.4335 -4500.13 ENERGY: 966 2486.3596 3576.0436 5666.9280 11.4019 -88164.1743 1366.8652 0.0000 0.0000 0.0000 -75056.5759 0.0000 -75056.5759 -75056.5759 0.0000 -4787.9203 -4732.1484 329585.6008 -4787.9203 -4732.1484 PRESSURE: 967 -4881.85 -181.788 -131.286 -181.788 -4893.65 64.5915 -131.286 64.5915 -4527.32 GPRESSURE: 967 -4834.84 -166.9 -130.784 -168.69 -4841.05 69.0007 -124.165 66.9393 -4490.33 ENERGY: 967 2497.2546 3572.9326 5666.4634 11.6662 -88171.3583 1375.4936 0.0000 0.0000 0.0000 -75047.5479 0.0000 -75047.5479 -75047.5479 0.0000 -4767.6076 -4722.0736 329585.6008 -4767.6076 -4722.0736 LINE MINIMIZER BRACKET: DX 0.000521126 0.00104225 DU -3.26136 9.02804 DUDX -11282.4 -1369.47 18439.7 PRESSURE: 968 -4894.67 -169.039 -125.956 -169.039 -4918.83 64.258 -125.956 64.258 -4543.08 GPRESSURE: 968 -4836.91 -159.968 -125.71 -164.179 -4857.3 67.5419 -119.917 65.591 -4499.13 ENERGY: 968 2486.8430 3575.4821 5666.8712 11.4206 -88164.8871 1367.6631 0.0000 0.0000 0.0000 -75056.6071 0.0000 -75056.6071 -75056.6071 0.0000 -4785.5246 -4731.1134 329585.6008 -4785.5246 -4731.1134 LINE MINIMIZER BRACKET: DX 0.000104225 0.000938026 DU -0.0311555 9.05919 DUDX -1369.47 612.256 18439.7 PRESSURE: 969 -4895.26 -168.558 -125.766 -168.558 -4919.86 64.218 -125.766 64.218 -4543.78 GPRESSURE: 969 -4836.97 -159.709 -125.53 -164.007 -4857.89 67.4631 -119.767 65.5143 -4499.45 ENERGY: 969 2486.6655 3575.6646 5666.8900 11.4141 -88164.6290 1367.3935 0.0000 0.0000 0.0000 -75056.6013 0.0000 -75056.6013 -75056.6013 0.0000 -4786.2987 -4731.4385 329585.6008 -4786.2987 -4731.4385 LINE MINIMIZER BRACKET: DX 3.50163e-05 0.000938026 DU -0.00581181 9.05919 DUDX -53.435 612.256 18439.7 PRESSURE: 970 -4894.89 -168.846 -125.885 -168.846 -4919.24 64.2443 -125.885 64.2443 -4543.34 GPRESSURE: 970 -4836.92 -159.862 -125.643 -164.108 -4857.55 67.5129 -119.863 65.5636 -4499.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 2486.7714 3575.5531 5666.8786 11.4180 -88164.7833 1367.5569 0.0000 0.0000 0.0000 -75056.6054 0.0000 -75056.6054 -75056.6054 0.0000 -4785.8254 -4731.2383 329585.6008 -4785.8254 -4731.2383 LINE MINIMIZER BRACKET: DX 1.37742e-05 0.000938026 DU -0.001696 9.05919 DUDX 350.387 612.256 18439.7 PRESSURE: 971 -4894.67 -169.039 -125.956 -169.039 -4918.83 64.258 -125.956 64.258 -4543.08 GPRESSURE: 971 -4836.91 -159.968 -125.71 -164.179 -4857.3 67.5419 -119.917 65.591 -4499.13 ENERGY: 971 2486.8430 3575.4821 5666.8712 11.4206 -88164.8871 1367.6631 0.0000 0.0000 0.0000 -75056.6071 0.0000 -75056.6071 -75056.6071 0.0000 -4785.5246 -4731.1134 329585.6008 -4785.5246 -4731.1134 LINE MINIMIZER REDUCING GRADIENT FROM 19824 TO 19.824 PRESSURE: 972 -4856.88 -164.642 -127.157 -164.642 -4888.2 63.4505 -127.157 63.4505 -4509.69 GPRESSURE: 972 -4824.87 -157.028 -125.931 -160.03 -4853.29 64.5104 -120.277 62.3686 -4485.3 ENERGY: 972 2480.0361 3571.4608 5666.4583 11.3310 -88165.3194 1371.2477 0.0000 0.0000 0.0000 -75064.7855 0.0000 -75064.7855 -75064.7855 0.0000 -4751.5910 -4721.1530 329585.6008 -4751.5910 -4721.1530 PRESSURE: 973 -4820.68 -160.329 -128.384 -160.329 -4859.4 62.6534 -128.384 62.6534 -4478.18 GPRESSURE: 973 -4812.82 -154.236 -126.221 -156.021 -4849.5 61.4854 -120.726 59.1551 -4471.77 ENERGY: 973 2475.9983 3568.4785 5666.0873 11.2745 -88165.8154 1375.1354 0.0000 0.0000 0.0000 -75068.8414 0.0000 -75068.8414 -75068.8414 0.0000 -4719.4160 -4711.3607 329585.6008 -4719.4160 -4711.3607 PRESSURE: 974 -4753.63 -151.707 -130.39 -151.707 -4807.28 61.1591 -130.39 61.1591 -4420.46 GPRESSURE: 974 -4789.31 -148.809 -126.525 -148.135 -4842.59 55.5349 -121.347 52.831 -4445.32 ENERGY: 974 2476.2404 3565.6226 5665.4737 11.2601 -88167.1008 1383.8225 0.0000 0.0000 0.0000 -75064.6815 0.0000 -75064.6815 -75064.6815 0.0000 -4660.4584 -4692.4074 329585.6008 -4660.4584 -4692.4074 LINE MINIMIZER BRACKET: DX 0.000520489 0.00104098 DU -4.05592 4.15992 DUDX -11878 -3930.37 11974.6 PRESSURE: 975 -4803.49 -158.172 -128.902 -158.172 -4845.9 62.2514 -128.902 62.2514 -4463.29 GPRESSURE: 975 -4807.03 -152.85 -126.298 -154.028 -4847.81 59.9781 -120.88 57.5576 -4465.21 ENERGY: 975 2475.0239 3567.3844 5665.9191 11.2587 -88166.1818 1377.1757 0.0000 0.0000 0.0000 -75069.4200 0.0000 -75069.4200 -75069.4200 0.0000 -4704.2274 -4706.6818 329585.6008 -4704.2274 -4706.6818 LINE MINIMIZER BRACKET: DX 0.000258084 0.000782894 DU -0.578657 4.73858 DUDX -3930.37 11.5086 11974.6 LINE MINIMIZER REDUCING GRADIENT FROM 25511.1 TO 25.5111 PRESSURE: 976 -4785.25 -157.831 -127.368 -157.831 -4823.38 57.9467 -127.368 57.9467 -4462.37 GPRESSURE: 976 -4794.16 -155.625 -124.719 -155.857 -4834.57 56.8755 -118.851 52.5102 -4459.97 ENERGY: 976 2474.9605 3567.1397 5665.4545 11.1513 -88178.8541 1381.9528 0.0000 0.0000 0.0000 -75078.1952 0.0000 -75078.1952 -75078.1952 0.0000 -4690.3354 -4696.2342 329585.6008 -4690.3354 -4696.2342 PRESSURE: 977 -4769.11 -157.447 -125.774 -157.447 -4802.86 53.7937 -125.774 53.7937 -4463.7 GPRESSURE: 977 -4781.47 -158.425 -123.085 -157.704 -4821.46 53.9385 -116.777 47.6263 -4455.1 ENERGY: 977 2478.8141 3568.1834 5665.0409 11.0778 -88191.5317 1387.0688 0.0000 0.0000 0.0000 -75081.3466 0.0000 -75081.3466 -75081.3466 0.0000 -4678.5541 -4686.0085 329585.6008 -4678.5541 -4686.0085 PRESSURE: 978 -4743.17 -156.285 -122.764 -156.285 -4768.35 45.5878 -122.764 45.5878 -4473.45 GPRESSURE: 978 -4756.64 -163.826 -120.03 -161.176 -4796.14 48.1486 -112.852 37.984 -4446.86 ENERGY: 978 2498.2934 3574.1364 5664.3698 11.0332 -88217.1931 1398.3245 0.0000 0.0000 0.0000 -75071.0358 0.0000 -75071.0358 -75071.0358 0.0000 -4661.6563 -4666.5475 329585.6008 -4661.6563 -4666.5475 LINE MINIMIZER BRACKET: DX 0.00045204 0.00090408 DU -3.15149 10.3108 DUDX -13222.1 -919.558 23742.6 PRESSURE: 979 -4766.15 -157.327 -125.495 -157.327 -4799.04 52.9983 -125.495 52.9983 -4464.26 GPRESSURE: 979 -4778.97 -158.948 -122.8 -158.036 -4818.89 53.3845 -116.406 46.6848 -4454.2 ENERGY: 979 2480.0553 3568.5468 5664.9644 11.0672 -88194.0964 1388.1328 0.0000 0.0000 0.0000 -75081.3300 0.0000 -75081.3300 -75081.3300 0.0000 -4676.4846 -4684.0225 329585.6008 -4676.4846 -4684.0225 LINE MINIMIZER BRACKET: DX 0.00045204 9.0408e-05 DU -3.15149 0.0166264 DUDX -13222.1 -919.558 1543.12 PRESSURE: 980 -4767.88 -157.393 -125.648 -157.393 -4801.28 53.4523 -125.648 53.4523 -4463.91 GPRESSURE: 980 -4780.45 -158.64 -122.957 -157.839 -4820.41 53.6976 -116.613 47.2237 -4454.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 2479.3122 3568.3286 5665.0088 11.0732 -88192.6108 1387.5104 0.0000 0.0000 0.0000 -75081.3776 0.0000 -75081.3776 -75081.3776 0.0000 -4677.6939 -4685.1925 329585.6008 -4677.6939 -4685.1925 LINE MINIMIZER BRACKET: DX 3.76702e-05 5.27378e-05 DU -0.030922 0.0475484 DUDX -919.558 106.535 1543.12 PRESSURE: 981 -4768.01 -157.398 -125.662 -157.398 -4801.44 53.4852 -125.662 53.4852 -4463.9 GPRESSURE: 981 -4780.55 -158.618 -122.971 -157.825 -4820.52 53.7209 -116.631 47.2623 -4454.76 ENERGY: 981 2479.2612 3568.3136 5665.0120 11.0737 -88192.5056 1387.4662 0.0000 0.0000 0.0000 -75081.3790 0.0000 -75081.3790 -75081.3790 0.0000 -4677.7824 -4685.2771 329585.6008 -4677.7824 -4685.2771 LINE MINIMIZER BRACKET: DX 3.39032e-05 3.76702e-06 DU -0.0323251 0.00140311 DUDX -919.558 3.87783 106.535 LINE MINIMIZER REDUCING GRADIENT FROM 21670.7 TO 21.6707 PRESSURE: 982 -4778.3 -158.189 -125.016 -158.189 -4799.2 53.7676 -125.016 53.7676 -4471.79 GPRESSURE: 982 -4781.31 -159.701 -123.018 -158.094 -4811.03 55.7515 -116.2 47.9439 -4451.76 ENERGY: 982 2483.9583 3570.9965 5664.6244 11.0670 -88212.4498 1391.9532 0.0000 0.0000 0.0000 -75089.8505 0.0000 -75089.8505 -75089.8505 0.0000 -4683.0976 -4681.3650 329585.6008 -4683.0976 -4681.3650 PRESSURE: 983 -4790.13 -158.829 -124.291 -158.829 -4798.58 53.9215 -124.291 53.9215 -4481.44 GPRESSURE: 983 -4781.98 -160.665 -123.019 -158.243 -4801.54 57.7112 -115.716 48.5476 -4448.8 ENERGY: 983 2491.2812 3574.8632 5664.2837 11.0864 -88232.3078 1396.7162 0.0000 0.0000 0.0000 -75094.0771 0.0000 -75094.0771 -75094.0771 0.0000 -4690.0486 -4677.4400 329585.6008 -4690.0486 -4677.4400 PRESSURE: 984 -4819.24 -160.155 -122.455 -160.155 -4802.96 53.9528 -122.455 53.9528 -4506.77 GPRESSURE: 984 -4783.88 -162.759 -122.758 -158.685 -4783.35 61.5352 -114.479 49.6204 -4443.85 ENERGY: 984 2513.8080 3586.1512 5663.7433 11.2034 -88272.4549 1407.0771 0.0000 0.0000 0.0000 -75090.4718 0.0000 -75090.4718 -75090.4718 0.0000 -4709.6579 -4670.3569 329585.6008 -4709.6579 -4670.3569 LINE MINIMIZER BRACKET: DX 0.000482691 0.000965382 DU -4.22665 3.60536 DUDX -13202.4 -4729.61 12238.7 PRESSURE: 985 -4797.6 -159.219 -123.798 -159.219 -4799.15 53.9916 -123.798 53.9916 -4487.67 GPRESSURE: 985 -4782.51 -161.256 -122.948 -158.372 -4796.45 58.8176 -115.377 48.8918 -4447.26 ENERGY: 985 2496.5167 3577.5397 5664.1138 11.1087 -88243.5067 1399.4984 0.0000 0.0000 0.0000 -75094.7294 0.0000 -75094.7294 -75094.7294 0.0000 -4694.8089 -4675.4068 329585.6008 -4694.8089 -4675.4068 LINE MINIMIZER BRACKET: DX 0.000269715 0.000695666 DU -0.652269 4.25763 DUDX -4729.61 7.49772 12238.7 LINE MINIMIZER REDUCING GRADIENT FROM 19955.9 TO 19.9559 PRESSURE: 986 -4779.93 -156.855 -124.052 -156.855 -4781.85 52.8775 -124.052 52.8775 -4464.61 GPRESSURE: 986 -4778.68 -159.319 -124.777 -155.785 -4789 56.8994 -117.254 46.8274 -4442 ENERGY: 986 2489.9311 3578.4970 5663.6782 11.1289 -88249.8796 1403.8713 0.0000 0.0000 0.0000 -75102.7731 0.0000 -75102.7731 -75102.7731 0.0000 -4675.4645 -4669.8910 329585.6008 -4675.4645 -4669.8910 PRESSURE: 987 -4763.72 -154.367 -124.288 -154.367 -4766.24 51.7262 -124.288 51.7262 -4443.2 GPRESSURE: 987 -4774.83 -157.293 -126.63 -153.088 -4781.81 54.9666 -119.147 44.7507 -4436.96 ENERGY: 987 2485.4517 3580.3184 5663.2984 11.1908 -88256.3550 1408.4858 0.0000 0.0000 0.0000 -75107.6100 0.0000 -75107.6100 -75107.6100 0.0000 -4657.7194 -4664.5327 329585.6008 -4657.7194 -4664.5327 PRESSURE: 988 -4735.71 -149.292 -124.646 -149.292 -4739.88 49.2156 -124.646 49.2156 -4404.89 GPRESSURE: 988 -4767.1 -153.241 -130.328 -147.632 -4768.01 50.9593 -122.906 40.4323 -4427.17 ENERGY: 988 2482.7994 3586.5565 5662.7051 11.4365 -88269.4491 1418.4470 0.0000 0.0000 0.0000 -75107.5045 0.0000 -75107.5045 -75107.5045 0.0000 -4626.8263 -4654.0949 329585.6008 -4626.8263 -4654.0949 LINE MINIMIZER BRACKET: DX 0.000484634 0.000969267 DU -4.83688 0.105452 DUDX -13263.2 -6575.66 6791.84 PRESSURE: 989 -4749.17 -151.847 -124.499 -151.847 -4752.55 50.4901 -124.499 50.4901 -4423.6 GPRESSURE: 989 -4771 -155.26 -128.468 -150.377 -4775.01 52.9803 -121.024 42.6199 -4432.1 ENERGY: 989 2483.0972 3582.9539 5662.9790 11.2915 -88262.7857 1413.2627 0.0000 0.0000 0.0000 -75109.2013 0.0000 -75109.2013 -75109.2013 0.0000 -4641.7754 -4659.3684 329585.6008 -4641.7754 -4659.3684 LINE MINIMIZER BRACKET: DX 0.000476746 0.000492522 DU -1.59137 1.69683 DUDX -6575.66 -0.121808 6791.84 LINE MINIMIZER REDUCING GRADIENT FROM 20583.9 TO 20.5839 PRESSURE: 990 -4746.34 -147.954 -126.013 -147.954 -4752.46 48.4402 -126.013 48.4402 -4418.62 GPRESSURE: 990 -4776.66 -151.303 -130.528 -146.425 -4782.74 51.5669 -124.104 43.8132 -4439.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 2475.4689 3583.9520 5662.6637 11.2639 -88267.8427 1417.4798 0.0000 0.0000 0.0000 -75117.0144 0.0000 -75117.0144 -75117.0144 0.0000 -4639.1394 -4666.3860 329585.6008 -4639.1394 -4666.3860 PRESSURE: 991 -4745.04 -143.97 -127.38 -143.97 -4753.98 46.312 -127.38 46.312 -4415.15 GPRESSURE: 991 -4782.41 -147.265 -132.455 -142.376 -4790.66 50.1177 -127.046 44.9702 -4447.55 ENERGY: 991 2470.1788 3585.7741 5662.3867 11.2587 -88272.9437 1421.9255 0.0000 0.0000 0.0000 -75121.4198 0.0000 -75121.4198 -75121.4198 0.0000 -4638.0578 -4673.5428 329585.6008 -4638.0578 -4673.5428 PRESSURE: 992 -4747.16 -135.934 -130.056 -135.934 -4762.47 41.8544 -130.056 41.8544 -4412.81 GPRESSURE: 992 -4794.35 -139.122 -136.252 -134.179 -4807.67 47.1418 -132.887 47.219 -4463.54 ENERGY: 992 2466.6199 3591.8868 5661.9464 11.3174 -88283.5049 1431.5146 0.0000 0.0000 0.0000 -75120.2197 0.0000 -75120.2197 -75120.2197 0.0000 -4640.8125 -4688.5198 329585.6008 -4640.8125 -4688.5198 LINE MINIMIZER BRACKET: DX 0.000462876 0.000925752 DU -4.40544 1.20018 DUDX -13286 -5982.42 8652.82 PRESSURE: 993 -4745.19 -140.627 -128.499 -140.627 -4756.59 44.5179 -128.499 44.5179 -4413.43 GPRESSURE: 993 -4787.29 -143.879 -134.031 -138.977 -4797.46 48.9154 -129.463 45.9154 -4454.04 ENERGY: 993 2467.5826 3587.8881 5662.1874 11.2716 -88277.2303 1425.7527 0.0000 0.0000 0.0000 -75122.5480 0.0000 -75122.5480 -75122.5480 0.0000 -4638.4022 -4679.5953 329585.6008 -4638.4022 -4679.5953 LINE MINIMIZER BRACKET: DX 0.000380433 0.000545319 DU -1.12822 2.3284 DUDX -5982.42 26.2947 8652.82 PRESSURE: 994 -4745.15 -140.958 -128.382 -140.958 -4756.28 44.6908 -128.382 44.6908 -4413.56 GPRESSURE: 994 -4786.82 -144.213 -133.869 -139.313 -4796.77 49.0272 -129.215 45.813 -4453.39 ENERGY: 994 2467.7710 3587.6517 5662.2062 11.2696 -88276.8068 1425.3629 0.0000 0.0000 0.0000 -75122.5454 0.0000 -75122.5454 -75122.5454 0.0000 -4638.3281 -4678.9931 329585.6008 -4638.3281 -4678.9931 LINE MINIMIZER BRACKET: DX 3.80433e-05 0.000545319 DU -0.00263972 2.3284 DUDX -574.808 26.2947 8652.82 PRESSURE: 995 -4745.19 -140.673 -128.48 -140.673 -4756.56 44.5347 -128.48 44.5347 -4413.45 GPRESSURE: 995 -4787.23 -143.925 -134.007 -139.023 -4797.38 48.9238 -129.426 45.8947 -4453.96 ENERGY: 995 2467.6075 3587.8552 5662.1900 11.2713 -88277.1787 1425.6990 0.0000 0.0000 0.0000 -75122.5557 0.0000 -75122.5557 -75122.5557 0.0000 -4638.3992 -4679.5201 329585.6008 -4638.3992 -4679.5201 LINE MINIMIZER BRACKET: DX 3.28159e-05 5.22742e-06 DU -0.0102454 0.00760565 DUDX -574.808 -56.2077 26.2947 PRESSURE: 996 -4745.19 -140.669 -128.483 -140.669 -4756.56 44.5308 -128.483 44.5308 -4413.45 GPRESSURE: 996 -4787.24 -143.92 -134.011 -139.018 -4797.39 48.9207 -129.43 45.8946 -4453.96 ENERGY: 996 2467.6050 3587.8585 5662.1897 11.2713 -88277.1840 1425.7044 0.0000 0.0000 0.0000 -75122.5551 0.0000 -75122.5551 -75122.5551 0.0000 -4638.3997 -4679.5279 329585.6008 -4638.3997 -4679.5279 LINE MINIMIZER BRACKET: DX 3.28159e-05 5.22742e-07 DU -0.0102454 0.000593571 DUDX -574.808 -56.2077 -47.9586 PRESSURE: 997 -4745.19 -140.673 -128.48 -140.673 -4756.56 44.5347 -128.48 44.5347 -4413.45 GPRESSURE: 997 -4787.23 -143.925 -134.007 -139.023 -4797.38 48.9238 -129.426 45.8947 -4453.96 ENERGY: 997 2467.6075 3587.8552 5662.1900 11.2713 -88277.1787 1425.6990 0.0000 0.0000 0.0000 -75122.5557 0.0000 -75122.5557 -75122.5557 0.0000 -4638.3992 -4679.5201 329585.6008 -4638.3992 -4679.5201 LINE MINIMIZER REDUCING GRADIENT FROM 26627.7 TO 26.6277 PRESSURE: 998 -4765.62 -148.007 -125.16 -148.007 -4772.61 38.2055 -125.16 38.2055 -4415.77 GPRESSURE: 998 -4791.63 -149.791 -130.426 -144.178 -4797.21 45.2249 -126.073 44.6272 -4446.86 ENERGY: 998 2469.5513 3589.3462 5661.7374 11.0663 -88293.2995 1430.7792 0.0000 0.0000 0.0000 -75130.8192 0.0000 -75130.8192 -75130.8192 0.0000 -4651.3332 -4678.5660 329585.6008 -4651.3332 -4678.5660 PRESSURE: 999 -4787.92 -155.353 -121.865 -155.353 -4791.11 31.8313 -121.865 31.8313 -4420.08 GPRESSURE: 999 -4796.02 -155.65 -126.905 -149.306 -4797.65 41.5344 -122.782 43.3763 -4440.01 ENERGY: 999 2475.0249 3591.9069 5661.3203 10.8834 -88309.5289 1436.1583 0.0000 0.0000 0.0000 -75134.2350 0.0000 -75134.2350 -75134.2350 0.0000 -4666.3696 -4677.8937 329585.6008 -4666.3696 -4677.8937 PRESSURE: 1000 -4838.4 -169.752 -115.406 -169.752 -4834.77 19.1629 -115.406 19.1629 -4434.35 GPRESSURE: 1000 -4805.08 -167.006 -120.09 -159.134 -4799.7 34.3875 -116.417 41.1218 -4426.71 TIMING: 1000 CPU: 419.309, 0.386751/step Wall: 419.309, 0.386751/step, 0.322293 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 2496.5753 3600.2350 5660.5942 10.5846 -88342.1265 1447.8362 0.0000 0.0000 0.0000 -75126.3011 0.0000 -75126.3011 -75126.3011 0.0000 -4702.5095 -4677.1628 329585.6008 -4702.5095 -4677.1628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.000400246 0.000800491 DU -3.41583 7.93389 DUDX -14504.4 -2362.91 21993.7 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.051 seconds, 2570.734 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.003 seconds, 2570.734 MB of memory in use PRESSURE: 1001 -4792.57 -156.804 -121.214 -156.804 -4795.01 30.5585 -121.214 30.5585 -4421.12 GPRESSURE: 1001 -4796.86 -156.804 -126.211 -150.31 -4797.72 40.8059 -122.134 43.1342 -4438.6 ENERGY: 1001 2476.5435 3592.5474 5661.2412 10.8495 -88312.7333 1437.2705 0.0000 0.0000 0.0000 -75134.2812 0.0000 -75134.2812 -75134.2812 0.0000 -4669.5647 -4677.7284 329585.6008 -4669.5647 -4677.7284 LINE MINIMIZER BRACKET: DX 8.00491e-05 0.000720442 DU -0.0461569 7.98005 DUDX -2362.91 68.1473 21993.7 PRESSURE: 1002 -4792.1 -156.653 -121.277 -156.653 -4794.6 30.6953 -121.277 30.6953 -4421.01 GPRESSURE: 1002 -4796.78 -156.683 -126.279 -150.204 -4797.7 40.8881 -122.197 43.1678 -4438.74 ENERGY: 1002 2476.3853 3592.4814 5661.2491 10.8528 -88312.4089 1437.1587 0.0000 0.0000 0.0000 -75134.2816 0.0000 -75134.2816 -75134.2816 0.0000 -4669.2370 -4677.7408 329585.6008 -4669.2370 -4677.7408 LINE MINIMIZER BRACKET: DX 7.20442e-05 8.00491e-06 DU -0.0465824 0.000425518 DUDX -2362.91 -174.922 68.1473 PRESSURE: 1003 -4792.28 -156.711 -121.249 -156.711 -4794.75 30.6356 -121.249 30.6356 -4421.06 GPRESSURE: 1003 -4796.81 -156.728 -126.249 -150.245 -4797.71 40.8494 -122.169 43.1476 -4438.7 ENERGY: 1003 2476.4458 3592.5066 5661.2461 10.8516 -88312.5374 1437.2016 0.0000 0.0000 0.0000 -75134.2858 0.0000 -75134.2858 -75134.2858 0.0000 -4669.3674 -4677.7409 329585.6008 -4669.3674 -4677.7409 LINE MINIMIZER BRACKET: DX 3.06963e-06 4.93529e-06 DU -0.00415179 0.00457731 DUDX -174.922 -81.6525 68.1473 PRESSURE: 1004 -4792.31 -156.719 -121.244 -156.719 -4794.78 30.6288 -121.244 30.6288 -4421.07 GPRESSURE: 1004 -4796.82 -156.735 -126.244 -150.25 -4797.71 40.8461 -122.164 43.147 -4438.69 ENERGY: 1004 2476.4555 3592.5107 5661.2456 10.8514 -88312.5576 1437.2085 0.0000 0.0000 0.0000 -75134.2860 0.0000 -75134.2860 -75134.2860 0.0000 -4669.3879 -4677.7404 329585.6008 -4669.3879 -4677.7404 LINE MINIMIZER BRACKET: DX 4.93529e-07 4.44176e-06 DU -0.000241885 0.00481919 DUDX -81.6525 -66.672 68.1473 PRESSURE: 1005 -4792.34 -156.729 -121.241 -156.729 -4794.81 30.6192 -121.241 30.6192 -4421.08 GPRESSURE: 1005 -4796.83 -156.743 -126.241 -150.257 -4797.72 40.8399 -122.161 43.1432 -4438.68 ENERGY: 1005 2476.4643 3592.5144 5661.2451 10.8512 -88312.5782 1437.2147 0.0000 0.0000 0.0000 -75134.2885 0.0000 -75134.2885 -75134.2885 0.0000 -4669.4091 -4677.7427 329585.6008 -4669.4091 -4677.7427 LINE MINIMIZER BRACKET: DX 4.44176e-07 3.99758e-06 DU -0.00254855 0.00736774 DUDX -66.672 -53.2069 68.1473 PRESSURE: 1006 -4792.36 -156.737 -121.239 -156.737 -4794.83 30.6136 -121.239 30.6136 -4421.08 GPRESSURE: 1006 -4796.83 -156.749 -126.239 -150.263 -4797.72 40.8371 -122.159 43.1427 -4438.68 ENERGY: 1006 2476.4722 3592.5177 5661.2448 10.8510 -88312.5937 1437.2202 0.0000 0.0000 0.0000 -75134.2879 0.0000 -75134.2879 -75134.2879 0.0000 -4669.4247 -4677.7414 329585.6008 -4669.4247 -4677.7414 LINE MINIMIZER BRACKET: DX 4.44176e-07 3.99758e-07 DU -0.00254855 0.000697841 DUDX -66.672 -53.2069 -41.0681 PRESSURE: 1007 -4792.34 -156.729 -121.241 -156.729 -4794.81 30.6192 -121.241 30.6192 -4421.08 GPRESSURE: 1007 -4796.83 -156.743 -126.241 -150.257 -4797.72 40.8399 -122.161 43.1432 -4438.68 ENERGY: 1007 2476.4643 3592.5144 5661.2451 10.8512 -88312.5782 1437.2147 0.0000 0.0000 0.0000 -75134.2885 0.0000 -75134.2885 -75134.2885 0.0000 -4669.4091 -4677.7427 329585.6008 -4669.4091 -4677.7427 LINE MINIMIZER REDUCING GRADIENT FROM 21547.7 TO 21.5477 PRESSURE: 1008 -4821.73 -153.646 -119.812 -153.646 -4830.78 29.13 -119.812 29.13 -4450.15 GPRESSURE: 1008 -4802.53 -152.067 -123.287 -144.971 -4808.04 39.4142 -119.362 42.0376 -4446.16 ENERGY: 1008 2482.1399 3593.2741 5660.8010 10.7299 -88331.3880 1442.4961 0.0000 0.0000 0.0000 -75141.9470 0.0000 -75141.9470 -75141.9470 0.0000 -4700.8865 -4685.5766 329585.6008 -4700.8865 -4685.5766 PRESSURE: 1009 -4853.04 -150.489 -118.385 -150.489 -4868.42 27.4718 -118.385 27.4718 -4480.67 GPRESSURE: 1009 -4808.6 -147.318 -120.376 -139.609 -4818.48 37.8436 -116.593 40.7952 -4453.64 ENERGY: 1009 2490.2272 3594.9018 5660.4001 10.6523 -88350.2654 1448.0288 0.0000 0.0000 0.0000 -75146.0551 0.0000 -75146.0551 -75146.0551 0.0000 -4734.0397 -4693.5737 329585.6008 -4734.0397 -4693.5737 PRESSURE: 1010 -4920.54 -144.099 -115.358 -144.099 -4949.11 23.9682 -115.358 23.9682 -4546.68 GPRESSURE: 1010 -4821.01 -137.747 -114.511 -128.775 -4840.13 34.6051 -110.95 38.2271 -4469.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 2513.6694 3600.7627 5659.7290 10.6292 -88388.2965 1459.8697 0.0000 0.0000 0.0000 -75143.6365 0.0000 -75143.6365 -75143.6365 0.0000 -4805.4420 -4710.1196 329585.6008 -4805.4420 -4710.1196 LINE MINIMIZER BRACKET: DX 0.000439292 0.000878584 DU -4.10812 2.41866 DUDX -13497.4 -5416.24 10848.8 PRESSURE: 1011 -4874.55 -148.416 -117.41 -148.416 -4894.33 26.3795 -117.41 26.3795 -4501.76 GPRESSURE: 1011 -4812.54 -144.192 -118.437 -136.069 -4825.51 36.8224 -114.736 39.9935 -4458.65 ENERGY: 1011 2496.9226 3596.4597 5660.1583 10.6251 -88362.7655 1451.8381 0.0000 0.0000 0.0000 -75146.7616 0.0000 -75146.7616 -75146.7616 0.0000 -4756.8800 -4698.9003 329585.6008 -4756.8800 -4698.9003 LINE MINIMIZER BRACKET: DX 0.000291256 0.000587328 DU -0.706469 3.12513 DUDX -5416.24 -40.1554 10848.8 PRESSURE: 1012 -4879.01 -147.985 -117.195 -147.985 -4899.68 26.122 -117.195 26.122 -4506.17 GPRESSURE: 1012 -4813.38 -143.547 -118.03 -135.34 -4826.97 36.5821 -114.345 39.7951 -4459.74 ENERGY: 1012 2498.4018 3596.8201 5660.1119 10.6220 -88365.3280 1452.6201 0.0000 0.0000 0.0000 -75146.7521 0.0000 -75146.7521 -75146.7521 0.0000 -4761.6197 -4700.0280 329585.6008 -4761.6197 -4700.0280 LINE MINIMIZER BRACKET: DX 0.000291256 5.87328e-05 DU -0.706469 0.00944534 DUDX -5416.24 -40.1554 1045.75 PRESSURE: 1013 -4875 -148.38 -117.393 -148.38 -4894.87 26.354 -117.393 26.354 -4502.19 GPRESSURE: 1013 -4812.63 -144.135 -118.401 -136.003 -4825.67 36.7987 -114.702 39.9738 -4458.75 ENERGY: 1013 2497.0685 3596.4950 5660.1536 10.6248 -88363.0228 1451.9161 0.0000 0.0000 0.0000 -75146.7647 0.0000 -75146.7647 -75146.7647 0.0000 -4757.3541 -4699.0147 329585.6008 -4757.3541 -4699.0147 LINE MINIMIZER BRACKET: DX 5.87328e-06 5.28595e-05 DU -0.0030916 0.0125369 DUDX -40.1554 68.5085 1045.75 PRESSURE: 1014 -4874.95 -148.385 -117.395 -148.385 -4894.82 26.3566 -117.395 26.3566 -4502.14 GPRESSURE: 1014 -4812.62 -144.141 -118.405 -136.011 -4825.65 36.801 -114.705 39.9759 -4458.74 ENERGY: 1014 2497.0539 3596.4915 5660.1541 10.6248 -88362.9968 1451.9083 0.0000 0.0000 0.0000 -75146.7641 0.0000 -75146.7641 -75146.7641 0.0000 -4757.3062 -4699.0029 329585.6008 -4757.3062 -4699.0029 LINE MINIMIZER BRACKET: DX 5.87328e-07 5.28595e-05 DU -0.00059875 0.0125369 DUDX 57.6514 68.5085 1045.75 PRESSURE: 1015 -4875 -148.38 -117.393 -148.38 -4894.87 26.354 -117.393 26.354 -4502.19 GPRESSURE: 1015 -4812.63 -144.135 -118.401 -136.003 -4825.67 36.7987 -114.702 39.9738 -4458.75 ENERGY: 1015 2497.0685 3596.4950 5660.1536 10.6248 -88363.0228 1451.9161 0.0000 0.0000 0.0000 -75146.7647 0.0000 -75146.7647 -75146.7647 0.0000 -4757.3541 -4699.0147 329585.6008 -4757.3541 -4699.0147 LINE MINIMIZER REDUCING GRADIENT FROM 21085.9 TO 21.0859 PRESSURE: 1016 -4857.45 -150.187 -118.608 -150.187 -4877.14 30.9666 -118.608 30.9666 -4491.42 GPRESSURE: 1016 -4802.09 -146.748 -117.871 -140.244 -4813.3 37.6445 -115.876 41.4424 -4452.64 ENERGY: 1016 2493.1086 3593.2154 5659.8183 10.6604 -88368.0509 1456.8220 0.0000 0.0000 0.0000 -75154.4263 0.0000 -75154.4263 -75154.4263 0.0000 -4742.0004 -4689.3421 329585.6008 -4742.0004 -4689.3421 PRESSURE: 1017 -4841.29 -152.037 -119.835 -152.037 -4861.21 35.6506 -119.835 35.6506 -4482.01 GPRESSURE: 1017 -4791.49 -149.409 -117.364 -144.518 -4801.32 38.6132 -117.07 43.039 -4446.52 ENERGY: 1017 2491.0253 3590.6986 5659.5257 10.7213 -88373.1498 1461.9704 0.0000 0.0000 0.0000 -75159.2087 0.0000 -75159.2087 -75159.2087 0.0000 -4728.1689 -4679.7739 329585.6008 -4728.1689 -4679.7739 PRESSURE: 1018 -4812.91 -155.729 -122.518 -155.729 -4834.36 44.8968 -122.518 44.8968 -4467.33 GPRESSURE: 1018 -4769.81 -154.726 -116.619 -153.021 -4778.09 40.5752 -119.692 46.2787 -4434.24 ENERGY: 1018 2492.4803 3587.9514 5659.0694 10.9190 -88383.4019 1473.0180 0.0000 0.0000 0.0000 -75159.9637 0.0000 -75159.9637 -75159.9637 0.0000 -4704.8674 -4660.7140 329585.6008 -4704.8674 -4660.7140 PRESSURE: 1019 -4773.35 -163.393 -127.743 -163.393 -4801.11 62.7459 -127.743 62.7459 -4455.38 GPRESSURE: 1019 -4725.9 -165.582 -115.203 -170.145 -4735.07 44.4574 -124.872 52.8016 -4410.41 ENERGY: 1019 2517.8618 3591.5859 5658.6789 11.6195 -88405.0256 1498.3015 0.0000 0.0000 0.0000 -75126.9780 0.0000 -75126.9780 -75126.9780 0.0000 -4676.6110 -4623.7922 329585.6008 -4676.6110 -4623.7922 LINE MINIMIZER BRACKET: DX 0.000858788 0.00171758 DU -0.755014 32.9857 DUDX -7679.13 5765.01 32856.2 PRESSURE: 1020 -4824.56 -154.123 -121.33 -154.123 -4845.17 40.931 -121.33 40.931 -4472.96 GPRESSURE: 1020 -4779.28 -152.415 -116.909 -149.33 -4788.02 39.7452 -118.531 44.8942 -4439.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 2490.9290 3588.7690 5659.2462 10.8208 -88378.9170 1468.1001 0.0000 0.0000 0.0000 -75161.0520 0.0000 -75161.0520 -75161.0520 0.0000 -4714.2313 -4668.9396 329585.6008 -4714.2313 -4668.9396 LINE MINIMIZER BRACKET: DX 0.000486212 0.000372576 DU -1.84333 1.08831 DUDX -7679.13 -73.3558 5765.01 PRESSURE: 1021 -4823.36 -154.281 -121.445 -154.281 -4844.04 41.3341 -121.445 41.3341 -4472.37 GPRESSURE: 1021 -4778.35 -152.644 -116.877 -149.697 -4787.03 39.8329 -118.645 45.0389 -4439.01 ENERGY: 1021 2491.0207 3588.6614 5659.2271 10.8297 -88379.3758 1468.5832 0.0000 0.0000 0.0000 -75161.0537 0.0000 -75161.0537 -75161.0537 0.0000 -4713.2587 -4668.1289 329585.6008 -4713.2587 -4668.1289 LINE MINIMIZER BRACKET: DX 3.72576e-05 0.000335318 DU -0.00168929 1.09 DUDX -73.3558 509.87 5765.01 PRESSURE: 1022 -4823.89 -154.203 -121.401 -154.203 -4844.53 41.1575 -121.401 41.1575 -4472.63 GPRESSURE: 1022 -4778.76 -152.533 -116.899 -149.523 -4787.45 39.8012 -118.601 44.9803 -4439.23 ENERGY: 1022 2490.9769 3588.7101 5659.2358 10.8256 -88379.1477 1468.3611 0.0000 0.0000 0.0000 -75161.0382 0.0000 -75161.0382 -75161.0382 0.0000 -4713.6834 -4668.4803 329585.6008 -4713.6834 -4668.4803 LINE MINIMIZER BRACKET: DX 1.71075e-05 0.000335318 DU -0.0154812 1.09 DUDX 242.097 509.87 5765.01 PRESSURE: 1023 -4823.36 -154.281 -121.445 -154.281 -4844.04 41.3341 -121.445 41.3341 -4472.37 GPRESSURE: 1023 -4778.35 -152.644 -116.877 -149.697 -4787.03 39.8329 -118.645 45.0389 -4439.01 ENERGY: 1023 2491.0207 3588.6614 5659.2271 10.8297 -88379.3758 1468.5832 0.0000 0.0000 0.0000 -75161.0537 0.0000 -75161.0537 -75161.0537 0.0000 -4713.2587 -4668.1289 329585.6008 -4713.2587 -4668.1289 LINE MINIMIZER REDUCING GRADIENT FROM 22751.8 TO 22.7518 PRESSURE: 1024 -4762.81 -156.333 -121.571 -156.333 -4791.1 42.29 -121.571 42.29 -4408.43 GPRESSURE: 1024 -4758.02 -155.357 -116.674 -153.305 -4778.05 37.5658 -118.522 43.059 -4411.86 ENERGY: 1024 2482.8002 3580.0276 5658.4593 10.8753 -88382.5858 1478.5175 0.0000 0.0000 0.0000 -75171.9060 0.0000 -75171.9060 -75171.9060 0.0000 -4654.1131 -4649.3078 329585.6008 -4654.1131 -4649.3078 PRESSURE: 1025 -4708.88 -158.19 -121.747 -158.19 -4744.94 43.0304 -121.747 43.0304 -4351.4 GPRESSURE: 1025 -4737.92 -157.794 -116.489 -156.62 -4769.67 35.3463 -118.399 41.1252 -4385.71 ENERGY: 1025 2484.6086 3575.3546 5657.8622 10.9788 -88386.0490 1489.5414 0.0000 0.0000 0.0000 -75167.7033 0.0000 -75167.7033 -75167.7033 0.0000 -4601.7392 -4631.0988 329585.6008 -4601.7392 -4631.0988 LINE MINIMIZER BRACKET: DX 0.000802453 0.000802453 DU -10.8523 4.2027 DUDX -22751.8 -4090.77 14670.8 PRESSURE: 1026 -4750.35 -156.782 -121.6 -156.782 -4780.41 42.4274 -121.6 42.4274 -4395.34 GPRESSURE: 1026 -4753.52 -155.938 -116.624 -154.081 -4776.18 37.0337 -118.493 42.586 -4406.05 ENERGY: 1026 2482.3373 3578.6642 5658.3137 10.8931 -88383.3107 1480.8394 0.0000 0.0000 0.0000 -75172.2630 0.0000 -75172.2630 -75172.2630 0.0000 -4642.0360 -4645.2498 329585.6008 -4642.0360 -4645.2498 LINE MINIMIZER BRACKET: DX 0.000175955 0.000626498 DU -0.356956 4.55965 DUDX -4090.77 13.4847 14670.8 LINE MINIMIZER REDUCING GRADIENT FROM 21082.1 TO 21.0821 PRESSURE: 1027 -4734.56 -157.515 -123.587 -157.515 -4761.57 41.8323 -123.587 41.8323 -4395.1 GPRESSURE: 1027 -4742.99 -156.045 -118.756 -153.089 -4766.29 35.2557 -120.309 40.7521 -4403.7 ENERGY: 1027 2483.1686 3576.3420 5657.9807 10.8805 -88393.7131 1486.0808 0.0000 0.0000 0.0000 -75179.2605 0.0000 -75179.2605 -75179.2605 0.0000 -4630.4117 -4637.6591 329585.6008 -4630.4117 -4637.6591 PRESSURE: 1028 -4720.28 -158.263 -125.478 -158.263 -4744.48 41.222 -125.478 41.222 -4396.31 GPRESSURE: 1028 -4732.53 -156.165 -120.788 -152.113 -4756.75 33.5005 -122.032 38.9404 -4401.46 ENERGY: 1028 2486.4185 3574.9032 5657.6881 10.9052 -88404.1753 1491.5506 0.0000 0.0000 0.0000 -75182.7096 0.0000 -75182.7096 -75182.7096 0.0000 -4620.3582 -4630.2482 329585.6008 -4620.3582 -4630.2482 PRESSURE: 1029 -4696.17 -159.887 -129.331 -159.887 -4715.04 39.8205 -129.331 39.8205 -4403.57 GPRESSURE: 1029 -4711.77 -156.506 -124.929 -150.262 -4738.26 29.9048 -125.549 35.2495 -4397.77 ENERGY: 1029 2500.1655 3574.6811 5657.2236 11.0671 -88425.2646 1503.2002 0.0000 0.0000 0.0000 -75178.9270 0.0000 -75178.9270 -75178.9270 0.0000 -4604.9265 -4615.9322 329585.6008 -4604.9265 -4615.9322 LINE MINIMIZER BRACKET: DX 0.000414668 0.000829336 DU -3.4491 3.78266 DUDX -12541.3 -3988.45 13162.3 PRESSURE: 1030 -4714.04 -158.627 -126.377 -158.627 -4736.98 40.9464 -126.377 40.9464 -4397.49 GPRESSURE: 1030 -4727.59 -156.232 -121.749 -151.67 -4752.31 32.7018 -122.851 38.1135 -4400.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 2488.7613 3574.5345 5657.5654 10.9296 -88409.0467 1494.1822 0.0000 0.0000 0.0000 -75183.0737 0.0000 -75183.0737 -75183.0737 0.0000 -4616.1692 -4626.8181 329585.6008 -4616.1692 -4626.8181 LINE MINIMIZER BRACKET: DX 0.000193447 0.000635888 DU -0.364101 4.14676 DUDX -3988.45 6.34919 13162.3 LINE MINIMIZER REDUCING GRADIENT FROM 18057.3 TO 18.0573 PRESSURE: 1031 -4714.46 -158.268 -124.95 -158.268 -4743.19 46.0826 -124.95 46.0826 -4402.7 GPRESSURE: 1031 -4718.28 -156.241 -123.018 -151.748 -4749.92 36.4194 -123.349 41.6249 -4390.63 ENERGY: 1031 2492.6544 3575.2117 5657.1694 10.9724 -88424.8582 1499.0907 0.0000 0.0000 0.0000 -75189.7596 0.0000 -75189.7596 -75189.7596 0.0000 -4620.1149 -4619.6086 329585.6008 -4620.1149 -4619.6086 PRESSURE: 1032 -4715.83 -157.938 -123.652 -157.938 -4750.73 51.2189 -123.652 51.2189 -4409.14 GPRESSURE: 1032 -4708.71 -156.236 -124.401 -151.809 -4747.65 40.167 -123.961 45.1575 -4380.79 ENERGY: 1032 2498.1644 3576.5697 5656.8083 11.0458 -88440.6256 1504.1863 0.0000 0.0000 0.0000 -75193.8511 0.0000 -75193.8511 -75193.8511 0.0000 -4625.2321 -4612.3818 329585.6008 -4625.2321 -4612.3818 PRESSURE: 1033 -4722.31 -157.305 -121.037 -157.305 -4770.03 61.0833 -121.037 61.0833 -4425.82 GPRESSURE: 1033 -4689.71 -156.139 -127.115 -151.824 -4743.65 47.342 -125.085 51.8773 -4361.47 ENERGY: 1033 2514.0465 3581.3267 5656.1903 11.2865 -88472.3818 1514.9530 0.0000 0.0000 0.0000 -75194.5788 0.0000 -75194.5788 -75194.5788 0.0000 -4639.3834 -4598.2805 329585.6008 -4639.3834 -4598.2805 PRESSURE: 1034 -4750.16 -156.795 -116.337 -156.795 -4824.63 80.4971 -116.337 80.4971 -4473.71 GPRESSURE: 1034 -4652.11 -156.195 -132.969 -152.084 -4737.05 61.6784 -127.627 65.2808 -4323.59 ENERGY: 1034 2565.3638 3598.9882 5655.3690 12.1560 -88536.4096 1538.9053 0.0000 0.0000 0.0000 -75165.6273 0.0000 -75165.6273 -75165.6273 0.0000 -4682.8325 -4570.9162 329585.6008 -4682.8325 -4570.9162 LINE MINIMIZER BRACKET: DX 0.00087229 0.00174458 DU -0.72769 28.9515 DUDX -6593.33 4934.11 28229.1 PRESSURE: 1035 -4719 -157.527 -122.156 -157.527 -4761.19 56.9283 -122.156 56.9283 -4418.02 GPRESSURE: 1035 -4697.89 -156.152 -125.96 -151.792 -4745.37 44.321 -124.614 49.0595 -4369.64 ENERGY: 1035 2506.4594 3578.9593 5656.4376 11.1681 -88458.8017 1510.2529 0.0000 0.0000 0.0000 -75195.5244 0.0000 -75195.5244 -75195.5244 0.0000 -4632.7371 -4604.3003 329585.6008 -4632.7371 -4604.3003 LINE MINIMIZER BRACKET: DX 0.000499221 0.000373069 DU -1.67323 0.945538 DUDX -6593.33 -4.34985 4934.11 LINE MINIMIZER REDUCING GRADIENT FROM 17271.5 TO 17.2715 PRESSURE: 1036 -4696.91 -157.507 -121.041 -157.507 -4738.33 51.2822 -121.041 51.2822 -4386.51 GPRESSURE: 1036 -4695.09 -155.868 -125.839 -150.078 -4740.77 40.745 -124.713 43.678 -4362.23 ENERGY: 1036 2497.2709 3579.4451 5655.8656 11.2514 -88469.5798 1519.7978 0.0000 0.0000 0.0000 -75205.9489 0.0000 -75205.9489 -75205.9489 0.0000 -4607.2504 -4599.3641 329585.6008 -4607.2504 -4599.3641 PRESSURE: 1037 -4680.01 -157.652 -120.05 -157.652 -4720.42 45.5708 -120.05 45.5708 -4359.9 GPRESSURE: 1037 -4692.8 -155.657 -125.751 -148.435 -4736.55 37.2708 -124.845 38.4032 -4355.47 ENERGY: 1037 2493.8284 3582.2747 5655.4403 11.4803 -88480.6748 1530.0231 0.0000 0.0000 0.0000 -75207.6281 0.0000 -75207.6281 -75207.6281 0.0000 -4586.7773 -4594.9412 329585.6008 -4586.7773 -4594.9412 PRESSURE: 1038 -4660.27 -158.295 -118.071 -158.295 -4699 33.3491 -118.071 33.3491 -4321.24 GPRESSURE: 1038 -4688.25 -155.287 -125.339 -145.212 -4728.89 30.121 -124.92 27.619 -4343.63 ENERGY: 1038 2504.1927 3594.9650 5655.0261 12.4110 -88503.2824 1552.6140 0.0000 0.0000 0.0000 -75184.0736 0.0000 -75184.0736 -75184.0736 0.0000 -4560.1689 -4586.9234 329585.6008 -4560.1689 -4586.9234 LINE MINIMIZER BRACKET: DX 0.000866336 0.00173267 DU -1.67915 23.5545 DUDX -7033.05 3240.03 23933.2 PRESSURE: 1039 -4684.8 -157.564 -120.338 -157.564 -4725.51 47.376 -120.338 47.376 -4367.62 GPRESSURE: 1039 -4693.53 -155.691 -125.766 -148.915 -4737.85 38.3568 -124.786 40.0528 -4357.44 ENERGY: 1039 2494.2879 3581.1375 5655.5576 11.3925 -88477.1698 1526.7496 0.0000 0.0000 0.0000 -75208.0448 0.0000 -75208.0448 -75208.0448 0.0000 -4592.6446 -4596.2732 329585.6008 -4592.6446 -4596.2732 LINE MINIMIZER BRACKET: DX 0.000595303 0.000271033 DU -2.09584 0.416698 DUDX -7033.05 21.4797 3240.03 PRESSURE: 1040 -4685.96 -157.563 -120.418 -157.563 -4726.69 47.7761 -120.418 47.7761 -4369.4 GPRESSURE: 1040 -4693.73 -155.714 -125.784 -149.037 -4738.13 38.6002 -124.789 40.4188 -4357.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 2494.4641 3580.9185 5655.5853 11.3752 -88476.4193 1526.0397 0.0000 0.0000 0.0000 -75208.0365 0.0000 -75208.0365 -75208.0365 0.0000 -4594.0167 -4596.5898 329585.6008 -4594.0167 -4596.5898 LINE MINIMIZER BRACKET: DX 5.95303e-05 0.000271033 DU -0.00829 0.416698 DUDX -684.872 21.4797 3240.03 PRESSURE: 1041 -4684.91 -157.56 -120.348 -157.56 -4725.63 47.4205 -120.348 47.4205 -4367.81 GPRESSURE: 1041 -4693.55 -155.689 -125.769 -148.924 -4737.88 38.3849 -124.788 40.0935 -4357.49 ENERGY: 1041 2494.3043 3581.1151 5655.5604 11.3907 -88477.0973 1526.6784 0.0000 0.0000 0.0000 -75208.0484 0.0000 -75208.0484 -75208.0484 0.0000 -4592.7838 -4596.3077 329585.6008 -4592.7838 -4596.3077 LINE MINIMIZER BRACKET: DX 5.35772e-05 5.95303e-06 DU -0.0119025 0.00361246 DUDX -684.872 -49.0535 21.4797 PRESSURE: 1042 -4684.9 -157.561 -120.347 -157.561 -4725.62 47.4165 -120.347 47.4165 -4367.79 GPRESSURE: 1042 -4693.55 -155.69 -125.769 -148.923 -4737.88 38.3826 -124.788 40.0898 -4357.49 ENERGY: 1042 2494.3026 3581.1174 5655.5601 11.3909 -88477.1043 1526.6855 0.0000 0.0000 0.0000 -75208.0478 0.0000 -75208.0478 -75208.0478 0.0000 -4592.7696 -4596.3039 329585.6008 -4592.7696 -4596.3039 LINE MINIMIZER BRACKET: DX 5.35772e-05 5.95303e-07 DU -0.0119025 0.000561595 DUDX -684.872 -49.0535 -41.9854 PRESSURE: 1043 -4684.91 -157.56 -120.348 -157.56 -4725.63 47.4205 -120.348 47.4205 -4367.81 GPRESSURE: 1043 -4693.55 -155.689 -125.769 -148.924 -4737.88 38.3849 -124.788 40.0935 -4357.49 ENERGY: 1043 2494.3043 3581.1151 5655.5604 11.3907 -88477.0973 1526.6784 0.0000 0.0000 0.0000 -75208.0484 0.0000 -75208.0484 -75208.0484 0.0000 -4592.7838 -4596.3077 329585.6008 -4592.7838 -4596.3077 LINE MINIMIZER REDUCING GRADIENT FROM 21417.6 TO 21.4176 PRESSURE: 1044 -4659.77 -151.846 -125.819 -151.846 -4714.21 45.6627 -125.819 45.6627 -4347.33 GPRESSURE: 1044 -4684.33 -152.412 -126.85 -143.339 -4739.36 42.8621 -127.265 41.6135 -4362.56 ENERGY: 1044 2485.6734 3583.3494 5654.9073 11.4886 -88490.2346 1536.9634 0.0000 0.0000 0.0000 -75217.8524 0.0000 -75217.8524 -75217.8524 0.0000 -4573.7684 -4595.4161 329585.6008 -4573.7684 -4595.4161 PRESSURE: 1045 -4640.81 -146.477 -131.22 -146.477 -4708.93 43.8972 -131.22 43.8972 -4333.32 GPRESSURE: 1045 -4675.72 -149.509 -127.821 -138.115 -4741.32 47.5803 -129.656 43.3217 -4368.76 ENERGY: 1045 2486.4247 3588.4324 5654.4020 11.7171 -88503.5705 1548.0854 0.0000 0.0000 0.0000 -75214.5089 0.0000 -75214.5089 -75214.5089 0.0000 -4561.0215 -4595.2685 329585.6008 -4561.0215 -4595.2685 LINE MINIMIZER BRACKET: DX 0.000763725 0.000763725 DU -9.80406 3.34354 DUDX -21417.6 -4244.5 12961.5 PRESSURE: 1046 -4654.56 -150.492 -127.148 -150.492 -4712.35 45.2364 -127.148 45.2364 -4343.29 GPRESSURE: 1046 -4682.19 -151.666 -127.089 -142.023 -4739.81 44.013 -127.849 42.0248 -4363.99 ENERGY: 1046 2484.9875 3584.3366 5654.7692 11.5328 -88493.5121 1539.6222 0.0000 0.0000 0.0000 -75218.2638 0.0000 -75218.2638 -75218.2638 0.0000 -4570.0664 -4595.3289 329585.6008 -4570.0664 -4595.3289 LINE MINIMIZER BRACKET: DX 0.000187976 0.000575748 DU -0.411395 3.75493 DUDX -4244.5 -13.2389 12961.5 LINE MINIMIZER REDUCING GRADIENT FROM 20208.5 TO 20.2085 PRESSURE: 1047 -4676.69 -149.925 -125.183 -149.925 -4728.85 44.5917 -125.183 44.5917 -4355.99 GPRESSURE: 1047 -4693.02 -152.618 -123.895 -142.892 -4744.45 45.0957 -124.31 41.2681 -4371.65 ENERGY: 1047 2485.8220 3586.8772 5654.4071 11.4297 -88508.1618 1544.8798 0.0000 0.0000 0.0000 -75224.7461 0.0000 -75224.7461 -75224.7461 0.0000 -4587.1779 -4603.0409 329585.6008 -4587.1779 -4603.0409 PRESSURE: 1048 -4700.5 -149.414 -123.143 -149.414 -4746.83 43.8104 -123.143 43.8104 -4370.07 GPRESSURE: 1048 -4704.16 -153.597 -120.596 -143.797 -4749.2 46.095 -120.688 40.4257 -4379.39 ENERGY: 1048 2488.5116 3590.1214 5654.0748 11.3476 -88522.8777 1550.3229 0.0000 0.0000 0.0000 -75228.4993 0.0000 -75228.4993 -75228.4993 0.0000 -4605.7993 -4610.9157 329585.6008 -4605.7993 -4610.9157 PRESSURE: 1049 -4752.9 -148.641 -118.931 -148.641 -4787.22 42.1916 -118.931 42.1916 -4402.51 GPRESSURE: 1049 -4727.09 -155.739 -113.79 -145.769 -4759.01 48.2301 -113.291 38.837 -4395.26 ENERGY: 1049 2499.4707 3598.7219 5653.5007 11.2467 -88552.4924 1561.7791 0.0000 0.0000 0.0000 -75227.7733 0.0000 -75227.7733 -75227.7733 0.0000 -4647.5443 -4627.1208 329585.6008 -4647.5443 -4627.1208 LINE MINIMIZER BRACKET: DX 0.000388759 0.000777518 DU -3.75323 0.726044 DUDX -13179.2 -6131.49 8025.71 PRESSURE: 1050 -4722.4 -149.057 -121.394 -149.057 -4763.63 43.1079 -121.394 43.1079 -4383.49 GPRESSURE: 1050 -4713.95 -154.525 -117.734 -144.641 -4753.41 46.994 -117.561 39.7068 -4386.25 TIMING: 1050 CPU: 439.029, 0.394418/step Wall: 439.029, 0.394418/step, 0.323204 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050 2492.3519 3593.5074 5653.8108 11.2935 -88535.6964 1555.1995 0.0000 0.0000 0.0000 -75229.5332 0.0000 -75229.5332 -75229.5332 0.0000 -4623.1748 -4617.8711 329585.6008 -4623.1748 -4617.8711 LINE MINIMIZER BRACKET: DX 0.000337378 0.00044014 DU -1.03391 1.75995 DUDX -6131.49 0.586939 8025.71 LINE MINIMIZER REDUCING GRADIENT FROM 20503.5 TO 20.5035 PRESSURE: 1051 -4734.72 -148.049 -121.402 -148.049 -4778.38 38.2908 -121.402 38.2908 -4390.68 GPRESSURE: 1051 -4709.64 -153.174 -118.57 -143.706 -4752.72 41.4561 -118.458 33.1276 -4381.33 ENERGY: 1051 2494.0550 3595.5671 5653.4836 11.1316 -88550.6417 1560.4240 0.0000 0.0000 0.0000 -75235.9804 0.0000 -75235.9804 -75235.9804 0.0000 -4634.5933 -4614.5649 329585.6008 -4634.5933 -4614.5649 PRESSURE: 1052 -4748.58 -147.022 -121.467 -147.022 -4794.74 33.3755 -121.467 33.3755 -4399.5 GPRESSURE: 1052 -4705.51 -151.781 -119.463 -142.722 -4752.28 35.8986 -119.422 26.5309 -4376.68 ENERGY: 1052 2497.5854 3598.2776 5653.1850 10.9981 -88565.7027 1565.8291 0.0000 0.0000 0.0000 -75239.8275 0.0000 -75239.8275 -75239.8275 0.0000 -4647.6071 -4611.4905 329585.6008 -4647.6071 -4611.4905 PRESSURE: 1053 -4780.52 -144.965 -121.473 -144.965 -4832.18 23.3624 -121.473 23.3624 -4421.49 GPRESSURE: 1053 -4697.3 -148.913 -121.136 -140.685 -4752 24.8514 -121.25 13.3889 -4367.72 ENERGY: 1053 2510.1304 3605.6504 5652.6740 10.8134 -88595.8757 1577.1946 0.0000 0.0000 0.0000 -75239.4129 0.0000 -75239.4129 -75239.4129 0.0000 -4678.0613 -4605.6720 329585.6008 -4678.0613 -4605.6720 LINE MINIMIZER BRACKET: DX 0.000378442 0.000756885 DU -3.84714 0.414609 DUDX -13501.5 -6491.55 7556.5 PRESSURE: 1054 -4762.51 -146.09 -121.453 -146.09 -4811.22 28.7966 -121.453 28.7966 -4408.86 GPRESSURE: 1054 -4701.61 -150.491 -120.217 -141.81 -4752.05 30.8021 -120.242 20.4697 -4372.44 ENERGY: 1054 2502.4608 3601.3539 5652.9351 10.8995 -88579.5613 1570.9766 0.0000 0.0000 0.0000 -75240.9355 0.0000 -75240.9355 -75240.9355 0.0000 -4660.8636 -4608.7014 329585.6008 -4660.8636 -4608.7014 LINE MINIMIZER BRACKET: DX 0.000348993 0.000407892 DU -1.10795 1.52256 DUDX -6491.55 -20.134 7556.5 LINE MINIMIZER REDUCING GRADIENT FROM 19367.1 TO 19.3671 PRESSURE: 1055 -4750.77 -147.331 -121.349 -147.331 -4803.44 31.4802 -121.349 31.4802 -4396.04 GPRESSURE: 1055 -4698.41 -150.235 -120.315 -141.714 -4752.33 35.0582 -121.246 24.1689 -4367.72 ENERGY: 1055 2498.7868 3600.4984 5652.5038 10.8021 -88585.2435 1575.5283 0.0000 0.0000 0.0000 -75247.1240 0.0000 -75247.1240 -75247.1240 0.0000 -4650.0849 -4606.1521 329585.6008 -4650.0849 -4606.1521 PRESSURE: 1056 -4740.42 -148.576 -121.108 -148.576 -4797.15 34.1551 -121.108 34.1551 -4384.53 GPRESSURE: 1056 -4695.29 -149.959 -120.268 -141.597 -4752.79 39.3434 -122.108 27.8784 -4363.05 ENERGY: 1056 2496.8576 3600.2440 5652.1128 10.7479 -88590.9371 1580.2455 0.0000 0.0000 0.0000 -75250.7292 0.0000 -75250.7292 -75250.7292 0.0000 -4640.6995 -4603.7136 329585.6008 -4640.6995 -4603.7136 PRESSURE: 1057 -4724.29 -151.04 -120.473 -151.04 -4788.92 39.4 -120.473 39.4 -4366.1 GPRESSURE: 1057 -4689.73 -149.304 -120.011 -141.274 -4754.18 47.874 -123.672 35.2294 -4354.55 ENERGY: 1057 2498.2522 3601.5393 5651.4513 10.7683 -88602.6461 1590.1886 0.0000 0.0000 0.0000 -75250.4463 0.0000 -75250.4463 -75250.4463 0.0000 -4626.4342 -4599.4874 329585.6008 -4626.4342 -4599.4874 LINE MINIMIZER BRACKET: DX 0.000382901 0.000765802 DU -3.60518 0.282895 DUDX -12772.3 -6158.98 7131.07 PRESSURE: 1058 -4732.08 -149.736 -120.881 -149.736 -4792.53 36.648 -120.881 36.648 -4375.12 GPRESSURE: 1058 -4692.59 -149.662 -120.223 -141.456 -4753.35 43.372 -122.924 31.3554 -4358.96 ENERGY: 1058 2496.6411 3600.5552 5651.7808 10.7362 -88596.4254 1584.8502 0.0000 0.0000 0.0000 -75251.8620 0.0000 -75251.8620 -75251.8620 0.0000 -4633.2443 -4601.6350 329585.6008 -4633.2443 -4601.6350 LINE MINIMIZER BRACKET: DX 0.000361234 0.000404567 DU -1.13276 1.41565 DUDX -6158.98 98.1112 7131.07 PRESSURE: 1059 -4732.85 -149.617 -120.892 -149.617 -4792.94 36.3939 -120.892 36.3939 -4376.03 GPRESSURE: 1059 -4692.84 -149.691 -120.216 -141.469 -4753.3 42.9632 -122.83 31.0025 -4359.39 ENERGY: 1059 2496.5925 3600.5000 5651.8123 10.7357 -88595.8799 1584.3829 0.0000 0.0000 0.0000 -75251.8564 0.0000 -75251.8564 -75251.8564 0.0000 -4633.9387 -4601.8430 329585.6008 -4633.9387 -4601.8430 LINE MINIMIZER BRACKET: DX 3.61234e-05 0.000404567 DU -0.00553932 1.41565 DUDX -528.379 98.1112 7131.07 PRESSURE: 1060 -4732.23 -149.714 -120.87 -149.714 -4792.61 36.595 -120.87 36.595 -4375.31 GPRESSURE: 1060 -4692.64 -149.67 -120.209 -141.46 -4753.35 43.2886 -122.893 31.2835 -4359.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 2496.6304 3600.5440 5651.7869 10.7361 -88596.3230 1584.7589 0.0000 0.0000 0.0000 -75251.8667 0.0000 -75251.8667 -75251.8667 0.0000 -4633.3835 -4601.6805 329585.6008 -4633.3835 -4601.6805 LINE MINIMIZER BRACKET: DX 2.90762e-05 7.0472e-06 DU -0.0102598 0.00472047 DUDX -528.379 -24.1322 98.1112 PRESSURE: 1061 -4732.21 -149.716 -120.87 -149.716 -4792.61 36.6039 -120.87 36.6039 -4375.29 GPRESSURE: 1061 -4692.63 -149.669 -120.208 -141.46 -4753.35 43.3005 -122.895 31.2938 -4359.04 ENERGY: 1061 2496.6314 3600.5451 5651.7863 10.7361 -88596.3328 1584.7680 0.0000 0.0000 0.0000 -75251.8658 0.0000 -75251.8658 -75251.8658 0.0000 -4633.3690 -4601.6754 329585.6008 -4633.3690 -4601.6754 LINE MINIMIZER BRACKET: DX 2.90762e-05 7.0472e-07 DU -0.0102598 0.000898038 DUDX -528.379 -24.1322 -11.9059 PRESSURE: 1062 -4732.23 -149.714 -120.87 -149.714 -4792.61 36.595 -120.87 36.595 -4375.31 GPRESSURE: 1062 -4692.64 -149.67 -120.209 -141.46 -4753.35 43.2886 -122.893 31.2835 -4359.05 ENERGY: 1062 2496.6304 3600.5440 5651.7869 10.7361 -88596.3230 1584.7589 0.0000 0.0000 0.0000 -75251.8667 0.0000 -75251.8667 -75251.8667 0.0000 -4633.3835 -4601.6805 329585.6008 -4633.3835 -4601.6805 LINE MINIMIZER REDUCING GRADIENT FROM 17386.1 TO 17.3861 PRESSURE: 1063 -4700.86 -147.464 -118.77 -147.464 -4761.98 30.2709 -118.77 30.2709 -4350.09 GPRESSURE: 1063 -4681.87 -146.841 -117.096 -138.906 -4743.46 38.7689 -119.533 26.4806 -4351.39 ENERGY: 1063 2492.2686 3597.6170 5651.3495 10.7398 -88598.1843 1588.6133 0.0000 0.0000 0.0000 -75257.5961 0.0000 -75257.5961 -75257.5961 0.0000 -4604.3106 -4592.2408 329585.6008 -4604.3106 -4592.2408 PRESSURE: 1064 -4670.73 -145.201 -116.697 -145.201 -4732.57 23.9336 -116.697 23.9336 -4326.14 GPRESSURE: 1064 -4671.19 -143.991 -114.004 -136.333 -4733.68 34.2767 -116.216 21.7016 -4343.88 ENERGY: 1064 2489.5863 3595.2568 5650.9454 10.7694 -88600.0656 1592.6212 0.0000 0.0000 0.0000 -75260.8864 0.0000 -75260.8864 -75260.8864 0.0000 -4576.4802 -4582.9165 329585.6008 -4576.4802 -4582.9165 PRESSURE: 1065 -4614.49 -140.59 -112.494 -140.59 -4677.65 11.0766 -112.494 11.0766 -4282.21 GPRESSURE: 1065 -4650.37 -138.192 -107.742 -131.092 -4714.68 25.273 -109.519 12.0975 -4329.48 ENERGY: 1065 2489.2531 3592.2358 5650.2375 10.9059 -88604.0998 1601.1080 0.0000 0.0000 0.0000 -75260.3596 0.0000 -75260.3596 -75260.3596 0.0000 -4524.7854 -4564.8421 329585.6008 -4524.7854 -4564.8421 LINE MINIMIZER BRACKET: DX 0.000395765 0.00079153 DU -3.29035 0.526859 DUDX -11326.8 -5267.94 6857.68 PRESSURE: 1066 -4645.08 -143.163 -114.855 -143.163 -4707.47 18.2448 -114.855 18.2448 -4305.98 GPRESSURE: 1066 -4661.83 -141.433 -111.253 -134.016 -4725.06 30.2752 -113.261 17.4382 -4337.39 ENERGY: 1066 2488.6108 3593.6361 5650.6147 10.8173 -88601.7787 1596.3102 0.0000 0.0000 0.0000 -75261.7896 0.0000 -75261.7896 -75261.7896 0.0000 -4552.8420 -4574.7582 329585.6008 -4552.8420 -4574.7582 LINE MINIMIZER BRACKET: DX 0.000351369 0.000440162 DU -0.903129 1.42999 DUDX -5267.94 112.564 6857.68 PRESSURE: 1067 -4647.56 -143.365 -115.056 -143.365 -4709.95 18.8115 -115.056 18.8115 -4307.97 GPRESSURE: 1067 -4662.72 -141.687 -111.545 -134.246 -4725.94 30.6703 -113.574 17.8614 -4338.05 ENERGY: 1067 2488.6489 3593.7781 5650.6466 10.8116 -88601.6056 1595.9357 0.0000 0.0000 0.0000 -75261.7847 0.0000 -75261.7847 -75261.7847 0.0000 -4555.1606 -4575.5700 329585.6008 -4555.1606 -4575.5700 LINE MINIMIZER BRACKET: DX 3.51369e-05 0.000440162 DU -0.00486725 1.42999 DUDX -425.622 112.564 6857.68 PRESSURE: 1068 -4645.63 -143.212 -114.902 -143.212 -4708.01 18.3663 -114.902 18.3663 -4306.42 GPRESSURE: 1068 -4662.02 -141.494 -111.319 -134.072 -4725.25 30.3579 -113.333 17.5279 -4337.53 ENERGY: 1068 2488.6182 3593.6676 5650.6218 10.8160 -88601.7341 1596.2262 0.0000 0.0000 0.0000 -75261.7844 0.0000 -75261.7844 -75261.7844 0.0000 -4553.3541 -4574.9337 329585.6008 -4553.3541 -4574.9337 LINE MINIMIZER BRACKET: DX 7.87605e-06 0.000440162 DU -0.00512771 1.42999 DUDX -8.04177 112.564 6857.68 LINE MINIMIZER REDUCING GRADIENT FROM 19625.5 TO 19.6255 PRESSURE: 1069 -4636.97 -148.224 -115.438 -148.224 -4694.52 20.5923 -115.438 20.5923 -4308.46 GPRESSURE: 1069 -4657.77 -147.397 -112.507 -140.792 -4716.53 30.5873 -114.758 17.7902 -4336.17 ENERGY: 1069 2489.1840 3591.8925 5650.3103 10.8833 -88611.0297 1600.8599 0.0000 0.0000 0.0000 -75267.8998 0.0000 -75267.8998 -75267.8998 0.0000 -4546.6510 -4570.1559 329585.6008 -4546.6510 -4570.1559 PRESSURE: 1070 -4629.64 -153.31 -115.971 -153.31 -4682.23 22.761 -115.971 22.761 -4311.8 GPRESSURE: 1070 -4653.57 -153.366 -113.698 -147.587 -4707.76 30.7988 -116.188 18.0182 -4334.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 2491.3042 3590.7031 5650.0304 10.9646 -88620.3039 1605.6550 0.0000 0.0000 0.0000 -75271.6467 0.0000 -75271.6467 -75271.6467 0.0000 -4541.2236 -4565.4124 329585.6008 -4541.2236 -4565.4124 PRESSURE: 1071 -4619.11 -163.152 -117.145 -163.152 -4662.11 26.8512 -117.145 26.8512 -4322.73 GPRESSURE: 1071 -4645.46 -164.937 -116.221 -160.826 -4690.94 31.0823 -119.191 18.2934 -4333.04 ENERGY: 1071 2500.2146 3590.0817 5649.5659 11.1692 -88639.1845 1615.7419 0.0000 0.0000 0.0000 -75272.4112 0.0000 -75272.4112 -75272.4112 0.0000 -4534.6501 -4556.4794 329585.6008 -4534.6501 -4556.4794 PRESSURE: 1072 -4614.6 -182.616 -119.291 -182.616 -4637.95 34.1545 -119.291 34.1545 -4360.56 GPRESSURE: 1072 -4630.46 -187.698 -121.246 -186.994 -4658.43 31.229 -125.201 18.2311 -4330.74 ENERGY: 1072 2536.7913 3595.8714 5649.0218 11.7469 -88677.5599 1637.9991 0.0000 0.0000 0.0000 -75246.1294 0.0000 -75246.1294 -75246.1294 0.0000 -4537.7070 -4539.8733 329585.6008 -4537.7070 -4539.8733 LINE MINIMIZER BRACKET: DX 0.000729982 0.00145996 DU -0.764501 26.2817 DUDX -7156.71 5368.12 30654.2 PRESSURE: 1073 -4622.82 -159.012 -116.639 -159.012 -4669.75 25.2146 -116.639 25.2146 -4317.45 GPRESSURE: 1073 -4648.78 -160.079 -115.145 -155.265 -4697.81 31.0202 -117.911 18.2441 -4333.7 ENERGY: 1073 2495.7285 3590.0566 5649.7447 11.0768 -88631.2053 1611.4401 0.0000 0.0000 0.0000 -75273.1587 0.0000 -75273.1587 -75273.1587 0.0000 -4536.6762 -4560.0981 329585.6008 -4536.6762 -4560.0981 LINE MINIMIZER BRACKET: DX 0.000424574 0.000305408 DU -1.51205 0.747546 DUDX -7156.71 119.726 5368.12 PRESSURE: 1074 -4623.46 -158.445 -116.56 -158.445 -4670.93 24.995 -116.56 24.995 -4316.83 GPRESSURE: 1074 -4649.3 -159.412 -114.989 -154.502 -4698.8 31.0214 -117.726 18.2441 -4333.85 ENERGY: 1074 2495.1912 3590.0855 5649.7713 11.0647 -88630.1352 1610.8514 0.0000 0.0000 0.0000 -75273.1710 0.0000 -75273.1710 -75273.1710 0.0000 -4537.0756 -4560.6495 329585.6008 -4537.0756 -4560.6495 LINE MINIMIZER BRACKET: DX 0.000382117 4.24574e-05 DU -1.52433 0.012287 DUDX -7156.71 -608.967 119.726 PRESSURE: 1075 -4623.24 -158.637 -116.587 -158.637 -4670.53 25.0607 -116.587 25.0607 -4317.03 GPRESSURE: 1075 -4649.12 -159.639 -115.044 -154.76 -4698.47 31.0124 -117.79 18.2346 -4333.79 ENERGY: 1075 2495.3709 3590.0748 5649.7622 11.0688 -88630.4941 1611.0507 0.0000 0.0000 0.0000 -75273.1666 0.0000 -75273.1666 -75273.1666 0.0000 -4536.9338 -4560.4586 329585.6008 -4536.9338 -4560.4586 LINE MINIMIZER BRACKET: DX 0.000382117 1.43902e-05 DU -1.52433 0.00437181 DUDX -7156.71 -608.967 -361.943 PRESSURE: 1076 -4623.46 -158.445 -116.56 -158.445 -4670.93 24.995 -116.56 24.995 -4316.83 GPRESSURE: 1076 -4649.3 -159.412 -114.989 -154.502 -4698.8 31.0214 -117.726 18.2441 -4333.85 ENERGY: 1076 2495.1912 3590.0855 5649.7713 11.0647 -88630.1352 1610.8514 0.0000 0.0000 0.0000 -75273.1710 0.0000 -75273.1710 -75273.1710 0.0000 -4537.0756 -4560.6495 329585.6008 -4537.0756 -4560.6495 LINE MINIMIZER REDUCING GRADIENT FROM 19133.8 TO 19.1338 PRESSURE: 1077 -4629.15 -153.202 -117.508 -153.202 -4680.89 30.5936 -117.508 30.5936 -4328.64 GPRESSURE: 1077 -4634.35 -152.925 -122.42 -149.493 -4682.2 33.3779 -125.049 21.2819 -4313.17 ENERGY: 1077 2503.7801 3587.7995 5649.2702 10.9472 -88654.9787 1620.0329 0.0000 0.0000 0.0000 -75283.1487 0.0000 -75283.1487 -75283.1487 0.0000 -4546.2284 -4543.2377 329585.6008 -4546.2284 -4543.2377 PRESSURE: 1078 -4640.14 -148.011 -118.292 -148.011 -4695.8 35.79 -118.292 35.79 -4345.53 GPRESSURE: 1078 -4619.85 -146.434 -129.741 -144.51 -4665.78 35.5727 -132.259 24.112 -4292.84 ENERGY: 1078 2518.1586 3587.7112 5648.8690 10.9328 -88679.9784 1629.8339 0.0000 0.0000 0.0000 -75284.4729 0.0000 -75284.4729 -75284.4729 0.0000 -4560.4919 -4526.1558 329585.6008 -4560.4919 -4526.1558 PRESSURE: 1079 -4677.54 -137.631 -119.688 -137.631 -4740.87 45.3257 -119.688 45.3257 -4395.23 GPRESSURE: 1079 -4591.71 -133.315 -144.408 -134.481 -4633.95 39.8047 -146.727 29.5222 -4253.83 ENERGY: 1079 2564.4598 3594.1315 5648.3570 11.2088 -88730.6750 1651.3878 0.0000 0.0000 0.0000 -75261.1301 0.0000 -75261.1301 -75261.1301 0.0000 -4604.5490 -4493.1611 329585.6008 -4604.5490 -4493.1611 LINE MINIMIZER BRACKET: DX 0.000740477 0.00148095 DU -1.32419 23.3428 DUDX -7616.34 3979.26 27460.9 PRESSURE: 1080 -4635.81 -149.842 -118.04 -149.842 -4690.08 34.0456 -118.04 34.0456 -4339.11 GPRESSURE: 1080 -4624.86 -148.719 -127.223 -146.271 -4671.4 34.8382 -129.784 23.1605 -4299.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 2512.5419 3587.4934 5648.9963 10.9262 -88671.3414 1626.3815 0.0000 0.0000 0.0000 -75285.0022 0.0000 -75285.0022 -75285.0022 0.0000 -4555.0007 -4532.0153 329585.6008 -4555.0007 -4532.0153 LINE MINIMIZER BRACKET: DX 0.000485035 0.000255442 DU -1.85357 0.529379 DUDX -7616.34 -30.6715 3979.26 PRESSURE: 1081 -4636.21 -149.663 -118.06 -149.663 -4690.66 34.2182 -118.06 34.2182 -4339.74 GPRESSURE: 1081 -4624.34 -148.494 -127.47 -146.099 -4670.88 34.9092 -130.027 23.2526 -4299.11 ENERGY: 1081 2513.0724 3587.5034 5648.9830 10.9263 -88672.2171 1626.7233 0.0000 0.0000 0.0000 -75285.0087 0.0000 -75285.0087 -75285.0087 0.0000 -4555.5375 -4531.4432 329585.6008 -4555.5375 -4531.4432 LINE MINIMIZER BRACKET: DX 2.55442e-05 0.000229898 DU -0.0064907 0.53587 DUDX -30.6715 369.803 3979.26 PRESSURE: 1082 -4636.1 -149.715 -118.061 -149.715 -4690.5 34.1675 -118.061 34.1675 -4339.56 GPRESSURE: 1082 -4624.5 -148.561 -127.404 -146.149 -4671.04 34.8889 -129.961 23.2255 -4299.32 ENERGY: 1082 2512.9145 3587.5001 5648.9869 10.9263 -88671.9651 1626.6219 0.0000 0.0000 0.0000 -75285.0154 0.0000 -75285.0154 -75285.0154 0.0000 -4555.3866 -4531.6219 329585.6008 -4555.3866 -4531.6219 LINE MINIMIZER BRACKET: DX 1.79738e-05 7.57039e-06 DU -0.0131484 0.00665773 DUDX -30.6715 251.068 369.803 PRESSURE: 1083 -4636.06 -149.733 -118.056 -149.733 -4690.45 34.1541 -118.056 34.1541 -4339.5 GPRESSURE: 1083 -4624.55 -148.583 -127.378 -146.166 -4671.09 34.8851 -129.936 23.2191 -4299.37 ENERGY: 1083 2512.8667 3587.4992 5648.9881 10.9263 -88671.8848 1626.5912 0.0000 0.0000 0.0000 -75285.0134 0.0000 -75285.0134 -75285.0134 0.0000 -4555.3364 -4531.6714 329585.6008 -4555.3364 -4531.6714 LINE MINIMIZER BRACKET: DX 2.29628e-06 7.57039e-06 DU -0.00201384 0.00665773 DUDX 215.042 251.068 369.803 PRESSURE: 1084 -4636.1 -149.715 -118.061 -149.715 -4690.5 34.1675 -118.061 34.1675 -4339.56 GPRESSURE: 1084 -4624.5 -148.561 -127.404 -146.149 -4671.04 34.8889 -129.961 23.2255 -4299.32 ENERGY: 1084 2512.9145 3587.5001 5648.9869 10.9263 -88671.9651 1626.6219 0.0000 0.0000 0.0000 -75285.0154 0.0000 -75285.0154 -75285.0154 0.0000 -4555.3866 -4531.6219 329585.6008 -4555.3866 -4531.6219 LINE MINIMIZER REDUCING GRADIENT FROM 17719.3 TO 17.7193 PRESSURE: 1085 -4629.46 -154.39 -114.843 -154.39 -4685.48 30.9499 -114.843 30.9499 -4323.6 GPRESSURE: 1085 -4624.61 -150.187 -122.842 -148.592 -4673.4 32.3526 -123.871 21.7413 -4294.77 ENERGY: 1085 2509.1239 3584.5577 5648.3408 10.7335 -88682.1890 1634.8547 0.0000 0.0000 0.0000 -75294.5784 0.0000 -75294.5784 -75294.5784 0.0000 -4546.1815 -4530.9265 329585.6008 -4546.1815 -4530.9265 PRESSURE: 1086 -4627.66 -159.224 -111.572 -159.224 -4684.99 27.6512 -111.572 27.6512 -4312.16 GPRESSURE: 1086 -4625.02 -151.886 -118.258 -151.11 -4675.79 29.8741 -117.789 20.2834 -4290.35 ENERGY: 1086 2510.0865 3583.3744 5647.7799 10.6455 -88692.4726 1643.6747 0.0000 0.0000 0.0000 -75296.9117 0.0000 -75296.9117 -75296.9117 0.0000 -4541.6051 -4530.3843 329585.6008 -4541.6051 -4530.3843 PRESSURE: 1087 -4639.92 -169.477 -104.995 -169.477 -4698.32 20.6646 -104.995 20.6646 -4303.18 GPRESSURE: 1087 -4628 -155.58 -109.227 -156.464 -4681.41 24.957 -105.807 17.2954 -4282.2 ENERGY: 1087 2526.3362 3586.3210 5646.9085 10.7758 -88713.9543 1663.1574 0.0000 0.0000 0.0000 -75280.4554 0.0000 -75280.4554 -75280.4554 0.0000 -4547.1400 -4530.5410 329585.6008 -4547.1400 -4530.5410 LINE MINIMIZER BRACKET: DX 0.00073927 0.00147854 DU -2.33325 16.4563 DUDX -8161.96 1445.34 20856.7 PRESSURE: 1088 -4627.54 -158.462 -112.098 -158.462 -4684.69 28.1391 -112.098 28.1391 -4313.6 GPRESSURE: 1088 -4624.85 -151.622 -118.987 -150.718 -4675.33 30.2216 -118.755 20.4778 -4290.98 ENERGY: 1088 2509.6202 3583.4434 5647.8624 10.6525 -88690.7905 1642.2498 0.0000 0.0000 0.0000 -75296.9622 0.0000 -75296.9622 -75296.9622 0.0000 -4541.9440 -4530.3858 329585.6008 -4541.9440 -4530.3858 LINE MINIMIZER BRACKET: DX 0.000623167 0.000116103 DU -2.38379 0.050537 DUDX -8161.96 -67.5728 1445.34 PRESSURE: 1089 -4627.54 -158.538 -112.048 -158.538 -4684.71 28.0812 -112.048 28.0812 -4313.45 GPRESSURE: 1089 -4624.86 -151.648 -118.916 -150.757 -4675.37 30.1772 -118.661 20.4498 -4290.91 ENERGY: 1089 2509.6615 3583.4346 5647.8540 10.6517 -88690.9538 1642.3917 0.0000 0.0000 0.0000 -75296.9603 0.0000 -75296.9603 -75296.9603 0.0000 -4541.8991 -4530.3801 329585.6008 -4541.8991 -4530.3801 LINE MINIMIZER BRACKET: DX 0.000623167 1.16103e-05 DU -2.38379 0.00188355 DUDX -8161.96 -67.5728 83.7263 PRESSURE: 1090 -4627.54 -158.473 -112.093 -158.473 -4684.7 28.1285 -112.093 28.1285 -4313.58 GPRESSURE: 1090 -4624.86 -151.625 -118.978 -150.723 -4675.34 30.2129 -118.743 20.4713 -4290.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 2509.6262 3583.4421 5647.8611 10.6524 -88690.8174 1642.2707 0.0000 0.0000 0.0000 -75296.9649 0.0000 -75296.9649 -75296.9649 0.0000 -4541.9407 -4530.3883 329585.6008 -4541.9407 -4530.3883 LINE MINIMIZER BRACKET: DX 1.70698e-06 9.90331e-06 DU -0.00271944 0.00460298 DUDX -67.5728 -45.3184 83.7263 PRESSURE: 1091 -4627.55 -158.48 -112.089 -158.48 -4684.7 28.1244 -112.089 28.1244 -4313.57 GPRESSURE: 1091 -4624.86 -151.629 -118.973 -150.727 -4675.34 30.2101 -118.735 20.4698 -4290.97 ENERGY: 1091 2509.6297 3583.4413 5647.8604 10.6523 -88690.8326 1642.2828 0.0000 0.0000 0.0000 -75296.9661 0.0000 -75296.9661 -75296.9661 0.0000 -4541.9384 -4530.3894 329585.6008 -4541.9384 -4530.3894 LINE MINIMIZER BRACKET: DX 9.90331e-07 8.91298e-06 DU -0.00116289 0.00576588 DUDX -45.3184 -32.4171 83.7263 PRESSURE: 1092 -4627.55 -158.486 -112.084 -158.486 -4684.7 28.1209 -112.084 28.1209 -4313.56 GPRESSURE: 1092 -4624.86 -151.631 -118.967 -150.731 -4675.35 30.2079 -118.728 20.4686 -4290.96 ENERGY: 1092 2509.6328 3583.4407 5647.8598 10.6522 -88690.8460 1642.2937 0.0000 0.0000 0.0000 -75296.9669 0.0000 -75296.9669 -75296.9669 0.0000 -4541.9360 -4530.3899 329585.6008 -4541.9360 -4530.3899 LINE MINIMIZER BRACKET: DX 8.91298e-07 8.02168e-06 DU -0.000801369 0.00656725 DUDX -32.4171 -20.7846 83.7263 PRESSURE: 1093 -4627.55 -158.492 -112.08 -158.492 -4684.7 28.1166 -112.08 28.1166 -4313.55 GPRESSURE: 1093 -4624.86 -151.634 -118.961 -150.734 -4675.35 30.2045 -118.72 20.4663 -4290.96 ENERGY: 1093 2509.6357 3583.4400 5647.8592 10.6522 -88690.8570 1642.3035 0.0000 0.0000 0.0000 -75296.9665 0.0000 -75296.9665 -75296.9665 0.0000 -4541.9325 -4530.3891 329585.6008 -4541.9325 -4530.3891 LINE MINIMIZER BRACKET: DX 8.91298e-07 8.02168e-07 DU -0.000801369 0.000421871 DUDX -32.4171 -20.7846 -10.3378 PRESSURE: 1094 -4627.55 -158.486 -112.084 -158.486 -4684.7 28.1209 -112.084 28.1209 -4313.56 GPRESSURE: 1094 -4624.86 -151.631 -118.967 -150.731 -4675.35 30.2079 -118.728 20.4686 -4290.96 ENERGY: 1094 2509.6328 3583.4407 5647.8598 10.6522 -88690.8460 1642.2937 0.0000 0.0000 0.0000 -75296.9669 0.0000 -75296.9669 -75296.9669 0.0000 -4541.9360 -4530.3899 329585.6008 -4541.9360 -4530.3899 LINE MINIMIZER REDUCING GRADIENT FROM 21181.4 TO 21.1814 PRESSURE: 1095 -4614.33 -148.06 -115.932 -148.06 -4660.71 28.5078 -115.932 28.5078 -4308.28 GPRESSURE: 1095 -4620.57 -141.887 -119.545 -141.429 -4664.86 31.4572 -118.828 24.61 -4303.71 ENERGY: 1095 2502.0780 3582.5293 5647.2214 10.5602 -88700.0557 1651.0829 0.0000 0.0000 0.0000 -75306.5838 0.0000 -75306.5838 -75306.5838 0.0000 -4527.7748 -4529.7125 329585.6008 -4527.7748 -4529.7125 PRESSURE: 1096 -4607.13 -137.697 -119.729 -137.697 -4642.64 28.7744 -119.729 28.7744 -4308.42 GPRESSURE: 1096 -4617.07 -132.121 -120.043 -132.119 -4655.1 32.7578 -118.876 28.7638 -4316.91 ENERGY: 1096 2501.0036 3583.7356 5646.6880 10.5248 -88709.5583 1660.5454 0.0000 0.0000 0.0000 -75307.0610 0.0000 -75307.0610 -75307.0610 0.0000 -4519.3990 -4529.6911 329585.6008 -4519.3990 -4529.6911 PRESSURE: 1097 -4610.28 -117.401 -127.345 -117.401 -4623.75 29.2941 -127.345 29.2941 -4324.55 GPRESSURE: 1097 -4611.86 -112.775 -121 -113.7 -4637.25 35.8427 -118.99 37.4759 -4344.18 ENERGY: 1097 2518.3603 3592.4796 5645.9324 10.6233 -88729.1066 1681.5978 0.0000 0.0000 0.0000 -75280.1132 0.0000 -75280.1132 -75280.1132 0.0000 -4519.5239 -4531.0950 329585.6008 -4519.5239 -4531.0950 LINE MINIMIZER BRACKET: DX 0.000671249 0.0013425 DU -0.477157 26.9478 DUDX -7497.24 6227.25 33883.2 PRESSURE: 1098 -4609.58 -142.311 -118.011 -142.311 -4649.95 28.6864 -118.011 28.6864 -4307.61 GPRESSURE: 1098 -4618.49 -136.477 -119.81 -136.269 -4659.33 32.1907 -118.843 26.9178 -4310.85 ENERGY: 1098 2500.6836 3582.9327 5646.9144 10.5337 -88705.2041 1656.2140 0.0000 0.0000 0.0000 -75307.9256 0.0000 -75307.9256 -75307.9256 0.0000 -4522.3808 -4529.5576 329585.6008 -4522.3808 -4529.5576 LINE MINIMIZER BRACKET: DX 0.000370011 0.000301238 DU -1.34179 0.86463 DUDX -7497.24 61.7142 6227.25 PRESSURE: 1099 -4610 -142.869 -117.793 -142.869 -4650.98 28.6745 -117.793 28.6745 -4307.62 GPRESSURE: 1099 -4618.72 -137.003 -119.775 -136.769 -4659.91 32.1201 -118.834 26.6918 -4310.15 ENERGY: 1099 2500.7344 3582.8635 5646.9437 10.5356 -88704.7079 1655.6916 0.0000 0.0000 0.0000 -75307.9392 0.0000 -75307.9392 -75307.9392 0.0000 -4522.8679 -4529.5912 329585.6008 -4522.8679 -4529.5912 LINE MINIMIZER BRACKET: DX 0.00033301 3.70011e-05 DU -1.35541 0.0136192 DUDX -7497.24 -694.888 61.7142 PRESSURE: 1100 -4609.87 -142.684 -117.877 -142.684 -4650.63 28.6799 -117.877 28.6799 -4307.62 GPRESSURE: 1100 -4618.66 -136.828 -119.799 -136.605 -4659.71 32.1445 -118.849 26.7671 -4310.38 TIMING: 1100 CPU: 458.923, 0.397863/step Wall: 458.923, 0.397863/step, 0.320501 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100 2500.7156 3582.8854 5646.9341 10.5349 -88704.8713 1655.8621 0.0000 0.0000 0.0000 -75307.9391 0.0000 -75307.9391 -75307.9391 0.0000 -4522.7083 -4529.5813 329585.6008 -4522.7083 -4529.5813 LINE MINIMIZER BRACKET: DX 0.00033301 1.20943e-05 DU -1.35541 8.49054e-05 DUDX -7497.24 -694.888 -447.56 PRESSURE: 1101 -4610 -142.869 -117.793 -142.869 -4650.98 28.6745 -117.793 28.6745 -4307.62 GPRESSURE: 1101 -4618.72 -137.003 -119.775 -136.769 -4659.91 32.1201 -118.834 26.6918 -4310.15 ENERGY: 1101 2500.7344 3582.8635 5646.9437 10.5356 -88704.7079 1655.6916 0.0000 0.0000 0.0000 -75307.9392 0.0000 -75307.9392 -75307.9392 0.0000 -4522.8679 -4529.5912 329585.6008 -4522.8679 -4529.5912 LINE MINIMIZER REDUCING GRADIENT FROM 21969.3 TO 21.9693 PRESSURE: 1102 -4636.1 -147.379 -116.955 -147.379 -4676.78 30.7764 -116.955 30.7764 -4309.24 GPRESSURE: 1102 -4626 -142.966 -117.591 -142.107 -4671.06 34.8677 -117.119 32.2994 -4305.23 ENERGY: 1102 2500.5080 3587.0578 5646.3483 10.5463 -88727.6823 1665.6252 0.0000 0.0000 0.0000 -75317.5967 0.0000 -75317.5967 -75317.5967 0.0000 -4540.7098 -4534.0993 329585.6008 -4540.7098 -4534.0993 PRESSURE: 1103 -4668.11 -152 -116.108 -152 -4708.2 32.8099 -116.108 32.8099 -4316.6 GPRESSURE: 1103 -4633.87 -148.952 -115.402 -147.481 -4682.59 37.7318 -115.385 37.9505 -4300.76 ENERGY: 1103 2507.3881 3593.5405 5645.8778 10.6471 -88750.7316 1676.2268 0.0000 0.0000 0.0000 -75317.0512 0.0000 -75317.0512 -75317.0512 0.0000 -4564.3043 -4539.0707 329585.6008 -4564.3043 -4539.0707 LINE MINIMIZER BRACKET: DX 0.000663208 0.000663208 DU -9.65745 0.545439 DUDX -21969.3 -6851.99 8323.08 PRESSURE: 1104 -4649.57 -149.407 -116.63 -149.407 -4690.21 31.7112 -116.63 31.7112 -4311.76 GPRESSURE: 1104 -4629.35 -145.613 -116.67 -144.478 -4676.26 36.155 -116.396 34.8311 -4303.12 ENERGY: 1104 2502.7003 3589.6692 5646.1229 10.5802 -88737.9470 1670.2738 0.0000 0.0000 0.0000 -75318.6006 0.0000 -75318.6006 -75318.6006 0.0000 -4550.5153 -4536.2433 329585.6008 -4550.5153 -4536.2433 LINE MINIMIZER BRACKET: DX 0.000296068 0.00036714 DU -1.00393 1.54937 DUDX -6851.99 -85.8058 8323.08 PRESSURE: 1105 -4651.33 -149.677 -116.569 -149.677 -4691.92 31.8334 -116.569 31.8334 -4312.16 GPRESSURE: 1105 -4629.77 -145.958 -116.535 -144.789 -4676.87 36.3232 -116.288 35.1532 -4302.88 ENERGY: 1105 2503.0709 3590.0248 5646.0966 10.5856 -88739.2137 1670.8597 0.0000 0.0000 0.0000 -75318.5760 0.0000 -75318.5760 -75318.5760 0.0000 -4551.8024 -4536.5070 329585.6008 -4551.8024 -4536.5070 LINE MINIMIZER BRACKET: DX 0.000296068 3.6714e-05 DU -1.00393 0.0246084 DUDX -6851.99 -85.8058 754.177 PRESSURE: 1106 -4649.75 -149.432 -116.622 -149.432 -4690.37 31.7278 -116.622 31.7278 -4311.81 GPRESSURE: 1106 -4629.4 -145.646 -116.654 -144.507 -4676.31 36.1767 -116.383 34.8674 -4303.1 ENERGY: 1106 2502.7364 3589.7045 5646.1202 10.5807 -88738.0742 1670.3323 0.0000 0.0000 0.0000 -75318.6000 0.0000 -75318.6000 -75318.6000 0.0000 -4550.6437 -4536.2701 329585.6008 -4550.6437 -4536.2701 LINE MINIMIZER BRACKET: DX 0.000296068 3.6714e-06 DU -1.00393 0.000567761 DUDX -6851.99 -85.8058 -1.75398 PRESSURE: 1107 -4649.57 -149.407 -116.63 -149.407 -4690.21 31.7112 -116.63 31.7112 -4311.76 GPRESSURE: 1107 -4629.35 -145.613 -116.67 -144.478 -4676.26 36.155 -116.396 34.8311 -4303.12 ENERGY: 1107 2502.7003 3589.6692 5646.1229 10.5802 -88737.9470 1670.2738 0.0000 0.0000 0.0000 -75318.6006 0.0000 -75318.6006 -75318.6006 0.0000 -4550.5153 -4536.2433 329585.6008 -4550.5153 -4536.2433 LINE MINIMIZER REDUCING GRADIENT FROM 17237.3 TO 17.2373 PRESSURE: 1108 -4658.5 -150.57 -117.425 -150.57 -4700.19 30.843 -117.425 30.843 -4323.89 GPRESSURE: 1108 -4626.06 -146.251 -116.705 -143.693 -4674.93 35.0626 -116.73 33.8736 -4307.09 ENERGY: 1108 2504.5917 3592.3336 5645.7485 10.6344 -88751.5195 1674.2010 0.0000 0.0000 0.0000 -75324.0104 0.0000 -75324.0104 -75324.0104 0.0000 -4560.8604 -4536.0273 329585.6008 -4560.8604 -4536.0273 PRESSURE: 1109 -4668.65 -151.674 -118.285 -151.674 -4711.38 30.05 -118.285 30.05 -4337.06 GPRESSURE: 1109 -4622.94 -146.817 -116.815 -142.841 -4673.74 34.0825 -117.119 33.0201 -4311.07 ENERGY: 1109 2507.5273 3595.4660 5645.4080 10.7254 -88765.1376 1678.2495 0.0000 0.0000 0.0000 -75327.7613 0.0000 -75327.7613 -75327.7613 0.0000 -4572.3654 -4535.9132 329585.6008 -4572.3654 -4535.9132 PRESSURE: 1110 -4692.38 -153.892 -120.207 -153.892 -4737.47 28.1736 -120.207 28.1736 -4366.72 GPRESSURE: 1110 -4616.95 -147.91 -117.226 -141.13 -4671.78 31.8995 -118.094 31.0886 -4319.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 2516.5326 3603.1334 5644.8295 11.0189 -88792.5198 1686.7201 0.0000 0.0000 0.0000 -75330.2853 0.0000 -75330.2853 -75330.2853 0.0000 -4598.8587 -4536.0060 329585.6008 -4598.8587 -4536.0060 PRESSURE: 1111 -4753.7 -158.486 -124.007 -158.486 -4804.32 24.4216 -124.007 24.4216 -4439.18 GPRESSURE: 1111 -4606.12 -150.069 -118.088 -137.711 -4669.48 27.8994 -119.996 27.5521 -4336.58 ENERGY: 1111 2547.1260 3624.0690 5644.0883 12.0547 -88847.8876 1705.2328 0.0000 0.0000 0.0000 -75315.3168 0.0000 -75315.3168 -75315.3168 0.0000 -4665.7336 -4537.3966 329585.6008 -4665.7336 -4537.3966 LINE MINIMIZER BRACKET: DX 0.000726533 0.00145307 DU -2.52398 14.9685 DUDX -8120.26 1030.23 19501.8 PRESSURE: 1112 -4689.39 -153.636 -119.953 -153.636 -4734.26 28.3998 -119.953 28.3998 -4363.06 GPRESSURE: 1112 -4617.56 -147.786 -117.144 -141.324 -4672 32.1548 -117.946 31.315 -4318.29 ENERGY: 1112 2515.2909 3602.1619 5644.8887 10.9778 -88789.3573 1685.7257 0.0000 0.0000 0.0000 -75330.3123 0.0000 -75330.3123 -75330.3123 0.0000 -4595.5693 -4535.9492 329585.6008 -4595.5693 -4535.9492 LINE MINIMIZER BRACKET: DX 0.000643445 8.3088e-05 DU -2.55099 0.0270137 DUDX -8120.26 -18.2271 1030.23 PRESSURE: 1113 -4689.68 -153.657 -119.984 -153.657 -4734.58 28.3728 -119.984 28.3728 -4363.4 GPRESSURE: 1113 -4617.5 -147.792 -117.158 -141.3 -4671.98 32.1256 -117.967 31.2882 -4318.37 ENERGY: 1113 2515.4126 3602.2580 5644.8827 10.9818 -88789.6674 1685.8248 0.0000 0.0000 0.0000 -75330.3075 0.0000 -75330.3075 -75330.3075 0.0000 -4595.8885 -4535.9480 329585.6008 -4595.8885 -4535.9480 LINE MINIMIZER BRACKET: DX 0.000643445 8.3088e-06 DU -2.55099 0.00480379 DUDX -8120.26 -18.2271 86.6142 PRESSURE: 1114 -4689.41 -153.638 -119.953 -153.638 -4734.3 28.3983 -119.953 28.3983 -4363.1 GPRESSURE: 1114 -4617.55 -147.787 -117.142 -141.323 -4672 32.1532 -117.945 31.3134 -4318.3 ENERGY: 1114 2515.3031 3602.1715 5644.8881 10.9782 -88789.3907 1685.7356 0.0000 0.0000 0.0000 -75330.3143 0.0000 -75330.3143 -75330.3143 0.0000 -4595.6041 -4535.9521 329585.6008 -4595.6041 -4535.9521 LINE MINIMIZER BRACKET: DX 8.3088e-07 7.47792e-06 DU -0.00198176 0.00678555 DUDX -18.2271 -7.77727 86.6142 LINE MINIMIZER REDUCING GRADIENT FROM 17209.1 TO 17.2091 PRESSURE: 1115 -4669.96 -151.316 -112.276 -151.316 -4710.2 24.0449 -112.276 24.0449 -4330.4 GPRESSURE: 1115 -4622.21 -148.219 -110.84 -139.659 -4672.3 27.9637 -111.021 27.5021 -4304.88 ENERGY: 1115 2508.7099 3605.0826 5644.2618 11.1183 -88800.8797 1692.7551 0.0000 0.0000 0.0000 -75338.9520 0.0000 -75338.9520 -75338.9520 0.0000 -4570.1862 -4533.1292 329585.6008 -4570.1862 -4533.1292 PRESSURE: 1116 -4655 -148.826 -104.611 -148.826 -4690.71 19.8049 -104.611 19.8049 -4302.21 GPRESSURE: 1116 -4627.25 -148.517 -104.6 -137.853 -4673.04 23.9891 -104.168 23.9158 -4291.88 ENERGY: 1116 2507.0158 3609.7829 5643.7181 11.3254 -88812.4842 1700.2792 0.0000 0.0000 0.0000 -75340.3627 0.0000 -75340.3627 -75340.3627 0.0000 -4549.3088 -4530.7250 329585.6008 -4549.3088 -4530.7250 PRESSURE: 1117 -4639.18 -143.322 -88.8888 -143.322 -4665.21 10.6679 -88.8888 10.6679 -4260.42 GPRESSURE: 1117 -4639.01 -148.653 -91.8953 -133.802 -4675.6 15.6668 -90.2686 16.3889 -4268.15 ENERGY: 1117 2518.3376 3624.5626 5642.8798 11.9424 -88836.4805 1716.9378 0.0000 0.0000 0.0000 -75321.8203 0.0000 -75321.8203 -75321.8203 0.0000 -4521.6010 -4527.5884 329585.6008 -4521.6010 -4527.5884 LINE MINIMIZER BRACKET: DX 0.000710502 0.001421 DU -1.4107 18.5424 DUDX -7161.81 2915.38 23224.6 PRESSURE: 1118 -4658.97 -149.56 -106.857 -149.56 -4696.04 21.0581 -106.857 21.0581 -4310.04 GPRESSURE: 1118 -4625.71 -148.421 -106.417 -138.38 -4672.79 25.1551 -106.166 24.9624 -4295.61 ENERGY: 1118 2507.0080 3608.1977 5643.8712 11.2568 -88808.9982 1697.9873 0.0000 0.0000 0.0000 -75340.6774 0.0000 -75340.6774 -75340.6774 0.0000 -4555.0192 -4531.3717 329585.6008 -4555.0192 -4531.3717 LINE MINIMIZER BRACKET: DX 0.000499174 0.000211328 DU -1.72531 0.314613 DUDX -7161.81 -86.105 2915.38 PRESSURE: 1119 -4658.55 -149.495 -106.639 -149.495 -4695.47 20.9421 -106.639 20.9421 -4309.26 GPRESSURE: 1119 -4625.85 -148.44 -106.242 -138.336 -4672.8 25.0483 -105.973 24.8674 -4295.26 ENERGY: 1119 2506.9893 3608.3491 5643.8555 11.2634 -88809.3449 1698.2144 0.0000 0.0000 0.0000 -75340.6733 0.0000 -75340.6733 -75340.6733 0.0000 -4554.4285 -4531.3034 329585.6008 -4554.4285 -4531.3034 LINE MINIMIZER BRACKET: DX 0.000499174 2.11328e-05 DU -1.72531 0.00407232 DUDX -7161.81 -86.105 213.799 PRESSURE: 1120 -4658.91 -149.555 -106.831 -149.555 -4695.97 21.0347 -106.831 21.0347 -4309.93 GPRESSURE: 1120 -4625.74 -148.429 -106.397 -138.377 -4672.81 25.1327 -106.144 24.9422 -4295.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 2507.0048 3608.2210 5643.8687 11.2578 -88809.0627 1698.0223 0.0000 0.0000 0.0000 -75340.6881 0.0000 -75340.6881 -75340.6881 0.0000 -4554.9406 -4531.3739 329585.6008 -4554.9406 -4531.3739 LINE MINIMIZER BRACKET: DX 3.26326e-06 1.78695e-05 DU -0.0107383 0.0148107 DUDX -86.105 -39.8102 213.799 PRESSURE: 1121 -4658.88 -149.551 -106.812 -149.551 -4695.93 21.0225 -106.812 21.0225 -4309.86 GPRESSURE: 1121 -4625.75 -148.432 -106.382 -138.375 -4672.82 25.1211 -106.127 24.9313 -4295.54 ENERGY: 1121 2507.0031 3608.2338 5643.8674 11.2583 -88809.0917 1698.0415 0.0000 0.0000 0.0000 -75340.6876 0.0000 -75340.6876 -75340.6876 0.0000 -4554.8902 -4531.3679 329585.6008 -4554.8902 -4531.3679 LINE MINIMIZER BRACKET: DX 3.26326e-06 1.78695e-06 DU -0.0107383 0.000482528 DUDX -86.105 -39.8102 -14.4505 PRESSURE: 1122 -4658.91 -149.555 -106.831 -149.555 -4695.97 21.0347 -106.831 21.0347 -4309.93 GPRESSURE: 1122 -4625.74 -148.429 -106.397 -138.377 -4672.81 25.1327 -106.144 24.9422 -4295.57 ENERGY: 1122 2507.0048 3608.2210 5643.8687 11.2578 -88809.0627 1698.0223 0.0000 0.0000 0.0000 -75340.6881 0.0000 -75340.6881 -75340.6881 0.0000 -4554.9406 -4531.3739 329585.6008 -4554.9406 -4531.3739 LINE MINIMIZER REDUCING GRADIENT FROM 20681.7 TO 20.6817 PRESSURE: 1123 -4618.49 -144.895 -109.164 -144.895 -4643.32 24.2906 -109.164 24.2906 -4275.79 GPRESSURE: 1123 -4622.04 -148.904 -110.107 -139.301 -4655.85 28.3859 -110.397 27.7915 -4287.99 ENERGY: 1123 2497.7844 3608.4248 5643.3439 11.1427 -88816.5076 1705.9236 0.0000 0.0000 0.0000 -75349.8883 0.0000 -75349.8883 -75349.8883 0.0000 -4512.5320 -4521.9586 329585.6008 -4512.5320 -4521.9586 PRESSURE: 1124 -4583.71 -139.878 -111.137 -139.878 -4596.06 27.2322 -111.137 27.2322 -4247.33 GPRESSURE: 1124 -4619.09 -149.048 -113.448 -139.901 -4639.33 31.479 -114.29 30.4512 -4281.2 ENERGY: 1124 2494.0341 3610.7243 5642.9070 11.0790 -88824.2930 1714.4329 0.0000 0.0000 0.0000 -75351.1157 0.0000 -75351.1157 -75351.1157 0.0000 -4475.7009 -4513.2097 329585.6008 -4475.7009 -4513.2097 PRESSURE: 1125 -4530.39 -129.473 -114.792 -129.473 -4517.13 32.6568 -114.792 32.6568 -4206.76 GPRESSURE: 1125 -4614.72 -149.053 -119.838 -140.807 -4607.08 37.686 -121.862 35.723 -4269.21 ENERGY: 1125 2503.0411 3621.6420 5642.2966 11.1051 -88840.4238 1733.4243 0.0000 0.0000 0.0000 -75328.9149 0.0000 -75328.9149 -75328.9149 0.0000 -4418.0932 -4497.0065 329585.6008 -4418.0932 -4497.0065 LINE MINIMIZER BRACKET: DX 0.000640723 0.00128145 DU -1.22743 22.2009 DUDX -8141.02 4482.59 30095.5 PRESSURE: 1126 -4595.29 -141.62 -110.504 -141.62 -4612.05 26.2344 -110.504 26.2344 -4256.77 GPRESSURE: 1126 -4620.08 -148.982 -112.335 -139.672 -4645.11 30.4116 -112.983 29.5382 -4283.61 ENERGY: 1126 2494.7243 3609.6798 5643.0500 11.0955 -88821.5828 1711.3808 0.0000 0.0000 0.0000 -75351.6524 0.0000 -75351.6524 -75351.6524 0.0000 -4488.0355 -4516.2679 329585.6008 -4488.0355 -4516.2679 LINE MINIMIZER BRACKET: DX 0.00041628 0.000224443 DU -1.76414 0.536705 DUDX -8141.02 49.5455 4482.59 PRESSURE: 1127 -4597.5 -141.967 -110.414 -141.967 -4615.07 26.0595 -110.414 26.0595 -4258.6 GPRESSURE: 1127 -4620.27 -148.992 -112.157 -139.655 -4646.17 30.2239 -112.769 29.3801 -4284.07 ENERGY: 1127 2494.9262 3609.5145 5643.0777 11.0992 -88821.0776 1710.8233 0.0000 0.0000 0.0000 -75351.6367 0.0000 -75351.6367 -75351.6367 0.0000 -4490.3897 -4516.8357 329585.6008 -4490.3897 -4516.8357 LINE MINIMIZER BRACKET: DX 4.1628e-05 0.000224443 DU -0.0157664 0.536705 DUDX -771.594 49.5455 4482.59 PRESSURE: 1128 -4595.51 -141.657 -110.496 -141.657 -4612.35 26.2166 -110.496 26.2166 -4256.96 GPRESSURE: 1128 -4620.1 -148.984 -112.318 -139.672 -4645.22 30.3926 -112.963 29.5224 -4283.66 ENERGY: 1128 2494.7434 3609.6629 5643.0527 11.0958 -88821.5344 1711.3249 0.0000 0.0000 0.0000 -75351.6545 0.0000 -75351.6545 -75351.6545 0.0000 -4488.2724 -4516.3271 329585.6008 -4488.2724 -4516.3271 LINE MINIMIZER BRACKET: DX 3.74652e-05 4.1628e-06 DU -0.0178741 0.00210763 DUDX -771.594 -32.6991 49.5455 PRESSURE: 1129 -4595.48 -141.65 -110.497 -141.65 -4612.32 26.2195 -110.497 26.2195 -4256.94 GPRESSURE: 1129 -4620.09 -148.982 -112.32 -139.67 -4645.21 30.3955 -112.965 29.5252 -4283.66 ENERGY: 1129 2494.7415 3609.6646 5643.0525 11.0958 -88821.5365 1711.3305 0.0000 0.0000 0.0000 -75351.6516 0.0000 -75351.6516 -75351.6516 0.0000 -4488.2455 -4516.3180 329585.6008 -4488.2455 -4516.3180 LINE MINIMIZER BRACKET: DX 3.74652e-05 4.1628e-07 DU -0.0178741 0.00291748 DUDX -771.594 -32.6991 -24.4527 PRESSURE: 1130 -4595.51 -141.657 -110.496 -141.657 -4612.35 26.2166 -110.496 26.2166 -4256.96 GPRESSURE: 1130 -4620.1 -148.984 -112.318 -139.672 -4645.22 30.3926 -112.963 29.5224 -4283.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 2494.7434 3609.6629 5643.0527 11.0958 -88821.5344 1711.3249 0.0000 0.0000 0.0000 -75351.6545 0.0000 -75351.6545 -75351.6545 0.0000 -4488.2724 -4516.3271 329585.6008 -4488.2724 -4516.3271 LINE MINIMIZER REDUCING GRADIENT FROM 20354.7 TO 20.3547 PRESSURE: 1131 -4572.15 -136.025 -108.471 -136.025 -4600.65 21.219 -108.471 21.219 -4261.99 GPRESSURE: 1131 -4598.65 -143.47 -110.153 -137.425 -4631.01 25.3365 -110.724 22.2992 -4281.84 ENERGY: 1131 2496.7949 3608.9462 5642.5007 10.8698 -88840.0691 1719.9947 0.0000 0.0000 0.0000 -75360.9629 0.0000 -75360.9629 -75360.9629 0.0000 -4478.2623 -4503.8352 329585.6008 -4478.2623 -4503.8352 PRESSURE: 1132 -4554.13 -130.358 -106.485 -130.358 -4594.4 16.1931 -106.485 16.1931 -4272.38 GPRESSURE: 1132 -4577.55 -137.969 -108.039 -135.181 -4617.23 20.3992 -108.537 15.193 -4280.45 ENERGY: 1132 2503.8515 3610.0384 5642.0480 10.7307 -88858.8978 1729.3083 0.0000 0.0000 0.0000 -75362.9210 0.0000 -75362.9210 -75362.9210 0.0000 -4473.6351 -4491.7420 329585.6008 -4473.6351 -4491.7420 PRESSURE: 1133 -4534.2 -118.715 -102.601 -118.715 -4597.87 5.46038 -102.601 5.46038 -4309.51 GPRESSURE: 1133 -4536.45 -126.76 -103.989 -130.481 -4590.54 10.3184 -104.361 0.694766 -4279.09 ENERGY: 1133 2533.0967 3617.6837 5641.4403 10.7068 -88897.5566 1750.0290 0.0000 0.0000 0.0000 -75344.6002 0.0000 -75344.6002 -75344.6002 0.0000 -4480.5258 -4468.6956 329585.6008 -4480.5258 -4468.6956 LINE MINIMIZER BRACKET: DX 0.000640784 0.00128157 DU -1.95806 18.3208 DUDX -8890.87 2667.72 26187.8 PRESSURE: 1134 -4557.85 -131.663 -106.93 -131.663 -4595.34 17.3801 -106.93 17.3801 -4269.49 GPRESSURE: 1134 -4582.43 -139.231 -108.51 -135.681 -4620.38 21.5512 -109.026 16.8523 -4280.75 ENERGY: 1134 2501.7585 3609.6218 5642.1446 10.7554 -88854.4788 1727.0782 0.0000 0.0000 0.0000 -75363.1203 0.0000 -75363.1203 -75363.1203 0.0000 -4474.2288 -4494.5201 329585.6008 -4474.2288 -4494.5201 LINE MINIMIZER BRACKET: DX 0.000491448 0.000149336 DU -2.15743 0.199377 DUDX -8890.87 -36.2724 2667.72 PRESSURE: 1135 -4557.46 -131.532 -106.877 -131.532 -4595.24 17.2565 -106.877 17.2565 -4269.76 GPRESSURE: 1135 -4581.94 -139.103 -108.455 -135.631 -4620.07 21.4304 -108.969 16.6801 -4280.71 ENERGY: 1135 2501.9555 3609.6590 5642.1347 10.7527 -88854.9169 1727.2995 0.0000 0.0000 0.0000 -75363.1154 0.0000 -75363.1154 -75363.1154 0.0000 -4474.1527 -4494.2372 329585.6008 -4474.1527 -4494.2372 LINE MINIMIZER BRACKET: DX 0.000491448 1.49336e-05 DU -2.15743 0.00489084 DUDX -8890.87 -36.2724 233.858 PRESSURE: 1136 -4557.81 -131.648 -106.925 -131.648 -4595.33 17.3682 -106.925 17.3682 -4269.52 GPRESSURE: 1136 -4582.38 -139.217 -108.505 -135.674 -4620.34 21.5395 -109.021 16.8357 -4280.75 ENERGY: 1136 2501.7781 3609.6254 5642.1436 10.7552 -88854.5206 1727.1003 0.0000 0.0000 0.0000 -75363.1180 0.0000 -75363.1180 -75363.1180 0.0000 -4474.2188 -4494.4895 329585.6008 -4474.2188 -4494.4895 LINE MINIMIZER BRACKET: DX 0.000491448 1.49336e-06 DU -2.15743 0.00228753 DUDX -8890.87 -36.2724 -9.27034 PRESSURE: 1137 -4557.85 -131.663 -106.93 -131.663 -4595.34 17.3801 -106.93 17.3801 -4269.49 GPRESSURE: 1137 -4582.43 -139.231 -108.51 -135.681 -4620.38 21.5512 -109.026 16.8523 -4280.75 ENERGY: 1137 2501.7585 3609.6218 5642.1446 10.7554 -88854.4788 1727.0782 0.0000 0.0000 0.0000 -75363.1203 0.0000 -75363.1203 -75363.1203 0.0000 -4474.2288 -4494.5201 329585.6008 -4474.2288 -4494.5201 LINE MINIMIZER REDUCING GRADIENT FROM 17383.2 TO 17.3832 PRESSURE: 1138 -4568.51 -136.408 -103.061 -136.408 -4599.5 19.9161 -103.061 19.9161 -4282.45 GPRESSURE: 1138 -4575.43 -139.296 -106.362 -138.84 -4608.23 25.6158 -104.669 20.4387 -4273.49 ENERGY: 1138 2508.1448 3607.5455 5641.6032 10.5852 -88874.6495 1734.7778 0.0000 0.0000 0.0000 -75371.9930 0.0000 -75371.9930 -75371.9930 0.0000 -4483.4869 -4485.7168 329585.6008 -4483.4869 -4485.7168 PRESSURE: 1139 -4583.88 -141 -99.3887 -141 -4608.16 22.4461 -99.3887 22.4461 -4300.08 GPRESSURE: 1139 -4568.86 -139.27 -104.346 -141.902 -4596.38 29.7575 -100.48 24.0814 -4266.57 ENERGY: 1139 2518.5753 3606.9927 5641.1533 10.5167 -88895.1476 1743.0208 0.0000 0.0000 0.0000 -75374.8887 0.0000 -75374.8887 -75374.8887 0.0000 -4497.3708 -4477.2696 329585.6008 -4497.3708 -4477.2696 PRESSURE: 1140 -4627.68 -149.705 -92.4863 -149.705 -4638.58 27.5147 -92.4863 27.5147 -4349.37 GPRESSURE: 1140 -4556.04 -138.897 -100.643 -147.729 -4573.17 38.2908 -92.4527 31.5551 -4253.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 2551.6116 3610.4613 5640.5309 10.6996 -88936.8287 1761.2668 0.0000 0.0000 0.0000 -75362.2585 0.0000 -75362.2585 -75362.2585 0.0000 -4538.5464 -4460.9664 329585.6008 -4538.5464 -4460.9664 LINE MINIMIZER BRACKET: DX 0.000683457 0.00136691 DU -2.89573 12.6302 DUDX -8541.52 354.388 18385.7 PRESSURE: 1141 -4582.2 -140.527 -99.7673 -140.527 -4607.11 22.1935 -99.7673 22.1935 -4298.15 GPRESSURE: 1141 -4569.57 -139.256 -104.562 -141.579 -4597.57 29.3399 -100.911 23.7139 -4267.29 ENERGY: 1141 2517.3501 3606.9794 5641.1942 10.5189 -88893.1198 1742.1712 0.0000 0.0000 0.0000 -75374.9060 0.0000 -75374.9060 -75374.9060 0.0000 -4495.8182 -4478.1412 329585.6008 -4495.8182 -4478.1412 LINE MINIMIZER BRACKET: DX 0.000615112 6.83457e-05 DU -2.91301 0.0172766 DUDX -8541.52 -538.423 354.388 PRESSURE: 1142 -4582.75 -140.687 -99.6374 -140.687 -4607.46 22.3009 -99.6374 22.3009 -4298.78 GPRESSURE: 1142 -4569.31 -139.259 -104.488 -141.688 -4597.16 29.5042 -100.763 23.8603 -4267.03 ENERGY: 1142 2517.7625 3606.9822 5641.1802 10.5180 -88893.8003 1742.4596 0.0000 0.0000 0.0000 -75374.8978 0.0000 -75374.8978 -75374.8978 0.0000 -4496.3306 -4477.8329 329585.6008 -4496.3306 -4477.8329 LINE MINIMIZER BRACKET: DX 0.000615112 2.3255e-05 DU -2.91301 0.00819743 DUDX -8541.52 -538.423 -234.754 PRESSURE: 1143 -4582.2 -140.527 -99.7673 -140.527 -4607.11 22.1935 -99.7673 22.1935 -4298.15 GPRESSURE: 1143 -4569.57 -139.256 -104.562 -141.579 -4597.57 29.3399 -100.911 23.7139 -4267.29 ENERGY: 1143 2517.3501 3606.9794 5641.1942 10.5189 -88893.1198 1742.1712 0.0000 0.0000 0.0000 -75374.9060 0.0000 -75374.9060 -75374.9060 0.0000 -4495.8182 -4478.1412 329585.6008 -4495.8182 -4478.1412 LINE MINIMIZER REDUCING GRADIENT FROM 17398.7 TO 17.3987 PRESSURE: 1144 -4557.46 -141.661 -99.3095 -141.661 -4590.44 20.5329 -99.3095 20.5329 -4280.25 GPRESSURE: 1144 -4555.49 -140.147 -105.643 -143.011 -4596.11 27.6432 -101.168 23.1504 -4259.34 ENERGY: 1144 2513.3358 3601.1688 5640.6548 10.4630 -88898.3872 1749.2867 0.0000 0.0000 0.0000 -75383.4782 0.0000 -75383.4782 -75383.4782 0.0000 -4476.0518 -4470.3146 329585.6008 -4476.0518 -4470.3146 PRESSURE: 1145 -4537.38 -142.668 -98.9512 -142.668 -4578.24 18.9013 -98.9512 18.9013 -4266.76 GPRESSURE: 1145 -4542.01 -140.939 -106.804 -144.333 -4595.12 26.0402 -101.509 22.6963 -4251.91 ENERGY: 1145 2513.9248 3596.8335 5640.1879 10.4812 -88904.0075 1756.9221 0.0000 0.0000 0.0000 -75385.6581 0.0000 -75385.6581 -75385.6581 0.0000 -4460.7956 -4463.0123 329585.6008 -4460.7956 -4463.0123 PRESSURE: 1146 -4510.23 -144.317 -97.947 -144.317 -4566.43 15.2393 -97.947 15.2393 -4252.61 GPRESSURE: 1146 -4515.85 -142.25 -108.84 -146.666 -4593.76 22.6245 -101.913 21.6698 -4238.12 ENERGY: 1146 2528.9481 3592.5887 5639.4720 10.7396 -88915.7780 1773.8681 0.0000 0.0000 0.0000 -75370.1614 0.0000 -75370.1614 -75370.1614 0.0000 -4443.0917 -4449.2428 329585.6008 -4443.0917 -4449.2428 LINE MINIMIZER BRACKET: DX 0.000680082 0.00136016 DU -2.17991 15.4967 DUDX -7825.48 1791.4 21214.4 PRESSURE: 1147 -4540.68 -142.495 -99.0462 -142.495 -4580.12 19.2055 -99.0462 19.2055 -4268.85 GPRESSURE: 1147 -4544.42 -140.801 -106.626 -144.102 -4595.28 26.3339 -101.477 22.7838 -4253.2 ENERGY: 1147 2513.4804 3597.5021 5640.2662 10.4724 -88902.9907 1755.5139 0.0000 0.0000 0.0000 -75385.7555 0.0000 -75385.7555 -75385.7555 0.0000 -4463.2191 -4464.3023 329585.6008 -4463.2191 -4464.3023 LINE MINIMIZER BRACKET: DX 0.000558173 0.000121909 DU -2.27736 0.0974499 DUDX -7825.48 63.7574 1791.4 PRESSURE: 1148 -4542.19 -142.433 -99.0606 -142.433 -4581.01 19.3521 -99.0606 19.3521 -4269.86 GPRESSURE: 1148 -4545.48 -140.757 -106.517 -144.014 -4595.34 26.4771 -101.434 22.8298 -4253.8 ENERGY: 1148 2513.3264 3597.8240 5640.3029 10.4693 -88902.5066 1754.8750 0.0000 0.0000 0.0000 -75385.7090 0.0000 -75385.7090 -75385.7090 0.0000 -4464.3508 -4464.8734 329585.6008 -4464.3508 -4464.8734 LINE MINIMIZER BRACKET: DX 5.58173e-05 0.000121909 DU -0.0464865 0.0974499 DUDX -726.532 63.7574 1791.4 PRESSURE: 1149 -4540.84 -142.49 -99.0453 -142.49 -4580.22 19.2181 -99.0453 19.2181 -4268.97 GPRESSURE: 1149 -4544.54 -140.798 -106.612 -144.096 -4595.29 26.3459 -101.471 22.7867 -4253.28 ENERGY: 1149 2513.4636 3597.5338 5640.2699 10.4721 -88902.9510 1755.4499 0.0000 0.0000 0.0000 -75385.7617 0.0000 -75385.7617 -75385.7617 0.0000 -4463.3413 -4464.3696 329585.6008 -4463.3413 -4464.3696 LINE MINIMIZER BRACKET: DX 5.02356e-05 5.58173e-06 DU -0.0526316 0.00614509 DUDX -726.532 -15.1974 63.7574 LINE MINIMIZER REDUCING GRADIENT FROM 21655.1 TO 21.6551 PRESSURE: 1150 -4542.75 -141.022 -100.149 -141.022 -4563.67 19.4548 -100.149 19.4548 -4259.08 GPRESSURE: 1150 -4555.61 -141.27 -105.724 -143.033 -4587.35 24.5591 -100.837 21.5273 -4254.59 TIMING: 1150 CPU: 478.071, 0.382965/step Wall: 478.071, 0.382965/step, 0.303181 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150 2508.8731 3591.5103 5639.4943 10.4301 -88909.0073 1764.1992 0.0000 0.0000 0.0000 -75394.5004 0.0000 -75394.5004 -75394.5004 0.0000 -4455.1673 -4465.8484 329585.6008 -4455.1673 -4465.8484 PRESSURE: 1151 -4550.57 -139.636 -101.329 -139.636 -4552.6 19.5813 -101.329 19.5813 -4254.85 GPRESSURE: 1151 -4567.5 -141.868 -104.925 -142.086 -4579.87 22.7709 -100.308 20.3068 -4256.51 ENERGY: 1151 2510.0558 3587.4530 5638.8128 10.4511 -88915.4747 1773.6027 0.0000 0.0000 0.0000 -75395.0993 0.0000 -75395.0993 -75395.0993 0.0000 -4452.6731 -4467.9603 329585.6008 -4452.6731 -4467.9603 PRESSURE: 1152 -4582.45 -136.893 -103.769 -136.893 -4546.16 19.772 -103.769 19.772 -4262.42 GPRESSURE: 1152 -4592.31 -143.19 -103.502 -140.311 -4565.44 19.4765 -99.4306 18.185 -4261.2 ENERGY: 1152 2529.8423 3585.2460 5637.7343 10.6883 -88928.8790 1794.5408 0.0000 0.0000 0.0000 -75370.8273 0.0000 -75370.8273 -75370.8273 0.0000 -4463.6779 -4472.9827 329585.6008 -4463.6779 -4472.9827 LINE MINIMIZER BRACKET: DX 0.000593795 0.00118759 DU -0.598912 24.272 DUDX -7773.21 6206.14 34574.1 PRESSURE: 1153 -4546.51 -140.19 -100.825 -140.19 -4556.7 19.5446 -100.825 19.5446 -4256 GPRESSURE: 1153 -4562.31 -141.565 -105.267 -142.445 -4583.04 23.5491 -100.538 20.8324 -4255.63 ENERGY: 1153 2508.8384 3588.9569 5639.0943 10.4343 -88912.6579 1769.4756 0.0000 0.0000 0.0000 -75395.8584 0.0000 -75395.8584 -75395.8584 0.0000 -4453.0699 -4466.9963 329585.6008 -4453.0699 -4466.9963 LINE MINIMIZER BRACKET: DX 0.000338404 0.000255392 DU -1.35801 0.7591 DUDX -7773.21 179.493 6206.14 PRESSURE: 1154 -4546.02 -140.292 -100.772 -140.292 -4557.31 19.5238 -100.772 19.5238 -4256.23 GPRESSURE: 1154 -4561.6 -141.553 -105.327 -142.523 -4583.46 23.6371 -100.583 20.8881 -4255.53 ENERGY: 1154 2508.7574 3589.1835 5639.1329 10.4329 -88912.2780 1768.9382 0.0000 0.0000 0.0000 -75395.8330 0.0000 -75395.8330 -75395.8330 0.0000 -4453.1864 -4466.8616 329585.6008 -4453.1864 -4466.8616 LINE MINIMIZER BRACKET: DX 3.38404e-05 0.000255392 DU -0.0254091 0.7591 DUDX -617.239 179.493 6206.14 PRESSURE: 1155 -4546.47 -140.198 -100.825 -140.198 -4556.75 19.537 -100.825 19.537 -4256.01 GPRESSURE: 1155 -4562.24 -141.561 -105.278 -142.45 -4583.08 23.5526 -100.548 20.833 -4255.62 ENERGY: 1155 2508.8295 3588.9793 5639.0982 10.4341 -88912.6164 1769.4217 0.0000 0.0000 0.0000 -75395.8536 0.0000 -75395.8536 -75395.8536 0.0000 -4453.0767 -4466.9791 329585.6008 -4453.0767 -4466.9791 LINE MINIMIZER BRACKET: DX 3.38404e-06 0.000255392 DU -0.00480275 0.7591 DUDX 99.77 179.493 6206.14 PRESSURE: 1156 -4546.51 -140.19 -100.825 -140.19 -4556.7 19.5446 -100.825 19.5446 -4256 GPRESSURE: 1156 -4562.31 -141.565 -105.267 -142.445 -4583.04 23.5491 -100.538 20.8324 -4255.63 ENERGY: 1156 2508.8384 3588.9569 5639.0943 10.4343 -88912.6579 1769.4756 0.0000 0.0000 0.0000 -75395.8584 0.0000 -75395.8584 -75395.8584 0.0000 -4453.0699 -4466.9963 329585.6008 -4453.0699 -4466.9963 LINE MINIMIZER REDUCING GRADIENT FROM 19279.9 TO 19.2799 PRESSURE: 1157 -4565.47 -139.159 -108.918 -139.159 -4586.09 22.156 -108.918 22.156 -4273.95 GPRESSURE: 1157 -4559.61 -140.912 -106.625 -141.491 -4583.96 23.2501 -104.083 20.6209 -4257.37 ENERGY: 1157 2511.7738 3588.4641 5638.3308 10.3176 -88932.4090 1778.7316 0.0000 0.0000 0.0000 -75404.7909 0.0000 -75404.7909 -75404.7909 0.0000 -4475.1685 -4466.9817 329585.6008 -4475.1685 -4466.9817 PRESSURE: 1158 -4589.17 -137.983 -117.098 -137.983 -4620.35 24.6667 -117.098 24.6667 -4296.85 GPRESSURE: 1158 -4557.14 -140.051 -108.111 -140.342 -4585.1 22.9576 -107.732 20.423 -4259.54 ENERGY: 1158 2518.4699 3589.8275 5637.6887 10.2927 -88952.3788 1788.5412 0.0000 0.0000 0.0000 -75407.5587 0.0000 -75407.5587 -75407.5587 0.0000 -4502.1253 -4467.2600 329585.6008 -4502.1253 -4467.2600 PRESSURE: 1159 -4651.38 -135.368 -133.295 -135.368 -4703.74 29.3539 -133.295 29.3539 -4356.92 GPRESSURE: 1159 -4553.47 -137.915 -111.039 -137.634 -4588.27 22.3636 -114.914 20.052 -4264.46 ENERGY: 1159 2543.2296 3598.1229 5636.7660 10.5137 -88993.1344 1809.9623 0.0000 0.0000 0.0000 -75394.5400 0.0000 -75394.5400 -75394.5400 0.0000 -4570.6774 -4468.7318 329585.6008 -4570.6774 -4468.7318 LINE MINIMIZER BRACKET: DX 0.000622942 0.00124588 DU -2.76779 13.0187 DUDX -9460.04 429.155 20510 PRESSURE: 1160 -4586.59 -138.113 -116.266 -138.113 -4616.7 24.4238 -116.266 24.4238 -4294.35 GPRESSURE: 1160 -4557.38 -140.151 -107.946 -140.473 -4584.96 22.9902 -107.349 20.4447 -4259.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 2517.6306 3589.6076 5637.7475 10.2911 -88950.3719 1787.5344 0.0000 0.0000 0.0000 -75407.5607 0.0000 -75407.5607 -75407.5607 0.0000 -4499.2119 -4467.2200 329585.6008 -4499.2119 -4467.2200 LINE MINIMIZER BRACKET: DX 0.000560648 6.22942e-05 DU -2.76973 0.00194091 DUDX -9460.04 -563.483 429.155 PRESSURE: 1161 -4587.78 -138.051 -116.663 -138.051 -4618.42 24.5285 -116.663 24.5285 -4295.54 GPRESSURE: 1161 -4557.25 -140.102 -108.027 -140.412 -4585.02 22.9641 -107.534 20.4227 -4259.43 ENERGY: 1161 2518.0236 3589.7095 5637.7195 10.2917 -88951.3185 1788.0107 0.0000 0.0000 0.0000 -75407.5635 0.0000 -75407.5635 -75407.5635 0.0000 -4500.5815 -4467.2340 329585.6008 -4500.5815 -4467.2340 LINE MINIMIZER BRACKET: DX 2.95151e-05 3.27791e-05 DU -0.00282623 0.00476714 DUDX -563.483 -93.3672 429.155 PRESSURE: 1162 -4588.06 -138.036 -116.752 -138.036 -4618.8 24.5553 -116.752 24.5553 -4295.81 GPRESSURE: 1162 -4557.23 -140.091 -108.047 -140.397 -4585.04 22.9633 -107.576 20.4228 -4259.46 ENERGY: 1162 2518.1100 3589.7321 5637.7135 10.2919 -88951.5320 1788.1143 0.0000 0.0000 0.0000 -75407.5703 0.0000 -75407.5703 -75407.5703 0.0000 -4500.8897 -4467.2463 329585.6008 -4500.8897 -4467.2463 LINE MINIMIZER BRACKET: DX 6.40808e-06 2.6371e-05 DU -0.00675774 0.0115249 DUDX -93.3672 8.74666 429.155 LINE MINIMIZER REDUCING GRADIENT FROM 16112.4 TO 16.1124 PRESSURE: 1163 -4617.58 -140.517 -116.74 -140.517 -4640.14 24.5474 -116.74 24.5474 -4304.56 GPRESSURE: 1163 -4565.83 -143.455 -108.111 -144.134 -4585.99 23.5568 -107.784 21.5105 -4259.52 ENERGY: 1163 2520.8104 3594.3120 5637.2168 10.2180 -88973.1062 1795.5957 0.0000 0.0000 0.0000 -75414.9534 0.0000 -75414.9534 -75414.9534 0.0000 -4520.7584 -4470.4457 329585.6008 -4520.7584 -4470.4457 PRESSURE: 1164 -4651.51 -143.091 -116.714 -143.091 -4665.56 24.4869 -116.714 24.4869 -4317.53 GPRESSURE: 1164 -4575.08 -146.829 -108.164 -147.888 -4587.27 24.1863 -107.977 22.6374 -4260.08 ENERGY: 1164 2528.5096 3600.3749 5636.8000 10.2234 -88994.8590 1803.4861 0.0000 0.0000 0.0000 -75415.4649 0.0000 -75415.4649 -75415.4649 0.0000 -4544.8671 -4474.1475 329585.6008 -4544.8671 -4474.1475 PRESSURE: 1165 -4732.74 -148.525 -116.944 -148.525 -4728.38 23.958 -116.944 23.958 -4356.23 GPRESSURE: 1165 -4595.77 -153.609 -108.586 -155.408 -4590.52 25.2814 -108.608 24.7632 -4262.79 ENERGY: 1165 2558.9404 3616.9620 5636.2050 10.4725 -89038.9504 1820.5825 0.0000 0.0000 0.0000 -75395.7881 0.0000 -75395.7881 -75395.7881 0.0000 -4605.7859 -4483.0233 329585.6008 -4605.7859 -4483.0233 LINE MINIMIZER BRACKET: DX 0.000673255 0.00134651 DU -0.511494 19.6768 DUDX -5923.39 4305.39 24932.6 PRESSURE: 1166 -4636.53 -141.996 -116.658 -141.996 -4654.2 24.5348 -116.658 24.5348 -4311.48 GPRESSURE: 1166 -4571.05 -145.405 -108.076 -146.304 -4586.63 23.9322 -107.829 22.1676 -4259.76 ENERGY: 1166 2524.6263 3597.6167 5636.9674 10.2114 -88985.5619 1800.0813 0.0000 0.0000 0.0000 -75416.0587 0.0000 -75416.0587 -75416.0587 0.0000 -4534.0684 -4472.4809 329585.6008 -4534.0684 -4472.4809 LINE MINIMIZER BRACKET: DX 0.000387119 0.000286136 DU -1.10529 0.593799 DUDX -5923.39 -48.0661 4305.39 PRESSURE: 1167 -4637.99 -142.095 -116.665 -142.095 -4655.28 24.5241 -116.665 24.5241 -4312.03 GPRESSURE: 1167 -4571.44 -145.537 -108.086 -146.451 -4586.68 23.9511 -107.846 22.2095 -4259.78 ENERGY: 1167 2524.9740 3597.8805 5636.9500 10.2119 -88986.4798 1800.4184 0.0000 0.0000 0.0000 -75416.0450 0.0000 -75416.0450 -75416.0450 0.0000 -4535.1018 -4472.6316 329585.6008 -4535.1018 -4472.6316 LINE MINIMIZER BRACKET: DX 0.000387119 2.86136e-05 DU -1.10529 0.0137025 DUDX -5923.39 -48.0661 386.693 PRESSURE: 1168 -4636.68 -142.005 -116.655 -142.005 -4654.3 24.5319 -116.655 24.5319 -4311.53 GPRESSURE: 1168 -4571.09 -145.417 -108.072 -146.317 -4586.64 23.932 -107.827 22.1695 -4259.76 ENERGY: 1168 2524.6607 3597.6430 5636.9657 10.2114 -88985.6535 1800.1150 0.0000 0.0000 0.0000 -75416.0577 0.0000 -75416.0577 -75416.0577 0.0000 -4534.1713 -4472.4959 329585.6008 -4534.1713 -4472.4959 LINE MINIMIZER BRACKET: DX 0.000387119 2.86136e-06 DU -1.10529 0.000914087 DUDX -5923.39 -48.0661 -4.65873 PRESSURE: 1169 -4636.53 -141.996 -116.658 -141.996 -4654.2 24.5348 -116.658 24.5348 -4311.48 GPRESSURE: 1169 -4571.05 -145.405 -108.076 -146.304 -4586.63 23.9322 -107.829 22.1676 -4259.76 ENERGY: 1169 2524.6263 3597.6167 5636.9674 10.2114 -88985.5619 1800.0813 0.0000 0.0000 0.0000 -75416.0587 0.0000 -75416.0587 -75416.0587 0.0000 -4534.0684 -4472.4809 329585.6008 -4534.0684 -4472.4809 LINE MINIMIZER REDUCING GRADIENT FROM 17036.6 TO 17.0366 PRESSURE: 1170 -4615.22 -139.905 -113.326 -139.905 -4635.92 22.7976 -113.326 22.7976 -4290.54 GPRESSURE: 1170 -4563.12 -142.857 -107.985 -142.561 -4584.53 24.1042 -106.103 22.5565 -4260.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 2520.5555 3601.4278 5636.4068 10.1075 -89000.4615 1807.0972 0.0000 0.0000 0.0000 -75424.8667 0.0000 -75424.8667 -75424.8667 0.0000 -4513.8938 -4469.3179 329585.6008 -4513.8938 -4469.3179 PRESSURE: 1171 -4597.76 -137.728 -110 -137.728 -4621.42 20.9204 -110 20.9204 -4273.64 GPRESSURE: 1171 -4555.34 -140.187 -107.93 -138.689 -4582.39 24.2545 -104.391 22.9113 -4261.13 ENERGY: 1171 2519.5789 3606.3098 5635.9025 10.0530 -89015.4393 1814.5332 0.0000 0.0000 0.0000 -75429.0620 0.0000 -75429.0620 -75429.0620 0.0000 -4497.6051 -4466.2872 329585.6008 -4497.6051 -4466.2872 PRESSURE: 1172 -4575.27 -133.592 -103.753 -133.592 -4603.85 16.5445 -103.753 16.5445 -4252.12 GPRESSURE: 1172 -4541.15 -134.957 -108.243 -131.059 -4578.16 24.2669 -101.421 23.3471 -4263.72 ENERGY: 1172 2526.9105 3619.2875 5635.0650 10.0917 -89046.0640 1830.7774 0.0000 0.0000 0.0000 -75423.9320 0.0000 -75423.9320 -75423.9320 0.0000 -4477.0818 -4461.0089 329585.6008 -4477.0818 -4461.0089 LINE MINIMIZER BRACKET: DX 0.000644669 0.00128934 DU -4.19525 5.12992 DUDX -10077.6 -3091.11 11031.6 PRESSURE: 1173 -4591.53 -136.775 -108.65 -136.775 -4616.22 19.9954 -108.65 19.9954 -4267.49 GPRESSURE: 1173 -4552.19 -139.009 -108.005 -136.987 -4581.41 24.2465 -103.752 22.9984 -4261.54 ENERGY: 1173 2520.1236 3608.7808 5635.6998 10.0446 -89022.0571 1817.9232 0.0000 0.0000 0.0000 -75429.4850 0.0000 -75429.4850 -75429.4850 0.0000 -4491.7494 -4465.0475 329585.6008 -4491.7494 -4465.0475 LINE MINIMIZER BRACKET: DX 0.000281865 0.00100747 DU -0.423021 5.55295 DUDX -3091.11 -23.3274 11031.6 PRESSURE: 1174 -4589.45 -136.442 -108.163 -136.442 -4614.56 19.6447 -108.163 19.6447 -4265.5 GPRESSURE: 1174 -4551.03 -138.593 -108.031 -136.383 -4581.08 24.2294 -103.524 23.0152 -4261.71 ENERGY: 1174 2520.4618 3609.7137 5635.6300 10.0439 -89024.4244 1819.1561 0.0000 0.0000 0.0000 -75429.4188 0.0000 -75429.4188 -75429.4188 0.0000 -4489.8328 -4464.6076 329585.6008 -4489.8328 -4464.6076 LINE MINIMIZER BRACKET: DX 0.000281865 0.000100747 DU -0.423021 0.0661334 DUDX -3091.11 -23.3274 1075.81 PRESSURE: 1175 -4591.32 -136.744 -108.601 -136.744 -4616.05 19.9634 -108.601 19.9634 -4267.28 GPRESSURE: 1175 -4552.07 -138.97 -108.008 -136.929 -4581.38 24.248 -103.73 23.003 -4261.55 ENERGY: 1175 2520.1541 3608.8730 5635.6928 10.0445 -89022.2905 1818.0460 0.0000 0.0000 0.0000 -75429.4803 0.0000 -75429.4803 -75429.4803 0.0000 -4491.5497 -4464.9996 329585.6008 -4491.5497 -4464.9996 LINE MINIMIZER BRACKET: DX 0.000281865 1.00747e-05 DU -0.423021 0.0046759 DUDX -3091.11 -23.3274 86.5535 PRESSURE: 1176 -4591.51 -136.771 -108.65 -136.771 -4616.21 19.9938 -108.65 19.9938 -4267.47 GPRESSURE: 1176 -4552.17 -139.005 -108.01 -136.98 -4581.41 24.2483 -103.755 23.0006 -4261.54 ENERGY: 1176 2520.1266 3608.7900 5635.6991 10.0446 -89022.0806 1817.9355 0.0000 0.0000 0.0000 -75429.4848 0.0000 -75429.4848 -75429.4848 0.0000 -4491.7297 -4465.0430 329585.6008 -4491.7297 -4465.0430 LINE MINIMIZER BRACKET: DX 0.000281865 1.00747e-06 DU -0.423021 0.000170964 DUDX -3091.11 -23.3274 -12.3445 PRESSURE: 1177 -4591.53 -136.775 -108.65 -136.775 -4616.22 19.9954 -108.65 19.9954 -4267.49 GPRESSURE: 1177 -4552.19 -139.009 -108.005 -136.987 -4581.41 24.2465 -103.752 22.9984 -4261.54 ENERGY: 1177 2520.1236 3608.7808 5635.6998 10.0446 -89022.0571 1817.9232 0.0000 0.0000 0.0000 -75429.4850 0.0000 -75429.4850 -75429.4850 0.0000 -4491.7494 -4465.0475 329585.6008 -4491.7494 -4465.0475 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 28606.9 TO 28.6069 PRESSURE: 1178 -4487.07 -193.462 -153.656 -193.462 -4476.68 25.4669 -153.656 25.4669 -4247.85 GPRESSURE: 1178 -4596.39 -179.695 -107.218 -185.62 -4521.54 -3.64565 -127.362 -5.80614 -4223.49 ENERGY: 1178 2729.0416 3655.6200 5636.8703 12.2295 -89004.2320 1814.8222 0.0000 0.0000 0.0000 -75155.6483 0.0000 -75155.6483 -75155.6483 0.0000 -4403.8642 -4447.1397 329585.6008 -4403.8642 -4447.1397 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 273.837 DUDX -28606.9 -28606.9 162274 PRESSURE: 1179 -4569.05 -145.776 -113.4 -145.776 -4589.98 21.5547 -113.4 21.5547 -4253.97 GPRESSURE: 1179 -4554.8 -145.721 -105.957 -144.886 -4569.93 20.5128 -105.368 19.2079 -4249.1 ENERGY: 1179 2513.0332 3605.5669 5635.5783 10.0821 -89019.4015 1816.8922 0.0000 0.0000 0.0000 -75438.2487 0.0000 -75438.2487 -75438.2487 0.0000 -4470.9994 -4457.9424 329585.6008 -4470.9994 -4457.9424 LINE MINIMIZER BRACKET: DX 0.000613724 0.00348228 DU -8.76376 282.6 DUDX -28606.9 21.2074 162274 LINE MINIMIZER REDUCING GRADIENT FROM 13813.1 TO 13.8131 PRESSURE: 1180 -4547.63 -147.151 -112.526 -147.151 -4566.16 22.4612 -112.526 22.4612 -4245.59 GPRESSURE: 1180 -4548.85 -146.069 -107.141 -144.907 -4560.95 21.6311 -105.999 19.9399 -4245.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 2510.7595 3603.5891 5635.4365 10.1511 -89019.7500 1815.2357 0.0000 0.0000 0.0000 -75444.5781 0.0000 -75444.5781 -75444.5781 0.0000 -4453.1268 -4451.6521 329585.6008 -4453.1268 -4451.6521 PRESSURE: 1181 -4527.11 -148.554 -111.722 -148.554 -4543.27 23.3528 -111.722 23.3528 -4238.5 GPRESSURE: 1181 -4543.2 -146.368 -108.385 -144.889 -4552.2 22.7579 -106.673 20.6836 -4241.85 ENERGY: 1181 2512.0695 3603.1462 5635.3787 10.3300 -89020.1050 1813.7309 0.0000 0.0000 0.0000 -75445.4497 0.0000 -75445.4497 -75445.4497 0.0000 -4436.2922 -4445.7495 329585.6008 -4436.2922 -4445.7495 PRESSURE: 1182 -4488.73 -151.425 -110.327 -151.425 -4500.33 25.2159 -110.327 25.2159 -4227.99 GPRESSURE: 1182 -4532.78 -146.816 -111.075 -144.724 -4535.47 25.1609 -108.162 22.3289 -4236.97 ENERGY: 1182 2525.4466 3606.8615 5635.5157 11.0237 -89020.7851 1811.1685 0.0000 0.0000 0.0000 -75430.7689 0.0000 -75430.7689 -75430.7689 0.0000 -4405.6869 -4435.0737 329585.6008 -4405.6869 -4435.0737 LINE MINIMIZER BRACKET: DX 0.000654352 0.0013087 DU -0.871577 14.6808 DUDX -5467.86 2877.73 19570.8 PRESSURE: 1183 -4534.04 -148.059 -111.99 -148.059 -4551.02 23.0552 -111.99 23.0552 -4240.79 GPRESSURE: 1183 -4545.12 -146.259 -107.954 -144.887 -4555.2 22.3781 -106.439 20.4337 -4242.92 ENERGY: 1183 2511.2186 3603.1250 5635.3890 10.2564 -89020.0018 1814.2283 0.0000 0.0000 0.0000 -75445.7845 0.0000 -75445.7845 -75445.7845 0.0000 -4441.9514 -4447.7446 329585.6008 -4441.9514 -4447.7446 LINE MINIMIZER BRACKET: DX 0.000430696 0.000223656 DU -1.20643 0.334852 DUDX -5467.86 25.1888 2877.73 PRESSURE: 1184 -4535.37 -147.968 -112.042 -147.968 -4552.52 22.9971 -112.042 22.9971 -4241.25 GPRESSURE: 1184 -4545.47 -146.241 -107.87 -144.891 -4555.77 22.3041 -106.394 20.3846 -4243.13 ENERGY: 1184 2511.1028 3603.1415 5635.3921 10.2437 -89019.9745 1814.3261 0.0000 0.0000 0.0000 -75445.7684 0.0000 -75445.7684 -75445.7684 0.0000 -4443.0463 -4448.1254 329585.6008 -4443.0463 -4448.1254 LINE MINIMIZER BRACKET: DX 4.30696e-05 0.000223656 DU -0.0161959 0.334852 DUDX -524.12 25.1888 2877.73 PRESSURE: 1185 -4534.18 -148.052 -111.993 -148.052 -4551.17 23.049 -111.993 23.049 -4240.84 GPRESSURE: 1185 -4545.16 -146.259 -107.944 -144.89 -4555.26 22.3704 -106.433 20.4284 -4242.94 ENERGY: 1185 2511.2063 3603.1263 5635.3892 10.2551 -89020.0009 1814.2381 0.0000 0.0000 0.0000 -75445.7859 0.0000 -75445.7859 -75445.7859 0.0000 -4442.0628 -4447.7848 329585.6008 -4442.0628 -4447.7848 LINE MINIMIZER BRACKET: DX 3.87627e-05 4.30696e-06 DU -0.017497 0.00130104 DUDX -524.12 -29.7439 25.1888 PRESSURE: 1186 -4534.16 -148.053 -111.993 -148.053 -4551.16 23.0496 -111.993 23.0496 -4240.83 GPRESSURE: 1186 -4545.15 -146.26 -107.944 -144.89 -4555.25 22.3711 -106.433 20.4289 -4242.94 ENERGY: 1186 2511.2075 3603.1262 5635.3892 10.2553 -89020.0006 1814.2371 0.0000 0.0000 0.0000 -75445.7853 0.0000 -75445.7853 -75445.7853 0.0000 -4442.0511 -4447.7802 329585.6008 -4442.0511 -4447.7802 LINE MINIMIZER BRACKET: DX 3.87627e-05 4.30696e-07 DU -0.017497 0.000536662 DUDX -524.12 -29.7439 -24.2498 PRESSURE: 1187 -4534.18 -148.052 -111.993 -148.052 -4551.17 23.049 -111.993 23.049 -4240.84 GPRESSURE: 1187 -4545.16 -146.259 -107.944 -144.89 -4555.26 22.3704 -106.433 20.4284 -4242.94 ENERGY: 1187 2511.2063 3603.1263 5635.3892 10.2551 -89020.0009 1814.2381 0.0000 0.0000 0.0000 -75445.7859 0.0000 -75445.7859 -75445.7859 0.0000 -4442.0628 -4447.7848 329585.6008 -4442.0628 -4447.7848 LINE MINIMIZER REDUCING GRADIENT FROM 14890.7 TO 14.8907 PRESSURE: 1188 -4531.57 -146.957 -106.249 -146.957 -4543.22 23.5018 -106.249 23.5018 -4237.66 GPRESSURE: 1188 -4544.29 -146.25 -106.369 -144.747 -4554.49 24.3679 -104.141 22.0081 -4241.4 ENERGY: 1188 2511.1342 3602.9533 5635.4105 10.3485 -89023.8544 1812.4216 0.0000 0.0000 0.0000 -75451.5863 0.0000 -75451.5863 -75451.5863 0.0000 -4437.4828 -4446.7279 329585.6008 -4437.4828 -4446.7279 PRESSURE: 1189 -4529.59 -145.805 -100.491 -145.805 -4535.88 23.9188 -100.491 23.9188 -4235.23 GPRESSURE: 1189 -4543.5 -146.178 -104.788 -144.544 -4553.78 26.3354 -101.834 23.5548 -4240.1 ENERGY: 1189 2512.3849 3603.5530 5635.4808 10.4728 -89027.7668 1810.7578 0.0000 0.0000 0.0000 -75455.1174 0.0000 -75455.1174 -75455.1174 0.0000 -4433.5673 -4445.7940 329585.6008 -4433.5673 -4445.7940 PRESSURE: 1190 -4527.38 -143.467 -89.1347 -143.467 -4522.82 24.6057 -89.1347 24.6057 -4232.28 GPRESSURE: 1190 -4542.04 -145.978 -101.796 -144.092 -4552.38 30.1113 -97.3744 26.5235 -4237.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 2518.8552 3607.0702 5635.7691 10.8143 -89035.5626 1807.8814 0.0000 0.0000 0.0000 -75455.1724 0.0000 -75455.1724 -75455.1724 0.0000 -4427.4954 -4444.0632 329585.6008 -4427.4954 -4444.0632 PRESSURE: 1191 -4529.85 -138.349 -66.4157 -138.349 -4503.84 25.3437 -66.4157 25.3437 -4234.27 GPRESSURE: 1191 -4539.54 -145.063 -95.8354 -142.714 -4550.25 37.0559 -88.415 31.9252 -4234.58 ENERGY: 1191 2547.6850 3623.3674 5636.9363 11.8702 -89051.2392 1803.8968 0.0000 0.0000 0.0000 -75427.4836 0.0000 -75427.4836 -75427.4836 0.0000 -4422.6556 -4441.4552 329585.6008 -4422.6556 -4441.4552 LINE MINIMIZER BRACKET: DX 0.000939969 0.00187994 DU -0.0549524 27.6888 DUDX -4996.95 4885.05 24626.9 PRESSURE: 1192 -4528.18 -144.615 -94.7505 -144.615 -4529 24.3088 -94.7505 24.3088 -4233.43 GPRESSURE: 1192 -4542.75 -146.073 -103.278 -144.31 -4553.07 28.2876 -99.5866 25.0951 -4238.88 ENERGY: 1192 2514.9969 3604.9462 5635.6021 10.6301 -89031.7171 1809.2279 0.0000 0.0000 0.0000 -75456.3140 0.0000 -75456.3140 -75456.3140 0.0000 -4430.2039 -4444.8956 329585.6008 -4430.2039 -4444.8956 LINE MINIMIZER BRACKET: DX 0.000475543 0.000464427 DU -1.1966 1.14165 DUDX -4996.95 3.72109 4885.05 LINE MINIMIZER REDUCING GRADIENT FROM 17303.7 TO 17.3037 PRESSURE: 1193 -4520.78 -146.724 -99.3893 -146.724 -4534.57 23.5877 -99.3893 23.5877 -4247.11 GPRESSURE: 1193 -4536.06 -146.683 -106.471 -145.683 -4560.5 26.6897 -103.712 23.8877 -4247.82 ENERGY: 1193 2515.5003 3605.0841 5635.5939 10.5537 -89039.3472 1806.6592 0.0000 0.0000 0.0000 -75465.9561 0.0000 -75465.9561 -75465.9561 0.0000 -4434.1556 -4448.1256 329585.6008 -4434.1556 -4448.1256 PRESSURE: 1194 -4516.16 -148.883 -104.229 -148.883 -4542.68 22.8187 -104.229 22.8187 -4263.41 GPRESSURE: 1194 -4529.53 -147.318 -109.851 -147.095 -4567.95 25.0462 -108.025 22.6247 -4256.86 ENERGY: 1194 2521.7234 3607.4422 5635.6923 10.5277 -89047.0453 1804.8062 0.0000 0.0000 0.0000 -75466.8535 0.0000 -75466.8535 -75466.8535 0.0000 -4440.7506 -4451.4479 329585.6008 -4440.7506 -4451.4479 PRESSURE: 1195 -4515.51 -153.231 -114.651 -153.231 -4566.18 21.1778 -114.651 21.1778 -4303.62 GPRESSURE: 1195 -4517.25 -148.544 -117.297 -149.911 -4582.59 21.6565 -117.345 19.9727 -4275 ENERGY: 1195 2551.3035 3618.8378 5636.2101 10.6275 -89062.5243 1803.1987 0.0000 0.0000 0.0000 -75442.3466 0.0000 -75442.3466 -75442.3466 0.0000 -4461.7701 -4458.2784 329585.6008 -4461.7701 -4458.2784 LINE MINIMIZER BRACKET: DX 0.000812456 0.00162491 DU -0.897433 24.5069 DUDX -6488.06 4307.55 25860.8 PRESSURE: 1196 -4517.71 -148.022 -102.259 -148.022 -4539.2 23.1249 -102.259 23.1249 -4256.7 GPRESSURE: 1196 -4532.15 -147.067 -108.464 -146.532 -4565.03 25.7001 -106.268 23.1299 -4253.34 ENERGY: 1196 2518.5622 3606.2375 5635.6403 10.5320 -89044.0270 1805.4587 0.0000 0.0000 0.0000 -75467.5962 0.0000 -75467.5962 -75467.5962 0.0000 -4437.8714 -4450.1755 329585.6008 -4437.8714 -4450.1755 LINE MINIMIZER BRACKET: DX 0.000489137 0.000323319 DU -1.64011 0.742679 DUDX -6488.06 13.3751 4307.55 LINE MINIMIZER REDUCING GRADIENT FROM 20440.9 TO 20.4409 PRESSURE: 1197 -4526.47 -147.31 -97.0483 -147.31 -4547.64 22.1892 -97.0483 22.1892 -4252.12 GPRESSURE: 1197 -4544.18 -146.5 -100.556 -144.592 -4571.99 22.998 -98.5321 20.6114 -4247.91 ENERGY: 1197 2516.1640 3605.6128 5635.3897 10.3873 -89047.8505 1803.5528 0.0000 0.0000 0.0000 -75476.7438 0.0000 -75476.7438 -75476.7438 0.0000 -4442.0755 -4454.6946 329585.6008 -4442.0755 -4454.6946 PRESSURE: 1198 -4538.67 -146.764 -92.2151 -146.764 -4558.81 21.1168 -92.2151 21.1168 -4250.96 GPRESSURE: 1198 -4556.56 -146.065 -93.0266 -142.768 -4578.82 20.1885 -91.1859 17.9775 -4242.93 ENERGY: 1198 2521.5296 3607.2668 5635.2278 10.3865 -89051.6777 1802.4939 0.0000 0.0000 0.0000 -75474.7731 0.0000 -75474.7731 -75474.7731 0.0000 -4449.4768 -4459.4349 329585.6008 -4449.4768 -4459.4349 LINE MINIMIZER BRACKET: DX 0.000718761 0.000718761 DU -9.14768 1.97079 DUDX -20440.9 -5030.49 10364.6 PRESSURE: 1199 -4529.98 -147.108 -95.435 -147.108 -4550.9 21.866 -95.435 21.866 -4251.4 GPRESSURE: 1199 -4548.09 -146.34 -98.0717 -143.984 -4574.17 22.1102 -96.1067 19.7782 -4246.27 ENERGY: 1199 2517.0505 3605.8987 5635.3276 10.3715 -89049.0671 1803.1180 0.0000 0.0000 0.0000 -75477.3008 0.0000 -75477.3008 -75477.3008 0.0000 -4444.0949 -4456.1778 329585.6008 -4444.0949 -4456.1778 LINE MINIMIZER BRACKET: DX 0.000232599 0.000486161 DU -0.556988 2.52778 DUDX -5030.49 -47.2096 10364.6 PRESSURE: 1200 -4530.75 -147.074 -95.1198 -147.074 -4551.62 21.7946 -95.1198 21.7946 -4251.26 GPRESSURE: 1200 -4548.9 -146.315 -97.574 -143.865 -4574.61 21.9213 -95.6222 19.602 -4245.91 TIMING: 1200 CPU: 497.357, 0.385719/step Wall: 497.357, 0.385719/step, 0.300003 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 2517.3385 3605.9886 5635.3158 10.3700 -89049.3082 1803.0383 0.0000 0.0000 0.0000 -75477.2570 0.0000 -75477.2570 -75477.2570 0.0000 -4444.5439 -4456.4747 329585.6008 -4444.5439 -4456.4747 LINE MINIMIZER BRACKET: DX 0.000232599 4.86161e-05 DU -0.556988 0.0438833 DUDX -5030.49 -47.2096 994.165 PRESSURE: 1201 -4530.07 -147.103 -95.4062 -147.103 -4550.98 21.8599 -95.4062 21.8599 -4251.39 GPRESSURE: 1201 -4548.18 -146.336 -98.0245 -143.971 -4574.22 22.0925 -96.061 19.7617 -4246.25 ENERGY: 1201 2517.0777 3605.9072 5635.3264 10.3713 -89049.0975 1803.1099 0.0000 0.0000 0.0000 -75477.3051 0.0000 -75477.3051 -75477.3051 0.0000 -4444.1466 -4456.2149 329585.6008 -4444.1466 -4456.2149 LINE MINIMIZER BRACKET: DX 4.86161e-06 4.37545e-05 DU -0.0042494 0.0481327 DUDX -47.2096 56.9526 994.165 PRESSURE: 1202 -4530.05 -147.103 -95.4062 -147.103 -4550.97 21.861 -95.4062 21.861 -4251.39 GPRESSURE: 1202 -4548.17 -146.335 -98.0264 -143.971 -4574.21 22.0947 -96.0627 19.7638 -4246.25 ENERGY: 1202 2517.0749 3605.9064 5635.3265 10.3713 -89049.0926 1803.1107 0.0000 0.0000 0.0000 -75477.3028 0.0000 -75477.3028 -75477.3028 0.0000 -4444.1392 -4456.2090 329585.6008 -4444.1392 -4456.2090 LINE MINIMIZER BRACKET: DX 4.86161e-07 4.37545e-05 DU -0.00232859 0.0481327 DUDX 46.522 56.9526 994.165 PRESSURE: 1203 -4530.07 -147.103 -95.4062 -147.103 -4550.98 21.8599 -95.4062 21.8599 -4251.39 GPRESSURE: 1203 -4548.18 -146.336 -98.0245 -143.971 -4574.22 22.0925 -96.061 19.7617 -4246.25 ENERGY: 1203 2517.0777 3605.9072 5635.3264 10.3713 -89049.0975 1803.1099 0.0000 0.0000 0.0000 -75477.3051 0.0000 -75477.3051 -75477.3051 0.0000 -4444.1466 -4456.2149 329585.6008 -4444.1466 -4456.2149 LINE MINIMIZER REDUCING GRADIENT FROM 18433.6 TO 18.4336 PRESSURE: 1204 -4532.9 -141.122 -100.298 -141.122 -4556.26 21.9519 -100.298 21.9519 -4256.82 GPRESSURE: 1204 -4549.91 -142.802 -103.416 -138.693 -4577.03 22.111 -101.602 20.2653 -4253.23 ENERGY: 1204 2514.6190 3604.9123 5635.1577 10.3529 -89049.9048 1801.9668 0.0000 0.0000 0.0000 -75482.8962 0.0000 -75482.8962 -75482.8962 0.0000 -4448.6609 -4460.0554 329585.6008 -4448.6609 -4460.0554 PRESSURE: 1205 -4536.43 -135.125 -105.162 -135.125 -4562.21 22.0748 -105.162 22.0748 -4263.07 GPRESSURE: 1205 -4551.66 -139.261 -108.777 -133.412 -4579.88 22.1723 -107.109 20.8014 -4260.32 ENERGY: 1205 2513.5936 3604.3985 5635.0111 10.3629 -89050.7532 1800.9996 0.0000 0.0000 0.0000 -75486.3876 0.0000 -75486.3876 -75486.3876 0.0000 -4453.9009 -4463.9532 329585.6008 -4453.9009 -4463.9532 PRESSURE: 1206 -4545.42 -123.076 -114.991 -123.076 -4575.95 22.3697 -114.991 22.3697 -4277.9 GPRESSURE: 1206 -4555.07 -132.166 -119.595 -122.823 -4585.59 22.3717 -118.211 21.9408 -4274.74 ENERGY: 1206 2515.8434 3604.8155 5634.7834 10.4677 -89052.4559 1799.5872 0.0000 0.0000 0.0000 -75486.9587 0.0000 -75486.9587 -75486.9587 0.0000 -4466.4256 -4471.7983 329585.6008 -4466.4256 -4471.7983 PRESSURE: 1207 -4572 -98.8594 -134.658 -98.8594 -4611 23.0193 -134.658 23.0193 -4317.03 GPRESSURE: 1207 -4562.33 -117.965 -141.183 -101.594 -4597.09 22.9329 -140.346 24.3488 -4304.65 ENERGY: 1207 2537.5604 3611.4360 5634.5833 11.0127 -89056.1547 1798.8143 0.0000 0.0000 0.0000 -75462.7481 0.0000 -75462.7481 -75462.7481 0.0000 -4500.0099 -4488.0232 329585.6008 -4500.0099 -4488.0232 LINE MINIMIZER BRACKET: DX 0.000723955 0.00144791 DU -0.571097 24.2106 DUDX -6682.37 5056.14 28513.5 PRESSURE: 1208 -4541.22 -128.302 -110.751 -128.302 -4569.7 22.251 -110.751 22.251 -4271.15 GPRESSURE: 1208 -4553.62 -135.244 -114.928 -127.413 -4583.12 22.2899 -113.422 21.4532 -4268.51 ENERGY: 1208 2514.1665 3604.3986 5634.8712 10.4085 -89051.7340 1800.1132 0.0000 0.0000 0.0000 -75487.7759 0.0000 -75487.7759 -75487.7759 0.0000 -4460.6915 -4468.4153 329585.6008 -4460.6915 -4468.4153 LINE MINIMIZER BRACKET: DX 0.000410831 0.000313124 DU -1.38836 0.81726 DUDX -6682.37 -19.6922 5056.14 PRESSURE: 1209 -4541.63 -127.769 -111.171 -127.769 -4570.34 22.2619 -111.171 22.2619 -4271.8 GPRESSURE: 1209 -4553.78 -134.926 -115.391 -126.943 -4583.4 22.2983 -113.898 21.4999 -4269.13 ENERGY: 1209 2514.2860 3604.4241 5634.8617 10.4135 -89051.8188 1800.0548 0.0000 0.0000 0.0000 -75487.7788 0.0000 -75487.7788 -75487.7788 0.0000 -4461.2569 -4468.7681 329585.6008 -4461.2569 -4468.7681 LINE MINIMIZER BRACKET: DX 3.13124e-05 0.000281811 DU -0.00288812 0.820148 DUDX -19.6922 487.92 5056.14 PRESSURE: 1210 -4541.47 -127.995 -110.996 -127.995 -4570.07 22.2623 -110.996 22.2623 -4271.52 GPRESSURE: 1210 -4553.72 -135.06 -115.199 -127.141 -4583.28 22.2999 -113.699 21.4848 -4268.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 2514.2344 3604.4129 5634.8657 10.4114 -89051.7833 1800.0792 0.0000 0.0000 0.0000 -75487.7797 0.0000 -75487.7797 -75487.7797 0.0000 -4461.0187 -4468.6200 329585.6008 -4461.0187 -4468.6200 LINE MINIMIZER BRACKET: DX 1.81453e-05 1.31671e-05 DU -0.00378269 0.000894563 DUDX -19.6922 274.454 487.92 PRESSURE: 1211 -4541.39 -128.083 -110.923 -128.083 -4569.97 22.2634 -110.923 22.2634 -4271.41 GPRESSURE: 1211 -4553.68 -135.114 -115.118 -127.22 -4583.24 22.3013 -113.617 21.4802 -4268.76 ENERGY: 1211 2514.2148 3604.4088 5634.8673 10.4106 -89051.7695 1800.0888 0.0000 0.0000 0.0000 -75487.7793 0.0000 -75487.7793 -75487.7793 0.0000 -4460.9258 -4468.5623 329585.6008 -4460.9258 -4468.5623 LINE MINIMIZER BRACKET: DX 5.15618e-06 1.31671e-05 DU -0.00039015 0.000894563 DUDX 190.871 274.454 487.92 PRESSURE: 1212 -4541.47 -127.995 -110.996 -127.995 -4570.07 22.2623 -110.996 22.2623 -4271.52 GPRESSURE: 1212 -4553.72 -135.06 -115.199 -127.141 -4583.28 22.2999 -113.699 21.4848 -4268.86 ENERGY: 1212 2514.2344 3604.4129 5634.8657 10.4114 -89051.7833 1800.0792 0.0000 0.0000 0.0000 -75487.7797 0.0000 -75487.7797 -75487.7797 0.0000 -4461.0187 -4468.6200 329585.6008 -4461.0187 -4468.6200 LINE MINIMIZER REDUCING GRADIENT FROM 18473.1 TO 18.4731 PRESSURE: 1213 -4569.19 -141.981 -105.072 -141.981 -4600.19 21.8359 -105.072 21.8359 -4273.64 GPRESSURE: 1213 -4566.13 -150.43 -110.47 -140.471 -4598.7 21.9819 -108.813 23.0272 -4266.89 ENERGY: 1213 2515.2777 3602.7660 5634.3753 10.4316 -89057.5659 1798.3012 0.0000 0.0000 0.0000 -75496.4142 0.0000 -75496.4142 -75496.4142 0.0000 -4481.0033 -4477.2425 329585.6008 -4481.0033 -4477.2425 PRESSURE: 1214 -4599.84 -155.967 -99.3049 -155.967 -4632.62 21.333 -99.3049 21.333 -4278.4 GPRESSURE: 1214 -4579.1 -165.806 -105.928 -153.813 -4614.12 21.6019 -104.099 24.5011 -4265.2 ENERGY: 1214 2521.4733 3602.7985 5633.9821 10.5205 -89063.4760 1797.1100 0.0000 0.0000 0.0000 -75497.5915 0.0000 -75497.5915 -75497.5915 0.0000 -4503.6218 -4486.1378 329585.6008 -4503.6218 -4486.1378 PRESSURE: 1215 -4668.88 -184.126 -88.534 -184.126 -4704.34 20.0124 -88.534 20.0124 -4295.44 GPRESSURE: 1215 -4605.62 -196.774 -97.665 -180.755 -4644.8 20.5696 -95.4518 27.1766 -4262.27 ENERGY: 1215 2549.3229 3607.8916 5633.4885 10.9100 -89075.1929 1796.4568 0.0000 0.0000 0.0000 -75477.1230 0.0000 -75477.1230 -75477.1230 0.0000 -4556.2189 -4504.2311 329585.6008 -4556.2189 -4504.2311 LINE MINIMIZER BRACKET: DX 0.000672181 0.00134436 DU -1.1773 20.4685 DUDX -7243.18 3971.57 26373.7 PRESSURE: 1216 -4588.95 -151.124 -101.307 -151.124 -4621.1 21.5198 -101.307 21.5198 -4276.48 GPRESSURE: 1216 -4574.61 -160.48 -107.501 -149.192 -4608.77 21.7459 -105.736 23.9985 -4265.79 ENERGY: 1216 2518.7399 3602.5971 5634.1075 10.4818 -89061.4404 1797.4574 0.0000 0.0000 0.0000 -75498.0567 0.0000 -75498.0567 -75498.0567 0.0000 -4495.5094 -4483.0544 329585.6008 -4495.5094 -4483.0544 LINE MINIMIZER BRACKET: DX 0.000438947 0.000233234 DU -1.64255 0.465258 DUDX -7243.18 81.7461 3971.57 PRESSURE: 1217 -4586.92 -150.211 -101.668 -150.211 -4618.98 21.5475 -101.668 21.5475 -4276.12 GPRESSURE: 1217 -4573.75 -159.476 -107.783 -148.322 -4607.78 21.7656 -106.03 23.8978 -4265.87 ENERGY: 1217 2518.2948 3602.5818 5634.1324 10.4754 -89061.0505 1797.5306 0.0000 0.0000 0.0000 -75498.0355 0.0000 -75498.0355 -75498.0355 0.0000 -4494.0083 -4482.4676 329585.6008 -4494.0083 -4482.4676 LINE MINIMIZER BRACKET: DX 4.38947e-05 0.000233234 DU -0.0212188 0.465258 DUDX -650.547 81.7461 3971.57 PRESSURE: 1218 -4588.75 -151.028 -101.34 -151.028 -4620.89 21.5276 -101.34 21.5276 -4276.44 GPRESSURE: 1218 -4574.52 -160.374 -107.527 -149.1 -4608.67 21.7529 -105.762 23.9936 -4265.8 ENERGY: 1218 2518.6944 3602.5952 5634.1100 10.4812 -89061.4020 1797.4646 0.0000 0.0000 0.0000 -75498.0567 0.0000 -75498.0567 -75498.0567 0.0000 -4495.3595 -4482.9962 329585.6008 -4495.3595 -4482.9962 LINE MINIMIZER BRACKET: DX 4.38947e-06 0.000233234 DU -3.36926e-05 0.465258 DUDX 8.51012 81.7461 3971.57 PRESSURE: 1219 -4588.95 -151.124 -101.307 -151.124 -4621.1 21.5198 -101.307 21.5198 -4276.48 GPRESSURE: 1219 -4574.61 -160.48 -107.501 -149.192 -4608.77 21.7459 -105.736 23.9985 -4265.79 ENERGY: 1219 2518.7399 3602.5971 5634.1075 10.4818 -89061.4404 1797.4574 0.0000 0.0000 0.0000 -75498.0567 0.0000 -75498.0567 -75498.0567 0.0000 -4495.5094 -4483.0544 329585.6008 -4495.5094 -4483.0544 LINE MINIMIZER REDUCING GRADIENT FROM 19497.8 TO 19.4978 PRESSURE: 1220 -4606.7 -146.669 -103.954 -146.669 -4640.27 23.5561 -103.954 23.5561 -4289.36 GPRESSURE: 1220 -4577.97 -151.794 -107.031 -140.806 -4613.37 23.0023 -106.58 25.8013 -4271.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 2519.6861 3601.0608 5633.6926 10.5840 -89068.3277 1796.3792 0.0000 0.0000 0.0000 -75506.9249 0.0000 -75506.9249 -75506.9249 0.0000 -4512.1101 -4487.6786 329585.6008 -4512.1101 -4487.6786 PRESSURE: 1221 -4627.27 -142.321 -106.823 -142.321 -4661.55 25.5021 -106.823 25.5021 -4304.64 GPRESSURE: 1221 -4581.88 -143.218 -106.82 -132.548 -4617.83 24.2279 -107.678 27.5618 -4277.66 ENERGY: 1221 2524.9218 3601.2559 5633.3777 10.7451 -89075.2668 1795.8495 0.0000 0.0000 0.0000 -75509.1169 0.0000 -75509.1169 -75509.1169 0.0000 -4531.1516 -4492.4562 329585.6008 -4531.1516 -4492.4562 PRESSURE: 1222 -4676.34 -133.377 -112.985 -133.377 -4710.88 29.0837 -112.985 29.0837 -4342.55 GPRESSURE: 1222 -4590.75 -125.84 -106.918 -115.819 -4626.76 26.5654 -110.387 30.9285 -4289.98 ENERGY: 1222 2548.2898 3606.8273 5633.0468 11.2437 -89089.3305 1796.4384 0.0000 0.0000 0.0000 -75493.4844 0.0000 -75493.4844 -75493.4844 0.0000 -4576.5894 -4502.4982 329585.6008 -4576.5894 -4502.4982 LINE MINIMIZER BRACKET: DX 0.000627386 0.00125477 DU -2.19198 15.6325 DUDX -8846.64 1807.38 23141.9 PRESSURE: 1223 -4623.57 -143.086 -106.328 -143.086 -4657.76 25.1826 -106.328 25.1826 -4301.84 GPRESSURE: 1223 -4581.19 -144.701 -106.846 -133.978 -4617.06 24.0258 -107.482 27.2714 -4276.61 ENERGY: 1223 2523.7257 3601.1004 5633.4243 10.7135 -89074.0709 1795.9010 0.0000 0.0000 0.0000 -75509.2060 0.0000 -75509.2060 -75509.2060 0.0000 -4527.7221 -4491.6200 329585.6008 -4527.7221 -4491.6200 LINE MINIMIZER BRACKET: DX 0.000520437 0.00010695 DU -2.28111 0.0891342 DUDX -8846.64 -9.21281 1807.38 LINE MINIMIZER REDUCING GRADIENT FROM 15953.2 TO 15.9532 PRESSURE: 1224 -4611.93 -145.709 -111.951 -145.709 -4653.44 25.952 -111.951 25.952 -4299.13 GPRESSURE: 1224 -4576.9 -144.819 -110.555 -137.365 -4617.04 25.9968 -111.582 28.3584 -4279.5 ENERGY: 1224 2519.6544 3599.5752 5633.2834 10.6419 -89074.6850 1794.8410 0.0000 0.0000 0.0000 -75516.6892 0.0000 -75516.6892 -75516.6892 0.0000 -4521.4977 -4491.1444 329585.6008 -4521.4977 -4491.1444 PRESSURE: 1225 -4602.15 -148.165 -117.499 -148.165 -4651.14 26.6988 -117.499 26.6988 -4298.51 GPRESSURE: 1225 -4572.68 -144.805 -114.321 -140.628 -4617.21 27.9443 -115.744 29.4347 -4282.56 ENERGY: 1225 2519.6825 3599.6470 5633.2253 10.6195 -89075.2441 1794.1747 0.0000 0.0000 0.0000 -75517.8951 0.0000 -75517.8951 -75517.8951 0.0000 -4517.2664 -4490.8167 329585.6008 -4517.2664 -4490.8167 PRESSURE: 1226 -4588.61 -152.631 -128.204 -152.631 -4652.62 28.1627 -128.204 28.1627 -4304.13 GPRESSURE: 1226 -4564.9 -144.426 -121.838 -146.811 -4618.15 31.8491 -124.098 31.6149 -4289.77 ENERGY: 1226 2532.0423 3604.5745 5633.3563 10.7214 -89076.4802 1794.0174 0.0000 0.0000 0.0000 -75501.7683 0.0000 -75501.7683 -75501.7683 0.0000 -4515.1206 -4490.9414 329585.6008 -4515.1206 -4490.9414 LINE MINIMIZER BRACKET: DX 0.000660801 0.0013216 DU -1.20591 16.1267 DUDX -6552.89 2841.69 21623.8 PRESSURE: 1227 -4604.9 -147.41 -115.811 -147.41 -4651.69 26.4874 -115.811 26.4874 -4298.44 GPRESSURE: 1227 -4573.93 -144.8 -113.163 -139.622 -4617.2 27.3684 -114.466 29.1207 -4281.58 ENERGY: 1227 2519.2399 3599.4561 5633.2342 10.6211 -89075.0818 1794.3360 0.0000 0.0000 0.0000 -75518.1944 0.0000 -75518.1944 -75518.1944 0.0000 -4518.3459 -4490.9029 329585.6008 -4518.3459 -4490.9029 LINE MINIMIZER BRACKET: DX 0.000459607 0.000201194 DU -1.50525 0.299335 DUDX -6552.89 -18.1291 2841.69 PRESSURE: 1228 -4604.62 -147.486 -115.988 -147.486 -4651.62 26.5094 -115.988 26.5094 -4298.44 GPRESSURE: 1228 -4573.8 -144.801 -113.286 -139.722 -4617.2 27.4259 -114.601 29.1521 -4281.68 ENERGY: 1228 2519.2670 3599.4686 5633.2330 10.6208 -89075.0958 1794.3182 0.0000 0.0000 0.0000 -75518.1882 0.0000 -75518.1882 -75518.1882 0.0000 -4518.2267 -4490.8911 329585.6008 -4518.2267 -4490.8911 LINE MINIMIZER BRACKET: DX 0.000459607 2.01194e-05 DU -1.50525 0.00620792 DUDX -6552.89 -18.1291 267.875 PRESSURE: 1229 -4604.87 -147.42 -115.828 -147.42 -4651.68 26.4898 -115.828 26.4898 -4298.44 GPRESSURE: 1229 -4573.91 -144.802 -113.175 -139.634 -4617.2 27.3742 -114.479 29.1239 -4281.59 ENERGY: 1229 2519.2424 3599.4573 5633.2341 10.6211 -89075.0801 1794.3342 0.0000 0.0000 0.0000 -75518.1910 0.0000 -75518.1910 -75518.1910 0.0000 -4518.3305 -4490.8982 329585.6008 -4518.3305 -4490.8982 LINE MINIMIZER BRACKET: DX 0.000459607 2.01194e-06 DU -1.50525 0.0034093 DUDX -6552.89 -18.1291 10.468 LINE MINIMIZER REDUCING GRADIENT FROM 13399.1 TO 13.3991 PRESSURE: 1230 -4589.19 -142.719 -110.48 -142.719 -4629.55 26.0421 -110.48 26.0421 -4280.37 GPRESSURE: 1230 -4578.07 -141.711 -110.883 -138.132 -4610.26 28.0389 -110.249 29.4287 -4275.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 2515.7821 3598.3452 5632.9929 10.3853 -89074.9141 1792.7936 0.0000 0.0000 0.0000 -75524.6150 0.0000 -75524.6150 -75524.6150 0.0000 -4499.7053 -4487.9629 329585.6008 -4499.7053 -4487.9629 PRESSURE: 1231 -4575.12 -137.966 -105.186 -137.966 -4609.16 25.4754 -105.186 25.4754 -4264.05 GPRESSURE: 1231 -4582.4 -138.551 -108.666 -136.556 -4603.58 28.5769 -106.09 29.6185 -4269.84 ENERGY: 1231 2515.5419 3598.5668 5632.8369 10.2509 -89074.7564 1791.5555 0.0000 0.0000 0.0000 -75526.0044 0.0000 -75526.0044 -75526.0044 0.0000 -4482.7786 -4485.2746 329585.6008 -4482.7786 -4485.2746 PRESSURE: 1232 -4552.17 -128.376 -94.8297 -128.376 -4574 24.0673 -94.8297 24.0673 -4236.23 GPRESSURE: 1232 -4591.88 -132.086 -104.548 -133.263 -4591.38 29.3438 -98.047 29.7325 -4259.01 ENERGY: 1232 2524.7383 3603.0098 5632.7806 10.2846 -89074.5627 1789.9870 0.0000 0.0000 0.0000 -75513.7624 0.0000 -75513.7624 -75513.7624 0.0000 -4454.1342 -4480.7541 329585.6008 -4454.1342 -4480.7541 LINE MINIMIZER BRACKET: DX 0.000668404 0.00133681 DU -1.38946 12.2421 DUDX -5878.52 1645.78 16713.2 PRESSURE: 1233 -4578.09 -139.027 -106.367 -139.027 -4613.54 25.6486 -106.367 25.6486 -4267.49 GPRESSURE: 1233 -4581.43 -139.262 -109.166 -136.918 -4605.05 28.5083 -107.018 29.6253 -4271.06 ENERGY: 1233 2515.3177 3598.4031 5632.8640 10.2719 -89074.7904 1791.8030 0.0000 0.0000 0.0000 -75526.1308 0.0000 -75526.1308 -75526.1308 0.0000 -4486.3720 -4485.8470 329585.6008 -4486.3720 -4485.8470 LINE MINIMIZER BRACKET: DX 0.00052073 0.000147675 DU -1.51581 0.126349 DUDX -5878.52 -17.0933 1645.78 PRESSURE: 1234 -4577.8 -138.916 -106.241 -138.916 -4613.1 25.6301 -106.241 25.6301 -4267.15 GPRESSURE: 1234 -4581.54 -139.185 -109.109 -136.876 -4604.91 28.5134 -106.918 29.6238 -4270.94 ENERGY: 1234 2515.3330 3598.4165 5632.8611 10.2696 -89074.7931 1791.7776 0.0000 0.0000 0.0000 -75526.1353 0.0000 -75526.1353 -75526.1353 0.0000 -4486.0161 -4485.7962 329585.6008 -4486.0161 -4485.7962 LINE MINIMIZER BRACKET: DX 1.47675e-05 0.000132907 DU -0.00452434 0.130874 DUDX -17.0933 149.185 1645.78 PRESSURE: 1235 -4577.85 -138.935 -106.263 -138.935 -4613.17 25.6333 -106.263 25.6333 -4267.2 GPRESSURE: 1235 -4581.52 -139.199 -109.119 -136.884 -4604.94 28.5127 -106.935 29.6245 -4270.96 ENERGY: 1235 2515.3304 3598.4142 5632.8616 10.2700 -89074.7930 1791.7818 0.0000 0.0000 0.0000 -75526.1351 0.0000 -75526.1351 -75526.1351 0.0000 -4486.0748 -4485.8049 329585.6008 -4486.0748 -4485.8049 LINE MINIMIZER BRACKET: DX 2.41802e-06 0.000132907 DU -0.000189975 0.130874 DUDX 121.95 149.185 1645.78 PRESSURE: 1236 -4577.8 -138.916 -106.241 -138.916 -4613.1 25.6301 -106.241 25.6301 -4267.15 GPRESSURE: 1236 -4581.54 -139.185 -109.109 -136.876 -4604.91 28.5134 -106.918 29.6238 -4270.94 ENERGY: 1236 2515.3330 3598.4165 5632.8611 10.2696 -89074.7931 1791.7776 0.0000 0.0000 0.0000 -75526.1353 0.0000 -75526.1353 -75526.1353 0.0000 -4486.0161 -4485.7962 329585.6008 -4486.0161 -4485.7962 LINE MINIMIZER REDUCING GRADIENT FROM 15534.1 TO 15.5341 PRESSURE: 1237 -4560.19 -142.535 -107.982 -142.535 -4602.3 26.5333 -107.982 26.5333 -4265.32 GPRESSURE: 1237 -4574.68 -141.905 -111.663 -140.49 -4605.35 28.6436 -108.837 28.1798 -4270.87 ENERGY: 1237 2514.8851 3598.2893 5632.7155 10.1974 -89079.1164 1790.5825 0.0000 0.0000 0.0000 -75532.4466 0.0000 -75532.4466 -75532.4466 0.0000 -4475.9370 -4483.6310 329585.6008 -4475.9370 -4483.6310 PRESSURE: 1238 -4544.53 -146.293 -109.773 -146.293 -4593.32 27.5017 -109.773 27.5017 -4265.3 GPRESSURE: 1238 -4568.11 -144.729 -114.298 -144.214 -4605.95 28.8109 -110.814 26.7642 -4270.94 ENERGY: 1238 2518.1050 3599.5750 5632.6526 10.1829 -89083.4354 1789.7364 0.0000 0.0000 0.0000 -75533.1835 0.0000 -75533.1835 -75533.1835 0.0000 -4467.7159 -4481.6688 329585.6008 -4467.7159 -4481.6688 PRESSURE: 1239 -4519.16 -153.947 -113.557 -153.947 -4580.82 29.5777 -113.557 29.5777 -4270.98 GPRESSURE: 1239 -4555.96 -150.415 -119.825 -151.734 -4607.7 29.2001 -114.982 23.9762 -4271.81 ENERGY: 1239 2535.5440 3606.3887 5632.7746 10.3269 -89092.1926 1789.1028 0.0000 0.0000 0.0000 -75518.0556 0.0000 -75518.0556 -75518.0556 0.0000 -4456.9876 -4478.4903 329585.6008 -4456.9876 -4478.4903 LINE MINIMIZER BRACKET: DX 0.000582865 0.00116573 DU -0.736923 15.128 DUDX -6037.32 3460.06 22470 PRESSURE: 1240 -4550 -144.908 -109.096 -144.908 -4596.38 27.1478 -109.096 27.1478 -4265.09 GPRESSURE: 1240 -4570.44 -143.689 -113.31 -142.844 -4605.69 28.7533 -110.066 27.2857 -4270.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 2516.5004 3598.9401 5632.6660 10.1815 -89081.8336 1790.0055 0.0000 0.0000 0.0000 -75533.5400 0.0000 -75533.5400 -75533.5400 0.0000 -4470.4867 -4482.3388 329585.6008 -4470.4867 -4482.3388 LINE MINIMIZER BRACKET: DX 0.000369424 0.000213441 DU -1.09334 0.356421 DUDX -6037.32 -18.2705 3460.06 PRESSURE: 1241 -4549.43 -145.045 -109.16 -145.045 -4596.06 27.1756 -109.16 27.1756 -4265.1 GPRESSURE: 1241 -4570.19 -143.792 -113.405 -142.981 -4605.72 28.7518 -110.137 27.2259 -4270.89 ENERGY: 1241 2516.6387 3598.9951 5632.6642 10.1813 -89081.9904 1789.9765 0.0000 0.0000 0.0000 -75533.5346 0.0000 -75533.5346 -75533.5346 0.0000 -4470.1943 -4482.2669 329585.6008 -4470.1943 -4482.2669 LINE MINIMIZER BRACKET: DX 0.000369424 2.13441e-05 DU -1.09334 0.00535066 DUDX -6037.32 -18.2705 329.536 PRESSURE: 1242 -4549.94 -144.923 -109.099 -144.923 -4596.34 27.1519 -109.099 27.1519 -4265.08 GPRESSURE: 1242 -4570.41 -143.701 -113.317 -142.859 -4605.69 28.7545 -110.07 27.281 -4270.88 ENERGY: 1242 2516.5140 3598.9455 5632.6658 10.1815 -89081.8466 1790.0026 0.0000 0.0000 0.0000 -75533.5372 0.0000 -75533.5372 -75533.5372 0.0000 -4470.4542 -4482.3287 329585.6008 -4470.4542 -4482.3287 LINE MINIMIZER BRACKET: DX 0.000369424 2.13441e-06 DU -1.09334 0.00279529 DUDX -6037.32 -18.2705 16.5101 PRESSURE: 1243 -4549.99 -144.909 -109.096 -144.909 -4596.37 27.1478 -109.096 27.1478 -4265.09 GPRESSURE: 1243 -4570.43 -143.691 -113.31 -142.846 -4605.69 28.7531 -110.065 27.2848 -4270.89 ENERGY: 1243 2516.5017 3598.9407 5632.6660 10.1815 -89081.8346 1790.0052 0.0000 0.0000 0.0000 -75533.5394 0.0000 -75533.5394 -75533.5394 0.0000 -4470.4831 -4482.3375 329585.6008 -4470.4831 -4482.3375 LINE MINIMIZER BRACKET: DX 0.000369424 2.13441e-07 DU -1.09334 0.000525028 DUDX -6037.32 -18.2705 -14.7915 PRESSURE: 1244 -4550 -144.908 -109.096 -144.908 -4596.38 27.1478 -109.096 27.1478 -4265.09 GPRESSURE: 1244 -4570.44 -143.689 -113.31 -142.844 -4605.69 28.7533 -110.066 27.2857 -4270.89 ENERGY: 1244 2516.5004 3598.9401 5632.6660 10.1815 -89081.8336 1790.0055 0.0000 0.0000 0.0000 -75533.5400 0.0000 -75533.5400 -75533.5400 0.0000 -4470.4867 -4482.3388 329585.6008 -4470.4867 -4482.3388 LINE MINIMIZER REDUCING GRADIENT FROM 13498.7 TO 13.4987 PRESSURE: 1245 -4544.91 -145.825 -108.612 -145.825 -4588.56 24.6205 -108.612 24.6205 -4266.4 GPRESSURE: 1245 -4564.26 -142.254 -113.413 -141.72 -4601.35 24.9303 -109.824 21.7511 -4268.86 ENERGY: 1245 2516.9074 3599.0330 5632.4773 10.1781 -89086.5607 1788.2447 0.0000 0.0000 0.0000 -75539.7202 0.0000 -75539.7202 -75539.7202 0.0000 -4466.6234 -4478.1557 329585.6008 -4466.6234 -4478.1557 PRESSURE: 1246 -4541.21 -146.907 -108.124 -146.907 -4582.3 22.1273 -108.124 22.1273 -4269.26 GPRESSURE: 1246 -4557.99 -140.954 -113.553 -140.728 -4597.01 21.1736 -109.618 16.2743 -4266.94 ENERGY: 1246 2520.1360 3600.1318 5632.3369 10.1899 -89091.2331 1786.7701 0.0000 0.0000 0.0000 -75541.6684 0.0000 -75541.6684 -75541.6684 0.0000 -4464.2571 -4473.9790 329585.6008 -4464.2571 -4473.9790 PRESSURE: 1247 -4538.8 -149.222 -107.004 -149.222 -4575.04 17.1362 -107.004 17.1362 -4279.76 GPRESSURE: 1247 -4546.01 -138.446 -113.806 -138.783 -4588.91 13.7543 -109.2 5.39639 -4263.59 ENERGY: 1247 2535.0404 3605.3624 5632.2013 10.2589 -89100.8565 1784.6803 0.0000 0.0000 0.0000 -75533.3132 0.0000 -75533.3132 -75533.3132 0.0000 -4464.5318 -4466.1702 329585.6008 -4464.5318 -4466.1702 LINE MINIMIZER BRACKET: DX 0.000609047 0.00121809 DU -1.94815 8.35514 DUDX -6697.68 100.745 13696.6 PRESSURE: 1248 -4541.5 -146.806 -108.177 -146.806 -4582.86 22.3914 -108.177 22.3914 -4268.89 GPRESSURE: 1248 -4558.6 -141.092 -113.541 -140.837 -4597.45 21.5641 -109.64 16.8363 -4267.11 ENERGY: 1248 2519.6863 3599.9766 5632.3487 10.1881 -89090.7609 1786.9047 0.0000 0.0000 0.0000 -75541.6565 0.0000 -75541.6565 -75541.6565 0.0000 -4464.4176 -4474.3874 329585.6008 -4464.4176 -4474.3874 LINE MINIMIZER BRACKET: DX 6.09047e-05 0.00121809 DU -0.0118352 8.35514 DUDX -579.022 100.745 13696.6 PRESSURE: 1249 -4541.25 -146.886 -108.131 -146.886 -4582.39 22.171 -108.131 22.171 -4269.19 GPRESSURE: 1249 -4558.09 -140.974 -113.549 -140.743 -4597.09 21.2396 -109.62 16.3685 -4266.96 ENERGY: 1249 2520.0572 3600.1046 5632.3389 10.1896 -89091.1498 1786.7929 0.0000 0.0000 0.0000 -75541.6666 0.0000 -75541.6666 -75541.6666 0.0000 -4464.2802 -4474.0455 329585.6008 -4464.2802 -4474.0455 LINE MINIMIZER BRACKET: DX 1.03973e-05 0.00121809 DU -0.00178086 8.35514 DUDX -15.3004 100.745 13696.6 PRESSURE: 1250 -4541.22 -146.907 -108.122 -146.907 -4582.32 22.1376 -108.122 22.1376 -4269.25 GPRESSURE: 1250 -4558.01 -140.961 -113.55 -140.735 -4597.03 21.1877 -109.616 16.2943 -4266.94 TIMING: 1250 CPU: 516.522, 0.383312/step Wall: 516.522, 0.383312/step, 0.292808 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250 2520.1214 3600.1268 5632.3373 10.1899 -89091.2207 1786.7743 0.0000 0.0000 0.0000 -75541.6712 0.0000 -75541.6712 -75541.6712 0.0000 -4464.2649 -4473.9950 329585.6008 -4464.2649 -4473.9950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 LINE MINIMIZER BRACKET: DX 8.472e-06 1.92533e-06 DU -0.00457647 0.00279561 DUDX -15.3004 79.2562 100.745 WRITING COORDINATES TO DCD FILE AT STEP 1250 WRITING COORDINATES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART COORDINATES The last position output (seq=1250) takes 0.037 seconds, 2570.734 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1250) takes 0.004 seconds, 2570.734 MB of memory in use PRESSURE: 1251 -4541.22 -146.904 -108.126 -146.904 -4582.33 22.1366 -108.126 22.1366 -4269.24 GPRESSURE: 1251 -4558.01 -140.962 -113.552 -140.735 -4597.04 21.1888 -109.619 16.2974 -4266.95 ENERGY: 1251 2520.1149 3600.1245 5632.3374 10.1898 -89091.2124 1786.7762 0.0000 0.0000 0.0000 -75541.6695 0.0000 -75541.6695 -75541.6695 0.0000 -4464.2649 -4473.9985 329585.6008 -4464.2649 -4473.9985 LINE MINIMIZER BRACKET: DX 8.472e-07 1.92533e-06 DU -0.00166474 0.00279561 DUDX 69.7946 79.2562 100.745 PRESSURE: 1252 -4541.22 -146.907 -108.122 -146.907 -4582.32 22.1376 -108.122 22.1376 -4269.25 GPRESSURE: 1252 -4558.01 -140.961 -113.55 -140.735 -4597.03 21.1877 -109.616 16.2943 -4266.94 ENERGY: 1252 2520.1214 3600.1268 5632.3373 10.1899 -89091.2207 1786.7743 0.0000 0.0000 0.0000 -75541.6712 0.0000 -75541.6712 -75541.6712 0.0000 -4464.2649 -4473.9950 329585.6008 -4464.2649 -4473.9950 LINE MINIMIZER REDUCING GRADIENT FROM 12760.7 TO 12.7607 PRESSURE: 1253 -4542.28 -148.127 -107.739 -148.127 -4579.67 26.4972 -107.739 26.4972 -4264.71 GPRESSURE: 1253 -4562.83 -144.001 -113.305 -143.201 -4599.06 24.2063 -109.492 19.1676 -4269.05 ENERGY: 1253 2517.5904 3599.0875 5632.1235 10.1487 -89091.6110 1785.2246 0.0000 0.0000 0.0000 -75547.4362 0.0000 -75547.4362 -75547.4362 0.0000 -4462.2207 -4476.9762 329585.6008 -4462.2207 -4476.9762 PRESSURE: 1254 -4544.78 -149.377 -107.358 -149.377 -4578.42 30.8413 -107.358 30.8413 -4261.51 GPRESSURE: 1254 -4567.73 -147.047 -113.08 -145.676 -4601.15 27.2271 -109.377 22.0399 -4271.14 ENERGY: 1254 2517.4614 3598.9338 5631.9599 10.1810 -89091.9945 1783.9313 0.0000 0.0000 0.0000 -75549.5270 0.0000 -75549.5270 -75549.5270 0.0000 -4461.5718 -4480.0080 329585.6008 -4461.5718 -4480.0080 PRESSURE: 1255 -4554.42 -152.073 -106.646 -152.073 -4580.32 39.4721 -106.646 39.4721 -4259.64 GPRESSURE: 1255 -4578.11 -153.248 -112.703 -150.729 -4605.65 33.2564 -109.222 27.7717 -4275.93 ENERGY: 1255 2524.4030 3601.2830 5631.7842 10.4648 -89093.0290 1782.1174 0.0000 0.0000 0.0000 -75542.9767 0.0000 -75542.9767 -75542.9767 0.0000 -4464.7933 -4486.5637 329585.6008 -4464.7933 -4486.5637 LINE MINIMIZER BRACKET: DX 0.000590624 0.00118125 DU -2.09079 6.55035 DUDX -6633.17 -508.36 11736.5 PRESSURE: 1256 -4545.48 -149.614 -107.277 -149.614 -4578.37 31.7027 -107.277 31.7027 -4261.1 GPRESSURE: 1256 -4568.75 -147.638 -113.031 -146.153 -4601.6 27.8264 -109.352 22.608 -4271.64 ENERGY: 1256 2517.7237 3599.0093 5631.9333 10.1962 -89092.1049 1783.7035 0.0000 0.0000 0.0000 -75549.5389 0.0000 -75549.5389 -75549.5389 0.0000 -4461.6499 -4480.6609 329585.6008 -4461.6499 -4480.6609 LINE MINIMIZER BRACKET: DX 0.000118125 0.00106312 DU -0.0118625 6.56221 DUDX -508.36 716.51 11736.5 PRESSURE: 1257 -4545.15 -149.512 -107.304 -149.512 -4578.37 31.3226 -107.304 31.3226 -4261.28 GPRESSURE: 1257 -4568.29 -147.38 -113.044 -145.945 -4601.38 27.561 -109.353 22.3563 -4271.43 ENERGY: 1257 2517.5969 3598.9718 5631.9447 10.1892 -89092.0508 1783.8022 0.0000 0.0000 0.0000 -75549.5460 0.0000 -75549.5460 -75549.5460 0.0000 -4461.6021 -4480.3679 329585.6008 -4461.6021 -4480.3679 LINE MINIMIZER BRACKET: DX 6.63228e-05 5.1802e-05 DU -0.0189776 0.00711502 DUDX -508.36 179.351 716.51 PRESSURE: 1258 -4545.08 -149.476 -107.312 -149.476 -4578.37 31.242 -107.312 31.242 -4261.32 GPRESSURE: 1258 -4568.18 -147.306 -113.049 -145.883 -4601.32 27.5087 -109.355 22.3074 -4271.37 ENERGY: 1258 2517.5684 3598.9636 5631.9476 10.1875 -89092.0342 1783.8268 0.0000 0.0000 0.0000 -75549.5402 0.0000 -75549.5402 -75549.5402 0.0000 -4461.5881 -4480.2918 329585.6008 -4461.5881 -4480.2918 LINE MINIMIZER BRACKET: DX 1.27769e-05 5.1802e-05 DU -0.0058321 0.00711502 DUDX 46.9079 179.351 716.51 PRESSURE: 1259 -4545.15 -149.512 -107.304 -149.512 -4578.37 31.3226 -107.304 31.3226 -4261.28 GPRESSURE: 1259 -4568.29 -147.38 -113.044 -145.945 -4601.38 27.561 -109.353 22.3563 -4271.43 ENERGY: 1259 2517.5969 3598.9718 5631.9447 10.1892 -89092.0508 1783.8022 0.0000 0.0000 0.0000 -75549.5460 0.0000 -75549.5460 -75549.5460 0.0000 -4461.6021 -4480.3679 329585.6008 -4461.6021 -4480.3679 LINE MINIMIZER REDUCING GRADIENT FROM 14466.6 TO 14.4666 PRESSURE: 1260 -4553.64 -147.491 -107.793 -147.491 -4587.9 28.9372 -107.793 28.9372 -4262.66 GPRESSURE: 1260 -4575.75 -147.341 -111.708 -144.123 -4610.12 26.0021 -108.237 20.9511 -4276.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 2515.0526 3597.6636 5631.6391 10.2329 -89091.6782 1782.1294 0.0000 0.0000 0.0000 -75554.9606 0.0000 -75554.9606 -75554.9606 0.0000 -4468.0651 -4487.5387 329585.6008 -4468.0651 -4487.5387 PRESSURE: 1261 -4563.84 -145.523 -108.271 -145.523 -4599.2 26.5891 -108.271 26.5891 -4265.86 GPRESSURE: 1261 -4583.47 -147.348 -110.404 -142.346 -4619.17 24.5036 -107.154 19.6176 -4282.42 ENERGY: 1261 2515.7512 3597.3579 5631.3867 10.3430 -89091.4431 1780.7366 0.0000 0.0000 0.0000 -75555.8676 0.0000 -75555.8676 -75555.8676 0.0000 -4476.3001 -4495.0176 329585.6008 -4476.3001 -4495.0176 PRESSURE: 1262 -4589.12 -141.754 -109.064 -141.754 -4626.18 21.7332 -109.064 21.7332 -4277.34 GPRESSURE: 1262 -4599.39 -147.497 -107.758 -138.932 -4637.25 21.4542 -104.936 16.9071 -4294.47 ENERGY: 1262 2526.8783 3599.7584 5631.0451 10.7560 -89090.9310 1778.7927 0.0000 0.0000 0.0000 -75543.7004 0.0000 -75543.7004 -75543.7004 0.0000 -4497.5500 -4510.3680 329585.6008 -4497.5500 -4510.3680 LINE MINIMIZER BRACKET: DX 0.000531993 0.00106399 DU -0.907055 12.1672 DUDX -5857.05 2752.73 19981.5 PRESSURE: 1263 -4560.53 -146.154 -108.149 -146.154 -4595.54 27.307 -108.149 27.307 -4264.66 GPRESSURE: 1263 -4581.09 -147.371 -110.826 -142.919 -4616.36 24.9554 -107.51 20.0177 -4280.61 ENERGY: 1263 2515.1895 3597.3453 5631.4589 10.3020 -89091.5106 1781.1367 0.0000 0.0000 0.0000 -75556.0782 0.0000 -75556.0782 -75556.0782 0.0000 -4473.5797 -4492.6863 329585.6008 -4473.5797 -4492.6863 LINE MINIMIZER BRACKET: DX 0.000367736 0.000164257 DU -1.11763 0.210574 DUDX -5857.05 94.3596 2752.73 PRESSURE: 1264 -4559.83 -146.303 -108.124 -146.303 -4594.73 27.4653 -108.124 27.4653 -4264.41 GPRESSURE: 1264 -4580.57 -147.383 -110.922 -143.054 -4615.72 25.0544 -107.593 20.1051 -4280.2 ENERGY: 1264 2515.1061 3597.3556 5631.4758 10.2937 -89091.5241 1781.2300 0.0000 0.0000 0.0000 -75556.0630 0.0000 -75556.0630 -75556.0630 0.0000 -4472.9898 -4492.1646 329585.6008 -4472.9898 -4492.1646 LINE MINIMIZER BRACKET: DX 3.67736e-05 0.000164257 DU -0.0151506 0.210574 DUDX -500.93 94.3596 2752.73 PRESSURE: 1265 -4560.46 -146.167 -108.145 -146.167 -4595.46 27.3204 -108.145 27.3204 -4264.63 GPRESSURE: 1265 -4581.03 -147.37 -110.835 -142.93 -4616.3 24.9628 -107.518 20.0237 -4280.56 ENERGY: 1265 2515.1805 3597.3461 5631.4606 10.3011 -89091.5085 1781.1460 0.0000 0.0000 0.0000 -75556.0742 0.0000 -75556.0742 -75556.0742 0.0000 -4473.5163 -4492.6301 329585.6008 -4473.5163 -4492.6301 LINE MINIMIZER BRACKET: DX 3.67736e-06 0.000164257 DU -0.00398215 0.210574 DUDX 34.8314 94.3596 2752.73 PRESSURE: 1266 -4560.53 -146.154 -108.149 -146.154 -4595.54 27.307 -108.149 27.307 -4264.66 GPRESSURE: 1266 -4581.09 -147.371 -110.826 -142.919 -4616.36 24.9554 -107.51 20.0177 -4280.61 ENERGY: 1266 2515.1895 3597.3453 5631.4589 10.3020 -89091.5106 1781.1367 0.0000 0.0000 0.0000 -75556.0782 0.0000 -75556.0782 -75556.0782 0.0000 -4473.5797 -4492.6863 329585.6008 -4473.5797 -4492.6863 LINE MINIMIZER REDUCING GRADIENT FROM 12866.9 TO 12.8669 PRESSURE: 1267 -4585.58 -141.528 -104.843 -141.528 -4619.03 22.4169 -104.843 22.4169 -4280.81 GPRESSURE: 1267 -4592.53 -142.719 -106.921 -136.791 -4627.42 22.7653 -103.551 17.7583 -4288.6 ENERGY: 1267 2515.1006 3596.6743 5631.0698 10.3009 -89094.3576 1779.6137 0.0000 0.0000 0.0000 -75561.5983 0.0000 -75561.5983 -75561.5983 0.0000 -4495.1390 -4502.8503 329585.6008 -4495.1390 -4502.8503 PRESSURE: 1268 -4611.79 -137.003 -101.553 -137.003 -4643.94 17.455 -101.553 17.455 -4298.21 GPRESSURE: 1268 -4603.89 -138.141 -103.089 -130.734 -4638.57 20.5024 -99.6622 15.4187 -4296.6 ENERGY: 1268 2517.0734 3596.9028 5630.7267 10.3178 -89097.1823 1778.3280 0.0000 0.0000 0.0000 -75563.8337 0.0000 -75563.8337 -75563.8337 0.0000 -4517.9780 -4513.0219 329585.6008 -4517.9780 -4513.0219 PRESSURE: 1269 -4668.15 -127.943 -95.031 -127.943 -4698.17 7.56345 -95.031 7.56345 -4337.26 GPRESSURE: 1269 -4626.75 -128.901 -95.6406 -118.505 -4661.32 16.0028 -92.1157 10.7357 -4313.15 ENERGY: 1269 2527.2141 3600.0590 5630.1782 10.4050 -89103.0739 1776.4690 0.0000 0.0000 0.0000 -75558.7486 0.0000 -75558.7486 -75558.7486 0.0000 -4567.8591 -4533.7431 329585.6008 -4567.8591 -4533.7431 LINE MINIMIZER BRACKET: DX 0.000550884 0.00110177 DU -2.23532 5.0851 DUDX -7049.68 -1227.89 10431.1 PRESSURE: 1270 -4617.49 -136.047 -100.853 -136.047 -4649.35 16.4192 -100.853 16.4192 -4302.07 GPRESSURE: 1270 -4606.31 -137.17 -102.279 -129.45 -4640.93 20.0344 -98.8429 14.9336 -4298.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 2517.7503 3597.0652 5630.6604 10.3236 -89097.7997 1778.0880 0.0000 0.0000 0.0000 -75563.9122 0.0000 -75563.9122 -75563.9122 0.0000 -4522.9714 -4515.1918 329585.6008 -4522.9714 -4515.1918 LINE MINIMIZER BRACKET: DX 0.000115761 0.000986007 DU -0.0785593 5.16366 DUDX -1227.89 -3.96619 10431.1 LINE MINIMIZER REDUCING GRADIENT FROM 11244.9 TO 11.2449 PRESSURE: 1271 -4636.21 -136.011 -102.884 -136.011 -4670.63 23.7573 -102.884 23.7573 -4310.3 GPRESSURE: 1271 -4611.21 -137.002 -104.149 -129.714 -4649.06 28.5217 -101.338 23.1877 -4297.87 ENERGY: 1271 2518.0668 3596.4777 5630.5187 10.3179 -89101.5816 1777.4397 0.0000 0.0000 0.0000 -75568.7608 0.0000 -75568.7608 -75568.7608 0.0000 -4539.0460 -4519.3791 329585.6008 -4539.0460 -4519.3791 PRESSURE: 1272 -4655.99 -135.956 -104.884 -135.956 -4692.95 31.0172 -104.884 31.0172 -4319.8 GPRESSURE: 1272 -4616.11 -136.809 -106 -129.951 -4657.24 36.9625 -103.828 31.3875 -4297.62 ENERGY: 1272 2520.4574 3596.5741 5630.4226 10.3424 -89105.3674 1776.9757 0.0000 0.0000 0.0000 -75570.5952 0.0000 -75570.5952 -75570.5952 0.0000 -4556.2482 -4523.6557 329585.6008 -4556.2482 -4523.6557 PRESSURE: 1273 -4699.33 -135.735 -108.87 -135.735 -4741.17 45.3279 -108.87 45.3279 -4342.32 GPRESSURE: 1273 -4626.48 -136.314 -109.717 -130.298 -4674.13 53.6952 -108.855 47.6603 -4297.52 ENERGY: 1273 2531.4740 3598.8123 5630.3666 10.4817 -89113.1531 1776.6030 0.0000 0.0000 0.0000 -75565.4156 0.0000 -75565.4156 -75565.4156 0.0000 -4594.2721 -4532.7090 329585.6008 -4594.2721 -4532.7090 LINE MINIMIZER BRACKET: DX 0.000563688 0.00112738 DU -1.83443 5.17961 DUDX -5969.05 -690.346 9879.92 PRESSURE: 1274 -4660.15 -135.921 -105.272 -135.921 -4697.59 32.4541 -105.272 32.4541 -4321.83 GPRESSURE: 1274 -4617.16 -136.748 -106.359 -129.973 -4658.92 38.6372 -104.314 33.0164 -4297.58 ENERGY: 1274 2521.1847 3596.6753 5630.4088 10.3509 -89106.1518 1776.9051 0.0000 0.0000 0.0000 -75570.6270 0.0000 -75570.6270 -75570.6270 0.0000 -4559.8554 -4524.5524 329585.6008 -4559.8554 -4524.5524 LINE MINIMIZER BRACKET: DX 0.000112738 0.00101464 DU -0.0317718 5.21138 DUDX -690.346 365.93 9879.92 PRESSURE: 1275 -4658.98 -135.94 -105.159 -135.94 -4696.27 32.0459 -105.159 32.0459 -4321.25 GPRESSURE: 1275 -4616.87 -136.774 -106.253 -129.976 -4658.45 38.1619 -104.173 32.554 -4297.59 ENERGY: 1275 2520.9709 3596.6439 5630.4125 10.3484 -89105.9339 1776.9243 0.0000 0.0000 0.0000 -75570.6339 0.0000 -75570.6339 -75570.6339 0.0000 -4558.8362 -4524.3029 329585.6008 -4558.8362 -4524.3029 LINE MINIMIZER BRACKET: DX 8.08935e-05 3.1844e-05 DU -0.0386745 0.00690261 DUDX -690.346 67.62 365.93 PRESSURE: 1276 -4658.68 -135.93 -105.131 -135.93 -4695.94 31.9432 -105.131 31.9432 -4321.1 GPRESSURE: 1276 -4616.8 -136.766 -106.228 -129.962 -4658.32 38.0425 -104.138 32.4377 -4297.59 ENERGY: 1276 2520.9176 3596.6363 5630.4135 10.3477 -89105.8750 1776.9293 0.0000 0.0000 0.0000 -75570.6306 0.0000 -75570.6306 -75570.6306 0.0000 -4558.5737 -4524.2357 329585.6008 -4558.5737 -4524.2357 LINE MINIMIZER BRACKET: DX 8.08935e-06 3.1844e-05 DU -0.00334868 0.00690261 DUDX -8.12747 67.62 365.93 LINE MINIMIZER REDUCING GRADIENT FROM 10273.1 TO 10.2731 PRESSURE: 1277 -4655.78 -137.484 -105.16 -137.484 -4688.59 27.2611 -105.16 27.2611 -4320.16 GPRESSURE: 1277 -4618.95 -139.253 -105.104 -132.588 -4654.38 32.5725 -102.608 26.5492 -4302.25 ENERGY: 1277 2519.2236 3595.5617 5630.3195 10.3366 -89106.4543 1775.8116 0.0000 0.0000 0.0000 -75575.2013 0.0000 -75575.2013 -75575.2013 0.0000 -4554.8451 -4525.1923 329585.6008 -4554.8451 -4525.1923 PRESSURE: 1278 -4653.81 -139.009 -105.192 -139.009 -4682.18 22.5129 -105.192 22.5129 -4320.3 GPRESSURE: 1278 -4621.17 -141.706 -104.011 -135.187 -4650.48 27.0738 -101.111 20.6242 -4307.11 ENERGY: 1278 2519.1505 3595.0859 5630.2719 10.3720 -89107.0398 1774.8357 0.0000 0.0000 0.0000 -75577.3238 0.0000 -75577.3238 -75577.3238 0.0000 -4552.0952 -4526.2521 329585.6008 -4552.0952 -4526.2521 PRESSURE: 1279 -4652.83 -141.846 -105.105 -141.846 -4672.66 12.8854 -105.105 12.8854 -4323.72 GPRESSURE: 1279 -4626.01 -146.416 -101.769 -140.183 -4643.31 16.0509 -98.0515 8.75697 -4317.3 ENERGY: 1279 2523.8627 3595.9358 5630.3146 10.5856 -89108.4066 1773.3121 0.0000 0.0000 0.0000 -75574.3957 0.0000 -75574.3957 -75574.3957 0.0000 -4549.7365 -4528.8732 329585.6008 -4549.7365 -4528.8732 LINE MINIMIZER BRACKET: DX 0.000561639 0.00112328 DU -2.1226 2.92815 DUDX -5956.21 -1637.8 7008.29 PRESSURE: 1280 -4653.35 -139.574 -105.172 -139.574 -4680.04 20.6762 -105.172 20.6762 -4320.65 GPRESSURE: 1280 -4622.1 -142.632 -103.566 -136.168 -4649.07 24.9561 -100.507 18.3438 -4309.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 2519.5553 3595.0627 5630.2659 10.3983 -89107.3113 1774.4972 0.0000 0.0000 0.0000 -75577.5319 0.0000 -75577.5319 -75577.5319 0.0000 -4551.3471 -4526.7374 329585.6008 -4551.3471 -4526.7374 LINE MINIMIZER BRACKET: DX 0.000216712 0.000906566 DU -0.208032 3.13618 DUDX -1637.8 29.1121 7008.29 PRESSURE: 1281 -4653.4 -139.522 -105.171 -139.522 -4680.27 20.8659 -105.171 20.8659 -4320.63 GPRESSURE: 1281 -4622.02 -142.544 -103.607 -136.075 -4649.23 25.1732 -100.564 18.5773 -4308.86 ENERGY: 1281 2519.5040 3595.0610 5630.2662 10.3954 -89107.2970 1774.5301 0.0000 0.0000 0.0000 -75577.5404 0.0000 -75577.5404 -75577.5404 0.0000 -4551.4305 -4526.7033 329585.6008 -4551.4305 -4526.7033 LINE MINIMIZER BRACKET: DX 0.000195041 2.16712e-05 DU -0.216568 0.00853583 DUDX -1637.8 -137.569 29.1121 PRESSURE: 1282 -4653.39 -139.524 -105.171 -139.524 -4680.24 20.8384 -105.171 20.8384 -4320.63 GPRESSURE: 1282 -4622.02 -142.55 -103.601 -136.082 -4649.21 25.1426 -100.555 18.5441 -4308.89 ENERGY: 1282 2519.5105 3595.0612 5630.2661 10.3957 -89107.3001 1774.5258 0.0000 0.0000 0.0000 -75577.5408 0.0000 -75577.5408 -75577.5408 0.0000 -4551.4210 -4526.7093 329585.6008 -4551.4210 -4526.7093 LINE MINIMIZER BRACKET: DX 2.80487e-06 1.88663e-05 DU -0.000351213 0.00888705 DUDX -137.569 -115.989 29.1121 PRESSURE: 1283 -4653.39 -139.53 -105.168 -139.53 -4680.23 20.8208 -105.168 20.8208 -4320.64 GPRESSURE: 1283 -4622.03 -142.56 -103.596 -136.092 -4649.21 25.1225 -100.548 18.5226 -4308.91 ENERGY: 1283 2519.5149 3595.0613 5630.2661 10.3960 -89107.3050 1774.5229 0.0000 0.0000 0.0000 -75577.5437 0.0000 -75577.5437 -75577.5437 0.0000 -4551.4181 -4526.7167 329585.6008 -4551.4181 -4526.7167 LINE MINIMIZER BRACKET: DX 1.88663e-06 1.69797e-05 DU -0.00296231 0.0118494 DUDX -115.989 -101.49 29.1121 PRESSURE: 1284 -4653.38 -139.533 -105.167 -139.533 -4680.21 20.8061 -105.167 20.8061 -4320.64 GPRESSURE: 1284 -4622.04 -142.567 -103.592 -136.099 -4649.19 25.1053 -100.542 18.5045 -4308.92 ENERGY: 1284 2519.5189 3595.0614 5630.2661 10.3962 -89107.3040 1774.5203 0.0000 0.0000 0.0000 -75577.5411 0.0000 -75577.5411 -75577.5411 0.0000 -4551.4090 -4526.7169 329585.6008 -4551.4090 -4526.7169 LINE MINIMIZER BRACKET: DX 1.88663e-06 1.69797e-06 DU -0.00296231 0.00265008 DUDX -115.989 -101.49 -88.4254 PRESSURE: 1285 -4653.39 -139.53 -105.168 -139.53 -4680.23 20.8208 -105.168 20.8208 -4320.64 GPRESSURE: 1285 -4622.03 -142.56 -103.596 -136.092 -4649.21 25.1225 -100.548 18.5226 -4308.91 ENERGY: 1285 2519.5149 3595.0613 5630.2661 10.3960 -89107.3050 1774.5229 0.0000 0.0000 0.0000 -75577.5437 0.0000 -75577.5437 -75577.5437 0.0000 -4551.4181 -4526.7167 329585.6008 -4551.4181 -4526.7167 LINE MINIMIZER REDUCING GRADIENT FROM 12094.6 TO 12.0946 PRESSURE: 1286 -4630.24 -134.59 -103.752 -134.59 -4662.97 23.7795 -103.752 23.7795 -4313.16 GPRESSURE: 1286 -4612.26 -138.342 -102.517 -131.593 -4642.39 27.716 -99.7294 22.1476 -4307.75 ENERGY: 1286 2517.3926 3594.0784 5630.0766 10.4152 -89107.5583 1773.3236 0.0000 0.0000 0.0000 -75582.2718 0.0000 -75582.2718 -75582.2718 0.0000 -4535.4593 -4520.8028 329585.6008 -4535.4593 -4520.8028 PRESSURE: 1287 -4608.27 -129.656 -102.334 -129.656 -4646.89 26.5997 -102.334 26.5997 -4306.95 GPRESSURE: 1287 -4602.72 -134.107 -101.444 -127.082 -4635.8 30.1967 -98.9323 25.6719 -4306.94 ENERGY: 1287 2517.0154 3593.7908 5629.9266 10.4713 -89107.9190 1772.2786 0.0000 0.0000 0.0000 -75584.4362 0.0000 -75584.4362 -75584.4362 0.0000 -4520.7034 -4515.1536 329585.6008 -4520.7034 -4515.1536 PRESSURE: 1288 -4567.37 -119.708 -99.3869 -119.708 -4617.96 31.9896 -99.3869 31.9896 -4298.1 GPRESSURE: 1288 -4583.84 -125.498 -99.2498 -117.928 -4623.04 34.996 -97.2957 32.5604 -4306.13 ENERGY: 1288 2521.4936 3595.2962 5629.7449 10.6978 -89108.6928 1770.6561 0.0000 0.0000 0.0000 -75580.8042 0.0000 -75580.8042 -75580.8042 0.0000 -4494.4793 -4504.3381 329585.6008 -4494.4793 -4504.3381 LINE MINIMIZER BRACKET: DX 0.000500582 0.00100116 DU -2.16445 3.63205 DUDX -6817.92 -1542.32 9010.97 PRESSURE: 1289 -4601.87 -128.184 -101.913 -128.184 -4642.33 27.4366 -101.913 27.4366 -4305.31 GPRESSURE: 1289 -4599.85 -132.844 -101.133 -125.733 -4633.89 30.9393 -98.7012 26.7227 -4306.73 ENERGY: 1289 2517.2407 3593.8395 5629.8895 10.4953 -89108.0209 1771.9970 0.0000 0.0000 0.0000 -75584.5589 0.0000 -75584.5589 -75584.5589 0.0000 -4516.5032 -4513.4874 329585.6008 -4516.5032 -4513.4874 LINE MINIMIZER BRACKET: DX 0.00014933 0.000851835 DU -0.122695 3.75474 DUDX -1542.32 31.3793 9010.97 PRESSURE: 1290 -4602.51 -128.335 -101.962 -128.335 -4642.79 27.3572 -101.962 27.3572 -4305.47 GPRESSURE: 1290 -4600.13 -132.974 -101.171 -125.87 -4634.09 30.8696 -98.7304 26.6218 -4306.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 2517.2112 3593.8318 5629.8930 10.4928 -89108.0144 1772.0245 0.0000 0.0000 0.0000 -75584.5611 0.0000 -75584.5611 -75584.5611 0.0000 -4516.9233 -4513.6577 329585.6008 -4516.9233 -4513.6577 LINE MINIMIZER BRACKET: DX 0.000134397 1.4933e-05 DU -0.124851 0.00215594 DUDX -1542.32 -125.982 31.3793 PRESSURE: 1291 -4602.36 -128.296 -101.95 -128.296 -4642.69 27.3811 -101.95 27.3811 -4305.44 GPRESSURE: 1291 -4600.07 -132.94 -101.163 -125.834 -4634.05 30.8912 -98.7234 26.6508 -4306.75 ENERGY: 1291 2517.2179 3593.8336 5629.8922 10.4934 -89108.0183 1772.0181 0.0000 0.0000 0.0000 -75584.5632 0.0000 -75584.5632 -75584.5632 0.0000 -4516.8282 -4513.6209 329585.6008 -4516.8282 -4513.6209 LINE MINIMIZER BRACKET: DX 3.47928e-06 1.14537e-05 DU -0.00213729 0.00429323 DUDX -125.982 -89.3373 31.3793 PRESSURE: 1292 -4602.3 -128.287 -101.946 -128.287 -4642.65 27.3878 -101.946 27.3878 -4305.42 GPRESSURE: 1292 -4600.04 -132.932 -101.159 -125.826 -4634.03 30.8973 -98.7208 26.6592 -4306.75 ENERGY: 1292 2517.2201 3593.8341 5629.8919 10.4936 -89108.0156 1772.0160 0.0000 0.0000 0.0000 -75584.5599 0.0000 -75584.5599 -75584.5599 0.0000 -4516.7922 -4513.6041 329585.6008 -4516.7922 -4513.6041 LINE MINIMIZER BRACKET: DX 3.47928e-06 1.14537e-06 DU -0.00213729 0.00334552 DUDX -125.982 -89.3373 -77.2598 PRESSURE: 1293 -4602.36 -128.296 -101.95 -128.296 -4642.69 27.3811 -101.95 27.3811 -4305.44 GPRESSURE: 1293 -4600.07 -132.94 -101.163 -125.834 -4634.05 30.8912 -98.7234 26.6508 -4306.75 ENERGY: 1293 2517.2179 3593.8336 5629.8922 10.4934 -89108.0183 1772.0181 0.0000 0.0000 0.0000 -75584.5632 0.0000 -75584.5632 -75584.5632 0.0000 -4516.8282 -4513.6209 329585.6008 -4516.8282 -4513.6209 LINE MINIMIZER REDUCING GRADIENT FROM 14284.7 TO 14.2847 PRESSURE: 1294 -4594.45 -131.405 -104.88 -131.405 -4633.35 28.5769 -104.88 28.5769 -4298.23 GPRESSURE: 1294 -4600.86 -135.605 -104.919 -129.17 -4632.92 31.3943 -103.937 29.2228 -4300.47 ENERGY: 1294 2516.1505 3593.9706 5629.6692 10.5264 -89111.2828 1771.2472 0.0000 0.0000 0.0000 -75589.7190 0.0000 -75589.7190 -75589.7190 0.0000 -4508.6785 -4511.4172 329585.6008 -4508.6785 -4511.4172 PRESSURE: 1295 -4587.74 -134.588 -107.83 -134.588 -4625.14 29.78 -107.83 29.78 -4292.12 GPRESSURE: 1295 -4601.71 -138.323 -108.687 -132.547 -4631.83 31.9397 -109.156 31.838 -4294.2 ENERGY: 1295 2516.8895 3594.8338 5629.4793 10.5818 -89114.4894 1770.6482 0.0000 0.0000 0.0000 -75592.0569 0.0000 -75592.0569 -75592.0569 0.0000 -4501.6638 -4509.2454 329585.6008 -4501.6638 -4509.2454 PRESSURE: 1296 -4578.38 -140.971 -113.798 -140.971 -4612.37 32.0939 -113.798 32.0939 -4283.84 GPRESSURE: 1296 -4604.08 -143.719 -116.242 -139.259 -4630.03 33.0521 -119.627 37.1013 -4282.4 ENERGY: 1296 2523.7861 3598.7405 5629.1977 10.7601 -89121.1540 1769.9730 0.0000 0.0000 0.0000 -75588.6967 0.0000 -75588.6967 -75588.6967 0.0000 -4491.5308 -4505.5023 329585.6008 -4491.5308 -4505.5023 LINE MINIMIZER BRACKET: DX 0.000453036 0.000906073 DU -2.33792 3.36015 DUDX -8266.09 -2245.13 9811.63 PRESSURE: 1297 -4585.58 -135.791 -108.955 -135.791 -4622.34 30.2014 -108.955 30.2014 -4290.16 GPRESSURE: 1297 -4602.1 -139.348 -110.118 -133.818 -4631.44 32.1203 -111.135 32.8008 -4291.91 ENERGY: 1297 2517.6372 3595.3480 5629.4162 10.6085 -89115.7233 1770.4673 0.0000 0.0000 0.0000 -75592.2462 0.0000 -75592.2462 -75592.2462 0.0000 -4499.3594 -4508.4817 329585.6008 -4499.3594 -4508.4817 LINE MINIMIZER BRACKET: DX 0.000170842 0.000735231 DU -0.189315 3.54946 DUDX -2245.13 26.5674 9811.63 PRESSURE: 1298 -4585.78 -135.671 -108.841 -135.671 -4622.6 30.1541 -108.841 30.1541 -4290.36 GPRESSURE: 1298 -4602.06 -139.245 -109.974 -133.692 -4631.47 32.0984 -110.936 32.6985 -4292.14 ENERGY: 1298 2517.5509 3595.2919 5629.4223 10.6057 -89115.5983 1770.4843 0.0000 0.0000 0.0000 -75592.2434 0.0000 -75592.2434 -75592.2434 0.0000 -4499.5804 -4508.5560 329585.6008 -4499.5804 -4508.5560 LINE MINIMIZER BRACKET: DX 1.70842e-05 0.000735231 DU -0.00281989 3.54946 DUDX -200.621 26.5674 9811.63 PRESSURE: 1299 -4585.6 -135.778 -108.941 -135.778 -4622.37 30.1962 -108.941 30.1962 -4290.18 GPRESSURE: 1299 -4602.1 -139.337 -110.102 -133.805 -4631.44 32.1177 -111.113 32.7899 -4291.93 ENERGY: 1299 2517.6284 3595.3423 5629.4168 10.6082 -89115.7134 1770.4690 0.0000 0.0000 0.0000 -75592.2487 0.0000 -75592.2487 -75592.2487 0.0000 -4499.3845 -4508.4923 329585.6008 -4499.3845 -4508.4923 LINE MINIMIZER BRACKET: DX 1.53758e-05 1.70842e-06 DU -0.00535336 0.00253348 DUDX -200.621 3.83569 26.5674 LINE MINIMIZER REDUCING GRADIENT FROM 12893.3 TO 12.8933 PRESSURE: 1300 -4579.05 -135.392 -108.103 -135.392 -4613.99 28.9599 -108.103 28.9599 -4287.74 GPRESSURE: 1300 -4597.35 -138.163 -108.654 -133.804 -4628.22 28.1779 -110.608 29.8589 -4288.86 TIMING: 1300 CPU: 535.783, 0.385221/step Wall: 535.783, 0.385221/step, 0.288916 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300 2517.4516 3594.9112 5629.0914 10.5268 -89118.4354 1769.3648 0.0000 0.0000 0.0000 -75597.0895 0.0000 -75597.0895 -75597.0895 0.0000 -4493.5914 -4504.8121 329585.6008 -4493.5914 -4504.8121 PRESSURE: 1301 -4573.48 -135.004 -107.302 -135.004 -4606.54 27.6527 -107.302 27.6527 -4286.41 GPRESSURE: 1301 -4592.63 -136.985 -107.226 -133.794 -4624.93 24.191 -110.137 26.8861 -4285.91 ENERGY: 1301 2518.9625 3595.0480 5628.7934 10.4668 -89121.1107 1768.4090 0.0000 0.0000 0.0000 -75599.4311 0.0000 -75599.4311 -75599.4311 0.0000 -4488.8114 -4501.1573 329585.6008 -4488.8114 -4501.1573 PRESSURE: 1302 -4565.58 -134.422 -105.879 -134.422 -4595.22 24.8611 -105.879 24.8611 -4287.24 GPRESSURE: 1302 -4583.52 -134.819 -104.525 -133.936 -4618.9 16.1351 -109.342 20.8692 -4280.49 ENERGY: 1302 2527.0411 3597.0284 5628.2791 10.4100 -89126.6574 1766.9491 0.0000 0.0000 0.0000 -75596.9498 0.0000 -75596.9498 -75596.9498 0.0000 -4482.6790 -4494.3060 329585.6008 -4482.6790 -4494.3060 LINE MINIMIZER BRACKET: DX 0.000466777 0.000933554 DU -2.34156 2.48126 DUDX -7709.27 -2525.12 7848.96 PRESSURE: 1303 -4571.16 -134.834 -106.944 -134.834 -4603.33 26.9661 -106.944 26.9661 -4286.18 GPRESSURE: 1303 -4590.37 -136.431 -106.557 -133.803 -4623.38 22.2085 -109.935 25.4009 -4284.53 ENERGY: 1303 2520.3095 3595.3206 5628.6580 10.4453 -89122.4308 1767.9975 0.0000 0.0000 0.0000 -75599.6999 0.0000 -75599.6999 -75599.6999 0.0000 -4486.8886 -4499.4234 329585.6008 -4486.8886 -4499.4234 LINE MINIMIZER BRACKET: DX 0.000227411 0.000706143 DU -0.268769 2.75003 DUDX -2525.12 1.09187 7848.96 LINE MINIMIZER REDUCING GRADIENT FROM 13360.3 TO 13.3603 PRESSURE: 1304 -4575.73 -135.507 -109.193 -135.507 -4604.8 30.2085 -109.193 30.2085 -4286.72 GPRESSURE: 1304 -4597.3 -136.862 -107.292 -135.022 -4627.82 25.0532 -111.765 27.7917 -4286.38 ENERGY: 1304 2518.7058 3594.6154 5628.2738 10.3384 -89123.6170 1767.2018 0.0000 0.0000 0.0000 -75604.4818 0.0000 -75604.4818 -75604.4818 0.0000 -4489.0821 -4503.8367 329585.6008 -4489.0821 -4503.8367 PRESSURE: 1305 -4581.39 -136.178 -111.429 -136.178 -4607.34 33.3058 -111.429 33.3058 -4288.4 GPRESSURE: 1305 -4604.34 -137.258 -108.005 -136.2 -4632.36 27.7533 -113.59 30.0499 -4288.42 ENERGY: 1305 2518.7350 3594.4931 5627.9286 10.2697 -89124.8216 1766.5446 0.0000 0.0000 0.0000 -75606.8505 0.0000 -75606.8505 -75606.8505 0.0000 -4492.3759 -4508.3764 329585.6008 -4492.3759 -4508.3764 PRESSURE: 1306 -4596.14 -137.66 -115.923 -137.66 -4615.61 39.4607 -115.923 39.4607 -4295.36 GPRESSURE: 1306 -4618.89 -138.102 -109.456 -138.605 -4641.67 33.1092 -117.277 34.5505 -4293.25 ENERGY: 1306 2523.6968 3595.9962 5627.3559 10.2442 -89127.3818 1765.6540 0.0000 0.0000 0.0000 -75604.4346 0.0000 -75604.4346 -75604.4346 0.0000 -4502.3705 -4517.9375 329585.6008 -4502.3705 -4517.9375 LINE MINIMIZER BRACKET: DX 0.000445522 0.000891044 DU -2.36873 2.41587 DUDX -7984.93 -2605.3 8171 PRESSURE: 1307 -4584.59 -136.499 -112.499 -136.499 -4608.99 34.8252 -112.499 34.8252 -4289.69 GPRESSURE: 1307 -4607.87 -137.436 -108.329 -136.764 -4634.63 29.0746 -114.461 31.1628 -4289.54 ENERGY: 1307 2519.3458 3594.6459 5627.7737 10.2498 -89125.4457 1766.2738 0.0000 0.0000 0.0000 -75607.1567 0.0000 -75607.1567 -75607.1567 0.0000 -4494.4229 -4510.6786 329585.6008 -4494.4229 -4510.6786 LINE MINIMIZER BRACKET: DX 0.00021832 0.000672723 DU -0.306207 2.72208 DUDX -2605.3 32.6914 8171 PRESSURE: 1308 -4584.26 -136.481 -112.402 -136.481 -4608.81 34.6792 -112.402 34.6792 -4289.57 GPRESSURE: 1308 -4607.51 -137.433 -108.306 -136.721 -4634.4 28.9485 -114.384 31.0578 -4289.45 ENERGY: 1308 2519.2671 3594.6243 5627.7888 10.2514 -89125.3890 1766.2993 0.0000 0.0000 0.0000 -75607.1580 0.0000 -75607.1580 -75607.1580 0.0000 -4494.2132 -4510.4536 329585.6008 -4494.2132 -4510.4536 LINE MINIMIZER BRACKET: DX 0.000196488 2.1832e-05 DU -0.307542 0.00133515 DUDX -2605.3 -231.176 32.6914 PRESSURE: 1309 -4584.38 -136.495 -112.443 -136.495 -4608.88 34.7291 -112.443 34.7291 -4289.61 GPRESSURE: 1309 -4607.64 -137.442 -108.317 -136.745 -4634.49 28.9902 -114.417 31.0919 -4289.48 ENERGY: 1309 2519.2978 3594.6327 5627.7828 10.2507 -89125.4057 1766.2892 0.0000 0.0000 0.0000 -75607.1525 0.0000 -75607.1525 -75607.1525 0.0000 -4494.2891 -4510.5357 329585.6008 -4494.2891 -4510.5357 LINE MINIMIZER BRACKET: DX 0.000196488 8.63241e-06 DU -0.307542 0.00552712 DUDX -2605.3 -231.176 -126.842 PRESSURE: 1310 -4584.26 -136.481 -112.402 -136.481 -4608.81 34.6792 -112.402 34.6792 -4289.57 GPRESSURE: 1310 -4607.51 -137.433 -108.306 -136.721 -4634.4 28.9485 -114.384 31.0578 -4289.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 2519.2671 3594.6243 5627.7888 10.2514 -89125.3890 1766.2993 0.0000 0.0000 0.0000 -75607.1580 0.0000 -75607.1580 -75607.1580 0.0000 -4494.2132 -4510.4536 329585.6008 -4494.2132 -4510.4536 LINE MINIMIZER REDUCING GRADIENT FROM 13064 TO 13.064 PRESSURE: 1311 -4592.55 -134.937 -111.486 -134.937 -4614.96 31.2432 -111.486 31.2432 -4294.1 GPRESSURE: 1311 -4612.95 -135.459 -106.699 -136.213 -4635.99 28.0042 -113.845 28.989 -4295.5 ENERGY: 1311 2517.1248 3593.8790 5627.4682 10.1775 -89126.1714 1765.7470 0.0000 0.0000 0.0000 -75611.7750 0.0000 -75611.7750 -75611.7750 0.0000 -4500.5389 -4514.8133 329585.6008 -4500.5389 -4514.8133 PRESSURE: 1312 -4602.07 -133.455 -110.584 -133.455 -4622.26 27.7059 -110.584 27.7059 -4299.87 GPRESSURE: 1312 -4618.73 -133.521 -105.111 -135.736 -4637.8 26.9838 -113.332 26.841 -4301.89 ENERGY: 1312 2516.5504 3593.6995 5627.1811 10.1422 -89127.1097 1765.3229 0.0000 0.0000 0.0000 -75614.2136 0.0000 -75614.2136 -75614.2136 0.0000 -4508.0651 -4519.4735 329585.6008 -4508.0651 -4519.4735 PRESSURE: 1313 -4623.75 -130.545 -108.881 -130.545 -4640.06 20.6734 -108.881 20.6734 -4314.69 GPRESSURE: 1313 -4630.32 -129.617 -102.077 -134.743 -4641.82 25.0594 -112.44 22.6626 -4315.26 ENERGY: 1313 2520.1066 3595.0374 5626.7093 10.1854 -89128.9888 1764.8680 0.0000 0.0000 0.0000 -75612.0821 0.0000 -75612.0821 -75612.0821 0.0000 -4526.1652 -4529.1317 329585.6008 -4526.1652 -4529.1317 LINE MINIMIZER BRACKET: DX 0.00044403 0.000888059 DU -2.43865 2.13155 DUDX -7889.67 -2711.82 7661.98 PRESSURE: 1314 -4607.44 -132.669 -110.148 -132.669 -4626.56 25.8369 -110.148 25.8369 -4303.39 GPRESSURE: 1314 -4621.77 -132.482 -104.319 -135.473 -4638.81 26.4577 -113.107 25.7188 -4305.37 ENERGY: 1314 2516.8822 3593.8339 5627.0426 10.1389 -89127.6017 1765.1507 0.0000 0.0000 0.0000 -75614.5533 0.0000 -75614.5533 -75614.5533 0.0000 -4512.4633 -4521.9830 329585.6008 -4512.4633 -4521.9830 LINE MINIMIZER BRACKET: DX 0.000235547 0.000652512 DU -0.339668 2.47122 DUDX -2711.82 37.1622 7661.98 PRESSURE: 1315 -4606.9 -132.754 -110.189 -132.754 -4626.12 26.0203 -110.189 26.0203 -4303.01 GPRESSURE: 1315 -4621.47 -132.593 -104.395 -135.508 -4638.71 26.5063 -113.128 25.8285 -4305.01 ENERGY: 1315 2516.8292 3593.8133 5627.0561 10.1388 -89127.5529 1765.1663 0.0000 0.0000 0.0000 -75614.5494 0.0000 -75614.5494 -75614.5494 0.0000 -4512.0110 -4521.7312 329585.6008 -4512.0110 -4521.7312 LINE MINIMIZER BRACKET: DX 2.35547e-05 0.000652512 DU -0.00393765 2.47122 DUDX -237.783 37.1622 7661.98 PRESSURE: 1316 -4607.39 -132.68 -110.154 -132.68 -4626.52 25.8538 -110.154 25.8538 -4303.35 GPRESSURE: 1316 -4621.74 -132.495 -104.329 -135.479 -4638.8 26.4615 -113.112 25.7282 -4305.34 ENERGY: 1316 2516.8767 3593.8318 5627.0440 10.1389 -89127.5996 1765.1522 0.0000 0.0000 0.0000 -75614.5559 0.0000 -75614.5559 -75614.5559 0.0000 -4512.4211 -4521.9610 329585.6008 -4512.4211 -4521.9610 LINE MINIMIZER BRACKET: DX 2.11992e-05 2.35547e-06 DU -0.00656162 0.00262397 DUDX -237.783 9.67199 37.1622 LINE MINIMIZER REDUCING GRADIENT FROM 13844.9 TO 13.8449 PRESSURE: 1317 -4626.04 -135.905 -110.879 -135.905 -4643.28 24.2887 -110.879 24.2887 -4310.35 GPRESSURE: 1317 -4628.98 -135.169 -105.214 -138.741 -4643.62 25.7026 -114.007 24.5448 -4309.86 ENERGY: 1317 2516.4090 3593.3380 5626.7899 10.1510 -89130.6445 1764.7902 0.0000 0.0000 0.0000 -75619.1663 0.0000 -75619.1663 -75619.1663 0.0000 -4526.5559 -4527.4881 329585.6008 -4526.5559 -4527.4881 PRESSURE: 1318 -4645.84 -139.125 -111.653 -139.125 -4661.14 22.5948 -111.653 22.5948 -4318.59 GPRESSURE: 1318 -4636.41 -137.852 -106.169 -142.004 -4648.59 24.8332 -114.975 23.239 -4314.68 ENERGY: 1318 2517.6172 3593.3831 5626.5601 10.1819 -89133.7837 1764.5594 0.0000 0.0000 0.0000 -75621.4821 0.0000 -75621.4821 -75621.4821 0.0000 -4541.8568 -4533.2274 329585.6008 -4541.8568 -4533.2274 PRESSURE: 1319 -4688.52 -145.711 -113.394 -145.711 -4700.03 19.1226 -113.394 19.1226 -4338.43 GPRESSURE: 1319 -4651.49 -143.405 -108.339 -148.701 -4658.84 23.0452 -117.166 20.5812 -4324.79 ENERGY: 1319 2525.0676 3595.0895 5626.1735 10.3009 -89140.0970 1764.4997 0.0000 0.0000 0.0000 -75618.9659 0.0000 -75618.9659 -75618.9659 0.0000 -4575.6602 -4545.0410 329585.6008 -4575.6602 -4545.0410 LINE MINIMIZER BRACKET: DX 0.000417733 0.000835466 DU -2.31576 2.51621 DUDX -8229 -2605.02 8673.8 PRESSURE: 1320 -4655.35 -140.613 -112.084 -140.613 -4669.76 21.8137 -112.084 21.8137 -4322.75 GPRESSURE: 1320 -4639.86 -139.095 -106.692 -143.512 -4650.91 24.4375 -115.503 22.6439 -4316.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 2518.7468 3593.5868 5626.4617 10.2027 -89135.2180 1764.4974 0.0000 0.0000 0.0000 -75621.7225 0.0000 -75621.7225 -75621.7225 0.0000 -4549.2858 -4535.8974 329585.6008 -4549.2858 -4535.8974 LINE MINIMIZER BRACKET: DX 0.000193742 0.000641724 DU -0.240427 2.75664 DUDX -2605.02 6.69782 8673.8 LINE MINIMIZER REDUCING GRADIENT FROM 11955 TO 11.955 PRESSURE: 1321 -4667.37 -138.281 -112.097 -138.281 -4677.55 23.9532 -112.097 23.9532 -4329.91 GPRESSURE: 1321 -4644.28 -135.472 -106.515 -139.452 -4650.74 26.6396 -114.789 24.7232 -4319.06 ENERGY: 1321 2519.1733 3593.0986 5626.1887 10.1908 -89138.5455 1763.7046 0.0000 0.0000 0.0000 -75626.1895 0.0000 -75626.1895 -75626.1895 0.0000 -4558.2753 -4538.0257 329585.6008 -4558.2753 -4538.0257 PRESSURE: 1322 -4680.25 -135.95 -112.095 -135.95 -4686.28 25.9806 -112.095 25.9806 -4338 GPRESSURE: 1322 -4648.74 -131.845 -106.349 -135.364 -4650.68 28.7636 -114.074 26.7192 -4321.29 ENERGY: 1322 2520.6924 3593.0615 5625.9348 10.1873 -89141.9059 1763.0205 0.0000 0.0000 0.0000 -75629.0094 0.0000 -75629.0094 -75629.0094 0.0000 -4568.1754 -4540.2346 329585.6008 -4568.1754 -4540.2346 PRESSURE: 1323 -4708.65 -130.958 -112.169 -130.958 -4706.42 29.9992 -112.169 29.9992 -4357.2 GPRESSURE: 1323 -4657.77 -124.22 -106.142 -126.807 -4650.77 33.0796 -112.757 30.7618 -4326.29 ENERGY: 1323 2527.0130 3594.3404 5625.4847 10.2052 -89148.7722 1761.9844 0.0000 0.0000 0.0000 -75629.7445 0.0000 -75629.7445 -75629.7445 0.0000 -4590.7570 -4544.9412 329585.6008 -4590.7570 -4544.9412 PRESSURE: 1324 -4775.83 -121.576 -112.322 -121.576 -4757.23 37.1771 -112.322 37.1771 -4406.6 GPRESSURE: 1324 -4676.2 -109.449 -105.895 -110.059 -4651.52 41.2325 -110.235 38.3059 -4337.27 ENERGY: 1324 2552.8346 3602.3104 5624.8161 10.3437 -89162.7007 1761.2864 0.0000 0.0000 0.0000 -75611.1095 0.0000 -75611.1095 -75611.1095 0.0000 -4646.5510 -4554.9997 329585.6008 -4646.5510 -4554.9997 LINE MINIMIZER BRACKET: DX 0.000881065 0.00176213 DU -0.735156 18.635 DUDX -4479.73 3019.42 18129.2 PRESSURE: 1325 -4697.15 -132.895 -112.168 -132.895 -4698.1 28.4216 -112.168 28.4216 -4349.19 GPRESSURE: 1325 -4654.25 -127.194 -106.243 -130.15 -4650.69 31.3696 -113.297 29.1621 -4324.24 ENERGY: 1325 2524.0150 3593.6245 5625.6518 10.1942 -89146.0659 1762.3370 0.0000 0.0000 0.0000 -75630.2434 0.0000 -75630.2434 -75630.2434 0.0000 -4581.4773 -4543.0620 329585.6008 -4581.4773 -4543.0620 LINE MINIMIZER BRACKET: DX 0.000535913 0.000345152 DU -1.234 0.498842 DUDX -4479.73 78.3453 3019.42 PRESSURE: 1326 -4695.41 -133.193 -112.166 -133.193 -4696.86 28.1927 -112.166 28.1927 -4348.02 GPRESSURE: 1326 -4653.72 -127.653 -106.258 -130.666 -4650.69 31.1211 -113.378 28.9315 -4323.95 ENERGY: 1326 2523.6099 3593.5381 5625.6788 10.1929 -89145.6557 1762.3980 0.0000 0.0000 0.0000 -75630.2379 0.0000 -75630.2379 -75630.2379 0.0000 -4580.0960 -4542.7841 329585.6008 -4580.0960 -4542.7841 LINE MINIMIZER BRACKET: DX 5.35913e-05 0.000345152 DU -0.0054484 0.498842 DUDX -377.926 78.3453 3019.42 PRESSURE: 1327 -4696.78 -132.958 -112.168 -132.958 -4697.83 28.3743 -112.168 28.3743 -4348.93 GPRESSURE: 1327 -4654.15 -127.292 -106.247 -130.26 -4650.69 31.3184 -113.314 29.1142 -4324.17 ENERGY: 1327 2523.9255 3593.6051 5625.6577 10.1939 -89145.9784 1762.3502 0.0000 0.0000 0.0000 -75630.2461 0.0000 -75630.2461 -75630.2461 0.0000 -4581.1777 -4543.0033 329585.6008 -4581.1777 -4543.0033 LINE MINIMIZER BRACKET: DX 4.19291e-05 1.16621e-05 DU -0.00820745 0.00275906 DUDX -377.926 -20.9267 78.3453 PRESSURE: 1328 -4696.81 -132.952 -112.169 -132.952 -4697.86 28.3796 -112.169 28.3796 -4348.95 GPRESSURE: 1328 -4654.16 -127.282 -106.248 -130.249 -4650.7 31.3238 -113.314 29.1196 -4324.18 ENERGY: 1328 2523.9344 3593.6070 5625.6571 10.1939 -89145.9877 1762.3489 0.0000 0.0000 0.0000 -75630.2464 0.0000 -75630.2464 -75630.2464 0.0000 -4581.2083 -4543.0098 329585.6008 -4581.2083 -4543.0098 LINE MINIMIZER BRACKET: DX 1.16621e-06 1.04959e-05 DU -0.000305151 0.00306421 DUDX -20.9267 -10.9969 78.3453 LINE MINIMIZER REDUCING GRADIENT FROM 13121.8 TO 13.1218 PRESSURE: 1329 -4691.05 -133.359 -108.632 -133.359 -4693.89 28.6711 -108.632 28.6711 -4343.95 GPRESSURE: 1329 -4659.48 -126.71 -105.081 -129.433 -4657.54 34.0842 -110.077 31.1048 -4325.72 ENERGY: 1329 2521.2344 3591.8632 5625.1866 10.1186 -89147.8027 1761.4699 0.0000 0.0000 0.0000 -75637.9300 0.0000 -75637.9300 -75637.9300 0.0000 -4576.2972 -4547.5803 329585.6008 -4576.2972 -4547.5803 PRESSURE: 1330 -4689.27 -133.778 -105.143 -133.778 -4693.72 28.9691 -105.143 28.9691 -4342.54 GPRESSURE: 1330 -4665.35 -126.175 -104.114 -128.624 -4664.68 36.9574 -107.04 33.2076 -4327.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 2522.4596 3591.7930 5624.8223 10.1245 -89149.7645 1761.0415 0.0000 0.0000 0.0000 -75639.5235 0.0000 -75639.5235 -75639.5235 0.0000 -4575.1750 -4552.4845 329585.6008 -4575.1750 -4552.4845 PRESSURE: 1331 -4697.12 -134.661 -98.0318 -134.661 -4704.9 29.0829 -98.0318 29.0829 -4350.89 GPRESSURE: 1331 -4678.12 -125.258 -102.479 -127.067 -4680.02 42.5201 -101.212 37.2351 -4331.79 ENERGY: 1331 2536.7501 3596.6802 5624.4112 10.3678 -89154.1843 1761.5998 0.0000 0.0000 0.0000 -75624.3752 0.0000 -75624.3752 -75624.3752 0.0000 -4584.3050 -4563.3125 329585.6008 -4584.3050 -4563.3125 LINE MINIMIZER BRACKET: DX 0.000819361 0.00163872 DU -1.5935 15.1483 DUDX -5705.73 1737.63 16755.9 PRESSURE: 1332 -4689.27 -133.678 -105.955 -133.678 -4693.41 28.8971 -105.955 28.8971 -4342.46 GPRESSURE: 1332 -4663.86 -126.297 -104.317 -128.815 -4662.95 36.2676 -107.732 32.698 -4326.93 ENERGY: 1332 2521.8161 3591.6586 5624.8987 10.1160 -89149.2454 1761.1012 0.0000 0.0000 0.0000 -75639.6548 0.0000 -75639.6548 -75639.6548 0.0000 -4575.0486 -4551.2468 329585.6008 -4575.0486 -4551.2468 LINE MINIMIZER BRACKET: DX 0.000626045 0.000193316 DU -1.72479 0.13129 DUDX -5705.73 -21.4951 1737.63 PRESSURE: 1333 -4689.28 -133.691 -105.871 -133.691 -4693.45 28.903 -105.871 28.903 -4342.45 GPRESSURE: 1333 -4664.03 -126.287 -104.294 -128.8 -4663.15 36.3346 -107.659 32.7472 -4326.97 ENERGY: 1333 2521.8706 3591.6678 5624.8908 10.1166 -89149.3060 1761.0940 0.0000 0.0000 0.0000 -75639.6661 0.0000 -75639.6661 -75639.6661 0.0000 -4575.0625 -4551.3805 329585.6008 -4575.0625 -4551.3805 LINE MINIMIZER BRACKET: DX 1.93316e-05 0.000173984 DU -0.0112772 0.142567 DUDX -21.4951 154.256 1737.63 PRESSURE: 1334 -4689.28 -133.687 -105.885 -133.687 -4693.44 28.8988 -105.885 28.8988 -4342.45 GPRESSURE: 1334 -4664 -126.285 -104.302 -128.798 -4663.12 36.3239 -107.671 32.7385 -4326.96 ENERGY: 1334 2521.8648 3591.6668 5624.8916 10.1166 -89149.2961 1761.0948 0.0000 0.0000 0.0000 -75639.6614 0.0000 -75639.6614 -75639.6614 0.0000 -4575.0567 -4551.3621 329585.6008 -4575.0567 -4551.3621 LINE MINIMIZER BRACKET: DX 2.0214e-06 0.000173984 DU -0.00463848 0.142567 DUDX 135.852 154.256 1737.63 PRESSURE: 1335 -4689.28 -133.691 -105.871 -133.691 -4693.45 28.903 -105.871 28.903 -4342.45 GPRESSURE: 1335 -4664.03 -126.287 -104.294 -128.8 -4663.15 36.3346 -107.659 32.7472 -4326.97 ENERGY: 1335 2521.8706 3591.6678 5624.8908 10.1166 -89149.3060 1761.0940 0.0000 0.0000 0.0000 -75639.6661 0.0000 -75639.6661 -75639.6661 0.0000 -4575.0625 -4551.3805 329585.6008 -4575.0625 -4551.3805 LINE MINIMIZER REDUCING GRADIENT FROM 14715.8 TO 14.7158 PRESSURE: 1336 -4673.33 -134.885 -110.79 -134.885 -4670.53 23.5551 -110.79 23.5551 -4329.21 GPRESSURE: 1336 -4662.65 -131.045 -112.807 -132.739 -4653.06 30.986 -113.953 25.9825 -4324.65 ENERGY: 1336 2519.1268 3590.6170 5624.6444 10.1966 -89151.1031 1760.3297 0.0000 0.0000 0.0000 -75646.1886 0.0000 -75646.1886 -75646.1886 0.0000 -4557.6912 -4546.7882 329585.6008 -4557.6912 -4546.7882 PRESSURE: 1337 -4662.01 -136.081 -115.735 -136.081 -4652.13 18.0528 -115.735 18.0528 -4320.56 GPRESSURE: 1337 -4662.07 -135.855 -121.464 -136.7 -4643.62 25.5314 -120.388 19.1182 -4323.21 ENERGY: 1337 2523.1171 3591.5811 5624.5110 10.3908 -89153.0758 1760.0504 0.0000 0.0000 0.0000 -75643.4254 0.0000 -75643.4254 -75643.4254 0.0000 -4544.8998 -4542.9677 329585.6008 -4544.8998 -4542.9677 LINE MINIMIZER BRACKET: DX 0.000758773 0.000758773 DU -6.52254 2.76316 DUDX -14715.8 -2484.58 9795.56 PRESSURE: 1338 -4670.73 -135.117 -111.77 -135.117 -4666.46 22.48 -111.77 22.48 -4327.06 GPRESSURE: 1338 -4662.54 -132.004 -114.531 -133.529 -4651.11 29.919 -115.225 24.6281 -4324.26 ENERGY: 1338 2519.3909 3590.6498 5624.6083 10.2267 -89151.5063 1760.2332 0.0000 0.0000 0.0000 -75646.3974 0.0000 -75646.3974 -75646.3974 0.0000 -4554.7479 -4545.9708 329585.6008 -4554.7479 -4545.9708 LINE MINIMIZER BRACKET: DX 0.000153867 0.000604907 DU -0.208789 2.97194 DUDX -2484.58 1.51747 9795.56 LINE MINIMIZER REDUCING GRADIENT FROM 13744.2 TO 13.7442 PRESSURE: 1339 -4657.58 -131.526 -110.863 -131.526 -4654.55 23.5444 -110.863 23.5444 -4322.26 GPRESSURE: 1339 -4654.11 -130.211 -114.626 -131.218 -4643.41 30.6597 -114.249 24.2676 -4322.55 ENERGY: 1339 2518.5349 3590.1242 5624.4020 10.2418 -89153.8204 1759.6910 0.0000 0.0000 0.0000 -75650.8264 0.0000 -75650.8264 -75650.8264 0.0000 -4544.7979 -4540.0234 329585.6008 -4544.7979 -4540.0234 PRESSURE: 1340 -4645.38 -127.968 -109.983 -127.968 -4643.64 24.52 -109.983 24.52 -4318.48 GPRESSURE: 1340 -4645.72 -128.445 -114.769 -128.928 -4635.8 31.3312 -113.328 23.8424 -4320.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 2518.9736 3590.0550 5624.2167 10.2727 -89156.1462 1759.2513 0.0000 0.0000 0.0000 -75653.3769 0.0000 -75653.3769 -75653.3769 0.0000 -4535.8309 -4534.1655 329585.6008 -4535.8309 -4534.1655 PRESSURE: 1341 -4624.17 -120.733 -108.273 -120.733 -4624.73 26.3367 -108.273 26.3367 -4314.05 GPRESSURE: 1341 -4629.42 -124.79 -115.183 -124.219 -4620.8 32.6124 -111.601 22.9155 -4318.35 ENERGY: 1341 2523.7345 3591.2844 5623.9090 10.3817 -89160.9565 1758.6893 0.0000 0.0000 0.0000 -75652.9577 0.0000 -75652.9577 -75652.9577 0.0000 -4520.9818 -4522.8555 329585.6008 -4520.9818 -4522.8555 LINE MINIMIZER BRACKET: DX 0.00038947 0.000778941 DU -2.55049 0.419193 DUDX -8987.86 -4227.26 5312.56 PRESSURE: 1342 -4635.38 -124.764 -109.229 -124.764 -4634.72 25.3797 -109.229 25.3797 -4315.96 GPRESSURE: 1342 -4638.35 -126.831 -114.949 -126.847 -4629.06 31.9422 -112.556 23.4748 -4319.69 ENERGY: 1342 2520.4461 3590.3752 5624.0699 10.3132 -89158.2113 1758.9490 0.0000 0.0000 0.0000 -75654.0578 0.0000 -75654.0578 -75654.0578 0.0000 -4528.6883 -4529.0329 329585.6008 -4528.6883 -4529.0329 LINE MINIMIZER BRACKET: DX 0.000345488 0.000433453 DU -0.680906 1.1001 DUDX -4227.26 0.00544251 5312.56 LINE MINIMIZER REDUCING GRADIENT FROM 13184.7 TO 13.1847 PRESSURE: 1343 -4632.7 -131.198 -110.201 -131.198 -4628.82 29.6612 -110.201 29.6612 -4313.39 GPRESSURE: 1343 -4639.49 -132.335 -114.766 -131.675 -4629.81 35.3887 -111.734 26.3694 -4316.97 ENERGY: 1343 2519.8441 3590.0802 5623.8026 10.2753 -89161.1037 1758.6952 0.0000 0.0000 0.0000 -75658.4063 0.0000 -75658.4063 -75658.4063 0.0000 -4524.9667 -4528.7542 329585.6008 -4524.9667 -4528.7542 PRESSURE: 1344 -4630.91 -137.718 -111.158 -137.718 -4623.78 33.9929 -111.158 33.9929 -4311.75 GPRESSURE: 1344 -4640.7 -137.941 -114.582 -136.592 -4630.58 38.9065 -110.913 29.3287 -4314.38 ENERGY: 1344 2520.3732 3590.2015 5623.5591 10.2516 -89164.0034 1758.5389 0.0000 0.0000 0.0000 -75661.0791 0.0000 -75661.0791 -75661.0791 0.0000 -4522.1480 -4528.5520 329585.6008 -4522.1480 -4528.5520 PRESSURE: 1345 -4630.31 -150.752 -112.994 -150.752 -4616.76 42.6367 -112.994 42.6367 -4310.95 GPRESSURE: 1345 -4643.64 -149.177 -114.197 -146.413 -4632.68 45.9696 -109.252 35.2624 -4309.2 ENERGY: 1345 2524.8316 3591.6941 5623.1430 10.2471 -89169.9339 1758.5286 0.0000 0.0000 0.0000 -75661.4894 0.0000 -75661.4894 -75661.4894 0.0000 -4519.3387 -4528.5055 329585.6008 -4519.3387 -4528.5055 PRESSURE: 1346 -4640.51 -177.412 -116.773 -177.412 -4613.93 59.7182 -116.773 59.7182 -4320.02 GPRESSURE: 1346 -4651 -172.349 -113.695 -166.674 -4638.08 60.0914 -106.19 47.0534 -4299.76 ENERGY: 1346 2547.4194 3599.6828 5622.5948 10.4122 -89182.1901 1759.7966 0.0000 0.0000 0.0000 -75642.2844 0.0000 -75642.2844 -75642.2844 0.0000 -4524.8197 -4529.6135 329585.6008 -4524.8197 -4529.6135 LINE MINIMIZER BRACKET: DX 0.00077867 0.00155734 DU -0.41029 19.2051 DUDX -4723.27 3784.48 20992 PRESSURE: 1347 -4630.05 -145.022 -112.21 -145.022 -4619.39 38.8837 -112.21 38.8837 -4310.85 GPRESSURE: 1347 -4642.23 -144.23 -114.376 -142.09 -4631.72 42.9038 -109.997 32.6949 -4311.43 ENERGY: 1347 2522.3159 3590.8338 5623.3140 10.2420 -89167.3028 1758.4826 0.0000 0.0000 0.0000 -75662.1146 0.0000 -75662.1146 -75662.1146 0.0000 -4520.1002 -4528.4614 329585.6008 -4520.1002 -4528.4614 LINE MINIMIZER BRACKET: DX 0.000436917 0.000341753 DU -1.03549 0.625202 DUDX -4723.27 44.1401 3784.48 PRESSURE: 1348 -4630.07 -144.28 -112.098 -144.28 -4619.78 38.3834 -112.098 38.3834 -4310.87 GPRESSURE: 1348 -4642.06 -143.589 -114.388 -141.53 -4631.6 42.4915 -110.081 32.347 -4311.69 ENERGY: 1348 2522.0574 3590.7469 5623.3372 10.2421 -89166.9590 1758.4824 0.0000 0.0000 0.0000 -75662.0930 0.0000 -75662.0930 -75662.0930 0.0000 -4520.2382 -4528.4499 329585.6008 -4520.2382 -4528.4499 LINE MINIMIZER BRACKET: DX 4.36917e-05 0.000341753 DU -0.0216573 0.625202 DUDX -433.275 44.1401 3784.48 PRESSURE: 1349 -4630.05 -144.946 -112.198 -144.946 -4619.43 38.833 -112.198 38.833 -4310.86 GPRESSURE: 1349 -4642.22 -144.164 -114.376 -142.033 -4631.71 42.8617 -110.005 32.6595 -4311.46 ENERGY: 1349 2522.2894 3590.8249 5623.3163 10.2420 -89167.2701 1758.4825 0.0000 0.0000 0.0000 -75662.1151 0.0000 -75662.1151 -75662.1151 0.0000 -4520.1154 -4528.4623 329585.6008 -4520.1154 -4528.4623 LINE MINIMIZER BRACKET: DX 3.93225e-05 4.36917e-06 DU -0.0221519 0.000494509 DUDX -433.275 -3.63175 44.1401 LINE MINIMIZER REDUCING GRADIENT FROM 12943.6 TO 12.9436 PRESSURE: 1350 -4623.04 -139.609 -110.333 -139.609 -4607.71 39.3069 -110.333 39.3069 -4318.48 GPRESSURE: 1350 -4642.14 -137.946 -110.487 -135.397 -4631.17 43.5762 -106.866 35.3231 -4320.88 TIMING: 1350 CPU: 555.077, 0.385865/step Wall: 555.077, 0.385865/step, 0.28404 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350 2520.5087 3590.1544 5622.8285 10.1032 -89170.0315 1757.7822 0.0000 0.0000 0.0000 -75668.6544 0.0000 -75668.6544 -75668.6544 0.0000 -4516.4085 -4531.3950 329585.6008 -4516.4085 -4531.3950 PRESSURE: 1351 -4619.7 -134.438 -108.481 -134.438 -4599.72 39.7514 -108.481 39.7514 -4329.86 GPRESSURE: 1351 -4642.53 -131.899 -106.705 -128.906 -4631.14 44.3358 -103.834 38.0142 -4330.95 ENERGY: 1351 2523.6512 3591.0572 5622.4591 10.0545 -89172.9497 1757.4752 0.0000 0.0000 0.0000 -75668.2526 0.0000 -75668.2526 -75668.2526 0.0000 -4516.4262 -4534.8729 329585.6008 -4516.4262 -4534.8729 LINE MINIMIZER BRACKET: DX 0.000770812 0.000770812 DU -6.53927 0.401835 DUDX -12943.6 -3922.28 5129.86 PRESSURE: 1352 -4621.11 -137.318 -109.463 -137.318 -4603.74 39.5487 -109.463 39.5487 -4323.05 GPRESSURE: 1352 -4642.26 -135.269 -108.753 -132.524 -4631.11 43.9484 -105.464 36.5522 -4325.26 ENERGY: 1352 2521.2883 3590.3591 5622.6509 10.0706 -89171.3109 1757.5971 0.0000 0.0000 0.0000 -75669.3449 0.0000 -75669.3449 -75669.3449 0.0000 -4515.9707 -4532.8782 329585.6008 -4515.9707 -4532.8782 LINE MINIMIZER BRACKET: DX 0.000340191 0.000430621 DU -0.690507 1.09234 DUDX -3922.28 68.0349 5129.86 PRESSURE: 1353 -4621.24 -137.533 -109.553 -137.533 -4604.08 39.5261 -109.553 39.5261 -4322.56 GPRESSURE: 1353 -4642.21 -135.522 -108.929 -132.797 -4631.08 43.9109 -105.605 36.4303 -4324.81 ENERGY: 1353 2521.1672 3590.3248 5622.6676 10.0731 -89171.1610 1757.6121 0.0000 0.0000 0.0000 -75669.3162 0.0000 -75669.3162 -75669.3162 0.0000 -4515.9578 -4532.7001 329585.6008 -4515.9578 -4532.7001 LINE MINIMIZER BRACKET: DX 3.40191e-05 0.000430621 DU -0.0286873 1.09234 DUDX -331.381 68.0349 5129.86 PRESSURE: 1354 -4621.13 -137.337 -109.47 -137.337 -4603.78 39.55 -109.47 39.55 -4323 GPRESSURE: 1354 -4642.27 -135.292 -108.769 -132.548 -4631.1 43.9481 -105.475 36.5434 -4325.21 ENERGY: 1354 2521.2757 3590.3555 5622.6526 10.0708 -89171.2959 1757.5986 0.0000 0.0000 0.0000 -75669.3427 0.0000 -75669.3427 -75669.3427 0.0000 -4515.9691 -4532.8604 329585.6008 -4515.9691 -4532.8604 LINE MINIMIZER BRACKET: DX 3.40191e-06 0.000430621 DU -0.00222482 1.09234 DUDX 28.1249 68.0349 5129.86 PRESSURE: 1355 -4621.11 -137.318 -109.463 -137.318 -4603.74 39.5487 -109.463 39.5487 -4323.05 GPRESSURE: 1355 -4642.26 -135.269 -108.753 -132.524 -4631.11 43.9484 -105.464 36.5522 -4325.26 ENERGY: 1355 2521.2883 3590.3591 5622.6509 10.0706 -89171.3109 1757.5971 0.0000 0.0000 0.0000 -75669.3449 0.0000 -75669.3449 -75669.3449 0.0000 -4515.9707 -4532.8782 329585.6008 -4515.9707 -4532.8782 LINE MINIMIZER REDUCING GRADIENT FROM 14874.9 TO 14.8749 PRESSURE: 1356 -4626.02 -136.385 -109.651 -136.385 -4616.2 37.0009 -109.651 37.0009 -4323.27 GPRESSURE: 1356 -4646.46 -135.397 -109.552 -132.642 -4640.99 41.9171 -106.657 36.6745 -4326.74 ENERGY: 1356 2519.9010 3589.8791 5622.3814 10.0402 -89173.0016 1757.1173 0.0000 0.0000 0.0000 -75673.6826 0.0000 -75673.6826 -75673.6826 0.0000 -4521.8261 -4538.0638 329585.6008 -4521.8261 -4538.0638 PRESSURE: 1357 -4631.9 -135.429 -109.778 -135.429 -4629.66 34.3496 -109.778 34.3496 -4324.67 GPRESSURE: 1357 -4650.73 -135.496 -110.323 -132.73 -4650.98 39.8235 -107.82 36.73 -4328.48 ENERGY: 1357 2519.7334 3589.8808 5622.1429 10.0301 -89174.7426 1756.7495 0.0000 0.0000 0.0000 -75676.2059 0.0000 -75676.2059 -75676.2059 0.0000 -4528.7440 -4543.3945 329585.6008 -4528.7440 -4543.3945 PRESSURE: 1358 -4646.92 -133.663 -110.066 -133.663 -4659.39 28.9275 -110.066 28.9275 -4330.45 GPRESSURE: 1358 -4659.71 -135.82 -112.003 -133.022 -4671 35.6335 -110.254 36.7938 -4332.14 ENERGY: 1358 2523.0646 3591.3311 5621.7588 10.0712 -89178.2302 1756.3600 0.0000 0.0000 0.0000 -75675.6446 0.0000 -75675.6446 -75675.6446 0.0000 -4545.5882 -4554.2826 329585.6008 -4545.5882 -4554.2826 LINE MINIMIZER BRACKET: DX 0.000352989 0.000705978 DU -2.52328 0.56125 DUDX -9702.02 -4516.7 5900.62 PRESSURE: 1359 -4637.81 -134.692 -109.928 -134.692 -4641.81 32.1271 -109.928 32.1271 -4326.75 GPRESSURE: 1359 -4654.53 -135.653 -111.052 -132.877 -4659.45 38.1054 -108.868 36.8266 -4330.11 ENERGY: 1359 2520.5517 3590.2615 5621.9645 10.0376 -89176.2616 1756.5267 0.0000 0.0000 0.0000 -75676.9196 0.0000 -75676.9196 -75676.9196 0.0000 -4535.4595 -4548.0301 329585.6008 -4535.4595 -4548.0301 LINE MINIMIZER BRACKET: DX 0.000300158 0.000405821 DU -0.713785 1.27503 DUDX -4516.7 -95.923 5900.62 PRESSURE: 1360 -4638.65 -134.576 -109.936 -134.576 -4643.51 31.8257 -109.936 31.8257 -4327.04 GPRESSURE: 1360 -4655.03 -135.657 -111.14 -132.881 -4660.6 37.8738 -108.999 36.8404 -4330.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 2520.7302 3590.3398 5621.9421 10.0398 -89176.4502 1756.5030 0.0000 0.0000 0.0000 -75676.8954 0.0000 -75676.8954 -75676.8954 0.0000 -4536.4032 -4548.6422 329585.6008 -4536.4032 -4548.6422 LINE MINIMIZER BRACKET: DX 0.000300158 4.05821e-05 DU -0.713785 0.0242461 DUDX -4516.7 -95.923 502.701 PRESSURE: 1361 -4637.9 -134.678 -109.928 -134.678 -4641.98 32.0974 -109.928 32.0974 -4326.79 GPRESSURE: 1361 -4654.58 -135.651 -111.06 -132.876 -4659.57 38.0825 -108.881 36.8284 -4330.14 ENERGY: 1361 2520.5688 3590.2691 5621.9622 10.0378 -89176.2849 1756.5242 0.0000 0.0000 0.0000 -75676.9228 0.0000 -75676.9228 -75676.9228 0.0000 -4535.5584 -4548.0963 329585.6008 -4535.5584 -4548.0963 LINE MINIMIZER BRACKET: DX 4.05821e-06 3.65239e-05 DU -0.00312654 0.0273727 DUDX -95.923 -36.0875 502.701 PRESSURE: 1362 -4637.98 -134.668 -109.926 -134.668 -4642.14 32.0714 -109.926 32.0714 -4326.82 GPRESSURE: 1362 -4654.63 -135.652 -111.066 -132.876 -4659.67 38.0626 -108.89 36.831 -4330.16 ENERGY: 1362 2520.5844 3590.2759 5621.9602 10.0380 -89176.3044 1756.5221 0.0000 0.0000 0.0000 -75676.9239 0.0000 -75676.9239 -75676.9239 0.0000 -4535.6459 -4548.1544 329585.6008 -4535.6459 -4548.1544 LINE MINIMIZER BRACKET: DX 3.65239e-06 3.28715e-05 DU -0.00112084 0.0284935 DUDX -36.0875 17.7742 502.701 PRESSURE: 1363 -4637.97 -134.669 -109.926 -134.669 -4642.12 32.0742 -109.926 32.0742 -4326.82 GPRESSURE: 1363 -4654.63 -135.652 -111.065 -132.876 -4659.66 38.0648 -108.889 36.8309 -4330.16 ENERGY: 1363 2520.5828 3590.2752 5621.9604 10.0380 -89176.3026 1756.5223 0.0000 0.0000 0.0000 -75676.9239 0.0000 -75676.9239 -75676.9239 0.0000 -4535.6373 -4548.1488 329585.6008 -4535.6373 -4548.1488 LINE MINIMIZER BRACKET: DX 3.28715e-06 3.65239e-07 DU -0.00112201 1.17623e-06 DUDX -36.0875 12.387 17.7742 LINE MINIMIZER REDUCING GRADIENT FROM 12875 TO 12.875 PRESSURE: 1364 -4651.44 -136.849 -108.912 -136.849 -4657.4 34.3866 -108.912 34.3866 -4333.92 GPRESSURE: 1364 -4660.61 -136.809 -109.764 -134.017 -4664.79 39.609 -107.294 39.5522 -4333.32 ENERGY: 1364 2520.2732 3590.0168 5621.7339 10.0932 -89179.3442 1756.2702 0.0000 0.0000 0.0000 -75680.9570 0.0000 -75680.9570 -75680.9570 0.0000 -4547.5865 -4552.9097 329585.6008 -4547.5865 -4552.9097 PRESSURE: 1365 -4665.79 -138.998 -107.9 -138.998 -4673.66 36.761 -107.9 36.761 -4342.01 GPRESSURE: 1365 -4666.68 -137.935 -108.472 -135.123 -4670.11 41.2213 -105.705 42.3442 -4336.68 ENERGY: 1365 2520.9659 3590.1501 5621.5274 10.1639 -89182.4663 1756.1167 0.0000 0.0000 0.0000 -75683.5421 0.0000 -75683.5421 -75683.5421 0.0000 -4560.4890 -4557.8241 329585.6008 -4560.4890 -4557.8241 PRESSURE: 1366 -4697.24 -143.403 -105.961 -143.403 -4708.9 41.4492 -105.961 41.4492 -4361.01 GPRESSURE: 1366 -4679.13 -140.307 -105.989 -137.439 -4681.07 44.4098 -102.632 47.8759 -4343.84 ENERGY: 1366 2525.3624 3591.5925 5621.1746 10.3524 -89188.8696 1756.1131 0.0000 0.0000 0.0000 -75684.2745 0.0000 -75684.2745 -75684.2745 0.0000 -4589.0501 -4568.0146 329585.6008 -4589.0501 -4568.0146 PRESSURE: 1367 -4770.58 -152.582 -102.589 -152.582 -4789.63 50.9037 -102.589 50.9037 -4409.54 GPRESSURE: 1367 -4704.76 -145.429 -101.569 -142.39 -4703.69 50.9549 -97.0337 59.0672 -4359.17 ENERGY: 1367 2546.2430 3599.1828 5620.7093 10.9181 -89201.8279 1757.3780 0.0000 0.0000 0.0000 -75667.3968 0.0000 -75667.3968 -75667.3968 0.0000 -4656.5867 -4589.2021 329585.6008 -4656.5867 -4589.2021 LINE MINIMIZER BRACKET: DX 0.000751102 0.0015022 DU -0.732392 16.8777 DUDX -4899.31 3109.85 19268.2 PRESSURE: 1368 -4684.82 -141.758 -106.706 -141.758 -4695.03 39.6876 -106.706 39.6876 -4353.44 GPRESSURE: 1368 -4674.33 -139.437 -106.939 -136.593 -4676.82 43.2138 -103.805 45.794 -4341.15 ENERGY: 1368 2523.2152 3590.8587 5621.2995 10.2733 -89186.4248 1756.0661 0.0000 0.0000 0.0000 -75684.7120 0.0000 -75684.7120 -75684.7120 0.0000 -4577.7665 -4564.1022 329585.6008 -4577.7665 -4564.1022 LINE MINIMIZER BRACKET: DX 0.000465196 0.000285905 DU -1.16991 0.437522 DUDX -4899.31 56.5021 3109.85 PRESSURE: 1369 -4682.83 -141.469 -106.828 -141.469 -4692.8 39.3698 -106.828 39.3698 -4352.2 GPRESSURE: 1369 -4673.53 -139.273 -107.095 -136.433 -4676.12 42.9894 -103.998 45.4231 -4340.66 ENERGY: 1369 2522.9210 3590.7608 5621.3209 10.2612 -89185.9995 1756.0641 0.0000 0.0000 0.0000 -75684.6714 0.0000 -75684.6714 -75684.6714 0.0000 -4575.9450 -4563.4359 329585.6008 -4575.9450 -4563.4359 LINE MINIMIZER BRACKET: DX 4.65196e-05 0.000285905 DU -0.0405998 0.437522 DUDX -439.783 56.5021 3109.85 PRESSURE: 1370 -4684.62 -141.733 -106.714 -141.733 -4694.8 39.6582 -106.714 39.6582 -4353.31 GPRESSURE: 1370 -4674.25 -139.425 -106.951 -136.581 -4676.74 43.1939 -103.82 45.7595 -4341.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 2523.1851 3590.8486 5621.3016 10.2720 -89186.3748 1756.0659 0.0000 0.0000 0.0000 -75684.7016 0.0000 -75684.7016 -75684.7016 0.0000 -4577.5749 -4564.0263 329585.6008 -4577.5749 -4564.0263 LINE MINIMIZER BRACKET: DX 4.65196e-06 0.000285905 DU -0.0104455 0.437522 DUDX 6.8485 56.5021 3109.85 PRESSURE: 1371 -4684.82 -141.758 -106.706 -141.758 -4695.03 39.6876 -106.706 39.6876 -4353.44 GPRESSURE: 1371 -4674.33 -139.437 -106.939 -136.593 -4676.82 43.2138 -103.805 45.794 -4341.15 ENERGY: 1371 2523.2152 3590.8587 5621.2995 10.2733 -89186.4248 1756.0661 0.0000 0.0000 0.0000 -75684.7120 0.0000 -75684.7120 -75684.7120 0.0000 -4577.7665 -4564.1022 329585.6008 -4577.7665 -4564.1022 LINE MINIMIZER REDUCING GRADIENT FROM 12183.2 TO 12.1832 PRESSURE: 1372 -4708.45 -138.451 -104.088 -138.451 -4710.73 38.3244 -104.088 38.3244 -4366.96 GPRESSURE: 1372 -4683.62 -134.7 -103.778 -132.191 -4681.8 41.4538 -100.843 44.2953 -4347.51 ENERGY: 1372 2523.2122 3590.9427 5620.9145 10.3597 -89192.5611 1755.9875 0.0000 0.0000 0.0000 -75691.1445 0.0000 -75691.1445 -75691.1445 0.0000 -4595.3804 -4570.9762 329585.6008 -4595.3804 -4570.9762 PRESSURE: 1373 -4735.53 -135.303 -101.77 -135.303 -4729.72 36.8243 -101.77 36.8243 -4383.75 GPRESSURE: 1373 -4693.32 -130.15 -100.965 -127.969 -4687.05 39.6074 -98.2392 42.7078 -4354.14 ENERGY: 1373 2527.0043 3592.3579 5620.6049 10.5022 -89198.8140 1756.2790 0.0000 0.0000 0.0000 -75692.0656 0.0000 -75692.0656 -75692.0656 0.0000 -4616.3345 -4578.1705 329585.6008 -4616.3345 -4578.1705 PRESSURE: 1374 -4800.47 -128.717 -97.0174 -128.717 -4777.16 33.1822 -97.0174 33.1822 -4426.97 GPRESSURE: 1374 -4714.3 -120.858 -95.3524 -119.291 -4697.96 35.4299 -93.0915 39.061 -4368.07 ENERGY: 1374 2545.9570 3599.1918 5620.2153 10.9656 -89211.6589 1758.0315 0.0000 0.0000 0.0000 -75677.2976 0.0000 -75677.2976 -75677.2976 0.0000 -4668.2008 -4593.4452 329585.6008 -4668.2008 -4593.4452 LINE MINIMIZER BRACKET: DX 0.000754192 0.00150838 DU -0.921104 14.768 DUDX -4893.73 2413.2 17110.4 PRESSURE: 1375 -4726.12 -136.287 -102.543 -136.287 -4723.04 37.3376 -102.543 37.3376 -4377.8 GPRESSURE: 1375 -4690.01 -131.597 -101.9 -129.308 -4685.27 40.2299 -99.1002 43.2456 -4351.89 ENERGY: 1375 2525.3249 3591.7403 5620.6993 10.4485 -89196.7048 1756.1403 0.0000 0.0000 0.0000 -75692.3514 0.0000 -75692.3514 -75692.3514 0.0000 -4608.9846 -4575.7242 329585.6008 -4608.9846 -4575.7242 LINE MINIMIZER BRACKET: DX 0.000503812 0.00025038 DU -1.2069 0.285798 DUDX -4893.73 -15.2653 2413.2 PRESSURE: 1376 -4727.03 -136.205 -102.456 -136.205 -4723.67 37.2851 -102.456 37.2851 -4378.37 GPRESSURE: 1376 -4690.32 -131.468 -101.797 -129.189 -4685.43 40.1654 -99.0036 43.1908 -4352.11 ENERGY: 1376 2525.4741 3591.7955 5620.6895 10.4536 -89196.9020 1756.1523 0.0000 0.0000 0.0000 -75692.3370 0.0000 -75692.3370 -75692.3370 0.0000 -4609.6876 -4575.9520 329585.6008 -4609.6876 -4575.9520 LINE MINIMIZER BRACKET: DX 0.000503812 2.5038e-05 DU -1.2069 0.0143921 DUDX -4893.73 -15.2653 227.514 PRESSURE: 1377 -4726.2 -136.282 -102.53 -136.282 -4723.1 37.3327 -102.53 37.3327 -4377.85 GPRESSURE: 1377 -4690.03 -131.588 -101.886 -129.3 -4685.28 40.224 -99.0866 43.2408 -4351.92 ENERGY: 1377 2525.3397 3591.7458 5620.6983 10.4491 -89196.7213 1756.1415 0.0000 0.0000 0.0000 -75692.3470 0.0000 -75692.3470 -75692.3470 0.0000 -4609.0509 -4575.7431 329585.6008 -4609.0509 -4575.7431 LINE MINIMIZER BRACKET: DX 0.000503812 2.5038e-06 DU -1.2069 0.00443744 DUDX -4893.73 -15.2653 9.0379 LINE MINIMIZER REDUCING GRADIENT FROM 12173.3 TO 12.1733 PRESSURE: 1378 -4722.68 -136.217 -98.318 -136.217 -4717.32 37.6443 -98.318 37.6443 -4372.22 GPRESSURE: 1378 -4690.38 -134.311 -98.5455 -132.591 -4683.26 38.3774 -98.3263 41.9101 -4347.34 ENERGY: 1378 2523.4418 3590.4986 5620.4239 10.2938 -89199.2379 1756.2483 0.0000 0.0000 0.0000 -75698.3315 0.0000 -75698.3315 -75698.3315 0.0000 -4604.0738 -4573.6569 329585.6008 -4604.0738 -4573.6569 PRESSURE: 1379 -4723 -135.994 -94.2506 -135.994 -4714.64 37.9613 -94.2506 37.9613 -4369.76 GPRESSURE: 1379 -4691.55 -136.856 -95.3223 -135.701 -4681.35 36.5878 -97.6873 40.6156 -4342.97 ENERGY: 1379 2525.8785 3590.6965 5620.2350 10.1874 -89201.8344 1756.7135 0.0000 0.0000 0.0000 -75698.1237 0.0000 -75698.1237 -75698.1237 0.0000 -4602.4647 -4571.9580 329585.6008 -4602.4647 -4571.9580 LINE MINIMIZER BRACKET: DX 0.000742129 0.000742129 DU -5.98449 0.207818 DUDX -12173.3 -3926.65 4349.64 PRESSURE: 1380 -4722.4 -136.07 -96.3898 -136.07 -4715.67 37.7624 -96.3898 37.7624 -4370.67 GPRESSURE: 1380 -4690.87 -135.457 -97.0128 -134.003 -4682.33 37.5079 -98.0063 41.2722 -4345.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 2524.0391 3590.4111 5620.3251 10.2380 -89200.4463 1756.4200 0.0000 0.0000 0.0000 -75699.0131 0.0000 -75699.0131 -75699.0131 0.0000 -4602.9122 -4572.8251 329585.6008 -4602.9122 -4572.8251 LINE MINIMIZER BRACKET: DX 0.000346364 0.000395766 DU -0.681583 0.889401 DUDX -3926.65 -68.065 4349.64 PRESSURE: 1381 -4722.41 -136.055 -96.1648 -136.055 -4715.54 37.7798 -96.1648 37.7798 -4370.52 GPRESSURE: 1381 -4690.93 -135.59 -96.8321 -134.166 -4682.25 37.4124 -97.9634 41.204 -4345.02 ENERGY: 1381 2524.1675 3590.4211 5620.3150 10.2323 -89200.5854 1756.4447 0.0000 0.0000 0.0000 -75699.0048 0.0000 -75699.0048 -75699.0048 0.0000 -4602.8259 -4572.7348 329585.6008 -4602.8259 -4572.7348 LINE MINIMIZER BRACKET: DX 0.000346364 3.95766e-05 DU -0.681583 0.00821983 DUDX -3926.65 -68.065 373.364 PRESSURE: 1382 -4722.39 -136.067 -96.3618 -136.067 -4715.64 37.761 -96.3618 37.761 -4370.64 GPRESSURE: 1382 -4690.87 -135.473 -96.9902 -134.022 -4682.31 37.4922 -98.001 41.2611 -4345.22 ENERGY: 1382 2524.0542 3590.4121 5620.3238 10.2373 -89200.4536 1756.4230 0.0000 0.0000 0.0000 -75699.0031 0.0000 -75699.0031 -75699.0031 0.0000 -4602.8894 -4572.8021 329585.6008 -4602.8894 -4572.8021 LINE MINIMIZER BRACKET: DX 0.000346364 4.88429e-06 DU -0.681583 0.00997368 DUDX -3926.65 -68.065 -13.6174 PRESSURE: 1383 -4722.4 -136.07 -96.3898 -136.07 -4715.67 37.7624 -96.3898 37.7624 -4370.67 GPRESSURE: 1383 -4690.87 -135.457 -97.0128 -134.003 -4682.33 37.5079 -98.0063 41.2722 -4345.27 ENERGY: 1383 2524.0391 3590.4111 5620.3251 10.2380 -89200.4463 1756.4200 0.0000 0.0000 0.0000 -75699.0131 0.0000 -75699.0131 -75699.0131 0.0000 -4602.9122 -4572.8251 329585.6008 -4602.9122 -4572.8251 LINE MINIMIZER REDUCING GRADIENT FROM 12021.1 TO 12.0211 PRESSURE: 1384 -4711.94 -135.034 -97.1422 -135.034 -4712.33 40.1035 -97.1422 40.1035 -4363.4 GPRESSURE: 1384 -4688.82 -135.464 -97.5107 -133.564 -4684.32 38.6547 -99.2648 42.2587 -4342.21 ENERGY: 1384 2522.3309 3589.7154 5620.1847 10.1389 -89201.8079 1756.7039 0.0000 0.0000 0.0000 -75702.7341 0.0000 -75702.7341 -75702.7341 0.0000 -4595.8902 -4571.7827 329585.6008 -4595.8902 -4571.7827 PRESSURE: 1385 -4702.38 -133.967 -97.8558 -133.967 -4709.6 42.3091 -97.8558 42.3091 -4357.06 GPRESSURE: 1385 -4686.9 -135.422 -97.9801 -133.082 -4686.19 39.6762 -100.5 43.1146 -4339.35 ENERGY: 1385 2521.5577 3589.3595 5620.0670 10.0618 -89203.1960 1757.0748 0.0000 0.0000 0.0000 -75705.0752 0.0000 -75705.0752 -75705.0752 0.0000 -4589.6775 -4570.8152 329585.6008 -4589.6775 -4570.8152 PRESSURE: 1386 -4685.77 -131.884 -99.4289 -131.884 -4706.82 46.611 -99.4289 46.611 -4346.68 GPRESSURE: 1386 -4683.31 -135.349 -99.0975 -132.13 -4690.45 41.6464 -103.137 44.7358 -4333.79 ENERGY: 1386 2522.8189 3589.6659 5619.8991 9.9734 -89206.1187 1758.0834 0.0000 0.0000 0.0000 -75705.6779 0.0000 -75705.6779 -75705.6779 0.0000 -4579.7539 -4569.1814 329585.6008 -4579.7539 -4569.1814 PRESSURE: 1387 -4662.78 -128.165 -102.701 -128.165 -4710.98 54.6223 -102.701 54.6223 -4335.43 GPRESSURE: 1387 -4677.23 -135.464 -101.579 -130.524 -4700.03 45.1306 -108.663 47.4818 -4323.46 ENERGY: 1387 2536.6061 3594.3441 5619.8320 10.0582 -89212.4265 1761.2151 0.0000 0.0000 0.0000 -75690.3709 0.0000 -75690.3709 -75690.3709 0.0000 -4569.7272 -4566.9069 329585.6008 -4569.7272 -4566.9069 LINE MINIMIZER BRACKET: DX 0.000736712 0.00147342 DU -0.602695 15.3071 DUDX -4592.52 2857 17846.2 PRESSURE: 1388 -4691.92 -132.689 -98.8312 -132.689 -4707.61 44.9756 -98.8312 44.9756 -4350.36 GPRESSURE: 1388 -4684.76 -135.38 -98.6731 -132.506 -4688.85 40.9084 -102.12 44.1404 -4335.94 ENERGY: 1388 2521.8836 3589.3856 5619.9537 9.9973 -89205.0267 1757.6485 0.0000 0.0000 0.0000 -75706.1579 0.0000 -75706.1579 -75706.1579 0.0000 -4583.2943 -4569.8496 329585.6008 -4583.2943 -4569.8496 LINE MINIMIZER BRACKET: DX 0.000450354 0.000286359 DU -1.08271 0.480013 DUDX -4592.52 -41.9185 2857 PRESSURE: 1389 -4691.27 -132.605 -98.8986 -132.605 -4707.51 45.1366 -98.8986 45.1366 -4349.95 GPRESSURE: 1389 -4684.6 -135.376 -98.7226 -132.465 -4689 40.9795 -102.229 44.1975 -4335.71 ENERGY: 1389 2521.9516 3589.4044 5619.9476 9.9944 -89205.1284 1757.6896 0.0000 0.0000 0.0000 -75706.1408 0.0000 -75706.1408 -75706.1408 0.0000 -4582.9104 -4569.7728 329585.6008 -4582.9104 -4569.7728 LINE MINIMIZER BRACKET: DX 0.000450354 2.86359e-05 DU -1.08271 0.0171511 DUDX -4592.52 -41.9185 247.827 PRESSURE: 1390 -4691.86 -132.683 -98.839 -132.683 -4707.6 44.9892 -98.839 44.9892 -4350.32 GPRESSURE: 1390 -4684.75 -135.382 -98.6796 -132.505 -4688.87 40.9131 -102.132 44.1435 -4335.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 2521.8901 3589.3874 5619.9531 9.9970 -89205.0399 1757.6526 0.0000 0.0000 0.0000 -75706.1597 0.0000 -75706.1597 -75706.1597 0.0000 -4583.2593 -4569.8454 329585.6008 -4583.2593 -4569.8454 LINE MINIMIZER BRACKET: DX 2.86359e-06 2.57723e-05 DU -0.00174589 0.018897 DUDX -41.9185 -12.9793 247.827 PRESSURE: 1391 -4691.8 -132.682 -98.8463 -132.682 -4707.59 45.0097 -98.8463 45.0097 -4350.28 GPRESSURE: 1391 -4684.73 -135.388 -98.6852 -132.507 -4688.88 40.925 -102.143 44.155 -4335.9 ENERGY: 1391 2521.8961 3589.3890 5619.9525 9.9968 -89205.0478 1757.6563 0.0000 0.0000 0.0000 -75706.1571 0.0000 -75706.1571 -75706.1571 0.0000 -4583.2231 -4569.8373 329585.6008 -4583.2231 -4569.8373 LINE MINIMIZER BRACKET: DX 2.86359e-06 2.57723e-06 DU -0.00174589 0.00257392 DUDX -41.9185 -12.9793 13.1257 PRESSURE: 1392 -4691.86 -132.685 -98.8362 -132.685 -4707.61 44.9931 -98.8362 44.9931 -4350.31 GPRESSURE: 1392 -4684.75 -135.385 -98.6766 -132.507 -4688.87 40.9162 -102.129 44.1465 -4335.92 ENERGY: 1392 2521.8907 3589.3875 5619.9530 9.9970 -89205.0435 1757.6530 0.0000 0.0000 0.0000 -75706.1622 0.0000 -75706.1622 -75706.1622 0.0000 -4583.2589 -4569.8478 329585.6008 -4583.2589 -4569.8478 LINE MINIMIZER BRACKET: DX 2.57723e-07 2.31951e-06 DU -0.00253478 0.00510869 DUDX -12.9793 -10.3669 13.1257 LINE MINIMIZER REDUCING GRADIENT FROM 13042.9 TO 13.0429 PRESSURE: 1393 -4678.19 -129.956 -96.6611 -129.956 -4687.56 39.1175 -96.6611 39.1175 -4334.93 GPRESSURE: 1393 -4681.88 -132.805 -95.6415 -128.552 -4680.44 37.0295 -99.0562 39.443 -4329.15 ENERGY: 1393 2521.6426 3589.1243 5619.5874 9.9006 -89210.3449 1758.1282 0.0000 0.0000 0.0000 -75711.9618 0.0000 -75711.9618 -75711.9618 0.0000 -4566.8956 -4563.8233 329585.6008 -4566.8956 -4563.8233 PRESSURE: 1394 -4668.57 -127.269 -94.6197 -127.269 -4671.16 33.0743 -94.6197 33.0743 -4323.07 GPRESSURE: 1394 -4679.91 -130.207 -92.7426 -124.605 -4672.52 33.0295 -96.1282 34.6268 -4322.77 ENERGY: 1394 2525.8014 3590.3712 5619.2988 9.8433 -89215.9538 1758.9725 0.0000 0.0000 0.0000 -75711.6666 0.0000 -75711.6666 -75711.6666 0.0000 -4554.2686 -4558.3996 329585.6008 -4554.2686 -4558.3996 LINE MINIMIZER BRACKET: DX 0.000694932 0.000694932 DU -5.79962 0.295227 DUDX -13042.9 -4094.93 4875.88 PRESSURE: 1395 -4673.31 -128.727 -95.7351 -128.727 -4679.7 36.3457 -95.7351 36.3457 -4329.12 GPRESSURE: 1395 -4680.85 -131.62 -94.3246 -126.756 -4676.81 35.1741 -97.7264 37.2227 -4326.2 ENERGY: 1395 2522.9804 3589.5021 5619.4471 9.8698 -89212.8438 1758.4640 0.0000 0.0000 0.0000 -75712.5804 0.0000 -75712.5804 -75712.5804 0.0000 -4560.7087 -4561.2875 329585.6008 -4560.7087 -4561.2875 LINE MINIMIZER BRACKET: DX 0.000314807 0.000380126 DU -0.618542 0.913769 DUDX -4094.93 -34.0807 4875.88 PRESSURE: 1396 -4672.77 -128.578 -95.6304 -128.578 -4678.81 36.0304 -95.6304 36.0304 -4328.44 GPRESSURE: 1396 -4680.74 -131.477 -94.1734 -126.536 -4676.38 34.9701 -97.5731 36.975 -4325.83 ENERGY: 1396 2523.2031 3589.5687 5619.4313 9.8666 -89213.1440 1758.5098 0.0000 0.0000 0.0000 -75712.5645 0.0000 -75712.5645 -75712.5645 0.0000 -4560.0068 -4560.9830 329585.6008 -4560.0068 -4560.9830 LINE MINIMIZER BRACKET: DX 0.000314807 3.80126e-05 DU -0.618542 0.0158349 DUDX -4094.93 -34.0807 456.584 PRESSURE: 1397 -4673.26 -128.719 -95.7204 -128.719 -4679.61 36.3169 -95.7204 36.3169 -4329.04 GPRESSURE: 1397 -4680.84 -131.613 -94.3053 -126.74 -4676.76 35.1566 -97.7067 37.2006 -4326.16 ENERGY: 1397 2523.0020 3589.5085 5619.4455 9.8695 -89212.8705 1758.4686 0.0000 0.0000 0.0000 -75712.5764 0.0000 -75712.5764 -75712.5764 0.0000 -4560.6343 -4561.2534 329585.6008 -4560.6343 -4561.2534 LINE MINIMIZER BRACKET: DX 0.000314807 3.80126e-06 DU -0.618542 0.00402322 DUDX -4094.93 -34.0807 15.1181 PRESSURE: 1398 -4673.3 -128.728 -95.7374 -128.728 -4679.69 36.3453 -95.7374 36.3453 -4329.1 GPRESSURE: 1398 -4680.85 -131.621 -94.3264 -126.756 -4676.8 35.1747 -97.7282 37.2229 -4326.19 ENERGY: 1398 2522.9825 3589.5027 5619.4470 9.8697 -89212.8441 1758.4645 0.0000 0.0000 0.0000 -75712.5776 0.0000 -75712.5776 -75712.5776 0.0000 -4560.6985 -4561.2814 329585.6008 -4560.6985 -4561.2814 LINE MINIMIZER BRACKET: DX 0.000314807 3.80126e-07 DU -0.618542 0.0027606 DUDX -4094.93 -34.0807 -29.1463 PRESSURE: 1399 -4673.31 -128.727 -95.7351 -128.727 -4679.7 36.3457 -95.7351 36.3457 -4329.12 GPRESSURE: 1399 -4680.85 -131.62 -94.3246 -126.756 -4676.81 35.1741 -97.7264 37.2227 -4326.2 ENERGY: 1399 2522.9804 3589.5021 5619.4471 9.8698 -89212.8438 1758.4640 0.0000 0.0000 0.0000 -75712.5804 0.0000 -75712.5804 -75712.5804 0.0000 -4560.7087 -4561.2875 329585.6008 -4560.7087 -4561.2875 LINE MINIMIZER REDUCING GRADIENT FROM 13259.6 TO 13.2596 PRESSURE: 1400 -4665.98 -128.93 -95.2194 -128.93 -4673.49 32.9708 -95.2194 32.9708 -4326.47 GPRESSURE: 1400 -4675.34 -131.5 -93.2761 -126.287 -4677.36 32.915 -96.9562 34.8595 -4325.16 TIMING: 1400 CPU: 574.161, 0.381696/step Wall: 574.161, 0.381696/step, 0.275669 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400 2522.6163 3589.2724 5619.2242 9.8362 -89215.8918 1758.5553 0.0000 0.0000 0.0000 -75716.3873 0.0000 -75716.3873 -75716.3873 0.0000 -4555.3143 -4559.2898 329585.6008 -4555.3143 -4559.2898 PRESSURE: 1401 -4659.66 -129.119 -94.7055 -129.119 -4668.19 29.5486 -94.7055 29.5486 -4324.78 GPRESSURE: 1401 -4670.04 -131.347 -92.214 -125.795 -4678.03 30.611 -96.1765 32.4591 -4324.28 ENERGY: 1401 2523.2769 3589.4088 5619.0209 9.8133 -89219.0380 1758.7363 0.0000 0.0000 0.0000 -75718.7818 0.0000 -75718.7818 -75718.7818 0.0000 -4550.8778 -4557.4500 329585.6008 -4550.8778 -4557.4500 PRESSURE: 1402 -4649.83 -129.688 -93.857 -129.688 -4660.06 22.6876 -93.857 22.6876 -4323.99 GPRESSURE: 1402 -4659.84 -131.191 -90.2272 -124.948 -4679.43 26.0124 -94.7663 27.6719 -4322.71 ENERGY: 1402 2527.6724 3590.7786 5618.6739 9.7997 -89225.4142 1759.3743 0.0000 0.0000 0.0000 -75719.1152 0.0000 -75719.1152 -75719.1152 0.0000 -4544.6249 -4553.9948 329585.6008 -4544.6249 -4553.9948 PRESSURE: 1403 -4641.53 -131.047 -92.8207 -131.047 -4653.8 8.80565 -92.8207 8.80565 -4332.47 GPRESSURE: 1403 -4641.18 -130.922 -86.7564 -123.328 -4682.68 16.7556 -92.4687 18.0689 -4320.08 ENERGY: 1403 2548.7787 3597.9036 5618.2191 9.9027 -89238.5484 1761.8104 0.0000 0.0000 0.0000 -75701.9340 0.0000 -75701.9340 -75701.9340 0.0000 -4542.6009 -4547.9847 329585.6008 -4542.6009 -4547.9847 LINE MINIMIZER BRACKET: DX 0.000681926 0.00136385 DU -0.333337 17.1812 DUDX -4684.34 3911.8 21203.9 PRESSURE: 1404 -4653.74 -129.426 -94.1674 -129.426 -4663.26 25.7287 -94.1674 25.7287 -4323.96 GPRESSURE: 1404 -4664.31 -131.259 -91.0516 -125.323 -4678.79 28.0448 -95.334 29.7858 -4323.42 ENERGY: 1404 2525.2126 3589.9892 5618.8183 9.8004 -89222.5763 1759.0446 0.0000 0.0000 0.0000 -75719.7111 0.0000 -75719.7111 -75719.7111 0.0000 -4546.9851 -4555.5052 329585.6008 -4546.9851 -4555.5052 LINE MINIMIZER BRACKET: DX 0.000378837 0.000303089 DU -0.929279 0.595942 DUDX -4684.34 88.3781 3911.8 PRESSURE: 1405 -4654.29 -129.393 -94.2266 -129.393 -4663.75 26.124 -94.2266 26.124 -4324.02 GPRESSURE: 1405 -4664.89 -131.266 -91.1743 -125.37 -4678.75 28.3143 -95.4244 30.0679 -4323.52 ENERGY: 1405 2524.9621 3589.9109 5618.8375 9.8011 -89222.2423 1759.0086 0.0000 0.0000 0.0000 -75719.7221 0.0000 -75719.7221 -75719.7221 0.0000 -4547.3510 -4555.7202 329585.6008 -4547.3510 -4555.7202 LINE MINIMIZER BRACKET: DX 0.000340953 3.78837e-05 DU -0.940278 0.0109991 DUDX -4684.34 -389.336 88.3781 PRESSURE: 1406 -4654.12 -129.392 -94.2087 -129.392 -4663.61 26.0093 -94.2087 26.0093 -4324 GPRESSURE: 1406 -4664.71 -131.254 -91.1383 -125.347 -4678.77 28.2357 -95.3968 29.9852 -4323.49 ENERGY: 1406 2525.0326 3589.9328 5618.8320 9.8009 -89222.3347 1759.0188 0.0000 0.0000 0.0000 -75719.7176 0.0000 -75719.7176 -75719.7176 0.0000 -4547.2413 -4555.6547 329585.6008 -4547.2413 -4555.6547 LINE MINIMIZER BRACKET: DX 0.000340953 1.08504e-05 DU -0.940278 0.00450687 DUDX -4684.34 -389.336 -252.554 PRESSURE: 1407 -4654.29 -129.393 -94.2266 -129.393 -4663.75 26.124 -94.2266 26.124 -4324.02 GPRESSURE: 1407 -4664.89 -131.266 -91.1743 -125.37 -4678.75 28.3143 -95.4244 30.0679 -4323.52 ENERGY: 1407 2524.9621 3589.9109 5618.8375 9.8011 -89222.2423 1759.0086 0.0000 0.0000 0.0000 -75719.7221 0.0000 -75719.7221 -75719.7221 0.0000 -4547.3510 -4555.7202 329585.6008 -4547.3510 -4555.7202 LINE MINIMIZER REDUCING GRADIENT FROM 10929.2 TO 10.9292 PRESSURE: 1408 -4648.15 -130.165 -93.532 -130.165 -4658.55 29.5174 -93.532 29.5174 -4322.01 GPRESSURE: 1408 -4660.23 -133.369 -90.5277 -126.208 -4679.07 30.7229 -95.3296 32.5183 -4321.91 ENERGY: 1408 2523.3275 3589.0626 5618.4179 9.8943 -89226.2095 1759.8323 0.0000 0.0000 0.0000 -75725.6748 0.0000 -75725.6748 -75725.6748 0.0000 -4542.9017 -4553.7384 329585.6008 -4542.9017 -4553.7384 PRESSURE: 1409 -4644.83 -130.884 -92.8634 -130.884 -4656.25 32.7269 -92.8634 32.7269 -4322.93 GPRESSURE: 1409 -4655.85 -135.453 -89.8748 -127.054 -4679.68 33.0187 -95.2363 34.8585 -4320.67 ENERGY: 1409 2524.6060 3589.3919 5618.0684 10.0546 -89230.3744 1760.9365 0.0000 0.0000 0.0000 -75727.3170 0.0000 -75727.3170 -75727.3170 0.0000 -4541.3375 -4552.0645 329585.6008 -4541.3375 -4552.0645 PRESSURE: 1410 -4646.85 -132.089 -91.8286 -132.089 -4660.15 38.9455 -91.8286 38.9455 -4333.25 GPRESSURE: 1410 -4648.1 -139.53 -88.7577 -128.715 -4681.53 37.6022 -95.2907 39.5448 -4318.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 2535.9148 3593.5832 5617.5799 10.5783 -89239.2336 1764.0315 0.0000 0.0000 0.0000 -75717.5460 0.0000 -75717.5460 -75717.5460 0.0000 -4546.7474 -4549.4936 329585.6008 -4546.7474 -4549.4936 LINE MINIMIZER BRACKET: DX 0.000748 0.001496 DU -1.64215 9.771 DUDX -5123.71 696.791 12403.9 PRESSURE: 1411 -4645.11 -130.778 -92.9333 -130.778 -4656.4 32.3882 -92.9333 32.3882 -4322.7 GPRESSURE: 1411 -4656.39 -135.181 -89.9455 -126.93 -4679.62 32.7865 -95.2379 34.6208 -4320.83 ENERGY: 1411 2524.2976 3589.2898 5618.1068 10.0317 -89229.8873 1760.7883 0.0000 0.0000 0.0000 -75727.3730 0.0000 -75727.3730 -75727.3730 0.0000 -4541.4028 -4552.2793 329585.6008 -4541.4028 -4552.2793 LINE MINIMIZER BRACKET: DX 0.000657895 9.01051e-05 DU -1.69821 0.0560606 DUDX -5123.71 -5.39891 696.791 LINE MINIMIZER REDUCING GRADIENT FROM 12845.6 TO 12.8456 PRESSURE: 1412 -4652.63 -131.201 -95.5903 -131.201 -4662.69 28.9653 -95.5903 28.9653 -4317.72 GPRESSURE: 1412 -4661.46 -136.439 -90.77 -128.399 -4677.72 31.2763 -95.2253 33.8945 -4316.07 ENERGY: 1412 2522.9864 3588.9809 5617.7223 10.1848 -89234.7951 1761.3722 0.0000 0.0000 0.0000 -75733.5484 0.0000 -75733.5484 -75733.5484 0.0000 -4544.3465 -4551.7522 329585.6008 -4544.3465 -4551.7522 PRESSURE: 1413 -4663.57 -131.461 -98.3213 -131.461 -4672.24 25.3287 -98.3213 25.3287 -4316.09 GPRESSURE: 1413 -4667.01 -137.58 -91.636 -129.756 -4676.15 29.6172 -95.2581 33.0258 -4311.77 ENERGY: 1413 2524.9560 3589.8247 5617.3933 10.3782 -89239.9776 1762.2874 0.0000 0.0000 0.0000 -75735.1380 0.0000 -75735.1380 -75735.1380 0.0000 -4550.6328 -4551.6426 329585.6008 -4550.6328 -4551.6426 PRESSURE: 1414 -4695.05 -131.794 -104.327 -131.794 -4700.35 17.6878 -104.327 17.6878 -4322.59 GPRESSURE: 1414 -4678.93 -139.863 -93.7889 -132.465 -4673.2 26.1348 -95.7971 31.0789 -4304.28 ENERGY: 1414 2538.7642 3594.9735 5616.9022 10.8870 -89250.7340 1765.1749 0.0000 0.0000 0.0000 -75724.0322 0.0000 -75724.0322 -75724.0322 0.0000 -4572.6633 -4552.1369 329585.6008 -4572.6633 -4552.1369 LINE MINIMIZER BRACKET: DX 0.000666607 0.00133321 DU -1.58964 11.1059 DUDX -5838.99 1195.34 15382.6 PRESSURE: 1415 -4661.56 -131.388 -97.8422 -131.388 -4670.42 25.9607 -97.8422 25.9607 -4316.13 GPRESSURE: 1415 -4666.1 -137.355 -91.471 -129.496 -4676.39 29.9136 -95.2301 33.1922 -4312.45 ENERGY: 1415 2524.3988 3589.6037 5617.4444 10.3431 -89239.1098 1762.1109 0.0000 0.0000 0.0000 -75735.2089 0.0000 -75735.2089 -75735.2089 0.0000 -4549.3710 -4551.6509 329585.6008 -4549.3710 -4551.6509 LINE MINIMIZER BRACKET: DX 0.00055532 0.000111287 DU -1.6605 0.0708601 DUDX -5838.99 18.6 1195.34 PRESSURE: 1416 -4660.58 -131.349 -97.6247 -131.349 -4669.57 26.2534 -97.6247 26.2534 -4316.23 GPRESSURE: 1416 -4665.64 -137.242 -91.4108 -129.362 -4676.54 30.0403 -95.2372 33.2522 -4312.84 ENERGY: 1416 2524.1551 3589.5054 5617.4704 10.3260 -89238.6951 1762.0265 0.0000 0.0000 0.0000 -75735.2117 0.0000 -75735.2117 -75735.2117 0.0000 -4548.7941 -4551.6766 329585.6008 -4548.7941 -4551.6766 LINE MINIMIZER BRACKET: DX 0.000499788 5.5532e-05 DU -1.66336 0.00285696 DUDX -5838.99 -568.261 18.6 PRESSURE: 1417 -4661.03 -131.367 -97.7306 -131.367 -4669.94 26.1241 -97.7306 26.1241 -4316.18 GPRESSURE: 1417 -4665.85 -137.294 -91.4455 -129.424 -4676.45 29.9869 -95.2395 33.2301 -4312.66 ENERGY: 1417 2524.2640 3589.5495 5617.4585 10.3338 -89238.8779 1762.0649 0.0000 0.0000 0.0000 -75735.2072 0.0000 -75735.2072 -75735.2072 0.0000 -4549.0473 -4551.6558 329585.6008 -4549.0473 -4551.6558 LINE MINIMIZER BRACKET: DX 0.000499788 2.54609e-05 DU -1.66336 0.00447935 DUDX -5838.99 -568.261 -299.29 PRESSURE: 1418 -4660.58 -131.349 -97.6247 -131.349 -4669.57 26.2534 -97.6247 26.2534 -4316.23 GPRESSURE: 1418 -4665.64 -137.242 -91.4108 -129.362 -4676.54 30.0403 -95.2372 33.2522 -4312.84 ENERGY: 1418 2524.1551 3589.5054 5617.4704 10.3260 -89238.6951 1762.0265 0.0000 0.0000 0.0000 -75735.2117 0.0000 -75735.2117 -75735.2117 0.0000 -4548.7941 -4551.6766 329585.6008 -4548.7941 -4551.6766 LINE MINIMIZER REDUCING GRADIENT FROM 15502.5 TO 15.5025 PRESSURE: 1419 -4677.02 -132.123 -102.503 -132.123 -4689.83 20.4751 -102.503 20.4751 -4330.14 GPRESSURE: 1419 -4673.76 -137.895 -94.1837 -131.052 -4684.95 26.442 -97.1344 30.662 -4321.78 ENERGY: 1419 2524.3350 3589.1859 5617.0925 10.3327 -89245.6200 1762.7183 0.0000 0.0000 0.0000 -75741.9556 0.0000 -75741.9556 -75741.9556 0.0000 -4565.6609 -4560.1655 329585.6008 -4565.6609 -4560.1655 PRESSURE: 1420 -4697.12 -132.934 -107.596 -132.934 -4713.54 14.5818 -107.596 14.5818 -4347.95 GPRESSURE: 1420 -4682.17 -138.675 -97.1475 -132.867 -4693.4 22.8023 -99.2245 28.0423 -4331.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 2528.4189 3590.2039 5616.7857 10.3844 -89252.7184 1763.8100 0.0000 0.0000 0.0000 -75743.1155 0.0000 -75743.1155 -75743.1155 0.0000 -4586.2060 -4568.9183 329585.6008 -4586.2060 -4568.9183 PRESSURE: 1421 -4748.5 -134.425 -117.908 -134.425 -4771.64 2.58989 -117.908 2.58989 -4395.56 GPRESSURE: 1421 -4699.99 -140.402 -103.087 -136.676 -4710.71 15.5885 -103.443 22.8361 -4351.68 ENERGY: 1421 2548.3373 3596.2629 5616.3836 10.6236 -89267.7117 1767.2846 0.0000 0.0000 0.0000 -75728.8196 0.0000 -75728.8196 -75728.8196 0.0000 -4638.5672 -4587.4580 329585.6008 -4638.5672 -4587.4580 LINE MINIMIZER BRACKET: DX 0.000615586 0.00123117 DU -1.15992 14.2959 DUDX -6508.55 2529.56 20792.3 PRESSURE: 1422 -4690.95 -132.703 -106.136 -132.703 -4706.38 16.2806 -106.136 16.2806 -4342.47 GPRESSURE: 1422 -4679.69 -138.447 -96.3019 -132.341 -4690.96 23.8461 -98.6298 28.7946 -4328.46 ENERGY: 1422 2526.8492 3589.7754 5616.8664 10.3650 -89250.6573 1763.4550 0.0000 0.0000 0.0000 -75743.3464 0.0000 -75743.3464 -75743.3464 0.0000 -4579.9330 -4566.3727 329585.6008 -4579.9330 -4566.3727 LINE MINIMIZER BRACKET: DX 0.00043919 0.000176396 DU -1.39081 0.230884 DUDX -6508.55 -66.0881 2529.56 PRESSURE: 1423 -4691.56 -132.726 -106.277 -132.726 -4707.07 16.1141 -106.277 16.1141 -4342.99 GPRESSURE: 1423 -4679.95 -138.468 -96.381 -132.392 -4691.19 23.7453 -98.6837 28.7226 -4328.72 ENERGY: 1423 2526.9917 3589.8133 5616.8580 10.3668 -89250.8577 1763.4889 0.0000 0.0000 0.0000 -75743.3390 0.0000 -75743.3390 -75743.3390 0.0000 -4580.5408 -4566.6209 329585.6008 -4580.5408 -4566.6209 LINE MINIMIZER BRACKET: DX 0.00043919 1.76396e-05 DU -1.39081 0.00742244 DUDX -6508.55 -66.0881 193.401 PRESSURE: 1424 -4691.01 -132.703 -106.144 -132.703 -4706.45 16.2654 -106.144 16.2654 -4342.51 GPRESSURE: 1424 -4679.72 -138.446 -96.303 -132.343 -4690.98 23.8375 -98.6281 28.789 -4328.48 ENERGY: 1424 2526.8633 3589.7791 5616.8655 10.3652 -89250.6768 1763.4584 0.0000 0.0000 0.0000 -75743.3453 0.0000 -75743.3453 -75743.3453 0.0000 -4579.9930 -4566.3969 329585.6008 -4579.9930 -4566.3969 LINE MINIMIZER BRACKET: DX 0.00043919 1.76396e-06 DU -1.39081 0.00110925 DUDX -6508.55 -66.0881 -40.1214 PRESSURE: 1425 -4690.95 -132.703 -106.136 -132.703 -4706.38 16.2806 -106.136 16.2806 -4342.47 GPRESSURE: 1425 -4679.69 -138.447 -96.3019 -132.341 -4690.96 23.8461 -98.6298 28.7946 -4328.46 ENERGY: 1425 2526.8492 3589.7754 5616.8664 10.3650 -89250.6573 1763.4550 0.0000 0.0000 0.0000 -75743.3464 0.0000 -75743.3464 -75743.3464 0.0000 -4579.9330 -4566.3727 329585.6008 -4579.9330 -4566.3727 LINE MINIMIZER REDUCING GRADIENT FROM 13423.4 TO 13.4234 PRESSURE: 1426 -4703.56 -128.807 -102.257 -128.807 -4723.2 16.8896 -102.257 16.8896 -4352.2 GPRESSURE: 1426 -4684.07 -134.259 -94.3064 -128.901 -4704.27 23.4321 -96.001 27.9317 -4334.84 ENERGY: 1426 2526.9529 3588.9451 5616.5521 10.1970 -89257.5873 1765.3142 0.0000 0.0000 0.0000 -75749.6259 0.0000 -75749.6259 -75749.6259 0.0000 -4592.9869 -4574.3952 329585.6008 -4592.9869 -4574.3952 PRESSURE: 1427 -4719.38 -124.86 -98.5212 -124.86 -4743.26 17.2556 -98.5212 17.2556 -4365.16 GPRESSURE: 1427 -4688.7 -130.113 -92.4015 -125.512 -4717.78 22.8814 -93.4639 26.9262 -4341.41 ENERGY: 1427 2530.3471 3589.3171 5616.3175 10.1124 -89264.6477 1767.5283 0.0000 0.0000 0.0000 -75751.0252 0.0000 -75751.0252 -75751.0252 0.0000 -4609.2639 -4582.6315 329585.6008 -4609.2639 -4582.6315 PRESSURE: 1428 -4760.37 -116.373 -91.1531 -116.373 -4793.36 17.3573 -91.1531 17.3573 -4400.81 GPRESSURE: 1428 -4698.42 -121.546 -88.5151 -118.491 -4745.74 21.4309 -88.3547 24.5475 -4355.22 ENERGY: 1428 2547.0278 3593.6648 5616.0870 10.1922 -89279.2512 1773.1063 0.0000 0.0000 0.0000 -75739.1731 0.0000 -75739.1731 -75739.1731 0.0000 -4651.5140 -4599.7952 329585.6008 -4651.5140 -4599.7952 LINE MINIMIZER BRACKET: DX 0.000643074 0.00128615 DU -1.3993 11.8521 DUDX -5935.26 1581.19 16743.4 PRESSURE: 1429 -4715.74 -125.759 -99.2885 -125.759 -4738.72 17.2013 -99.2885 17.2013 -4362.2 GPRESSURE: 1429 -4687.66 -131.045 -92.792 -126.285 -4714.87 23.0104 -93.9823 27.1523 -4340.05 ENERGY: 1429 2529.3594 3589.1390 5616.3603 10.1233 -89263.1361 1767.0319 0.0000 0.0000 0.0000 -75751.1222 0.0000 -75751.1222 -75751.1222 0.0000 -4605.5543 -4580.8628 329585.6008 -4605.5543 -4580.8628 LINE MINIMIZER BRACKET: DX 0.000507756 0.000135318 DU -1.49629 0.0969928 DUDX -5935.26 -3.33578 1581.19 LINE MINIMIZER REDUCING GRADIENT FROM 12974.4 TO 12.9744 PRESSURE: 1430 -4713.33 -125.797 -101.375 -125.797 -4742.5 18.4718 -101.375 18.4718 -4356.26 GPRESSURE: 1430 -4684.32 -128.72 -94.9344 -126.065 -4718.17 21.5818 -95.069 24.2001 -4334.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 2526.9508 3588.9229 5616.1620 10.0435 -89267.4607 1768.1014 0.0000 0.0000 0.0000 -75757.2800 0.0000 -75757.2800 -75757.2800 0.0000 -4604.0283 -4578.8640 329585.6008 -4604.0283 -4578.8640 PRESSURE: 1431 -4713.88 -125.799 -103.481 -125.799 -4749.57 19.5611 -103.481 19.5611 -4353.29 GPRESSURE: 1431 -4681.16 -126.414 -97.0731 -125.873 -4721.9 20.0388 -96.1613 21.1168 -4328.29 ENERGY: 1431 2527.5556 3589.7727 5616.0306 10.0102 -89271.9857 1769.5015 0.0000 0.0000 0.0000 -75759.1152 0.0000 -75759.1152 -75759.1152 0.0000 -4605.5829 -4577.1179 329585.6008 -4605.5829 -4577.1179 PRESSURE: 1432 -4724.46 -125.43 -108.046 -125.43 -4772.43 21.2888 -108.046 21.2888 -4356.58 GPRESSURE: 1432 -4675.9 -121.621 -101.618 -125.297 -4729.49 16.7046 -98.6065 14.6452 -4317.37 ENERGY: 1432 2537.8326 3594.6690 5615.9680 10.0820 -89281.6117 1773.3829 0.0000 0.0000 0.0000 -75749.6771 0.0000 -75749.6771 -75749.6771 0.0000 -4617.8196 -4574.2534 329585.6008 -4617.8196 -4574.2534 LINE MINIMIZER BRACKET: DX 0.000643051 0.0012861 DU -1.83515 9.43802 DUDX -6263.23 482.446 14118.7 PRESSURE: 1433 -4713.76 -125.789 -103.239 -125.789 -4748.75 19.4788 -103.239 19.4788 -4353.49 GPRESSURE: 1433 -4681.53 -126.632 -96.829 -125.879 -4721.55 20.2183 -96.0197 21.4472 -4328.9 ENERGY: 1433 2527.3594 3589.6398 5616.0407 10.0114 -89271.5617 1769.3460 0.0000 0.0000 0.0000 -75759.1644 0.0000 -75759.1644 -75759.1644 0.0000 -4605.3334 -4577.3250 329585.6008 -4605.3334 -4577.3250 LINE MINIMIZER BRACKET: DX 0.000578746 6.43051e-05 DU -1.88438 0.0492361 DUDX -6263.23 -194.034 482.446 PRESSURE: 1434 -4713.77 -125.789 -103.263 -125.789 -4748.83 19.4938 -103.263 19.4938 -4353.45 GPRESSURE: 1434 -4681.5 -126.609 -96.853 -125.876 -4721.58 20.2069 -96.0342 21.4201 -4328.83 ENERGY: 1434 2527.3779 3589.6527 5616.0397 10.0113 -89271.6015 1769.3616 0.0000 0.0000 0.0000 -75759.1585 0.0000 -75759.1585 -75759.1585 0.0000 -4605.3538 -4577.3008 329585.6008 -4605.3538 -4577.3008 LINE MINIMIZER BRACKET: DX 0.000578746 6.50068e-06 DU -1.88438 0.00593316 DUDX -6263.23 -194.034 -125.71 PRESSURE: 1435 -4713.76 -125.789 -103.239 -125.789 -4748.75 19.4788 -103.239 19.4788 -4353.49 GPRESSURE: 1435 -4681.53 -126.632 -96.829 -125.879 -4721.55 20.2183 -96.0197 21.4472 -4328.9 ENERGY: 1435 2527.3594 3589.6398 5616.0407 10.0114 -89271.5617 1769.3460 0.0000 0.0000 0.0000 -75759.1644 0.0000 -75759.1644 -75759.1644 0.0000 -4605.3334 -4577.3250 329585.6008 -4605.3334 -4577.3250 LINE MINIMIZER REDUCING GRADIENT FROM 14456.1 TO 14.4561 PRESSURE: 1436 -4707.3 -130.491 -104.384 -130.491 -4727.68 21.8321 -104.384 21.8321 -4350.02 GPRESSURE: 1436 -4681.69 -130.259 -97.9893 -131.538 -4703.56 20.8373 -96.1742 22.5457 -4327.54 ENERGY: 1436 2525.3465 3589.7376 5615.8152 10.0219 -89276.9854 1770.8581 0.0000 0.0000 0.0000 -75765.2061 0.0000 -75765.2061 -75765.2061 0.0000 -4595.0013 -4570.9292 329585.6008 -4595.0013 -4570.9292 PRESSURE: 1437 -4704.39 -135.117 -105.467 -135.117 -4709.85 23.8828 -105.467 23.8828 -4349.91 GPRESSURE: 1437 -4682.34 -133.892 -99.0955 -137.195 -4685.73 21.2953 -96.2595 23.472 -4326.51 ENERGY: 1437 2527.1817 3591.0942 5615.6573 10.0703 -89282.6147 1772.7484 0.0000 0.0000 0.0000 -75765.8629 0.0000 -75765.8629 -75765.8629 0.0000 -4588.0495 -4564.8608 329585.6008 -4588.0495 -4564.8608 PRESSURE: 1438 -4709.37 -144.042 -107.898 -144.042 -4683.92 27.5296 -107.898 27.5296 -4360.13 GPRESSURE: 1438 -4685.3 -141.069 -101.606 -148.433 -4650.58 22.1834 -96.7015 25.2584 -4325.79 ENERGY: 1438 2542.4297 3597.5835 5615.5437 10.2827 -89294.7554 1777.7880 0.0000 0.0000 0.0000 -75751.1278 0.0000 -75751.1278 -75751.1278 0.0000 -4584.4771 -4553.8896 329585.6008 -4584.4771 -4553.8896 LINE MINIMIZER BRACKET: DX 0.000606248 0.0012125 DU -0.656789 14.7351 DUDX -5632.37 3241.51 21202.8 PRESSURE: 1439 -4705.09 -133.395 -105.081 -133.395 -4716.18 23.1283 -105.081 23.1283 -4349.53 GPRESSURE: 1439 -4682.06 -132.53 -98.7004 -135.079 -4692.42 21.1233 -96.2498 23.1256 -4326.84 ENERGY: 1439 2526.0428 3590.4383 5615.7085 10.0477 -89280.4886 1771.9939 0.0000 0.0000 0.0000 -75766.2574 0.0000 -75766.2574 -75766.2574 0.0000 -4590.2692 -4567.1053 329585.6008 -4590.2692 -4567.1053 LINE MINIMIZER BRACKET: DX 0.000379056 0.000227193 DU -1.05127 0.394484 DUDX -5632.37 -90.9436 3241.51 PRESSURE: 1440 -4704.97 -133.569 -105.124 -133.569 -4715.54 23.192 -105.124 23.192 -4349.53 GPRESSURE: 1440 -4682.06 -132.669 -98.7428 -135.291 -4691.76 21.1282 -96.2547 23.147 -4326.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 2526.1323 3590.4960 5615.7030 10.0497 -89280.6906 1772.0668 0.0000 0.0000 0.0000 -75766.2428 0.0000 -75766.2428 -75766.2428 0.0000 -4590.0151 -4566.8686 329585.6008 -4590.0151 -4566.8686 LINE MINIMIZER BRACKET: DX 0.000379056 2.27193e-05 DU -1.05127 0.0145736 DUDX -5632.37 -90.9436 241.79 PRESSURE: 1441 -4705.07 -133.409 -105.088 -133.409 -4716.11 23.129 -105.088 23.129 -4349.53 GPRESSURE: 1441 -4682.05 -132.54 -98.7067 -135.097 -4692.34 21.1177 -96.2525 23.122 -4326.83 ENERGY: 1441 2526.0515 3590.4440 5615.7080 10.0479 -89280.5013 1772.0011 0.0000 0.0000 0.0000 -75766.2488 0.0000 -75766.2488 -75766.2488 0.0000 -4590.2348 -4567.0725 329585.6008 -4590.2348 -4567.0725 LINE MINIMIZER BRACKET: DX 0.000379056 2.27193e-06 DU -1.05127 0.00860661 DUDX -5632.37 -90.9436 -57.675 PRESSURE: 1442 -4705.09 -133.395 -105.081 -133.395 -4716.18 23.1283 -105.081 23.1283 -4349.53 GPRESSURE: 1442 -4682.06 -132.53 -98.7004 -135.079 -4692.42 21.1233 -96.2498 23.1256 -4326.84 ENERGY: 1442 2526.0428 3590.4383 5615.7085 10.0477 -89280.4886 1771.9939 0.0000 0.0000 0.0000 -75766.2574 0.0000 -75766.2574 -75766.2574 0.0000 -4590.2692 -4567.1053 329585.6008 -4590.2692 -4567.1053 LINE MINIMIZER REDUCING GRADIENT FROM 14680.6 TO 14.6806 PRESSURE: 1443 -4686.29 -128.45 -104.508 -128.45 -4706.14 22.4989 -104.508 22.4989 -4336.52 GPRESSURE: 1443 -4673.52 -128.557 -100.355 -131.649 -4693.66 18.1303 -96.9548 22.4025 -4320.14 ENERGY: 1443 2525.5184 3590.2001 5615.3985 10.0777 -89288.0969 1774.4410 0.0000 0.0000 0.0000 -75772.4611 0.0000 -75772.4611 -75772.4611 0.0000 -4576.3173 -4562.4387 329585.6008 -4576.3173 -4562.4387 PRESSURE: 1444 -4671.05 -123.479 -104.11 -123.479 -4699.62 21.6698 -104.11 21.6698 -4326.93 GPRESSURE: 1444 -4665.37 -124.608 -102.216 -128.255 -4695.26 15.0246 -97.8578 21.5324 -4313.81 ENERGY: 1444 2528.3612 3591.2232 5615.1575 10.1694 -89296.0337 1777.3088 0.0000 0.0000 0.0000 -75773.8136 0.0000 -75773.8136 -75773.8136 0.0000 -4565.8657 -4558.1464 329585.6008 -4565.8657 -4558.1464 PRESSURE: 1445 -4650.9 -113.217 -103.453 -113.217 -4696.05 19.4716 -103.453 19.4716 -4317.71 GPRESSURE: 1445 -4649.96 -116.552 -106.147 -121.316 -4698.39 8.51922 -99.8516 19.4294 -4301.93 ENERGY: 1445 2544.1780 3597.0624 5614.8780 10.5365 -89312.5321 1784.4664 0.0000 0.0000 0.0000 -75761.4109 0.0000 -75761.4109 -75761.4109 0.0000 -4554.8851 -4550.0912 329585.6008 -4554.8851 -4550.0912 LINE MINIMIZER BRACKET: DX 0.000593929 0.00118786 DU -1.35252 12.4027 DUDX -6379.25 1985.42 18981.8 PRESSURE: 1446 -4674.27 -124.653 -104.173 -124.653 -4700.79 21.8767 -104.173 21.8767 -4328.83 GPRESSURE: 1446 -4667.22 -125.541 -101.751 -129.056 -4694.82 15.7526 -97.6169 21.7454 -4315.22 ENERGY: 1446 2527.3981 3590.8722 5615.2075 10.1425 -89294.1333 1776.6015 0.0000 0.0000 0.0000 -75773.9115 0.0000 -75773.9115 -75773.9115 0.0000 -4567.9625 -4559.0885 329585.6008 -4567.9625 -4559.0885 LINE MINIMIZER BRACKET: DX 0.000455612 0.000138317 DU -1.45045 0.0979247 DUDX -6379.25 30.434 1985.42 PRESSURE: 1447 -4675.42 -125.051 -104.213 -125.051 -4701.24 21.9177 -104.213 21.9177 -4329.54 GPRESSURE: 1447 -4667.87 -125.861 -101.617 -129.332 -4694.71 15.9683 -97.5572 21.7864 -4315.74 ENERGY: 1447 2527.1209 3590.7716 5615.2248 10.1344 -89293.5450 1776.3738 0.0000 0.0000 0.0000 -75773.9195 0.0000 -75773.9195 -75773.9195 0.0000 -4568.7338 -4559.4409 329585.6008 -4568.7338 -4559.4409 LINE MINIMIZER BRACKET: DX 0.000410051 4.55612e-05 DU -1.45837 0.0079248 DUDX -6379.25 -612.576 30.434 PRESSURE: 1448 -4674.98 -124.906 -104.208 -124.906 -4701.08 21.9001 -104.208 21.9001 -4329.26 GPRESSURE: 1448 -4667.63 -125.747 -101.68 -129.235 -4694.76 15.8814 -97.5907 21.7678 -4315.54 ENERGY: 1448 2527.2265 3590.8099 5615.2180 10.1375 -89293.7804 1776.4622 0.0000 0.0000 0.0000 -75773.9263 0.0000 -75773.9263 -75773.9263 0.0000 -4568.4386 -4559.3103 329585.6008 -4568.4386 -4559.3103 LINE MINIMIZER BRACKET: DX 1.77427e-05 2.78185e-05 DU -0.00685993 0.0147847 DUDX -612.576 -362.198 30.434 PRESSURE: 1449 -4674.82 -124.856 -104.204 -124.856 -4701.01 21.9042 -104.204 21.9042 -4329.17 GPRESSURE: 1449 -4667.54 -125.705 -101.697 -129.2 -4694.77 15.8641 -97.599 21.7724 -4315.47 ENERGY: 1449 2527.2607 3590.8223 5615.2159 10.1385 -89293.8457 1776.4903 0.0000 0.0000 0.0000 -75773.9180 0.0000 -75773.9180 -75773.9180 0.0000 -4568.3343 -4559.2582 329585.6008 -4568.3343 -4559.2582 LINE MINIMIZER BRACKET: DX 1.77427e-05 5.63734e-06 DU -0.00685993 0.00829076 DUDX -612.576 -362.198 -282.64 PRESSURE: 1450 -4674.98 -124.906 -104.208 -124.906 -4701.08 21.9001 -104.208 21.9001 -4329.26 GPRESSURE: 1450 -4667.63 -125.747 -101.68 -129.235 -4694.76 15.8814 -97.5907 21.7678 -4315.54 TIMING: 1450 CPU: 593.365, 0.384079/step Wall: 593.365, 0.384079/step, 0.272056 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450 2527.2265 3590.8099 5615.2180 10.1375 -89293.7804 1776.4622 0.0000 0.0000 0.0000 -75773.9263 0.0000 -75773.9263 -75773.9263 0.0000 -4568.4386 -4559.3103 329585.6008 -4568.4386 -4559.3103 LINE MINIMIZER REDUCING GRADIENT FROM 12343.4 TO 12.3434 PRESSURE: 1451 -4658.47 -125.597 -103.315 -125.597 -4684.62 23.7458 -103.315 23.7458 -4321.49 GPRESSURE: 1451 -4660.39 -125.545 -102.539 -128.952 -4692.19 14.6436 -97.6298 21.1178 -4314.44 ENERGY: 1451 2526.6411 3590.4654 5614.8972 10.1337 -89301.2460 1779.0271 0.0000 0.0000 0.0000 -75780.0815 0.0000 -75780.0815 -75780.0815 0.0000 -4554.8592 -4555.6726 329585.6008 -4554.8592 -4555.6726 PRESSURE: 1452 -4644.71 -126.135 -102.383 -126.135 -4670.67 25.4347 -102.383 25.4347 -4316.47 GPRESSURE: 1452 -4653.24 -125.204 -103.412 -128.534 -4689.44 13.4159 -97.6716 20.4562 -4313.51 ENERGY: 1452 2528.6402 3591.0081 5614.6361 10.1719 -89308.8532 1781.9710 0.0000 0.0000 0.0000 -75782.4259 0.0000 -75782.4259 -75782.4259 0.0000 -4543.9472 -4552.0631 329585.6008 -4543.9472 -4552.0631 PRESSURE: 1453 -4625.41 -126.867 -100.491 -126.867 -4650.25 28.3317 -100.491 28.3317 -4314.56 GPRESSURE: 1453 -4639.22 -124.257 -105.284 -127.423 -4683.33 10.9453 -97.8723 19.0498 -4312.02 ENERGY: 1453 2540.3780 3594.7594 5614.2930 10.3743 -89324.5680 1789.1406 0.0000 0.0000 0.0000 -75775.6226 0.0000 -75775.6226 -75775.6226 0.0000 -4530.0742 -4544.8558 329585.6008 -4530.0742 -4544.8558 LINE MINIMIZER BRACKET: DX 0.00064546 0.00129092 DU -2.34437 6.80326 DUDX -6545.61 -709.845 11131.5 PRESSURE: 1454 -4642.38 -126.234 -102.15 -126.234 -4668.21 25.7659 -102.15 25.7659 -4315.76 GPRESSURE: 1454 -4651.92 -125.132 -103.547 -128.451 -4688.9 13.1817 -97.641 20.3321 -4313.31 ENERGY: 1454 2529.3497 3591.2232 5614.5911 10.1846 -89310.4220 1782.6082 0.0000 0.0000 0.0000 -75782.4652 0.0000 -75782.4652 -75782.4652 0.0000 -4542.1176 -4551.3761 329585.6008 -4542.1176 -4551.3761 LINE MINIMIZER BRACKET: DX 0.000129092 0.00116183 DU -0.0392968 6.84256 DUDX -709.845 462.981 11131.5 PRESSURE: 1455 -4643.05 -126.201 -102.233 -126.201 -4668.92 25.6703 -102.233 25.6703 -4315.97 GPRESSURE: 1455 -4652.29 -125.151 -103.519 -128.472 -4689.04 13.2563 -97.6621 20.3719 -4313.38 ENERGY: 1455 2529.1248 3591.1546 5614.6044 10.1806 -89309.9354 1782.4143 0.0000 0.0000 0.0000 -75782.4568 0.0000 -75782.4568 -75782.4568 0.0000 -4542.6434 -4551.5689 329585.6008 -4542.6434 -4551.5689 LINE MINIMIZER BRACKET: DX 3.89418e-05 0.00116183 DU -0.00840867 6.84256 DUDX 108.847 462.981 11131.5 PRESSURE: 1456 -4642.38 -126.234 -102.15 -126.234 -4668.21 25.7659 -102.15 25.7659 -4315.76 GPRESSURE: 1456 -4651.92 -125.132 -103.547 -128.451 -4688.9 13.1817 -97.641 20.3321 -4313.31 ENERGY: 1456 2529.3497 3591.2232 5614.5911 10.1846 -89310.4220 1782.6082 0.0000 0.0000 0.0000 -75782.4652 0.0000 -75782.4652 -75782.4652 0.0000 -4542.1176 -4551.3761 329585.6008 -4542.1176 -4551.3761 LINE MINIMIZER REDUCING GRADIENT FROM 14510.5 TO 14.5105 PRESSURE: 1457 -4636.41 -130.62 -104.679 -130.62 -4662.85 28.0462 -104.679 28.0462 -4309.45 GPRESSURE: 1457 -4650.57 -126.758 -106.949 -130.665 -4685.42 17.4688 -100.716 25.1706 -4309.52 ENERGY: 1457 2527.5899 3591.0470 5614.2889 10.1859 -89317.9034 1786.2459 0.0000 0.0000 0.0000 -75788.5458 0.0000 -75788.5458 -75788.5458 0.0000 -4536.2377 -4548.5032 329585.6008 -4536.2377 -4548.5032 PRESSURE: 1458 -4633.82 -134.762 -107.199 -134.762 -4660.64 30.2769 -107.199 30.2769 -4306.37 GPRESSURE: 1458 -4649.38 -128.159 -110.388 -132.667 -4681.86 21.8026 -103.822 30.0586 -4305.86 ENERGY: 1458 2528.6325 3591.8285 5614.0442 10.2351 -89325.6593 1790.4232 0.0000 0.0000 0.0000 -75790.4958 0.0000 -75790.4958 -75790.4958 0.0000 -4533.6101 -4545.7018 329585.6008 -4533.6101 -4545.7018 PRESSURE: 1459 -4638.63 -142.468 -111.981 -142.468 -4664.77 34.4352 -111.981 34.4352 -4310.42 GPRESSURE: 1459 -4647.38 -130.452 -117.139 -136.142 -4673.53 30.4693 -109.894 39.7984 -4299.37 ENERGY: 1459 2539.1564 3596.2609 5613.7265 10.4775 -89342.0504 1800.6519 0.0000 0.0000 0.0000 -75781.7773 0.0000 -75781.7773 -75781.7773 0.0000 -4537.9380 -4540.0931 329585.6008 -4537.9380 -4540.0931 LINE MINIMIZER BRACKET: DX 0.000569072 0.00113814 DU -1.95006 8.7185 DUDX -7249.27 108.799 15239 PRESSURE: 1460 -4633.93 -134.353 -106.971 -134.353 -4660.71 30.0756 -106.971 30.0756 -4306.52 GPRESSURE: 1460 -4649.5 -128.023 -110.068 -132.474 -4682.21 21.3871 -103.534 29.5889 -4306.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 2528.4020 3591.7073 5614.0661 10.2280 -89324.8620 1789.9796 0.0000 0.0000 0.0000 -75790.4791 0.0000 -75790.4791 -75790.4791 0.0000 -4533.7173 -4545.9689 329585.6008 -4533.7173 -4545.9689 LINE MINIMIZER BRACKET: DX 5.69072e-05 0.00113814 DU -0.0167107 8.7185 DUDX -631.875 108.799 15239 PRESSURE: 1461 -4633.83 -134.698 -107.169 -134.698 -4660.63 30.2491 -107.169 30.2491 -4306.39 GPRESSURE: 1461 -4649.4 -128.132 -110.344 -132.634 -4681.9 21.7462 -103.783 29.9943 -4305.9 ENERGY: 1461 2528.5997 3591.8115 5614.0471 10.2341 -89325.5478 1790.3629 0.0000 0.0000 0.0000 -75790.4924 0.0000 -75790.4924 -75790.4924 0.0000 -4533.6186 -4545.7336 329585.6008 -4533.6186 -4545.7336 LINE MINIMIZER BRACKET: DX 7.69223e-06 0.00113814 DU -0.00337691 8.7185 DUDX 8.52263 108.799 15239 PRESSURE: 1462 -4633.82 -134.762 -107.199 -134.762 -4660.64 30.2769 -107.199 30.2769 -4306.37 GPRESSURE: 1462 -4649.38 -128.159 -110.388 -132.667 -4681.86 21.8026 -103.822 30.0586 -4305.86 ENERGY: 1462 2528.6325 3591.8285 5614.0442 10.2351 -89325.6593 1790.4232 0.0000 0.0000 0.0000 -75790.4958 0.0000 -75790.4958 -75790.4958 0.0000 -4533.6101 -4545.7018 329585.6008 -4533.6101 -4545.7018 LINE MINIMIZER REDUCING GRADIENT FROM 13674.9 TO 13.6749 PRESSURE: 1463 -4638.73 -133.336 -106.666 -133.336 -4671.23 27.7932 -106.666 27.7932 -4301.19 GPRESSURE: 1463 -4653.43 -126.715 -109.856 -130.597 -4683.28 22.9645 -103.744 30.645 -4302.9 ENERGY: 1463 2527.1894 3590.7089 5613.7368 10.1749 -89332.5679 1794.4084 0.0000 0.0000 0.0000 -75796.3496 0.0000 -75796.3496 -75796.3496 0.0000 -4537.0478 -4546.5364 329585.6008 -4537.0478 -4546.5364 PRESSURE: 1464 -4646.61 -131.855 -106.027 -131.855 -4684.64 25.2394 -106.027 25.2394 -4298.82 GPRESSURE: 1464 -4657.51 -125.202 -109.306 -128.443 -4684.48 24.1511 -103.632 31.2486 -4299.97 ENERGY: 1464 2528.8778 3590.6509 5613.4896 10.1564 -89339.5889 1798.9095 0.0000 0.0000 0.0000 -75797.5047 0.0000 -75797.5047 -75797.5047 0.0000 -4543.3581 -4547.3194 329585.6008 -4543.3581 -4547.3194 PRESSURE: 1465 -4672.2 -128.471 -104.594 -128.471 -4719.54 20.196 -104.594 20.196 -4302.69 GPRESSURE: 1465 -4666.67 -121.699 -108.302 -123.641 -4685.79 26.8557 -103.453 32.7966 -4294.32 ENERGY: 1465 2541.6873 3593.7196 5613.1743 10.2418 -89354.3208 1809.6767 0.0000 0.0000 0.0000 -75785.8211 0.0000 -75785.8211 -75785.8211 0.0000 -4564.8094 -4548.9255 329585.6008 -4564.8094 -4548.9255 LINE MINIMIZER BRACKET: DX 0.000592255 0.00118451 DU -1.15509 11.6836 DUDX -5958.13 1846.49 17798.2 PRESSURE: 1466 -4644.47 -132.247 -106.189 -132.247 -4681.12 25.8768 -106.189 25.8768 -4299.06 GPRESSURE: 1466 -4656.57 -125.602 -109.44 -129 -4684.21 23.8713 -103.657 31.1086 -4300.6 ENERGY: 1466 2528.1787 3590.5674 5613.5442 10.1571 -89337.8631 1797.7648 0.0000 0.0000 0.0000 -75797.6509 0.0000 -75797.6509 -75797.6509 0.0000 -4541.5522 -4547.1262 329585.6008 -4541.5522 -4547.1262 LINE MINIMIZER BRACKET: DX 0.00044824 0.000144015 DU -1.30132 0.146232 DUDX -5958.13 -60.3958 1846.49 PRESSURE: 1467 -4644.69 -132.2 -106.181 -132.2 -4681.47 25.8104 -106.181 25.8104 -4299.04 GPRESSURE: 1467 -4656.68 -125.554 -109.434 -128.936 -4684.24 23.8966 -103.661 31.1194 -4300.55 ENERGY: 1467 2528.2402 3590.5729 5613.5386 10.1569 -89338.0434 1797.8778 0.0000 0.0000 0.0000 -75797.6570 0.0000 -75797.6570 -75797.6570 0.0000 -4541.7348 -4547.1550 329585.6008 -4541.7348 -4547.1550 LINE MINIMIZER BRACKET: DX 1.44015e-05 0.000129613 DU -0.00606032 0.152292 DUDX -60.3958 129.895 1846.49 PRESSURE: 1468 -4644.66 -132.204 -106.182 -132.204 -4681.43 25.8144 -106.182 25.8144 -4299.04 GPRESSURE: 1468 -4656.66 -125.559 -109.435 -128.943 -4684.24 23.8896 -103.661 31.1142 -4300.55 ENERGY: 1468 2528.2329 3590.5722 5613.5392 10.1569 -89338.0223 1797.8645 0.0000 0.0000 0.0000 -75797.6566 0.0000 -75797.6566 -75797.6566 0.0000 -4541.7132 -4547.1517 329585.6008 -4541.7132 -4547.1517 LINE MINIMIZER BRACKET: DX 1.69843e-06 0.000129613 DU -0.000421123 0.152292 DUDX 107.504 129.895 1846.49 PRESSURE: 1469 -4644.69 -132.2 -106.181 -132.2 -4681.47 25.8104 -106.181 25.8104 -4299.04 GPRESSURE: 1469 -4656.68 -125.554 -109.434 -128.936 -4684.24 23.8966 -103.661 31.1194 -4300.55 ENERGY: 1469 2528.2402 3590.5729 5613.5386 10.1569 -89338.0434 1797.8778 0.0000 0.0000 0.0000 -75797.6570 0.0000 -75797.6570 -75797.6570 0.0000 -4541.7348 -4547.1550 329585.6008 -4541.7348 -4547.1550 LINE MINIMIZER REDUCING GRADIENT FROM 14188.7 TO 14.1887 PRESSURE: 1470 -4659.03 -133.352 -106.983 -133.352 -4686.9 28.2083 -106.983 28.2083 -4311.48 GPRESSURE: 1470 -4662.88 -130.489 -110.065 -132.008 -4679.13 27.0401 -105.214 32.7891 -4309.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 2527.8862 3589.5117 5613.1558 10.0836 -89346.5276 1802.5307 0.0000 0.0000 0.0000 -75803.3598 0.0000 -75803.3598 -75803.3598 0.0000 -4552.4697 -4550.3934 329585.6008 -4552.4697 -4550.3934 PRESSURE: 1471 -4676.85 -134.417 -107.823 -134.417 -4695.2 30.2673 -107.823 30.2673 -4327.01 GPRESSURE: 1471 -4669.51 -135.344 -110.803 -134.988 -4673.9 29.9259 -106.863 34.216 -4318.05 ENERGY: 1471 2530.6435 3589.6622 5612.8531 10.0664 -89355.2601 1807.6695 0.0000 0.0000 0.0000 -75804.3653 0.0000 -75804.3653 -75804.3653 0.0000 -4566.3539 -4553.8198 329585.6008 -4566.3539 -4553.8198 PRESSURE: 1472 -4722.03 -136.58 -109.333 -136.58 -4720.46 34.2346 -109.333 34.2346 -4367.32 GPRESSURE: 1472 -4683.16 -145.107 -112.347 -140.963 -4663 35.7882 -110.164 37.2393 -4336.58 ENERGY: 1472 2545.5033 3593.6005 5612.4909 10.2037 -89373.3528 1819.5780 0.0000 0.0000 0.0000 -75791.9764 0.0000 -75791.9764 -75791.9764 0.0000 -4603.2701 -4560.9135 329585.6008 -4603.2701 -4560.9135 LINE MINIMIZER BRACKET: DX 0.000574123 0.00114825 DU -1.00551 12.3889 DUDX -5964.23 2326.4 19180.5 PRESSURE: 1473 -4671.43 -134.127 -107.615 -134.127 -4692.53 29.7466 -107.615 29.7466 -4322.28 GPRESSURE: 1473 -4667.59 -133.974 -110.618 -134.151 -4675.4 29.1643 -106.421 33.8675 -4315.51 ENERGY: 1473 2529.5398 3589.4957 5612.9312 10.0655 -89352.7496 1806.1518 0.0000 0.0000 0.0000 -75804.5656 0.0000 -75804.5656 -75804.5656 0.0000 -4562.0814 -4552.8326 329585.6008 -4562.0814 -4552.8326 LINE MINIMIZER BRACKET: DX 0.000410353 0.00016377 DU -1.2058 0.200283 DUDX -5964.23 -46.06 2326.4 PRESSURE: 1474 -4671.96 -134.153 -107.646 -134.153 -4692.77 29.8072 -107.646 29.8072 -4322.73 GPRESSURE: 1474 -4667.78 -134.109 -110.647 -134.231 -4675.23 29.248 -106.475 33.9113 -4315.75 ENERGY: 1474 2529.6388 3589.5079 5612.9231 10.0654 -89352.9903 1806.3016 0.0000 0.0000 0.0000 -75804.5534 0.0000 -75804.5534 -75804.5534 0.0000 -4562.4861 -4552.9197 329585.6008 -4562.4861 -4552.9197 LINE MINIMIZER BRACKET: DX 0.000410353 1.6377e-05 DU -1.2058 0.0121892 DUDX -5964.23 -46.06 191.085 PRESSURE: 1475 -4671.48 -134.127 -107.617 -134.127 -4692.56 29.7505 -107.617 29.7505 -4322.33 GPRESSURE: 1475 -4667.61 -133.985 -110.62 -134.157 -4675.38 29.1704 -106.425 33.8699 -4315.54 ENERGY: 1475 2529.5496 3589.4969 5612.9304 10.0655 -89352.7741 1806.1667 0.0000 0.0000 0.0000 -75804.5650 0.0000 -75804.5650 -75804.5650 0.0000 -4562.1223 -4552.8420 329585.6008 -4562.1223 -4552.8420 LINE MINIMIZER BRACKET: DX 0.000410353 1.6377e-06 DU -1.2058 0.000575994 DUDX -5964.23 -46.06 -22.3844 PRESSURE: 1476 -4671.43 -134.127 -107.615 -134.127 -4692.53 29.7466 -107.615 29.7466 -4322.28 GPRESSURE: 1476 -4667.59 -133.974 -110.618 -134.151 -4675.4 29.1643 -106.421 33.8675 -4315.51 ENERGY: 1476 2529.5398 3589.4957 5612.9312 10.0655 -89352.7496 1806.1518 0.0000 0.0000 0.0000 -75804.5656 0.0000 -75804.5656 -75804.5656 0.0000 -4562.0814 -4552.8326 329585.6008 -4562.0814 -4552.8326 LINE MINIMIZER REDUCING GRADIENT FROM 13476.3 TO 13.4763 PRESSURE: 1477 -4684.01 -129.238 -108.481 -129.238 -4703 29.9525 -108.481 29.9525 -4327.47 GPRESSURE: 1477 -4668.42 -131.682 -111.032 -129.89 -4679.78 28.8111 -108.353 33.3045 -4315.1 ENERGY: 1477 2528.9522 3589.7232 5612.5606 10.0396 -89362.0085 1810.4140 0.0000 0.0000 0.0000 -75810.3189 0.0000 -75810.3189 -75810.3189 0.0000 -4571.4933 -4554.4332 329585.6008 -4571.4933 -4554.4332 PRESSURE: 1478 -4699.51 -124.281 -109.416 -124.281 -4716.38 30.1042 -109.416 30.1042 -4335.43 GPRESSURE: 1478 -4669.37 -129.396 -111.603 -125.621 -4684.26 28.4978 -110.418 32.7887 -4314.86 ENERGY: 1478 2531.0701 3591.1778 5612.2724 10.0875 -89371.4006 1815.0651 0.0000 0.0000 0.0000 -75811.7278 0.0000 -75811.7278 -75811.7278 0.0000 -4583.7731 -4556.1617 329585.6008 -4583.7731 -4556.1617 PRESSURE: 1479 -4739.35 -113.831 -111.04 -113.831 -4752.03 30.106 -111.04 30.106 -4359.72 GPRESSURE: 1479 -4671.63 -124.503 -112.699 -116.699 -4693.71 27.8217 -114.511 31.7432 -4314.94 ENERGY: 1479 2543.4538 3597.7643 5611.9391 10.4092 -89390.7555 1825.6479 0.0000 0.0000 0.0000 -75801.5413 0.0000 -75801.5413 -75801.5413 0.0000 -4617.0353 -4560.0926 329585.6008 -4617.0353 -4560.0926 LINE MINIMIZER BRACKET: DX 0.000587147 0.00117429 DU -1.40889 10.1865 DUDX -6170.49 1186.49 16096.8 PRESSURE: 1480 -4696.68 -125.138 -109.237 -125.138 -4714.01 30.0835 -109.237 30.0835 -4333.94 GPRESSURE: 1480 -4669.14 -129.805 -111.48 -126.359 -4683.55 28.5482 -110.045 32.8734 -4314.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 2530.5327 3590.8525 5612.3145 10.0744 -89369.8380 1814.2677 0.0000 0.0000 0.0000 -75811.7963 0.0000 -75811.7963 -75811.7963 0.0000 -4581.5450 -4555.8675 329585.6008 -4581.5450 -4555.8675 LINE MINIMIZER BRACKET: DX 0.000490014 9.71327e-05 DU -1.47741 0.0685213 DUDX -6170.49 -34.5462 1186.49 PRESSURE: 1481 -4696.96 -125.049 -109.247 -125.049 -4714.24 30.0921 -109.247 30.0921 -4334.12 GPRESSURE: 1481 -4669.16 -129.762 -111.486 -126.282 -4683.62 28.5496 -110.075 32.8712 -4314.94 ENERGY: 1481 2530.5831 3590.8835 5612.3102 10.0756 -89370.0017 1814.3469 0.0000 0.0000 0.0000 -75811.8024 0.0000 -75811.8024 -75811.8024 0.0000 -4581.7732 -4555.9058 329585.6008 -4581.7732 -4555.9058 LINE MINIMIZER BRACKET: DX 9.71327e-06 8.74194e-05 DU -0.00610347 0.0746248 DUDX -34.5462 87.6451 1186.49 PRESSURE: 1482 -4696.93 -125.058 -109.245 -125.058 -4714.21 30.0931 -109.245 30.0931 -4334.1 GPRESSURE: 1482 -4669.16 -129.766 -111.484 -126.29 -4683.61 28.5514 -110.071 32.8734 -4314.94 ENERGY: 1482 2530.5780 3590.8804 5612.3106 10.0755 -89369.9843 1814.3390 0.0000 0.0000 0.0000 -75811.8008 0.0000 -75811.8008 -75811.8008 0.0000 -4581.7491 -4555.9007 329585.6008 -4581.7491 -4555.9007 LINE MINIMIZER BRACKET: DX 9.71327e-07 8.74194e-05 DU -0.00157001 0.0746248 DUDX 75.4589 87.6451 1186.49 PRESSURE: 1483 -4696.96 -125.049 -109.247 -125.049 -4714.24 30.0921 -109.247 30.0921 -4334.12 GPRESSURE: 1483 -4669.16 -129.762 -111.486 -126.282 -4683.62 28.5496 -110.075 32.8712 -4314.94 ENERGY: 1483 2530.5831 3590.8835 5612.3102 10.0756 -89370.0017 1814.3469 0.0000 0.0000 0.0000 -75811.8024 0.0000 -75811.8024 -75811.8024 0.0000 -4581.7732 -4555.9058 329585.6008 -4581.7732 -4555.9058 LINE MINIMIZER REDUCING GRADIENT FROM 11006.3 TO 11.0063 PRESSURE: 1484 -4699.52 -128.719 -108.989 -128.719 -4711.36 26.9138 -108.989 26.9138 -4328.25 GPRESSURE: 1484 -4669.53 -131.297 -109.959 -126.188 -4680.28 26.2773 -109.534 31.3802 -4312.48 ENERGY: 1484 2530.2546 3591.2980 5612.0643 10.0541 -89378.4891 1818.1823 0.0000 0.0000 0.0000 -75816.6358 0.0000 -75816.6358 -75816.6358 0.0000 -4579.7125 -4554.0981 329585.6008 -4579.7125 -4554.0981 PRESSURE: 1485 -4704.45 -132.364 -108.677 -132.364 -4711 23.5201 -108.677 23.5201 -4325.12 GPRESSURE: 1485 -4670.02 -132.901 -108.474 -126.135 -4677.19 23.9283 -109.03 29.8029 -4310.46 ENERGY: 1485 2532.9153 3592.6849 5611.8869 10.0984 -89387.1776 1822.3226 0.0000 0.0000 0.0000 -75817.2695 0.0000 -75817.2695 -75817.2695 0.0000 -4580.1900 -4552.5558 329585.6008 -4580.1900 -4552.5558 PRESSURE: 1486 -4721.72 -139.172 -107.941 -139.172 -4717.63 16.0257 -107.941 16.0257 -4325.99 GPRESSURE: 1486 -4671.63 -135.882 -105.663 -125.768 -4671.55 18.9076 -108.206 26.3142 -4306.62 ENERGY: 1486 2547.2216 3598.3779 5611.7335 10.3802 -89404.9612 1831.6073 0.0000 0.0000 0.0000 -75805.6409 0.0000 -75805.6409 -75805.6409 0.0000 -4588.4475 -4549.9336 329585.6008 -4588.4475 -4549.9336 LINE MINIMIZER BRACKET: DX 0.000637916 0.00127583 DU -0.633669 11.6286 DUDX -4354.2 2330.8 15830 PRESSURE: 1487 -4702.45 -131.065 -108.82 -131.065 -4710.82 24.7206 -108.82 24.7206 -4325.9 GPRESSURE: 1487 -4669.83 -132.31 -109.017 -126.125 -4678.22 24.7456 -109.23 30.3509 -4311.11 ENERGY: 1487 2531.6420 3592.0880 5611.9414 10.0755 -89384.0991 1820.8351 0.0000 0.0000 0.0000 -75817.5173 0.0000 -75817.5173 -75817.5173 0.0000 -4579.7238 -4553.0541 329585.6008 -4579.7238 -4553.0541 LINE MINIMIZER BRACKET: DX 0.000414271 0.000223645 DU -0.881442 0.247773 DUDX -4354.2 -16.9873 2330.8 PRESSURE: 1488 -4702.64 -131.201 -108.802 -131.201 -4710.82 24.5944 -108.802 24.5944 -4325.81 GPRESSURE: 1488 -4669.85 -132.375 -108.958 -126.133 -4678.11 24.6568 -109.206 30.2897 -4311.04 ENERGY: 1488 2531.7528 3592.1423 5611.9355 10.0774 -89384.4055 1820.9820 0.0000 0.0000 0.0000 -75817.5154 0.0000 -75817.5154 -75817.5154 0.0000 -4579.7560 -4553.0022 329585.6008 -4579.7560 -4553.0022 LINE MINIMIZER BRACKET: DX 0.000414271 2.23645e-05 DU -0.881442 0.00182839 DUDX -4354.2 -16.9873 217.495 PRESSURE: 1489 -4702.46 -131.081 -108.821 -131.081 -4710.82 24.7162 -108.821 24.7162 -4325.9 GPRESSURE: 1489 -4669.82 -132.319 -109.015 -126.128 -4678.21 24.7446 -109.231 30.353 -4311.11 ENERGY: 1489 2531.6529 3592.0934 5611.9408 10.0757 -89384.1286 1820.8497 0.0000 0.0000 0.0000 -75817.5162 0.0000 -75817.5162 -75817.5162 0.0000 -4579.7255 -4553.0474 329585.6008 -4579.7255 -4553.0474 LINE MINIMIZER BRACKET: DX 0.000414271 2.23645e-06 DU -0.881442 0.00108192 DUDX -4354.2 -16.9873 6.4882 LINE MINIMIZER REDUCING GRADIENT FROM 12823.4 TO 12.8234 PRESSURE: 1490 -4688.56 -132.114 -110.696 -132.114 -4704.47 25.2269 -110.696 25.2269 -4324.52 GPRESSURE: 1490 -4661.23 -132.91 -109.93 -126.177 -4675.85 25.7235 -110.53 30.9921 -4311.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 2531.1261 3592.1712 5611.6396 10.0135 -89393.3628 1824.7890 0.0000 0.0000 0.0000 -75823.6235 0.0000 -75823.6235 -75823.6235 0.0000 -4572.5167 -4549.6401 329585.6008 -4572.5167 -4549.6401 PRESSURE: 1491 -4677.34 -132.923 -112.684 -132.923 -4700.61 25.6617 -112.684 25.6617 -4325.51 GPRESSURE: 1491 -4652.81 -133.337 -111 -126.045 -4673.49 26.6788 -111.982 31.6164 -4312.55 ENERGY: 1491 2532.4706 3592.7862 5611.3792 9.9943 -89402.7893 1829.1085 0.0000 0.0000 0.0000 -75827.0505 0.0000 -75827.0505 -75827.0505 0.0000 -4567.8177 -4546.2832 329585.6008 -4567.8177 -4546.2832 PRESSURE: 1492 -4662.54 -134.093 -116.873 -134.093 -4700.27 26.4894 -116.873 26.4894 -4335.06 GPRESSURE: 1492 -4636.12 -133.958 -113.49 -125.45 -4668.71 28.6967 -115.226 32.9572 -4314.35 ENERGY: 1492 2540.8253 3595.6314 5610.9796 10.0870 -89422.3040 1838.9956 0.0000 0.0000 0.0000 -75825.7850 0.0000 -75825.7850 -75825.7850 0.0000 -4565.9561 -4539.7266 329585.6008 -4565.9561 -4539.7266 LINE MINIMIZER BRACKET: DX 0.000584242 0.00116848 DU -3.42705 1.26554 DUDX -8237.84 -3593.67 5932.91 PRESSURE: 1493 -4670.44 -133.465 -114.241 -133.465 -4699.4 25.9896 -114.241 25.9896 -4327.99 GPRESSURE: 1493 -4646.37 -133.632 -111.883 -125.882 -4671.74 27.4523 -113.152 32.1184 -4313.2 ENERGY: 1493 2534.7826 3593.6242 5611.2066 10.0091 -89410.2033 1832.7018 0.0000 0.0000 0.0000 -75827.8790 0.0000 -75827.8790 -75827.8790 0.0000 -4565.9451 -4543.7720 329585.6008 -4565.9451 -4543.7720 LINE MINIMIZER BRACKET: DX 0.00044894 0.000719543 DU -0.828532 2.09407 DUDX -3593.67 24.3433 5932.91 PRESSURE: 1494 -4671.09 -133.402 -114.089 -133.402 -4699.46 25.9521 -114.089 25.9521 -4327.68 GPRESSURE: 1494 -4647.04 -133.591 -111.797 -125.889 -4671.93 27.3682 -113.039 32.0621 -4313.14 ENERGY: 1494 2534.5011 3593.5261 5611.2228 10.0065 -89409.4676 1832.3313 0.0000 0.0000 0.0000 -75827.8797 0.0000 -75827.8797 -75827.8797 0.0000 -4566.0791 -4544.0357 329585.6008 -4566.0791 -4544.0357 LINE MINIMIZER BRACKET: DX 0.000404046 4.4894e-05 DU -0.829248 0.000715381 DUDX -3593.67 -339.423 24.3433 PRESSURE: 1495 -4670.77 -133.43 -114.161 -133.43 -4699.4 25.9582 -114.161 25.9582 -4327.82 GPRESSURE: 1495 -4646.71 -133.609 -111.837 -125.883 -4671.81 27.3958 -113.092 32.077 -4313.17 ENERGY: 1495 2534.6341 3593.5725 5611.2150 10.0077 -89409.8068 1832.5080 0.0000 0.0000 0.0000 -75827.8695 0.0000 -75827.8695 -75827.8695 0.0000 -4565.9992 -4543.8958 329585.6008 -4565.9992 -4543.8958 LINE MINIMIZER BRACKET: DX 0.000404046 2.14404e-05 DU -0.829248 0.0102926 DUDX -3593.67 -339.423 -165.897 PRESSURE: 1496 -4671.09 -133.402 -114.089 -133.402 -4699.46 25.9521 -114.089 25.9521 -4327.68 GPRESSURE: 1496 -4647.04 -133.591 -111.797 -125.889 -4671.93 27.3682 -113.039 32.0621 -4313.14 ENERGY: 1496 2534.5011 3593.5261 5611.2228 10.0065 -89409.4676 1832.3313 0.0000 0.0000 0.0000 -75827.8797 0.0000 -75827.8797 -75827.8797 0.0000 -4566.0791 -4544.0357 329585.6008 -4566.0791 -4544.0357 LINE MINIMIZER REDUCING GRADIENT FROM 26573.9 TO 26.5739 PRESSURE: 1497 -4660.11 -122.036 -113.097 -122.036 -4686.34 27.1326 -113.097 27.1326 -4308.73 GPRESSURE: 1497 -4641.11 -125.111 -110.678 -119.321 -4665.98 26.97 -112.46 30.3087 -4294.01 ENERGY: 1497 2532.8741 3593.5097 5610.6683 9.8443 -89423.6205 1838.0458 0.0000 0.0000 0.0000 -75838.6784 0.0000 -75838.6784 -75838.6784 0.0000 -4551.7256 -4533.6983 329585.6008 -4551.7256 -4533.6983 PRESSURE: 1498 -4654.08 -110.321 -112.079 -110.321 -4678.11 27.8988 -112.079 27.8988 -4295.54 GPRESSURE: 1498 -4634.95 -116.44 -109.66 -112.538 -4659.78 26.366 -112.007 28.3347 -4275.53 ENERGY: 1498 2536.7919 3594.8797 5610.1722 9.7101 -89438.0809 1844.6611 0.0000 0.0000 0.0000 -75841.8659 0.0000 -75841.8659 -75841.8659 0.0000 -4542.5761 -4523.4203 329585.6008 -4542.5761 -4523.4203 PRESSURE: 1499 -4657.05 -85.437 -109.983 -85.437 -4676.46 28.3003 -109.983 28.3003 -4285.72 GPRESSURE: 1499 -4622.1 -98.1361 -108.049 -97.9672 -4646.88 24.5436 -111.599 23.702 -4239.56 ENERGY: 1499 2561.4488 3601.8042 5609.3515 9.5225 -89468.0328 1860.9358 0.0000 0.0000 0.0000 -75824.9700 0.0000 -75824.9700 -75824.9700 0.0000 -4539.7418 -4502.8502 329585.6008 -4539.7418 -4502.8502 LINE MINIMIZER BRACKET: DX 0.000547676 0.00109535 DU -3.18757 16.8959 DUDX -12814.9 1143.34 29964.1 PRESSURE: 1500 -4654.44 -111.502 -112.166 -111.502 -4678.67 27.8504 -112.166 27.8504 -4296.62 GPRESSURE: 1500 -4635.57 -117.31 -109.741 -113.22 -4660.36 26.4437 -112.03 28.5512 -4277.37 TIMING: 1500 CPU: 612.631, 0.385306/step Wall: 612.631, 0.385306/step, 0.267574 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 2536.1495 3594.6802 5610.2192 9.7223 -89436.6081 1843.9569 0.0000 0.0000 0.0000 -75841.8800 0.0000 -75841.8800 -75841.8800 0.0000 -4543.2434 -4524.4324 329585.6008 -4543.2434 -4524.4324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LINE MINIMIZER BRACKET: DX 0.000492908 5.47676e-05 DU -3.20163 0.0140601 DUDX -12814.9 -263.372 1143.34 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.004 seconds, 2570.734 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -4654.33 -111.192 -112.154 -111.192 -4678.52 27.8659 -112.154 27.8659 -4296.31 GPRESSURE: 1501 -4635.39 -117.078 -109.731 -113.036 -4660.21 26.4277 -112.035 28.4997 -4276.88 ENERGY: 1501 2536.3069 3594.7294 5610.2072 9.7192 -89436.9666 1844.1343 0.0000 0.0000 0.0000 -75841.8696 0.0000 -75841.8696 -75841.8696 0.0000 -4543.0530 -4524.1597 329585.6008 -4543.0530 -4524.1597 LINE MINIMIZER BRACKET: DX 0.000492908 1.38669e-05 DU -3.20163 0.0103709 DUDX -12814.9 -263.372 92.8439 PRESSURE: 1502 -4654.43 -111.462 -112.165 -111.462 -4678.64 27.8547 -112.165 27.8547 -4296.57 GPRESSURE: 1502 -4635.55 -117.281 -109.74 -113.196 -4660.33 26.4442 -112.031 28.5466 -4277.3 ENERGY: 1502 2536.1698 3594.6865 5610.2176 9.7219 -89436.6528 1843.9800 0.0000 0.0000 0.0000 -75841.8769 0.0000 -75841.8769 -75841.8769 0.0000 -4543.2160 -4524.3946 329585.6008 -4543.2160 -4524.3946 LINE MINIMIZER BRACKET: DX 0.000492908 1.80574e-06 DU -3.20163 0.00307704 DUDX -12814.9 -263.372 -217.073 PRESSURE: 1503 -4654.44 -111.502 -112.166 -111.502 -4678.67 27.8504 -112.166 27.8504 -4296.62 GPRESSURE: 1503 -4635.57 -117.31 -109.741 -113.22 -4660.36 26.4437 -112.03 28.5512 -4277.37 ENERGY: 1503 2536.1495 3594.6802 5610.2192 9.7223 -89436.6081 1843.9569 0.0000 0.0000 0.0000 -75841.8800 0.0000 -75841.8800 -75841.8800 0.0000 -4543.2434 -4524.4324 329585.6008 -4543.2434 -4524.4324 LINE MINIMIZER REDUCING GRADIENT FROM 17394.5 TO 17.3945 PRESSURE: 1504 -4629.5 -118.637 -115.163 -118.637 -4658.62 31.2778 -115.163 31.2778 -4289.92 GPRESSURE: 1504 -4623.49 -122.751 -113.075 -120.332 -4655.48 29.2673 -113.482 31.9596 -4281.65 ENERGY: 1504 2533.5683 3592.9765 5609.6639 9.6060 -89445.8824 1849.8614 0.0000 0.0000 0.0000 -75850.2064 0.0000 -75850.2064 -75850.2064 0.0000 -4526.0108 -4520.2064 329585.6008 -4526.0108 -4520.2064 PRESSURE: 1505 -4608.37 -125.569 -118.288 -125.569 -4642.35 34.5006 -118.288 34.5006 -4286.91 GPRESSURE: 1505 -4611.65 -127.995 -116.553 -127.231 -4650.83 31.9334 -115.069 35.2224 -4286.18 ENERGY: 1505 2535.7519 3592.6397 5609.1966 9.5969 -89455.3432 1856.4018 0.0000 0.0000 0.0000 -75851.7562 0.0000 -75851.7562 -75851.7562 0.0000 -4512.5440 -4516.2235 329585.6008 -4512.5440 -4516.2235 PRESSURE: 1506 -4577.35 -138.728 -124.903 -138.728 -4621.06 40.3193 -124.903 40.3193 -4291.9 GPRESSURE: 1506 -4588.38 -137.812 -123.923 -140.298 -4642.18 36.8007 -118.742 41.2563 -4295.9 ENERGY: 1506 2554.3142 3596.0774 5608.5320 9.9001 -89474.8302 1871.5604 0.0000 0.0000 0.0000 -75834.4462 0.0000 -75834.4462 -75834.4462 0.0000 -4496.7706 -4508.8219 329585.6008 -4496.7706 -4508.8219 LINE MINIMIZER BRACKET: DX 0.000670718 0.00134144 DU -1.54983 17.3101 DUDX -7323.15 2765.79 23094.1 PRESSURE: 1507 -4613.75 -123.723 -117.448 -123.723 -4646.41 33.6536 -117.448 33.6536 -4287.4 GPRESSURE: 1507 -4614.86 -126.606 -115.616 -125.393 -4652.08 31.2317 -114.645 34.361 -4284.96 ENERGY: 1507 2534.6865 3592.5959 5609.3151 9.5888 -89452.7592 1854.5550 0.0000 0.0000 0.0000 -75852.0180 0.0000 -75852.0180 -75852.0180 0.0000 -4515.8548 -4517.3015 329585.6008 -4515.8548 -4517.3015 LINE MINIMIZER BRACKET: DX 0.000488007 0.000182712 DU -1.81163 0.261803 DUDX -7323.15 14.056 2765.79 LINE MINIMIZER REDUCING GRADIENT FROM 17080.4 TO 17.0804 PRESSURE: 1508 -4597.47 -120.042 -110.685 -120.042 -4639.49 31.6178 -110.685 31.6178 -4279.87 GPRESSURE: 1508 -4605.89 -118.81 -111.525 -118.662 -4650.81 29.5449 -109.892 32.9828 -4284.35 ENERGY: 1508 2532.1578 3591.2461 5608.8813 9.7251 -89461.5952 1860.2423 0.0000 0.0000 0.0000 -75859.3426 0.0000 -75859.3426 -75859.3426 0.0000 -4505.6090 -4513.6841 329585.6008 -4505.6090 -4513.6841 PRESSURE: 1509 -4585.1 -116.081 -103.808 -116.081 -4636.74 29.2838 -103.808 29.2838 -4276.47 GPRESSURE: 1509 -4597.35 -110.8 -107.358 -111.698 -4650.25 27.6219 -105.048 31.3883 -4284.47 ENERGY: 1509 2535.2305 3591.5426 5608.5648 10.0032 -89470.6521 1866.4639 0.0000 0.0000 0.0000 -75858.8471 0.0000 -75858.8471 -75858.8471 0.0000 -4499.4382 -4510.6871 329585.6008 -4499.4382 -4510.6871 LINE MINIMIZER BRACKET: DX 0.000658424 0.000658424 DU -7.32457 0.495525 DUDX -17080.4 -5156.11 6814.52 PRESSURE: 1510 -4591.6 -118.329 -107.733 -118.329 -4637.72 30.6269 -107.733 30.6269 -4277.93 GPRESSURE: 1510 -4602.12 -115.32 -109.752 -115.633 -4650.43 28.7231 -107.821 32.3025 -4284.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 2532.8096 3591.1727 5608.7288 9.8290 -89465.5226 1862.8899 0.0000 0.0000 0.0000 -75860.0927 0.0000 -75860.0927 -75860.0927 0.0000 -4502.4199 -4512.3040 329585.6008 -4502.4199 -4512.3040 LINE MINIMIZER BRACKET: DX 0.00028728 0.000371144 DU -0.750053 1.24558 DUDX -5156.11 60.2526 6814.52 PRESSURE: 1511 -4592.16 -118.49 -108.032 -118.49 -4637.87 30.7356 -108.032 30.7356 -4278.1 GPRESSURE: 1511 -4602.5 -115.656 -109.935 -115.925 -4650.46 28.8145 -108.034 32.3788 -4284.37 ENERGY: 1511 2532.6964 3591.1659 5608.7431 9.8174 -89465.1330 1862.6205 0.0000 0.0000 0.0000 -75860.0897 0.0000 -75860.0897 -75860.0897 0.0000 -4502.7098 -4512.4425 329585.6008 -4502.7098 -4512.4425 LINE MINIMIZER BRACKET: DX 2.8728e-05 0.000371144 DU -0.00291843 1.24558 DUDX -461.983 60.2526 6814.52 PRESSURE: 1512 -4591.71 -118.359 -107.793 -118.359 -4637.75 30.6493 -107.793 30.6493 -4277.99 GPRESSURE: 1512 -4602.2 -115.383 -109.792 -115.688 -4650.44 28.742 -107.866 32.3191 -4284.39 ENERGY: 1512 2532.7877 3591.1712 5608.7315 9.8269 -89465.4591 1862.8396 0.0000 0.0000 0.0000 -75860.1023 0.0000 -75860.1023 -75860.1023 0.0000 -4502.4840 -4512.3402 329585.6008 -4502.4840 -4512.3402 LINE MINIMIZER BRACKET: DX 2.33804e-05 5.34765e-06 DU -0.0125772 0.00965879 DUDX -461.983 -37.0027 60.2526 PRESSURE: 1513 -4591.7 -118.357 -107.791 -118.357 -4637.75 30.6475 -107.791 30.6475 -4277.98 GPRESSURE: 1513 -4602.19 -115.377 -109.791 -115.684 -4650.44 28.7405 -107.865 32.3177 -4284.39 ENERGY: 1513 2532.7899 3591.1713 5608.7312 9.8271 -89465.4666 1862.8446 0.0000 0.0000 0.0000 -75860.1025 0.0000 -75860.1025 -75860.1025 0.0000 -4502.4789 -4512.3379 329585.6008 -4502.4789 -4512.3379 LINE MINIMIZER BRACKET: DX 5.34765e-07 4.81288e-06 DU -0.000183351 0.00984214 DUDX -37.0027 -27.3058 60.2526 PRESSURE: 1514 -4591.69 -118.352 -107.788 -118.352 -4637.74 30.6414 -107.788 30.6414 -4277.97 GPRESSURE: 1514 -4602.18 -115.369 -109.791 -115.677 -4650.43 28.7348 -107.864 32.3122 -4284.38 ENERGY: 1514 2532.7918 3591.1714 5608.7310 9.8273 -89465.4688 1862.8492 0.0000 0.0000 0.0000 -75860.0982 0.0000 -75860.0982 -75860.0982 0.0000 -4502.4690 -4512.3305 329585.6008 -4502.4690 -4512.3305 LINE MINIMIZER BRACKET: DX 5.34765e-07 4.81288e-07 DU -0.000183351 0.00433322 DUDX -37.0027 -27.3058 -18.5493 PRESSURE: 1515 -4591.7 -118.357 -107.791 -118.357 -4637.75 30.6475 -107.791 30.6475 -4277.98 GPRESSURE: 1515 -4602.19 -115.377 -109.791 -115.684 -4650.44 28.7405 -107.865 32.3177 -4284.39 ENERGY: 1515 2532.7899 3591.1713 5608.7312 9.8271 -89465.4666 1862.8446 0.0000 0.0000 0.0000 -75860.1025 0.0000 -75860.1025 -75860.1025 0.0000 -4502.4789 -4512.3379 329585.6008 -4502.4789 -4512.3379 LINE MINIMIZER REDUCING GRADIENT FROM 15818 TO 15.818 PRESSURE: 1516 -4594.03 -120.867 -110.107 -120.867 -4635.12 32.5033 -110.107 32.5033 -4273.58 GPRESSURE: 1516 -4602.04 -117.216 -113.769 -118.571 -4644.27 29.8076 -112.275 33.0171 -4277.42 ENERGY: 1516 2532.2467 3590.9450 5608.5129 9.9178 -89471.7631 1865.4445 0.0000 0.0000 0.0000 -75864.6962 0.0000 -75864.6962 -75864.6962 0.0000 -4500.9111 -4507.9111 329585.6008 -4500.9111 -4507.9111 PRESSURE: 1517 -4597.28 -123.341 -112.461 -123.341 -4633.4 34.3269 -112.461 34.3269 -4270.05 GPRESSURE: 1517 -4601.99 -119.021 -117.799 -121.424 -4638.18 30.8507 -116.733 33.6918 -4270.5 ENERGY: 1517 2532.7688 3591.0946 5608.3148 10.0275 -89478.0639 1868.1471 0.0000 0.0000 0.0000 -75867.7110 0.0000 -75867.7110 -75867.7110 0.0000 -4500.2428 -4503.5536 329585.6008 -4500.2428 -4503.5536 PRESSURE: 1518 -4606.87 -128.321 -117.047 -128.321 -4632.8 37.8707 -117.047 37.8707 -4265.73 GPRESSURE: 1518 -4602.45 -122.667 -125.787 -127.17 -4626.36 32.8681 -125.574 34.9821 -4256.93 ENERGY: 1518 2537.0134 3592.5202 5607.9791 10.3036 -89490.8496 1873.8676 0.0000 0.0000 0.0000 -75869.1657 0.0000 -75869.1657 -75869.1657 0.0000 -4501.8011 -4495.2447 329585.6008 -4501.8011 -4495.2447 PRESSURE: 1519 -4636.93 -137.975 -125.844 -137.975 -4642.91 44.7778 -125.844 44.7778 -4267.69 GPRESSURE: 1519 -4604.23 -129.723 -141.572 -138.353 -4604.03 36.8359 -143.015 37.4925 -4230.43 ENERGY: 1519 2558.3484 3599.8699 5607.5491 11.0818 -89516.6351 1886.6233 0.0000 0.0000 0.0000 -75853.1625 0.0000 -75853.1625 -75853.1625 0.0000 -4515.8425 -4479.5646 329585.6008 -4515.8425 -4479.5646 LINE MINIMIZER BRACKET: DX 0.000675484 0.00135097 DU -1.45471 16.0032 DUDX -6641.12 2568.1 21120.9 PRESSURE: 1520 -4603.92 -126.96 -115.808 -126.96 -4632.6 36.9047 -115.808 36.9047 -4266.54 GPRESSURE: 1520 -4602.32 -121.666 -123.615 -125.601 -4629.53 32.3096 -123.174 34.6272 -4260.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 2535.4363 3591.9839 5608.0624 10.2210 -89487.3694 1872.2697 0.0000 0.0000 0.0000 -75869.3960 0.0000 -75869.3960 -75869.3960 0.0000 -4501.0207 -4497.4764 329585.6008 -4501.0207 -4497.4764 LINE MINIMIZER BRACKET: DX 0.000491788 0.000183697 DU -1.68499 0.230278 DUDX -6641.12 59.8797 2568.1 PRESSURE: 1521 -4603.18 -126.614 -115.476 -126.614 -4632.57 36.6493 -115.476 36.6493 -4266.81 GPRESSURE: 1521 -4602.28 -121.417 -123.034 -125.199 -4630.37 32.1651 -122.53 34.5353 -4261.57 ENERGY: 1521 2535.0677 3591.8592 5608.0857 10.1998 -89486.4326 1871.8473 0.0000 0.0000 0.0000 -75869.3728 0.0000 -75869.3728 -75869.3728 0.0000 -4500.8505 -4498.0721 329585.6008 -4500.8505 -4498.0721 LINE MINIMIZER BRACKET: DX 4.91788e-05 0.000183697 DU -0.0231897 0.230278 DUDX -611.226 59.8797 2568.1 PRESSURE: 1522 -4603.84 -126.917 -115.768 -126.917 -4632.59 36.8851 -115.768 36.8851 -4266.57 GPRESSURE: 1522 -4602.31 -121.633 -123.55 -125.553 -4629.62 32.3005 -123.103 34.6235 -4260.68 ENERGY: 1522 2535.3984 3591.9711 5608.0647 10.2189 -89487.2755 1872.2274 0.0000 0.0000 0.0000 -75869.3950 0.0000 -75869.3950 -75869.3950 0.0000 -4501.0025 -4497.5354 329585.6008 -4501.0025 -4497.5354 LINE MINIMIZER BRACKET: DX 4.91788e-06 0.000183697 DU -0.00100763 0.230278 DUDX -7.25501 59.8797 2568.1 LINE MINIMIZER REDUCING GRADIENT FROM 15072.6 TO 15.0726 PRESSURE: 1523 -4606.08 -124.02 -111.321 -124.02 -4643.74 37.706 -111.321 37.706 -4286.49 GPRESSURE: 1523 -4598.29 -119.748 -119.419 -125.131 -4633.81 31.2539 -119.193 32.769 -4272.51 ENERGY: 1523 2535.5930 3592.8913 5607.6322 10.2636 -89500.6546 1877.4460 0.0000 0.0000 0.0000 -75876.8285 0.0000 -75876.8285 -75876.8285 0.0000 -4512.1068 -4501.5405 329585.6008 -4512.1068 -4501.5405 PRESSURE: 1524 -4611.7 -121.194 -106.839 -121.194 -4658.37 38.478 -106.839 38.478 -4309.88 GPRESSURE: 1524 -4594.41 -117.902 -115.292 -124.748 -4638.33 30.1809 -115.281 30.8836 -4284.6 ENERGY: 1524 2539.8532 3595.1135 5607.2597 10.3577 -89514.0378 1883.0752 0.0000 0.0000 0.0000 -75878.3785 0.0000 -75878.3785 -75878.3785 0.0000 -4526.6476 -4505.7808 329585.6008 -4526.6476 -4505.7808 PRESSURE: 1525 -4633.98 -115.492 -98.0663 -115.492 -4697.65 39.7102 -98.0663 39.7102 -4368 GPRESSURE: 1525 -4587.93 -114.068 -107.369 -123.85 -4647.94 27.7798 -107.774 26.8255 -4310.49 ENERGY: 1525 2560.6062 3603.4618 5606.6978 10.6983 -89541.2844 1895.6224 0.0000 0.0000 0.0000 -75864.1979 0.0000 -75864.1979 -75864.1979 0.0000 -4566.5405 -4515.4505 329585.6008 -4566.5405 -4515.4505 LINE MINIMIZER BRACKET: DX 0.000680561 0.00136112 DU -1.55 14.1806 DUDX -6600.49 1901.75 19030.1 PRESSURE: 1526 -4610.1 -121.816 -107.847 -121.816 -4654.73 38.327 -107.847 38.327 -4304.3 GPRESSURE: 1526 -4595.26 -118.304 -116.216 -124.815 -4637.28 30.4489 -116.155 31.3361 -4281.87 ENERGY: 1526 2538.5263 3594.4935 5607.3392 10.3319 -89510.9986 1881.7577 0.0000 0.0000 0.0000 -75878.5501 0.0000 -75878.5501 -75878.5501 0.0000 -4523.0450 -4504.8041 329585.6008 -4523.0450 -4504.8041 LINE MINIMIZER BRACKET: DX 0.000525719 0.000154842 DU -1.7216 0.171601 DUDX -6600.49 -35.999 1901.75 PRESSURE: 1527 -4610.27 -121.753 -107.724 -121.753 -4655.11 38.349 -107.724 38.349 -4304.86 GPRESSURE: 1527 -4595.19 -118.264 -116.102 -124.807 -4637.41 30.4289 -116.047 31.2972 -4282.16 ENERGY: 1527 2538.6495 3594.5524 5607.3311 10.3344 -89511.3165 1881.8884 0.0000 0.0000 0.0000 -75878.5606 0.0000 -75878.5606 -75878.5606 0.0000 -4523.4136 -4504.9181 329585.6008 -4523.4136 -4504.9181 LINE MINIMIZER BRACKET: DX 1.54842e-05 0.000139358 DU -0.0105585 0.182159 DUDX -35.999 157.654 1901.75 PRESSURE: 1528 -4610.25 -121.761 -107.739 -121.761 -4655.08 38.3453 -107.739 38.3453 -4304.81 GPRESSURE: 1528 -4595.2 -118.27 -116.115 -124.809 -4637.4 30.4295 -116.06 31.2993 -4282.14 ENERGY: 1528 2538.6371 3594.5465 5607.3319 10.3341 -89511.2870 1881.8753 0.0000 0.0000 0.0000 -75878.5620 0.0000 -75878.5620 -75878.5620 0.0000 -4523.3794 -4504.9095 329585.6008 -4523.3794 -4504.9095 LINE MINIMIZER BRACKET: DX 1.39358e-05 1.54842e-06 DU -0.0119334 0.00137495 DUDX -35.999 138.245 157.654 PRESSURE: 1529 -4610.24 -121.767 -107.748 -121.767 -4655.05 38.3418 -107.748 38.3418 -4304.76 GPRESSURE: 1529 -4595.2 -118.274 -116.124 -124.811 -4637.39 30.4298 -116.069 31.3014 -4282.11 ENERGY: 1529 2538.6260 3594.5412 5607.3326 10.3339 -89511.2607 1881.8636 0.0000 0.0000 0.0000 -75878.5635 0.0000 -75878.5635 -75878.5635 0.0000 -4523.3489 -4504.9020 329585.6008 -4523.3489 -4504.9020 LINE MINIMIZER BRACKET: DX 1.25422e-05 1.39358e-06 DU -0.0134329 0.00149951 DUDX -35.999 120.845 138.245 PRESSURE: 1530 -4610.23 -121.775 -107.758 -121.775 -4655.02 38.34 -107.758 38.34 -4304.71 GPRESSURE: 1530 -4595.21 -118.28 -116.133 -124.814 -4637.38 30.4315 -116.077 31.3046 -4282.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 2538.6159 3594.5364 5607.3333 10.3337 -89511.2344 1881.8530 0.0000 0.0000 0.0000 -75878.5621 0.0000 -75878.5621 -75878.5621 0.0000 -4523.3183 -4504.8919 329585.6008 -4523.3183 -4504.8919 LINE MINIMIZER BRACKET: DX 1.25422e-06 1.39358e-06 DU -0.00141056 0.00149951 DUDX 105.156 120.845 138.245 PRESSURE: 1531 -4610.24 -121.767 -107.748 -121.767 -4655.05 38.3418 -107.748 38.3418 -4304.76 GPRESSURE: 1531 -4595.2 -118.274 -116.124 -124.811 -4637.39 30.4298 -116.069 31.3014 -4282.11 ENERGY: 1531 2538.6260 3594.5412 5607.3326 10.3339 -89511.2607 1881.8636 0.0000 0.0000 0.0000 -75878.5635 0.0000 -75878.5635 -75878.5635 0.0000 -4523.3489 -4504.9020 329585.6008 -4523.3489 -4504.9020 LINE MINIMIZER REDUCING GRADIENT FROM 17106 TO 17.106 PRESSURE: 1532 -4618.51 -123.869 -107.158 -123.869 -4652.92 33.3282 -107.158 33.3282 -4299.37 GPRESSURE: 1532 -4603.76 -120.008 -114.638 -126.686 -4633.19 26.7383 -114.523 27.1981 -4279.57 ENERGY: 1532 2537.5490 3595.1588 5606.9043 10.1875 -89523.5536 1887.7453 0.0000 0.0000 0.0000 -75886.0087 0.0000 -75886.0087 -75886.0087 0.0000 -4523.5962 -4505.5103 329585.6008 -4523.5962 -4505.5103 PRESSURE: 1533 -4630.91 -125.94 -106.455 -125.94 -4654.48 28.0618 -106.455 28.0618 -4298.61 GPRESSURE: 1533 -4612.74 -121.727 -113.107 -128.544 -4629.1 22.8844 -112.939 22.9163 -4277.91 ENERGY: 1533 2541.0761 3597.1212 5606.5517 10.1123 -89536.0869 1894.1608 0.0000 0.0000 0.0000 -75887.0647 0.0000 -75887.0647 -75887.0647 0.0000 -4528.0003 -4506.5831 329585.6008 -4528.0003 -4506.5831 PRESSURE: 1534 -4667.27 -129.867 -104.877 -129.867 -4669.2 16.4199 -104.877 16.4199 -4309.56 GPRESSURE: 1534 -4631.09 -124.995 -110.084 -132.111 -4621.69 14.3257 -109.873 13.4785 -4275.73 ENERGY: 1534 2561.9208 3605.0691 5606.0733 10.1711 -89561.4257 1908.6678 0.0000 0.0000 0.0000 -75869.5236 0.0000 -75869.5236 -75869.5236 0.0000 -4548.6754 -4509.5011 329585.6008 -4548.6754 -4509.5011 LINE MINIMIZER BRACKET: DX 0.00062794 0.00125588 DU -1.05602 17.5411 DUDX -6761.73 3584.93 24340.1 PRESSURE: 1535 -4626.28 -125.269 -106.699 -125.269 -4653.46 29.8698 -106.699 29.8698 -4298.37 GPRESSURE: 1535 -4609.69 -121.174 -113.623 -127.938 -4630.42 24.2053 -113.474 24.3812 -4278.4 ENERGY: 1535 2539.3594 3596.3025 5606.6632 10.1300 -89531.7950 1891.9164 0.0000 0.0000 0.0000 -75887.4235 0.0000 -75887.4235 -75887.4235 0.0000 -4526.0369 -4506.1680 329585.6008 -4526.0369 -4506.1680 LINE MINIMIZER BRACKET: DX 0.000414226 0.000213714 DU -1.41484 0.358811 DUDX -6761.73 62.9218 3584.93 PRESSURE: 1536 -4625.43 -125.13 -106.754 -125.13 -4653.32 30.2211 -106.754 30.2211 -4298.38 GPRESSURE: 1536 -4609.1 -121.058 -113.731 -127.814 -4630.67 24.4608 -113.587 24.6671 -4278.5 ENERGY: 1536 2539.0883 3596.1618 5606.6859 10.1343 -89530.9632 1891.4887 0.0000 0.0000 0.0000 -75887.4042 0.0000 -75887.4042 -75887.4042 0.0000 -4525.7080 -4506.0899 329585.6008 -4525.7080 -4506.0899 LINE MINIMIZER BRACKET: DX 4.14226e-05 0.000213714 DU -0.0193314 0.358811 DUDX -619.658 62.9218 3584.93 PRESSURE: 1537 -4626.19 -125.259 -106.705 -125.259 -4653.44 29.9053 -106.705 29.9053 -4298.37 GPRESSURE: 1537 -4609.63 -121.167 -113.633 -127.93 -4630.43 24.2313 -113.485 24.4104 -4278.41 ENERGY: 1537 2539.3314 3596.2882 5606.6655 10.1304 -89531.7062 1891.8735 0.0000 0.0000 0.0000 -75887.4173 0.0000 -75887.4173 -75887.4173 0.0000 -4525.9967 -4506.1539 329585.6008 -4525.9967 -4506.1539 LINE MINIMIZER BRACKET: DX 4.14226e-06 0.000213714 DU -0.00624326 0.358811 DUDX -5.32689 62.9218 3584.93 LINE MINIMIZER REDUCING GRADIENT FROM 16914.9 TO 16.9149 PRESSURE: 1538 -4617.31 -123.36 -108.538 -123.36 -4647.63 28.8987 -108.538 28.8987 -4285.91 GPRESSURE: 1538 -4603.11 -119.195 -114.357 -124.66 -4625.4 26.2808 -114.142 24.9921 -4270.47 ENERGY: 1538 2536.5091 3595.6381 5606.1585 9.9693 -89541.1252 1897.4635 0.0000 0.0000 0.0000 -75895.3867 0.0000 -75895.3867 -75895.3867 0.0000 -4516.9530 -4499.6615 329585.6008 -4516.9530 -4499.6615 PRESSURE: 1539 -4612.21 -121.413 -110.477 -121.413 -4645.64 27.8242 -110.477 27.8242 -4277.34 GPRESSURE: 1539 -4596.62 -117.148 -115.242 -121.322 -4620.58 28.3418 -114.957 25.5741 -4262.75 ENERGY: 1539 2537.4842 3596.0580 5605.7108 9.8810 -89550.6390 1903.5894 0.0000 0.0000 0.0000 -75897.9156 0.0000 -75897.9156 -75897.9156 0.0000 -4511.7315 -4493.3169 329585.6008 -4511.7315 -4493.3169 PRESSURE: 1540 -4613.55 -117.683 -114.419 -117.683 -4653.3 25.6402 -114.419 25.6402 -4272.06 GPRESSURE: 1540 -4583.97 -113.128 -117.213 -114.751 -4611.77 32.6645 -116.838 26.9152 -4248.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 2550.8537 3600.1081 5604.9933 9.9228 -89570.1910 1917.5140 0.0000 0.0000 0.0000 -75886.7990 0.0000 -75886.7990 -75886.7990 0.0000 -4512.9700 -4481.2814 329585.6008 -4512.9700 -4481.2814 LINE MINIMIZER BRACKET: DX 0.000628728 0.00125746 DU -2.5289 11.1166 DUDX -8345.53 247.323 17559 PRESSURE: 1541 -4612.58 -121.644 -110.259 -121.644 -4645.69 27.9448 -110.259 27.9448 -4278.06 GPRESSURE: 1541 -4597.3 -117.39 -115.126 -121.696 -4621.08 28.1461 -114.849 25.5243 -4263.54 ENERGY: 1541 2537.2157 3595.9679 5605.7529 9.8865 -89549.7064 1902.9523 0.0000 0.0000 0.0000 -75897.9311 0.0000 -75897.9311 -75897.9311 0.0000 -4512.1091 -4493.9727 329585.6008 -4512.1091 -4493.9727 LINE MINIMIZER BRACKET: DX 0.000565855 6.28728e-05 DU -2.54438 0.0154807 DUDX -8345.53 -613.412 247.323 PRESSURE: 1542 -4612.44 -121.565 -110.343 -121.565 -4645.62 27.9068 -110.343 27.9068 -4277.8 GPRESSURE: 1542 -4597.04 -117.307 -115.173 -121.565 -4620.86 28.221 -114.894 25.5484 -4263.26 ENERGY: 1542 2537.3071 3595.9988 5605.7378 9.8845 -89550.0251 1903.1789 0.0000 0.0000 0.0000 -75897.9179 0.0000 -75897.9179 -75897.9179 0.0000 -4511.9537 -4493.7220 329585.6008 -4511.9537 -4493.7220 LINE MINIMIZER BRACKET: DX 0.000565855 2.24322e-05 DU -2.54438 0.0131454 DUDX -8345.53 -613.412 -306.281 PRESSURE: 1543 -4612.58 -121.644 -110.259 -121.644 -4645.69 27.9448 -110.259 27.9448 -4278.06 GPRESSURE: 1543 -4597.3 -117.39 -115.126 -121.696 -4621.08 28.1461 -114.849 25.5243 -4263.54 ENERGY: 1543 2537.2157 3595.9679 5605.7529 9.8865 -89549.7064 1902.9523 0.0000 0.0000 0.0000 -75897.9311 0.0000 -75897.9311 -75897.9311 0.0000 -4512.1091 -4493.9727 329585.6008 -4512.1091 -4493.9727 LINE MINIMIZER REDUCING GRADIENT FROM 16756 TO 16.756 PRESSURE: 1544 -4607.91 -122.746 -109.372 -122.746 -4629.28 25.043 -109.372 25.043 -4277.52 GPRESSURE: 1544 -4591.45 -119.689 -112.861 -122.155 -4607.49 24.8118 -113.191 22.3711 -4264.67 ENERGY: 1544 2536.0179 3595.9428 5605.2291 9.7984 -89561.6943 1908.8412 0.0000 0.0000 0.0000 -75905.8650 0.0000 -75905.8650 -75905.8650 0.0000 -4504.9033 -4487.8704 329585.6008 -4504.9033 -4487.8704 PRESSURE: 1545 -4606.93 -123.635 -108.603 -123.635 -4616.9 21.909 -108.603 21.909 -4280.91 GPRESSURE: 1545 -4585.72 -121.804 -110.711 -122.438 -4594.41 21.4403 -111.679 19.1568 -4266.11 ENERGY: 1545 2538.5594 3597.1370 5604.7682 9.7719 -89573.8748 1915.2112 0.0000 0.0000 0.0000 -75908.4270 0.0000 -75908.4270 -75908.4270 0.0000 -4501.5785 -4482.0762 329585.6008 -4501.5785 -4482.0762 PRESSURE: 1546 -4616.09 -125.233 -107.398 -125.233 -4603.53 14.8107 -107.398 14.8107 -4298.82 GPRESSURE: 1546 -4574.66 -125.883 -106.723 -122.891 -4568.94 14.4161 -109.054 12.4363 -4269.37 ENERGY: 1546 2554.9725 3603.1867 5604.0343 9.9020 -89598.4912 1929.4459 0.0000 0.0000 0.0000 -75896.9498 0.0000 -75896.9498 -75896.9498 0.0000 -4506.1491 -4470.9873 329585.6008 -4506.1491 -4470.9873 LINE MINIMIZER BRACKET: DX 0.000634369 0.00126874 DU -2.56204 11.4772 DUDX -8228.41 350.321 17717.7 PRESSURE: 1547 -4606.85 -123.579 -108.696 -123.579 -4618.03 22.2399 -108.696 22.2399 -4280.42 GPRESSURE: 1547 -4586.28 -121.626 -110.942 -122.443 -4595.76 21.7854 -111.846 19.4875 -4265.97 ENERGY: 1547 2538.1363 3596.9627 5604.8115 9.7718 -89572.6726 1914.5522 0.0000 0.0000 0.0000 -75908.4381 0.0000 -75908.4381 -75908.4381 0.0000 -4501.7654 -4482.6704 329585.6008 -4501.7654 -4482.6704 LINE MINIMIZER BRACKET: DX 0.000570932 6.34369e-05 DU -2.57315 0.0111058 DUDX -8228.41 -510.319 350.321 PRESSURE: 1548 -4606.9 -123.606 -108.679 -123.606 -4617.61 22.1134 -108.679 22.1134 -4280.61 GPRESSURE: 1548 -4586.1 -121.699 -110.873 -122.447 -4595.26 21.6536 -111.799 19.3606 -4266.04 ENERGY: 1548 2538.2894 3597.0262 5604.7953 9.7718 -89573.1362 1914.7970 0.0000 0.0000 0.0000 -75908.4566 0.0000 -75908.4566 -75908.4566 0.0000 -4501.7105 -4482.4683 329585.6008 -4501.7105 -4482.4683 LINE MINIMIZER BRACKET: DX 2.36166e-05 3.98203e-05 DU -0.0184649 0.0295707 DUDX -510.319 -189.897 350.321 PRESSURE: 1549 -4606.9 -123.608 -108.673 -123.608 -4617.53 22.0946 -108.673 22.0946 -4280.64 GPRESSURE: 1549 -4586.05 -121.708 -110.859 -122.445 -4595.17 21.6337 -111.789 19.3416 -4266.05 ENERGY: 1549 2538.3162 3597.0373 5604.7925 9.7718 -89573.2059 1914.8391 0.0000 0.0000 0.0000 -75908.4490 0.0000 -75908.4490 -75908.4490 0.0000 -4501.6898 -4482.4219 329585.6008 -4501.6898 -4482.4219 LINE MINIMIZER BRACKET: DX 2.36166e-05 4.05455e-06 DU -0.0184649 0.00757648 DUDX -510.319 -189.897 -134.882 PRESSURE: 1550 -4606.9 -123.606 -108.679 -123.606 -4617.61 22.1134 -108.679 22.1134 -4280.61 GPRESSURE: 1550 -4586.1 -121.699 -110.873 -122.447 -4595.26 21.6536 -111.799 19.3606 -4266.04 TIMING: 1550 CPU: 631.757, 0.382531/step Wall: 631.757, 0.382531/step, 0.260333 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550 2538.2894 3597.0262 5604.7953 9.7718 -89573.1362 1914.7970 0.0000 0.0000 0.0000 -75908.4566 0.0000 -75908.4566 -75908.4566 0.0000 -4501.7105 -4482.4683 329585.6008 -4501.7105 -4482.4683 LINE MINIMIZER REDUCING GRADIENT FROM 15094.4 TO 15.0944 PRESSURE: 1551 -4586.86 -122.458 -111.88 -122.458 -4601.56 25.6758 -111.88 25.6758 -4261.37 GPRESSURE: 1551 -4570.54 -121.587 -111.454 -120.085 -4589.62 26.645 -113.113 26.7766 -4250.42 ENERGY: 1551 2539.1119 3596.2859 5604.3090 9.7254 -89585.4726 1920.7852 0.0000 0.0000 0.0000 -75915.2553 0.0000 -75915.2553 -75915.2553 0.0000 -4483.2643 -4470.1957 329585.6008 -4483.2643 -4470.1957 PRESSURE: 1552 -4570.54 -121.157 -115.04 -121.157 -4589.35 29.0496 -115.04 29.0496 -4245.67 GPRESSURE: 1552 -4555.42 -121.384 -112.003 -117.631 -4584.6 31.5399 -114.419 34.0815 -4235.09 ENERGY: 1552 2544.1332 3596.8374 5603.8896 9.7238 -89597.9931 1927.1989 0.0000 0.0000 0.0000 -75916.2102 0.0000 -75916.2102 -75916.2102 0.0000 -4468.5189 -4458.3716 329585.6008 -4468.5189 -4458.3716 PRESSURE: 1553 -4548.73 -118.302 -120.807 -118.302 -4575.84 35.4182 -120.807 35.4182 -4225.29 GPRESSURE: 1553 -4526.17 -120.861 -112.62 -112.608 -4575.78 41.219 -116.547 48.5618 -4205.73 ENERGY: 1553 2566.7803 3601.8112 5603.2494 9.8538 -89623.4744 1941.3437 0.0000 0.0000 0.0000 -75900.4361 0.0000 -75900.4361 -75900.4361 0.0000 -4449.9559 -4435.8913 329585.6008 -4449.9559 -4435.8913 LINE MINIMIZER BRACKET: DX 0.000651124 0.00130225 DU -0.954903 15.7741 DUDX -6035.45 3028.66 21222 PRESSURE: 1554 -4575.64 -121.554 -113.994 -121.554 -4593.01 27.9306 -113.994 27.9306 -4250.59 GPRESSURE: 1554 -4560.49 -121.404 -111.835 -118.408 -4586.2 29.8981 -113.994 31.6304 -4240.25 ENERGY: 1554 2541.9727 3596.5074 5604.0234 9.7194 -89593.7632 1924.9902 0.0000 0.0000 0.0000 -75916.5501 0.0000 -75916.5501 -75916.5501 0.0000 -4473.0835 -4462.3132 329585.6008 -4473.0835 -4462.3132 LINE MINIMIZER BRACKET: DX 0.000431776 0.000219349 DU -1.29485 0.339947 DUDX -6035.45 -25.6412 3028.66 PRESSURE: 1555 -4575.11 -121.506 -114.085 -121.506 -4592.64 28.0507 -114.085 28.0507 -4250.09 GPRESSURE: 1555 -4559.98 -121.392 -111.839 -118.323 -4586.05 30.0697 -114.022 31.8839 -4239.73 ENERGY: 1555 2542.1673 3596.5338 5604.0097 9.7196 -89594.1879 1925.2089 0.0000 0.0000 0.0000 -75916.5486 0.0000 -75916.5486 -75916.5486 0.0000 -4472.6113 -4461.9201 329585.6008 -4472.6113 -4461.9201 LINE MINIMIZER BRACKET: DX 0.000431776 2.19349e-05 DU -1.29485 0.00149356 DUDX -6035.45 -25.6412 279.819 PRESSURE: 1556 -4575.56 -121.549 -114.003 -121.549 -4592.96 27.9443 -114.003 27.9443 -4250.52 GPRESSURE: 1556 -4560.41 -121.404 -111.832 -118.398 -4586.19 29.919 -113.994 31.6618 -4240.17 ENERGY: 1556 2541.9990 3596.5109 5604.0215 9.7194 -89593.8177 1925.0201 0.0000 0.0000 0.0000 -75916.5467 0.0000 -75916.5467 -75916.5467 0.0000 -4473.0145 -4462.2548 329585.6008 -4473.0145 -4462.2548 LINE MINIMIZER BRACKET: DX 0.000431776 3.00024e-06 DU -1.29485 0.00339096 DUDX -6035.45 -25.6412 16.2102 PRESSURE: 1557 -4575.63 -121.553 -113.997 -121.553 -4593.01 27.9344 -113.997 27.9344 -4250.59 GPRESSURE: 1557 -4560.48 -121.404 -111.838 -118.407 -4586.2 29.9025 -113.996 31.6358 -4240.24 ENERGY: 1557 2541.9753 3596.5078 5604.0232 9.7194 -89593.7691 1924.9932 0.0000 0.0000 0.0000 -75916.5502 0.0000 -75916.5502 -75916.5502 0.0000 -4473.0770 -4462.3078 329585.6008 -4473.0770 -4462.3078 LINE MINIMIZER BRACKET: DX 3.00024e-07 2.70021e-06 DU -2.2555e-05 0.00341352 DUDX -25.6412 -21.4758 16.2102 PRESSURE: 1558 -4575.63 -121.553 -113.998 -121.553 -4593 27.9358 -113.998 27.9358 -4250.58 GPRESSURE: 1558 -4560.47 -121.404 -111.838 -118.406 -4586.2 29.9046 -113.997 31.6389 -4240.23 ENERGY: 1558 2541.9777 3596.5081 5604.0230 9.7194 -89593.7743 1924.9959 0.0000 0.0000 0.0000 -75916.5502 0.0000 -75916.5502 -75916.5502 0.0000 -4473.0712 -4462.3029 329585.6008 -4473.0712 -4462.3029 LINE MINIMIZER BRACKET: DX 2.70021e-07 2.43019e-06 DU -3.85717e-05 0.00345209 DUDX -21.4758 -17.716 16.2102 PRESSURE: 1559 -4575.62 -121.552 -114 -121.552 -4593 27.9371 -114 27.9371 -4250.58 GPRESSURE: 1559 -4560.47 -121.404 -111.838 -118.405 -4586.2 29.9064 -113.997 31.6416 -4240.23 ENERGY: 1559 2541.9798 3596.5084 5604.0229 9.7194 -89593.7790 1924.9983 0.0000 0.0000 0.0000 -75916.5502 0.0000 -75916.5502 -75916.5502 0.0000 -4473.0660 -4462.2986 329585.6008 -4473.0660 -4462.2986 LINE MINIMIZER BRACKET: DX 2.43019e-07 2.18717e-06 DU -5.33054e-05 0.00350539 DUDX -17.716 -14.3331 16.2102 LINE MINIMIZER REDUCING GRADIENT FROM 14911.6 TO 14.9116 PRESSURE: 1560 -4564.22 -121.873 -114.736 -121.873 -4575.73 22.7307 -114.736 22.7307 -4253.38 GPRESSURE: 1560 -4557.5 -121.567 -110.824 -116.333 -4580.42 26.234 -113.117 29.5063 -4245.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 2540.3833 3596.1161 5603.7239 9.7456 -89604.3903 1931.0786 0.0000 0.0000 0.0000 -75923.3428 0.0000 -75923.3428 -75923.3428 0.0000 -4464.4411 -4461.1982 329585.6008 -4464.4411 -4461.1982 PRESSURE: 1561 -4556.24 -121.992 -115.485 -121.992 -4562.05 17.42 -115.485 17.42 -4259.84 GPRESSURE: 1561 -4554.69 -121.572 -109.848 -114.098 -4575.1 22.5814 -112.267 27.4003 -4251.52 ENERGY: 1561 2542.9361 3596.8495 5603.4946 9.8251 -89615.0624 1937.5276 0.0000 0.0000 0.0000 -75924.4295 0.0000 -75924.4295 -75924.4295 0.0000 -4459.3751 -4460.4373 329585.6008 -4459.3751 -4460.4373 PRESSURE: 1562 -4550.92 -122.079 -116.964 -122.079 -4546.03 6.30667 -116.964 6.30667 -4283.33 GPRESSURE: 1562 -4549.99 -121.559 -107.896 -109.59 -4566.24 15.2138 -110.595 23.1121 -4264.08 ENERGY: 1562 2560.4648 3601.6988 5603.2441 10.1454 -89636.7753 1951.5741 0.0000 0.0000 0.0000 -75909.6482 0.0000 -75909.6482 -75909.6482 0.0000 -4460.0927 -4460.1034 329585.6008 -4460.0927 -4460.1034 LINE MINIMIZER BRACKET: DX 0.000642259 0.00128452 DU -1.08668 14.7813 DUDX -6119.38 2671.8 20296.7 PRESSURE: 1563 -4558.32 -121.924 -115.246 -121.924 -4565.77 19.0724 -115.246 19.0724 -4257.53 GPRESSURE: 1563 -4555.54 -121.536 -110.135 -114.744 -4576.6 23.7088 -112.515 28.0586 -4249.74 ENERGY: 1563 2541.7145 3596.5054 5603.5574 9.7951 -89611.7810 1935.5135 0.0000 0.0000 0.0000 -75924.6950 0.0000 -75924.6950 -75924.6950 0.0000 -4460.5392 -4460.6256 329585.6008 -4460.5392 -4460.6256 LINE MINIMIZER BRACKET: DX 0.000445642 0.000196617 DU -1.35221 0.265524 DUDX -6119.38 -19.766 2671.8 PRESSURE: 1564 -4558.08 -121.934 -115.249 -121.934 -4565.43 18.9034 -115.249 18.9034 -4257.75 GPRESSURE: 1564 -4555.44 -121.542 -110.085 -114.683 -4576.49 23.5914 -112.469 27.9887 -4249.92 ENERGY: 1564 2541.8192 3596.5350 5603.5509 9.7979 -89612.1183 1935.7134 0.0000 0.0000 0.0000 -75924.7020 0.0000 -75924.7020 -75924.7020 0.0000 -4460.4188 -4460.6167 329585.6008 -4460.4188 -4460.6167 LINE MINIMIZER BRACKET: DX 1.96617e-05 0.000176956 DU -0.00694041 0.272464 DUDX -19.766 249.38 2671.8 PRESSURE: 1565 -4558.13 -121.931 -115.249 -121.931 -4565.51 18.9365 -115.249 18.9365 -4257.71 GPRESSURE: 1565 -4555.46 -121.539 -110.096 -114.694 -4576.52 23.614 -112.478 28.001 -4249.89 ENERGY: 1565 2541.7972 3596.5288 5603.5522 9.7973 -89612.0530 1935.6720 0.0000 0.0000 0.0000 -75924.7055 0.0000 -75924.7055 -75924.7055 0.0000 -4460.4488 -4460.6241 329585.6008 -4460.4488 -4460.6241 LINE MINIMIZER BRACKET: DX 1.55918e-05 4.06996e-06 DU -0.0105294 0.00358897 DUDX -19.766 193.694 249.38 PRESSURE: 1566 -4558.15 -121.927 -115.246 -121.927 -4565.54 18.9494 -115.246 18.9494 -4257.69 GPRESSURE: 1566 -4555.47 -121.536 -110.098 -114.696 -4576.53 23.6226 -112.48 28.005 -4249.88 ENERGY: 1566 2541.7879 3596.5262 5603.5528 9.7970 -89612.0237 1935.6543 0.0000 0.0000 0.0000 -75924.7055 0.0000 -75924.7055 -75924.7055 0.0000 -4460.4600 -4460.6254 329585.6008 -4460.4600 -4460.6254 LINE MINIMIZER BRACKET: DX 1.73763e-06 4.06996e-06 DU -1.49529e-05 0.00358897 DUDX 169.899 193.694 249.38 PRESSURE: 1567 -4558.13 -121.931 -115.249 -121.931 -4565.51 18.9365 -115.249 18.9365 -4257.71 GPRESSURE: 1567 -4555.46 -121.539 -110.096 -114.694 -4576.52 23.614 -112.478 28.001 -4249.89 ENERGY: 1567 2541.7972 3596.5288 5603.5522 9.7973 -89612.0530 1935.6720 0.0000 0.0000 0.0000 -75924.7055 0.0000 -75924.7055 -75924.7055 0.0000 -4460.4488 -4460.6241 329585.6008 -4460.4488 -4460.6241 LINE MINIMIZER REDUCING GRADIENT FROM 16283.7 TO 16.2837 PRESSURE: 1568 -4546.64 -122.771 -115.935 -122.771 -4545.92 18.3814 -115.935 18.3814 -4241.09 GPRESSURE: 1568 -4545.84 -123.047 -112.35 -115.727 -4559.79 22.1924 -114.267 25.7607 -4237.62 ENERGY: 1568 2539.6068 3595.3744 5603.2700 9.8703 -89622.0061 1941.7825 0.0000 0.0000 0.0000 -75932.1021 0.0000 -75932.1021 -75932.1021 0.0000 -4444.5507 -4447.7502 329585.6008 -4444.5507 -4447.7502 PRESSURE: 1569 -4538.83 -123.55 -116.477 -123.55 -4530.17 17.5961 -116.477 17.5961 -4228.35 GPRESSURE: 1569 -4536.31 -124.509 -114.433 -116.723 -4543.37 20.6893 -115.894 23.4424 -4225.68 ENERGY: 1569 2540.8485 3595.2677 5603.0582 10.0193 -89632.0371 1948.2854 0.0000 0.0000 0.0000 -75934.5580 0.0000 -75934.5580 -75934.5580 0.0000 -4432.4507 -4435.1216 329585.6008 -4432.4507 -4435.1216 PRESSURE: 1570 -4535.42 -125.156 -117.436 -125.156 -4510.04 15.3699 -117.436 15.3699 -4214.45 GPRESSURE: 1570 -4518.71 -127.515 -118.436 -118.811 -4511.29 17.4967 -118.961 18.6061 -4202.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 2553.6761 3598.2080 5602.8445 10.5423 -89652.6500 1962.5222 0.0000 0.0000 0.0000 -75924.8568 0.0000 -75924.8568 -75924.8568 0.0000 -4419.9677 -4410.9407 329585.6008 -4419.9677 -4410.9407 LINE MINIMIZER BRACKET: DX 0.000603806 0.00120761 DU -2.45589 9.7012 DUDX -8212.5 -110.652 16251.1 PRESSURE: 1571 -4537.75 -123.711 -116.591 -123.711 -4527.47 17.4367 -116.591 17.4367 -4226.25 GPRESSURE: 1571 -4534.47 -124.81 -114.854 -116.931 -4540.11 20.403 -116.219 22.9947 -4223.32 ENERGY: 1571 2541.5095 3595.3723 5603.0243 10.0581 -89634.0575 1949.6342 0.0000 0.0000 0.0000 -75934.4591 0.0000 -75934.4591 -75934.4591 0.0000 -4430.4911 -4432.6317 329585.6008 -4430.4911 -4432.6317 LINE MINIMIZER BRACKET: DX 0.000603806 0.000120761 DU -2.45589 0.0988872 DUDX -8212.5 -110.652 1515.24 PRESSURE: 1572 -4538.71 -123.57 -116.475 -123.57 -4529.87 17.5749 -116.475 17.5749 -4228.11 GPRESSURE: 1572 -4536.12 -124.543 -114.462 -116.747 -4543.02 20.6547 -115.914 23.3923 -4225.43 ENERGY: 1572 2540.9084 3595.2763 5603.0547 10.0230 -89632.2258 1948.4195 0.0000 0.0000 0.0000 -75934.5439 0.0000 -75934.5439 -75934.5439 0.0000 -4432.2324 -4434.8565 329585.6008 -4432.2324 -4434.8565 LINE MINIMIZER BRACKET: DX 0.000603806 1.20761e-05 DU -2.45589 0.0141689 DUDX -8212.5 -110.652 51.7612 PRESSURE: 1573 -4538.82 -123.552 -116.479 -123.552 -4530.16 17.5975 -116.479 17.5975 -4228.33 GPRESSURE: 1573 -4536.29 -124.513 -114.437 -116.726 -4543.35 20.6889 -115.898 23.4409 -4225.66 ENERGY: 1573 2540.8544 3595.2686 5603.0578 10.0196 -89632.0616 1948.2988 0.0000 0.0000 0.0000 -75934.5623 0.0000 -75934.5623 -75934.5623 0.0000 -4432.4354 -4435.1017 329585.6008 -4432.4354 -4435.1017 LINE MINIMIZER BRACKET: DX 1.20761e-06 1.08685e-05 DU -0.00430177 0.0184706 DUDX -110.652 -94.4239 51.7612 PRESSURE: 1574 -4538.81 -123.555 -116.479 -123.555 -4530.13 17.5941 -116.479 17.5941 -4228.31 GPRESSURE: 1574 -4536.27 -124.517 -114.441 -116.729 -4543.32 20.6842 -115.9 23.4349 -4225.64 ENERGY: 1574 2540.8598 3595.2693 5603.0575 10.0200 -89632.0788 1948.3109 0.0000 0.0000 0.0000 -75934.5613 0.0000 -75934.5613 -75934.5613 0.0000 -4432.4160 -4435.0782 329585.6008 -4432.4160 -4435.0782 LINE MINIMIZER BRACKET: DX 1.20761e-06 1.08685e-06 DU -0.00430177 0.000990479 DUDX -110.652 -94.4239 -79.7682 PRESSURE: 1575 -4538.82 -123.552 -116.479 -123.552 -4530.16 17.5975 -116.479 17.5975 -4228.33 GPRESSURE: 1575 -4536.29 -124.513 -114.437 -116.726 -4543.35 20.6889 -115.898 23.4409 -4225.66 ENERGY: 1575 2540.8544 3595.2686 5603.0578 10.0196 -89632.0616 1948.2988 0.0000 0.0000 0.0000 -75934.5623 0.0000 -75934.5623 -75934.5623 0.0000 -4432.4354 -4435.1017 329585.6008 -4432.4354 -4435.1017 LINE MINIMIZER REDUCING GRADIENT FROM 15775 TO 15.775 PRESSURE: 1576 -4541.81 -123.92 -112.956 -123.92 -4546.82 19.7602 -112.956 19.7602 -4233.85 GPRESSURE: 1576 -4535.52 -126.635 -113.691 -119.705 -4555.46 21.3878 -115.504 23.0488 -4230.42 ENERGY: 1576 2540.2675 3595.3516 5602.6383 10.0838 -89644.6607 1954.7707 0.0000 0.0000 0.0000 -75941.5488 0.0000 -75941.5488 -75941.5488 0.0000 -4440.8274 -4440.4664 329585.6008 -4440.8274 -4440.4664 PRESSURE: 1577 -4548.43 -124.32 -109.384 -124.32 -4567.39 21.6397 -109.384 21.6397 -4243.04 GPRESSURE: 1577 -4534.96 -128.797 -112.902 -122.723 -4568.05 21.9445 -115.067 22.5205 -4235.48 ENERGY: 1577 2543.6910 3596.4965 5602.2776 10.1922 -89657.3555 1961.6315 0.0000 0.0000 0.0000 -75943.0666 0.0000 -75943.0666 -75943.0666 0.0000 -4452.9519 -4446.1617 329585.6008 -4452.9519 -4446.1617 PRESSURE: 1578 -4572.82 -125.153 -101.818 -125.153 -4620.28 25.0201 -101.818 25.0201 -4272.8 GPRESSURE: 1578 -4534.77 -133.155 -110.916 -128.797 -4594.58 23.1186 -113.759 21.5229 -4246.94 ENERGY: 1578 2562.6536 3601.9766 5601.7336 10.5399 -89683.2709 1976.5710 0.0000 0.0000 0.0000 -75929.7962 0.0000 -75929.7962 -75929.7962 0.0000 -4488.6361 -4458.7674 329585.6008 -4488.6361 -4458.7674 LINE MINIMIZER BRACKET: DX 0.000613608 0.00122722 DU -1.51783 13.2704 DUDX -6936.98 1949.66 19911.8 PRESSURE: 1579 -4546.68 -124.255 -110.178 -124.255 -4562.56 21.2287 -110.178 21.2287 -4240.72 GPRESSURE: 1579 -4535.09 -128.345 -113.083 -122.078 -4565.27 21.8132 -115.171 22.6274 -4234.35 ENERGY: 1579 2542.5911 3596.1529 5602.3520 10.1646 -89654.5732 1960.0855 0.0000 0.0000 0.0000 -75943.2271 0.0000 -75943.2271 -75943.2271 0.0000 -4449.9876 -4444.9050 329585.6008 -4449.9876 -4444.9050 LINE MINIMIZER BRACKET: DX 0.000478377 0.000135231 DU -1.67838 0.160548 DUDX -6936.98 -13.0047 1949.66 LINE MINIMIZER REDUCING GRADIENT FROM 16644 TO 16.644 PRESSURE: 1580 -4551.01 -121.057 -108.785 -121.057 -4558.54 20.0333 -108.785 20.0333 -4243.78 GPRESSURE: 1580 -4536.58 -125.308 -112.132 -119.482 -4555.45 20.5619 -114.724 21.4593 -4235.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 2542.5810 3595.9526 5601.8861 10.0725 -89667.0348 1966.2010 0.0000 0.0000 0.0000 -75950.3416 0.0000 -75950.3416 -75950.3416 0.0000 -4451.1115 -4442.4634 329585.6008 -4451.1115 -4442.4634 PRESSURE: 1581 -4559.41 -117.823 -107.1 -117.823 -4558.65 18.7448 -107.1 18.7448 -4250.88 GPRESSURE: 1581 -4538.52 -122.289 -110.903 -116.895 -4546.17 19.3637 -114.01 20.3168 -4236.85 ENERGY: 1581 2546.4110 3596.8277 5601.4782 10.0109 -89679.7572 1972.7206 0.0000 0.0000 0.0000 -75952.3088 0.0000 -75952.3088 -75952.3088 0.0000 -4456.3115 -4440.5119 329585.6008 -4456.3115 -4440.5119 PRESSURE: 1582 -4588.05 -111.132 -103.05 -111.132 -4570.4 15.6031 -103.05 15.6031 -4276.24 GPRESSURE: 1582 -4543.35 -116.155 -107.85 -111.632 -4528.31 16.8049 -111.942 17.846 -4240.43 ENERGY: 1582 2565.6342 3601.8124 5600.8377 9.9807 -89705.4155 1987.0241 0.0000 0.0000 0.0000 -75940.1266 0.0000 -75940.1266 -75940.1266 0.0000 -4478.2303 -4437.3633 329585.6008 -4478.2303 -4437.3633 LINE MINIMIZER BRACKET: DX 0.000589059 0.00117812 DU -1.96722 12.1823 DUDX -7697.77 1283.01 19405.9 PRESSURE: 1583 -4558 -118.271 -107.318 -118.271 -4558.38 18.9422 -107.318 18.9422 -4249.7 GPRESSURE: 1583 -4538.22 -122.702 -111.057 -117.25 -4547.42 19.5408 -114.091 20.4873 -4236.66 ENERGY: 1583 2545.6498 3596.6419 5601.5313 10.0176 -89677.9875 1971.7912 0.0000 0.0000 0.0000 -75952.3557 0.0000 -75952.3557 -75952.3557 0.0000 -4455.3601 -4440.7680 329585.6008 -4455.3601 -4440.7680 LINE MINIMIZER BRACKET: DX 0.000507312 8.17471e-05 DU -2.01412 0.046898 DUDX -7697.77 34.1651 1283.01 PRESSURE: 1584 -4557.15 -118.564 -107.474 -118.564 -4558.27 19.0433 -107.474 19.0433 -4248.97 GPRESSURE: 1584 -4538.03 -122.978 -111.173 -117.488 -4548.21 19.6316 -114.159 20.5723 -4236.51 ENERGY: 1584 2545.2146 3596.5370 5601.5649 10.0220 -89676.8792 1971.2185 0.0000 0.0000 0.0000 -75952.3222 0.0000 -75952.3222 -75952.3222 0.0000 -4454.7942 -4440.9164 329585.6008 -4454.7942 -4440.9164 LINE MINIMIZER BRACKET: DX 5.07312e-05 8.17471e-05 DU -0.0335788 0.046898 DUDX -740.586 34.1651 1283.01 PRESSURE: 1585 -4557.9 -118.306 -107.341 -118.306 -4558.37 18.9499 -107.341 18.9499 -4249.62 GPRESSURE: 1585 -4538.19 -122.735 -111.076 -117.28 -4547.5 19.548 -114.105 20.4937 -4236.64 ENERGY: 1585 2545.6050 3596.6310 5601.5347 10.0180 -89677.8724 1971.7338 0.0000 0.0000 0.0000 -75952.3500 0.0000 -75952.3500 -75952.3500 0.0000 -4455.2973 -4440.7778 329585.6008 -4455.2973 -4440.7778 LINE MINIMIZER BRACKET: DX 5.07312e-06 8.17471e-05 DU -0.00577877 0.046898 DUDX -43.3451 34.1651 1283.01 PRESSURE: 1586 -4557.99 -118.274 -107.321 -118.274 -4558.38 18.9422 -107.321 18.9422 -4249.7 GPRESSURE: 1586 -4538.22 -122.706 -111.058 -117.253 -4547.43 19.541 -114.093 20.4874 -4236.66 ENERGY: 1586 2545.6453 3596.6408 5601.5317 10.0176 -89677.9774 1971.7855 0.0000 0.0000 0.0000 -75952.3566 0.0000 -75952.3566 -75952.3566 0.0000 -4455.3555 -4440.7706 329585.6008 -4455.3555 -4440.7706 LINE MINIMIZER BRACKET: DX 4.56581e-06 5.07312e-07 DU -0.00662798 0.000849207 DUDX -43.3451 26.4388 34.1651 PRESSURE: 1587 -4557.98 -118.279 -107.326 -118.279 -4558.38 18.943 -107.326 18.943 -4249.69 GPRESSURE: 1587 -4538.21 -122.711 -111.063 -117.257 -4547.44 19.5419 -114.098 20.488 -4236.67 ENERGY: 1587 2545.6412 3596.6398 5601.5320 10.0177 -89677.9687 1971.7803 0.0000 0.0000 0.0000 -75952.3577 0.0000 -75952.3577 -75952.3577 0.0000 -4455.3517 -4440.7733 329585.6008 -4455.3517 -4440.7733 LINE MINIMIZER BRACKET: DX 4.10923e-06 4.56581e-07 DU -0.00778142 0.00115344 DUDX -43.3451 19.4419 26.4388 PRESSURE: 1588 -4557.97 -118.283 -107.327 -118.283 -4558.38 18.9458 -107.327 18.9458 -4249.69 GPRESSURE: 1588 -4538.21 -122.714 -111.064 -117.261 -4547.44 19.5443 -114.098 20.4906 -4236.66 ENERGY: 1588 2545.6376 3596.6389 5601.5322 10.0177 -89677.9581 1971.7756 0.0000 0.0000 0.0000 -75952.3560 0.0000 -75952.3560 -75952.3560 0.0000 -4455.3451 -4440.7728 329585.6008 -4455.3451 -4440.7728 LINE MINIMIZER BRACKET: DX 4.10923e-07 4.56581e-07 DU -0.00173089 0.00115344 DUDX 13.1868 19.4419 26.4388 PRESSURE: 1589 -4557.98 -118.279 -107.326 -118.279 -4558.38 18.943 -107.326 18.943 -4249.69 GPRESSURE: 1589 -4538.21 -122.711 -111.063 -117.257 -4547.44 19.5419 -114.098 20.488 -4236.67 ENERGY: 1589 2545.6412 3596.6398 5601.5320 10.0177 -89677.9687 1971.7803 0.0000 0.0000 0.0000 -75952.3577 0.0000 -75952.3577 -75952.3577 0.0000 -4455.3517 -4440.7733 329585.6008 -4455.3517 -4440.7733 LINE MINIMIZER REDUCING GRADIENT FROM 16773 TO 16.773 PRESSURE: 1590 -4555.54 -121.057 -110.626 -121.057 -4563.29 18.5009 -110.626 18.5009 -4245.86 GPRESSURE: 1590 -4535.65 -124.118 -112.029 -120.035 -4548.38 20.2513 -115.825 21.2849 -4235.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 2544.5118 3596.1453 5601.1697 9.8521 -89688.6973 1977.4622 0.0000 0.0000 0.0000 -75959.5560 0.0000 -75959.5560 -75959.5560 0.0000 -4454.8956 -4439.8814 329585.6008 -4454.8956 -4439.8814 PRESSURE: 1591 -4556.8 -123.819 -113.795 -123.819 -4572.01 17.8196 -113.795 17.8196 -4245.96 GPRESSURE: 1591 -4533.11 -125.528 -112.878 -122.814 -4549.51 20.8515 -117.416 21.9629 -4234.9 ENERGY: 1591 2547.1373 3596.6879 5600.8810 9.7461 -89699.4367 1983.5609 0.0000 0.0000 0.0000 -75961.4235 0.0000 -75961.4235 -75961.4235 0.0000 -4458.2570 -4439.1733 329585.6008 -4458.2570 -4439.1733 PRESSURE: 1592 -4571.13 -129.038 -119.651 -129.038 -4601.49 16.0784 -119.651 16.0784 -4257.94 GPRESSURE: 1592 -4528.88 -128.066 -114.14 -128.012 -4552.89 22.0067 -120.159 23.2707 -4234.41 ENERGY: 1592 2563.6701 3600.8927 5600.5218 9.7124 -89721.3525 1997.0647 0.0000 0.0000 0.0000 -75949.4909 0.0000 -75949.4909 -75949.4909 0.0000 -4476.8546 -4438.7228 329585.6008 -4476.8546 -4438.7228 LINE MINIMIZER BRACKET: DX 0.000581016 0.00116203 DU -1.86744 11.9326 DUDX -7810.32 1175.17 19275.9 PRESSURE: 1593 -4556.39 -123.469 -113.409 -123.469 -4570.6 17.925 -113.409 17.925 -4245.76 GPRESSURE: 1593 -4533.43 -125.358 -112.803 -122.462 -4549.33 20.7779 -117.241 21.8817 -4235.01 ENERGY: 1593 2546.5681 3596.5551 5600.9154 9.7569 -89697.9944 1982.7199 0.0000 0.0000 0.0000 -75961.4790 0.0000 -75961.4790 -75961.4790 0.0000 -4457.5813 -4439.2548 329585.6008 -4457.5813 -4439.2548 LINE MINIMIZER BRACKET: DX 0.000503236 7.77799e-05 DU -1.923 0.0555584 DUDX -7810.32 -29.3674 1175.17 PRESSURE: 1594 -4556.43 -123.488 -113.435 -123.488 -4570.72 17.9198 -113.435 17.9198 -4245.77 GPRESSURE: 1594 -4533.4 -125.358 -112.799 -122.481 -4549.33 20.7915 -117.245 21.8946 -4235 ENERGY: 1594 2546.6220 3596.5675 5600.9119 9.7558 -89698.1344 1982.8036 0.0000 0.0000 0.0000 -75961.4736 0.0000 -75961.4736 -75961.4736 0.0000 -4457.6409 -4439.2413 329585.6008 -4457.6409 -4439.2413 LINE MINIMIZER BRACKET: DX 0.000503236 7.77799e-06 DU -1.923 0.0054748 DUDX -7810.32 -29.3674 91.1094 PRESSURE: 1595 -4556.4 -123.469 -113.413 -123.469 -4570.61 17.9246 -113.413 17.9246 -4245.76 GPRESSURE: 1595 -4533.42 -125.356 -112.804 -122.463 -4549.33 20.7792 -117.242 21.883 -4235.01 ENERGY: 1595 2546.5734 3596.5563 5600.9150 9.7568 -89698.0100 1982.7283 0.0000 0.0000 0.0000 -75961.4801 0.0000 -75961.4801 -75961.4801 0.0000 -4457.5891 -4439.2553 329585.6008 -4457.5891 -4439.2553 LINE MINIMIZER BRACKET: DX 7.77799e-07 7.00019e-06 DU -0.00108065 0.00655545 DUDX -29.3674 -17.3193 91.1094 PRESSURE: 1596 -4556.4 -123.473 -113.412 -123.473 -4570.62 17.9293 -113.412 17.9293 -4245.76 GPRESSURE: 1596 -4533.42 -125.358 -112.8 -122.466 -4549.32 20.7856 -117.239 21.8893 -4235.02 ENERGY: 1596 2546.5783 3596.5574 5600.9147 9.7567 -89698.0216 1982.7358 0.0000 0.0000 0.0000 -75961.4787 0.0000 -75961.4787 -75961.4787 0.0000 -4457.5933 -4439.2529 329585.6008 -4457.5933 -4439.2529 LINE MINIMIZER BRACKET: DX 7.77799e-07 7.00019e-07 DU -0.00108065 0.00142841 DUDX -29.3674 -17.3193 -6.42461 PRESSURE: 1597 -4556.4 -123.469 -113.413 -123.469 -4570.61 17.9246 -113.413 17.9246 -4245.76 GPRESSURE: 1597 -4533.42 -125.356 -112.804 -122.463 -4549.33 20.7792 -117.242 21.883 -4235.01 ENERGY: 1597 2546.5734 3596.5563 5600.9150 9.7568 -89698.0100 1982.7283 0.0000 0.0000 0.0000 -75961.4801 0.0000 -75961.4801 -75961.4801 0.0000 -4457.5891 -4439.2553 329585.6008 -4457.5891 -4439.2553 LINE MINIMIZER REDUCING GRADIENT FROM 15322.3 TO 15.3223 PRESSURE: 1598 -4552.55 -119.327 -110.065 -119.327 -4559.85 21.231 -110.065 21.231 -4239.03 GPRESSURE: 1598 -4532.48 -120.411 -109.079 -119.38 -4537.23 22.9963 -113.869 24.6158 -4230.44 ENERGY: 1598 2543.5570 3596.6564 5600.6436 9.6673 -89706.7248 1987.9420 0.0000 0.0000 0.0000 -75968.2585 0.0000 -75968.2585 -75968.2585 0.0000 -4450.4767 -4433.3812 329585.6008 -4450.4767 -4433.3812 PRESSURE: 1599 -4552.28 -114.895 -106.625 -114.895 -4552.79 24.4493 -106.625 24.4493 -4236.05 GPRESSURE: 1599 -4531.77 -115.239 -105.3 -116.059 -4525.5 25.2866 -110.454 27.423 -4226.27 ENERGY: 1599 2543.9185 3597.7782 5600.4350 9.6366 -89715.6064 1993.5198 0.0000 0.0000 0.0000 -75970.3182 0.0000 -75970.3182 -75970.3182 0.0000 -4447.0401 -4427.8478 329585.6008 -4447.0401 -4427.8478 PRESSURE: 1600 -4562.02 -105.858 -99.4884 -105.858 -4549.52 30.2242 -99.4884 30.2242 -4240.86 GPRESSURE: 1600 -4530.64 -104.886 -97.6436 -109.37 -4502.85 29.6875 -103.514 32.8364 -4218.72 TIMING: 1600 CPU: 650.86, 0.382057/step Wall: 650.86, 0.382057/step, 0.254705 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 2554.8083 3603.0800 5600.2063 9.7536 -89733.5731 2005.8177 0.0000 0.0000 0.0000 -75959.9070 0.0000 -75959.9070 -75959.9070 0.0000 -4450.8014 -4417.4029 329585.6008 -4450.8014 -4417.4029 LINE MINIMIZER BRACKET: DX 0.000602063 0.00120413 DU -2.05973 10.4112 DUDX -7401.13 543.907 16552.2 PRESSURE: 1601 -4552.18 -115.377 -106.976 -115.377 -4553.35 24.1385 -106.976 24.1385 -4236.16 GPRESSURE: 1601 -4531.86 -115.791 -105.683 -116.427 -4526.67 25.0599 -110.802 27.1453 -4226.66 ENERGY: 1601 2543.7302 3597.6201 5600.4531 9.6370 -89714.7204 1992.9453 0.0000 0.0000 0.0000 -75970.3347 0.0000 -75970.3347 -75970.3347 0.0000 -4447.2299 -4428.3972 329585.6008 -4447.2299 -4428.3972 LINE MINIMIZER BRACKET: DX 0.000541856 6.02063e-05 DU -2.07622 0.0164855 DUDX -7401.13 -252.275 543.907 PRESSURE: 1602 -4552.21 -115.252 -106.897 -115.252 -4553.19 24.2225 -106.897 24.2225 -4236.12 GPRESSURE: 1602 -4531.85 -115.65 -105.597 -116.33 -4526.37 25.1235 -110.724 27.221 -4226.56 ENERGY: 1602 2543.7723 3597.6571 5600.4487 9.6368 -89714.9275 1993.0827 0.0000 0.0000 0.0000 -75970.3299 0.0000 -75970.3299 -75970.3299 0.0000 -4447.1750 -4428.2588 329585.6008 -4447.1750 -4428.2588 LINE MINIMIZER BRACKET: DX 0.000541856 1.44353e-05 DU -2.07622 0.00484345 DUDX -7401.13 -252.275 -61.438 PRESSURE: 1603 -4552.18 -115.377 -106.976 -115.377 -4553.35 24.1385 -106.976 24.1385 -4236.16 GPRESSURE: 1603 -4531.86 -115.791 -105.683 -116.427 -4526.67 25.0599 -110.802 27.1453 -4226.66 ENERGY: 1603 2543.7302 3597.6201 5600.4531 9.6370 -89714.7204 1992.9453 0.0000 0.0000 0.0000 -75970.3347 0.0000 -75970.3347 -75970.3347 0.0000 -4447.2299 -4428.3972 329585.6008 -4447.2299 -4428.3972 LINE MINIMIZER REDUCING GRADIENT FROM 13624.6 TO 13.6246 PRESSURE: 1604 -4541.7 -118.846 -104.807 -118.846 -4547.75 24.3601 -104.807 24.3601 -4229.11 GPRESSURE: 1604 -4526.56 -118.502 -105.185 -119.433 -4525.1 24.8477 -109.052 26.6579 -4222.68 ENERGY: 1604 2543.0417 3597.6000 5600.1615 9.6354 -89725.0437 1997.7424 0.0000 0.0000 0.0000 -75976.8627 0.0000 -75976.8627 -75976.8627 0.0000 -4439.5220 -4424.7821 329585.6008 -4439.5220 -4424.7821 PRESSURE: 1605 -4534.5 -122.269 -102.504 -122.269 -4545.03 24.6175 -102.504 24.6175 -4224.9 GPRESSURE: 1605 -4521.62 -121.234 -104.599 -122.469 -4523.53 24.7515 -107.218 26.2796 -4218.67 ENERGY: 1605 2545.2660 3598.4492 5599.9150 9.6612 -89735.3906 2002.8917 0.0000 0.0000 0.0000 -75979.2074 0.0000 -75979.2074 -75979.2074 0.0000 -4434.8077 -4421.2737 329585.6008 -4434.8077 -4421.2737 PRESSURE: 1606 -4529.53 -128.688 -97.4606 -128.688 -4549.4 24.7667 -97.4606 24.7667 -4226.12 GPRESSURE: 1606 -4512.45 -126.449 -103.133 -128.288 -4521.55 24.4355 -103.261 25.393 -4211.63 ENERGY: 1606 2558.4724 3602.7557 5599.5582 9.7949 -89756.7468 2014.2865 0.0000 0.0000 0.0000 -75971.8790 0.0000 -75971.8790 -75971.8790 0.0000 -4435.0169 -4415.2126 329585.6008 -4435.0169 -4415.2126 LINE MINIMIZER BRACKET: DX 0.000634185 0.00126837 DU -2.34469 7.32843 DUDX -7150.54 -659.45 12406.9 PRESSURE: 1607 -4533.46 -122.941 -102.046 -122.941 -4544.97 24.6493 -102.046 24.6493 -4224.52 GPRESSURE: 1607 -4520.68 -121.774 -104.489 -123.072 -4523.35 24.7227 -106.861 26.1912 -4218 ENERGY: 1607 2546.0607 3598.7234 5599.8712 9.6696 -89737.5425 2003.9647 0.0000 0.0000 0.0000 -75979.2530 0.0000 -75979.2530 -75979.2530 0.0000 -4434.3167 -4420.6768 329585.6008 -4434.3167 -4420.6768 LINE MINIMIZER BRACKET: DX 0.000126837 0.00114153 DU -0.0455922 7.37403 DUDX -659.45 641.458 12406.9 PRESSURE: 1608 -4533.77 -122.717 -102.17 -122.717 -4544.96 24.6389 -102.17 24.6389 -4224.65 GPRESSURE: 1608 -4520.97 -121.593 -104.501 -122.869 -4523.39 24.7321 -106.951 26.2188 -4218.23 ENERGY: 1608 2545.7933 3598.6317 5599.8850 9.6668 -89736.8529 2003.6193 0.0000 0.0000 0.0000 -75979.2568 0.0000 -75979.2568 -75979.2568 0.0000 -4434.4611 -4420.8672 329585.6008 -4434.4611 -4420.8672 LINE MINIMIZER BRACKET: DX 8.61938e-05 4.06432e-05 DU -0.0493285 0.00373633 DUDX -659.45 224.548 641.458 PRESSURE: 1609 -4533.86 -122.656 -102.216 -122.656 -4544.96 24.6486 -102.216 24.6486 -4224.67 GPRESSURE: 1609 -4521.05 -121.544 -104.514 -122.814 -4523.41 24.7476 -106.988 26.2401 -4218.28 ENERGY: 1609 2545.7158 3598.6050 5599.8892 9.6660 -89736.6387 2003.5164 0.0000 0.0000 0.0000 -75979.2463 0.0000 -75979.2463 -75979.2463 0.0000 -4434.4970 -4420.9144 329585.6008 -4434.4970 -4420.9144 LINE MINIMIZER BRACKET: DX 1.21445e-05 4.06432e-05 DU -0.0104688 0.00373633 DUDX 99.8975 224.548 641.458 PRESSURE: 1610 -4533.77 -122.717 -102.17 -122.717 -4544.96 24.6389 -102.17 24.6389 -4224.65 GPRESSURE: 1610 -4520.97 -121.593 -104.501 -122.869 -4523.39 24.7321 -106.951 26.2188 -4218.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 2545.7933 3598.6317 5599.8850 9.6668 -89736.8529 2003.6193 0.0000 0.0000 0.0000 -75979.2568 0.0000 -75979.2568 -75979.2568 0.0000 -4434.4611 -4420.8672 329585.6008 -4434.4611 -4420.8672 LINE MINIMIZER REDUCING GRADIENT FROM 16302.5 TO 16.3025 PRESSURE: 1611 -4526.85 -118.096 -106.872 -118.096 -4534.8 21.1973 -106.872 21.1973 -4225.17 GPRESSURE: 1611 -4517.34 -117.059 -109.493 -118.094 -4518.63 21.928 -109.994 23.3709 -4215.79 ENERGY: 1611 2545.8992 3599.3497 5599.3944 9.7042 -89748.9089 2008.7014 0.0000 0.0000 0.0000 -75985.8599 0.0000 -75985.8599 -75985.8599 0.0000 -4428.9418 -4417.2521 329585.6008 -4428.9418 -4417.2521 PRESSURE: 1612 -4523.91 -113.402 -111.407 -113.402 -4528.65 17.5246 -111.407 17.5246 -4229.39 GPRESSURE: 1612 -4514.2 -112.525 -114.334 -113.312 -4514.34 18.9976 -112.885 20.3764 -4213.6 ENERGY: 1612 2549.7478 3601.0511 5598.9743 9.7772 -89761.1675 2014.2126 0.0000 0.0000 0.0000 -75987.4044 0.0000 -75987.4044 -75987.4044 0.0000 -4427.3133 -4414.0490 329585.6008 -4427.3133 -4414.0490 PRESSURE: 1613 -4529.13 -103.627 -120.512 -103.627 -4528.23 10.0985 -120.512 10.0985 -4248.58 GPRESSURE: 1613 -4508.55 -103.287 -124.121 -103.541 -4507.1 13.4386 -118.751 14.5841 -4209.73 ENERGY: 1613 2568.7270 3607.3924 5598.3463 10.0278 -89785.9900 2026.5896 0.0000 0.0000 0.0000 -75974.9069 0.0000 -75974.9069 -75974.9069 0.0000 -4435.3120 -4408.4591 329585.6008 -4435.3120 -4408.4591 LINE MINIMIZER BRACKET: DX 0.00056331 0.00112662 DU -1.5445 12.4975 DUDX -7170.14 1997.08 20495.5 PRESSURE: 1614 -4524.25 -114.427 -110.407 -114.427 -4529.65 18.299 -110.407 18.299 -4228.21 GPRESSURE: 1614 -4514.87 -113.506 -113.269 -114.349 -4515.25 19.6058 -112.231 21.0002 -4214.06 ENERGY: 1614 2548.6251 3600.6110 5599.0569 9.7589 -89758.5993 2013.0149 0.0000 0.0000 0.0000 -75987.5324 0.0000 -75987.5324 -75987.5324 0.0000 -4427.3708 -4414.7280 329585.6008 -4427.3708 -4414.7280 LINE MINIMIZER BRACKET: DX 0.000444614 0.000118696 DU -1.6725 0.128007 DUDX -7170.14 62.1903 1997.08 PRESSURE: 1615 -4524.42 -114.767 -110.064 -114.767 -4530.05 18.6115 -110.064 18.6115 -4227.81 GPRESSURE: 1615 -4515.13 -113.831 -112.901 -114.694 -4515.57 19.8582 -112.017 21.2572 -4214.23 ENERGY: 1615 2548.2475 3600.4573 5599.0887 9.7524 -89757.6313 2012.5713 0.0000 0.0000 0.0000 -75987.5141 0.0000 -75987.5141 -75987.5141 0.0000 -4427.4270 -4414.9766 329585.6008 -4427.4270 -4414.9766 LINE MINIMIZER BRACKET: DX 4.44614e-05 0.000118696 DU -0.0183448 0.128007 DUDX -662.419 62.1903 1997.08 PRESSURE: 1616 -4524.27 -114.464 -110.372 -114.464 -4529.7 18.3278 -110.372 18.3278 -4228.18 GPRESSURE: 1616 -4514.9 -113.542 -113.232 -114.388 -4515.29 19.6289 -112.209 21.0235 -4214.09 ENERGY: 1616 2548.5863 3600.5953 5599.0601 9.7582 -89758.5092 2012.9704 0.0000 0.0000 0.0000 -75987.5388 0.0000 -75987.5388 -75987.5388 0.0000 -4427.3833 -4414.7605 329585.6008 -4427.3833 -4414.7605 LINE MINIMIZER BRACKET: DX 4.00153e-05 4.44614e-06 DU -0.0246733 0.00632857 DUDX -662.419 -10.3981 62.1903 LINE MINIMIZER REDUCING GRADIENT FROM 15582.9 TO 15.5829 PRESSURE: 1617 -4515.04 -111.661 -110.815 -111.661 -4511.19 21.1642 -110.815 21.1642 -4218.75 GPRESSURE: 1617 -4509.5 -111.665 -112.777 -112.541 -4504.12 22.3257 -110.381 25.6624 -4204.51 ENERGY: 1617 2546.5596 3600.7656 5598.5420 9.8363 -89768.0669 2018.1815 0.0000 0.0000 0.0000 -75994.1818 0.0000 -75994.1818 -75994.1818 0.0000 -4414.9922 -4406.0473 329585.6008 -4414.9922 -4406.0473 PRESSURE: 1618 -4509.25 -108.851 -110.988 -108.851 -4496.3 23.8373 -110.988 23.8373 -4212.97 GPRESSURE: 1618 -4504.2 -109.851 -112.102 -110.764 -4493.19 24.9978 -108.342 30.2395 -4195.35 ENERGY: 1618 2547.9666 3601.8922 5598.0946 9.9672 -89777.7639 2023.8262 0.0000 0.0000 0.0000 -75996.0171 0.0000 -75996.0171 -75996.0171 0.0000 -4406.1746 -4397.5788 329585.6008 -4406.1746 -4397.5788 PRESSURE: 1619 -4507.62 -102.923 -111.035 -102.923 -4477.7 28.7173 -111.035 28.7173 -4211.88 GPRESSURE: 1619 -4493.48 -106.148 -110.628 -107.081 -4472.32 30.2653 -104.126 39.2584 -4177.69 ENERGY: 1619 2561.0965 3607.0019 5597.4121 10.3900 -89797.4663 2036.4823 0.0000 0.0000 0.0000 -75985.0835 0.0000 -75985.0835 -75985.0835 0.0000 -4399.0662 -4381.1628 329585.6008 -4399.0662 -4381.1628 LINE MINIMIZER BRACKET: DX 0.000577969 0.00115594 DU -1.83529 10.9336 DUDX -7230.82 1139.58 17985.3 PRESSURE: 1620 -4509.77 -109.254 -110.958 -109.254 -4498.06 23.5011 -110.958 23.5011 -4213.53 GPRESSURE: 1620 -4504.85 -110.117 -112.182 -111.025 -4494.62 24.6563 -108.604 29.6466 -4196.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 2547.5840 3601.6887 5598.1496 9.9469 -89776.4606 2023.0555 0.0000 0.0000 0.0000 -75996.0359 0.0000 -75996.0359 -75996.0359 0.0000 -4407.1174 -4398.6670 329585.6008 -4407.1174 -4398.6670 LINE MINIMIZER BRACKET: DX 0.000501649 7.632e-05 DU -1.85408 0.018783 DUDX -7230.82 32.4166 1139.58 PRESSURE: 1621 -4510.2 -109.507 -110.946 -109.507 -4499.27 23.2792 -110.946 23.2792 -4213.97 GPRESSURE: 1621 -4505.33 -110.282 -112.241 -111.187 -4495.59 24.4311 -108.784 29.2546 -4197.36 ENERGY: 1621 2547.3652 3601.5641 5598.1864 9.9340 -89775.6412 2022.5531 0.0000 0.0000 0.0000 -75996.0385 0.0000 -75996.0385 -75996.0385 0.0000 -4407.8130 -4399.4260 329585.6008 -4407.8130 -4399.4260 LINE MINIMIZER BRACKET: DX 0.000451484 5.01649e-05 DU -1.85666 0.00258 DUDX -7230.82 -694.999 32.4166 PRESSURE: 1622 -4509.99 -109.39 -110.958 -109.39 -4498.69 23.3796 -110.958 23.3796 -4213.76 GPRESSURE: 1622 -4505.1 -110.206 -112.22 -111.113 -4495.12 24.5326 -108.707 29.4332 -4196.98 ENERGY: 1622 2547.4639 3601.6212 5598.1692 9.9400 -89776.0180 2022.7865 0.0000 0.0000 0.0000 -75996.0372 0.0000 -75996.0372 -75996.0372 0.0000 -4407.4804 -4399.0676 329585.6008 -4407.4804 -4399.0676 LINE MINIMIZER BRACKET: DX 0.000451484 2.33542e-05 DU -1.85666 0.00124924 DUDX -7230.82 -694.999 -356.515 PRESSURE: 1623 -4510.2 -109.507 -110.946 -109.507 -4499.27 23.2792 -110.946 23.2792 -4213.97 GPRESSURE: 1623 -4505.33 -110.282 -112.241 -111.187 -4495.59 24.4311 -108.784 29.2546 -4197.36 ENERGY: 1623 2547.3652 3601.5641 5598.1864 9.9340 -89775.6412 2022.5531 0.0000 0.0000 0.0000 -75996.0385 0.0000 -75996.0385 -75996.0385 0.0000 -4407.8130 -4399.4260 329585.6008 -4407.8130 -4399.4260 LINE MINIMIZER REDUCING GRADIENT FROM 13515.3 TO 13.5153 PRESSURE: 1624 -4497.59 -110.286 -112.751 -110.286 -4489.55 18.4757 -112.751 18.4757 -4201.95 GPRESSURE: 1624 -4499.62 -111.313 -113.724 -111.594 -4493.9 19.2131 -108.337 25.9162 -4195.08 ENERGY: 1624 2544.7785 3600.5373 5597.7584 9.9542 -89782.5150 2027.2293 0.0000 0.0000 0.0000 -76002.2574 0.0000 -76002.2574 -76002.2574 0.0000 -4396.3626 -4396.1980 329585.6008 -4396.3626 -4396.1980 PRESSURE: 1625 -4487.8 -111.136 -114.477 -111.136 -4482.93 13.5235 -114.477 13.5235 -4192.84 GPRESSURE: 1625 -4493.94 -112.497 -115.213 -112.137 -4492.54 13.9392 -107.895 22.5197 -4193.03 ENERGY: 1625 2545.4682 3600.4161 5597.3795 10.0141 -89789.4487 2032.2981 0.0000 0.0000 0.0000 -76003.8727 0.0000 -76003.8727 -76003.8727 0.0000 -4387.8593 -4393.1681 329585.6008 -4387.8593 -4393.1681 PRESSURE: 1626 -4477.26 -112.483 -117.303 -112.483 -4478.83 2.98075 -117.303 2.98075 -4183.17 GPRESSURE: 1626 -4483.22 -114.794 -117.808 -113.115 -4490.59 3.05936 -106.634 15.32 -4189.45 ENERGY: 1626 2556.6988 3602.8893 5596.7688 10.2511 -89803.5865 2043.6631 0.0000 0.0000 0.0000 -75993.3154 0.0000 -75993.3154 -75993.3154 0.0000 -4379.7515 -4387.7519 329585.6008 -4379.7515 -4387.7519 LINE MINIMIZER BRACKET: DX 0.00062536 0.00125072 DU -1.61523 10.5573 DUDX -6218.98 1093.9 15817.2 PRESSURE: 1627 -4489.07 -111.029 -114.235 -111.029 -4483.74 14.2577 -114.235 14.2577 -4194.05 GPRESSURE: 1627 -4494.78 -112.335 -115.001 -112.073 -4492.74 14.7188 -107.971 23.0158 -4193.36 ENERGY: 1627 2545.1580 3600.3768 5597.4327 10.0027 -89788.4282 2031.5188 0.0000 0.0000 0.0000 -76003.9391 0.0000 -76003.9391 -76003.9391 0.0000 -4388.9554 -4393.6257 329585.6008 -4388.9554 -4393.6257 LINE MINIMIZER BRACKET: DX 0.000532333 9.3027e-05 DU -1.68167 0.0664446 DUDX -6218.98 4.37402 1093.9 LINE MINIMIZER REDUCING GRADIENT FROM 14345.2 TO 14.3452 PRESSURE: 1628 -4486.37 -105.567 -111.238 -105.567 -4468.63 14.0733 -111.238 14.0733 -4190.32 GPRESSURE: 1628 -4493.3 -107.96 -112.998 -105.904 -4478.49 15.073 -104.329 23.6661 -4190.14 ENERGY: 1628 2544.6402 3599.6907 5597.0740 10.0115 -89797.8890 2036.4357 0.0000 0.0000 0.0000 -76010.0368 0.0000 -76010.0368 -76010.0368 0.0000 -4381.7740 -4387.3121 329585.6008 -4381.7740 -4387.3121 PRESSURE: 1629 -4486.9 -99.9676 -108.115 -99.9676 -4456.65 13.6166 -108.115 13.6166 -4189.76 GPRESSURE: 1629 -4492.03 -103.535 -110.942 -99.6636 -4464.31 15.2992 -100.633 24.164 -4187.17 ENERGY: 1629 2547.3753 3599.9607 5596.7651 10.0649 -89807.3902 2041.7545 0.0000 0.0000 0.0000 -76011.4697 0.0000 -76011.4697 -76011.4697 0.0000 -4377.7691 -4381.1706 329585.6008 -4377.7691 -4381.1706 PRESSURE: 1630 -4497.79 -88.3832 -101.473 -88.3832 -4443.36 12.2373 -101.473 12.2373 -4197.95 GPRESSURE: 1630 -4490.18 -94.5739 -106.681 -86.9849 -4437.4 15.6859 -93.0701 25.019 -4181.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 2562.6556 3603.3712 5596.2966 10.3071 -89826.9063 2053.6522 0.0000 0.0000 0.0000 -76000.6235 0.0000 -76000.6235 -76000.6235 0.0000 -4379.6979 -4369.7923 329585.6008 -4379.6979 -4369.7923 LINE MINIMIZER BRACKET: DX 0.000585298 0.0011706 DU -1.43282 10.8461 DUDX -6492.71 1398.17 17335 PRESSURE: 1631 -4486.61 -100.99 -108.692 -100.99 -4458.6 13.7187 -108.692 13.7187 -4189.65 GPRESSURE: 1631 -4492.29 -104.337 -111.321 -100.8 -4466.89 15.2667 -101.307 24.0828 -4187.72 ENERGY: 1631 2546.6358 3599.8405 5596.8176 10.0519 -89805.6822 2040.7573 0.0000 0.0000 0.0000 -76011.5792 0.0000 -76011.5792 -76011.5792 0.0000 -4378.2871 -4382.3005 329585.6008 -4378.2871 -4382.3005 LINE MINIMIZER BRACKET: DX 0.000478914 0.000106384 DU -1.54234 0.109515 DUDX -6492.71 -38.6007 1398.17 PRESSURE: 1632 -4486.62 -100.876 -108.633 -100.876 -4458.38 13.7175 -108.633 13.7175 -4189.64 GPRESSURE: 1632 -4492.26 -104.245 -111.283 -100.674 -4466.61 15.2785 -101.239 24.0986 -4187.65 ENERGY: 1632 2546.7049 3599.8511 5596.8122 10.0531 -89805.8381 2040.8564 0.0000 0.0000 0.0000 -76011.5603 0.0000 -76011.5603 -76011.5603 0.0000 -4378.2131 -4382.1697 329585.6008 -4378.2131 -4382.1697 LINE MINIMIZER BRACKET: DX 0.000478914 1.06384e-05 DU -1.54234 0.018872 DUDX -6492.71 -38.6007 105.083 PRESSURE: 1633 -4486.61 -100.979 -108.688 -100.979 -4458.57 13.719 -108.688 13.719 -4189.66 GPRESSURE: 1633 -4492.29 -104.328 -111.319 -100.787 -4466.86 15.2682 -101.302 24.0847 -4187.72 ENERGY: 1633 2546.6426 3599.8416 5596.8170 10.0520 -89805.6989 2040.7672 0.0000 0.0000 0.0000 -76011.5785 0.0000 -76011.5785 -76011.5785 0.0000 -4378.2809 -4382.2886 329585.6008 -4378.2809 -4382.2886 LINE MINIMIZER BRACKET: DX 0.000478914 1.06384e-06 DU -1.54234 0.000724243 DUDX -6492.71 -38.6007 -24.2462 PRESSURE: 1634 -4486.61 -100.99 -108.692 -100.99 -4458.6 13.7187 -108.692 13.7187 -4189.65 GPRESSURE: 1634 -4492.29 -104.337 -111.321 -100.8 -4466.89 15.2667 -101.307 24.0828 -4187.72 ENERGY: 1634 2546.6358 3599.8405 5596.8176 10.0519 -89805.6822 2040.7573 0.0000 0.0000 0.0000 -76011.5792 0.0000 -76011.5792 -76011.5792 0.0000 -4378.2871 -4382.3005 329585.6008 -4378.2871 -4382.3005 LINE MINIMIZER REDUCING GRADIENT FROM 14353.8 TO 14.3538 PRESSURE: 1635 -4489.51 -103.127 -112.499 -103.127 -4467.15 16.4487 -112.499 16.4487 -4196.44 GPRESSURE: 1635 -4486.62 -107.727 -115.853 -103.534 -4469.56 18.1367 -106.479 26.7918 -4187.12 ENERGY: 1635 2547.6191 3599.5492 5596.5365 10.0021 -89817.1642 2045.6421 0.0000 0.0000 0.0000 -76017.8152 0.0000 -76017.8152 -76017.8152 0.0000 -4384.3677 -4381.0998 329585.6008 -4384.3677 -4381.0998 PRESSURE: 1636 -4495.46 -105.178 -116.13 -105.178 -4479.3 19.0439 -116.13 19.0439 -4206.49 GPRESSURE: 1636 -4480.95 -111.116 -120.303 -106.249 -4472.76 20.9991 -111.552 29.4792 -4186.85 ENERGY: 1636 2551.5229 3600.1169 5596.3051 9.9815 -89828.8496 2050.9375 0.0000 0.0000 0.0000 -76019.9858 0.0000 -76019.9858 -76019.9858 0.0000 -4393.7504 -4380.1835 329585.6008 -4393.7504 -4380.1835 PRESSURE: 1637 -4516.6 -108.524 -123.247 -108.524 -4513.13 23.7883 -123.247 23.7883 -4235.83 GPRESSURE: 1637 -4469.66 -117.386 -129.303 -111.15 -4479.48 26.6417 -121.788 34.7503 -4186.77 ENERGY: 1637 2568.1372 3603.8307 5595.9914 10.0280 -89852.3802 2062.8108 0.0000 0.0000 0.0000 -76011.5820 0.0000 -76011.5820 -76011.5820 0.0000 -4421.8515 -4378.6380 329585.6008 -4421.8515 -4378.6380 LINE MINIMIZER BRACKET: DX 0.00058134 0.00116268 DU -2.17063 8.40377 DUDX -7204.65 -20.3314 14492.7 PRESSURE: 1638 -4497.02 -105.571 -116.839 -105.571 -4482.08 19.5141 -116.839 19.5141 -4208.86 GPRESSURE: 1638 -4479.82 -111.783 -121.185 -106.785 -4473.38 21.5379 -112.565 29.9795 -4186.81 ENERGY: 1638 2552.6550 3600.3335 5596.2648 9.9808 -89831.1830 2052.0469 0.0000 0.0000 0.0000 -76019.9020 0.0000 -76019.9020 -76019.9020 0.0000 -4395.9894 -4380.0024 329585.6008 -4395.9894 -4380.0024 LINE MINIMIZER BRACKET: DX 0.00058134 0.000116268 DU -2.17063 0.0837887 DUDX -7204.65 -20.3314 1421.64 PRESSURE: 1639 -4495.62 -105.221 -116.203 -105.221 -4479.57 19.0869 -116.203 19.0869 -4206.72 GPRESSURE: 1639 -4480.85 -111.186 -120.393 -106.306 -4472.81 21.0483 -111.655 29.5248 -4186.84 ENERGY: 1639 2551.6308 3600.1370 5596.3010 9.9813 -89829.0851 2051.0476 0.0000 0.0000 0.0000 -76019.9873 0.0000 -76019.9873 -76019.9873 0.0000 -4393.9712 -4380.1675 329585.6008 -4393.9712 -4380.1675 LINE MINIMIZER BRACKET: DX 1.16268e-05 0.000104641 DU -0.00143372 0.0852225 DUDX -20.3314 123.852 1421.64 PRESSURE: 1640 -4495.59 -105.215 -116.19 -105.215 -4479.5 19.0746 -116.19 19.0746 -4206.66 GPRESSURE: 1640 -4480.88 -111.173 -120.375 -106.297 -4472.8 21.0348 -111.634 29.5117 -4186.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 2551.6037 3600.1319 5596.3020 9.9814 -89829.0271 2051.0200 0.0000 0.0000 0.0000 -76019.9881 0.0000 -76019.9881 -76019.9881 0.0000 -4393.9170 -4380.1727 329585.6008 -4393.9170 -4380.1727 LINE MINIMIZER BRACKET: DX 8.71375e-06 2.91305e-06 DU -0.00224498 0.00081126 DUDX -20.3314 87.7798 123.852 PRESSURE: 1641 -4495.57 -105.213 -116.184 -105.213 -4479.48 19.0739 -116.184 19.0739 -4206.63 GPRESSURE: 1641 -4480.89 -111.168 -120.368 -106.294 -4472.79 21.0335 -111.625 29.5106 -4186.83 ENERGY: 1641 2551.5934 3600.1300 5596.3024 9.9814 -89829.0025 2051.0095 0.0000 0.0000 0.0000 -76019.9858 0.0000 -76019.9858 -76019.9858 0.0000 -4393.8935 -4380.1718 329585.6008 -4393.8935 -4380.1718 LINE MINIMIZER BRACKET: DX 1.1072e-06 2.91305e-06 DU -0.00226495 0.00081126 DUDX 74.0706 87.7798 123.852 PRESSURE: 1642 -4495.59 -105.215 -116.19 -105.215 -4479.5 19.0746 -116.19 19.0746 -4206.66 GPRESSURE: 1642 -4480.88 -111.173 -120.375 -106.297 -4472.8 21.0348 -111.634 29.5117 -4186.84 ENERGY: 1642 2551.6037 3600.1319 5596.3020 9.9814 -89829.0271 2051.0200 0.0000 0.0000 0.0000 -76019.9881 0.0000 -76019.9881 -76019.9881 0.0000 -4393.9170 -4380.1727 329585.6008 -4393.9170 -4380.1727 LINE MINIMIZER REDUCING GRADIENT FROM 14955.9 TO 14.9559 PRESSURE: 1643 -4504.41 -104.232 -115.18 -104.232 -4477.1 15.0781 -115.18 15.0781 -4200.1 GPRESSURE: 1643 -4483.79 -110.094 -118.583 -105.038 -4466.04 15.5397 -110.234 24.4978 -4180.58 ENERGY: 1643 2550.6429 3599.8531 5595.9887 9.8348 -89838.4274 2055.7813 0.0000 0.0000 0.0000 -76026.3267 0.0000 -76026.3267 -76026.3267 0.0000 -4393.8714 -4376.8048 329585.6008 -4393.8714 -4376.8048 PRESSURE: 1644 -4516.82 -103.089 -114.111 -103.089 -4478.34 10.8587 -114.111 10.8587 -4196.81 GPRESSURE: 1644 -4487.14 -108.955 -116.797 -103.691 -4459.62 9.97868 -108.822 19.4141 -4174.54 ENERGY: 1644 2552.4544 3600.4029 5595.7365 9.7414 -89848.0857 2060.9592 0.0000 0.0000 0.0000 -76028.7912 0.0000 -76028.7912 -76028.7912 0.0000 -4397.3216 -4373.7678 329585.6008 -4397.3216 -4373.7678 PRESSURE: 1645 -4551.23 -100.409 -111.669 -100.409 -4490.89 1.69394 -111.669 1.69394 -4199.39 GPRESSURE: 1645 -4493.93 -106.526 -113.129 -100.806 -4446.96 -1.41594 -105.852 8.96867 -4162.53 ENERGY: 1645 2564.4113 3603.9901 5595.4159 9.7117 -89867.4704 2072.6176 0.0000 0.0000 0.0000 -76021.3238 0.0000 -76021.3238 -76021.3238 0.0000 -4413.8352 -4367.8070 329585.6008 -4413.8352 -4367.8070 LINE MINIMIZER BRACKET: DX 0.000561693 0.00112339 DU -2.46455 7.46737 DUDX -7799.05 -619.92 13854.3 PRESSURE: 1646 -4519.62 -102.858 -113.882 -102.858 -4478.94 9.99473 -113.882 9.99473 -4196.51 GPRESSURE: 1646 -4487.74 -108.732 -116.435 -103.428 -4458.3 8.86923 -108.532 18.3947 -4173.33 ENERGY: 1646 2553.1496 3600.6123 5595.6934 9.7291 -89849.9852 2062.0459 0.0000 0.0000 0.0000 -76028.7549 0.0000 -76028.7549 -76028.7549 0.0000 -4398.3562 -4373.1256 329585.6008 -4398.3562 -4373.1256 LINE MINIMIZER BRACKET: DX 0.000561693 0.000112339 DU -2.46455 0.0362913 DUDX -7799.05 -619.92 819.976 PRESSURE: 1647 -4517.72 -103.007 -114.016 -103.007 -4478.51 10.5773 -114.016 10.5773 -4196.69 GPRESSURE: 1647 -4487.33 -108.874 -116.659 -103.598 -4459.18 9.61578 -108.708 19.0822 -4174.14 ENERGY: 1647 2552.6707 3600.4681 5595.7221 9.7372 -89848.7052 2061.3145 0.0000 0.0000 0.0000 -76028.7928 0.0000 -76028.7928 -76028.7928 0.0000 -4397.6421 -4373.5520 329585.6008 -4397.6421 -4373.5520 LINE MINIMIZER BRACKET: DX 3.69263e-05 7.54123e-05 DU -0.00154884 0.0378401 DUDX -619.92 -146.431 819.976 PRESSURE: 1648 -4517.93 -102.991 -113.997 -102.991 -4478.55 10.5066 -113.997 10.5066 -4196.67 GPRESSURE: 1648 -4487.38 -108.859 -116.63 -103.578 -4459.07 9.52563 -108.684 18.9993 -4174.06 ENERGY: 1648 2552.7223 3600.4836 5595.7188 9.7362 -89848.8494 2061.3967 0.0000 0.0000 0.0000 -76028.7918 0.0000 -76028.7918 -76028.7918 0.0000 -4397.7194 -4373.5030 329585.6008 -4397.7194 -4373.5030 LINE MINIMIZER BRACKET: DX 3.69263e-05 8.51787e-06 DU -0.00154884 0.000921858 DUDX -619.92 -146.431 -37.2969 PRESSURE: 1649 -4517.72 -103.007 -114.016 -103.007 -4478.51 10.5773 -114.016 10.5773 -4196.69 GPRESSURE: 1649 -4487.33 -108.874 -116.659 -103.598 -4459.18 9.61578 -108.708 19.0822 -4174.14 ENERGY: 1649 2552.6707 3600.4681 5595.7221 9.7372 -89848.7052 2061.3145 0.0000 0.0000 0.0000 -76028.7928 0.0000 -76028.7928 -76028.7928 0.0000 -4397.6421 -4373.5520 329585.6008 -4397.6421 -4373.5520 LINE MINIMIZER REDUCING GRADIENT FROM 13108.4 TO 13.1084 PRESSURE: 1650 -4508.82 -100.079 -112.03 -100.079 -4473.16 11.2015 -112.03 11.2015 -4187.08 GPRESSURE: 1650 -4485.88 -105.58 -116.26 -98.2216 -4457.97 10.6968 -108.487 21.2036 -4171.96 TIMING: 1650 CPU: 669.977, 0.382328/step Wall: 669.977, 0.382328/step, 0.249575 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650 2549.4646 3600.0095 5595.4692 9.6164 -89855.1553 2066.0028 0.0000 0.0000 0.0000 -76034.5928 0.0000 -76034.5928 -76034.5928 0.0000 -4389.6857 -4371.9359 329585.6008 -4389.6857 -4371.9359 PRESSURE: 1651 -4502.86 -97.1828 -109.966 -97.1828 -4470.87 11.829 -109.966 11.829 -4179.95 GPRESSURE: 1651 -4484.62 -102.346 -115.849 -92.8885 -4456.94 11.9148 -108.259 23.4637 -4169.67 ENERGY: 1651 2549.2195 3600.3747 5595.2651 9.5437 -89861.5753 2071.0469 0.0000 0.0000 0.0000 -76036.1254 0.0000 -76036.1254 -76036.1254 0.0000 -4384.5604 -4370.4101 329585.6008 -4384.5604 -4370.4101 PRESSURE: 1652 -4500.42 -90.901 -105.585 -90.901 -4475.48 12.7634 -105.585 12.7634 -4173.79 GPRESSURE: 1652 -4483.3 -95.4698 -115.012 -81.7534 -4455.39 14.4053 -107.707 28.0387 -4165.41 ENERGY: 1652 2557.6057 3603.5783 5595.0046 9.5441 -89874.7202 2082.2443 0.0000 0.0000 0.0000 -76026.7431 0.0000 -76026.7431 -76026.7431 0.0000 -4383.2310 -4368.0335 329585.6008 -4383.2310 -4368.0335 LINE MINIMIZER BRACKET: DX 0.000598708 0.00119742 DU -1.53259 9.38235 DUDX -6151.73 815.681 14818.5 PRESSURE: 1653 -4503.44 -97.5291 -110.204 -97.5291 -4471 11.7633 -110.204 11.7633 -4180.73 GPRESSURE: 1653 -4484.78 -102.733 -115.882 -93.5284 -4457.08 11.7721 -108.273 23.1938 -4170 ENERGY: 1653 2549.0920 3600.2868 5595.2871 9.5499 -89860.8262 2070.4182 0.0000 0.0000 0.0000 -76036.1921 0.0000 -76036.1921 -76036.1921 0.0000 -4385.0588 -4370.6193 329585.6008 -4385.0588 -4370.6193 LINE MINIMIZER BRACKET: DX 0.000526371 7.23379e-05 DU -1.59928 0.0666887 DUDX -6151.73 -26.9017 815.681 PRESSURE: 1654 -4503.39 -97.5038 -110.178 -97.5038 -4470.99 11.7706 -110.178 11.7706 -4180.66 GPRESSURE: 1654 -4484.78 -102.704 -115.876 -93.473 -4457.06 11.7862 -108.269 23.2219 -4169.97 ENERGY: 1654 2549.1028 3600.2950 5595.2849 9.5493 -89860.9056 2070.4809 0.0000 0.0000 0.0000 -76036.1927 0.0000 -76036.1927 -76036.1927 0.0000 -4385.0123 -4370.6034 329585.6008 -4385.0123 -4370.6034 LINE MINIMIZER BRACKET: DX 7.23379e-06 6.51041e-05 DU -0.000604865 0.0672936 DUDX -26.9017 57.4154 815.681 PRESSURE: 1655 -4503.4 -97.5124 -110.183 -97.5124 -4470.99 11.7665 -110.183 11.7665 -4180.67 GPRESSURE: 1655 -4484.78 -102.713 -115.878 -93.488 -4457.07 11.781 -108.27 23.2136 -4169.98 ENERGY: 1655 2549.1006 3600.2933 5595.2853 9.5494 -89860.8907 2070.4681 0.0000 0.0000 0.0000 -76036.1939 0.0000 -76036.1939 -76036.1939 0.0000 -4385.0233 -4370.6081 329585.6008 -4385.0233 -4370.6081 LINE MINIMIZER BRACKET: DX 5.76132e-06 1.47247e-06 DU -0.00179817 0.0011933 DUDX -26.9017 40.2231 57.4154 PRESSURE: 1656 -4503.41 -97.5152 -110.186 -97.5152 -4471 11.7658 -110.186 11.7658 -4180.68 GPRESSURE: 1656 -4484.78 -102.716 -115.879 -93.4931 -4457.07 11.7797 -108.271 23.2114 -4169.98 ENERGY: 1656 2549.0997 3600.2927 5595.2855 9.5494 -89860.8840 2070.4631 0.0000 0.0000 0.0000 -76036.1935 0.0000 -76036.1935 -76036.1935 0.0000 -4385.0266 -4370.6089 329585.6008 -4385.0266 -4370.6089 LINE MINIMIZER BRACKET: DX 5.76132e-07 1.47247e-06 DU -0.00036317 0.0011933 DUDX 33.5091 40.2231 57.4154 PRESSURE: 1657 -4503.4 -97.5124 -110.183 -97.5124 -4470.99 11.7665 -110.183 11.7665 -4180.67 GPRESSURE: 1657 -4484.78 -102.713 -115.878 -93.488 -4457.07 11.781 -108.27 23.2136 -4169.98 ENERGY: 1657 2549.1006 3600.2933 5595.2853 9.5494 -89860.8907 2070.4681 0.0000 0.0000 0.0000 -76036.1939 0.0000 -76036.1939 -76036.1939 0.0000 -4385.0233 -4370.6081 329585.6008 -4385.0233 -4370.6081 LINE MINIMIZER REDUCING GRADIENT FROM 13440.9 TO 13.4409 PRESSURE: 1658 -4496.32 -95.8452 -109.881 -95.8452 -4462.65 11.0219 -109.881 11.0219 -4168.61 GPRESSURE: 1658 -4485.53 -102.031 -115.318 -92.1689 -4453.12 11.0405 -108.572 22.8193 -4161.86 ENERGY: 1658 2547.8161 3600.3129 5595.0043 9.5003 -89869.0404 2074.4576 0.0000 0.0000 0.0000 -76041.9492 0.0000 -76041.9492 -76041.9492 0.0000 -4375.8588 -4366.8373 329585.6008 -4375.8588 -4366.8373 PRESSURE: 1659 -4492.43 -94.1559 -109.404 -94.1559 -4457.44 10.0198 -109.404 10.0198 -4159.45 GPRESSURE: 1659 -4486.66 -101.344 -114.618 -90.8333 -4449.39 10.1758 -108.728 22.3011 -4153.99 ENERGY: 1659 2549.4039 3601.1210 5594.7695 9.4839 -89877.2962 2078.7755 0.0000 0.0000 0.0000 -76043.7425 0.0000 -76043.7425 -76043.7425 0.0000 -4369.7744 -4363.3469 329585.6008 -4369.7744 -4363.3469 LDB: ============= START OF LOAD BALANCING ============== 674.436 LDB: ============== END OF LOAD BALANCING =============== 674.436 LDB: =============== DONE WITH MIGRATION ================ 674.437 PRESSURE: 1660 -4493.74 -90.6585 -108.605 -90.6585 -4456.58 7.40208 -108.605 7.40208 -4149.97 GPRESSURE: 1660 -4489.55 -99.919 -113.474 -88.0992 -4442.75 8.22113 -109.302 21.0117 -4139.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 2561.2203 3605.1016 5594.4389 9.5477 -89894.0850 2088.4413 0.0000 0.0000 0.0000 -76035.3351 0.0000 -76035.3351 -76035.3351 0.0000 -4366.7614 -4357.1300 329585.6008 -4366.7614 -4357.1300 LINE MINIMIZER BRACKET: DX 0.000579894 0.00115979 DU -1.79328 8.40734 DUDX -6549.01 365.354 14298.7 PRESSURE: 1661 -4492.69 -94.3154 -109.46 -94.3154 -4457.82 10.1188 -109.46 10.1188 -4160.22 GPRESSURE: 1661 -4486.54 -101.401 -114.694 -90.9561 -4449.75 10.2566 -108.719 22.3457 -4154.75 ENERGY: 1661 2549.1157 3601.0048 5594.7909 9.4841 -89876.4644 2078.3286 0.0000 0.0000 0.0000 -76043.7404 0.0000 -76043.7404 -76043.7404 0.0000 -4370.2429 -4363.6819 329585.6008 -4370.2429 -4363.6819 LINE MINIMIZER BRACKET: DX 5.79894e-05 0.00115979 DU -0.00205875 8.40734 DUDX -327.379 365.354 14298.7 PRESSURE: 1662 -4492.52 -94.2357 -109.428 -94.2357 -4457.59 10.0691 -109.428 10.0691 -4159.78 GPRESSURE: 1662 -4486.58 -101.378 -114.652 -90.8975 -4449.54 10.2157 -108.723 22.3257 -4154.31 ENERGY: 1662 2549.2690 3601.0671 5594.7792 9.4839 -89876.8979 2078.5715 0.0000 0.0000 0.0000 -76043.7273 0.0000 -76043.7273 -76043.7273 0.0000 -4369.9617 -4363.4773 329585.6008 -4369.9617 -4363.4773 LINE MINIMIZER BRACKET: DX 2.64267e-05 0.00115979 DU -0.0151425 8.40734 DUDX 49.7068 365.354 14298.7 PRESSURE: 1663 -4492.43 -94.1559 -109.404 -94.1559 -4457.44 10.0198 -109.404 10.0198 -4159.45 GPRESSURE: 1663 -4486.66 -101.344 -114.618 -90.8333 -4449.39 10.1758 -108.728 22.3011 -4153.99 ENERGY: 1663 2549.4039 3601.1210 5594.7695 9.4839 -89877.2962 2078.7755 0.0000 0.0000 0.0000 -76043.7425 0.0000 -76043.7425 -76043.7425 0.0000 -4369.7744 -4363.3469 329585.6008 -4369.7744 -4363.3469 LINE MINIMIZER REDUCING GRADIENT FROM 15703.1 TO 15.7031 PRESSURE: 1664 -4489.67 -94.5375 -105.816 -94.5375 -4450.44 11.0441 -105.816 11.0441 -4159.18 GPRESSURE: 1664 -4481.83 -101.944 -108.674 -91.9205 -4441.24 8.56904 -103.791 20.8323 -4150.96 ENERGY: 1664 2550.1788 3601.9731 5594.4559 9.5112 -89889.4165 2083.3420 0.0000 0.0000 0.0000 -76049.9556 0.0000 -76049.9556 -76049.9556 0.0000 -4366.4291 -4358.0118 329585.6008 -4366.4291 -4358.0118 PRESSURE: 1665 -4490.7 -94.9916 -102.182 -94.9916 -4447.37 11.81 -102.182 11.81 -4162.47 GPRESSURE: 1665 -4477.45 -102.651 -102.713 -93.1057 -4433.51 6.86215 -98.8294 19.2677 -4148.28 ENERGY: 1665 2553.7871 3603.6030 5594.1885 9.5668 -89901.8063 2088.3044 0.0000 0.0000 0.0000 -76052.3566 0.0000 -76052.3566 -76052.3566 0.0000 -4366.8493 -4353.0792 329585.6008 -4366.8493 -4353.0792 PRESSURE: 1666 -4503.04 -95.6771 -94.4916 -95.6771 -4451.81 12.7112 -94.4916 12.7112 -4178.58 GPRESSURE: 1666 -4468.75 -103.931 -90.4411 -95.2755 -4418.01 3.22606 -88.5234 15.9377 -4142.82 ENERGY: 1666 2569.5740 3609.1957 5593.7913 9.7633 -89926.4317 2099.4773 0.0000 0.0000 0.0000 -76044.6301 0.0000 -76044.6301 -76044.6301 0.0000 -4377.8095 -4343.1940 329585.6008 -4377.8095 -4343.1940 LINE MINIMIZER BRACKET: DX 0.000526301 0.0010526 DU -2.40096 7.72649 DUDX -8110.57 -467.143 15034.9 PRESSURE: 1667 -4491.3 -95.0567 -101.424 -95.0567 -4447.13 11.9495 -101.424 11.9495 -4163.49 GPRESSURE: 1667 -4476.54 -102.77 -101.493 -93.3173 -4431.9 6.52412 -97.8104 18.9588 -4147.72 ENERGY: 1667 2554.8500 3604.0222 5594.1405 9.5813 -89904.2484 2089.3457 0.0000 0.0000 0.0000 -76052.3087 0.0000 -76052.3087 -76052.3087 0.0000 -4367.3044 -4352.0555 329585.6008 -4367.3044 -4352.0555 LINE MINIMIZER BRACKET: DX 0.000526301 0.00010526 DU -2.40096 0.0479004 DUDX -8110.57 -467.143 1069.17 PRESSURE: 1668 -4490.8 -95.0125 -101.989 -95.0125 -4447.29 11.8287 -101.989 11.8287 -4162.69 GPRESSURE: 1668 -4477.17 -102.685 -102.403 -93.1648 -4433.09 6.75825 -98.5712 19.1727 -4148.12 ENERGY: 1668 2554.0455 3603.7062 5594.1762 9.5704 -89902.4038 2088.5666 0.0000 0.0000 0.0000 -76052.3390 0.0000 -76052.3390 -76052.3390 0.0000 -4366.9270 -4352.7949 329585.6008 -4366.9270 -4352.7949 LINE MINIMIZER BRACKET: DX 0.000526301 2.66597e-05 DU -2.40096 0.0175217 DUDX -8110.57 -467.143 -78.3592 PRESSURE: 1669 -4490.7 -94.9916 -102.182 -94.9916 -4447.37 11.81 -102.182 11.81 -4162.47 GPRESSURE: 1669 -4477.45 -102.651 -102.713 -93.1057 -4433.51 6.86215 -98.8294 19.2677 -4148.28 ENERGY: 1669 2553.7871 3603.6030 5594.1885 9.5668 -89901.8063 2088.3044 0.0000 0.0000 0.0000 -76052.3566 0.0000 -76052.3566 -76052.3566 0.0000 -4366.8493 -4353.0792 329585.6008 -4366.8493 -4353.0792 LINE MINIMIZER REDUCING GRADIENT FROM 14124.7 TO 14.1247 PRESSURE: 1670 -4480.15 -93.3394 -102.086 -93.3394 -4441.73 12.2336 -102.086 12.2336 -4154.2 GPRESSURE: 1670 -4466.01 -99.2803 -102.797 -90.1558 -4429.42 5.74401 -99.6164 17.6451 -4143.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 2553.0263 3603.3258 5593.8655 9.6234 -89910.2484 2092.4351 0.0000 0.0000 0.0000 -76057.9722 0.0000 -76057.9722 -76057.9722 0.0000 -4358.6920 -4346.3898 329585.6008 -4358.6920 -4346.3898 PRESSURE: 1671 -4472.94 -91.7114 -101.931 -91.7114 -4439.6 12.458 -101.931 12.458 -4149 GPRESSURE: 1671 -4454.97 -95.94 -102.844 -87.2338 -4425.79 4.56098 -100.369 15.9662 -4139.47 ENERGY: 1671 2555.6417 3603.8927 5593.6001 9.7317 -89918.8381 2096.9273 0.0000 0.0000 0.0000 -76059.0446 0.0000 -76059.0446 -76059.0446 0.0000 -4353.8470 -4340.0767 329585.6008 -4353.8470 -4340.0767 PRESSURE: 1672 -4468.73 -88.3978 -101.724 -88.3978 -4445.26 12.507 -101.724 12.507 -4147.16 GPRESSURE: 1672 -4434.21 -89.274 -103.133 -81.3647 -4419.26 2.14453 -102.038 12.5967 -4131.09 ENERGY: 1672 2571.0207 3607.5575 5593.2412 10.1040 -89936.1738 2107.0422 0.0000 0.0000 0.0000 -76047.2083 0.0000 -76047.2083 -76047.2083 0.0000 -4353.7182 -4328.1859 329585.6008 -4353.7182 -4328.1859 LINE MINIMIZER BRACKET: DX 0.000566724 0.00113345 DU -1.07238 11.8363 DUDX -5953.35 2237.99 18724.9 PRESSURE: 1673 -4474.58 -92.1892 -101.921 -92.1892 -4439.84 12.4227 -101.921 12.4227 -4150.14 GPRESSURE: 1673 -4457.93 -96.8758 -102.776 -88.0626 -4426.74 4.89435 -100.109 16.4317 -4140.64 ENERGY: 1673 2554.5996 3603.6558 5593.6664 9.6972 -89916.5132 2095.6739 0.0000 0.0000 0.0000 -76059.2204 0.0000 -76059.2204 -76059.2204 0.0000 -4354.8529 -4341.7701 329585.6008 -4354.8529 -4341.7701 LINE MINIMIZER BRACKET: DX 0.000413183 0.000153541 DU -1.24815 0.175769 DUDX -5953.35 16.4214 2237.99 PRESSURE: 1674 -4475.07 -92.2905 -101.94 -92.2905 -4439.93 12.4122 -101.94 12.4122 -4150.48 GPRESSURE: 1674 -4458.75 -97.1032 -102.781 -88.257 -4426.98 4.9834 -100.063 16.5583 -4140.94 ENERGY: 1674 2554.3615 3603.6026 5593.6849 9.6886 -89915.8828 2095.3413 0.0000 0.0000 0.0000 -76059.2040 0.0000 -76059.2040 -76059.2040 0.0000 -4355.1572 -4342.2229 329585.6008 -4355.1572 -4342.2229 LINE MINIMIZER BRACKET: DX 4.13183e-05 0.000153541 DU -0.0163925 0.175769 DUDX -581.584 16.4214 2237.99 PRESSURE: 1675 -4474.63 -92.1984 -101.921 -92.1984 -4439.84 12.4237 -101.921 12.4237 -4150.18 GPRESSURE: 1675 -4458.01 -96.8974 -102.775 -88.0816 -4426.76 4.90525 -100.104 16.4461 -4140.67 ENERGY: 1675 2554.5750 3603.6502 5593.6682 9.6964 -89916.4509 2095.6406 0.0000 0.0000 0.0000 -76059.2206 0.0000 -76059.2206 -76059.2206 0.0000 -4354.8834 -4341.8162 329585.6008 -4354.8834 -4341.8162 LINE MINIMIZER BRACKET: DX 3.71865e-05 4.13183e-06 DU -0.0165831 0.000190543 DUDX -581.584 -43.3312 16.4214 PRESSURE: 1676 -4474.61 -92.196 -101.921 -92.196 -4439.84 12.4231 -101.921 12.4231 -4150.17 GPRESSURE: 1676 -4458 -96.8918 -102.775 -88.0769 -4426.75 4.90239 -100.105 16.4424 -4140.66 ENERGY: 1676 2554.5809 3603.6516 5593.6677 9.6966 -89916.4651 2095.6486 0.0000 0.0000 0.0000 -76059.2197 0.0000 -76059.2197 -76059.2197 0.0000 -4354.8750 -4341.8041 329585.6008 -4354.8750 -4341.8041 LINE MINIMIZER BRACKET: DX 3.71865e-05 1.0008e-06 DU -0.0165831 0.000883236 DUDX -581.584 -43.3312 -28.8684 PRESSURE: 1677 -4474.63 -92.1984 -101.921 -92.1984 -4439.84 12.4237 -101.921 12.4237 -4150.18 GPRESSURE: 1677 -4458.01 -96.8974 -102.775 -88.0816 -4426.76 4.90525 -100.104 16.4461 -4140.67 ENERGY: 1677 2554.5750 3603.6502 5593.6682 9.6964 -89916.4509 2095.6406 0.0000 0.0000 0.0000 -76059.2206 0.0000 -76059.2206 -76059.2206 0.0000 -4354.8834 -4341.8162 329585.6008 -4354.8834 -4341.8162 LINE MINIMIZER REDUCING GRADIENT FROM 13115.9 TO 13.1159 PRESSURE: 1678 -4461.38 -94.8848 -100.135 -94.8848 -4422.76 10.5604 -100.135 10.5604 -4131.4 GPRESSURE: 1678 -4453.39 -99.5672 -102.254 -91.4776 -4417.96 3.43499 -99.8251 14.0333 -4129.24 ENERGY: 1678 2551.6849 3602.9248 5593.2544 9.7532 -89921.5342 2098.9874 0.0000 0.0000 0.0000 -76064.9295 0.0000 -76064.9295 -76064.9295 0.0000 -4338.5153 -4333.5292 329585.6008 -4338.5153 -4333.5292 PRESSURE: 1679 -4451.35 -97.5636 -98.324 -97.5636 -4408.61 8.51332 -98.324 8.51332 -4115.5 GPRESSURE: 1679 -4449.15 -102.203 -101.721 -94.8331 -4409.18 1.94066 -99.5317 11.5946 -4117.99 ENERGY: 1679 2551.2981 3602.9635 5592.8906 9.8475 -89926.6752 2102.6527 0.0000 0.0000 0.0000 -76067.0227 0.0000 -76067.0227 -76067.0227 0.0000 -4325.1520 -4325.4386 329585.6008 -4325.1520 -4325.4386 LDB: ============= START OF LOAD BALANCING ============== 682.105 LDB: ============== END OF LOAD BALANCING =============== 682.105 LDB: =============== DONE WITH MIGRATION ================ 682.105 PRESSURE: 1680 -4440.22 -102.876 -94.4941 -102.876 -4389.25 3.98368 -94.4941 3.98368 -4092.14 GPRESSURE: 1680 -4441.1 -107.316 -100.492 -101.395 -4391.77 -1.04579 -98.789 6.76831 -4095.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 2558.0194 3605.3332 5592.3135 10.1503 -89936.9597 2110.9805 0.0000 0.0000 0.0000 -76060.1628 0.0000 -76060.1628 -76060.1628 0.0000 -4307.2031 -4309.5950 329585.6008 -4307.2031 -4309.5950 LINE MINIMIZER BRACKET: DX 0.000573264 0.00114653 DU -2.09328 6.8599 DUDX -6781.53 -442.492 12291.2 PRESSURE: 1681 -4449.65 -98.0793 -97.9236 -98.0793 -4406.15 8.11889 -97.9236 8.11889 -4112.64 GPRESSURE: 1681 -4448.27 -102.706 -101.577 -95.4793 -4407.44 1.67388 -99.4375 11.1427 -4115.74 ENERGY: 1681 2551.5206 3603.0630 5592.8239 9.8709 -89927.6851 2103.4248 0.0000 0.0000 0.0000 -76066.9819 0.0000 -76066.9819 -76066.9819 0.0000 -4322.8098 -4323.8148 329585.6008 -4322.8098 -4323.8148 LINE MINIMIZER BRACKET: DX 0.000573264 0.000114653 DU -2.09328 0.0408053 DUDX -6781.53 -442.492 826.402 PRESSURE: 1682 -4450.86 -97.7243 -98.2007 -97.7243 -4407.9 8.42031 -98.2007 8.42031 -4114.67 GPRESSURE: 1682 -4448.9 -102.36 -101.668 -95.0303 -4408.67 1.88408 -99.4919 11.4852 -4117.35 ENERGY: 1682 2551.3497 3602.9880 5592.8719 9.8538 -89926.9423 2102.8653 0.0000 0.0000 0.0000 -76067.0135 0.0000 -76067.0135 -76067.0135 0.0000 -4324.4764 -4324.9728 329585.6008 -4324.4764 -4324.9728 LINE MINIMIZER BRACKET: DX 0.000573264 3.17718e-05 DU -2.09328 0.00926947 DUDX -6781.53 -442.492 -90.7704 PRESSURE: 1683 -4451.35 -97.5636 -98.324 -97.5636 -4408.61 8.51332 -98.324 8.51332 -4115.5 GPRESSURE: 1683 -4449.15 -102.203 -101.721 -94.8331 -4409.18 1.94066 -99.5317 11.5946 -4117.99 ENERGY: 1683 2551.2981 3602.9635 5592.8906 9.8475 -89926.6752 2102.6527 0.0000 0.0000 0.0000 -76067.0227 0.0000 -76067.0227 -76067.0227 0.0000 -4325.1520 -4325.4386 329585.6008 -4325.1520 -4325.4386 LINE MINIMIZER REDUCING GRADIENT FROM 13374 TO 13.374 PRESSURE: 1684 -4440.38 -99.9397 -96.0024 -99.9397 -4404.56 9.85254 -96.0024 9.85254 -4121.45 GPRESSURE: 1684 -4443.27 -107.184 -99.9704 -99.4596 -4411.04 2.89777 -98.1853 12.5858 -4121.53 ENERGY: 1684 2549.6804 3602.8613 5592.4125 9.8700 -89933.5498 2105.8801 0.0000 0.0000 0.0000 -76072.8457 0.0000 -76072.8457 -76072.8457 0.0000 -4322.1324 -4325.2795 329585.6008 -4322.1324 -4325.2795 PRESSURE: 1685 -4432.38 -102.308 -93.5838 -102.308 -4403.63 11.0194 -93.5838 11.0194 -4130.24 GPRESSURE: 1685 -4437.49 -112.098 -98.1094 -104.04 -4413.07 3.77062 -96.7323 13.488 -4125.19 ENERGY: 1685 2550.4519 3603.4814 5591.9786 9.9110 -89940.4884 2109.4345 0.0000 0.0000 0.0000 -76075.2310 0.0000 -76075.2310 -76075.2310 0.0000 -4322.0827 -4325.2494 329585.6008 -4322.0827 -4325.2494 PRESSURE: 1686 -4425.5 -106.941 -88.6215 -106.941 -4411.02 13.2224 -88.6215 13.2224 -4156.05 GPRESSURE: 1686 -4426.38 -121.678 -94.2626 -112.945 -4417.56 5.59208 -93.6872 15.3694 -4132.69 ENERGY: 1686 2559.2037 3606.8922 5591.2441 10.0495 -89954.5577 2117.5637 0.0000 0.0000 0.0000 -76069.6046 0.0000 -76069.6046 -76069.6046 0.0000 -4330.8574 -4325.5456 329585.6008 -4330.8574 -4325.5456 LINE MINIMIZER BRACKET: DX 0.000569809 0.00113962 DU -2.38528 5.62643 DUDX -7326.42 -1250.65 11033.9 PRESSURE: 1687 -4431.17 -102.792 -93.1236 -102.792 -4403.86 11.2634 -93.1236 11.2634 -4132.37 GPRESSURE: 1687 -4436.37 -113.092 -97.7652 -104.964 -4413.54 3.96469 -96.4701 13.6877 -4125.97 ENERGY: 1687 2550.8988 3603.6945 5591.8963 9.9216 -89941.9276 2110.1935 0.0000 0.0000 0.0000 -76075.3229 0.0000 -76075.3229 -76075.3229 0.0000 -4322.4667 -4325.2924 329585.6008 -4322.4667 -4325.2924 LINE MINIMIZER BRACKET: DX 0.000115168 0.00102445 DU -0.0918746 5.7183 DUDX -1250.65 -17.8082 11033.9 PRESSURE: 1688 -4430.16 -103.24 -92.6649 -103.24 -4404.13 11.4484 -92.6649 11.4484 -4134.35 GPRESSURE: 1688 -4435.34 -113.992 -97.4112 -105.802 -4413.93 4.10828 -96.1888 13.8351 -4126.64 ENERGY: 1688 2551.3788 3603.9090 5591.8246 9.9316 -89943.1841 2110.8802 0.0000 0.0000 0.0000 -76075.2599 0.0000 -76075.2599 -76075.2599 0.0000 -4322.8795 -4325.3050 329585.6008 -4322.8795 -4325.3050 LINE MINIMIZER BRACKET: DX 0.000115168 0.000102445 DU -0.0918746 0.0629529 DUDX -1250.65 -17.8082 1080.06 PRESSURE: 1689 -4431.1 -102.834 -93.076 -102.834 -4403.9 11.2943 -93.076 11.2943 -4132.56 GPRESSURE: 1689 -4436.3 -113.178 -97.7282 -105.045 -4413.6 3.99026 -96.4406 13.7135 -4126.03 ENERGY: 1689 2550.9433 3603.7149 5591.8890 9.9225 -89942.0666 2110.2616 0.0000 0.0000 0.0000 -76075.3350 0.0000 -76075.3350 -76075.3350 0.0000 -4322.5194 -4325.3089 329585.6008 -4322.5194 -4325.3089 LINE MINIMIZER BRACKET: DX 1.02445e-05 9.22006e-05 DU -0.0121724 0.0751253 DUDX -17.8082 91.8977 1080.06 PRESSURE: 1690 -4431.1 -102.829 -93.08 -102.829 -4403.9 11.2933 -93.08 11.2933 -4132.54 GPRESSURE: 1690 -4436.3 -113.169 -97.731 -105.037 -4413.59 3.98979 -96.4426 13.713 -4126.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 2550.9389 3603.7129 5591.8898 9.9225 -89942.0503 2110.2548 0.0000 0.0000 0.0000 -76075.3315 0.0000 -76075.3315 -76075.3315 0.0000 -4322.5114 -4325.3046 329585.6008 -4322.5114 -4325.3046 LINE MINIMIZER BRACKET: DX 1.02445e-06 9.22006e-05 DU -0.00350241 0.0751253 DUDX 80.9795 91.8977 1080.06 PRESSURE: 1691 -4431.1 -102.834 -93.076 -102.834 -4403.9 11.2943 -93.076 11.2943 -4132.56 GPRESSURE: 1691 -4436.3 -113.178 -97.7282 -105.045 -4413.6 3.99026 -96.4406 13.7135 -4126.03 ENERGY: 1691 2550.9433 3603.7149 5591.8890 9.9225 -89942.0666 2110.2616 0.0000 0.0000 0.0000 -76075.3350 0.0000 -76075.3350 -76075.3350 0.0000 -4322.5194 -4325.3089 329585.6008 -4322.5194 -4325.3089 LINE MINIMIZER REDUCING GRADIENT FROM 13574.9 TO 13.5749 PRESSURE: 1692 -4445.17 -97.7263 -90.9 -97.7263 -4409.52 10.8064 -90.9 10.8064 -4131.64 GPRESSURE: 1692 -4444.51 -108.29 -94.7994 -99.9516 -4413.91 2.54929 -94.8498 12.7462 -4121.52 ENERGY: 1692 2552.3181 3603.9105 5591.4001 9.8519 -89951.5099 2113.3376 0.0000 0.0000 0.0000 -76080.6916 0.0000 -76080.6916 -76080.6916 0.0000 -4328.7784 -4326.6487 329585.6008 -4328.7784 -4326.6487 PRESSURE: 1693 -4462.3 -92.574 -88.8201 -92.574 -4418.14 10.1511 -88.8201 10.1511 -4133.85 GPRESSURE: 1693 -4452.83 -103.333 -91.9676 -94.7775 -4414.14 1.02627 -93.358 11.7016 -4117.25 ENERGY: 1693 2556.6643 3604.9998 5590.9692 9.8176 -89960.8928 2116.7765 0.0000 0.0000 0.0000 -76081.6654 0.0000 -76081.6654 -76081.6654 0.0000 -4338.0988 -4328.0777 329585.6008 -4338.0988 -4328.0777 PRESSURE: 1694 -4506.43 -81.8555 -84.9132 -81.8555 -4445.47 8.51714 -84.9132 8.51714 -4147.87 GPRESSURE: 1694 -4470.46 -92.9022 -86.5784 -83.915 -4415.46 -2.07527 -90.6114 9.54057 -4109.73 ENERGY: 1694 2574.3272 3609.8654 5590.2808 9.8563 -89980.0725 2124.7864 0.0000 0.0000 0.0000 -76070.9564 0.0000 -76070.9564 -76070.9564 0.0000 -4366.5890 -4331.8818 329585.6008 -4366.5890 -4331.8818 LINE MINIMIZER BRACKET: DX 0.000549218 0.00109844 DU -0.973745 10.7089 DUDX -5830.67 1950.18 17674.8 PRESSURE: 1695 -4457.47 -93.9255 -89.3961 -93.9255 -4415.52 10.3578 -89.3961 10.3578 -4132.95 GPRESSURE: 1695 -4450.6 -104.637 -92.7384 -96.1369 -4414.01 1.45329 -93.7785 12.0026 -4118.32 ENERGY: 1695 2555.2382 3604.6280 5591.0764 9.8231 -89958.3989 2115.8402 0.0000 0.0000 0.0000 -76081.7928 0.0000 -76081.7928 -76081.7928 0.0000 -4335.3126 -4327.6445 329585.6008 -4335.3126 -4327.6445 LINE MINIMIZER BRACKET: DX 0.000405378 0.00014384 DU -1.1012 0.127457 DUDX -5830.67 -92.1236 1950.18 PRESSURE: 1696 -4457.95 -93.7875 -89.3388 -93.7875 -4415.77 10.3367 -89.3388 10.3367 -4133.02 GPRESSURE: 1696 -4450.83 -104.506 -92.6619 -95.9979 -4414.02 1.40979 -93.7372 11.972 -4118.21 ENERGY: 1696 2555.3716 3604.6624 5591.0655 9.8225 -89958.6477 2115.9327 0.0000 0.0000 0.0000 -76081.7929 0.0000 -76081.7929 -76081.7929 0.0000 -4335.5810 -4327.6864 329585.6008 -4335.5810 -4327.6864 LINE MINIMIZER BRACKET: DX 1.4384e-05 0.000129456 DU -9.98783e-05 0.127557 DUDX -92.1236 111.981 1950.18 LINE MINIMIZER REDUCING GRADIENT FROM 12643.5 TO 12.6435 PRESSURE: 1697 -4464.62 -98.7362 -93.2139 -98.7362 -4418.84 10.3429 -93.2139 10.3429 -4130.48 GPRESSURE: 1697 -4450.84 -105.825 -94.9997 -97.7518 -4410.85 1.1726 -97.5103 12.3785 -4116.24 ENERGY: 1697 2555.1571 3604.4064 5590.7359 9.7423 -89965.7300 2118.6140 0.0000 0.0000 0.0000 -76087.0743 0.0000 -76087.0743 -76087.0743 0.0000 -4337.9820 -4325.9764 329585.6008 -4337.9820 -4325.9764 PRESSURE: 1698 -4474.19 -103.693 -97.081 -103.693 -4424.99 10.3655 -97.081 10.3655 -4130.86 GPRESSURE: 1698 -4450.94 -107.101 -97.3535 -99.4724 -4407.86 1.02673 -101.296 12.8726 -4114.45 ENERGY: 1698 2557.5016 3604.9108 5590.4618 9.7157 -89972.8538 2121.6147 0.0000 0.0000 0.0000 -76088.6491 0.0000 -76088.6491 -76088.6491 0.0000 -4343.3460 -4324.4188 329585.6008 -4343.3460 -4324.4188 PRESSURE: 1699 -4502.45 -113.809 -104.965 -113.809 -4446.46 10.162 -104.965 10.162 -4140.27 GPRESSURE: 1699 -4451.79 -109.717 -102.269 -102.969 -4402.38 0.629284 -109.092 13.76 -4111.37 ENERGY: 1699 2569.8703 3608.2046 5590.0814 9.8245 -89987.3389 2128.6095 0.0000 0.0000 0.0000 -76080.7485 0.0000 -76080.7485 -76080.7485 0.0000 -4363.0628 -4321.8471 329585.6008 -4363.0628 -4321.8471 LINE MINIMIZER BRACKET: DX 0.000564015 0.00112803 DU -1.5748 7.90061 DUDX -6106.47 442.773 13613.1 PRESSURE: 1700 -4473.09 -103.177 -96.6854 -103.177 -4424.22 10.3442 -96.6854 10.3442 -4130.67 GPRESSURE: 1700 -4450.92 -106.954 -97.1081 -99.283 -4408.14 1.0194 -100.908 12.8023 -4114.6 TIMING: 1700 CPU: 689.125, 0.382972/step Wall: 689.125, 0.382972/step, 0.244677 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700 2557.1520 3604.8262 5590.4867 9.7160 -89972.1265 2121.3000 0.0000 0.0000 0.0000 -76088.6456 0.0000 -76088.6456 -76088.6456 0.0000 -4342.6612 -4324.5534 329585.6008 -4342.6612 -4324.5534 LINE MINIMIZER BRACKET: DX 5.64015e-05 0.00112803 DU -0.00351851 7.90061 DUDX -212.854 442.773 13613.1 PRESSURE: 1701 -4473.69 -103.466 -96.9061 -103.466 -4424.67 10.3602 -96.9061 10.3602 -4130.78 GPRESSURE: 1701 -4450.92 -107.036 -97.2447 -99.389 -4408.01 1.02756 -101.123 12.8453 -4114.52 ENERGY: 1701 2557.3452 3604.8728 5590.4727 9.7158 -89972.5389 2121.4764 0.0000 0.0000 0.0000 -76088.6560 0.0000 -76088.6560 -76088.6560 0.0000 -4343.0468 -4324.4817 329585.6008 -4343.0468 -4324.4817 LINE MINIMIZER BRACKET: DX 3.16833e-05 2.47182e-05 DU -0.0104104 0.00689188 DUDX -212.854 155.387 442.773 PRESSURE: 1702 -4473.6 -103.418 -96.8673 -103.418 -4424.6 10.3701 -96.8673 10.3701 -4130.77 GPRESSURE: 1702 -4450.92 -107.021 -97.2195 -99.3715 -4408.04 1.03866 -101.086 12.8507 -4114.54 ENERGY: 1702 2557.3137 3604.8651 5590.4749 9.7158 -89972.4784 2121.4480 0.0000 0.0000 0.0000 -76088.6608 0.0000 -76088.6608 -76088.6608 0.0000 -4342.9909 -4324.4996 329585.6008 -4342.9909 -4324.4996 LINE MINIMIZER BRACKET: DX 2.6597e-05 5.08633e-06 DU -0.0152124 0.00480202 DUDX -212.854 96.2293 155.387 PRESSURE: 1703 -4473.56 -103.392 -96.8479 -103.392 -4424.56 10.3649 -96.8479 10.3649 -4130.76 GPRESSURE: 1703 -4450.93 -107.012 -97.2069 -99.3602 -4408.04 1.03387 -101.066 12.8434 -4114.55 ENERGY: 1703 2557.2973 3604.8612 5590.4761 9.7158 -89972.4479 2121.4332 0.0000 0.0000 0.0000 -76088.6644 0.0000 -76088.6644 -76088.6644 0.0000 -4342.9632 -4324.5104 329585.6008 -4342.9632 -4324.5104 LINE MINIMIZER BRACKET: DX 2.39373e-05 2.6597e-06 DU -0.0188316 0.00361915 DUDX -212.854 65.3885 96.2293 PRESSURE: 1704 -4473.51 -103.376 -96.8334 -103.376 -4424.53 10.3675 -96.8334 10.3675 -4130.75 GPRESSURE: 1704 -4450.93 -107.012 -97.1985 -99.3586 -4408.05 1.03677 -101.053 12.844 -4114.56 ENERGY: 1704 2557.2825 3604.8576 5590.4772 9.7158 -89972.4132 2121.4198 0.0000 0.0000 0.0000 -76088.6602 0.0000 -76088.6602 -76088.6602 0.0000 -4342.9297 -4324.5115 329585.6008 -4342.9297 -4324.5115 LINE MINIMIZER BRACKET: DX 2.39373e-06 2.6597e-06 DU -0.00421689 0.00361915 DUDX 37.5228 65.3885 96.2293 PRESSURE: 1705 -4473.56 -103.392 -96.8479 -103.392 -4424.56 10.3649 -96.8479 10.3649 -4130.76 GPRESSURE: 1705 -4450.93 -107.012 -97.2069 -99.3602 -4408.04 1.03387 -101.066 12.8434 -4114.55 ENERGY: 1705 2557.2973 3604.8612 5590.4761 9.7158 -89972.4479 2121.4332 0.0000 0.0000 0.0000 -76088.6644 0.0000 -76088.6644 -76088.6644 0.0000 -4342.9632 -4324.5104 329585.6008 -4342.9632 -4324.5104 LINE MINIMIZER REDUCING GRADIENT FROM 12086.3 TO 12.0863 PRESSURE: 1706 -4465.25 -105.635 -95.2976 -105.635 -4420.55 8.23387 -95.2976 8.23387 -4131.37 GPRESSURE: 1706 -4446.34 -106.969 -94.5618 -100.441 -4406.49 0.2156 -99.3465 11.0624 -4119.43 ENERGY: 1706 2554.3886 3604.2603 5590.3122 9.6986 -89976.2636 2123.6212 0.0000 0.0000 0.0000 -76093.9827 0.0000 -76093.9827 -76093.9827 0.0000 -4339.0551 -4324.0872 329585.6008 -4339.0551 -4324.0872 PRESSURE: 1707 -4459.54 -107.867 -93.636 -107.867 -4419.25 5.95533 -93.636 5.95533 -4134.55 GPRESSURE: 1707 -4441.7 -106.852 -91.8646 -101.459 -4404.9 -0.713802 -97.5591 9.1737 -4124.29 ENERGY: 1707 2553.8036 3604.3742 5590.1944 9.7119 -89979.9970 2126.1164 0.0000 0.0000 0.0000 -76095.7966 0.0000 -76095.7966 -76095.7966 0.0000 -4337.7808 -4323.6288 329585.6008 -4337.7808 -4323.6288 PRESSURE: 1708 -4456.75 -112.605 -89.8608 -112.605 -4425.57 0.900536 -89.8608 0.900536 -4149.1 GPRESSURE: 1708 -4433.01 -106.722 -86.1447 -103.623 -4402.31 -2.97142 -93.7212 4.99735 -4134.5 ENERGY: 1708 2559.5983 3606.7478 5590.0970 9.8294 -89987.8170 2132.0633 0.0000 0.0000 0.0000 -76089.4811 0.0000 -76089.4811 -76089.4811 0.0000 -4343.8052 -4323.2734 329585.6008 -4343.8052 -4323.2734 LINE MINIMIZER BRACKET: DX 0.000571437 0.00114287 DU -1.81389 6.31543 DUDX -6213.8 -334.938 11473.9 PRESSURE: 1709 -4458.72 -108.355 -93.2795 -108.355 -4419.36 5.46498 -93.2795 5.46498 -4135.54 GPRESSURE: 1709 -4440.76 -106.863 -91.3054 -101.698 -4404.62 -0.929444 -97.1844 8.76636 -4125.31 ENERGY: 1709 2553.9651 3604.4828 5590.1763 9.7182 -89980.7610 2126.6531 0.0000 0.0000 0.0000 -76095.7655 0.0000 -76095.7655 -76095.7655 0.0000 -4337.8730 -4323.5646 329585.6008 -4337.8730 -4323.5646 LINE MINIMIZER BRACKET: DX 0.000571437 0.000114287 DU -1.81389 0.0310234 DUDX -6213.8 -334.938 841.92 PRESSURE: 1710 -4459.29 -108.002 -93.5387 -108.002 -4419.27 5.81792 -93.5387 5.81792 -4134.78 GPRESSURE: 1710 -4441.42 -106.853 -91.7114 -101.526 -4404.82 -0.774813 -97.4553 9.05951 -4124.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 2553.8389 3604.4013 5590.1892 9.7135 -89980.1951 2126.2634 0.0000 0.0000 0.0000 -76095.7888 0.0000 -76095.7888 -76095.7888 0.0000 -4337.7802 -4323.5957 329585.6008 -4337.7802 -4323.5957 LINE MINIMIZER BRACKET: DX 0.000571437 3.15633e-05 DU -1.81389 0.00772091 DUDX -6213.8 -334.938 -10.0489 PRESSURE: 1711 -4459.54 -107.867 -93.636 -107.867 -4419.25 5.95533 -93.636 5.95533 -4134.55 GPRESSURE: 1711 -4441.7 -106.852 -91.8646 -101.459 -4404.9 -0.713802 -97.5591 9.1737 -4124.29 ENERGY: 1711 2553.8036 3604.3742 5590.1944 9.7119 -89979.9970 2126.1164 0.0000 0.0000 0.0000 -76095.7966 0.0000 -76095.7966 -76095.7966 0.0000 -4337.7808 -4323.6288 329585.6008 -4337.7808 -4323.6288 LINE MINIMIZER REDUCING GRADIENT FROM 13199.2 TO 13.1992 PRESSURE: 1712 -4453.52 -103.768 -90.6327 -103.768 -4414.75 3.57058 -90.6327 3.57058 -4126.63 GPRESSURE: 1712 -4441.73 -102.885 -87.2967 -99.155 -4402.12 -1.77511 -93.447 6.43365 -4119.48 ENERGY: 1712 2552.6521 3604.5213 5589.9708 9.6952 -89985.8227 2127.9061 0.0000 0.0000 0.0000 -76101.0770 0.0000 -76101.0770 -76101.0770 0.0000 -4331.6337 -4321.1071 329585.6008 -4331.6337 -4321.1071 PRESSURE: 1713 -4450.64 -99.7549 -87.5819 -99.7549 -4413.23 1.12222 -87.5819 1.12222 -4121.72 GPRESSURE: 1713 -4442.06 -98.9454 -82.7509 -96.8836 -4399.44 -2.89462 -89.3781 3.62934 -4114.95 ENERGY: 1713 2554.3385 3605.4436 5589.7855 9.7001 -89991.7558 2130.0391 0.0000 0.0000 0.0000 -76102.4490 0.0000 -76102.4490 -76102.4490 0.0000 -4328.5312 -4318.8189 329585.6008 -4328.5312 -4318.8189 PRESSURE: 1714 -4453.75 -91.739 -81.3262 -91.739 -4419.63 -3.68685 -81.3262 -3.68685 -4120.49 GPRESSURE: 1714 -4443.08 -90.9099 -73.7367 -92.1866 -4394.82 -5.03715 -81.3382 -1.866 -4106.37 ENERGY: 1714 2566.2650 3609.6108 5589.5292 9.7735 -90003.8367 2135.3778 0.0000 0.0000 0.0000 -76093.2804 0.0000 -76093.2804 -76093.2804 0.0000 -4331.2913 -4314.7581 329585.6008 -4331.2913 -4314.7581 LINE MINIMIZER BRACKET: DX 0.000549905 0.00109981 DU -1.37198 9.16866 DUDX -6038.99 1149.47 15647.1 PRESSURE: 1715 -4450.91 -100.387 -88.0875 -100.387 -4413.27 1.51133 -88.0875 1.51133 -4122.32 GPRESSURE: 1715 -4442.02 -99.5711 -83.4872 -97.245 -4399.85 -2.7147 -90.0397 4.07408 -4115.67 ENERGY: 1715 2553.8838 3605.2467 5589.8122 9.6979 -89990.8268 2129.6795 0.0000 0.0000 0.0000 -76102.5067 0.0000 -76102.5067 -76102.5067 0.0000 -4328.8350 -4319.1817 329585.6008 -4328.8350 -4319.1817 LINE MINIMIZER BRACKET: DX 0.000463183 8.67217e-05 DU -1.4297 0.057713 DUDX -6038.99 13.6452 1149.47 PRESSURE: 1716 -4451.07 -100.724 -88.3348 -100.724 -4413.32 1.74344 -88.3348 1.74344 -4122.68 GPRESSURE: 1716 -4441.97 -99.9045 -83.859 -97.4372 -4400.07 -2.5955 -90.3706 4.33675 -4116.07 ENERGY: 1716 2553.6699 3605.1494 5589.8268 9.6969 -89990.3267 2129.4910 0.0000 0.0000 0.0000 -76102.4926 0.0000 -76102.4926 -76102.4926 0.0000 -4329.0223 -4319.3721 329585.6008 -4329.0223 -4319.3721 LINE MINIMIZER BRACKET: DX 4.63183e-05 8.67217e-05 DU -0.014165 0.057713 DUDX -592.551 13.6452 1149.47 PRESSURE: 1717 -4450.92 -100.424 -88.1128 -100.424 -4413.28 1.53134 -88.1128 1.53134 -4122.36 GPRESSURE: 1717 -4442.01 -99.6081 -83.5242 -97.2678 -4399.88 -2.706 -90.0736 4.09699 -4115.71 ENERGY: 1717 2553.8615 3605.2367 5589.8136 9.6978 -89990.7771 2129.6605 0.0000 0.0000 0.0000 -76102.5069 0.0000 -76102.5069 -76102.5069 0.0000 -4328.8530 -4319.2010 329585.6008 -4328.8530 -4319.2010 LINE MINIMIZER BRACKET: DX 4.16865e-05 4.63183e-06 DU -0.0142909 0.000125959 DUDX -592.551 -46.9683 13.6452 PRESSURE: 1718 -4450.92 -100.412 -88.1065 -100.412 -4413.27 1.5253 -88.1065 1.5253 -4122.35 GPRESSURE: 1718 -4442.01 -99.5957 -83.5141 -97.2599 -4399.87 -2.7084 -90.0648 4.08997 -4115.7 ENERGY: 1718 2553.8685 3605.2399 5589.8132 9.6978 -89990.7914 2129.6665 0.0000 0.0000 0.0000 -76102.5055 0.0000 -76102.5055 -76102.5055 0.0000 -4328.8457 -4319.1933 329585.6008 -4328.8457 -4319.1933 LINE MINIMIZER BRACKET: DX 4.16865e-05 1.46671e-06 DU -0.0142909 0.00137367 DUDX -592.551 -46.9683 -27.77 PRESSURE: 1719 -4450.92 -100.424 -88.1128 -100.424 -4413.28 1.53134 -88.1128 1.53134 -4122.36 GPRESSURE: 1719 -4442.01 -99.6081 -83.5242 -97.2678 -4399.88 -2.706 -90.0736 4.09699 -4115.71 ENERGY: 1719 2553.8615 3605.2367 5589.8136 9.6978 -89990.7771 2129.6605 0.0000 0.0000 0.0000 -76102.5069 0.0000 -76102.5069 -76102.5069 0.0000 -4328.8530 -4319.2010 329585.6008 -4328.8530 -4319.2010 LINE MINIMIZER REDUCING GRADIENT FROM 13586.7 TO 13.5867 PRESSURE: 1720 -4450.69 -103.145 -90.0308 -103.145 -4415.35 2.83588 -90.0308 2.83588 -4123.86 GPRESSURE: 1720 -4440.1 -102.494 -84.3916 -100.942 -4399.45 -0.877178 -91.2386 4.61364 -4115.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 2554.5210 3605.5230 5589.5085 9.6777 -89998.6117 2131.4189 0.0000 0.0000 0.0000 -76107.9627 0.0000 -76107.9627 -76107.9627 0.0000 -4329.9645 -4318.2497 329585.6008 -4329.9645 -4318.2497 PRESSURE: 1721 -4453.61 -105.948 -91.894 -105.948 -4420.97 4.03159 -91.894 4.03159 -4128.38 GPRESSURE: 1721 -4438.38 -105.418 -85.2651 -104.658 -4399.54 0.866665 -92.4166 5.04461 -4114.81 ENERGY: 1721 2557.5577 3606.5161 5589.2602 9.7098 -90006.6680 2133.5444 0.0000 0.0000 0.0000 -76110.0798 0.0000 -76110.0798 -76110.0798 0.0000 -4334.3202 -4317.5756 329585.6008 -4334.3202 -4317.5756 PRESSURE: 1722 -4468.24 -111.457 -95.461 -111.457 -4441.19 6.48724 -95.461 6.48724 -4146.3 GPRESSURE: 1722 -4434.72 -111.07 -87.0728 -111.867 -4399.58 4.47754 -94.8097 6.00631 -4114.22 ENERGY: 1722 2570.8050 3610.6251 5588.9345 9.9309 -90022.7522 2138.9441 0.0000 0.0000 0.0000 -76103.5126 0.0000 -76103.5126 -76103.5126 0.0000 -4351.9091 -4316.1710 329585.6008 -4351.9091 -4316.1710 LINE MINIMIZER BRACKET: DX 0.000531661 0.00106332 DU -2.11708 6.56717 DUDX -7060.39 -501.691 12762.1 PRESSURE: 1723 -4454.51 -106.491 -92.2352 -106.491 -4422.45 4.26799 -92.2352 4.26799 -4129.72 GPRESSURE: 1723 -4437.98 -105.98 -85.4178 -105.377 -4399.55 1.21551 -92.6289 5.1286 -4114.82 ENERGY: 1723 2558.4510 3606.7996 5589.2174 9.7225 -90008.2868 2134.0145 0.0000 0.0000 0.0000 -76110.0817 0.0000 -76110.0817 -76110.0817 0.0000 -4335.5575 -4317.4492 329585.6008 -4335.5575 -4317.4492 LINE MINIMIZER BRACKET: DX 0.000106332 0.00095699 DU -0.00193932 6.56911 DUDX -501.691 815.058 12762.1 PRESSURE: 1724 -4454.02 -106.217 -92.0705 -106.217 -4421.7 4.15604 -92.0705 4.15604 -4129.06 GPRESSURE: 1724 -4438.14 -105.698 -85.3448 -105.017 -4399.53 1.04908 -92.5275 5.09205 -4114.83 ENERGY: 1724 2558.0022 3606.6574 5589.2381 9.7160 -90007.4864 2133.7827 0.0000 0.0000 0.0000 -76110.0900 0.0000 -76110.0900 -76110.0900 0.0000 -4334.9274 -4317.5010 329585.6008 -4334.9274 -4317.5010 LINE MINIMIZER BRACKET: DX 5.43297e-05 5.20024e-05 DU -0.0102348 0.00829553 DUDX -501.691 170.779 815.058 PRESSURE: 1725 -4453.91 -106.164 -92.025 -106.164 -4421.5 4.12886 -92.025 4.12886 -4128.9 GPRESSURE: 1725 -4438.19 -105.642 -85.322 -104.942 -4399.52 1.00773 -92.4969 5.08376 -4114.83 ENERGY: 1725 2557.8943 3606.6232 5589.2433 9.7145 -90007.2853 2133.7256 0.0000 0.0000 0.0000 -76110.0845 0.0000 -76110.0845 -76110.0845 0.0000 -4334.7726 -4317.5114 329585.6008 -4334.7726 -4317.5114 LINE MINIMIZER BRACKET: DX 1.29167e-05 5.20024e-05 DU -0.00551113 0.00829553 DUDX 10.8522 170.779 815.058 PRESSURE: 1726 -4454.02 -106.217 -92.0705 -106.217 -4421.7 4.15604 -92.0705 4.15604 -4129.06 GPRESSURE: 1726 -4438.14 -105.698 -85.3448 -105.017 -4399.53 1.04908 -92.5275 5.09205 -4114.83 ENERGY: 1726 2558.0022 3606.6574 5589.2381 9.7160 -90007.4864 2133.7827 0.0000 0.0000 0.0000 -76110.0900 0.0000 -76110.0900 -76110.0900 0.0000 -4334.9274 -4317.5010 329585.6008 -4334.9274 -4317.5010 LINE MINIMIZER REDUCING GRADIENT FROM 12368.7 TO 12.3687 PRESSURE: 1727 -4452.18 -104.328 -91.3218 -104.328 -4415.45 -0.111255 -91.3218 -0.111255 -4125.12 GPRESSURE: 1727 -4435.95 -104.045 -84.3113 -104.102 -4395.46 -2.3649 -91.5522 0.52586 -4112.61 ENERGY: 1727 2556.8073 3606.7744 5588.8866 9.6767 -90013.0923 2135.6007 0.0000 0.0000 0.0000 -76115.3466 0.0000 -76115.3466 -76115.3466 0.0000 -4330.9196 -4314.6758 329585.6008 -4330.9196 -4314.6758 PRESSURE: 1728 -4453.1 -102.496 -90.5996 -102.496 -4412.02 -4.45311 -90.5996 -4.45311 -4123.82 GPRESSURE: 1728 -4433.73 -102.404 -83.3879 -103.21 -4391.36 -5.80817 -90.6845 -4.07921 -4110.38 ENERGY: 1728 2557.7192 3607.5444 5588.5790 9.6729 -90018.7081 2137.7677 0.0000 0.0000 0.0000 -76117.4250 0.0000 -76117.4250 -76117.4250 0.0000 -4329.6479 -4311.8225 329585.6008 -4329.6479 -4311.8225 PRESSURE: 1729 -4463.47 -98.8882 -88.6807 -98.8882 -4413.63 -13.4348 -88.6807 -13.4348 -4129.42 GPRESSURE: 1729 -4429.46 -99.0516 -81.2763 -101.376 -4383.13 -12.9085 -88.7352 -13.4675 -4106.18 ENERGY: 1729 2565.8678 3611.0452 5588.0953 9.7704 -90030.1706 2143.1956 0.0000 0.0000 0.0000 -76112.1964 0.0000 -76112.1964 -76112.1964 0.0000 -4335.5037 -4306.2579 329585.6008 -4335.5037 -4306.2579 LINE MINIMIZER BRACKET: DX 0.00054833 0.00109666 DU -2.07843 5.22863 DUDX -6711.08 -1036.71 10395.8 PRESSURE: 1730 -4453.56 -102.123 -90.4075 -102.123 -4411.6 -5.33479 -90.4075 -5.33479 -4123.84 GPRESSURE: 1730 -4433.23 -102.062 -83.1606 -103.019 -4390.47 -6.50595 -90.4765 -5.00505 -4109.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 2558.1543 3607.7768 5588.5227 9.6763 -90019.7873 2138.2439 0.0000 0.0000 0.0000 -76117.4132 0.0000 -76117.4132 -76117.4132 0.0000 -4329.6678 -4311.1953 329585.6008 -4329.6678 -4311.1953 LINE MINIMIZER BRACKET: DX 0.00054833 0.000109666 DU -2.07843 0.0118084 DUDX -6711.08 -1036.71 101.245 PRESSURE: 1731 -4453.28 -102.336 -90.512 -102.336 -4411.8 -4.86939 -90.512 -4.86939 -4123.8 GPRESSURE: 1731 -4433.48 -102.259 -83.2819 -103.134 -4390.94 -6.14117 -90.5886 -4.51491 -4110.14 ENERGY: 1731 2557.9058 3607.6464 5588.5533 9.6743 -90019.1813 2137.9816 0.0000 0.0000 0.0000 -76117.4199 0.0000 -76117.4199 -76117.4199 0.0000 -4329.6250 -4311.5205 329585.6008 -4329.6250 -4311.5205 LINE MINIMIZER BRACKET: DX 0.00054833 4.96737e-05 DU -2.07843 0.00512883 DUDX -6711.08 -1036.71 -521.314 PRESSURE: 1732 -4453.1 -102.496 -90.5996 -102.496 -4412.02 -4.45311 -90.5996 -4.45311 -4123.82 GPRESSURE: 1732 -4433.73 -102.404 -83.3879 -103.21 -4391.36 -5.80817 -90.6845 -4.07921 -4110.38 ENERGY: 1732 2557.7192 3607.5444 5588.5790 9.6729 -90018.7081 2137.7677 0.0000 0.0000 0.0000 -76117.4250 0.0000 -76117.4250 -76117.4250 0.0000 -4329.6479 -4311.8225 329585.6008 -4329.6479 -4311.8225 LINE MINIMIZER REDUCING GRADIENT FROM 11049.1 TO 11.0491 PRESSURE: 1733 -4434.07 -99.3755 -93.6899 -99.3755 -4398.42 -4.00686 -93.6899 -4.00686 -4106.32 GPRESSURE: 1733 -4428.04 -100.045 -86.3346 -102.579 -4389.36 -4.57189 -93.4487 -2.92074 -4102.95 ENERGY: 1733 2554.5168 3606.8946 5588.2355 9.6483 -90020.4715 2138.9139 0.0000 0.0000 0.0000 -76122.2624 0.0000 -76122.2624 -76122.2624 0.0000 -4312.9379 -4306.7818 329585.6008 -4312.9379 -4306.7818 PRESSURE: 1734 -4417.59 -96.3582 -96.6523 -96.3582 -4387.39 -3.60257 -96.6523 -3.60257 -4091.22 GPRESSURE: 1734 -4422.59 -97.7812 -89.2004 -102.031 -4387.62 -3.35213 -96.1255 -1.78749 -4095.77 ENERGY: 1734 2553.6248 3606.9331 5587.9342 9.6629 -90022.3996 2140.3510 0.0000 0.0000 0.0000 -76123.8938 0.0000 -76123.8938 -76123.8938 0.0000 -4298.7326 -4301.9930 329585.6008 -4298.7326 -4301.9930 PRESSURE: 1735 -4391.75 -90.4198 -102.424 -90.4198 -4372.54 -3.00577 -102.424 -3.00577 -4068.24 GPRESSURE: 1735 -4411.89 -93.2903 -94.9394 -101.003 -4384.43 -1.05361 -101.512 0.340302 -4082.16 ENERGY: 1735 2558.7632 3609.0686 5587.4579 9.8071 -90026.5037 2144.1322 0.0000 0.0000 0.0000 -76117.2747 0.0000 -76117.2747 -76117.2747 0.0000 -4277.5106 -4292.8255 329585.6008 -4277.5106 -4292.8255 LINE MINIMIZER BRACKET: DX 0.000599306 0.00119861 DU -1.63137 6.61912 DUDX -5540.78 -31.1793 11014.5 PRESSURE: 1736 -4414.64 -95.7417 -97.2174 -95.7417 -4385.5 -3.53529 -97.2174 -3.53529 -4088.54 GPRESSURE: 1736 -4421.57 -97.3114 -89.7517 -101.909 -4387.31 -3.12054 -96.6426 -1.57003 -4094.41 ENERGY: 1736 2553.7233 3607.0232 5587.8790 9.6705 -90022.8365 2140.6740 0.0000 0.0000 0.0000 -76123.8665 0.0000 -76123.8665 -76123.8665 0.0000 -4296.2282 -4301.1007 329585.6008 -4296.2282 -4301.1007 LINE MINIMIZER BRACKET: DX 0.000599306 0.000119861 DU -1.63137 0.0272922 DUDX -5540.78 -31.1793 1071.65 PRESSURE: 1737 -4417.27 -96.3002 -96.7063 -96.3002 -4387.18 -3.59632 -96.7063 -3.59632 -4090.93 GPRESSURE: 1737 -4422.47 -97.7382 -89.2535 -102.022 -4387.57 -3.32904 -96.1743 -1.76655 -4095.61 ENERGY: 1737 2553.6305 3606.9409 5587.9286 9.6636 -90022.4257 2140.3827 0.0000 0.0000 0.0000 -76123.8795 0.0000 -76123.8795 -76123.8795 0.0000 -4298.4573 -4301.8828 329585.6008 -4298.4573 -4301.8828 LINE MINIMIZER BRACKET: DX 0.000599306 1.19861e-05 DU -1.63137 0.0143045 DUDX -5540.78 -31.1793 79.0854 PRESSURE: 1738 -4417.55 -96.3531 -96.6588 -96.3531 -4387.37 -3.60393 -96.6588 -3.60393 -4091.19 GPRESSURE: 1738 -4422.57 -97.7778 -89.207 -102.031 -4387.61 -3.35182 -96.1312 -1.78728 -4095.75 ENERGY: 1738 2553.6253 3606.9339 5587.9336 9.6630 -90022.4012 2140.3541 0.0000 0.0000 0.0000 -76123.8914 0.0000 -76123.8914 -76123.8914 0.0000 -4298.7038 -4301.9807 329585.6008 -4298.7038 -4301.9807 LINE MINIMIZER BRACKET: DX 0.000599306 1.19861e-06 DU -1.63137 0.00239765 DUDX -5540.78 -31.1793 -20.1585 PRESSURE: 1739 -4417.59 -96.3582 -96.6523 -96.3582 -4387.39 -3.60257 -96.6523 -3.60257 -4091.22 GPRESSURE: 1739 -4422.59 -97.7812 -89.2004 -102.031 -4387.62 -3.35213 -96.1255 -1.78749 -4095.77 ENERGY: 1739 2553.6248 3606.9331 5587.9342 9.6629 -90022.3996 2140.3510 0.0000 0.0000 0.0000 -76123.8938 0.0000 -76123.8938 -76123.8938 0.0000 -4298.7326 -4301.9930 329585.6008 -4298.7326 -4301.9930 LINE MINIMIZER REDUCING GRADIENT FROM 13611.4 TO 13.6114 PRESSURE: 1740 -4414.23 -96.8986 -94.196 -96.8986 -4383.22 -1.79709 -94.196 -1.79709 -4094.99 GPRESSURE: 1740 -4426.56 -98.7907 -88.2971 -104.486 -4388.76 -1.67729 -95.0507 -0.303562 -4103.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 2552.1245 3606.8017 5587.6617 9.6856 -90027.0849 2141.8026 0.0000 0.0000 0.0000 -76129.0088 0.0000 -76129.0088 -76129.0088 0.0000 -4297.4810 -4306.1872 329585.6008 -4297.4810 -4306.1872 PRESSURE: 1741 -4413.98 -97.6597 -91.7737 -97.6597 -4382.26 -0.0423974 -91.7737 -0.0423974 -4101.62 GPRESSURE: 1741 -4430.66 -100.011 -87.4637 -107.165 -4390.11 -0.0298195 -94.0541 1.15561 -4110.79 ENERGY: 1741 2553.1837 3607.4448 5587.4388 9.7439 -90031.8741 2143.6471 0.0000 0.0000 0.0000 -76130.4159 0.0000 -76130.4159 -76130.4159 0.0000 -4299.2877 -4310.5211 329585.6008 -4299.2877 -4310.5211 PRESSURE: 1742 -4422.81 -99.2659 -86.7465 -99.2659 -4389.25 3.17355 -86.7465 3.17355 -4123.6 GPRESSURE: 1742 -4439.28 -102.506 -85.74 -112.557 -4392.78 3.03257 -92.0732 3.86136 -4126.25 ENERGY: 1742 2563.0199 3611.0543 5587.1405 9.9674 -90041.6531 2148.5744 0.0000 0.0000 0.0000 -76121.8967 0.0000 -76121.8967 -76121.8967 0.0000 -4311.8899 -4319.4350 329585.6008 -4311.8899 -4319.4350 LINE MINIMIZER BRACKET: DX 0.000513374 0.00102675 DU -1.40706 8.51923 DUDX -6396.72 854.891 15512 PRESSURE: 1743 -4413.83 -97.5838 -92.0326 -97.5838 -4382.23 -0.221322 -92.0326 -0.221322 -4100.65 GPRESSURE: 1743 -4430.14 -99.8801 -87.5307 -106.86 -4389.97 -0.197227 -94.1414 1.01398 -4109.86 ENERGY: 1743 2552.9235 3607.3278 5587.4627 9.7351 -90031.2908 2143.4068 0.0000 0.0000 0.0000 -76130.4350 0.0000 -76130.4350 -76130.4350 0.0000 -4298.9032 -4309.9902 329585.6008 -4298.9032 -4309.9902 LINE MINIMIZER BRACKET: DX 0.000452345 6.10283e-05 DU -1.42618 0.0191174 DUDX -6396.72 -9.22792 854.891 LINE MINIMIZER REDUCING GRADIENT FROM 12769 TO 12.769 PRESSURE: 1744 -4422.05 -97.7869 -90.9404 -97.7869 -4388.58 -1.8514 -90.9404 -1.8514 -4107.6 GPRESSURE: 1744 -4428.18 -99.578 -87.513 -107.253 -4388.07 -2.04694 -93.7263 -1.72017 -4109.54 ENERGY: 1744 2554.8538 3607.7188 5587.2370 9.6729 -90040.0176 2144.9534 0.0000 0.0000 0.0000 -76135.5817 0.0000 -76135.5817 -76135.5817 0.0000 -4306.0775 -4308.5969 329585.6008 -4306.0775 -4308.5969 PRESSURE: 1745 -4433.04 -97.9954 -89.6508 -97.9954 -4397.78 -3.61004 -89.6508 -3.61004 -4117.09 GPRESSURE: 1745 -4426.09 -99.2844 -87.3346 -107.646 -4386.17 -3.95834 -93.1697 -4.50238 -4109.1 ENERGY: 1745 2558.9703 3608.7773 5587.0478 9.6300 -90048.7310 2146.8754 0.0000 0.0000 0.0000 -76137.4301 0.0000 -76137.4301 -76137.4301 0.0000 -4315.9721 -4307.1217 329585.6008 -4315.9721 -4307.1217 PRESSURE: 1746 -4463.97 -98.5569 -86.8674 -98.5569 -4425.35 -7.319 -86.8674 -7.319 -4144.59 GPRESSURE: 1746 -4422.12 -98.8196 -86.8944 -108.57 -4382.97 -7.79631 -92.0458 -10.0411 -4108.77 ENERGY: 1746 2573.8059 3612.8980 5586.7782 9.6029 -90066.7781 2151.9059 0.0000 0.0000 0.0000 -76131.7872 0.0000 -76131.7872 -76131.7872 0.0000 -4344.6381 -4304.6217 329585.6008 -4344.6381 -4304.6217 LINE MINIMIZER BRACKET: DX 0.00052774 0.00105548 DU -1.84838 5.64291 DUDX -6740.48 -672.726 11623.7 PRESSURE: 1747 -4435.64 -98.0468 -89.3874 -98.0468 -4400.02 -3.94527 -89.3874 -3.94527 -4119.36 GPRESSURE: 1747 -4425.72 -99.2336 -87.2935 -107.736 -4385.86 -4.31465 -93.0573 -5.03442 -4109.07 ENERGY: 1747 2560.0568 3609.0692 5587.0143 9.6238 -90050.5284 2147.3061 0.0000 0.0000 0.0000 -76137.4582 0.0000 -76137.4582 -76137.4582 0.0000 -4318.3423 -4306.8811 329585.6008 -4318.3423 -4306.8811 LINE MINIMIZER BRACKET: DX 0.000105548 0.000949932 DU -0.0281108 5.67102 DUDX -672.726 546.172 11623.7 PRESSURE: 1748 -4434.75 -98.0368 -89.4693 -98.0368 -4399.24 -3.82457 -89.4693 -3.82457 -4118.59 GPRESSURE: 1748 -4425.84 -99.2594 -87.3006 -107.713 -4385.94 -4.18782 -93.0875 -4.84908 -4109.08 ENERGY: 1748 2559.6818 3608.9681 5587.0254 9.6258 -90049.9174 2147.1596 0.0000 0.0000 0.0000 -76137.4567 0.0000 -76137.4567 -76137.4567 0.0000 -4317.5255 -4306.9540 329585.6008 -4317.5255 -4306.9540 LINE MINIMIZER BRACKET: DX 3.54751e-05 0.000949932 DU -0.00149761 5.67102 DUDX 136.349 546.172 11623.7 PRESSURE: 1749 -4435.64 -98.0468 -89.3874 -98.0468 -4400.02 -3.94527 -89.3874 -3.94527 -4119.36 GPRESSURE: 1749 -4425.72 -99.2336 -87.2935 -107.736 -4385.86 -4.31465 -93.0573 -5.03442 -4109.07 ENERGY: 1749 2560.0568 3609.0692 5587.0143 9.6238 -90050.5284 2147.3061 0.0000 0.0000 0.0000 -76137.4582 0.0000 -76137.4582 -76137.4582 0.0000 -4318.3423 -4306.8811 329585.6008 -4318.3423 -4306.8811 LINE MINIMIZER REDUCING GRADIENT FROM 11823.5 TO 11.8235 PRESSURE: 1750 -4436.15 -98.4094 -92.0346 -98.4094 -4405.87 -0.175612 -92.0346 -0.175612 -4115.29 GPRESSURE: 1750 -4420.61 -99.4891 -89.0228 -108.356 -4389.66 -0.170941 -95.3418 -1.54982 -4101.37 TIMING: 1750 CPU: 708.249, 0.382487/step Wall: 708.249, 0.382487/step, 0.239054 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750 2559.5395 3608.9984 5586.7542 9.4734 -90055.8340 2148.9711 0.0000 0.0000 0.0000 -76142.0974 0.0000 -76142.0974 -76142.0974 0.0000 -4319.1065 -4303.8772 329585.6008 -4319.1065 -4303.8772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 WRITING COORDINATES TO DCD FILE AT STEP 1750 WRITING COORDINATES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART COORDINATES The last position output (seq=1750) takes 0.004 seconds, 2570.734 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -4439.33 -98.7202 -94.6979 -98.7202 -4414.61 3.43473 -94.6979 3.43473 -4113.79 GPRESSURE: 1751 -4415.47 -99.6981 -90.7715 -108.929 -4393.61 3.89417 -97.6743 1.87608 -4093.67 ENERGY: 1751 2561.4208 3609.5976 5586.5362 9.3649 -90061.1695 2151.0013 0.0000 0.0000 0.0000 -76143.2487 0.0000 -76143.2487 -76143.2487 0.0000 -4322.5782 -4300.9191 329585.6008 -4322.5782 -4300.9191 PRESSURE: 1752 -4454.17 -99.354 -100.126 -99.354 -4440.3 9.97945 -100.126 9.97945 -4119.04 GPRESSURE: 1752 -4405.59 -100.129 -94.4102 -110.05 -4401.51 11.5751 -102.52 8.30803 -4078.89 ENERGY: 1752 2572.3758 3612.8046 5586.2267 9.2735 -90072.1433 2156.2196 0.0000 0.0000 0.0000 -76135.2432 0.0000 -76135.2432 -76135.2432 0.0000 -4337.8343 -4295.3280 329585.6008 -4337.8343 -4295.3280 LINE MINIMIZER BRACKET: DX 0.000531699 0.0010634 DU -1.15131 8.00547 DUDX -5373.22 1094.05 14119.2 PRESSURE: 1753 -4438.56 -98.6687 -94.2699 -98.6687 -4412.95 2.87032 -94.2699 2.87032 -4113.86 GPRESSURE: 1753 -4416.28 -99.6651 -90.4959 -108.835 -4392.94 3.24796 -97.298 1.33815 -4094.97 ENERGY: 1753 2560.9377 3609.4503 5586.5699 9.3802 -90060.2563 2150.6344 0.0000 0.0000 0.0000 -76143.2838 0.0000 -76143.2838 -76143.2838 0.0000 -4321.7887 -4301.3953 329585.6008 -4321.7887 -4301.3953 LINE MINIMIZER BRACKET: DX 0.000442464 8.92353e-05 DU -1.18645 0.0351399 DUDX -5373.22 7.1907 1094.05 LINE MINIMIZER REDUCING GRADIENT FROM 11722.5 TO 11.7225 PRESSURE: 1754 -4432.05 -98.2124 -94.0477 -98.2124 -4406.2 3.27285 -94.0477 3.27285 -4112.64 GPRESSURE: 1754 -4418.73 -99.1285 -89.2639 -108.097 -4395.34 3.44645 -97.6654 1.86695 -4101.63 ENERGY: 1754 2556.9512 3608.6182 5586.3141 9.3307 -90061.4105 2152.1334 0.0000 0.0000 0.0000 -76148.0630 0.0000 -76148.0630 -76148.0630 0.0000 -4316.9618 -4305.2331 329585.6008 -4316.9618 -4305.2331 PRESSURE: 1755 -4428.23 -97.7802 -93.7244 -97.7802 -4402.2 3.75554 -93.7244 3.75554 -4113.92 GPRESSURE: 1755 -4421.3 -98.6242 -87.9531 -107.383 -4397.88 3.80249 -97.9617 2.56175 -4108.37 ENERGY: 1755 2555.0660 3608.4147 5586.0987 9.3195 -90062.6842 2153.9889 0.0000 0.0000 0.0000 -76149.7963 0.0000 -76149.7963 -76149.7963 0.0000 -4314.7812 -4309.1821 329585.6008 -4314.7812 -4309.1821 PRESSURE: 1756 -4428.11 -96.9585 -93.2796 -96.9585 -4402.12 4.36775 -93.2796 4.36775 -4123.85 GPRESSURE: 1756 -4426.31 -97.6497 -85.5969 -105.98 -4403.07 4.37915 -98.8562 3.84603 -4121.91 ENERGY: 1756 2557.5825 3609.8985 5585.7893 9.4141 -90065.3555 2158.8246 0.0000 0.0000 0.0000 -76143.8465 0.0000 -76143.8465 -76143.8465 0.0000 -4318.0269 -4317.0965 329585.6008 -4318.0269 -4317.0965 LINE MINIMIZER BRACKET: DX 0.000540588 0.00108118 DU -1.73336 5.9498 DUDX -6013.25 -290.428 11221.6 PRESSURE: 1757 -4427.81 -97.6843 -93.6861 -97.6843 -4401.76 3.81923 -93.6861 3.81923 -4114.53 GPRESSURE: 1757 -4421.86 -98.5154 -87.7181 -107.231 -4398.43 3.84747 -98.0526 2.67859 -4109.77 ENERGY: 1757 2554.9406 3608.4496 5586.0605 9.3220 -90062.9832 2154.4039 0.0000 0.0000 0.0000 -76149.8066 0.0000 -76149.8066 -76149.8066 0.0000 -4314.6965 -4310.0204 329585.6008 -4314.6965 -4310.0204 LINE MINIMIZER BRACKET: DX 0.000108118 0.000973059 DU -0.0102841 5.96008 DUDX -290.428 856.416 11221.6 PRESSURE: 1758 -4427.99 -97.7253 -93.7083 -97.7253 -4401.95 3.80086 -93.7083 3.80086 -4114.23 GPRESSURE: 1758 -4421.61 -98.5609 -87.8281 -107.296 -4398.19 3.83874 -98.0176 2.63627 -4109.13 ENERGY: 1758 2554.9867 3608.4308 5586.0775 9.3207 -90062.8478 2154.2153 0.0000 0.0000 0.0000 -76149.8169 0.0000 -76149.8169 -76149.8169 0.0000 -4314.7213 -4309.6419 329585.6008 -4314.7213 -4309.6419 LINE MINIMIZER BRACKET: DX 5.94628e-05 4.86549e-05 DU -0.0205827 0.0102986 DUDX -290.428 340.057 856.416 PRESSURE: 1759 -4428.04 -97.7416 -93.7199 -97.7416 -4402 3.79286 -93.7199 3.79286 -4114.14 GPRESSURE: 1759 -4421.53 -98.5796 -87.866 -107.32 -4398.1 3.83369 -98.012 2.62036 -4108.93 ENERGY: 1759 2555.0039 3608.4261 5586.0827 9.3204 -90062.8026 2154.1588 0.0000 0.0000 0.0000 -76149.8107 0.0000 -76149.8107 -76149.8107 0.0000 -4314.7279 -4309.5223 329585.6008 -4314.7279 -4309.5223 LINE MINIMIZER BRACKET: DX 1.47338e-05 4.86549e-05 DU -0.00616765 0.0102986 DUDX 183.769 340.057 856.416 PRESSURE: 1760 -4427.99 -97.7253 -93.7083 -97.7253 -4401.95 3.80086 -93.7083 3.80086 -4114.23 GPRESSURE: 1760 -4421.61 -98.5609 -87.8281 -107.296 -4398.19 3.83874 -98.0176 2.63627 -4109.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 2554.9867 3608.4308 5586.0775 9.3207 -90062.8478 2154.2153 0.0000 0.0000 0.0000 -76149.8169 0.0000 -76149.8169 -76149.8169 0.0000 -4314.7213 -4309.6419 329585.6008 -4314.7213 -4309.6419 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 12736.5 TO 12.7365 PRESSURE: 1761 -4426.83 -113.507 -107.496 -113.507 -4411.28 -14.4888 -107.496 -14.4888 -4058.64 GPRESSURE: 1761 -4408.57 -102.169 -107.439 -105.172 -4375.48 -11.8729 -114.65 -16.5026 -4068.89 ENERGY: 1761 2677.0464 3628.8395 5586.3068 10.2707 -90086.9155 2147.8155 0.0000 0.0000 0.0000 -76036.6367 0.0000 -76036.6367 -76036.6367 0.0000 -4298.9154 -4284.3165 329585.6008 -4298.9154 -4284.3165 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 113.18 DUDX -12736.5 -12736.5 67929.4 PRESSURE: 1762 -4425.1 -100.316 -96.2682 -100.316 -4400.74 1.13478 -96.2682 1.13478 -4100.93 GPRESSURE: 1762 -4417.96 -99.2556 -91.2654 -107.106 -4392.98 1.43367 -101.009 -0.309806 -4099.86 ENERGY: 1762 2556.6593 3607.8677 5585.9673 9.3344 -90066.6728 2152.9060 0.0000 0.0000 0.0000 -76153.9381 0.0000 -76153.9381 -76153.9381 0.0000 -4308.9241 -4303.6008 329585.6008 -4308.9241 -4303.6008 LINE MINIMIZER BRACKET: DX 0.000646158 0.00344984 DU -4.12121 117.301 DUDX -12736.5 14.4969 67929.4 PRESSURE: 1763 -4425.34 -100.061 -96.0219 -100.061 -4400.82 1.39979 -96.0219 1.39979 -4102.18 GPRESSURE: 1763 -4418.29 -99.1896 -90.931 -107.129 -4393.48 1.67126 -100.72 -0.0193004 -4100.74 ENERGY: 1763 2556.1955 3607.8600 5585.9758 9.3307 -90066.2883 2153.0318 0.0000 0.0000 0.0000 -76153.8945 0.0000 -76153.8945 -76153.8945 0.0000 -4309.4452 -4304.1676 329585.6008 -4309.4452 -4304.1676 LINE MINIMIZER BRACKET: DX 6.46158e-05 0.00344984 DU -0.0436577 117.301 DUDX -1260.34 14.4969 67929.4 PRESSURE: 1764 -4425.13 -100.294 -96.2451 -100.294 -4400.75 1.16311 -96.2451 1.16311 -4101.05 GPRESSURE: 1764 -4417.99 -99.2516 -91.2335 -107.111 -4393.04 1.45932 -100.982 -0.279101 -4099.95 ENERGY: 1764 2556.6099 3607.8663 5585.9681 9.3340 -90066.6350 2152.9185 0.0000 0.0000 0.0000 -76153.9382 0.0000 -76153.9382 -76153.9382 0.0000 -4308.9764 -4303.6581 329585.6008 -4308.9764 -4303.6581 LINE MINIMIZER BRACKET: DX 5.81542e-05 6.46158e-06 DU -0.0436944 3.66521e-05 DUDX -1260.34 -112.978 14.4969 LINE MINIMIZER REDUCING GRADIENT FROM 8863.97 TO 8.86397 PRESSURE: 1765 -4430.63 -100.188 -92.1117 -100.188 -4401.19 1.35146 -92.1117 1.35146 -4106.49 GPRESSURE: 1765 -4424.57 -99.0704 -88.4519 -105.708 -4392.67 1.47356 -98.7564 -0.459165 -4105.16 ENERGY: 1765 2556.8661 3608.2223 5585.8751 9.4247 -90070.2353 2151.6736 0.0000 0.0000 0.0000 -76158.1735 0.0000 -76158.1735 -76158.1735 0.0000 -4312.7732 -4307.4689 329585.6008 -4312.7732 -4307.4689 PRESSURE: 1766 -4436.55 -100.126 -87.9434 -100.126 -4401.97 1.48618 -87.9434 1.48618 -4112.43 GPRESSURE: 1766 -4431.21 -98.9204 -85.6323 -104.334 -4392.3 1.44479 -96.49 -0.684153 -4110.53 ENERGY: 1766 2558.2799 3609.1144 5585.8178 9.5661 -90073.8211 2150.5133 0.0000 0.0000 0.0000 -76160.5295 0.0000 -76160.5295 -76160.5295 0.0000 -4316.9841 -4311.3444 329585.6008 -4316.9841 -4311.3444 PRESSURE: 1767 -4449.77 -100.113 -79.5798 -100.113 -4404.8 1.7095 -79.5798 1.7095 -4125.77 GPRESSURE: 1767 -4444.79 -98.7051 -79.9479 -101.659 -4391.78 1.36483 -91.9021 -1.14805 -4121.7 ENERGY: 1767 2564.5815 3612.5105 5585.8102 10.0014 -90081.0605 2148.4459 0.0000 0.0000 0.0000 -76159.7110 0.0000 -76159.7110 -76159.7110 0.0000 -4326.7797 -4319.4257 329585.6008 -4326.7797 -4319.4257 LINE MINIMIZER BRACKET: DX 0.000583314 0.00116663 DU -2.35601 0.818474 DUDX -5674.22 -2482.68 3904.94 PRESSURE: 1768 -4441.49 -100.095 -84.6824 -100.095 -4402.87 1.56806 -84.6824 1.56806 -4117.44 GPRESSURE: 1768 -4436.46 -98.8141 -83.4207 -103.273 -4392.06 1.40441 -94.7037 -0.87445 -4114.85 ENERGY: 1768 2560.1855 3610.1825 5585.7979 9.7115 -90076.6460 2149.6673 0.0000 0.0000 0.0000 -76161.1012 0.0000 -76161.1012 -76161.1012 0.0000 -4320.6007 -4314.4579 329585.6008 -4320.6007 -4314.4579 LINE MINIMIZER BRACKET: DX 0.000454795 0.000711833 DU -0.571678 1.39015 DUDX -2482.68 6.67618 3904.94 LINE MINIMIZER REDUCING GRADIENT FROM 15996.4 TO 15.9964 PRESSURE: 1769 -4431.62 -98.229 -88.0064 -98.229 -4397.18 2.04859 -88.0064 2.04859 -4109.01 GPRESSURE: 1769 -4431.66 -97.2768 -85.4255 -101.199 -4392.02 2.32937 -97.2243 0.204386 -4108.98 ENERGY: 1769 2557.8148 3610.3106 5585.6664 9.8092 -90078.5673 2148.3109 0.0000 0.0000 0.0000 -76166.6554 0.0000 -76166.6554 -76166.6554 0.0000 -4312.6007 -4310.8872 329585.6008 -4312.6007 -4310.8872 PRESSURE: 1770 -4422.35 -96.3336 -91.295 -96.3336 -4392 2.4917 -91.295 2.4917 -4101.09 GPRESSURE: 1770 -4426.92 -95.7086 -87.4017 -99.0861 -4391.98 3.22986 -99.718 1.25556 -4103.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 2556.9668 3610.9045 5585.5598 9.9227 -90080.4566 2147.0960 0.0000 0.0000 0.0000 -76170.0067 0.0000 -76170.0067 -76170.0067 0.0000 -4305.1458 -4307.3216 329585.6008 -4305.1458 -4307.3216 PRESSURE: 1771 -4405.71 -92.646 -97.7112 -92.646 -4383.27 3.26092 -97.7112 3.26092 -4087.28 GPRESSURE: 1771 -4417.67 -92.6669 -91.2184 -94.9513 -4391.96 4.95934 -104.573 3.29386 -4091.64 ENERGY: 1771 2559.8333 3613.4890 5585.4221 10.1974 -90084.3208 2145.0884 0.0000 0.0000 0.0000 -76170.2906 0.0000 -76170.2906 -76170.2906 0.0000 -4292.0861 -4300.4257 329585.6008 -4292.0861 -4300.4257 PRESSURE: 1772 -4379.33 -85.3797 -109.985 -85.3797 -4372.41 4.3086 -109.985 4.3086 -4066.86 GPRESSURE: 1772 -4399.49 -86.6471 -98.3622 -86.7129 -4392.29 8.12612 -113.852 7.04455 -4069.47 ENERGY: 1772 2583.7841 3624.2374 5585.4537 10.9335 -90091.9563 2142.7488 0.0000 0.0000 0.0000 -76144.7987 0.0000 -76144.7987 -76144.7987 0.0000 -4272.8672 -4287.0850 329585.6008 -4272.8672 -4287.0850 LINE MINIMIZER BRACKET: DX 0.000828733 0.00165747 DU -0.283936 25.4919 DUDX -5528.92 4919.26 25766.6 PRESSURE: 1773 -4413.15 -94.3671 -94.7458 -94.3671 -4387.12 2.91431 -94.7458 2.91431 -4093.42 GPRESSURE: 1773 -4421.93 -94.0879 -89.4638 -96.8843 -4391.99 4.15387 -102.333 2.34602 -4096.95 ENERGY: 1773 2557.7366 3612.0492 5585.4738 10.0612 -90082.5122 2145.9570 0.0000 0.0000 0.0000 -76171.2344 0.0000 -76171.2344 -76171.2344 0.0000 -4297.8975 -4303.6250 329585.6008 -4297.8975 -4303.6250 LINE MINIMIZER BRACKET: DX 0.000441347 0.000387386 DU -1.22768 0.94374 DUDX -5528.92 37.4184 4919.26 PRESSURE: 1774 -4414.04 -94.5637 -94.4052 -94.5637 -4387.58 2.86996 -94.4052 2.86996 -4094.16 GPRESSURE: 1774 -4422.43 -94.2497 -89.2614 -97.1043 -4391.99 4.0591 -102.076 2.23378 -4097.56 ENERGY: 1774 2557.5820 3611.9110 5585.4811 10.0465 -90082.3065 2146.0637 0.0000 0.0000 0.0000 -76171.2221 0.0000 -76171.2221 -76171.2221 0.0000 -4298.5924 -4303.9917 329585.6008 -4298.5924 -4303.9917 LINE MINIMIZER BRACKET: DX 4.41347e-05 0.000387386 DU -0.0122179 0.94374 DUDX -518.966 37.4184 4919.26 PRESSURE: 1775 -4413.24 -94.3843 -94.7124 -94.3843 -4387.16 2.91201 -94.7124 2.91201 -4093.49 GPRESSURE: 1775 -4421.98 -94.1016 -89.4438 -96.9037 -4391.99 4.14629 -102.308 2.33677 -4097.01 ENERGY: 1775 2557.7204 3612.0351 5585.4746 10.0597 -90082.4898 2145.9676 0.0000 0.0000 0.0000 -76171.2325 0.0000 -76171.2325 -76171.2325 0.0000 -4297.9646 -4303.6595 329585.6008 -4297.9646 -4303.6595 LINE MINIMIZER BRACKET: DX 4.41347e-06 0.000387386 DU -0.00189741 0.94374 DUDX -18.2123 37.4184 4919.26 PRESSURE: 1776 -4413.16 -94.3691 -94.7424 -94.3691 -4387.12 2.9139 -94.7424 2.9139 -4093.43 GPRESSURE: 1776 -4421.94 -94.0895 -89.4618 -96.8866 -4391.99 4.15293 -102.33 2.34494 -4096.96 ENERGY: 1776 2557.7350 3612.0478 5585.4739 10.0610 -90082.5102 2145.9580 0.0000 0.0000 0.0000 -76171.2344 0.0000 -76171.2344 -76171.2344 0.0000 -4297.9044 -4303.6287 329585.6008 -4297.9044 -4303.6287 LINE MINIMIZER BRACKET: DX 3.97212e-06 4.41347e-07 DU -0.00198113 8.37196e-05 DUDX -18.2123 31.8545 37.4184 PRESSURE: 1777 -4413.17 -94.3709 -94.7393 -94.3709 -4387.12 2.91354 -94.7393 2.91354 -4093.44 GPRESSURE: 1777 -4421.94 -94.091 -89.46 -96.8885 -4391.99 4.15211 -102.328 2.34398 -4096.96 ENERGY: 1777 2557.7335 3612.0465 5585.4740 10.0609 -90082.5083 2145.9590 0.0000 0.0000 0.0000 -76171.2344 0.0000 -76171.2344 -76171.2344 0.0000 -4297.9107 -4303.6320 329585.6008 -4297.9107 -4303.6320 LINE MINIMIZER BRACKET: DX 3.97212e-07 4.41347e-07 DU -2.92815e-05 8.37196e-05 DUDX 26.8471 31.8545 37.4184 PRESSURE: 1778 -4413.16 -94.3691 -94.7424 -94.3691 -4387.12 2.9139 -94.7424 2.9139 -4093.43 GPRESSURE: 1778 -4421.94 -94.0895 -89.4618 -96.8866 -4391.99 4.15293 -102.33 2.34494 -4096.96 ENERGY: 1778 2557.7350 3612.0478 5585.4739 10.0610 -90082.5102 2145.9580 0.0000 0.0000 0.0000 -76171.2344 0.0000 -76171.2344 -76171.2344 0.0000 -4297.9044 -4303.6287 329585.6008 -4297.9044 -4303.6287 LINE MINIMIZER REDUCING GRADIENT FROM 17865.1 TO 17.8651 PRESSURE: 1779 -4418.06 -94.6905 -91.512 -94.6905 -4391.34 -4.15535 -91.512 -4.15535 -4097.27 GPRESSURE: 1779 -4433.93 -93.2389 -84.781 -95.3722 -4404.92 -0.931603 -97.9285 -4.04965 -4110.3 ENERGY: 1779 2554.6136 3612.4364 5585.2889 10.0123 -90086.8508 2144.1554 0.0000 0.0000 0.0000 -76180.3444 0.0000 -76180.3444 -76180.3444 0.0000 -4302.2238 -4316.3816 329585.6008 -4302.2238 -4316.3816 PRESSURE: 1780 -4426.15 -95.2028 -88.1372 -95.2028 -4398.6 -11.455 -88.1372 -11.455 -4104.16 GPRESSURE: 1780 -4446.35 -92.618 -80.0436 -94.0865 -4418.14 -6.16994 -93.4593 -10.6013 -4123.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 2558.4934 3614.9192 5585.1870 10.0599 -90091.2803 2143.0723 0.0000 0.0000 0.0000 -76179.5484 0.0000 -76179.5484 -76179.5484 0.0000 -4309.6378 -4329.4712 329585.6008 -4309.6378 -4329.4712 LINE MINIMIZER BRACKET: DX 0.000790758 0.000790758 DU -9.10991 0.795924 DUDX -17865.1 -5240.24 7360.65 PRESSURE: 1781 -4421 -94.8621 -90.1116 -94.8621 -4394.01 -7.19335 -90.1116 -7.19335 -4099.8 GPRESSURE: 1781 -4439.03 -92.9309 -82.797 -94.7841 -4410.42 -3.11537 -96.0581 -6.78292 -4115.98 ENERGY: 1781 2555.3897 3613.2223 5585.2360 10.0205 -90088.6794 2143.6138 0.0000 0.0000 0.0000 -76181.1971 0.0000 -76181.1971 -76181.1971 0.0000 -4304.9349 -4321.8105 329585.6008 -4304.9349 -4321.8105 LINE MINIMIZER BRACKET: DX 0.000331672 0.000459086 DU -0.852728 1.64865 DUDX -5240.24 47.5118 7360.65 PRESSURE: 1782 -4420.69 -94.8485 -90.2369 -94.8485 -4393.74 -6.90615 -90.2369 -6.90615 -4099.51 GPRESSURE: 1782 -4438.52 -92.9661 -82.9789 -94.8463 -4409.89 -2.9144 -96.2291 -6.52738 -4115.41 ENERGY: 1782 2555.2568 3613.1271 5585.2406 10.0189 -90088.5029 2143.6623 0.0000 0.0000 0.0000 -76181.1973 0.0000 -76181.1973 -76181.1973 0.0000 -4304.6476 -4321.2735 329585.6008 -4304.6476 -4321.2735 LINE MINIMIZER BRACKET: DX 0.000298505 3.31672e-05 DU -0.8529 0.000172195 DUDX -5240.24 -481.106 47.5118 LINE MINIMIZER REDUCING GRADIENT FROM 17468.4 TO 17.4684 PRESSURE: 1783 -4417.98 -94.5197 -91.9762 -94.5197 -4396.32 -5.66949 -91.9762 -5.66949 -4106.28 GPRESSURE: 1783 -4433.17 -92.1377 -85.5393 -94.1604 -4408.62 -1.60202 -98.4817 -5.16057 -4119.18 ENERGY: 1783 2554.6939 3612.6065 5585.1859 9.9154 -90091.6252 2142.6793 0.0000 0.0000 0.0000 -76186.5442 0.0000 -76186.5442 -76186.5442 0.0000 -4306.8596 -4320.3266 329585.6008 -4306.8596 -4320.3266 PRESSURE: 1784 -4416.07 -94.2887 -93.6476 -94.2887 -4399.6 -4.47863 -93.6476 -4.47863 -4113.74 GPRESSURE: 1784 -4427.93 -91.3998 -88.043 -93.5629 -4407.41 -0.318714 -100.675 -3.82083 -4122.98 ENERGY: 1784 2556.1575 3612.5058 5585.1600 9.8582 -90094.7328 2141.8687 0.0000 0.0000 0.0000 -76189.1825 0.0000 -76189.1825 -76189.1825 0.0000 -4309.8012 -4319.4368 329585.6008 -4309.8012 -4319.4368 PRESSURE: 1785 -4414.63 -94.0121 -96.8232 -94.0121 -4408.25 -2.23136 -96.8232 -2.23136 -4130.77 GPRESSURE: 1785 -4417.74 -90.068 -92.9125 -92.5124 -4405.11 2.16665 -104.924 -1.23667 -4130.66 ENERGY: 1785 2565.1742 3613.5606 5585.1947 9.8839 -90100.9127 2140.7617 0.0000 0.0000 0.0000 -76186.3376 0.0000 -76186.3376 -76186.3376 0.0000 -4317.8874 -4317.8368 329585.6008 -4317.8874 -4317.8368 LINE MINIMIZER BRACKET: DX 0.000381597 0.000763194 DU -2.6383 2.84493 DUDX -10425.4 -3380.48 10718.9 PRESSURE: 1786 -4415.44 -94.2075 -94.4201 -94.2075 -4401.42 -3.91928 -94.4201 -3.91928 -4117.59 GPRESSURE: 1786 -4425.48 -91.0726 -89.2131 -93.3029 -4406.86 0.289719 -101.699 -3.1887 -4124.85 ENERGY: 1786 2557.5653 3612.6050 5585.1578 9.8474 -90096.2298 2141.5435 0.0000 0.0000 0.0000 -76189.5108 0.0000 -76189.5108 -76189.5108 0.0000 -4311.4848 -4319.0618 329585.6008 -4311.4848 -4319.0618 LINE MINIMIZER BRACKET: DX 0.000181479 0.000581715 DU -0.328227 3.17316 DUDX -3380.48 -29.0602 10718.9 PRESSURE: 1787 -4415.28 -94.2022 -94.6738 -94.2022 -4402 -3.75114 -94.6738 -3.75114 -4118.83 GPRESSURE: 1787 -4424.69 -90.9877 -89.5956 -93.2399 -4406.65 0.475792 -102.035 -2.99622 -4125.42 ENERGY: 1787 2558.1137 3612.6568 5585.1585 9.8461 -90096.6899 2141.4475 0.0000 0.0000 0.0000 -76189.4672 0.0000 -76189.4672 -76189.4672 0.0000 -4312.0371 -4318.9217 329585.6008 -4312.0371 -4318.9217 LINE MINIMIZER BRACKET: DX 0.000181479 5.81715e-05 DU -0.328227 0.043583 DUDX -3380.48 -29.0602 1045.37 PRESSURE: 1788 -4415.43 -94.2057 -94.443 -94.2057 -4401.48 -3.90054 -94.443 -3.90054 -4117.72 GPRESSURE: 1788 -4425.4 -91.0627 -89.2493 -93.2955 -4406.84 0.310337 -101.731 -3.16767 -4124.91 ENERGY: 1788 2557.6180 3612.6097 5585.1578 9.8472 -90096.2770 2141.5338 0.0000 0.0000 0.0000 -76189.5104 0.0000 -76189.5104 -76189.5104 0.0000 -4311.5407 -4319.0492 329585.6008 -4311.5407 -4319.0492 LINE MINIMIZER BRACKET: DX 0.000181479 5.81715e-06 DU -0.328227 0.000327866 DUDX -3380.48 -29.0602 78.3761 PRESSURE: 1789 -4415.44 -94.2062 -94.4241 -94.2062 -4401.43 -3.91602 -94.4241 -3.91602 -4117.61 GPRESSURE: 1789 -4425.46 -91.0699 -89.2193 -93.3006 -4406.85 0.293272 -101.705 -3.18502 -4124.86 ENERGY: 1789 2557.5742 3612.6058 5585.1578 9.8473 -90096.2373 2141.5419 0.0000 0.0000 0.0000 -76189.5102 0.0000 -76189.5102 -76189.5102 0.0000 -4311.4937 -4319.0590 329585.6008 -4311.4937 -4319.0590 LINE MINIMIZER BRACKET: DX 0.000181479 9.89484e-07 DU -0.328227 0.000585597 DUDX -3380.48 -29.0602 -10.7824 PRESSURE: 1790 -4415.44 -94.2075 -94.4201 -94.2075 -4401.42 -3.91928 -94.4201 -3.91928 -4117.59 GPRESSURE: 1790 -4425.48 -91.0726 -89.2131 -93.3029 -4406.86 0.289719 -101.699 -3.1887 -4124.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 2557.5653 3612.6050 5585.1578 9.8474 -90096.2298 2141.5435 0.0000 0.0000 0.0000 -76189.5108 0.0000 -76189.5108 -76189.5108 0.0000 -4311.4848 -4319.0618 329585.6008 -4311.4848 -4319.0618 LINE MINIMIZER REDUCING GRADIENT FROM 13919 TO 13.919 PRESSURE: 1791 -4427.9 -94.5505 -91.7233 -94.5505 -4410.79 -1.52084 -91.7233 -1.52084 -4125.03 GPRESSURE: 1791 -4433.15 -92.2767 -87.2818 -94.6453 -4411.12 2.02743 -99.2548 -1.09328 -4125.89 ENERGY: 1791 2557.4195 3611.9655 5585.1017 9.7125 -90099.1902 2140.9873 0.0000 0.0000 0.0000 -76194.0037 0.0000 -76194.0037 -76194.0037 0.0000 -4321.2399 -4323.3853 329585.6008 -4321.2399 -4323.3853 PRESSURE: 1792 -4440.92 -94.8647 -88.9755 -94.8647 -4420.7 0.85446 -88.9755 0.85446 -4133.14 GPRESSURE: 1792 -4440.9 -93.456 -85.3125 -95.9554 -4415.44 3.74694 -96.7785 0.984002 -4127.1 ENERGY: 1792 2558.4637 3611.6629 5585.0625 9.6005 -90102.2016 2140.5486 0.0000 0.0000 0.0000 -76196.8634 0.0000 -76196.8634 -76196.8634 0.0000 -4331.5868 -4327.8148 329585.6008 -4331.5868 -4327.8148 PRESSURE: 1793 -4468.61 -95.6908 -83.3738 -95.6908 -4442.13 5.56461 -83.3738 5.56461 -4151.05 GPRESSURE: 1793 -4456.62 -96.0003 -81.3097 -98.7642 -4424.24 7.16478 -91.7498 5.11348 -4129.76 ENERGY: 1793 2564.1288 3612.0689 5585.0348 9.4455 -90108.2715 2140.0223 0.0000 0.0000 0.0000 -76197.5711 0.0000 -76197.5711 -76197.5711 0.0000 -4353.9335 -4336.8733 329585.6008 -4353.9335 -4336.8733 PRESSURE: 1794 -4530.24 -97.9664 -71.8524 -97.9664 -4491.46 14.9817 -71.8524 14.9817 -4193.64 GPRESSURE: 1794 -4488.46 -101.669 -73.1238 -104.984 -4442.5 14.115 -81.5278 13.4641 -4135.99 ENERGY: 1794 2589.8197 3616.9274 5585.1826 9.4202 -90120.4819 2140.3649 0.0000 0.0000 0.0000 -76178.7670 0.0000 -76178.7670 -76178.7670 0.0000 -4405.1132 -4355.6508 329585.6008 -4405.1132 -4355.6508 LINE MINIMIZER BRACKET: DX 0.00077584 0.00155168 DU -0.707691 18.804 DUDX -5258.65 3418.66 20839.7 PRESSURE: 1795 -4457.43 -95.3409 -85.5903 -95.3409 -4433.41 3.72127 -85.5903 3.72127 -4143.71 GPRESSURE: 1795 -4450.4 -94.9741 -82.8914 -97.6311 -4420.74 5.82716 -93.7319 3.49548 -4128.67 ENERGY: 1795 2561.3226 3611.7476 5585.0377 9.4956 -90105.8701 2140.1742 0.0000 0.0000 0.0000 -76198.0925 0.0000 -76198.0925 -76198.0925 0.0000 -4344.8524 -4333.2686 329585.6008 -4344.8524 -4333.2686 LINE MINIMIZER BRACKET: DX 0.000469624 0.000306216 DU -1.22911 0.52142 DUDX -5258.65 -8.43424 3418.66 LINE MINIMIZER REDUCING GRADIENT FROM 15750.1 TO 15.7501 PRESSURE: 1796 -4457.74 -90.5865 -89.6096 -90.5865 -4434.92 1.633 -89.6096 1.633 -4151.11 GPRESSURE: 1796 -4446.71 -91.3585 -86.9937 -92.8101 -4420.5 2.17379 -96.3564 1.11517 -4134.18 ENERGY: 1796 2559.6224 3609.5038 5584.8242 9.3319 -90108.1208 2139.6028 0.0000 0.0000 0.0000 -76205.2357 0.0000 -76205.2357 -76205.2357 0.0000 -4347.9230 -4333.7983 329585.6008 -4347.9230 -4333.7983 PRESSURE: 1797 -4460.25 -86.0113 -93.402 -86.0113 -4438.53 -0.597528 -93.402 -0.597528 -4160.78 GPRESSURE: 1797 -4443.26 -87.9148 -90.9602 -88.1658 -4420.39 -1.52861 -98.8402 -1.31798 -4139.91 ENERGY: 1797 2562.6914 3608.6708 5584.6949 9.2632 -90110.3934 2139.4771 0.0000 0.0000 0.0000 -76205.5958 0.0000 -76205.5958 -76205.5958 0.0000 -4353.1872 -4334.5198 329585.6008 -4353.1872 -4334.5198 PRESSURE: 1798 -4471.68 -77.341 -100.514 -77.341 -4452.07 -5.62536 -100.514 -5.62536 -4187.22 GPRESSURE: 1798 -4436.81 -81.4778 -98.6953 -79.3132 -4420.56 -9.21449 -103.597 -6.49792 -4152.32 ENERGY: 1798 2583.0968 3611.2446 5584.6896 9.4115 -90115.0186 2140.5509 0.0000 0.0000 0.0000 -76186.0252 0.0000 -76186.0252 -76186.0252 0.0000 -4370.3226 -4336.5644 329585.6008 -4370.3226 -4336.5644 LINE MINIMIZER BRACKET: DX 0.000671186 0.00134237 DU -0.360089 19.5706 DUDX -5608.65 4513.41 24716 PRESSURE: 1799 -4458.88 -88.0547 -91.7462 -88.0547 -4436.66 0.421187 -91.7462 0.421187 -4156.16 GPRESSURE: 1799 -4444.8 -89.4518 -89.2152 -90.2411 -4420.43 0.136016 -97.7568 -0.218864 -4137.31 ENERGY: 1799 2560.7313 3608.8686 5584.7423 9.2822 -90109.3792 2139.4784 0.0000 0.0000 0.0000 -76206.2766 0.0000 -76206.2766 -76206.2766 0.0000 -4350.5683 -4334.1793 329585.6008 -4350.5683 -4334.1793 LINE MINIMIZER BRACKET: DX 0.000371246 0.00029994 DU -1.04081 0.680724 DUDX -5608.65 -7.933 4513.41 LINE MINIMIZER REDUCING GRADIENT FROM 12028.4 TO 12.0284 PRESSURE: 1800 -4460.41 -91.5325 -94.4123 -91.5325 -4438.68 4.08801 -94.4123 4.08801 -4152 GPRESSURE: 1800 -4451.78 -92.9017 -90.4211 -92.4123 -4427.76 3.90818 -97.8279 3.1517 -4142.22 TIMING: 1800 CPU: 727.351, 0.382023/step Wall: 727.351, 0.382023/step, 0.233459 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800 2558.7736 3606.6925 5584.4524 9.3232 -90110.5810 2139.0689 0.0000 0.0000 0.0000 -76212.2704 0.0000 -76212.2704 -76212.2704 0.0000 -4350.3615 -4340.5859 329585.6008 -4350.3615 -4340.5859 PRESSURE: 1801 -4463.67 -95.1536 -96.9855 -95.1536 -4442.35 7.67127 -96.9855 7.67127 -4149.43 GPRESSURE: 1801 -4459 -96.4669 -91.5769 -94.6996 -4435.23 7.62048 -97.8383 6.4707 -4147.24 ENERGY: 1801 2560.8381 3605.6331 5584.2362 9.4242 -90111.7569 2138.9909 0.0000 0.0000 0.0000 -76212.6345 0.0000 -76212.6345 -76212.6345 0.0000 -4351.8174 -4347.1568 329585.6008 -4351.8174 -4347.1568 PRESSURE: 1802 -4475.48 -102.9 -101.715 -102.9 -4454.75 14.7171 -101.715 14.7171 -4149.06 GPRESSURE: 1802 -4474.2 -104.014 -93.5957 -99.6828 -4450.77 15.0198 -97.5389 13.0766 -4157.53 ENERGY: 1802 2577.0139 3606.8721 5584.0216 9.8051 -90114.0670 2139.8250 0.0000 0.0000 0.0000 -76196.5293 0.0000 -76196.5293 -76196.5293 0.0000 -4359.7607 -4360.8354 329585.6008 -4359.7607 -4360.8354 LINE MINIMIZER BRACKET: DX 0.00072823 0.00145646 DU -0.364084 16.1052 DUDX -4327.46 3366.27 18735.9 PRESSURE: 1803 -4462.07 -93.5669 -95.8761 -93.5669 -4440.56 6.1217 -95.8761 6.1217 -4150.36 GPRESSURE: 1803 -4455.86 -94.9111 -91.0776 -93.6979 -4431.97 6.01121 -97.84 5.03336 -4145.04 ENERGY: 1803 2559.4454 3605.9569 5584.3213 9.3729 -90111.2613 2138.9842 0.0000 0.0000 0.0000 -76213.1807 0.0000 -76213.1807 -76213.1807 0.0000 -4350.9946 -4344.2915 329585.6008 -4350.9946 -4344.2915 LINE MINIMIZER BRACKET: DX 0.0004112 0.00031703 DU -0.910314 0.54623 DUDX -4327.46 17.7881 3366.27 PRESSURE: 1804 -4461.85 -93.3559 -95.7311 -93.3559 -4440.35 5.9073 -95.7311 5.9073 -4150.5 GPRESSURE: 1804 -4455.42 -94.7025 -91.0128 -93.5633 -4431.55 5.79014 -97.8397 4.834 -4144.76 ENERGY: 1804 2559.3205 3606.0144 5584.3333 9.3671 -90111.1870 2138.9879 0.0000 0.0000 0.0000 -76213.1638 0.0000 -76213.1638 -76213.1638 0.0000 -4350.8997 -4343.9109 329585.6008 -4350.8997 -4343.9109 LINE MINIMIZER BRACKET: DX 4.112e-05 0.00031703 DU -0.016931 0.54623 DUDX -416.632 17.7881 3366.27 PRESSURE: 1805 -4462.04 -93.5484 -95.8634 -93.5484 -4440.54 6.09803 -95.8634 6.09803 -4150.37 GPRESSURE: 1805 -4455.82 -94.8928 -91.0729 -93.6871 -4431.93 5.9868 -97.842 5.01096 -4145.01 ENERGY: 1805 2559.4323 3605.9625 5584.3224 9.3723 -90111.2535 2138.9845 0.0000 0.0000 0.0000 -76213.1795 0.0000 -76213.1795 -76213.1795 0.0000 -4350.9845 -4344.2530 329585.6008 -4350.9845 -4344.2530 LINE MINIMIZER BRACKET: DX 4.112e-06 0.00031703 DU -0.00121739 0.54623 DUDX -25.661 17.7881 3366.27 PRESSURE: 1806 -4462.06 -93.5667 -95.8744 -93.5667 -4440.56 6.11935 -95.8744 6.11935 -4150.36 GPRESSURE: 1806 -4455.86 -94.9109 -91.0767 -93.6984 -4431.97 6.00881 -97.8397 5.03117 -4145.04 ENERGY: 1806 2559.4440 3605.9574 5584.3214 9.3728 -90111.2595 2138.9842 0.0000 0.0000 0.0000 -76213.1796 0.0000 -76213.1796 -76213.1796 0.0000 -4350.9925 -4344.2866 329585.6008 -4350.9925 -4344.2866 LINE MINIMIZER BRACKET: DX 4.112e-07 0.00031703 DU -0.00107677 0.54623 DUDX 13.4371 17.7881 3366.27 PRESSURE: 1807 -4462.07 -93.5669 -95.8761 -93.5669 -4440.56 6.1217 -95.8761 6.1217 -4150.36 GPRESSURE: 1807 -4455.86 -94.9111 -91.0776 -93.6979 -4431.97 6.01121 -97.84 5.03336 -4145.04 ENERGY: 1807 2559.4454 3605.9569 5584.3213 9.3729 -90111.2613 2138.9842 0.0000 0.0000 0.0000 -76213.1807 0.0000 -76213.1807 -76213.1807 0.0000 -4350.9946 -4344.2915 329585.6008 -4350.9946 -4344.2915 LINE MINIMIZER REDUCING GRADIENT FROM 11580.4 TO 11.5804 PRESSURE: 1808 -4457.91 -88.8802 -97.1029 -88.8802 -4438.67 3.82897 -97.1029 3.82897 -4141.16 GPRESSURE: 1808 -4453.35 -91.4172 -93.9752 -89.3929 -4433.36 2.43222 -99.1051 1.55647 -4136.32 ENERGY: 1808 2559.1534 3605.2329 5584.0862 9.4870 -90114.5949 2138.0170 0.0000 0.0000 0.0000 -76218.6183 0.0000 -76218.6183 -76218.6183 0.0000 -4345.9138 -4341.0070 329585.6008 -4345.9138 -4341.0070 PRESSURE: 1809 -4455.5 -84.4157 -98.1681 -84.4157 -4438.47 1.58256 -98.1681 1.58256 -4133.32 GPRESSURE: 1809 -4451.28 -88.1248 -96.7257 -85.2846 -4435.13 -1.04974 -100.216 -1.81427 -4127.73 ENERGY: 1809 2562.2336 3605.5449 5583.9019 9.6615 -90118.0011 2137.3344 0.0000 0.0000 0.0000 -76219.3249 0.0000 -76219.3249 -76219.3249 0.0000 -4342.4300 -4338.0465 329585.6008 -4342.4300 -4338.0465 PRESSURE: 1810 -4455.36 -76.0069 -99.7584 -76.0069 -4442.92 -2.95839 -99.7584 -2.95839 -4121.58 GPRESSURE: 1810 -4447.94 -81.9877 -101.755 -77.5202 -4439.65 -7.90698 -101.948 -8.43202 -4110.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 2578.5300 3609.2675 5583.6834 10.1880 -90124.7677 2136.8157 0.0000 0.0000 0.0000 -76206.2831 0.0000 -76206.2831 -76206.2831 0.0000 -4339.9534 -4332.7938 329585.6008 -4339.9534 -4332.7938 LINE MINIMIZER BRACKET: DX 0.000679552 0.0013591 DU -0.706649 13.0419 DUDX -4516.92 2544.76 16670.3 PRESSURE: 1811 -4456.15 -85.9547 -97.8208 -85.9547 -4438.35 2.39507 -97.8208 2.39507 -4135.93 GPRESSURE: 1811 -4451.96 -89.2516 -95.7769 -86.7005 -4434.46 0.194489 -99.8502 -0.608805 -4130.75 ENERGY: 1811 2560.7540 3605.3157 5583.9615 9.5927 -90116.7806 2137.5442 0.0000 0.0000 0.0000 -76219.6125 0.0000 -76219.6125 -76219.6125 0.0000 -4343.4800 -4339.0572 329585.6008 -4343.4800 -4339.0572 LINE MINIMIZER BRACKET: DX 0.000438342 0.00024121 DU -0.994217 0.287568 DUDX -4516.92 38.0734 2544.76 PRESSURE: 1812 -4456.29 -86.2408 -97.7474 -86.2408 -4438.36 2.53644 -97.7474 2.53644 -4136.43 GPRESSURE: 1812 -4452.09 -89.4614 -95.5951 -86.9634 -4434.35 0.41595 -99.7751 -0.395705 -4131.3 ENERGY: 1812 2560.5307 3605.2880 5583.9730 9.5810 -90116.5598 2137.5862 0.0000 0.0000 0.0000 -76219.6008 0.0000 -76219.6008 -76219.6008 0.0000 -4343.6925 -4339.2451 329585.6008 -4343.6925 -4339.2451 LINE MINIMIZER BRACKET: DX 4.38342e-05 0.00024121 DU -0.011698 0.287568 DUDX -417.403 38.0734 2544.76 PRESSURE: 1813 -4456.16 -85.9816 -97.8122 -85.9816 -4438.35 2.41072 -97.8122 2.41072 -4135.98 GPRESSURE: 1813 -4451.97 -89.2709 -95.7579 -86.7249 -4434.44 0.217993 -99.8413 -0.586176 -4130.8 ENERGY: 1813 2560.7310 3605.3127 5583.9627 9.5916 -90116.7544 2137.5483 0.0000 0.0000 0.0000 -76219.6081 0.0000 -76219.6081 -76219.6081 0.0000 -4343.4961 -4339.0711 329585.6008 -4343.4961 -4339.0711 LINE MINIMIZER BRACKET: DX 4.38342e-06 0.00024121 DU -0.00441811 0.287568 DUDX -7.45891 38.0734 2544.76 LINE MINIMIZER REDUCING GRADIENT FROM 12573.2 TO 12.5732 PRESSURE: 1814 -4459.07 -89.5148 -89.4396 -89.5148 -4432.07 4.19545 -89.4396 4.19545 -4141.86 GPRESSURE: 1814 -4454.64 -93.8366 -90.4491 -90.8161 -4429.43 1.13092 -92.0187 0.00761361 -4134.3 ENERGY: 1814 2560.2629 3606.0276 5583.8610 9.6784 -90122.1095 2137.2338 0.0000 0.0000 0.0000 -76225.0459 0.0000 -76225.0459 -76225.0459 0.0000 -4344.3314 -4339.4577 329585.6008 -4344.3314 -4339.4577 PRESSURE: 1815 -4463.46 -93.2586 -80.9028 -93.2586 -4427.37 5.87311 -80.9028 5.87311 -4149.23 GPRESSURE: 1815 -4457.4 -98.6088 -84.9984 -95.1135 -4424.6 2.04768 -84.0327 0.593529 -4137.92 ENERGY: 1815 2563.3013 3607.6609 5583.8135 9.8400 -90127.4034 2137.2098 0.0000 0.0000 0.0000 -76225.5779 0.0000 -76225.5779 -76225.5779 0.0000 -4346.6873 -4339.9704 329585.6008 -4346.6873 -4339.9704 PRESSURE: 1816 -4477.25 -101.232 -63.2776 -101.232 -4422.87 9.01317 -63.2776 9.01317 -4168.63 GPRESSURE: 1816 -4463.73 -108.641 -73.575 -104.175 -4415.59 3.99578 -67.531 1.86285 -4145.67 ENERGY: 1816 2579.9101 3613.6968 5583.8790 10.3877 -90138.0518 2138.0345 0.0000 0.0000 0.0000 -76212.1437 0.0000 -76212.1437 -76212.1437 0.0000 -4356.2490 -4341.6623 329585.6008 -4356.2490 -4341.6623 LINE MINIMIZER BRACKET: DX 0.000619802 0.0012396 DU -0.532039 13.4342 DUDX -4784.99 3011.46 18640.8 PRESSURE: 1817 -4461.62 -91.7759 -84.2453 -91.7759 -4429.01 5.21601 -84.2453 5.21601 -4146.21 GPRESSURE: 1817 -4456.37 -96.7261 -87.1375 -93.414 -4426.46 1.67474 -87.1585 0.347774 -4136.51 ENERGY: 1817 2561.7022 3606.9161 5583.8255 9.7683 -90125.3722 2137.1846 0.0000 0.0000 0.0000 -76225.9756 0.0000 -76225.9756 -76225.9756 0.0000 -4345.6150 -4339.7816 329585.6008 -4345.6150 -4339.7816 LINE MINIMIZER BRACKET: DX 0.000378642 0.000241159 DU -0.929781 0.397742 DUDX -4784.99 -23.2305 3011.46 PRESSURE: 1818 -4461.8 -91.9178 -83.9117 -91.9178 -4428.84 5.2787 -83.9117 5.2787 -4146.5 GPRESSURE: 1818 -4456.47 -96.9081 -86.9252 -93.5781 -4426.27 1.70887 -86.8454 0.368597 -4136.65 ENERGY: 1818 2561.8382 3606.9843 5583.8240 9.7749 -90125.5742 2137.1851 0.0000 0.0000 0.0000 -76225.9677 0.0000 -76225.9677 -76225.9677 0.0000 -4345.7099 -4339.7984 329585.6008 -4345.7099 -4339.7984 LINE MINIMIZER BRACKET: DX 0.000378642 2.41159e-05 DU -0.929781 0.00790296 DUDX -4784.99 -23.2305 280.185 PRESSURE: 1819 -4461.64 -91.7881 -84.2132 -91.7881 -4428.99 5.2215 -84.2132 5.2215 -4146.24 GPRESSURE: 1819 -4456.38 -96.7423 -87.1171 -93.4283 -4426.44 1.67756 -87.1283 0.349356 -4136.53 ENERGY: 1819 2561.7155 3606.9228 5583.8254 9.7689 -90125.3938 2137.1846 0.0000 0.0000 0.0000 -76225.9766 0.0000 -76225.9766 -76225.9766 0.0000 -4345.6260 -4339.7849 329585.6008 -4345.6260 -4339.7849 LINE MINIMIZER BRACKET: DX 2.41159e-06 2.17044e-05 DU -0.000941377 0.00884434 DUDX -23.2305 7.09139 280.185 LINE MINIMIZER REDUCING GRADIENT FROM 9987.01 TO 9.98701 PRESSURE: 1820 -4453 -92.1843 -89.4273 -92.1843 -4426.33 2.19853 -89.4273 2.19853 -4137.65 GPRESSURE: 1820 -4451.92 -95.8517 -93.2473 -93.1945 -4426.58 0.266254 -91.6211 -1.45299 -4136.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 2560.0508 3606.9571 5583.7530 9.7266 -90127.6561 2136.5039 0.0000 0.0000 0.0000 -76230.6647 0.0000 -76230.6647 -76230.6647 0.0000 -4338.9944 -4338.2279 329585.6008 -4338.9944 -4338.2279 PRESSURE: 1821 -4445.8 -92.7453 -94.5703 -92.7453 -4425.02 -0.879469 -94.5703 -0.879469 -4130.32 GPRESSURE: 1821 -4447.8 -95.1075 -99.3139 -93.1066 -4426.92 -1.14445 -96.0546 -3.25451 -4135.96 ENERGY: 1821 2560.9926 3607.7774 5583.7220 9.7215 -90129.9970 2136.0475 0.0000 0.0000 0.0000 -76231.7360 0.0000 -76231.7360 -76231.7360 0.0000 -4333.7159 -4336.8935 329585.6008 -4333.7159 -4336.8935 PRESSURE: 1822 -4435.52 -94.489 -104.633 -94.489 -4426.64 -6.95188 -104.633 -6.95188 -4119.25 GPRESSURE: 1822 -4440.35 -94.192 -111.265 -93.4896 -4428.37 -3.7218 -104.745 -6.61994 -4135.78 ENERGY: 1822 2570.6748 3611.7736 5583.7852 9.8228 -90134.8459 2135.8032 0.0000 0.0000 0.0000 -76222.9863 0.0000 -76222.9863 -76222.9863 0.0000 -4327.1404 -4334.8339 329585.6008 -4327.1404 -4334.8339 LINE MINIMIZER BRACKET: DX 0.000662742 0.00132548 DU -1.07123 8.74966 DUDX -4431.43 1112.75 12173.2 PRESSURE: 1823 -4447.17 -92.6205 -93.5268 -92.6205 -4425.2 -0.210043 -93.5268 -0.210043 -4131.74 GPRESSURE: 1823 -4448.64 -95.2498 -98.0802 -93.115 -4426.85 -0.819096 -95.155 -2.85125 -4136.02 ENERGY: 1823 2560.5893 3607.5464 5583.7250 9.7195 -90129.5327 2136.1224 0.0000 0.0000 0.0000 -76231.8301 0.0000 -76231.8301 -76231.8301 0.0000 -4334.7049 -4337.1695 329585.6008 -4334.7049 -4337.1695 LINE MINIMIZER BRACKET: DX 0.000527631 0.000135111 DU -1.16533 0.094104 DUDX -4431.43 -16.7507 1112.75 PRESSURE: 1824 -4447.04 -92.6331 -93.6294 -92.6331 -4425.18 -0.272156 -93.6294 -0.272156 -4131.59 GPRESSURE: 1824 -4448.56 -95.2352 -98.2023 -93.1142 -4426.85 -0.847014 -95.2431 -2.88641 -4136.01 ENERGY: 1824 2560.6248 3607.5681 5583.7246 9.7197 -90129.5797 2136.1145 0.0000 0.0000 0.0000 -76231.8281 0.0000 -76231.8281 -76231.8281 0.0000 -4334.6043 -4337.1423 329585.6008 -4334.6043 -4337.1423 LINE MINIMIZER BRACKET: DX 0.000527631 1.35111e-05 DU -1.16533 0.00195445 DUDX -4431.43 -16.7507 96.2088 PRESSURE: 1825 -4447.16 -92.6219 -93.5373 -92.6219 -4425.2 -0.216434 -93.5373 -0.216434 -4131.73 GPRESSURE: 1825 -4448.63 -95.2485 -98.0926 -93.1151 -4426.85 -0.822072 -95.1641 -2.855 -4136.02 ENERGY: 1825 2560.5928 3607.5486 5583.7249 9.7195 -90129.5377 2136.1216 0.0000 0.0000 0.0000 -76231.8302 0.0000 -76231.8302 -76231.8302 0.0000 -4334.6951 -4337.1671 329585.6008 -4334.6951 -4337.1671 LINE MINIMIZER BRACKET: DX 1.35111e-06 1.216e-05 DU -0.000185484 0.00213993 DUDX -16.7507 -5.4538 96.2088 LINE MINIMIZER REDUCING GRADIENT FROM 10119 TO 10.119 PRESSURE: 1826 -4450.87 -93.9652 -90.8525 -93.9652 -4419.72 3.11547 -90.8525 3.11547 -4127.17 GPRESSURE: 1826 -4454.93 -94.9193 -94.2208 -93.3992 -4424.38 2.6838 -91.1063 1.47519 -4135.76 ENERGY: 1826 2558.6332 3607.9678 5583.6733 9.6168 -90131.7450 2135.6829 0.0000 0.0000 0.0000 -76236.1710 0.0000 -76236.1710 -76236.1710 0.0000 -4332.5881 -4338.3573 329585.6008 -4332.5881 -4338.3573 PRESSURE: 1827 -4456.17 -95.5918 -88.0277 -95.5918 -4415.45 6.51027 -88.0277 6.51027 -4123.7 GPRESSURE: 1827 -4461.71 -94.8411 -90.2152 -93.9381 -4422.02 6.30415 -86.9104 5.91809 -4135.58 ENERGY: 1827 2559.4432 3609.1764 5583.6506 9.5331 -90133.9909 2135.4488 0.0000 0.0000 0.0000 -76236.7389 0.0000 -76236.7389 -76236.7389 0.0000 -4331.7740 -4339.7666 329585.6008 -4331.7740 -4339.7666 PRESSURE: 1828 -4470.74 -99.2972 -81.8991 -99.2972 -4410.77 13.1265 -81.8991 13.1265 -4120.24 GPRESSURE: 1828 -4475.9 -95.0493 -81.7505 -95.3918 -4417.85 13.5399 -78.0506 14.795 -4135.69 ENERGY: 1828 2569.3577 3613.9677 5583.6922 9.4229 -90138.5079 2135.5939 0.0000 0.0000 0.0000 -76226.4736 0.0000 -76226.4736 -76226.4736 0.0000 -4333.9186 -4343.1458 329585.6008 -4333.9186 -4343.1458 LINE MINIMIZER BRACKET: DX 0.00061526 0.00123052 DU -0.567878 10.2652 DUDX -3956.62 2201.43 14510.6 PRESSURE: 1829 -4454.12 -94.9881 -89.0292 -94.9881 -4416.8 5.30732 -89.0292 5.30732 -4124.83 GPRESSURE: 1829 -4459.27 -94.8429 -91.6338 -93.7207 -4422.82 5.01772 -88.3947 4.34181 -4135.66 ENERGY: 1829 2558.8421 3608.6604 5583.6553 9.5604 -90133.1987 2135.5080 0.0000 0.0000 0.0000 -76236.9725 0.0000 -76236.9725 -76236.9725 0.0000 -4331.9173 -4339.2490 329585.6008 -4331.9173 -4339.2490 LINE MINIMIZER BRACKET: DX 0.000398507 0.000216753 DU -0.801536 0.233658 DUDX -3956.62 32.4356 2201.43 PRESSURE: 1830 -4453.74 -94.8697 -89.2067 -94.8697 -4417.08 5.08967 -89.2067 5.08967 -4125.06 GPRESSURE: 1830 -4458.8 -94.8361 -91.8864 -93.6735 -4422.99 4.78437 -88.6621 4.05612 -4135.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 2558.7690 3608.5763 5583.6565 9.5657 -90133.0542 2135.5216 0.0000 0.0000 0.0000 -76236.9652 0.0000 -76236.9652 -76236.9652 0.0000 -4331.9618 -4339.1577 329585.6008 -4331.9618 -4339.1577 LINE MINIMIZER BRACKET: DX 3.98507e-05 0.000216753 DU -0.00734636 0.233658 DUDX -366.465 32.4356 2201.43 PRESSURE: 1831 -4454.09 -94.9749 -89.0474 -94.9749 -4416.83 5.28801 -89.0474 5.28801 -4124.86 GPRESSURE: 1831 -4459.22 -94.8412 -91.6597 -93.7147 -4422.84 4.99689 -88.4219 4.31605 -4135.67 ENERGY: 1831 2558.8343 3608.6519 5583.6554 9.5609 -90133.1892 2135.5093 0.0000 0.0000 0.0000 -76236.9774 0.0000 -76236.9774 -76236.9774 0.0000 -4331.9274 -4339.2456 329585.6008 -4331.9274 -4339.2456 LINE MINIMIZER BRACKET: DX 3.58657e-05 3.98507e-06 DU -0.0122796 0.00493324 DUDX -366.465 -7.46203 32.4356 LINE MINIMIZER REDUCING GRADIENT FROM 9320.95 TO 9.32095 PRESSURE: 1832 -4459.83 -93.379 -92.7887 -93.379 -4423.89 2.48048 -92.7887 2.48048 -4131.62 GPRESSURE: 1832 -4462.61 -92.8881 -94.1842 -91.5696 -4429.24 1.52722 -90.7024 1.86998 -4140.37 ENERGY: 1832 2557.8076 3609.1926 5583.5484 9.4458 -90135.7697 2134.7131 0.0000 0.0000 0.0000 -76241.0622 0.0000 -76241.0622 -76241.0622 0.0000 -4338.4487 -4344.0720 329585.6008 -4338.4487 -4344.0720 PRESSURE: 1833 -4466.72 -91.8153 -96.4377 -91.8153 -4432.06 -0.445428 -96.4377 -0.445428 -4139.51 GPRESSURE: 1833 -4466.14 -90.9544 -96.6618 -89.4478 -4435.76 -1.99363 -92.9236 -0.619777 -4145.29 ENERGY: 1833 2559.1873 3610.4124 5583.4716 9.3617 -90138.3600 2134.0882 0.0000 0.0000 0.0000 -76241.8388 0.0000 -76241.8388 -76241.8388 0.0000 -4346.0949 -4349.0630 329585.6008 -4346.0949 -4349.0630 PRESSURE: 1834 -4483.89 -88.9673 -103.227 -88.9673 -4452.04 -6.54498 -103.227 -6.54498 -4158.6 GPRESSURE: 1834 -4473.62 -87.3429 -101.198 -85.4585 -4449.46 -9.07759 -96.9492 -5.61085 -4155.73 ENERGY: 1834 2569.1788 3614.8864 5583.4085 9.2858 -90143.6347 2133.3491 0.0000 0.0000 0.0000 -76233.5260 0.0000 -76233.5260 -76233.5260 0.0000 -4364.8409 -4359.6080 329585.6008 -4364.8409 -4359.6080 LINE MINIMIZER BRACKET: DX 0.000612413 0.00122483 DU -0.776616 8.3128 DUDX -3952.39 1418.69 12170.7 PRESSURE: 1835 -4464.78 -92.2273 -95.4957 -92.2273 -4429.82 0.328393 -95.4957 0.328393 -4137.36 GPRESSURE: 1835 -4465.19 -91.4636 -96.0265 -90.0071 -4434.06 -1.06859 -92.3548 0.0287152 -4144.01 ENERGY: 1835 2558.5891 3610.0244 5583.4889 9.3809 -90137.6931 2134.2366 0.0000 0.0000 0.0000 -76241.9732 0.0000 -76241.9732 -76241.9732 0.0000 -4343.9879 -4347.7507 329585.6008 -4343.9879 -4347.7507 LINE MINIMIZER BRACKET: DX 0.00045073 0.000161683 DU -0.911009 0.134393 DUDX -3952.39 0.407078 1418.69 LINE MINIMIZER REDUCING GRADIENT FROM 8631.26 TO 8.63126 PRESSURE: 1836 -4470.3 -93.6839 -94.7011 -93.6839 -4434.73 1.62958 -94.7011 1.62958 -4143.88 GPRESSURE: 1836 -4468.23 -93.7838 -96.2501 -92.5143 -4435.55 0.811779 -92.2808 1.90272 -4148.77 ENERGY: 1836 2558.5203 3610.0480 5583.3134 9.3493 -90140.6877 2133.5115 0.0000 0.0000 0.0000 -76245.9452 0.0000 -76245.9452 -76245.9452 0.0000 -4349.6360 -4350.8514 329585.6008 -4349.6360 -4350.8514 PRESSURE: 1837 -4476.66 -95.1365 -93.9355 -95.1365 -4440.62 2.90587 -93.9355 2.90587 -4151.26 GPRESSURE: 1837 -4471.26 -96.0972 -96.5028 -95.0148 -4437.2 2.70974 -92.2291 3.7999 -4153.6 ENERGY: 1837 2560.2460 3610.5868 5583.1701 9.3614 -90143.6605 2132.9431 0.0000 0.0000 0.0000 -76247.3529 0.0000 -76247.3529 -76247.3529 0.0000 -4356.1800 -4354.0200 329585.6008 -4356.1800 -4354.0200 PRESSURE: 1838 -4492.57 -98.2915 -92.3985 -98.2915 -4455.53 5.32413 -92.3985 5.32413 -4168.48 GPRESSURE: 1838 -4477.92 -100.958 -96.9912 -100.256 -4441.09 6.51789 -92.1094 7.59722 -4163.38 ENERGY: 1838 2569.0855 3613.2117 5582.9799 9.5166 -90149.7411 2132.2764 0.0000 0.0000 0.0000 -76242.6711 0.0000 -76242.6711 -76242.6711 0.0000 -4372.1922 -4360.7978 329585.6008 -4372.1922 -4360.7978 LINE MINIMIZER BRACKET: DX 0.000603648 0.0012073 DU -1.40773 4.68183 DUDX -4458.83 -285.053 8070.88 PRESSURE: 1839 -4478.06 -95.4362 -93.7756 -95.4362 -4441.95 3.1502 -93.7756 3.1502 -4152.83 GPRESSURE: 1839 -4471.89 -96.5667 -96.5454 -95.5235 -4437.58 3.08605 -92.212 4.17279 -4154.57 ENERGY: 1839 2560.8066 3610.7564 5583.1453 9.3691 -90144.2685 2132.8483 0.0000 0.0000 0.0000 -76247.3428 0.0000 -76247.3428 -76247.3428 0.0000 -4357.6152 -4354.6816 329585.6008 -4357.6152 -4354.6816 LINE MINIMIZER BRACKET: DX 0.000603648 0.00012073 DU -1.40773 0.0101753 DUDX -4458.83 -285.053 549.911 PRESSURE: 1840 -4477.19 -95.2655 -93.8696 -95.2655 -4441.13 3.00267 -93.8696 3.00267 -4151.87 GPRESSURE: 1840 -4471.5 -96.2919 -96.5154 -95.2244 -4437.35 2.85752 -92.2187 3.94654 -4153.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 2560.4538 3610.6498 5583.1604 9.3642 -90143.8964 2132.9058 0.0000 0.0000 0.0000 -76247.3623 0.0000 -76247.3623 -76247.3623 0.0000 -4356.7309 -4354.2761 329585.6008 -4356.7309 -4354.2761 LINE MINIMIZER BRACKET: DX 4.65897e-05 7.41399e-05 DU -0.00938619 0.0195615 DUDX -285.053 37.1122 549.911 PRESSURE: 1841 -4477.14 -95.2522 -93.8767 -95.2522 -4441.08 2.9893 -93.8767 2.9893 -4151.8 GPRESSURE: 1841 -4471.47 -96.2718 -96.5147 -95.2031 -4437.33 2.83905 -92.2198 3.92813 -4153.94 ENERGY: 1841 2560.4326 3610.6434 5583.1613 9.3639 -90143.8706 2132.9095 0.0000 0.0000 0.0000 -76247.3599 0.0000 -76247.3599 -76247.3599 0.0000 -4356.6730 -4354.2480 329585.6008 -4356.6730 -4354.2480 LINE MINIMIZER BRACKET: DX 4.65897e-06 7.41399e-05 DU -0.00244996 0.0195615 DUDX 4.9022 37.1122 549.911 PRESSURE: 1842 -4477.19 -95.2655 -93.8696 -95.2655 -4441.13 3.00267 -93.8696 3.00267 -4151.87 GPRESSURE: 1842 -4471.5 -96.2919 -96.5154 -95.2244 -4437.35 2.85752 -92.2187 3.94654 -4153.98 ENERGY: 1842 2560.4538 3610.6498 5583.1604 9.3642 -90143.8964 2132.9058 0.0000 0.0000 0.0000 -76247.3623 0.0000 -76247.3623 -76247.3623 0.0000 -4356.7309 -4354.2761 329585.6008 -4356.7309 -4354.2761 LINE MINIMIZER REDUCING GRADIENT FROM 9016.12 TO 9.01612 PRESSURE: 1843 -4477.79 -91.9882 -94.498 -91.9882 -4448.68 2.71852 -94.498 2.71852 -4160.52 GPRESSURE: 1843 -4471.35 -93.071 -97.5154 -92.3659 -4444.97 3.41975 -92.6071 4.33149 -4160.66 ENERGY: 1843 2559.5280 3609.9080 5583.0113 9.4080 -90145.2909 2132.1740 0.0000 0.0000 0.0000 -76251.2615 0.0000 -76251.2615 -76251.2615 0.0000 -4362.3312 -4358.9935 329585.6008 -4362.3312 -4358.9935 PRESSURE: 1844 -4479.4 -88.7491 -95.0375 -88.7491 -4457.2 2.41165 -95.0375 2.41165 -4170.08 GPRESSURE: 1844 -4471.41 -89.8869 -98.4402 -89.5421 -4452.73 3.98138 -92.9172 4.72109 -4167.44 ENERGY: 1844 2560.2912 3609.6619 5582.8872 9.4676 -90146.7413 2131.5869 0.0000 0.0000 0.0000 -76252.8465 0.0000 -76252.8465 -76252.8465 0.0000 -4368.8903 -4363.8620 329585.6008 -4368.8903 -4363.8620 PRESSURE: 1845 -4485.75 -82.1895 -96.0468 -82.1895 -4476.86 1.72124 -96.0468 1.72124 -4191.71 GPRESSURE: 1845 -4472.24 -83.4331 -100.241 -83.8144 -4468.38 5.11173 -93.501 5.51621 -4181.19 ENERGY: 1845 2566.8797 3610.6581 5582.7140 9.6347 -90149.7145 2130.8458 0.0000 0.0000 0.0000 -76248.9822 0.0000 -76248.9822 -76248.9822 0.0000 -4384.7720 -4373.9383 329585.6008 -4384.7720 -4373.9383 LINE MINIMIZER BRACKET: DX 0.000563272 0.00112654 DU -1.58496 3.86428 DUDX -4849.78 -685.865 7637.67 PRESSURE: 1846 -4479.81 -88.1034 -95.1408 -88.1034 -4458.99 2.36291 -95.1408 2.36291 -4172.05 GPRESSURE: 1846 -4471.42 -89.2484 -98.6216 -88.9809 -4454.28 4.10928 -92.975 4.81522 -4168.77 ENERGY: 1846 2560.6465 3609.6722 5582.8654 9.4814 -90147.0112 2131.4868 0.0000 0.0000 0.0000 -76252.8590 0.0000 -76252.8590 -76252.8590 0.0000 -4370.2856 -4364.8218 329585.6008 -4370.2856 -4364.8218 LINE MINIMIZER BRACKET: DX 0.000112654 0.00101389 DU -0.0125295 3.87681 DUDX -685.865 146.747 7637.67 PRESSURE: 1847 -4479.7 -88.2904 -95.1025 -88.2904 -4458.5 2.37845 -95.1025 2.37845 -4171.48 GPRESSURE: 1847 -4471.42 -89.4342 -98.5617 -89.1443 -4453.86 4.07552 -92.9506 4.79059 -4168.39 ENERGY: 1847 2560.5386 3609.6673 5582.8715 9.4774 -90146.9425 2131.5146 0.0000 0.0000 0.0000 -76252.8731 0.0000 -76252.8731 -76252.8731 0.0000 -4369.8945 -4364.5583 329585.6008 -4369.8945 -4364.5583 LINE MINIMIZER BRACKET: DX 8.06122e-05 3.20421e-05 DU -0.0265896 0.01406 DUDX -685.865 -90.0789 146.747 PRESSURE: 1848 -4479.71 -88.2688 -95.1089 -88.2688 -4458.54 2.37454 -95.1089 2.37454 -4171.54 GPRESSURE: 1848 -4471.42 -89.4125 -98.5701 -89.1256 -4453.89 4.0767 -92.9554 4.79053 -4168.43 ENERGY: 1848 2560.5491 3609.6677 5582.8709 9.4778 -90146.9463 2131.5118 0.0000 0.0000 0.0000 -76252.8690 0.0000 -76252.8690 -76252.8690 0.0000 -4369.9299 -4364.5810 329585.6008 -4369.9299 -4364.5810 LINE MINIMIZER BRACKET: DX 8.06122e-05 3.20421e-06 DU -0.0265896 0.00404272 DUDX -685.865 -90.0789 -66.404 PRESSURE: 1849 -4479.7 -88.2904 -95.1025 -88.2904 -4458.5 2.37845 -95.1025 2.37845 -4171.48 GPRESSURE: 1849 -4471.42 -89.4342 -98.5617 -89.1443 -4453.86 4.07552 -92.9506 4.79059 -4168.39 ENERGY: 1849 2560.5386 3609.6673 5582.8715 9.4774 -90146.9425 2131.5146 0.0000 0.0000 0.0000 -76252.8731 0.0000 -76252.8731 -76252.8731 0.0000 -4369.8945 -4364.5583 329585.6008 -4369.8945 -4364.5583 LINE MINIMIZER REDUCING GRADIENT FROM 9613.91 TO 9.61391 PRESSURE: 1850 -4478.81 -92.2203 -94.4284 -92.2203 -4456.31 0.130199 -94.4284 0.130199 -4165.18 GPRESSURE: 1850 -4471.32 -92.6379 -96.7685 -93.6753 -4453.52 2.03462 -90.8975 2.68533 -4161.57 TIMING: 1850 CPU: 746.469, 0.382366/step Wall: 746.469, 0.382366/step, 0.228358 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850 2559.7764 3608.4780 5582.6904 9.4918 -90147.6891 2130.5315 0.0000 0.0000 0.0000 -76256.7210 0.0000 -76256.7210 -76256.7210 0.0000 -4366.7691 -4362.1398 329585.6008 -4366.7691 -4362.1398 PRESSURE: 1851 -4478.78 -96.2802 -93.7627 -96.2802 -4455.18 -2.14326 -93.7627 -2.14326 -4159.79 GPRESSURE: 1851 -4471.22 -95.9507 -94.9962 -98.3172 -4453.4 -0.00596744 -88.8643 0.580013 -4154.89 ENERGY: 1851 2560.9541 3607.8166 5582.5376 9.5272 -90148.4360 2129.6989 0.0000 0.0000 0.0000 -76257.9016 0.0000 -76257.9016 -76257.9016 0.0000 -4364.5844 -4359.8398 329585.6008 -4364.5844 -4359.8398 PRESSURE: 1852 -4481.91 -104.475 -92.2754 -104.475 -4455.78 -6.6816 -92.2754 -6.6816 -4151.24 GPRESSURE: 1852 -4471.64 -102.58 -91.3186 -107.615 -4453.5 -4.0002 -84.6732 -3.53673 -4141.47 ENERGY: 1852 2569.1283 3608.0782 5582.3163 9.6600 -90149.8805 2128.4867 0.0000 0.0000 0.0000 -76252.2111 0.0000 -76252.2111 -76252.2111 0.0000 -4362.9780 -4355.5382 329585.6008 -4362.9780 -4355.5382 LINE MINIMIZER BRACKET: DX 0.000532071 0.00106414 DU -1.18064 5.69053 DUDX -4639.56 334.474 10284.2 PRESSURE: 1853 -4478.77 -95.8635 -93.8477 -95.8635 -4455.25 -1.90471 -93.8477 -1.90471 -4160.31 GPRESSURE: 1853 -4471.26 -95.6115 -95.1925 -97.8427 -4453.4 0.207823 -89.0866 0.800908 -4155.57 ENERGY: 1853 2560.7490 3607.8590 5582.5516 9.5228 -90148.3744 2129.7754 0.0000 0.0000 0.0000 -76257.9166 0.0000 -76257.9166 -76257.9166 0.0000 -4364.7758 -4360.0794 329585.6008 -4364.7758 -4360.0794 LINE MINIMIZER BRACKET: DX 0.000478864 5.32071e-05 DU -1.19565 0.0150082 DUDX -4639.56 -163.052 334.474 PRESSURE: 1854 -4478.77 -95.9477 -93.8378 -95.9477 -4455.22 -1.94637 -93.8378 -1.94637 -4160.21 GPRESSURE: 1854 -4471.25 -95.6814 -95.1629 -97.9375 -4453.39 0.170809 -89.0518 0.762568 -4155.44 ENERGY: 1854 2560.7851 3607.8508 5582.5490 9.5236 -90148.3808 2129.7612 0.0000 0.0000 0.0000 -76257.9110 0.0000 -76257.9110 -76257.9110 0.0000 -4364.7344 -4360.0300 329585.6008 -4364.7344 -4360.0300 LINE MINIMIZER BRACKET: DX 0.000478864 9.74505e-06 DU -1.19565 0.00559962 DUDX -4639.56 -163.052 -71.9024 PRESSURE: 1855 -4478.77 -95.8635 -93.8477 -95.8635 -4455.25 -1.90471 -93.8477 -1.90471 -4160.31 GPRESSURE: 1855 -4471.26 -95.6115 -95.1925 -97.8427 -4453.4 0.207823 -89.0866 0.800908 -4155.57 ENERGY: 1855 2560.7490 3607.8590 5582.5516 9.5228 -90148.3744 2129.7754 0.0000 0.0000 0.0000 -76257.9166 0.0000 -76257.9166 -76257.9166 0.0000 -4364.7758 -4360.0794 329585.6008 -4364.7758 -4360.0794 LINE MINIMIZER REDUCING GRADIENT FROM 7979.93 TO 7.97993 PRESSURE: 1856 -4477.89 -91.0514 -93.8028 -91.0514 -4455.05 0.270873 -93.8028 0.270873 -4165.4 GPRESSURE: 1856 -4471.54 -91.7316 -96.4164 -93.7974 -4452.97 2.35282 -90.5079 2.81034 -4160.58 ENERGY: 1856 2560.1031 3606.8009 5582.3607 9.5214 -90149.3016 2129.1856 0.0000 0.0000 0.0000 -76261.3299 0.0000 -76261.3299 -76261.3299 0.0000 -4366.1132 -4361.6968 329585.6008 -4366.1132 -4361.6968 PRESSURE: 1857 -4477.87 -86.3328 -93.7123 -86.3328 -4455.6 2.43757 -93.7123 2.43757 -4171.18 GPRESSURE: 1857 -4472.01 -87.9384 -97.6004 -89.8336 -4452.62 4.52341 -91.8843 4.84926 -4165.67 ENERGY: 1857 2561.0080 3606.1609 5582.1931 9.5583 -90150.2359 2128.7134 0.0000 0.0000 0.0000 -76262.6021 0.0000 -76262.6021 -76262.6021 0.0000 -4368.2161 -4363.4324 329585.6008 -4368.2161 -4363.4324 PRESSURE: 1858 -4480.48 -76.8906 -93.4757 -76.8906 -4458.94 6.6091 -93.4757 6.6091 -4185.13 GPRESSURE: 1858 -4473.56 -80.3108 -99.9219 -81.8688 -4452.15 8.8199 -94.5814 8.87316 -4176.4 ENERGY: 1858 2567.4795 3606.1356 5581.9275 9.7495 -90152.2374 2128.1231 0.0000 0.0000 0.0000 -76258.8222 0.0000 -76258.8222 -76258.8222 0.0000 -4374.8487 -4367.3698 329585.6008 -4374.8487 -4367.3698 LINE MINIMIZER BRACKET: DX 0.000564685 0.00112937 DU -1.27227 3.77996 DUDX -4206.15 -427.377 7149.27 PRESSURE: 1859 -4478.03 -85.3694 -93.6912 -85.3694 -4455.83 2.85461 -93.6912 2.85461 -4172.49 GPRESSURE: 1859 -4472.19 -87.1586 -97.8348 -89.0212 -4452.59 4.94586 -92.1571 5.24336 -4166.76 ENERGY: 1859 2561.3753 3606.0830 5582.1623 9.5704 -90150.4680 2128.6331 0.0000 0.0000 0.0000 -76262.6438 0.0000 -76262.6438 -76262.6438 0.0000 -4368.7806 -4363.8446 329585.6008 -4368.7806 -4363.8446 LINE MINIMIZER BRACKET: DX 0.000112937 0.00101643 DU -0.0416991 3.82166 DUDX -427.377 329.044 7149.27 PRESSURE: 1860 -4477.99 -85.6047 -93.6995 -85.6047 -4455.77 2.74784 -93.6995 2.74784 -4172.19 GPRESSURE: 1860 -4472.15 -87.3508 -97.7835 -89.2209 -4452.59 4.83741 -92.0962 5.14272 -4166.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 2561.2832 3606.0999 5582.1695 9.5674 -90150.4175 2128.6516 0.0000 0.0000 0.0000 -76262.6460 0.0000 -76262.6460 -76262.6460 0.0000 -4368.6498 -4363.7520 329585.6008 -4368.6498 -4363.7520 LINE MINIMIZER BRACKET: DX 8.63274e-05 2.66096e-05 DU -0.0438596 0.00216058 DUDX -427.377 150.834 329.044 PRESSURE: 1861 -4477.98 -85.6845 -93.7079 -85.6845 -4455.74 2.71037 -93.7079 2.71037 -4172.08 GPRESSURE: 1861 -4472.14 -87.4148 -97.7694 -89.2879 -4452.59 4.79905 -92.0787 5.10711 -4166.42 ENERGY: 1861 2561.2498 3606.1064 5582.1722 9.5663 -90150.3981 2128.6586 0.0000 0.0000 0.0000 -76262.6449 0.0000 -76262.6449 -76262.6449 0.0000 -4368.6009 -4363.7171 329585.6008 -4368.6009 -4363.7171 LINE MINIMIZER BRACKET: DX 9.88103e-06 2.66096e-05 DU -0.00110974 0.00216058 DUDX 84.6254 150.834 329.044 PRESSURE: 1862 -4477.99 -85.6047 -93.6995 -85.6047 -4455.77 2.74784 -93.6995 2.74784 -4172.19 GPRESSURE: 1862 -4472.15 -87.3508 -97.7835 -89.2209 -4452.59 4.83741 -92.0962 5.14272 -4166.52 ENERGY: 1862 2561.2832 3606.0999 5582.1695 9.5674 -90150.4175 2128.6516 0.0000 0.0000 0.0000 -76262.6460 0.0000 -76262.6460 -76262.6460 0.0000 -4368.6498 -4363.7520 329585.6008 -4368.6498 -4363.7520 LINE MINIMIZER REDUCING GRADIENT FROM 8865.18 TO 8.86518 PRESSURE: 1863 -4473.9 -86.2283 -92.0493 -86.2283 -4455.91 3.66483 -92.0493 3.66483 -4169.03 GPRESSURE: 1863 -4469.97 -88.599 -96.4866 -90.4889 -4452.16 6.02319 -90.8481 6.56118 -4163.18 ENERGY: 1863 2561.1184 3605.4507 5581.9524 9.5852 -90152.6096 2128.3512 0.0000 0.0000 0.0000 -76266.1518 0.0000 -76266.1518 -76266.1518 0.0000 -4366.2795 -4361.7727 329585.6008 -4366.2795 -4361.7727 PRESSURE: 1864 -4470.69 -86.9076 -90.4084 -86.9076 -4456.78 4.57917 -90.4084 4.57917 -4166.59 GPRESSURE: 1864 -4467.98 -89.8825 -95.205 -91.796 -4451.78 7.23149 -89.6168 8.0002 -4159.92 ENERGY: 1864 2562.3593 3605.1794 5581.7585 9.6336 -90154.8074 2128.1674 0.0000 0.0000 0.0000 -76267.7092 0.0000 -76267.7092 -76267.7092 0.0000 -4364.6865 -4359.8900 329585.6008 -4364.6865 -4359.8900 PRESSURE: 1865 -4466.81 -88.552 -87.1832 -88.552 -4460.87 6.3942 -87.1832 6.3942 -4163.85 GPRESSURE: 1865 -4464.43 -92.6837 -92.7051 -94.6473 -4451.29 9.70665 -87.1987 10.9362 -4153.59 ENERGY: 1865 2569.0595 3605.7718 5581.4408 9.8217 -90159.2302 2128.1527 0.0000 0.0000 0.0000 -76264.9838 0.0000 -76264.9838 -76264.9838 0.0000 -4363.8426 -4356.4349 329585.6008 -4363.8426 -4356.4349 LINE MINIMIZER BRACKET: DX 0.000503843 0.00100769 DU -1.55739 2.72546 DUDX -5024.88 -1182.68 6511.24 PRESSURE: 1866 -4469.83 -87.1177 -89.915 -87.1177 -4457.2 4.86489 -89.915 4.86489 -4166.02 GPRESSURE: 1866 -4467.34 -90.2724 -94.8217 -92.1925 -4451.68 7.61186 -89.2455 8.45146 -4158.96 ENERGY: 1866 2563.0158 3605.1719 5581.7041 9.6544 -90155.4706 2128.1347 0.0000 0.0000 0.0000 -76267.7898 0.0000 -76267.7898 -76267.7898 0.0000 -4364.3483 -4359.3278 329585.6008 -4364.3483 -4359.3278 LINE MINIMIZER BRACKET: DX 0.000153288 0.000854398 DU -0.0805325 2.80599 DUDX -1182.68 -13.2827 6511.24 PRESSURE: 1867 -4469.4 -87.2364 -89.653 -87.2364 -4457.45 5.0329 -89.653 5.0329 -4165.72 GPRESSURE: 1867 -4467.01 -90.4901 -94.6203 -92.4159 -4451.61 7.83432 -89.0523 8.71055 -4158.43 ENERGY: 1867 2563.4382 3605.1829 5581.6747 9.6672 -90155.8382 2128.1212 0.0000 0.0000 0.0000 -76267.7541 0.0000 -76267.7541 -76267.7541 0.0000 -4364.1884 -4359.0179 329585.6008 -4364.1884 -4359.0179 LINE MINIMIZER BRACKET: DX 0.000153288 8.54398e-05 DU -0.0805325 0.0356964 DUDX -1182.68 -13.2827 638.72 PRESSURE: 1868 -4469.79 -87.1206 -89.8877 -87.1206 -4457.22 4.8841 -89.8877 4.8841 -4166.01 GPRESSURE: 1868 -4467.32 -90.2853 -94.8006 -92.2058 -4451.67 7.63671 -89.225 8.47943 -4158.93 ENERGY: 1868 2563.0562 3605.1725 5581.7011 9.6556 -90155.5153 2128.1332 0.0000 0.0000 0.0000 -76267.7966 0.0000 -76267.7966 -76267.7966 0.0000 -4364.3406 -4359.3058 329585.6008 -4364.3406 -4359.3058 LINE MINIMIZER BRACKET: DX 8.54398e-06 7.68958e-05 DU -0.00688048 0.0425769 DUDX -13.2827 51.8926 638.72 PRESSURE: 1869 -4469.79 -87.1217 -89.8929 -87.1217 -4457.23 4.88028 -89.8929 4.88028 -4166.01 GPRESSURE: 1869 -4467.32 -90.2855 -94.8053 -92.2058 -4451.67 7.63225 -89.2296 8.4748 -4158.94 ENERGY: 1869 2563.0521 3605.1724 5581.7014 9.6555 -90155.5126 2128.1333 0.0000 0.0000 0.0000 -76267.7978 0.0000 -76267.7978 -76267.7978 0.0000 -4364.3435 -4359.3101 329585.6008 -4364.3435 -4359.3101 LINE MINIMIZER BRACKET: DX 7.68958e-06 8.54398e-07 DU -0.00805146 0.00117098 DUDX -13.2827 45.3694 51.8926 PRESSURE: 1870 -4469.8 -87.1201 -89.8976 -87.1201 -4457.23 4.88009 -89.8976 4.88009 -4166.01 GPRESSURE: 1870 -4467.32 -90.283 -94.8093 -92.2032 -4451.67 7.63156 -89.2338 8.4736 -4158.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 2563.0485 3605.1723 5581.7017 9.6554 -90155.5097 2128.1335 0.0000 0.0000 0.0000 -76267.7983 0.0000 -76267.7983 -76267.7983 0.0000 -4364.3455 -4359.3133 329585.6008 -4364.3455 -4359.3133 LINE MINIMIZER BRACKET: DX 6.92062e-06 7.68958e-07 DU -0.0085384 0.000486939 DUDX -13.2827 39.5033 45.3694 PRESSURE: 1871 -4469.8 -87.1174 -89.9003 -87.1174 -4457.22 4.8813 -89.9003 4.8813 -4166.02 GPRESSURE: 1871 -4467.32 -90.2794 -94.8115 -92.1998 -4451.68 7.63252 -89.2358 8.47408 -4158.95 ENERGY: 1871 2563.0452 3605.1723 5581.7019 9.6553 -90155.5073 2128.1336 0.0000 0.0000 0.0000 -76267.7989 0.0000 -76267.7989 -76267.7989 0.0000 -4364.3475 -4359.3164 329585.6008 -4364.3475 -4359.3164 LINE MINIMIZER BRACKET: DX 6.22856e-06 6.92062e-07 DU -0.009172 0.000633596 DUDX -13.2827 34.2263 39.5033 PRESSURE: 1872 -4469.8 -87.1168 -89.9022 -87.1168 -4457.22 4.87698 -89.9022 4.87698 -4166.02 GPRESSURE: 1872 -4467.33 -90.2781 -94.813 -92.1984 -4451.67 7.62776 -89.2373 8.46913 -4158.95 ENERGY: 1872 2563.0423 3605.1722 5581.7021 9.6552 -90155.5020 2128.1337 0.0000 0.0000 0.0000 -76267.7965 0.0000 -76267.7965 -76267.7965 0.0000 -4364.3458 -4359.3157 329585.6008 -4364.3458 -4359.3157 LINE MINIMIZER BRACKET: DX 6.22856e-07 6.92062e-07 DU -0.00246031 0.000633596 DUDX 29.4639 34.2263 39.5033 PRESSURE: 1873 -4469.8 -87.1174 -89.9003 -87.1174 -4457.22 4.8813 -89.9003 4.8813 -4166.02 GPRESSURE: 1873 -4467.32 -90.2794 -94.8115 -92.1998 -4451.68 7.63252 -89.2358 8.47408 -4158.95 ENERGY: 1873 2563.0452 3605.1723 5581.7019 9.6553 -90155.5073 2128.1336 0.0000 0.0000 0.0000 -76267.7989 0.0000 -76267.7989 -76267.7989 0.0000 -4364.3475 -4359.3164 329585.6008 -4364.3475 -4359.3164 LINE MINIMIZER REDUCING GRADIENT FROM 9447.69 TO 9.44769 PRESSURE: 1874 -4469.56 -86.1572 -88.0171 -86.1572 -4456.17 3.41088 -88.0171 3.41088 -4162.91 GPRESSURE: 1874 -4469.86 -88.5536 -91.833 -90.9323 -4452.74 6.20023 -86.7487 7.4226 -4157.3 ENERGY: 1874 2562.0140 3604.9390 5581.5311 9.6605 -90157.0322 2127.6134 0.0000 0.0000 0.0000 -76271.2742 0.0000 -76271.2742 -76271.2742 0.0000 -4362.8812 -4359.9679 329585.6008 -4362.8812 -4359.9679 PRESSURE: 1875 -4470.36 -85.3191 -86.1254 -85.3191 -4455.77 1.89433 -86.1254 1.89433 -4160.52 GPRESSURE: 1875 -4472.69 -86.9215 -88.8614 -89.7645 -4453.74 4.7415 -84.2575 6.33573 -4155.68 ENERGY: 1875 2562.5842 3605.0945 5581.3765 9.6783 -90158.5394 2127.2073 0.0000 0.0000 0.0000 -76272.5987 0.0000 -76272.5987 -76272.5987 0.0000 -4362.2157 -4360.7040 329585.6008 -4362.2157 -4360.7040 PRESSURE: 1876 -4474.91 -83.7341 -82.3284 -83.7341 -4457.73 -1.1491 -82.3284 -1.1491 -4158.07 GPRESSURE: 1876 -4479.02 -83.6777 -82.9135 -87.4591 -4456.38 1.8788 -79.274 4.21048 -4152.77 ENERGY: 1876 2568.5306 3606.5716 5581.1161 9.7514 -90161.7447 2126.7394 0.0000 0.0000 0.0000 -76269.0355 0.0000 -76269.0355 -76269.0355 0.0000 -4363.5717 -4362.7219 329585.6008 -4363.5717 -4362.7219 LINE MINIMIZER BRACKET: DX 0.00048253 0.00096506 DU -1.32447 3.56314 DUDX -5058.45 -667.552 8121.33 PRESSURE: 1877 -4470.62 -85.131 -85.7534 -85.131 -4455.8 1.58239 -85.7534 1.58239 -4160.12 GPRESSURE: 1877 -4473.26 -86.5731 -88.2725 -89.5105 -4453.97 4.44233 -83.7676 6.11453 -4155.36 ENERGY: 1877 2562.8904 3605.1723 5581.3475 9.6833 -90158.8401 2127.1398 0.0000 0.0000 0.0000 -76272.6068 0.0000 -76272.6068 -76272.6068 0.0000 -4362.1803 -4360.8633 329585.6008 -4362.1803 -4360.8633 LINE MINIMIZER BRACKET: DX 9.6506e-05 0.000868554 DU -0.00815401 3.5713 DUDX -667.552 210.687 8121.33 PRESSURE: 1878 -4470.51 -85.2084 -85.8802 -85.2084 -4455.79 1.69456 -85.8802 1.69456 -4160.24 GPRESSURE: 1878 -4473.05 -86.7088 -88.4777 -89.6119 -4453.89 4.54954 -83.9363 6.19464 -4155.45 ENERGY: 1878 2562.7738 3605.1427 5581.3577 9.6815 -90158.7269 2127.1633 0.0000 0.0000 0.0000 -76272.6078 0.0000 -76272.6078 -76272.6078 0.0000 -4362.1822 -4360.7991 329585.6008 -4362.1822 -4360.7991 LINE MINIMIZER BRACKET: DX 6.2065e-05 3.4441e-05 DU -0.00915746 0.00100346 DUDX -667.552 -102.724 210.687 PRESSURE: 1879 -4470.55 -85.1801 -85.8241 -85.1801 -4455.81 1.65222 -85.8241 1.65222 -4160.2 GPRESSURE: 1879 -4473.13 -86.658 -88.391 -89.5747 -4453.93 4.50858 -83.8637 6.16525 -4155.42 ENERGY: 1879 2562.8182 3605.1540 5581.3537 9.6822 -90158.7734 2127.1541 0.0000 0.0000 0.0000 -76272.6112 0.0000 -76272.6112 -76272.6112 0.0000 -4362.1838 -4360.8274 329585.6008 -4362.1838 -4360.8274 LINE MINIMIZER BRACKET: DX 1.34155e-05 2.10255e-05 DU -0.00336498 0.00436844 DUDX -102.724 19.356 210.687 PRESSURE: 1880 -4470.55 -85.1839 -85.835 -85.1839 -4455.81 1.65559 -85.835 1.65559 -4160.21 GPRESSURE: 1880 -4473.13 -86.6641 -88.4048 -89.5796 -4453.93 4.51193 -83.8763 6.1674 -4155.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 2562.8137 3605.1529 5581.3541 9.6821 -90158.7733 2127.1550 0.0000 0.0000 0.0000 -76272.6155 0.0000 -76272.6155 -76272.6155 0.0000 -4362.1890 -4360.8300 329585.6008 -4362.1890 -4360.8300 LINE MINIMIZER BRACKET: DX 1.20739e-05 1.34155e-06 DU -0.0076588 0.00429382 DUDX -102.724 7.12451 19.356 LINE MINIMIZER REDUCING GRADIENT FROM 8909.25 TO 8.90925 PRESSURE: 1881 -4465.25 -87.7582 -87.8997 -87.7582 -4457.07 2.58047 -87.8997 2.58047 -4158.62 GPRESSURE: 1881 -4470.29 -88.0158 -89.7339 -91.0731 -4457.31 5.09763 -86.1004 6.68273 -4156.04 ENERGY: 1881 2561.4329 3604.9663 5581.2571 9.6513 -90160.1464 2126.7702 0.0000 0.0000 0.0000 -76276.0687 0.0000 -76276.0687 -76276.0687 0.0000 -4360.3166 -4361.2109 329585.6008 -4360.3166 -4361.2109 PRESSURE: 1882 -4460.68 -90.4195 -89.9084 -90.4195 -4459.09 3.48471 -89.9084 3.48471 -4157.78 GPRESSURE: 1882 -4467.51 -89.431 -91.0058 -92.6285 -4460.78 5.68286 -88.2665 7.19843 -4156.77 ENERGY: 1882 2561.3436 3605.1542 5581.1803 9.6435 -90161.5162 2126.4880 0.0000 0.0000 0.0000 -76277.7066 0.0000 -76277.7066 -76277.7066 0.0000 -4359.1837 -4361.6845 329585.6008 -4359.1837 -4361.6845 PRESSURE: 1883 -4453.81 -95.8389 -93.9934 -95.8389 -4465.33 5.18254 -93.9934 5.18254 -4158.42 GPRESSURE: 1883 -4462.25 -92.2861 -93.6 -95.7713 -4467.95 6.8086 -92.6666 8.18348 -4158.68 ENERGY: 1883 2565.0366 3606.6530 5581.0873 9.6967 -90164.2930 2126.2349 0.0000 0.0000 0.0000 -76275.5844 0.0000 -76275.5844 -76275.5844 0.0000 -4359.1884 -4362.9566 329585.6008 -4359.1884 -4362.9566 LINE MINIMIZER BRACKET: DX 0.000484848 0.000969696 DU -1.6379 2.12219 DUDX -5200.59 -1493.04 5922.61 PRESSURE: 1884 -4459.04 -91.5013 -90.7508 -91.5013 -4460.13 3.83425 -90.7508 3.83425 -4157.71 GPRESSURE: 1884 -4466.41 -90.0007 -91.5462 -93.2572 -4462.22 5.91116 -89.1738 7.39644 -4157.15 ENERGY: 1884 2561.6753 3605.3372 5581.1549 9.6468 -90162.0933 2126.4030 0.0000 0.0000 0.0000 -76277.8761 0.0000 -76277.8761 -76277.8761 0.0000 -4358.9614 -4361.9289 329585.6008 -4358.9614 -4361.9289 LINE MINIMIZER BRACKET: DX 0.000196628 0.000773067 DU -0.169522 2.29171 DUDX -1493.04 10.3207 5922.61 PRESSURE: 1885 -4459.2 -91.395 -90.6668 -91.395 -4460.01 3.78628 -90.6668 3.78628 -4157.71 GPRESSURE: 1885 -4466.52 -89.9456 -91.4931 -93.1973 -4462.07 5.87478 -89.0838 7.36349 -4157.11 ENERGY: 1885 2561.6326 3605.3161 5581.1573 9.6463 -90162.0342 2126.4107 0.0000 0.0000 0.0000 -76277.8712 0.0000 -76277.8712 -76277.8712 0.0000 -4358.9765 -4361.9018 329585.6008 -4358.9765 -4361.9018 LINE MINIMIZER BRACKET: DX 1.96628e-05 0.000773067 DU -0.00490892 2.29171 DUDX -140.052 10.3207 5922.61 PRESSURE: 1886 -4459.05 -91.4933 -90.7425 -91.4933 -4460.12 3.82778 -90.7425 3.82778 -4157.7 GPRESSURE: 1886 -4466.42 -89.998 -91.5412 -93.254 -4462.2 5.90568 -89.1648 7.39154 -4157.14 ENERGY: 1886 2561.6709 3605.3350 5581.1551 9.6468 -90162.0838 2126.4037 0.0000 0.0000 0.0000 -76277.8722 0.0000 -76277.8722 -76277.8722 0.0000 -4358.9587 -4361.9219 329585.6008 -4358.9587 -4361.9219 LINE MINIMIZER BRACKET: DX 1.96628e-06 0.000773067 DU -0.0038794 2.29171 DUDX -4.70929 10.3207 5922.61 LINE MINIMIZER REDUCING GRADIENT FROM 8558.05 TO 8.55805 PRESSURE: 1887 -4464.54 -87.9813 -90.1752 -87.9813 -4460.14 3.74591 -90.1752 3.74591 -4158.37 GPRESSURE: 1887 -4470.83 -86.8688 -92.0965 -89.6672 -4460.53 5.22365 -90.3567 6.32731 -4159.21 ENERGY: 1887 2560.7605 3605.4681 5581.1098 9.5783 -90164.2050 2126.1847 0.0000 0.0000 0.0000 -76281.1036 0.0000 -76281.1036 -76281.1036 0.0000 -4361.0139 -4363.5215 329585.6008 -4361.0139 -4363.5215 PRESSURE: 1888 -4470.76 -84.4509 -89.5756 -84.4509 -4460.85 3.62275 -89.5756 3.62275 -4159.64 GPRESSURE: 1888 -4475.32 -83.6909 -92.6141 -86.035 -4458.94 4.51701 -91.5198 5.22586 -4161.32 ENERGY: 1888 2561.1450 3605.9688 5581.0882 9.5326 -90166.2980 2126.0578 0.0000 0.0000 0.0000 -76282.5056 0.0000 -76282.5056 -76282.5056 0.0000 -4363.7479 -4365.1926 329585.6008 -4363.7479 -4365.1926 PRESSURE: 1889 -4485.7 -77.5169 -88.4744 -77.5169 -4464.55 3.40088 -88.4744 3.40088 -4164.09 GPRESSURE: 1889 -4484.91 -77.3957 -93.7521 -78.8298 -4456.21 3.158 -93.95 3.06622 -4165.72 ENERGY: 1889 2565.8053 3608.0720 5581.1160 9.5097 -90170.5667 2126.0842 0.0000 0.0000 0.0000 -76279.9794 0.0000 -76279.9794 -76279.9794 0.0000 -4371.4446 -4368.9463 329585.6008 -4371.4446 -4368.9463 LINE MINIMIZER BRACKET: DX 0.000479627 0.000959255 DU -1.40204 2.52621 DUDX -4838.92 -1115.54 6348.09 PRESSURE: 1890 -4472.78 -83.4086 -89.4006 -83.4086 -4461.24 3.5801 -89.4006 3.5801 -4160.15 GPRESSURE: 1890 -4476.71 -82.7512 -92.7723 -84.9579 -4458.52 4.30076 -91.8677 4.89438 -4161.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 2561.5096 3606.1886 5581.0864 9.5234 -90166.9396 2126.0379 0.0000 0.0000 0.0000 -76282.5936 0.0000 -76282.5936 -76282.5936 0.0000 -4364.7208 -4365.7318 329585.6008 -4364.7208 -4365.7318 LINE MINIMIZER BRACKET: DX 0.000142714 0.00081654 DU -0.088 2.61421 DUDX -1115.54 -6.58881 6348.09 LINE MINIMIZER REDUCING GRADIENT FROM 8149.23 TO 8.14923 PRESSURE: 1891 -4477.98 -89.2255 -89.2858 -89.2255 -4469.56 4.785 -89.2858 4.785 -4163.27 GPRESSURE: 1891 -4478.41 -89.1232 -92.7524 -90.5134 -4464.65 4.74381 -92.5942 5.81238 -4162.84 ENERGY: 1891 2560.9988 3606.3647 5581.0848 9.4404 -90169.5543 2126.1165 0.0000 0.0000 0.0000 -76285.5491 0.0000 -76285.5491 -76285.5491 0.0000 -4370.2706 -4368.6308 329585.6008 -4370.2706 -4368.6308 PRESSURE: 1892 -4484.12 -95.007 -89.2008 -95.007 -4478.87 6.07684 -89.2008 6.07684 -4167.17 GPRESSURE: 1892 -4480.47 -95.4305 -92.7539 -96.0031 -4471.21 5.28499 -93.3485 6.8254 -4163.95 ENERGY: 1892 2561.7543 3606.8553 5581.1065 9.3777 -90172.3664 2126.2714 0.0000 0.0000 0.0000 -76287.0012 0.0000 -76287.0012 -76287.0012 0.0000 -4376.7208 -4371.8748 329585.6008 -4376.7208 -4371.8748 PRESSURE: 1893 -4498.44 -106.583 -88.9454 -106.583 -4499.34 8.59934 -88.9454 8.59934 -4176.74 GPRESSURE: 1893 -4484.94 -107.975 -92.6427 -106.928 -4484.51 6.35001 -94.7287 8.83177 -4166.32 ENERGY: 1893 2567.0674 3608.7813 5581.2197 9.3125 -90177.8912 2126.8146 0.0000 0.0000 0.0000 -76284.6958 0.0000 -76284.6958 -76284.6958 0.0000 -4391.5076 -4378.5883 329585.6008 -4391.5076 -4378.5883 LINE MINIMIZER BRACKET: DX 0.00047697 0.00095394 DU -1.45203 2.30539 DUDX -4619.39 -1086.21 5993.93 PRESSURE: 1894 -4486.04 -96.8048 -89.1593 -96.8048 -4481.83 6.47281 -89.1593 6.47281 -4168.47 GPRESSURE: 1894 -4481.01 -97.3878 -92.7358 -97.7045 -4473.2 5.4516 -93.5604 7.13971 -4164.27 ENERGY: 1894 2562.2459 3607.0714 5581.1179 9.3623 -90173.1711 2126.3351 0.0000 0.0000 0.0000 -76287.0384 0.0000 -76287.0384 -76287.0384 0.0000 -4378.7778 -4372.8258 329585.6008 -4378.7778 -4372.8258 LINE MINIMIZER BRACKET: DX 0.000147903 0.000806037 DU -0.0372547 2.34265 DUDX -1086.21 10.3359 5993.93 PRESSURE: 1895 -4485.84 -96.6144 -89.1678 -96.6144 -4481.51 6.44958 -89.1678 6.44958 -4168.34 GPRESSURE: 1895 -4480.96 -97.1815 -92.7419 -97.5243 -4472.97 5.45109 -93.5434 7.12539 -4164.24 ENERGY: 1895 2562.1913 3607.0484 5581.1167 9.3637 -90173.0843 2126.3284 0.0000 0.0000 0.0000 -76287.0357 0.0000 -76287.0357 -76287.0357 0.0000 -4378.5618 -4372.7226 329585.6008 -4378.5618 -4372.7226 LINE MINIMIZER BRACKET: DX 1.47903e-05 0.000806037 DU -0.0027124 2.34265 DUDX -99.3142 10.3359 5993.93 PRESSURE: 1896 -4486.02 -96.7888 -89.1598 -96.7888 -4481.8 6.47235 -89.1598 6.47235 -4168.45 GPRESSURE: 1896 -4481 -97.3702 -92.7362 -97.6893 -4473.18 5.45313 -93.5581 7.1403 -4164.27 ENERGY: 1896 2562.2404 3607.0691 5581.1178 9.3624 -90173.1620 2126.3345 0.0000 0.0000 0.0000 -76287.0378 0.0000 -76287.0378 -76287.0378 0.0000 -4378.7556 -4372.8149 329585.6008 -4378.7556 -4372.8149 LINE MINIMIZER BRACKET: DX 1.47903e-06 0.000806037 DU -0.000667652 2.34265 DUDX -0.6184 10.3359 5993.93 LINE MINIMIZER REDUCING GRADIENT FROM 8727.35 TO 8.72735 PRESSURE: 1897 -4489.08 -94.7695 -88.6526 -94.7695 -4479.28 6.98257 -88.6526 6.98257 -4170.17 GPRESSURE: 1897 -4482.8 -95.1055 -90.057 -95.0377 -4471.53 6.03568 -91.6041 8.1203 -4166.16 ENERGY: 1897 2561.3939 3607.0047 5581.0013 9.3150 -90175.0199 2126.0031 0.0000 0.0000 0.0000 -76290.3018 0.0000 -76290.3018 -76290.3018 0.0000 -4379.5085 -4373.4983 329585.6008 -4379.5085 -4373.4983 PRESSURE: 1898 -4492.86 -92.7613 -88.0862 -92.7613 -4477.38 7.50738 -88.0862 7.50738 -4172.53 GPRESSURE: 1898 -4484.69 -92.8263 -87.31 -92.3732 -4469.92 6.63539 -89.5912 9.13092 -4168.14 ENERGY: 1898 2561.5127 3607.2522 5580.8986 9.2776 -90176.8819 2125.7477 0.0000 0.0000 0.0000 -76292.1932 0.0000 -76292.1932 -76292.1932 0.0000 -4380.9208 -4374.2515 329585.6008 -4380.9208 -4374.2515 PRESSURE: 1899 -4502.62 -88.8671 -86.9174 -88.8671 -4475.49 8.43957 -86.9174 8.43957 -4179.03 GPRESSURE: 1899 -4488.81 -88.3219 -81.7648 -87.1093 -4466.89 7.76899 -85.529 11.0718 -4172.15 ENERGY: 1899 2564.6477 3608.6827 5580.7346 9.2322 -90180.6142 2125.4694 0.0000 0.0000 0.0000 -76291.8476 0.0000 -76291.8476 -76291.8476 0.0000 -4385.7151 -4375.9541 329585.6008 -4385.7151 -4375.9541 LINE MINIMIZER BRACKET: DX 0.000448394 0.000896789 DU -1.89138 0.345623 DUDX -5693.9 -2657.47 3426.96 PRESSURE: 1900 -4496.74 -91.0863 -87.5882 -91.0863 -4476.23 7.95247 -87.5882 7.95247 -4175.07 GPRESSURE: 1900 -4486.42 -90.8926 -84.9048 -90.1101 -4468.56 7.1645 -87.8305 10.0083 -4169.88 TIMING: 1900 CPU: 765.538, 0.381388/step Wall: 765.538, 0.381388/step, 0.222476 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900 2562.4063 3607.7234 5580.8202 9.2530 -90178.5026 2125.5876 0.0000 0.0000 0.0000 -76292.7121 0.0000 -76292.7121 -76292.7121 0.0000 -4382.6826 -4374.9555 329585.6008 -4382.6826 -4374.9555 LINE MINIMIZER BRACKET: DX 0.000391602 0.000505187 DU -0.518957 0.86458 DUDX -2657.47 -2.65082 3426.96 LINE MINIMIZER REDUCING GRADIENT FROM 8519.47 TO 8.51947 PRESSURE: 1901 -4496.76 -93.5308 -90.6467 -93.5308 -4481.17 6.50328 -90.6467 6.50328 -4168.47 GPRESSURE: 1901 -4487.97 -93.1928 -87.3753 -92.2774 -4476.12 4.71674 -90.5301 8.31959 -4168.37 ENERGY: 1901 2561.3960 3607.1791 5580.6696 9.2486 -90179.6981 2125.4424 0.0000 0.0000 0.0000 -76295.7624 0.0000 -76295.7624 -76295.7624 0.0000 -4382.1295 -4377.4838 329585.6008 -4382.1295 -4377.4838 PRESSURE: 1902 -4497.41 -96.0249 -93.7025 -96.0249 -4486.78 5.05521 -93.7025 5.05521 -4162.55 GPRESSURE: 1902 -4489.54 -95.5105 -89.8386 -94.4755 -4483.8 2.28456 -93.2179 6.65051 -4166.99 ENERGY: 1902 2561.4663 3606.9212 5580.5358 9.2575 -90180.9050 2125.3697 0.0000 0.0000 0.0000 -76297.3545 0.0000 -76297.3545 -76297.3545 0.0000 -4382.2455 -4380.1114 329585.6008 -4382.2455 -4380.1114 PRESSURE: 1903 -4501.07 -101.056 -99.8892 -101.056 -4500.03 2.11545 -99.8892 2.11545 -4152.62 GPRESSURE: 1903 -4493.21 -100.114 -94.8084 -98.8579 -4499.55 -2.56564 -98.6292 3.34643 -4164.47 ENERGY: 1903 2564.8481 3607.2655 5580.3184 9.3149 -90183.4349 2125.4477 0.0000 0.0000 0.0000 -76296.2403 0.0000 -76296.2403 -76296.2403 0.0000 -4384.5745 -4385.7432 329585.6008 -4384.5745 -4385.7432 LINE MINIMIZER BRACKET: DX 0.000444584 0.000889168 DU -1.59214 1.11418 DUDX -5244.97 -1967.94 4596.78 PRESSURE: 1904 -4498.2 -97.5747 -95.61 -97.5747 -4490.51 4.16961 -95.61 4.16961 -4159.21 GPRESSURE: 1904 -4490.6 -96.9421 -91.3779 -95.8364 -4488.53 0.804895 -94.8953 5.6446 -4166.15 ENERGY: 1904 2562.0409 3606.9047 5580.4623 9.2695 -90181.6464 2125.3616 0.0000 0.0000 0.0000 -76297.6075 0.0000 -76297.6075 -76297.6075 0.0000 -4382.6432 -4381.7611 329585.6008 -4382.6432 -4381.7611 LINE MINIMIZER BRACKET: DX 0.000271629 0.00061754 DU -0.253004 1.36718 DUDX -1967.94 35.6992 4596.78 PRESSURE: 1905 -4498.14 -97.4165 -95.4278 -97.4165 -4490.15 4.26712 -95.4278 4.26712 -4159.54 GPRESSURE: 1905 -4490.52 -96.7964 -91.2323 -95.6973 -4488.08 0.961917 -94.7353 5.7535 -4166.24 ENERGY: 1905 2561.9653 3606.9015 5580.4693 9.2681 -90181.5880 2125.3612 0.0000 0.0000 0.0000 -76297.6226 0.0000 -76297.6226 -76297.6226 0.0000 -4382.6109 -4381.6130 329585.6008 -4382.6109 -4381.6130 LINE MINIMIZER BRACKET: DX 0.000244466 2.71629e-05 DU -0.268145 0.0151409 DUDX -1967.94 -164.549 35.6992 PRESSURE: 1906 -4498.15 -97.4322 -95.4527 -97.4322 -4490.19 4.2512 -95.4527 4.2512 -4159.51 GPRESSURE: 1906 -4490.53 -96.8102 -91.2531 -95.711 -4488.13 0.939304 -94.7578 5.73684 -4166.23 ENERGY: 1906 2561.9737 3606.9018 5580.4685 9.2682 -90181.5972 2125.3612 0.0000 0.0000 0.0000 -76297.6237 0.0000 -76297.6237 -76297.6237 0.0000 -4382.6174 -4381.6325 329585.6008 -4382.6174 -4381.6325 LINE MINIMIZER BRACKET: DX 3.09547e-06 2.40674e-05 DU -0.00109259 0.0162335 DUDX -164.549 -141.73 35.6992 PRESSURE: 1907 -4498.15 -97.4466 -95.4652 -97.4466 -4490.22 4.24321 -95.4652 4.24321 -4159.48 GPRESSURE: 1907 -4490.53 -96.8237 -91.2625 -95.7237 -4488.17 0.925674 -94.7683 5.72797 -4166.23 ENERGY: 1907 2561.9803 3606.9020 5580.4679 9.2684 -90181.6006 2125.3613 0.0000 0.0000 0.0000 -76297.6208 0.0000 -76297.6208 -76297.6208 0.0000 -4382.6181 -4381.6435 329585.6008 -4382.6181 -4381.6435 LINE MINIMIZER BRACKET: DX 3.09547e-06 2.40674e-06 DU -0.00109259 0.00292736 DUDX -164.549 -141.73 -123.984 PRESSURE: 1908 -4498.15 -97.4322 -95.4527 -97.4322 -4490.19 4.2512 -95.4527 4.2512 -4159.51 GPRESSURE: 1908 -4490.53 -96.8102 -91.2531 -95.711 -4488.13 0.939304 -94.7578 5.73684 -4166.23 ENERGY: 1908 2561.9737 3606.9018 5580.4685 9.2682 -90181.5972 2125.3612 0.0000 0.0000 0.0000 -76297.6237 0.0000 -76297.6237 -76297.6237 0.0000 -4382.6174 -4381.6325 329585.6008 -4382.6174 -4381.6325 LINE MINIMIZER REDUCING GRADIENT FROM 9080.91 TO 9.08091 PRESSURE: 1909 -4493.54 -94.2505 -91.8008 -94.2505 -4483.73 5.11643 -91.8008 5.11643 -4161.78 GPRESSURE: 1909 -4486.89 -94.1313 -89.135 -92.6691 -4482.18 0.980286 -91.9312 6.51773 -4167.68 ENERGY: 1909 2561.0847 3606.3203 5580.3430 9.3102 -90182.8058 2125.0564 0.0000 0.0000 0.0000 -76300.6911 0.0000 -76300.6911 -76300.6911 0.0000 -4379.6832 -4378.9194 329585.6008 -4379.6832 -4378.9194 PRESSURE: 1910 -4489.64 -91.1698 -88.1577 -91.1698 -4477.93 5.9521 -88.1577 5.9521 -4164.63 GPRESSURE: 1910 -4483.37 -91.5296 -87.0169 -89.7132 -4476.34 1.01361 -89.1062 7.28728 -4169.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 2561.4248 3606.0429 5580.2370 9.3773 -90183.9806 2124.8249 0.0000 0.0000 0.0000 -76302.0737 0.0000 -76302.0737 -76302.0737 0.0000 -4377.4033 -4376.2798 329585.6008 -4377.4033 -4376.2798 PRESSURE: 1911 -4484.24 -85.1731 -80.5646 -85.1731 -4468.49 7.63932 -80.5646 7.63932 -4172.57 GPRESSURE: 1911 -4476.92 -86.4363 -82.4551 -83.924 -4465.11 1.13973 -83.1252 8.90089 -4172.51 ENERGY: 1911 2565.7975 3606.4003 5580.0837 9.5877 -90186.4824 2124.5877 0.0000 0.0000 0.0000 -76300.0256 0.0000 -76300.0256 -76300.0256 0.0000 -4375.0990 -4371.5106 329585.6008 -4375.0990 -4371.5106 LINE MINIMIZER BRACKET: DX 0.00042391 0.00084782 DU -1.38262 2.04815 DUDX -5227.44 -1367.07 6377.97 PRESSURE: 1912 -4488.47 -90.0731 -86.8164 -90.0731 -4476.05 6.25212 -86.8164 6.25212 -4165.9 GPRESSURE: 1912 -4482.19 -90.603 -86.2281 -88.66 -4474.3 1.02506 -88.0594 7.56735 -4169.74 ENERGY: 1912 2561.8502 3606.0174 5580.2035 9.4078 -90184.4514 2124.7595 0.0000 0.0000 0.0000 -76302.2129 0.0000 -76302.2129 -76302.2129 0.0000 -4376.8042 -4375.4086 329585.6008 -4376.8042 -4375.4086 LINE MINIMIZER BRACKET: DX 0.000153195 0.000694625 DU -0.139219 2.18737 DUDX -1367.07 29.9812 6377.97 PRESSURE: 1913 -4488.59 -90.1719 -86.9513 -90.1719 -4476.21 6.23274 -86.9513 6.23274 -4165.76 GPRESSURE: 1913 -4482.32 -90.6843 -86.3079 -88.7547 -4474.48 1.03441 -88.1651 7.55035 -4169.67 ENERGY: 1913 2561.8004 3606.0182 5580.2067 9.4046 -90184.4006 2124.7656 0.0000 0.0000 0.0000 -76302.2050 0.0000 -76302.2050 -76302.2050 0.0000 -4376.8556 -4375.4911 329585.6008 -4376.8556 -4375.4911 LINE MINIMIZER BRACKET: DX 1.53195e-05 0.000694625 DU -0.00793671 2.18737 DUDX -109.77 29.9812 6377.97 PRESSURE: 1914 -4488.48 -90.0848 -86.8316 -90.0848 -4476.07 6.2489 -86.8316 6.2489 -4165.88 GPRESSURE: 1914 -4482.2 -90.6131 -86.2378 -88.6711 -4474.32 1.02476 -88.0713 7.56433 -4169.73 ENERGY: 1914 2561.8452 3606.0175 5580.2038 9.4075 -90184.4471 2124.7601 0.0000 0.0000 0.0000 -76302.2131 0.0000 -76302.2131 -76302.2131 0.0000 -4376.8103 -4375.4178 329585.6008 -4376.8103 -4375.4178 LINE MINIMIZER BRACKET: DX 1.37875e-05 1.53195e-06 DU -0.00807977 0.000143056 DUDX -109.77 16.0276 29.9812 PRESSURE: 1915 -4488.49 -90.0927 -86.8447 -90.0927 -4476.08 6.25091 -86.8447 6.25091 -4165.87 GPRESSURE: 1915 -4482.21 -90.6194 -86.246 -88.6785 -4474.33 1.02944 -88.0818 7.56666 -4169.72 ENERGY: 1915 2561.8406 3606.0175 5580.2041 9.4072 -90184.4408 2124.7607 0.0000 0.0000 0.0000 -76302.2107 0.0000 -76302.2107 -76302.2107 0.0000 -4376.8128 -4375.4232 329585.6008 -4376.8128 -4375.4232 LINE MINIMIZER BRACKET: DX 1.37875e-06 1.53195e-06 DU -0.00238146 0.000143056 DUDX 3.39752 16.0276 29.9812 PRESSURE: 1916 -4488.48 -90.0848 -86.8316 -90.0848 -4476.07 6.2489 -86.8316 6.2489 -4165.88 GPRESSURE: 1916 -4482.2 -90.6131 -86.2378 -88.6711 -4474.32 1.02476 -88.0713 7.56433 -4169.73 ENERGY: 1916 2561.8452 3606.0175 5580.2038 9.4075 -90184.4471 2124.7601 0.0000 0.0000 0.0000 -76302.2131 0.0000 -76302.2131 -76302.2131 0.0000 -4376.8103 -4375.4178 329585.6008 -4376.8103 -4375.4178 LINE MINIMIZER REDUCING GRADIENT FROM 8994.7 TO 8.9947 PRESSURE: 1917 -4490.36 -91.8381 -86.9383 -91.8381 -4479.23 4.82583 -86.9383 4.82583 -4164.9 GPRESSURE: 1917 -4484.67 -92.3539 -87.6346 -90.2902 -4477.5 0.649601 -88.7657 7.06953 -4165.96 ENERGY: 1917 2561.6183 3605.5677 5580.0959 9.4965 -90186.4531 2124.3349 0.0000 0.0000 0.0000 -76305.3398 0.0000 -76305.3398 -76305.3398 0.0000 -4378.1655 -4376.0427 329585.6008 -4378.1655 -4376.0427 PRESSURE: 1918 -4492.93 -93.638 -87.1377 -93.638 -4483.07 3.3008 -87.1377 3.3008 -4164.5 GPRESSURE: 1918 -4487.19 -94.1321 -89.1146 -91.9456 -4480.78 0.186 -89.5419 6.49591 -4162.18 ENERGY: 1918 2562.2921 3605.3763 5580.0076 9.6061 -90188.4568 2123.9825 0.0000 0.0000 0.0000 -76307.1922 0.0000 -76307.1922 -76307.1922 0.0000 -4380.1645 -4376.7175 329585.6008 -4380.1645 -4376.7175 PRESSURE: 1919 -4500.13 -97.2184 -87.458 -97.2184 -4492.5 0.239434 -87.458 0.239434 -4165.57 GPRESSURE: 1919 -4492.46 -97.6195 -91.9535 -95.2 -4487.36 -0.698501 -90.978 5.38717 -4154.77 ENERGY: 1919 2566.3467 3605.7692 5579.8898 9.8865 -90192.4383 2123.5029 0.0000 0.0000 0.0000 -76307.0433 0.0000 -76307.0433 -76307.0433 0.0000 -4386.0654 -4378.1964 329585.6008 -4386.0654 -4378.1964 LINE MINIMIZER BRACKET: DX 0.000414246 0.000828492 DU -1.85245 0.148909 DUDX -5965.08 -2929.33 3165.52 PRESSURE: 1920 -4495.94 -95.2991 -87.2923 -95.2991 -4487.25 1.86688 -87.2923 1.86688 -4164.68 GPRESSURE: 1920 -4489.6 -95.7557 -90.4619 -93.4591 -4483.91 -0.230094 -90.2284 5.97002 -4158.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 2563.7521 3605.4324 5579.9423 9.7280 -90190.3322 2123.7186 0.0000 0.0000 0.0000 -76307.7587 0.0000 -76307.7587 -76307.7587 0.0000 -4382.6236 -4377.3879 329585.6008 -4382.6236 -4377.3879 LINE MINIMIZER BRACKET: DX 0.000390298 0.000438194 DU -0.566529 0.715438 DUDX -2929.33 -62.5079 3165.52 PRESSURE: 1921 -4496.33 -95.481 -87.3197 -95.481 -4487.72 1.7025 -87.3197 1.7025 -4164.75 GPRESSURE: 1921 -4489.88 -95.9331 -90.6223 -93.6245 -4484.23 -0.279048 -90.3155 5.91088 -4158.28 ENERGY: 1921 2563.9660 3605.4531 5579.9361 9.7429 -90190.5402 2123.6932 0.0000 0.0000 0.0000 -76307.7490 0.0000 -76307.7490 -76307.7490 0.0000 -4382.9322 -4377.4632 329585.6008 -4382.9322 -4377.4632 LINE MINIMIZER BRACKET: DX 0.000390298 4.38194e-05 DU -0.566529 0.0097774 DUDX -2929.33 -62.5079 259.907 PRESSURE: 1922 -4495.98 -95.3216 -87.2933 -95.3216 -4487.31 1.84967 -87.2933 1.84967 -4164.68 GPRESSURE: 1922 -4489.63 -95.778 -90.4774 -93.4799 -4483.95 -0.234445 -90.2359 5.96401 -4158.61 ENERGY: 1922 2563.7750 3605.4345 5579.9416 9.7297 -90190.3546 2123.7158 0.0000 0.0000 0.0000 -76307.7580 0.0000 -76307.7580 -76307.7580 0.0000 -4382.6566 -4377.3956 329585.6008 -4382.6566 -4377.3956 LINE MINIMIZER BRACKET: DX 0.000390298 4.79463e-06 DU -0.566529 0.000726277 DUDX -2929.33 -62.5079 -27.2404 PRESSURE: 1923 -4495.94 -95.2991 -87.2923 -95.2991 -4487.25 1.86688 -87.2923 1.86688 -4164.68 GPRESSURE: 1923 -4489.6 -95.7557 -90.4619 -93.4591 -4483.91 -0.230094 -90.2284 5.97002 -4158.66 ENERGY: 1923 2563.7521 3605.4324 5579.9423 9.7280 -90190.3322 2123.7186 0.0000 0.0000 0.0000 -76307.7587 0.0000 -76307.7587 -76307.7587 0.0000 -4382.6236 -4377.3879 329585.6008 -4382.6236 -4377.3879 LINE MINIMIZER REDUCING GRADIENT FROM 8181.86 TO 8.18186 PRESSURE: 1924 -4489.71 -92.2987 -86.755 -92.2987 -4481.97 1.70424 -86.755 1.70424 -4161.7 GPRESSURE: 1924 -4485.95 -91.4872 -88.5808 -89.6989 -4481.25 0.647469 -88.2788 6.54355 -4158.54 ENERGY: 1924 2563.1279 3604.3834 5579.8324 9.7523 -90190.8854 2123.1908 0.0000 0.0000 0.0000 -76310.5987 0.0000 -76310.5987 -76310.5987 0.0000 -4377.7931 -4375.2483 329585.6008 -4377.7931 -4375.2483 PRESSURE: 1925 -4484.1 -89.404 -86.1981 -89.404 -4477.4 1.49078 -86.1981 1.49078 -4159.32 GPRESSURE: 1925 -4482.4 -87.3179 -86.664 -86.0349 -4478.79 1.49239 -86.3002 7.09477 -4158.49 ENERGY: 1925 2563.4129 3603.6040 5579.7342 9.7823 -90191.4830 2122.7256 0.0000 0.0000 0.0000 -76312.2239 0.0000 -76312.2239 -76312.2239 0.0000 -4373.6077 -4373.2257 329585.6008 -4373.6077 -4373.2257 PRESSURE: 1926 -4474.97 -83.4479 -85.1419 -83.4479 -4469.92 1.13871 -85.1419 1.13871 -4156.4 GPRESSURE: 1926 -4475.74 -78.7824 -82.8522 -78.5253 -4473.98 3.32346 -82.3544 8.33848 -4158.64 ENERGY: 1926 2566.7110 3602.8548 5579.5727 9.8595 -90192.7509 2121.9890 0.0000 0.0000 0.0000 -76311.7639 0.0000 -76311.7639 -76311.7639 0.0000 -4367.0953 -4369.4552 329585.6008 -4367.0953 -4369.4552 LINE MINIMIZER BRACKET: DX 0.00042669 0.000853381 DU -1.62521 0.460009 DUDX -5259.87 -2335.6 3525.29 PRESSURE: 1927 -4480.07 -86.9261 -85.7941 -86.9261 -4474.06 1.38536 -85.7941 1.38536 -4157.82 GPRESSURE: 1927 -4479.63 -83.7979 -85.1469 -82.9271 -4476.78 2.26401 -84.7268 7.62438 -4158.49 ENERGY: 1927 2564.3140 3603.1694 5579.6629 9.8109 -90191.9754 2122.3949 0.0000 0.0000 0.0000 -76312.6233 0.0000 -76312.6233 -76312.6233 0.0000 -4370.6507 -4371.6367 329585.6008 -4370.6507 -4371.6367 LINE MINIMIZER BRACKET: DX 0.000346679 0.000506702 DU -0.399392 0.8594 DUDX -2335.6 43.1095 3525.29 PRESSURE: 1928 -4480.44 -87.1717 -85.8293 -87.1717 -4474.37 1.40805 -85.8293 1.40805 -4157.95 GPRESSURE: 1928 -4479.89 -84.1485 -85.2948 -83.2355 -4476.97 2.19779 -84.8787 7.58371 -4158.49 ENERGY: 1928 2564.1968 3603.2049 5579.6697 9.8079 -90191.9188 2122.4260 0.0000 0.0000 0.0000 -76312.6134 0.0000 -76312.6134 -76312.6134 0.0000 -4370.9202 -4371.7853 329585.6008 -4370.9202 -4371.7853 LINE MINIMIZER BRACKET: DX 3.46679e-05 0.000506702 DU -0.00989675 0.8594 DUDX -194.831 43.1095 3525.29 PRESSURE: 1929 -4480.11 -86.9502 -85.7922 -86.9502 -4474.09 1.38981 -85.7922 1.38981 -4157.83 GPRESSURE: 1929 -4479.66 -83.8326 -85.1563 -82.9575 -4476.8 2.25998 -84.7371 7.62222 -4158.49 ENERGY: 1929 2564.3020 3603.1729 5579.6636 9.8106 -90191.9700 2122.3979 0.0000 0.0000 0.0000 -76312.6229 0.0000 -76312.6229 -76312.6229 0.0000 -4370.6776 -4371.6517 329585.6008 -4370.6776 -4371.6517 LINE MINIMIZER BRACKET: DX 3.46679e-06 0.000506702 DU -0.000418881 0.8594 DUDX 19.32 43.1095 3525.29 PRESSURE: 1930 -4480.07 -86.9261 -85.7941 -86.9261 -4474.06 1.38536 -85.7941 1.38536 -4157.82 GPRESSURE: 1930 -4479.63 -83.7979 -85.1469 -82.9271 -4476.78 2.26401 -84.7268 7.62438 -4158.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 2564.3140 3603.1694 5579.6629 9.8109 -90191.9754 2122.3949 0.0000 0.0000 0.0000 -76312.6233 0.0000 -76312.6233 -76312.6233 0.0000 -4370.6507 -4371.6367 329585.6008 -4370.6507 -4371.6367 LINE MINIMIZER REDUCING GRADIENT FROM 8407.38 TO 8.40738 PRESSURE: 1931 -4484.95 -89.1938 -87.9109 -89.1938 -4475.8 0.390939 -87.9109 0.390939 -4160.38 GPRESSURE: 1931 -4485.96 -86.2673 -86.4866 -85.8619 -4479.81 0.660751 -85.9074 6.23768 -4161.71 ENERGY: 1931 2563.1024 3602.8228 5579.6035 9.7143 -90192.7568 2122.1059 0.0000 0.0000 0.0000 -76315.4079 0.0000 -76315.4079 -76315.4079 0.0000 -4373.7098 -4375.8267 329585.6008 -4373.7098 -4375.8267 PRESSURE: 1932 -4490.38 -91.3794 -90.0208 -91.3794 -4478.05 -0.65337 -90.0208 -0.65337 -4163.48 GPRESSURE: 1932 -4492.32 -88.648 -87.8104 -88.7076 -4482.84 -0.966985 -87.0683 4.8305 -4164.93 ENERGY: 1932 2562.9335 3602.7557 5579.5612 9.6357 -90193.4631 2121.8823 0.0000 0.0000 0.0000 -76316.6947 0.0000 -76316.6947 -76316.6947 0.0000 -4377.3063 -4380.0271 329585.6008 -4377.3063 -4380.0271 PRESSURE: 1933 -4503.31 -95.7781 -94.2183 -95.7781 -4484.55 -2.64547 -94.2183 -2.64547 -4171.55 GPRESSURE: 1933 -4505.48 -93.4305 -90.4152 -94.4342 -4489.32 -4.06446 -89.3282 2.19451 -4171.65 ENERGY: 1933 2565.7218 3603.4615 5579.5282 9.5327 -90194.9593 2121.6369 0.0000 0.0000 0.0000 -76315.0783 0.0000 -76315.0783 -76315.0783 0.0000 -4386.4693 -4388.8179 329585.6008 -4386.4693 -4388.8179 LINE MINIMIZER BRACKET: DX 0.000408307 0.000816614 DU -1.28687 1.61646 DUDX -4950.71 -1491.98 5438.74 PRESSURE: 1934 -4492.88 -92.3801 -90.9349 -92.3801 -4479.19 -1.06131 -90.9349 -1.06131 -4164.97 GPRESSURE: 1934 -4495.05 -89.731 -88.3845 -89.9917 -4484.15 -1.61743 -87.5688 4.27366 -4166.31 ENERGY: 1934 2563.1810 3602.8128 5579.5484 9.6075 -90193.7406 2121.8066 0.0000 0.0000 0.0000 -76316.7843 0.0000 -76316.7843 -76316.7843 0.0000 -4379.0133 -4381.8335 329585.6008 -4379.0133 -4381.8335 LINE MINIMIZER BRACKET: DX 0.000175485 0.000641129 DU -0.0895444 1.70601 DUDX -1491.98 -4.11857 5438.74 LINE MINIMIZER REDUCING GRADIENT FROM 7791.83 TO 7.79183 PRESSURE: 1935 -4491.59 -89.1309 -88.7511 -89.1309 -4482.13 1.62001 -88.7511 1.62001 -4165.22 GPRESSURE: 1935 -4491.7 -88.108 -87.5631 -88.5675 -4484.56 0.35101 -86.6711 6.23883 -4163.93 ENERGY: 1935 2562.6159 3602.6847 5579.5010 9.4865 -90195.0876 2121.3079 0.0000 0.0000 0.0000 -76319.4917 0.0000 -76319.4917 -76319.4917 0.0000 -4379.6447 -4380.0620 329585.6008 -4379.6447 -4380.0620 PRESSURE: 1936 -4490.92 -85.841 -86.5239 -85.841 -4485.52 4.28357 -86.5239 4.28357 -4165.95 GPRESSURE: 1936 -4488.47 -86.4392 -86.6955 -87.1079 -4484.93 2.31158 -85.7205 8.2012 -4161.53 ENERGY: 1936 2562.8919 3602.7851 5579.4754 9.3890 -90196.3951 2120.8682 0.0000 0.0000 0.0000 -76320.9856 0.0000 -76320.9856 -76320.9856 0.0000 -4380.7930 -4378.3114 329585.6008 -4380.7930 -4378.3114 PRESSURE: 1937 -4491.38 -79.492 -82.0393 -79.492 -4494.09 9.61298 -82.0393 9.61298 -4169.27 GPRESSURE: 1937 -4482.35 -83.3388 -84.8971 -84.4082 -4486.01 6.26939 -83.7572 12.1674 -4157.08 ENERGY: 1937 2565.9691 3603.6708 5579.4888 9.2644 -90199.1284 2120.1706 0.0000 0.0000 0.0000 -76320.5646 0.0000 -76320.5646 -76320.5646 0.0000 -4384.9121 -4375.1475 329585.6008 -4384.9121 -4375.1475 LINE MINIMIZER BRACKET: DX 0.000417102 0.000834204 DU -1.49392 0.42093 DUDX -5004.42 -2214.9 3375.52 PRESSURE: 1938 -4490.76 -83.2284 -84.6833 -83.2284 -4488.79 6.46372 -84.6833 6.46372 -4166.97 GPRESSURE: 1938 -4485.87 -85.1495 -85.952 -85.978 -4485.39 3.92518 -84.9104 9.82215 -4159.63 ENERGY: 1938 2563.7384 3603.0356 5579.4705 9.3269 -90197.4835 2120.5545 0.0000 0.0000 0.0000 -76321.3575 0.0000 -76321.3575 -76321.3575 0.0000 -4382.1707 -4376.9641 329585.6008 -4382.1707 -4376.9641 LINE MINIMIZER BRACKET: DX 0.000339711 0.000494494 DU -0.371971 0.792901 DUDX -2214.9 59.8376 3375.52 PRESSURE: 1939 -4490.75 -83.4797 -84.8705 -83.4797 -4488.46 6.23767 -84.8705 6.23767 -4166.85 GPRESSURE: 1939 -4486.12 -85.2682 -86.0291 -86.081 -4485.36 3.75527 -84.9956 9.6523 -4159.82 ENERGY: 1939 2563.6287 3603.0038 5579.4704 9.3324 -90197.3781 2120.5841 0.0000 0.0000 0.0000 -76321.3588 0.0000 -76321.3588 -76321.3588 0.0000 -4382.0201 -4377.1007 329585.6008 -4382.0201 -4377.1007 LINE MINIMIZER BRACKET: DX 0.00030574 3.39711e-05 DU -0.37324 0.00126894 DUDX -2214.9 -167.78 59.8376 PRESSURE: 1940 -4490.76 -83.3732 -84.7889 -83.3732 -4488.59 6.33377 -84.7889 6.33377 -4166.91 GPRESSURE: 1940 -4486.02 -85.2158 -85.9922 -86.0354 -4485.37 3.82794 -84.9558 9.72567 -4159.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 2563.6729 3603.0166 5579.4704 9.3302 -90197.4242 2120.5719 0.0000 0.0000 0.0000 -76321.3622 0.0000 -76321.3622 -76321.3622 0.0000 -4382.0848 -4377.0483 329585.6008 -4382.0848 -4377.0483 LINE MINIMIZER BRACKET: DX 1.38926e-05 2.00785e-05 DU -0.00339933 0.00466827 DUDX -167.78 -74.7041 59.8376 PRESSURE: 1941 -4490.77 -83.3545 -84.7826 -83.3545 -4488.61 6.34763 -84.7826 6.34763 -4166.92 GPRESSURE: 1941 -4486.02 -85.2065 -85.9941 -86.0275 -4485.37 3.83788 -84.9566 9.73555 -4159.74 ENERGY: 1941 2563.6807 3603.0189 5579.4704 9.3298 -90197.4351 2120.5698 0.0000 0.0000 0.0000 -76321.3655 0.0000 -76321.3655 -76321.3655 0.0000 -4382.0994 -4377.0425 329585.6008 -4382.0994 -4377.0425 LINE MINIMIZER BRACKET: DX 2.44128e-06 1.76372e-05 DU -0.00325392 0.00792218 DUDX -74.7041 -58.3542 59.8376 PRESSURE: 1942 -4490.75 -83.3417 -84.7675 -83.3417 -4488.63 6.35873 -84.7675 6.35873 -4166.92 GPRESSURE: 1942 -4485.99 -85.2004 -85.9846 -86.0226 -4485.37 3.84612 -84.9467 9.74336 -4159.73 ENERGY: 1942 2563.6864 3603.0205 5579.4704 9.3295 -90197.4343 2120.5683 0.0000 0.0000 0.0000 -76321.3591 0.0000 -76321.3591 -76321.3591 0.0000 -4382.0999 -4377.0281 329585.6008 -4382.0999 -4377.0281 LINE MINIMIZER BRACKET: DX 2.44128e-06 1.76372e-06 DU -0.00325392 0.00632245 DUDX -74.7041 -58.3542 -46.5232 PRESSURE: 1943 -4490.77 -83.3545 -84.7826 -83.3545 -4488.61 6.34763 -84.7826 6.34763 -4166.92 GPRESSURE: 1943 -4486.02 -85.2065 -85.9941 -86.0275 -4485.37 3.83788 -84.9566 9.73555 -4159.74 ENERGY: 1943 2563.6807 3603.0189 5579.4704 9.3298 -90197.4351 2120.5698 0.0000 0.0000 0.0000 -76321.3655 0.0000 -76321.3655 -76321.3655 0.0000 -4382.0994 -4377.0425 329585.6008 -4382.0994 -4377.0425 LINE MINIMIZER REDUCING GRADIENT FROM 7357.62 TO 7.35762 PRESSURE: 1944 -4497.86 -84.8473 -85.2331 -84.8473 -4495.83 4.80811 -85.2331 4.80811 -4174.72 GPRESSURE: 1944 -4491.84 -86.6905 -86.6635 -88.3101 -4489.92 3.61534 -85.6705 7.7786 -4166.69 ENERGY: 1944 2563.4530 3603.2746 5579.3775 9.3093 -90199.5578 2120.1426 0.0000 0.0000 0.0000 -76324.0008 0.0000 -76324.0008 -76324.0008 0.0000 -4389.4728 -4382.8158 329585.6008 -4389.4728 -4382.8158 PRESSURE: 1945 -4505.43 -86.2879 -85.7348 -86.2879 -4503.57 3.28372 -85.7348 3.28372 -4182.94 GPRESSURE: 1945 -4497.67 -88.124 -87.3735 -90.5416 -4494.52 3.42721 -86.4296 5.86357 -4173.58 ENERGY: 1945 2563.9309 3603.7548 5579.2971 9.2975 -90201.6393 2119.7698 0.0000 0.0000 0.0000 -76325.5892 0.0000 -76325.5892 -76325.5892 0.0000 -4397.3111 -4388.5900 329585.6008 -4397.3111 -4388.5900 PRESSURE: 1946 -4522.04 -89.1268 -86.7097 -89.1268 -4520.48 0.122098 -86.7097 0.122098 -4200.95 GPRESSURE: 1946 -4509.38 -90.9626 -88.7497 -94.985 -4503.75 3.00016 -87.8944 1.99891 -4187.54 ENERGY: 1946 2567.0060 3605.3888 5579.1738 9.3003 -90205.7704 2119.1918 0.0000 0.0000 0.0000 -76325.7098 0.0000 -76325.7098 -76325.7098 0.0000 -4414.4872 -4400.2217 329585.6008 -4414.4872 -4400.2217 PRESSURE: 1947 -4561.82 -94.7124 -88.6603 -94.7124 -4560.72 -6.40746 -88.6603 -6.40746 -4243.51 GPRESSURE: 1947 -4533.72 -96.6515 -91.4469 -103.869 -4522.99 2.18003 -90.6976 -5.63937 -4216.36 ENERGY: 1947 2581.6654 3611.3498 5579.0772 9.4104 -90214.3663 2118.7375 0.0000 0.0000 0.0000 -76314.1261 0.0000 -76314.1261 -76314.1261 0.0000 -4455.3529 -4424.3575 329585.6008 -4455.3529 -4424.3575 LINE MINIMIZER BRACKET: DX 0.000840155 0.00168031 DU -0.120623 11.5837 DUDX -2623.05 2127.72 11701.5 PRESSURE: 1948 -4513.95 -87.7887 -86.2228 -87.7887 -4512.33 1.58997 -86.2228 1.58997 -4192.2 GPRESSURE: 1948 -4503.82 -89.6212 -88.077 -92.8937 -4499.43 3.17873 -87.182 3.7846 -4180.93 ENERGY: 1948 2565.2135 3604.5117 5579.2253 9.2946 -90203.8119 2119.4344 0.0000 0.0000 0.0000 -76326.1323 0.0000 -76326.1323 -76326.1323 0.0000 -4406.1596 -4394.7261 329585.6008 -4406.1596 -4394.7261 LINE MINIMIZER BRACKET: DX 0.000446631 0.000393524 DU -0.543179 0.422556 DUDX -2623.05 -100.045 2127.72 PRESSURE: 1949 -4514.75 -87.9216 -86.2698 -87.9216 -4513.13 1.44279 -86.2698 1.44279 -4193.07 GPRESSURE: 1949 -4504.38 -89.7526 -88.1429 -93.1018 -4499.87 3.16051 -87.2515 3.60495 -4181.6 ENERGY: 1949 2565.3648 3604.5905 5579.2197 9.2949 -90204.0167 2119.4079 0.0000 0.0000 0.0000 -76326.1390 0.0000 -76326.1390 -76326.1390 0.0000 -4406.9828 -4395.2843 329585.6008 -4406.9828 -4395.2843 LINE MINIMIZER BRACKET: DX 3.93524e-05 0.000354171 DU -0.00663753 0.429194 DUDX -100.045 122.611 2127.72 PRESSURE: 1950 -4514.58 -87.8961 -86.2621 -87.8961 -4512.96 1.47415 -86.2621 1.47415 -4192.87 GPRESSURE: 1950 -4504.26 -89.7274 -88.1306 -93.0605 -4499.77 3.16498 -87.2391 3.64365 -4181.45 TIMING: 1950 CPU: 784.845, 0.386137/step Wall: 784.845, 0.386137/step, 0.219884 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950 2565.3325 3604.5737 5579.2209 9.2948 -90203.9678 2119.4134 0.0000 0.0000 0.0000 -76326.1325 0.0000 -76326.1325 -76326.1325 0.0000 -4406.8024 -4395.1600 329585.6008 -4406.8024 -4395.1600 LINE MINIMIZER BRACKET: DX 8.28246e-06 0.000354171 DU -0.00642441 0.429194 DUDX 75.7808 122.611 2127.72 PRESSURE: 1951 -4514.75 -87.9216 -86.2698 -87.9216 -4513.13 1.44279 -86.2698 1.44279 -4193.07 GPRESSURE: 1951 -4504.38 -89.7526 -88.1429 -93.1018 -4499.87 3.16051 -87.2515 3.60495 -4181.6 ENERGY: 1951 2565.3648 3604.5905 5579.2197 9.2949 -90204.0167 2119.4079 0.0000 0.0000 0.0000 -76326.1390 0.0000 -76326.1390 -76326.1390 0.0000 -4406.9828 -4395.2843 329585.6008 -4406.9828 -4395.2843 LINE MINIMIZER REDUCING GRADIENT FROM 7380.17 TO 7.38017 PRESSURE: 1952 -4506.24 -89.8704 -82.8403 -89.8704 -4515.12 1.51093 -82.8403 1.51093 -4191.47 GPRESSURE: 1952 -4498.96 -88.648 -82.6762 -93.757 -4502.94 3.41001 -82.3262 2.76753 -4182.33 ENERGY: 1952 2564.4147 3604.4293 5579.0787 9.3300 -90205.5905 2118.5296 0.0000 0.0000 0.0000 -76329.8083 0.0000 -76329.8083 -76329.8083 0.0000 -4404.2781 -4394.7434 329585.6008 -4404.2781 -4394.7434 PRESSURE: 1953 -4500.01 -91.7985 -79.3569 -91.7985 -4519.4 1.63238 -79.3569 1.63238 -4192.08 GPRESSURE: 1953 -4493.92 -87.5898 -77.1632 -94.4518 -4506.38 3.78263 -77.3326 2.07144 -4183.4 ENERGY: 1953 2566.8381 3605.1644 5578.9845 9.3950 -90207.2697 2117.8871 0.0000 0.0000 0.0000 -76329.0006 0.0000 -76329.0006 -76329.0006 0.0000 -4403.8308 -4394.5687 329585.6008 -4403.8308 -4394.5687 LINE MINIMIZER BRACKET: DX 0.000810738 0.000810738 DU -3.66937 0.807763 DUDX -7380.17 -1785.45 3815.52 PRESSURE: 1954 -4504.02 -90.4887 -81.7493 -90.4887 -4516.3 1.55286 -81.7493 1.55286 -4191.52 GPRESSURE: 1954 -4497.33 -88.3002 -80.9347 -93.9741 -4504.06 3.52509 -80.7545 2.53791 -4182.72 ENERGY: 1954 2564.8247 3604.5677 5579.0434 9.3476 -90206.1693 2118.2973 0.0000 0.0000 0.0000 -76330.0886 0.0000 -76330.0886 -76330.0886 0.0000 -4403.9492 -4394.7053 329585.6008 -4403.9492 -4394.7053 LINE MINIMIZER BRACKET: DX 0.000260181 0.000550557 DU -0.280215 1.08798 DUDX -1785.45 11.0346 3815.52 PRESSURE: 1955 -4504.22 -90.4319 -81.8552 -90.4319 -4516.18 1.54961 -81.8552 1.54961 -4191.5 GPRESSURE: 1955 -4497.48 -88.3399 -81.106 -93.9567 -4503.95 3.51315 -80.908 2.56118 -4182.68 ENERGY: 1955 2564.7681 3604.5497 5579.0467 9.3457 -90206.1075 2118.3194 0.0000 0.0000 0.0000 -76330.0779 0.0000 -76330.0779 -76330.0779 0.0000 -4403.9676 -4394.7039 329585.6008 -4403.9676 -4394.7039 LINE MINIMIZER BRACKET: DX 2.60181e-05 0.000550557 DU -0.0106476 1.08798 DUDX -168.703 11.0346 3815.52 PRESSURE: 1956 -4504.04 -90.4808 -81.7602 -90.4808 -4516.29 1.55282 -81.7602 1.55282 -4191.53 GPRESSURE: 1956 -4497.35 -88.3017 -80.9518 -93.97 -4504.05 3.52415 -80.7704 2.54042 -4182.72 ENERGY: 1956 2564.8189 3604.5658 5579.0437 9.3474 -90206.1654 2118.2995 0.0000 0.0000 0.0000 -76330.0900 0.0000 -76330.0900 -76330.0900 0.0000 -4403.9536 -4394.7078 329585.6008 -4403.9536 -4394.7078 LINE MINIMIZER BRACKET: DX 2.34163e-05 2.60181e-06 DU -0.0120734 0.00142579 DUDX -168.703 -6.9412 11.0346 LINE MINIMIZER REDUCING GRADIENT FROM 7835.04 TO 7.83504 PRESSURE: 1957 -4509.13 -92.0385 -82.4781 -92.0385 -4515.85 3.16883 -82.4781 3.16883 -4189.21 GPRESSURE: 1957 -4504.76 -89.5953 -81.8936 -95.4658 -4506.34 3.6906 -81.9862 2.9134 -4182.08 ENERGY: 1957 2563.1853 3604.6634 5578.9754 9.3542 -90206.7833 2118.0762 0.0000 0.0000 0.0000 -76332.5289 0.0000 -76332.5289 -76332.5289 0.0000 -4404.7273 -4397.7284 329585.6008 -4404.7273 -4397.7284 PRESSURE: 1958 -4514.82 -93.7051 -83.1723 -93.7051 -4516.01 4.74631 -83.1723 4.74631 -4187.46 GPRESSURE: 1958 -4512.29 -90.9999 -82.8047 -97.0879 -4508.73 3.83658 -83.174 3.25829 -4181.52 ENERGY: 1958 2562.4653 3604.9690 5578.9181 9.3729 -90207.4322 2117.9109 0.0000 0.0000 0.0000 -76333.7961 0.0000 -76333.7961 -76333.7961 0.0000 -4406.0983 -4400.8484 329585.6008 -4406.0983 -4400.8484 PRESSURE: 1959 -4528.05 -97.006 -84.7083 -97.006 -4518.05 7.87044 -84.7083 7.87044 -4185.71 GPRESSURE: 1959 -4527.71 -93.8319 -84.7511 -100.343 -4513.7 4.1351 -85.6637 3.9541 -4180.68 ENERGY: 1959 2563.7663 3606.2046 5578.8367 9.4469 -90208.8006 2117.7578 0.0000 0.0000 0.0000 -76332.7884 0.0000 -76332.7884 -76332.7884 0.0000 -4410.6021 -4407.3658 329585.6008 -4410.6021 -4407.3658 LINE MINIMIZER BRACKET: DX 0.000390091 0.000780182 DU -1.26724 1.00772 DUDX -4789.34 -1741.38 4365.35 PRESSURE: 1960 -4518.37 -94.642 -83.6318 -94.642 -4516.35 5.65013 -83.6318 5.65013 -4186.74 GPRESSURE: 1960 -4516.67 -91.7975 -83.3838 -98.005 -4510.12 3.9229 -83.911 3.45843 -4181.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 2562.4647 3605.2384 5578.8902 9.3891 -90207.8157 2117.8425 0.0000 0.0000 0.0000 -76333.9907 0.0000 -76333.9907 -76333.9907 0.0000 -4407.1513 -4402.6837 329585.6008 -4407.1513 -4402.6837 LINE MINIMIZER BRACKET: DX 0.000223966 0.000556216 DU -0.194596 1.20232 DUDX -1741.38 10.2318 4365.35 PRESSURE: 1961 -4517.99 -94.5635 -83.5796 -94.5635 -4516.3 5.56444 -83.5796 5.56444 -4186.79 GPRESSURE: 1961 -4516.22 -91.7325 -83.3205 -97.9278 -4509.97 3.91881 -83.8307 3.44219 -4181.27 ENERGY: 1961 2562.4512 3605.2084 5578.8929 9.3873 -90207.7661 2117.8484 0.0000 0.0000 0.0000 -76333.9779 0.0000 -76333.9779 -76333.9779 0.0000 -4407.0245 -4402.4868 329585.6008 -4407.0245 -4402.4868 LINE MINIMIZER BRACKET: DX 2.23966e-05 0.000556216 DU -0.0128116 1.20232 DUDX -164.936 10.2318 4365.35 PRESSURE: 1962 -4518.33 -94.6328 -83.6266 -94.6328 -4516.34 5.64043 -83.6266 5.64043 -4186.74 GPRESSURE: 1962 -4516.63 -91.7896 -83.3774 -97.9962 -4510.1 3.92142 -83.9029 3.45555 -4181.26 ENERGY: 1962 2562.4633 3605.2354 5578.8905 9.3889 -90207.8120 2117.8430 0.0000 0.0000 0.0000 -76333.9909 0.0000 -76333.9909 -76333.9909 0.0000 -4407.1400 -4402.6655 329585.6008 -4407.1400 -4402.6655 LINE MINIMIZER BRACKET: DX 2.01569e-05 2.23966e-06 DU -0.0130083 0.000196668 DUDX -164.936 -7.2888 10.2318 LINE MINIMIZER REDUCING GRADIENT FROM 7365.66 TO 7.36566 PRESSURE: 1963 -4512.18 -92.2531 -82.6272 -92.2531 -4512.56 4.78975 -82.6272 4.78975 -4185.25 GPRESSURE: 1963 -4511.39 -89.8301 -82.9233 -95.9916 -4507.76 3.13559 -83.481 2.21771 -4181.16 ENERGY: 1963 2561.7353 3605.0470 5578.7103 9.4114 -90208.6710 2117.2642 0.0000 0.0000 0.0000 -76336.5028 0.0000 -76336.5028 -76336.5028 0.0000 -4403.3328 -4400.1030 329585.6008 -4403.3328 -4400.1030 PRESSURE: 1964 -4506.49 -89.8463 -81.534 -89.8463 -4509.23 4.04269 -81.534 4.04269 -4184.2 GPRESSURE: 1964 -4506.14 -87.8548 -82.3749 -93.9784 -4505.39 2.45911 -82.9608 1.09251 -4181.05 ENERGY: 1964 2561.6190 3605.0564 5578.5456 9.4528 -90209.4883 2116.7407 0.0000 0.0000 0.0000 -76338.0737 0.0000 -76338.0737 -76338.0737 0.0000 -4399.9744 -4397.5251 329585.6008 -4399.9744 -4397.5251 PRESSURE: 1965 -4496.8 -85.047 -79.4329 -85.047 -4504.25 2.35904 -79.4329 2.35904 -4183.73 GPRESSURE: 1965 -4495.9 -83.9773 -81.3756 -90.0213 -4500.93 0.937736 -81.9968 -1.32316 -4181.1 ENERGY: 1965 2563.2223 3605.6689 5578.2628 9.5926 -90211.2763 2115.8630 0.0000 0.0000 0.0000 -76338.6668 0.0000 -76338.6668 -76338.6668 0.0000 -4394.9283 -4392.6468 329585.6008 -4394.9283 -4392.6468 PRESSURE: 1966 -4483.34 -75.4246 -75.2203 -75.4246 -4500.78 -1.1008 -75.2203 -1.1008 -4188.47 GPRESSURE: 1966 -4475.71 -76.4318 -79.3552 -82.3268 -4492.87 -2.11269 -80.0158 -6.14768 -4181.41 ENERGY: 1966 2573.7889 3609.2718 5577.8867 10.1005 -90214.9251 2114.8085 0.0000 0.0000 0.0000 -76329.0687 0.0000 -76329.0687 -76329.0687 0.0000 -4390.8611 -4383.3298 329585.6008 -4390.8611 -4383.3298 LINE MINIMIZER BRACKET: DX 0.000790728 0.00158146 DU -0.59308 9.59806 DUDX -2894.58 1589.97 10618.6 PRESSURE: 1967 -4499.87 -86.6835 -80.126 -86.6835 -4505.74 2.94071 -80.126 2.94071 -4183.63 GPRESSURE: 1967 -4499.37 -85.2928 -81.6948 -91.3649 -4502.45 1.46235 -82.3084 -0.49877 -4181.03 ENERGY: 1967 2562.4030 3605.3720 5578.3518 9.5366 -90210.6638 2116.1356 0.0000 0.0000 0.0000 -76338.8648 0.0000 -76338.8648 -76338.8648 0.0000 -4396.4141 -4394.2834 329585.6008 -4396.4141 -4394.2834 LINE MINIMIZER BRACKET: DX 0.00052209 0.000268639 DU -0.791061 0.197981 DUDX -2894.58 64.6795 1589.97 PRESSURE: 1968 -4500.5 -87.0092 -80.2663 -87.0092 -4506.03 3.06883 -80.2663 3.06883 -4183.63 GPRESSURE: 1968 -4500.04 -85.5573 -81.7623 -91.6344 -4502.73 1.57984 -82.373 -0.322507 -4181.01 ENERGY: 1968 2562.2766 3605.3249 5578.3700 9.5267 -90210.5372 2116.1917 0.0000 0.0000 0.0000 -76338.8474 0.0000 -76338.8474 -76338.8474 0.0000 -4396.7206 -4394.5938 329585.6008 -4396.7206 -4394.5938 LINE MINIMIZER BRACKET: DX 5.2209e-05 0.000268639 DU -0.0173964 0.197981 DUDX -231.624 64.6795 1589.97 PRESSURE: 1969 -4499.93 -86.7139 -80.1367 -86.7139 -4505.76 2.95278 -80.1367 2.95278 -4183.63 GPRESSURE: 1969 -4499.44 -85.3172 -81.6981 -91.3896 -4502.47 1.47296 -82.311 -0.481957 -4181.02 ENERGY: 1969 2562.3899 3605.3671 5578.3536 9.5356 -90210.6478 2116.1412 0.0000 0.0000 0.0000 -76338.8604 0.0000 -76338.8604 -76338.8604 0.0000 -4396.4405 -4394.3105 329585.6008 -4396.4405 -4394.3105 LINE MINIMIZER BRACKET: DX 5.2209e-06 0.000268639 DU -0.00437501 0.197981 DUDX 35 64.6795 1589.97 PRESSURE: 1970 -4499.87 -86.6835 -80.126 -86.6835 -4505.74 2.94071 -80.126 2.94071 -4183.63 GPRESSURE: 1970 -4499.37 -85.2928 -81.6948 -91.3649 -4502.45 1.46235 -82.3084 -0.49877 -4181.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 2562.4030 3605.3720 5578.3518 9.5366 -90210.6638 2116.1356 0.0000 0.0000 0.0000 -76338.8648 0.0000 -76338.8648 -76338.8648 0.0000 -4396.4141 -4394.2834 329585.6008 -4396.4141 -4394.2834 LINE MINIMIZER REDUCING GRADIENT FROM 7085.09 TO 7.08509 PRESSURE: 1971 -4505.92 -92.6255 -81.4482 -92.6255 -4509.11 7.84142 -81.4482 7.84142 -4177.83 GPRESSURE: 1971 -4506.97 -89.4296 -82.3846 -95.4777 -4505.74 8.55099 -83.1035 6.76947 -4176.88 ENERGY: 1971 2563.0343 3605.0813 5578.1259 9.6295 -90213.8601 2115.5350 0.0000 0.0000 0.0000 -76342.4541 0.0000 -76342.4541 -76342.4541 0.0000 -4397.6202 -4396.5340 329585.6008 -4397.6202 -4396.5340 PRESSURE: 1972 -4514.15 -98.5738 -82.7612 -98.5738 -4514.63 12.7127 -82.7612 12.7127 -4173.89 GPRESSURE: 1972 -4514.96 -93.6691 -83.0799 -99.7036 -4509.4 15.6357 -83.9027 14.0318 -4172.88 ENERGY: 1972 2566.7197 3605.5874 5577.9447 9.7611 -90217.1288 2115.1401 0.0000 0.0000 0.0000 -76341.9757 0.0000 -76341.9757 -76341.9757 0.0000 -4400.8894 -4399.0802 329585.6008 -4400.8894 -4399.0802 LINE MINIMIZER BRACKET: DX 0.000785904 0.000785904 DU -3.58938 0.478392 DUDX -7085.09 -1906.68 3287.6 PRESSURE: 1973 -4508.78 -94.8913 -81.961 -94.8913 -4510.89 9.69471 -81.961 9.69471 -4176.12 GPRESSURE: 1973 -4509.95 -91.0346 -82.6595 -97.0805 -4507.03 11.239 -83.4202 9.52366 -4175.35 ENERGY: 1973 2564.0715 3605.1792 5578.0520 9.6748 -90215.0742 2115.3608 0.0000 0.0000 0.0000 -76342.7359 0.0000 -76342.7359 -76342.7359 0.0000 -4398.5976 -4397.4441 329585.6008 -4398.5976 -4397.4441 LINE MINIMIZER BRACKET: DX 0.000297859 0.000488044 DU -0.281812 0.760204 DUDX -1906.68 59.837 3287.6 PRESSURE: 1974 -4508.48 -94.6599 -81.9117 -94.6599 -4510.69 9.50581 -81.9117 9.50581 -4176.29 GPRESSURE: 1974 -4509.65 -90.8689 -82.6342 -96.914 -4506.89 10.9657 -83.3898 9.24501 -4175.52 ENERGY: 1974 2563.9480 3605.1643 5578.0591 9.6701 -90214.9544 2115.3768 0.0000 0.0000 0.0000 -76342.7362 0.0000 -76342.7362 -76342.7362 0.0000 -4398.4891 -4397.3538 329585.6008 -4398.4891 -4397.3538 LINE MINIMIZER BRACKET: DX 0.000268073 2.97859e-05 DU -0.282081 0.000268933 DUDX -1906.68 -136.898 59.837 PRESSURE: 1975 -4508.62 -94.7655 -81.9337 -94.7655 -4510.79 9.59419 -81.9337 9.59419 -4176.19 GPRESSURE: 1975 -4509.79 -90.9437 -82.6451 -96.9891 -4506.96 11.0938 -83.4031 9.37522 -4175.42 ENERGY: 1975 2564.0054 3605.1711 5578.0557 9.6723 -90215.0037 2115.3693 0.0000 0.0000 0.0000 -76342.7299 0.0000 -76342.7299 -76342.7299 0.0000 -4398.5315 -4397.3882 329585.6008 -4398.5315 -4397.3882 LINE MINIMIZER BRACKET: DX 0.000268073 1.39715e-05 DU -0.282081 0.00629708 DUDX -1906.68 -136.898 -44.5925 PRESSURE: 1976 -4508.48 -94.6599 -81.9117 -94.6599 -4510.69 9.50581 -81.9117 9.50581 -4176.29 GPRESSURE: 1976 -4509.65 -90.8689 -82.6342 -96.914 -4506.89 10.9657 -83.3898 9.24501 -4175.52 ENERGY: 1976 2563.9480 3605.1643 5578.0591 9.6701 -90214.9544 2115.3768 0.0000 0.0000 0.0000 -76342.7362 0.0000 -76342.7362 -76342.7362 0.0000 -4398.4891 -4397.3538 329585.6008 -4398.4891 -4397.3538 LINE MINIMIZER REDUCING GRADIENT FROM 6766.35 TO 6.76635 PRESSURE: 1977 -4505.66 -94.8796 -80.4613 -94.8796 -4506.55 8.30225 -80.4613 8.30225 -4176.33 GPRESSURE: 1977 -4508.41 -90.4211 -80.146 -96.2784 -4504.3 9.90507 -80.9651 8.35573 -4175.14 ENERGY: 1977 2563.2764 3604.4832 5578.0284 9.6284 -90215.3377 2114.9871 0.0000 0.0000 0.0000 -76344.9341 0.0000 -76344.9341 -76344.9341 0.0000 -4396.1786 -4395.9497 329585.6008 -4396.1786 -4395.9497 PRESSURE: 1978 -4503.17 -95.058 -78.9497 -95.058 -4502.76 7.1036 -78.9497 7.1036 -4176.85 GPRESSURE: 1978 -4507.08 -89.9474 -77.5932 -95.6242 -4501.66 8.85122 -78.4741 7.47332 -4174.85 ENERGY: 1978 2563.4149 3604.0255 5578.0067 9.5938 -90215.6551 2114.6445 0.0000 0.0000 0.0000 -76345.9696 0.0000 -76345.9696 -76345.9696 0.0000 -4394.2622 -4394.5320 329585.6008 -4394.2622 -4394.5320 PRESSURE: 1979 -4499.66 -95.3626 -76.0172 -95.3626 -4496.88 4.65132 -76.0172 4.65132 -4179.26 GPRESSURE: 1979 -4504.64 -89.0177 -72.5781 -94.3325 -4496.84 6.70236 -73.5687 5.67138 -4174.43 ENERGY: 1979 2566.1220 3603.7802 5577.9902 9.5456 -90216.3684 2114.1032 0.0000 0.0000 0.0000 -76344.8271 0.0000 -76344.8271 -76344.8271 0.0000 -4391.9317 -4391.9732 329585.6008 -4391.9317 -4391.9732 LINE MINIMIZER BRACKET: DX 0.000399209 0.000798419 DU -1.03552 1.14251 DUDX -4057.61 -1347.93 4076.1 PRESSURE: 1980 -4502.16 -95.1473 -78.2174 -95.1473 -4501.14 6.5017 -78.2174 6.5017 -4177.26 GPRESSURE: 1980 -4506.49 -89.7283 -76.3577 -95.3169 -4500.45 8.32115 -77.2668 7.0282 -4174.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 2563.7739 3603.8840 5577.9994 9.5796 -90215.8272 2114.4955 0.0000 0.0000 0.0000 -76346.0949 0.0000 -76346.0949 -76346.0949 0.0000 -4393.5233 -4393.8868 329585.6008 -4393.5233 -4393.8868 LINE MINIMIZER BRACKET: DX 0.00019364 0.000604779 DU -0.125306 1.26782 DUDX -1347.93 -33.0963 4076.1 PRESSURE: 1981 -4501.89 -95.1668 -77.9908 -95.1668 -4500.7 6.3057 -77.9908 6.3057 -4177.42 GPRESSURE: 1981 -4506.33 -89.652 -75.9725 -95.2131 -4500.12 8.14789 -76.89 6.88157 -4174.69 ENERGY: 1981 2563.9250 3603.8505 5577.9975 9.5754 -90215.9007 2114.4512 0.0000 0.0000 0.0000 -76346.1010 0.0000 -76346.1010 -76346.1010 0.0000 -4393.3384 -4393.7126 329585.6008 -4393.3384 -4393.7126 LINE MINIMIZER BRACKET: DX 6.04779e-05 0.000544301 DU -0.00601835 1.27384 DUDX -33.0963 377.648 4076.1 PRESSURE: 1982 -4502 -95.1638 -78.0747 -95.1638 -4500.88 6.3882 -78.0747 6.3882 -4177.35 GPRESSURE: 1982 -4506.39 -89.6872 -76.1187 -95.2591 -4500.26 8.22123 -77.0328 6.94458 -4174.7 ENERGY: 1982 2563.8630 3603.8631 5577.9983 9.5770 -90215.8726 2114.4686 0.0000 0.0000 0.0000 -76346.1026 0.0000 -76346.1026 -76346.1026 0.0000 -4393.4115 -4393.7829 329585.6008 -4393.4115 -4393.7829 LINE MINIMIZER BRACKET: DX 3.65454e-05 2.39325e-05 DU -0.00761813 0.00159978 DUDX -33.0963 215.153 377.648 PRESSURE: 1983 -4502.03 -95.161 -78.1121 -95.161 -4500.94 6.40679 -78.1121 6.40679 -4177.33 GPRESSURE: 1983 -4506.41 -89.6991 -76.1808 -95.2754 -4500.3 8.2366 -77.0932 6.9556 -4174.7 ENERGY: 1983 2563.8397 3603.8683 5577.9985 9.5777 -90215.8567 2114.4754 0.0000 0.0000 0.0000 -76346.0971 0.0000 -76346.0971 -76346.0971 0.0000 -4393.4343 -4393.8041 329585.6008 -4393.4343 -4393.8041 LINE MINIMIZER BRACKET: DX 9.28075e-06 2.39325e-05 DU -0.00546937 0.00159978 DUDX 152.123 215.153 377.648 PRESSURE: 1984 -4502 -95.1638 -78.0747 -95.1638 -4500.88 6.3882 -78.0747 6.3882 -4177.35 GPRESSURE: 1984 -4506.39 -89.6872 -76.1187 -95.2591 -4500.26 8.22123 -77.0328 6.94458 -4174.7 ENERGY: 1984 2563.8630 3603.8631 5577.9983 9.5770 -90215.8726 2114.4686 0.0000 0.0000 0.0000 -76346.1026 0.0000 -76346.1026 -76346.1026 0.0000 -4393.4115 -4393.7829 329585.6008 -4393.4115 -4393.7829 LINE MINIMIZER REDUCING GRADIENT FROM 6611.71 TO 6.61171 PRESSURE: 1985 -4501.51 -95.207 -78.8732 -95.207 -4500.33 6.83146 -78.8732 6.83146 -4175.79 GPRESSURE: 1985 -4506.95 -90.4678 -75.8058 -95.9434 -4501.85 8.17501 -76.9655 6.27451 -4174.81 ENERGY: 1985 2563.1272 3603.0251 5577.9793 9.4998 -90216.0130 2114.1430 0.0000 0.0000 0.0000 -76348.2386 0.0000 -76348.2386 -76348.2386 0.0000 -4392.5405 -4394.5367 329585.6008 -4392.5405 -4394.5367 PRESSURE: 1986 -4501.58 -95.2051 -79.6583 -95.2051 -4500.26 7.37593 -79.6583 7.37593 -4174.7 GPRESSURE: 1986 -4507.66 -91.2245 -75.4794 -96.6124 -4503.52 8.23835 -76.8839 5.71613 -4175.02 ENERGY: 1986 2562.8920 3602.3641 5577.9714 9.4362 -90216.2205 2113.8607 0.0000 0.0000 0.0000 -76349.6961 0.0000 -76349.6961 -76349.6961 0.0000 -4392.1836 -4395.3995 329585.6008 -4392.1836 -4395.3995 PRESSURE: 1987 -4503.15 -95.1999 -81.1485 -95.1999 -4501.58 8.38978 -81.1485 8.38978 -4173.85 GPRESSURE: 1987 -4509.24 -92.8176 -74.7538 -98.013 -4507.09 8.29966 -76.6437 4.53554 -4175.57 ENERGY: 1987 2563.9246 3601.5739 5577.9881 9.3503 -90216.7085 2113.4289 0.0000 0.0000 0.0000 -76350.4427 0.0000 -76350.4427 -76350.4427 0.0000 -4392.8594 -4397.3003 329585.6008 -4392.8594 -4397.3003 PRESSURE: 1988 -4511.89 -94.9774 -83.9498 -94.9774 -4509.68 10.3971 -83.9498 10.3971 -4177.22 GPRESSURE: 1988 -4513.03 -96.1192 -73.1229 -100.939 -4514.8 8.44147 -75.9503 2.2104 -4177.03 ENERGY: 1988 2572.0211 3602.1230 5578.1508 9.3418 -90217.8451 2113.1183 0.0000 0.0000 0.0000 -76343.0902 0.0000 -76343.0902 -76343.0902 0.0000 -4399.5950 -4401.6173 329585.6008 -4399.5950 -4401.6173 LINE MINIMIZER BRACKET: DX 0.000771735 0.00154347 DU -0.746678 7.35255 DUDX -2836.55 950.489 8575.41 PRESSURE: 1989 -4502.58 -95.236 -80.8249 -95.236 -4501.07 8.15494 -80.8249 8.15494 -4173.95 GPRESSURE: 1989 -4508.82 -92.451 -74.9782 -97.691 -4506.18 8.29987 -76.7487 4.84184 -4175.47 ENERGY: 1989 2563.4818 3601.7036 5577.9799 9.3665 -90216.5901 2113.5192 0.0000 0.0000 0.0000 -76350.5391 0.0000 -76350.5391 -76350.5391 0.0000 -4392.5331 -4396.8216 329585.6008 -4392.5331 -4396.8216 LINE MINIMIZER BRACKET: DX 0.000580516 0.000191219 DU -0.843076 0.0963979 DUDX -2836.55 10.5506 950.489 PRESSURE: 1990 -4502.41 -95.2393 -80.7196 -95.2393 -4500.95 8.07936 -80.7196 8.07936 -4173.99 GPRESSURE: 1990 -4508.68 -92.3329 -75.0405 -97.5872 -4505.91 8.29394 -76.7733 4.93077 -4175.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 2563.3718 3601.7516 5577.9779 9.3721 -90216.5508 2113.5488 0.0000 0.0000 0.0000 -76350.5286 0.0000 -76350.5286 -76350.5286 0.0000 -4392.4512 -4396.6725 329585.6008 -4392.4512 -4396.6725 LINE MINIMIZER BRACKET: DX 5.80516e-05 0.000191219 DU -0.010508 0.0963979 DUDX -274.536 10.5506 950.489 PRESSURE: 1991 -4502.56 -95.2377 -80.8159 -95.2377 -4501.07 8.14747 -80.8159 8.14747 -4173.96 GPRESSURE: 1991 -4508.81 -92.4406 -74.9851 -97.6822 -4506.16 8.29904 -76.7526 4.851 -4175.47 ENERGY: 1991 2563.4703 3601.7082 5577.9797 9.3670 -90216.5895 2113.5221 0.0000 0.0000 0.0000 -76350.5422 0.0000 -76350.5422 -76350.5422 0.0000 -4392.5284 -4396.8108 329585.6008 -4392.5284 -4396.8108 LINE MINIMIZER BRACKET: DX 5.22464e-05 5.80516e-06 DU -0.0135658 0.00305783 DUDX -274.536 -17.96 10.5506 PRESSURE: 1992 -4502.56 -95.237 -80.8176 -95.237 -4501.07 8.14936 -80.8176 8.14936 -4173.96 GPRESSURE: 1992 -4508.81 -92.4411 -74.9853 -97.6825 -4506.16 8.3004 -76.7532 4.85128 -4175.47 ENERGY: 1992 2563.4714 3601.7077 5577.9797 9.3670 -90216.5902 2113.5218 0.0000 0.0000 0.0000 -76350.5425 0.0000 -76350.5425 -76350.5425 0.0000 -4392.5296 -4396.8127 329585.6008 -4392.5296 -4396.8127 LINE MINIMIZER BRACKET: DX 5.80516e-07 5.22464e-06 DU -0.000319616 0.00337745 DUDX -17.96 -15.1064 10.5506 PRESSURE: 1993 -4502.56 -95.2367 -80.8188 -95.2367 -4501.07 8.14863 -80.8188 8.14863 -4173.96 GPRESSURE: 1993 -4508.81 -92.4419 -74.985 -97.6831 -4506.16 8.29913 -76.7531 4.84893 -4175.47 ENERGY: 1993 2563.4725 3601.7073 5577.9797 9.3669 -90216.5894 2113.5216 0.0000 0.0000 0.0000 -76350.5414 0.0000 -76350.5414 -76350.5414 0.0000 -4392.5290 -4396.8125 329585.6008 -4392.5290 -4396.8125 LINE MINIMIZER BRACKET: DX 5.80516e-07 5.22464e-07 DU -0.000319616 0.00114482 DUDX -17.96 -15.1064 -12.5429 PRESSURE: 1994 -4502.56 -95.237 -80.8176 -95.237 -4501.07 8.14936 -80.8176 8.14936 -4173.96 GPRESSURE: 1994 -4508.81 -92.4411 -74.9853 -97.6825 -4506.16 8.3004 -76.7532 4.85128 -4175.47 ENERGY: 1994 2563.4714 3601.7077 5577.9797 9.3670 -90216.5902 2113.5218 0.0000 0.0000 0.0000 -76350.5425 0.0000 -76350.5425 -76350.5425 0.0000 -4392.5296 -4396.8127 329585.6008 -4392.5296 -4396.8127 LINE MINIMIZER REDUCING GRADIENT FROM 7134.09 TO 7.13409 PRESSURE: 1995 -4507.05 -93.264 -77.9955 -93.264 -4508.64 5.9811 -77.9955 5.9811 -4178.83 GPRESSURE: 1995 -4510.05 -90.8067 -72.285 -95.7121 -4509.56 7.16053 -74.5056 3.20479 -4179.86 ENERGY: 1995 2563.8689 3600.7812 5577.8731 9.3474 -90218.9761 2112.9296 0.0000 0.0000 0.0000 -76354.1759 0.0000 -76354.1759 -76354.1759 0.0000 -4398.1706 -4399.8229 329585.6008 -4398.1706 -4399.8229 PRESSURE: 1996 -4513.37 -91.2365 -75.1372 -91.2365 -4517.97 3.73226 -75.1372 3.73226 -4185.51 GPRESSURE: 1996 -4511.39 -89.1969 -69.5427 -93.7733 -4513.02 5.97633 -72.1968 1.50943 -4184.44 ENERGY: 1996 2566.8196 3600.4982 5577.8047 9.3807 -90221.3461 2112.5306 0.0000 0.0000 0.0000 -76354.3122 0.0000 -76354.3122 -76354.3122 0.0000 -4405.6166 -4402.9495 329585.6008 -4405.6166 -4402.9495 PRESSURE: 1997 -4532.15 -87.1428 -69.4563 -87.1428 -4542.71 -1.05294 -69.4563 -1.05294 -4204.77 GPRESSURE: 1997 -4515.05 -86.2186 -64.0714 -90.1332 -4520.88 3.38352 -67.5876 -2.09663 -4194.68 ENERGY: 1997 2580.4038 3601.8625 5577.7813 9.6056 -90226.5867 2112.3399 0.0000 0.0000 0.0000 -76344.5937 0.0000 -76344.5937 -76344.5937 0.0000 -4426.5447 -4410.2046 329585.6008 -4426.5447 -4410.2046 LINE MINIMIZER BRACKET: DX 0.00074422 0.00148844 DU -0.136387 9.71851 DUDX -2573.7 1999.33 11202.6 PRESSURE: 1998 -4510.25 -92.1849 -76.4298 -92.1849 -4513.41 4.80408 -76.4298 4.80408 -4182.21 GPRESSURE: 1998 -4510.77 -89.9416 -70.7846 -94.6705 -4511.36 6.55765 -73.2399 2.3291 -4182.3 ENERGY: 1998 2565.1510 3600.5480 5577.8313 9.3589 -90220.2377 2112.6890 0.0000 0.0000 0.0000 -76354.6596 0.0000 -76354.6596 -76354.6596 0.0000 -4401.9534 -4401.4734 329585.6008 -4401.9534 -4401.4734 LINE MINIMIZER BRACKET: DX 0.000403354 0.000340866 DU -0.483705 0.347319 DUDX -2573.7 -97.1335 1999.33 PRESSURE: 1999 -4510.55 -92.0813 -76.3089 -92.0813 -4513.84 4.70119 -76.3089 4.70119 -4182.54 GPRESSURE: 1999 -4510.83 -89.8582 -70.6699 -94.57 -4511.52 6.50394 -73.1437 2.25232 -4182.54 ENERGY: 1999 2565.2937 3600.5369 5577.8283 9.3606 -90220.3555 2112.6713 0.0000 0.0000 0.0000 -76354.6647 0.0000 -76354.6647 -76354.6647 0.0000 -4402.3108 -4401.6284 329585.6008 -4402.3108 -4401.6284 LINE MINIMIZER BRACKET: DX 3.40866e-05 0.000306779 DU -0.00515568 0.352475 DUDX -97.1335 112.284 1999.33 PRESSURE: 2000 -4510.48 -92.1034 -76.3327 -92.1034 -4513.74 4.71637 -76.3327 4.71637 -4182.47 GPRESSURE: 2000 -4510.81 -89.876 -70.6927 -94.5916 -4511.48 6.50866 -73.1623 2.26217 -4182.49 TIMING: 2000 CPU: 804.044, 0.38398/step Wall: 804.044, 0.38398/step, 0.213322 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 2565.2628 3600.5392 5577.8290 9.3602 -90220.3259 2112.6750 0.0000 0.0000 0.0000 -76354.6598 0.0000 -76354.6598 -76354.6598 0.0000 -4402.2291 -4401.5899 329585.6008 -4402.2291 -4401.5899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 LINE MINIMIZER BRACKET: DX 7.26156e-06 0.000306779 DU -0.00490276 0.352475 DUDX 67.6486 112.284 1999.33 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 2570.734 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -4510.55 -92.0813 -76.3089 -92.0813 -4513.84 4.70119 -76.3089 4.70119 -4182.54 GPRESSURE: 2001 -4510.83 -89.8582 -70.6699 -94.57 -4511.52 6.50394 -73.1437 2.25232 -4182.54 ENERGY: 2001 2565.2937 3600.5369 5577.8283 9.3606 -90220.3555 2112.6713 0.0000 0.0000 0.0000 -76354.6647 0.0000 -76354.6647 -76354.6647 0.0000 -4402.3108 -4401.6284 329585.6008 -4402.3108 -4401.6284 LINE MINIMIZER REDUCING GRADIENT FROM 7572.64 TO 7.57264 PRESSURE: 2002 -4523.75 -95.423 -73.4683 -95.423 -4523.52 5.07905 -73.4683 5.07905 -4196.75 GPRESSURE: 2002 -4516.89 -92.7454 -69.4051 -97.9757 -4513.23 7.5113 -71.9407 4.18758 -4187.9 ENERGY: 2002 2565.7219 3600.4692 5577.6533 9.4415 -90223.7892 2112.1889 0.0000 0.0000 0.0000 -76358.3144 0.0000 -76358.3144 -76358.3144 0.0000 -4414.6728 -4406.0072 329585.6008 -4414.6728 -4406.0072 PRESSURE: 2003 -4539.23 -98.9594 -70.5404 -98.9594 -4535.28 5.43798 -70.5404 5.43798 -4212.81 GPRESSURE: 2003 -4523.41 -95.9329 -68.0606 -101.678 -4515.22 8.53651 -70.6515 6.15362 -4193.45 ENERGY: 2003 2568.7581 3601.0313 5577.5150 9.5588 -90227.3785 2111.9203 0.0000 0.0000 0.0000 -76358.5949 0.0000 -76358.5949 -76358.5949 0.0000 -4429.1101 -4410.6913 329585.6008 -4429.1101 -4410.6913 PRESSURE: 2004 -4576.26 -105.906 -64.5728 -105.906 -4564.65 6.23391 -64.5728 6.23391 -4250.63 GPRESSURE: 2004 -4536.98 -102.474 -65.2744 -109.265 -4519.64 10.7672 -67.9561 10.2717 -4205.16 ENERGY: 2004 2582.6846 3604.0496 5577.3494 9.9041 -90234.7407 2112.0561 0.0000 0.0000 0.0000 -76348.6969 0.0000 -76348.6969 -76348.6969 0.0000 -4463.8470 -4420.5901 329585.6008 -4463.8470 -4420.5901 LINE MINIMIZER BRACKET: DX 0.000706455 0.00141291 DU -0.280496 9.89798 DUDX -2720.84 2150.69 11974.3 PRESSURE: 2005 -4532.42 -97.4538 -71.7833 -97.4538 -4530.04 5.29936 -71.7833 5.29936 -4205.79 GPRESSURE: 2005 -4520.6 -94.563 -68.6356 -100.09 -4514.33 8.10693 -71.2044 5.33392 -4191.07 ENERGY: 2005 2567.1581 3600.7172 5577.5689 9.5048 -90225.8349 2112.0071 0.0000 0.0000 0.0000 -76358.8787 0.0000 -76358.8787 -76358.8787 0.0000 -4422.7525 -4408.6664 329585.6008 -4422.7525 -4408.6664 LINE MINIMIZER BRACKET: DX 0.000408276 0.000298179 DU -0.564283 0.283787 DUDX -2720.84 91.7787 2150.69 PRESSURE: 2006 -4531.52 -97.2437 -71.9517 -97.2437 -4529.37 5.27948 -71.9517 5.27948 -4204.87 GPRESSURE: 2006 -4520.22 -94.3716 -68.7137 -99.8697 -4514.22 8.04896 -71.2788 5.22179 -4190.75 ENERGY: 2006 2566.9753 3600.6829 5577.5768 9.4980 -90225.6311 2112.0221 0.0000 0.0000 0.0000 -76358.8761 0.0000 -76358.8761 -76358.8761 0.0000 -4421.9171 -4408.3997 329585.6008 -4421.9171 -4408.3997 LINE MINIMIZER BRACKET: DX 4.08276e-05 0.000298179 DU -0.00257654 0.283787 DUDX -189.831 91.7787 2150.69 PRESSURE: 2007 -4532.14 -97.3909 -71.8305 -97.3909 -4529.85 5.28577 -71.8305 5.28577 -4205.52 GPRESSURE: 2007 -4520.48 -94.505 -68.6563 -100.024 -4514.3 8.08167 -71.2237 5.29303 -4190.97 ENERGY: 2007 2567.1031 3600.7068 5577.5712 9.5028 -90225.7728 2112.0115 0.0000 0.0000 0.0000 -76358.8775 0.0000 -76358.8775 -76358.8775 0.0000 -4422.5023 -4408.5857 329585.6008 -4422.5023 -4408.5857 LINE MINIMIZER BRACKET: DX 1.20963e-05 0.000298179 DU -0.00121136 0.283787 DUDX 8.341 91.7787 2150.69 PRESSURE: 2008 -4532.42 -97.4538 -71.7833 -97.4538 -4530.04 5.29936 -71.7833 5.29936 -4205.79 GPRESSURE: 2008 -4520.6 -94.563 -68.6356 -100.09 -4514.33 8.10693 -71.2044 5.33392 -4191.07 ENERGY: 2008 2567.1581 3600.7172 5577.5689 9.5048 -90225.8349 2112.0071 0.0000 0.0000 0.0000 -76358.8787 0.0000 -76358.8787 -76358.8787 0.0000 -4422.7525 -4408.6664 329585.6008 -4422.7525 -4408.6664 LINE MINIMIZER REDUCING GRADIENT FROM 8280.76 TO 8.28076 PRESSURE: 2009 -4537.84 -97.5834 -74.8866 -97.5834 -4532.11 3.76416 -74.8866 3.76416 -4207.22 GPRESSURE: 2009 -4522.74 -94.5356 -73.8764 -100.689 -4514.2 4.93087 -75.9897 3.53376 -4190.23 ENERGY: 2009 2566.1625 3600.3015 5577.3066 9.5176 -90227.5814 2111.4952 0.0000 0.0000 0.0000 -76362.7979 0.0000 -76362.7979 -76362.7979 0.0000 -4425.7242 -4409.0543 329585.6008 -4425.7242 -4409.0543 PRESSURE: 2010 -4545.5 -97.6572 -78.1188 -97.6572 -4536.39 2.20006 -78.1188 2.20006 -4210.71 GPRESSURE: 2010 -4525.15 -94.5562 -79.2356 -101.336 -4514.36 1.717 -80.8945 1.71581 -4189.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 2567.6522 3600.5149 5577.0769 9.5554 -90229.4894 2111.2078 0.0000 0.0000 0.0000 -76363.4822 0.0000 -76363.4822 -76363.4822 0.0000 -4430.8671 -4409.7061 329585.6008 -4430.8671 -4409.7061 PRESSURE: 2011 -4567.17 -98.0371 -84.3358 -98.0371 -4550.87 -0.687874 -84.3358 -0.687874 -4223.31 GPRESSURE: 2011 -4530.44 -95.1555 -89.7058 -103.221 -4514.77 -4.46624 -90.4362 -1.69082 -4188.53 ENERGY: 2011 2578.0952 3602.8255 5576.7161 9.7050 -90233.3484 2111.3408 0.0000 0.0000 0.0000 -76354.6658 0.0000 -76354.6658 -76354.6658 0.0000 -4447.1166 -4411.2473 329585.6008 -4447.1166 -4411.2473 LINE MINIMIZER BRACKET: DX 0.000669612 0.00133922 DU -0.684316 8.81642 DUDX -3367.1 1555.69 11454.5 PRESSURE: 2012 -4542.92 -97.6231 -77.1657 -97.6231 -4534.86 2.67027 -77.1657 2.67027 -4209.42 GPRESSURE: 2012 -4524.36 -94.528 -77.6386 -101.119 -4514.28 2.68168 -79.4369 2.26019 -4189.75 ENERGY: 2012 2566.9408 3600.3843 5577.1428 9.5413 -90228.8799 2111.2704 0.0000 0.0000 0.0000 -76363.6002 0.0000 -76363.6002 -76363.6002 0.0000 -4429.0671 -4409.4639 329585.6008 -4429.0671 -4409.4639 LINE MINIMIZER BRACKET: DX 0.000467546 0.000202066 DU -0.802294 0.117978 DUDX -3367.1 68.7518 1555.69 PRESSURE: 2013 -4542.36 -97.6009 -76.9477 -97.6009 -4534.56 2.76461 -76.9477 2.76461 -4209.18 GPRESSURE: 2013 -4524.19 -94.5096 -77.2731 -101.056 -4514.28 2.89239 -79.102 2.37272 -4189.82 ENERGY: 2013 2566.8085 3600.3623 5577.1584 9.5384 -90228.7567 2111.2879 0.0000 0.0000 0.0000 -76363.6012 0.0000 -76363.6012 -76363.6012 0.0000 -4428.6972 -4409.4288 329585.6008 -4428.6972 -4409.4288 LINE MINIMIZER BRACKET: DX 0.000420791 4.67546e-05 DU -0.803316 0.00102213 DUDX -3367.1 -275.127 68.7518 PRESSURE: 2014 -4542.61 -97.623 -77.0528 -97.623 -4534.67 2.72621 -77.0528 2.72621 -4209.28 GPRESSURE: 2014 -4524.26 -94.5299 -77.4459 -101.098 -4514.25 2.79944 -79.2614 2.32627 -4189.78 ENERGY: 2014 2566.8683 3600.3721 5577.1511 9.5398 -90228.8034 2111.2797 0.0000 0.0000 0.0000 -76363.5924 0.0000 -76363.5924 -76363.5924 0.0000 -4428.8552 -4409.4325 329585.6008 -4428.8552 -4409.4325 LINE MINIMIZER BRACKET: DX 0.000420791 2.16565e-05 DU -0.803316 0.00881203 DUDX -3367.1 -275.127 -115.875 PRESSURE: 2015 -4542.36 -97.6009 -76.9477 -97.6009 -4534.56 2.76461 -76.9477 2.76461 -4209.18 GPRESSURE: 2015 -4524.19 -94.5096 -77.2731 -101.056 -4514.28 2.89239 -79.102 2.37272 -4189.82 ENERGY: 2015 2566.8085 3600.3623 5577.1584 9.5384 -90228.7567 2111.2879 0.0000 0.0000 0.0000 -76363.6012 0.0000 -76363.6012 -76363.6012 0.0000 -4428.6972 -4409.4288 329585.6008 -4428.6972 -4409.4288 LINE MINIMIZER REDUCING GRADIENT FROM 8445.55 TO 8.44555 PRESSURE: 2016 -4540.35 -99.0294 -71.9411 -99.0294 -4531.77 9.07669 -71.9411 9.07669 -4208.03 GPRESSURE: 2016 -4528.06 -96.5404 -73.0528 -103.78 -4517.88 7.99704 -74.1055 7.83169 -4195.84 ENERGY: 2016 2564.5979 3600.1151 5576.8935 9.5209 -90230.2192 2111.4988 0.0000 0.0000 0.0000 -76367.5929 0.0000 -76367.5929 -76367.5929 0.0000 -4426.7174 -4413.9289 329585.6008 -4426.7174 -4413.9289 PRESSURE: 2017 -4540.2 -100.434 -66.8319 -100.434 -4530.96 15.3386 -66.8319 15.3386 -4208.81 GPRESSURE: 2017 -4531.85 -98.6264 -68.7462 -106.571 -4521.55 13.0816 -69.0317 13.2639 -4202.01 ENERGY: 2017 2564.8840 3600.5893 5576.6767 9.5551 -90231.6427 2111.9232 0.0000 0.0000 0.0000 -76368.0144 0.0000 -76368.0144 -76368.0144 0.0000 -4426.6550 -4418.4699 329585.6008 -4426.6550 -4418.4699 PRESSURE: 2018 -4546.65 -103.428 -56.5298 -103.428 -4535.98 27.6328 -56.5298 27.6328 -4216.44 GPRESSURE: 2018 -4540.36 -103.235 -60.089 -112.585 -4529.83 23.0609 -58.844 23.9617 -4215.09 ENERGY: 2018 2572.9651 3603.6998 5576.3886 9.7766 -90235.0334 2113.4494 0.0000 0.0000 0.0000 -76358.7540 0.0000 -76358.7540 -76358.7540 0.0000 -4433.0238 -4428.4256 329585.6008 -4433.0238 -4428.4256 LINE MINIMIZER BRACKET: DX 0.000669765 0.00133953 DU -0.421474 9.26044 DUDX -3341.83 1775.66 12081.1 PRESSURE: 2019 -4539.99 -99.8852 -68.6859 -99.8852 -4531.07 13.0261 -68.6859 13.0261 -4208.27 GPRESSURE: 2019 -4530.41 -97.8147 -70.2998 -105.503 -4520.23 11.1994 -70.8675 11.2546 -4199.69 ENERGY: 2019 2564.4875 3600.3303 5576.7511 9.5365 -90231.1111 2111.7411 0.0000 0.0000 0.0000 -76368.2646 0.0000 -76368.2646 -76368.2646 0.0000 -4426.4428 -4416.7772 329585.6008 -4426.4428 -4416.7772 LINE MINIMIZER BRACKET: DX 0.000422509 0.000247256 DU -0.671707 0.250233 DUDX -3341.83 -115.828 1775.66 PRESSURE: 2020 -4540.03 -99.9371 -68.5124 -99.9371 -4531.06 13.238 -68.5124 13.238 -4208.33 GPRESSURE: 2020 -4530.59 -97.8923 -70.1561 -105.606 -4520.38 11.3678 -70.6962 11.4352 -4199.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 2564.5118 3600.3518 5576.7434 9.5380 -90231.1828 2111.7580 0.0000 0.0000 0.0000 -76368.2798 0.0000 -76368.2798 -76368.2798 0.0000 -4426.4738 -4416.9680 329585.6008 -4426.4738 -4416.9680 LINE MINIMIZER BRACKET: DX 2.47256e-05 0.000222531 DU -0.015174 0.265407 DUDX -115.828 73.2904 1775.66 PRESSURE: 2021 -4540.02 -99.9302 -68.5272 -99.9302 -4531.06 13.2234 -68.5272 13.2234 -4208.32 GPRESSURE: 2021 -4530.56 -97.883 -70.1678 -105.594 -4520.36 11.3575 -70.7107 11.4237 -4199.92 ENERGY: 2021 2564.5092 3600.3496 5576.7442 9.5379 -90231.1730 2111.7563 0.0000 0.0000 0.0000 -76368.2759 0.0000 -76368.2759 -76368.2759 0.0000 -4426.4675 -4416.9460 329585.6008 -4426.4675 -4416.9460 LINE MINIMIZER BRACKET: DX 2.47256e-06 0.000222531 DU -0.00390441 0.265407 DUDX 54.3658 73.2904 1775.66 PRESSURE: 2022 -4540.03 -99.9371 -68.5124 -99.9371 -4531.06 13.238 -68.5124 13.238 -4208.33 GPRESSURE: 2022 -4530.59 -97.8923 -70.1561 -105.606 -4520.38 11.3678 -70.6962 11.4352 -4199.94 ENERGY: 2022 2564.5118 3600.3518 5576.7434 9.5380 -90231.1828 2111.7580 0.0000 0.0000 0.0000 -76368.2798 0.0000 -76368.2798 -76368.2798 0.0000 -4426.4738 -4416.9680 329585.6008 -4426.4738 -4416.9680 LINE MINIMIZER REDUCING GRADIENT FROM 6905.8 TO 6.9058 PRESSURE: 2023 -4532.26 -100.037 -71.4475 -100.037 -4531.59 11.3638 -71.4475 11.3638 -4205.37 GPRESSURE: 2023 -4529.93 -97.9946 -73.2851 -106.46 -4525.47 11.2862 -73.5362 11.6007 -4201.59 ENERGY: 2023 2563.5707 3600.9986 5576.5926 9.5685 -90233.8134 2111.5804 0.0000 0.0000 0.0000 -76371.5026 0.0000 -76371.5026 -76371.5026 0.0000 -4423.0735 -4418.9964 329585.6008 -4423.0735 -4418.9964 PRESSURE: 2024 -4526.49 -100.162 -74.3556 -100.162 -4534.06 9.35414 -74.3556 9.35414 -4204.07 GPRESSURE: 2024 -4529.66 -98.1982 -76.391 -107.415 -4530.91 11.1127 -76.3508 11.6682 -4203.43 ENERGY: 2024 2565.0948 3602.3026 5576.4864 9.6532 -90236.5918 2111.5821 0.0000 0.0000 0.0000 -76371.4727 0.0000 -76371.4727 -76371.4727 0.0000 -4421.5383 -4421.3340 329585.6008 -4421.5383 -4421.3340 LINE MINIMIZER BRACKET: DX 0.000714119 0.000714119 DU -3.22279 0.0298343 DUDX -6905.8 -2285.02 2346.14 PRESSURE: 2025 -4529.19 -100.091 -72.897 -100.091 -4532.57 10.4004 -72.897 10.4004 -4204.51 GPRESSURE: 2025 -4529.76 -98.0771 -74.8287 -106.911 -4528.1 11.2201 -74.9384 11.6577 -4202.45 ENERGY: 2025 2564.0108 3601.5568 5576.5349 9.6033 -90235.1588 2111.5584 0.0000 0.0000 0.0000 -76371.8946 0.0000 -76371.8946 -76371.8946 0.0000 -4422.0866 -4420.1055 329585.6008 -4422.0866 -4420.1055 LINE MINIMIZER BRACKET: DX 0.000350648 0.00036347 DU -0.392012 0.421846 DUDX -2285.02 -12.6429 2346.14 PRESSURE: 2026 -4528.9 -100.095 -73.045 -100.095 -4532.69 10.2844 -73.045 10.2844 -4204.41 GPRESSURE: 2026 -4529.75 -98.084 -74.9884 -106.959 -4528.38 11.1969 -75.082 11.6468 -4202.52 ENERGY: 2026 2564.0905 3601.6237 5576.5295 9.6077 -90235.2916 2111.5586 0.0000 0.0000 0.0000 -76371.8816 0.0000 -76371.8816 -76371.8816 0.0000 -4421.9998 -4420.2152 329585.6008 -4421.9998 -4420.2152 LINE MINIMIZER BRACKET: DX 0.000350648 3.6347e-05 DU -0.392012 0.0129831 DUDX -2285.02 -12.6429 223.099 PRESSURE: 2027 -4529.16 -100.096 -72.9079 -100.096 -4532.58 10.3885 -72.9079 10.3885 -4204.5 GPRESSURE: 2027 -4529.76 -98.0824 -74.8405 -106.921 -4528.13 11.2175 -74.9482 11.6565 -4202.46 ENERGY: 2027 2564.0185 3601.5634 5576.5343 9.6037 -90235.1725 2111.5584 0.0000 0.0000 0.0000 -76371.8941 0.0000 -76371.8941 -76371.8941 0.0000 -4422.0782 -4420.1172 329585.6008 -4422.0782 -4420.1172 LINE MINIMIZER BRACKET: DX 0.000350648 3.6347e-06 DU -0.392012 0.000504702 DUDX -2285.02 -12.6429 10.9544 PRESSURE: 2028 -4529.19 -100.092 -72.8996 -100.092 -4532.57 10.3988 -72.8996 10.3988 -4204.51 GPRESSURE: 2028 -4529.76 -98.0785 -74.8316 -106.913 -4528.11 11.2192 -74.941 11.6573 -4202.46 ENERGY: 2028 2564.0116 3601.5575 5576.5348 9.6033 -90235.1619 2111.5584 0.0000 0.0000 0.0000 -76371.8963 0.0000 -76371.8963 -76371.8963 0.0000 -4422.0878 -4420.1087 329585.6008 -4422.0878 -4420.1087 LINE MINIMIZER BRACKET: DX 3.6347e-07 3.27123e-06 DU -0.00171579 0.00222049 DUDX -12.6429 -10.2847 10.9544 PRESSURE: 2029 -4529.18 -100.092 -72.9009 -100.092 -4532.57 10.3979 -72.9009 10.3979 -4204.51 GPRESSURE: 2029 -4529.76 -98.0786 -74.833 -106.914 -4528.11 11.2192 -74.9423 11.6573 -4202.46 ENERGY: 2029 2564.0123 3601.5581 5576.5348 9.6034 -90235.1632 2111.5584 0.0000 0.0000 0.0000 -76371.8963 0.0000 -76371.8963 -76371.8963 0.0000 -4422.0871 -4420.1097 329585.6008 -4422.0871 -4420.1097 LINE MINIMIZER BRACKET: DX 3.27123e-07 2.94411e-06 DU -3.42799e-05 0.00225477 DUDX -10.2847 -8.1636 10.9544 PRESSURE: 2030 -4529.18 -100.093 -72.9025 -100.093 -4532.57 10.3977 -72.9025 10.3977 -4204.51 GPRESSURE: 2030 -4529.76 -98.0793 -74.8347 -106.915 -4528.11 11.2198 -74.9438 11.6579 -4202.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 2564.0129 3601.5586 5576.5347 9.6034 -90235.1638 2111.5584 0.0000 0.0000 0.0000 -76371.8958 0.0000 -76371.8958 -76371.8958 0.0000 -4422.0858 -4420.1101 329585.6008 -4422.0858 -4420.1101 LINE MINIMIZER BRACKET: DX 3.27123e-07 2.94411e-07 DU -3.42799e-05 0.000558479 DUDX -10.2847 -8.1636 -6.25335 PRESSURE: 2031 -4529.18 -100.092 -72.9009 -100.092 -4532.57 10.3979 -72.9009 10.3979 -4204.51 GPRESSURE: 2031 -4529.76 -98.0786 -74.833 -106.914 -4528.11 11.2192 -74.9423 11.6573 -4202.46 ENERGY: 2031 2564.0123 3601.5581 5576.5348 9.6034 -90235.1632 2111.5584 0.0000 0.0000 0.0000 -76371.8963 0.0000 -76371.8963 -76371.8963 0.0000 -4422.0871 -4420.1097 329585.6008 -4422.0871 -4420.1097 LINE MINIMIZER REDUCING GRADIENT FROM 6853.92 TO 6.85392 PRESSURE: 2032 -4525.92 -101.443 -70.4168 -101.443 -4528.43 9.47815 -70.4168 9.47815 -4200.54 GPRESSURE: 2032 -4528.01 -98.866 -72.2004 -107.708 -4524.29 10.645 -72.2616 11.1565 -4198.41 ENERGY: 2032 2563.6606 3602.0245 5576.4963 9.6040 -90237.0230 2111.2833 0.0000 0.0000 0.0000 -76373.9543 0.0000 -76373.9543 -76373.9543 0.0000 -4418.2934 -4416.9021 329585.6008 -4418.2934 -4416.9021 PRESSURE: 2033 -4523.1 -102.795 -67.9825 -102.795 -4524.74 8.58033 -67.9825 8.58033 -4197.06 GPRESSURE: 2033 -4526.31 -99.6728 -69.6144 -108.529 -4520.53 10.0829 -69.6266 10.682 -4194.51 ENERGY: 2033 2563.8335 3602.6431 5576.4656 9.6103 -90238.9439 2111.0501 0.0000 0.0000 0.0000 -76375.3413 0.0000 -76375.3413 -76375.3413 0.0000 -4414.9691 -4413.7826 329585.6008 -4414.9691 -4413.7826 PRESSURE: 2034 -4518.71 -105.467 -63.079 -105.467 -4518.6 6.75701 -63.079 6.75701 -4191.27 GPRESSURE: 2034 -4522.95 -101.319 -64.3901 -110.196 -4513.11 8.94179 -64.3183 9.70982 -4186.8 ENERGY: 2034 2565.7535 3604.3366 5576.4273 9.6402 -90242.8021 2110.7126 0.0000 0.0000 0.0000 -76375.9318 0.0000 -76375.9318 -76375.9318 0.0000 -4409.5289 -4407.6210 329585.6008 -4409.5289 -4407.6210 PRESSURE: 2035 -4515.58 -110.66 -53.3549 -110.66 -4511.49 3.08638 -53.3549 3.08638 -4184.5 GPRESSURE: 2035 -4517.15 -104.716 -53.99 -113.659 -4498.84 6.61495 -53.7221 7.75156 -4171.87 ENERGY: 2035 2575.9013 3609.5504 5576.4408 9.7692 -90250.9261 2110.5803 0.0000 0.0000 0.0000 -76368.6841 0.0000 -76368.6841 -76368.6841 0.0000 -4403.8592 -4395.9498 329585.6008 -4403.8592 -4395.9498 LINE MINIMIZER BRACKET: DX 0.000706509 0.00141302 DU -0.590511 7.24776 DUDX -2846.85 1171.37 9254.26 PRESSURE: 2036 -4519.8 -104.678 -64.5181 -104.678 -4520.2 7.28771 -64.5181 7.28771 -4192.82 GPRESSURE: 2036 -4523.9 -100.818 -65.9229 -109.691 -4515.24 9.27625 -65.8771 9.99247 -4189.05 ENERGY: 2036 2564.9763 3603.7796 5576.4354 9.6291 -90241.6645 2110.7930 0.0000 0.0000 0.0000 -76376.0511 0.0000 -76376.0511 -76376.0511 0.0000 -4410.9387 -4409.3974 329585.6008 -4410.9387 -4409.3974 LINE MINIMIZER BRACKET: DX 0.000500354 0.000206155 DU -0.709792 0.119282 DUDX -2846.85 -2.33862 1171.37 LINE MINIMIZER REDUCING GRADIENT FROM 8138.9 TO 8.1389 PRESSURE: 2037 -4515.59 -105.809 -68.7081 -105.809 -4513.37 12.2724 -68.7081 12.2724 -4194.94 GPRESSURE: 2037 -4519.94 -101.578 -69.3161 -109.123 -4512.77 11.2028 -68.9172 12.5477 -4192.51 ENERGY: 2037 2564.1753 3604.0622 5576.2705 9.5733 -90245.0388 2110.9828 0.0000 0.0000 0.0000 -76379.9748 0.0000 -76379.9748 -76379.9748 0.0000 -4407.9652 -4408.4046 329585.6008 -4407.9652 -4408.4046 PRESSURE: 2038 -4513.43 -106.788 -72.927 -106.788 -4508.48 17.3009 -72.927 17.3009 -4198.97 GPRESSURE: 2038 -4516.2 -102.251 -72.7144 -108.483 -4510.41 13.2105 -71.9664 15.175 -4196.21 ENERGY: 2038 2565.3327 3604.9146 5576.1366 9.5388 -90248.5829 2111.3848 0.0000 0.0000 0.0000 -76381.2754 0.0000 -76381.2754 -76381.2754 0.0000 -4406.9611 -4407.6042 329585.6008 -4406.9611 -4407.6042 PRESSURE: 2039 -4514.94 -108.794 -81.4976 -108.794 -4504.39 27.3448 -81.4976 27.3448 -4212.1 GPRESSURE: 2039 -4509.07 -103.825 -79.5976 -107.473 -4505.84 17.2634 -78.1284 20.4848 -4203.67 ENERGY: 2039 2573.5463 3608.3316 5575.9621 9.5363 -90255.8789 2112.8620 0.0000 0.0000 0.0000 -76375.6407 0.0000 -76375.6407 -76375.6407 0.0000 -4410.4764 -4406.1941 329585.6008 -4410.4764 -4406.1941 LINE MINIMIZER BRACKET: DX 0.000639778 0.00127956 DU -1.30063 5.63469 DUDX -3980.6 195.494 8635.87 PRESSURE: 2040 -4513.57 -106.686 -72.4955 -106.686 -4508.86 16.7952 -72.4955 16.7952 -4198.52 GPRESSURE: 2040 -4516.58 -102.176 -72.3657 -108.541 -4510.61 13.0071 -71.6515 14.9092 -4195.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 2565.1287 3604.8037 5576.1486 9.5413 -90248.2291 2111.3348 0.0000 0.0000 0.0000 -76381.2720 0.0000 -76381.2720 -76381.2720 0.0000 -4406.9826 -4407.6859 329585.6008 -4406.9826 -4407.6859 LINE MINIMIZER BRACKET: DX 6.39778e-05 0.00127956 DU -0.00342615 5.63469 DUDX -223.116 195.494 8635.87 PRESSURE: 2041 -4513.47 -106.743 -72.7634 -106.743 -4508.62 17.1067 -72.7634 17.1067 -4198.78 GPRESSURE: 2041 -4516.33 -102.216 -72.5829 -108.5 -4510.48 13.134 -71.8472 15.0751 -4196.06 ENERGY: 2041 2565.2503 3604.8704 5576.1413 9.5398 -90248.4328 2111.3649 0.0000 0.0000 0.0000 -76381.2662 0.0000 -76381.2662 -76381.2662 0.0000 -4406.9542 -4407.6230 329585.6008 -4406.9542 -4407.6230 LINE MINIMIZER BRACKET: DX 2.51104e-05 0.00127956 DU -0.00919176 5.63469 DUDX 31.1541 195.494 8635.87 PRESSURE: 2042 -4513.43 -106.788 -72.927 -106.788 -4508.48 17.3009 -72.927 17.3009 -4198.97 GPRESSURE: 2042 -4516.2 -102.251 -72.7144 -108.483 -4510.41 13.2105 -71.9664 15.175 -4196.21 ENERGY: 2042 2565.3327 3604.9146 5576.1366 9.5388 -90248.5829 2111.3848 0.0000 0.0000 0.0000 -76381.2754 0.0000 -76381.2754 -76381.2754 0.0000 -4406.9611 -4407.6042 329585.6008 -4406.9611 -4407.6042 LINE MINIMIZER REDUCING GRADIENT FROM 8450.2 TO 8.4502 PRESSURE: 2043 -4512.94 -105.486 -69.7762 -105.486 -4505.97 16.0437 -69.7762 16.0437 -4188.72 GPRESSURE: 2043 -4517.69 -101.922 -68.7573 -107.475 -4515.32 9.7128 -68.6178 12.6529 -4190.9 ENERGY: 2043 2564.2273 3604.1498 5575.9760 9.4689 -90250.4212 2111.6951 0.0000 0.0000 0.0000 -76384.9040 0.0000 -76384.9040 -76384.9040 0.0000 -4402.5454 -4407.9688 329585.6008 -4402.5454 -4407.9688 PRESSURE: 2044 -4514.59 -104.065 -66.6265 -104.065 -4505.71 14.721 -66.6265 14.721 -4180.55 GPRESSURE: 2044 -4519.38 -101.569 -64.7852 -106.458 -4520.53 6.18834 -65.2545 10.1062 -4185.88 ENERGY: 2044 2565.5097 3603.9443 5575.8561 9.4490 -90252.4559 2112.2368 0.0000 0.0000 0.0000 -76385.4600 0.0000 -76385.4600 -76385.4600 0.0000 -4400.2834 -4408.5937 329585.6008 -4400.2834 -4408.5937 PRESSURE: 2045 -4524.03 -101.231 -60.176 -101.231 -4511.24 11.6967 -60.176 11.6967 -4170.35 GPRESSURE: 2045 -4523.03 -101.162 -56.5995 -104.756 -4531.17 -1.15435 -58.2811 4.71561 -4176.58 ENERGY: 2045 2575.2529 3605.2130 5575.7386 9.5571 -90256.8538 2114.0571 0.0000 0.0000 0.0000 -76377.0350 0.0000 -76377.0350 -76377.0350 0.0000 -4401.8744 -4410.2607 329585.6008 -4401.8744 -4410.2607 LINE MINIMIZER BRACKET: DX 0.000616331 0.00123266 DU -0.555991 8.42499 DUDX -3370.59 1725.18 12001.2 PRESSURE: 2046 -4513.81 -104.504 -67.6612 -104.504 -4505.55 15.1839 -67.6612 15.1839 -4183.01 GPRESSURE: 2046 -4518.8 -101.646 -66.0956 -106.752 -4518.79 7.37128 -66.3625 10.9712 -4187.5 ENERGY: 2046 2564.8253 3603.9501 5575.8910 9.4500 -90251.7689 2112.0328 0.0000 0.0000 0.0000 -76385.6197 0.0000 -76385.6197 -76385.6197 0.0000 -4400.7925 -4408.3644 329585.6008 -4400.7925 -4408.3644 LINE MINIMIZER BRACKET: DX 0.000413977 0.000202354 DU -0.715675 0.159684 DUDX -3370.59 49.9838 1725.18 PRESSURE: 2047 -4513.66 -104.592 -67.8797 -104.592 -4505.55 15.2686 -67.8797 15.2686 -4183.55 GPRESSURE: 2047 -4518.67 -101.662 -66.3691 -106.812 -4518.44 7.60246 -66.5957 11.1374 -4187.84 ENERGY: 2047 2564.7170 3603.9587 5575.8987 9.4509 -90251.6285 2111.9943 0.0000 0.0000 0.0000 -76385.6089 0.0000 -76385.6089 -76385.6089 0.0000 -4400.9221 -4408.3172 329585.6008 -4400.9221 -4408.3172 LINE MINIMIZER BRACKET: DX 4.13977e-05 0.000202354 DU -0.010811 0.159684 DUDX -292.312 49.9838 1725.18 PRESSURE: 2048 -4513.8 -104.514 -67.6808 -104.514 -4505.55 15.1932 -67.6808 15.1932 -4183.07 GPRESSURE: 2048 -4518.79 -101.649 -66.1209 -106.759 -4518.76 7.39512 -66.3834 10.9892 -4187.54 ENERGY: 2048 2564.8140 3603.9508 5575.8917 9.4501 -90251.7569 2112.0289 0.0000 0.0000 0.0000 -76385.6213 0.0000 -76385.6213 -76385.6213 0.0000 -4400.8073 -4408.3619 329585.6008 -4400.8073 -4408.3619 LINE MINIMIZER BRACKET: DX 3.72579e-05 4.13977e-06 DU -0.0123735 0.00156254 DUDX -292.312 15.7453 49.9838 PRESSURE: 2049 -4513.78 -104.523 -67.7012 -104.523 -4505.55 15.2004 -67.7012 15.2004 -4183.11 GPRESSURE: 2049 -4518.77 -101.651 -66.1466 -106.765 -4518.72 7.4156 -66.4055 11.0037 -4187.56 ENERGY: 2049 2564.8039 3603.9515 5575.8924 9.4502 -90251.7397 2112.0254 0.0000 0.0000 0.0000 -76385.6163 0.0000 -76385.6163 -76385.6163 0.0000 -4400.8134 -4408.3523 329585.6008 -4400.8134 -4408.3523 LINE MINIMIZER BRACKET: DX 3.72579e-06 4.13977e-06 DU -0.00502703 0.00156254 DUDX -15.016 15.7453 49.9838 PRESSURE: 2050 -4513.8 -104.516 -67.6827 -104.516 -4505.55 15.1928 -67.6827 15.1928 -4183.07 GPRESSURE: 2050 -4518.79 -101.65 -66.1235 -106.76 -4518.75 7.39605 -66.3855 10.9894 -4187.54 TIMING: 2050 CPU: 823.255, 0.384209/step Wall: 823.255, 0.384209/step, 0.208113 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2050 2564.8130 3603.9509 5575.8918 9.4501 -90251.7522 2112.0286 0.0000 0.0000 0.0000 -76385.6178 0.0000 -76385.6178 -76385.6178 0.0000 -4400.8044 -4408.3574 329585.6008 -4400.8044 -4408.3574 LINE MINIMIZER BRACKET: DX 3.72579e-07 4.13977e-06 DU -0.00350198 0.00156254 DUDX 12.6739 15.7453 49.9838 PRESSURE: 2051 -4513.8 -104.514 -67.6808 -104.514 -4505.55 15.1932 -67.6808 15.1932 -4183.07 GPRESSURE: 2051 -4518.79 -101.649 -66.1209 -106.759 -4518.76 7.39512 -66.3834 10.9892 -4187.54 ENERGY: 2051 2564.8140 3603.9508 5575.8917 9.4501 -90251.7569 2112.0289 0.0000 0.0000 0.0000 -76385.6213 0.0000 -76385.6213 -76385.6213 0.0000 -4400.8073 -4408.3619 329585.6008 -4400.8073 -4408.3619 LINE MINIMIZER REDUCING GRADIENT FROM 6900.4 TO 6.9004 PRESSURE: 2052 -4516.44 -102.041 -70.8046 -102.041 -4510.68 11.194 -70.8046 11.194 -4189.44 GPRESSURE: 2052 -4522.67 -100.2 -69.1761 -105.393 -4520.8 6.68354 -69.6223 9.80418 -4192.56 ENERGY: 2052 2563.8854 3602.8092 5575.7513 9.4392 -90252.9946 2112.0060 0.0000 0.0000 0.0000 -76389.1036 0.0000 -76389.1036 -76389.1036 0.0000 -4405.5200 -4412.0110 329585.6008 -4405.5200 -4412.0110 PRESSURE: 2053 -4520.68 -99.5542 -73.9929 -99.5542 -4517.53 7.10831 -73.9929 7.10831 -4197.48 GPRESSURE: 2053 -4526.58 -98.7999 -72.2846 -104.085 -4523.02 5.90377 -72.8975 8.56104 -4197.83 ENERGY: 2053 2564.8144 3602.1363 5575.6381 9.4636 -90254.3342 2112.1537 0.0000 0.0000 0.0000 -76390.1282 0.0000 -76390.1282 -76390.1282 0.0000 -4411.8978 -4415.8109 329585.6008 -4411.8978 -4415.8109 PRESSURE: 2054 -4534.34 -94.5011 -80.3319 -94.5011 -4536.38 -1.08857 -80.3319 -1.08857 -4218.22 GPRESSURE: 2054 -4534.86 -96.1012 -78.416 -101.588 -4527.93 4.35533 -79.3433 6.07312 -4208.75 ENERGY: 2054 2572.2687 3602.1984 5575.4947 9.6190 -90257.3424 2112.9902 0.0000 0.0000 0.0000 -76384.7713 0.0000 -76384.7713 -76384.7713 0.0000 -4429.6506 -4423.8458 329585.6008 -4429.6506 -4423.8458 LINE MINIMIZER BRACKET: DX 0.000681148 0.0013623 DU -1.02462 5.35688 DUDX -3295.8 325.043 7634.1 PRESSURE: 2055 -4520.19 -99.8223 -73.6747 -99.8223 -4516.81 7.53554 -73.6747 7.53554 -4196.62 GPRESSURE: 2055 -4526.2 -98.9566 -71.975 -104.232 -4522.83 6.0007 -72.5712 8.70273 -4197.31 ENERGY: 2055 2564.6378 3602.1825 5575.6482 9.4596 -90254.2148 2112.1310 0.0000 0.0000 0.0000 -76390.1558 0.0000 -76390.1558 -76390.1558 0.0000 -4411.2077 -4415.4465 329585.6008 -4411.2077 -4415.4465 LINE MINIMIZER BRACKET: DX 0.000613033 6.81148e-05 DU -1.05218 0.0275623 DUDX -3295.8 -37.8472 325.043 PRESSURE: 2056 -4520.23 -99.794 -73.7069 -99.794 -4516.86 7.49922 -73.7069 7.49922 -4196.71 GPRESSURE: 2056 -4526.23 -98.9391 -72.0064 -104.215 -4522.83 5.99741 -72.6045 8.6955 -4197.36 ENERGY: 2056 2564.6546 3602.1776 5575.6472 9.4600 -90254.2199 2112.1332 0.0000 0.0000 0.0000 -76390.1473 0.0000 -76390.1473 -76390.1473 0.0000 -4411.2680 -4415.4755 329585.6008 -4411.2680 -4415.4755 LINE MINIMIZER BRACKET: DX 0.000613033 6.81148e-06 DU -1.05218 0.00844717 DUDX -3295.8 -37.8472 -1.52133 PRESSURE: 2057 -4520.19 -99.8223 -73.6747 -99.8223 -4516.81 7.53554 -73.6747 7.53554 -4196.62 GPRESSURE: 2057 -4526.2 -98.9566 -71.975 -104.232 -4522.83 6.0007 -72.5712 8.70273 -4197.31 ENERGY: 2057 2564.6378 3602.1825 5575.6482 9.4596 -90254.2148 2112.1310 0.0000 0.0000 0.0000 -76390.1558 0.0000 -76390.1558 -76390.1558 0.0000 -4411.2077 -4415.4465 329585.6008 -4411.2077 -4415.4465 LINE MINIMIZER REDUCING GRADIENT FROM 8524.31 TO 8.52431 PRESSURE: 2058 -4526.57 -105.263 -68.0283 -105.263 -4528.12 7.91396 -68.0283 7.91396 -4206.74 GPRESSURE: 2058 -4525.26 -103.938 -66.448 -109.305 -4523.19 8.73137 -66.6565 10.019 -4201.47 ENERGY: 2058 2565.3426 3600.5575 5575.4619 9.4182 -90257.4354 2112.8399 0.0000 0.0000 0.0000 -76393.8153 0.0000 -76393.8153 -76393.8153 0.0000 -4420.4781 -4416.6411 329585.6008 -4420.4781 -4416.6411 PRESSURE: 2059 -4535.09 -110.744 -62.3539 -110.744 -4541.59 8.20863 -62.3539 8.20863 -4218.63 GPRESSURE: 2059 -4524.63 -109.036 -60.8741 -114.499 -4523.88 11.4047 -60.6669 11.2632 -4205.72 ENERGY: 2059 2568.3642 3599.5122 5575.3040 9.4025 -90260.7845 2113.7444 0.0000 0.0000 0.0000 -76394.4571 0.0000 -76394.4571 -76394.4571 0.0000 -4431.7709 -4418.0760 329585.6008 -4431.7709 -4418.0760 PRESSURE: 2060 -4558.35 -121.733 -50.9654 -121.733 -4574.68 8.81843 -50.9654 8.81843 -4247.95 GPRESSURE: 2060 -4524.1 -119.475 -49.5766 -125.163 -4525.9 16.8081 -48.5479 13.7867 -4214.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 2581.3883 3599.1644 5575.0737 9.4477 -90267.8167 2116.1826 0.0000 0.0000 0.0000 -76386.5601 0.0000 -76386.5601 -76386.5601 0.0000 -4460.3246 -4421.5582 329585.6008 -4460.3246 -4421.5582 LINE MINIMIZER BRACKET: DX 0.000604886 0.00120977 DU -0.641768 7.89695 DUDX -3528.06 1490.99 11638.1 PRESSURE: 2061 -4532.4 -109.087 -64.038 -109.087 -4537.42 8.14493 -64.038 8.14493 -4215 GPRESSURE: 2061 -4524.8 -107.482 -62.5319 -112.917 -4523.64 10.6432 -62.4489 10.9183 -4204.49 ENERGY: 2061 2567.2416 3599.7576 5575.3472 9.4045 -90259.8026 2113.4594 0.0000 0.0000 0.0000 -76394.5923 0.0000 -76394.5923 -76394.5923 0.0000 -4428.2750 -4417.6437 329585.6008 -4428.2750 -4417.6437 LINE MINIMIZER BRACKET: DX 0.000428183 0.000176703 DU -0.777055 0.135287 DUDX -3528.06 21.9326 1490.99 PRESSURE: 2062 -4531.82 -108.688 -64.4602 -108.688 -4536.49 8.13381 -64.4602 8.13381 -4214.17 GPRESSURE: 2062 -4524.9 -107.109 -62.9463 -112.539 -4523.63 10.4654 -62.8926 10.8395 -4204.23 ENERGY: 2062 2566.9994 3599.8245 5575.3580 9.4053 -90259.6023 2113.3930 0.0000 0.0000 0.0000 -76394.6221 0.0000 -76394.6221 -76394.6221 0.0000 -4427.4958 -4417.5843 329585.6008 -4427.4958 -4417.5843 LINE MINIMIZER BRACKET: DX 0.000385365 4.28183e-05 DU -0.806803 0.0297481 DUDX -3528.06 -333.699 21.9326 PRESSURE: 2063 -4531.92 -108.749 -64.3913 -108.749 -4536.65 8.13532 -64.3913 8.13532 -4214.3 GPRESSURE: 2063 -4524.89 -107.166 -62.8788 -112.597 -4523.65 10.4944 -62.8199 10.8516 -4204.26 ENERGY: 2063 2567.0379 3599.8135 5575.3563 9.4051 -90259.6389 2113.4037 0.0000 0.0000 0.0000 -76394.6225 0.0000 -76394.6225 -76394.6225 0.0000 -4427.6265 -4417.5993 329585.6008 -4427.6265 -4417.5993 LINE MINIMIZER BRACKET: DX 6.94658e-06 3.58717e-05 DU -0.000402418 0.0301505 DUDX -333.699 -275.976 21.9326 PRESSURE: 2064 -4531.98 -108.785 -64.3431 -108.785 -4536.75 8.14157 -64.3431 8.14157 -4214.38 GPRESSURE: 2064 -4524.87 -107.2 -62.8316 -112.631 -4523.65 10.5175 -62.7692 10.865 -4204.29 ENERGY: 2064 2567.0626 3599.8064 5575.3551 9.4051 -90259.6563 2113.4105 0.0000 0.0000 0.0000 -76394.6165 0.0000 -76394.6165 -76394.6165 0.0000 -4427.7029 -4417.6015 329585.6008 -4427.7029 -4417.6015 LINE MINIMIZER BRACKET: DX 6.94658e-06 4.43344e-06 DU -0.000402418 0.00599161 DUDX -333.699 -275.976 -239.158 PRESSURE: 2065 -4531.92 -108.749 -64.3913 -108.749 -4536.65 8.13532 -64.3913 8.13532 -4214.3 GPRESSURE: 2065 -4524.89 -107.166 -62.8788 -112.597 -4523.65 10.4944 -62.8199 10.8516 -4204.26 ENERGY: 2065 2567.0379 3599.8135 5575.3563 9.4051 -90259.6389 2113.4037 0.0000 0.0000 0.0000 -76394.6225 0.0000 -76394.6225 -76394.6225 0.0000 -4427.6265 -4417.5993 329585.6008 -4427.6265 -4417.5993 LINE MINIMIZER REDUCING GRADIENT FROM 8653 TO 8.653 PRESSURE: 2066 -4544.3 -109.699 -68.3269 -109.699 -4545.72 10.1447 -68.3269 10.1447 -4218.79 GPRESSURE: 2066 -4527 -107.273 -67.9037 -112.281 -4527.12 11.2159 -66.778 11.6662 -4205.14 ENERGY: 2066 2567.5525 3598.5958 5575.1841 9.3636 -90263.7328 2114.6009 0.0000 0.0000 0.0000 -76398.4359 0.0000 -76398.4359 -76398.4359 0.0000 -4436.2703 -4419.7541 329585.6008 -4436.2703 -4419.7541 PRESSURE: 2067 -4558.77 -110.597 -72.3266 -110.597 -4556.86 12.1853 -72.3266 12.1853 -4225.18 GPRESSURE: 2067 -4529.36 -107.375 -72.9384 -111.981 -4530.81 11.9967 -70.7406 12.5325 -4206.2 ENERGY: 2067 2570.0931 3597.9596 5575.0558 9.3826 -90267.9703 2115.9891 0.0000 0.0000 0.0000 -76399.4902 0.0000 -76399.4902 -76399.4902 0.0000 -4446.9357 -4422.1255 329585.6008 -4446.9357 -4422.1255 PRESSURE: 2068 -4593.44 -112.333 -80.5717 -112.333 -4585.24 16.0312 -80.5717 16.0312 -4243.81 GPRESSURE: 2068 -4534.28 -107.658 -83.0869 -111.497 -4538.74 13.3865 -78.7245 14.0788 -4208.99 ENERGY: 2068 2581.2968 3598.4347 5574.9298 9.6030 -90276.7679 2119.3859 0.0000 0.0000 0.0000 -76393.1177 0.0000 -76393.1177 -76393.1177 0.0000 -4474.1616 -4427.3383 329585.6008 -4474.1616 -4427.3383 LINE MINIMIZER BRACKET: DX 0.00060432 0.00120864 DU -1.05428 6.37247 DUDX -4049.54 585.735 9988.89 PRESSURE: 2069 -4556.83 -110.502 -71.8009 -110.502 -4555.36 11.9354 -71.8009 11.9354 -4224.23 GPRESSURE: 2069 -4529.05 -107.373 -72.2866 -112.033 -4530.35 11.9033 -70.2236 12.4287 -4206.02 ENERGY: 2069 2569.6622 3598.0075 5575.0695 9.3769 -90267.4208 2115.8038 0.0000 0.0000 0.0000 -76399.5009 0.0000 -76399.5009 -76399.5009 0.0000 -4445.4740 -4421.8060 329585.6008 -4445.4740 -4421.8060 LINE MINIMIZER BRACKET: DX 0.00052837 7.59495e-05 DU -1.06502 0.0107371 DUDX -4049.54 1.23251 585.735 LINE MINIMIZER REDUCING GRADIENT FROM 6994.86 TO 6.99486 PRESSURE: 2070 -4551.14 -111.147 -68.9674 -111.147 -4546.79 11.3896 -68.9674 11.3896 -4226.12 GPRESSURE: 2070 -4527.61 -108.237 -69.7345 -112.536 -4528.44 11.6917 -66.7916 12.8288 -4208.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 2568.2374 3597.6487 5574.9349 9.4596 -90269.4299 2116.3025 0.0000 0.0000 0.0000 -76402.8467 0.0000 -76402.8467 -76402.8467 0.0000 -4441.3483 -4421.6219 329585.6008 -4441.3483 -4421.6219 PRESSURE: 2071 -4546.88 -111.769 -66.0757 -111.769 -4539.86 10.7664 -66.0757 10.7664 -4229.59 GPRESSURE: 2071 -4526.06 -109.146 -67.0842 -113.095 -4526.65 11.4234 -63.2596 13.172 -4211.81 ENERGY: 2071 2568.6779 3597.8471 5574.8353 9.5850 -90271.4183 2116.9608 0.0000 0.0000 0.0000 -76403.5123 0.0000 -76403.5123 -76403.5123 0.0000 -4438.7765 -4421.5042 329585.6008 -4438.7765 -4421.5042 PRESSURE: 2072 -4543.43 -112.924 -60.3551 -112.924 -4531.31 9.42934 -60.3551 9.42934 -4241.56 GPRESSURE: 2072 -4523.43 -111.055 -61.7135 -114.34 -4523.83 10.8581 -56.0925 13.7773 -4218.49 ENERGY: 2072 2575.1495 3599.9186 5574.7400 9.9638 -90275.7752 2118.8002 0.0000 0.0000 0.0000 -76397.2031 0.0000 -76397.2031 -76397.2031 0.0000 -4438.7688 -4421.9175 329585.6008 -4438.7688 -4421.9175 LINE MINIMIZER BRACKET: DX 0.000652792 0.00130558 DU -0.665562 6.30914 DUDX -3049.94 905.641 8873.37 PRESSURE: 2073 -4547.78 -111.616 -66.7747 -111.616 -4541.37 10.9011 -66.7747 10.9011 -4228.59 GPRESSURE: 2073 -4526.46 -108.92 -67.7308 -112.949 -4527.09 11.4732 -64.1135 13.0798 -4211.04 ENERGY: 2073 2568.4066 3597.7503 5574.8556 9.5517 -90270.9533 2116.7911 0.0000 0.0000 0.0000 -76403.5981 0.0000 -76403.5981 -76403.5981 0.0000 -4439.2433 -4421.5306 329585.6008 -4439.2433 -4421.5306 LINE MINIMIZER BRACKET: DX 0.000499251 0.000153541 DU -0.751395 0.0858333 DUDX -3049.94 -26.161 905.641 PRESSURE: 2074 -4547.68 -111.625 -66.695 -111.625 -4541.22 10.8909 -66.695 10.8909 -4228.67 GPRESSURE: 2074 -4526.41 -108.935 -67.6572 -112.956 -4527.05 11.4704 -64.0181 13.0921 -4211.11 ENERGY: 2074 2568.4291 3597.7586 5574.8535 9.5549 -90270.9978 2116.8076 0.0000 0.0000 0.0000 -76403.5941 0.0000 -76403.5941 -76403.5941 0.0000 -4439.1903 -4421.5249 329585.6008 -4439.1903 -4421.5249 LINE MINIMIZER BRACKET: DX 0.000499251 1.53541e-05 DU -0.751395 0.00398335 DUDX -3049.94 -26.161 67.0452 PRESSURE: 2075 -4547.77 -111.619 -66.7667 -111.619 -4541.35 10.8983 -66.7667 10.8983 -4228.59 GPRESSURE: 2075 -4526.45 -108.924 -67.7234 -112.952 -4527.09 11.4713 -64.1038 13.079 -4211.05 ENERGY: 2075 2568.4088 3597.7511 5574.8554 9.5520 -90270.9589 2116.7927 0.0000 0.0000 0.0000 -76403.5989 0.0000 -76403.5989 -76403.5989 0.0000 -4439.2393 -4421.5314 329585.6008 -4439.2393 -4421.5314 LINE MINIMIZER BRACKET: DX 1.53541e-06 1.38187e-05 DU -0.000786232 0.00476958 DUDX -26.161 -16.8456 67.0452 PRESSURE: 2076 -4547.76 -111.619 -66.7595 -111.619 -4541.34 10.897 -66.7595 10.897 -4228.6 GPRESSURE: 2076 -4526.45 -108.924 -67.7168 -112.952 -4527.08 11.4705 -64.095 13.0796 -4211.05 ENERGY: 2076 2568.4108 3597.7518 5574.8552 9.5523 -90270.9611 2116.7942 0.0000 0.0000 0.0000 -76403.5968 0.0000 -76403.5968 -76403.5968 0.0000 -4439.2324 -4421.5288 329585.6008 -4439.2324 -4421.5288 LINE MINIMIZER BRACKET: DX 1.53541e-06 1.38187e-06 DU -0.000786232 0.0020902 DUDX -26.161 -16.8456 -8.47096 PRESSURE: 2077 -4547.77 -111.619 -66.7667 -111.619 -4541.35 10.8983 -66.7667 10.8983 -4228.59 GPRESSURE: 2077 -4526.45 -108.924 -67.7234 -112.952 -4527.09 11.4713 -64.1038 13.079 -4211.05 ENERGY: 2077 2568.4088 3597.7511 5574.8554 9.5520 -90270.9589 2116.7927 0.0000 0.0000 0.0000 -76403.5989 0.0000 -76403.5989 -76403.5989 0.0000 -4439.2393 -4421.5314 329585.6008 -4439.2393 -4421.5314 LINE MINIMIZER REDUCING GRADIENT FROM 6594.9 TO 6.5949 PRESSURE: 2078 -4537.3 -108.398 -69.0188 -108.398 -4534.22 9.74739 -69.0188 9.74739 -4217.62 GPRESSURE: 2078 -4528.21 -107.253 -70.7827 -111.037 -4526.86 10.5279 -66.6028 12.4733 -4206.72 ENERGY: 2078 2566.6848 3598.2718 5574.6849 9.6395 -90273.2216 2117.1556 0.0000 0.0000 0.0000 -76406.7849 0.0000 -76406.7849 -76406.7849 0.0000 -4429.7127 -4420.5958 329585.6008 -4429.7127 -4420.5958 PRESSURE: 2079 -4528.47 -105.139 -71.2928 -105.139 -4528.62 8.54709 -71.2928 8.54709 -4208.21 GPRESSURE: 2079 -4530.18 -105.58 -73.7938 -109.134 -4526.73 9.5643 -69.0404 11.8363 -4202.62 ENERGY: 2079 2566.7456 3599.2612 5574.5440 9.7699 -90275.5866 2117.6720 0.0000 0.0000 0.0000 -76407.5940 0.0000 -76407.5940 -76407.5940 0.0000 -4421.7653 -4419.8435 329585.6008 -4421.7653 -4419.8435 PRESSURE: 2080 -4515.21 -98.5975 -75.8265 -98.5975 -4522.02 5.86876 -75.8265 5.86876 -4193.63 GPRESSURE: 2080 -4534.27 -102.313 -79.5948 -105.426 -4526.77 7.42636 -73.6569 10.3464 -4194.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 2572.2295 3602.6438 5574.3509 10.1593 -90280.3875 2119.2123 0.0000 0.0000 0.0000 -76401.7917 0.0000 -76401.7917 -76401.7917 0.0000 -4410.2872 -4418.5558 329585.6008 -4410.2872 -4418.5558 LINE MINIMIZER BRACKET: DX 0.000661508 0.00132302 DU -0.809011 5.80226 DUDX -2970.53 668.72 8015.21 PRESSURE: 2081 -4529.91 -105.696 -70.8712 -105.696 -4529.53 8.75645 -70.8712 8.75645 -4209.78 GPRESSURE: 2081 -4529.82 -105.853 -73.2479 -109.45 -4526.77 9.73029 -68.5956 11.9473 -4203.35 ENERGY: 2081 2566.6049 3599.0522 5574.5667 9.7437 -90275.1755 2117.5691 0.0000 0.0000 0.0000 -76407.6387 0.0000 -76407.6387 -76407.6387 0.0000 -4423.0724 -4419.9806 329585.6008 -4423.0724 -4419.9806 LINE MINIMIZER BRACKET: DX 0.000544585 0.000116922 DU -0.853793 0.0447825 DUDX -2970.53 24.2699 668.72 PRESSURE: 2082 -4530.59 -105.951 -70.6848 -105.951 -4529.95 8.86834 -70.6848 8.86834 -4210.52 GPRESSURE: 2082 -4529.64 -105.975 -73.0031 -109.591 -4526.78 9.82127 -68.3975 12.0132 -4203.69 ENERGY: 2082 2566.5585 3598.9599 5574.5776 9.7320 -90274.9767 2117.5229 0.0000 0.0000 0.0000 -76407.6258 0.0000 -76407.6258 -76407.6258 0.0000 -4423.6881 -4420.0358 329585.6008 -4423.6881 -4420.0358 LINE MINIMIZER BRACKET: DX 5.44585e-05 0.000116922 DU -0.0129788 0.0447825 DUDX -275.834 24.2699 668.72 PRESSURE: 2083 -4529.99 -105.724 -70.8545 -105.724 -4529.57 8.76958 -70.8545 8.76958 -4209.86 GPRESSURE: 2083 -4529.81 -105.867 -73.2255 -109.467 -4526.78 9.74141 -68.5779 11.9553 -4203.39 ENERGY: 2083 2566.5998 3599.0429 5574.5678 9.7426 -90275.1601 2117.5644 0.0000 0.0000 0.0000 -76407.6427 0.0000 -76407.6427 -76407.6427 0.0000 -4423.1389 -4419.9916 329585.6008 -4423.1389 -4419.9916 LINE MINIMIZER BRACKET: DX 4.90127e-05 5.44585e-06 DU -0.0169149 0.003936 DUDX -275.834 -5.76492 24.2699 LINE MINIMIZER REDUCING GRADIENT FROM 8006.08 TO 8.00608 PRESSURE: 2084 -4523.63 -109.574 -68.5848 -109.574 -4522.33 11.7846 -68.5848 11.7846 -4203.07 GPRESSURE: 2084 -4528.59 -111.29 -72.4907 -113.944 -4522.45 11.3358 -66.9842 13.8782 -4200.39 ENERGY: 2084 2565.8673 3600.0353 5574.3941 9.7610 -90279.6573 2118.4446 0.0000 0.0000 0.0000 -76411.1550 0.0000 -76411.1550 -76411.1550 0.0000 -4416.3422 -4417.1455 329585.6008 -4416.3422 -4417.1455 PRESSURE: 2085 -4518.97 -113.348 -66.3532 -113.348 -4516.96 14.7319 -66.3532 14.7319 -4197.94 GPRESSURE: 2085 -4527.36 -116.675 -71.6919 -118.404 -4518.3 12.8769 -65.3271 15.7487 -4197.44 ENERGY: 2085 2566.9849 3601.4439 5574.2520 9.8267 -90284.2054 2119.5318 0.0000 0.0000 0.0000 -76412.1661 0.0000 -76412.1661 -76412.1661 0.0000 -4411.2883 -4414.3648 329585.6008 -4411.2883 -4414.3648 PRESSURE: 2086 -4515.33 -121.005 -61.8981 -121.005 -4511.56 20.3036 -61.8981 20.3036 -4193 GPRESSURE: 2086 -4525.48 -127.636 -69.7928 -127.547 -4510.25 15.6685 -61.695 19.1943 -4191.93 ENERGY: 2086 2574.8023 3605.5098 5574.0658 10.0996 -90293.6988 2122.4016 0.0000 0.0000 0.0000 -76406.8196 0.0000 -76406.8196 -76406.8196 0.0000 -4406.6283 -4409.2218 329585.6008 -4406.6283 -4409.2218 LINE MINIMIZER BRACKET: DX 0.000592675 0.00118535 DU -1.01111 5.34649 DUDX -3887.74 268.074 8731.64 PRESSURE: 2087 -4519.35 -112.965 -66.5715 -112.965 -4517.39 14.4666 -66.5715 14.4666 -4198.37 GPRESSURE: 2087 -4527.48 -116.13 -71.7704 -117.951 -4518.68 12.7526 -65.49 15.59 -4197.71 ENERGY: 2087 2566.7897 3601.2843 5574.2648 9.8180 -90283.7376 2119.4133 0.0000 0.0000 0.0000 -76412.1675 0.0000 -76412.1675 -76412.1675 0.0000 -4411.7032 -4414.6263 329585.6008 -4411.7032 -4414.6263 LINE MINIMIZER BRACKET: DX 0.000533408 5.92675e-05 DU -1.01254 0.00142918 DUDX -3887.74 -149.378 268.074 PRESSURE: 2088 -4519.2 -113.124 -66.4756 -113.124 -4517.21 14.5879 -66.4756 14.5879 -4198.19 GPRESSURE: 2088 -4527.45 -116.359 -71.7352 -118.14 -4518.52 12.8129 -65.4182 15.6655 -4197.61 ENERGY: 2088 2566.8715 3601.3525 5574.2593 9.8217 -90283.9489 2119.4640 0.0000 0.0000 0.0000 -76412.1800 0.0000 -76412.1800 -76412.1800 0.0000 -4411.5342 -4414.5252 329585.6008 -4411.5342 -4414.5252 LINE MINIMIZER BRACKET: DX 2.55149e-05 3.37526e-05 DU -0.0124417 0.0138709 DUDX -149.378 30.2955 268.074 PRESSURE: 2089 -4519.22 -113.105 -66.4824 -113.105 -4517.23 14.5769 -66.4824 14.5769 -4198.22 GPRESSURE: 2089 -4527.45 -116.333 -71.736 -118.118 -4518.54 12.8082 -65.4227 15.6591 -4197.63 ENERGY: 2089 2566.8631 3601.3456 5574.2598 9.8213 -90283.9309 2119.4589 0.0000 0.0000 0.0000 -76412.1820 0.0000 -76412.1820 -76412.1820 0.0000 -4411.5545 -4414.5390 329585.6008 -4411.5545 -4414.5390 LINE MINIMIZER BRACKET: DX 2.29634e-05 2.55149e-06 DU -0.0145134 0.0020717 DUDX -149.378 12.3239 30.2955 PRESSURE: 2090 -4519.24 -113.085 -66.493 -113.085 -4517.23 14.5703 -66.493 14.5703 -4198.24 GPRESSURE: 2090 -4527.46 -116.307 -71.741 -118.095 -4518.55 12.8069 -65.4309 15.6561 -4197.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 2566.8557 3601.3395 5574.2603 9.8210 -90283.9109 2119.4543 0.0000 0.0000 0.0000 -76412.1801 0.0000 -76412.1801 -76412.1801 0.0000 -4411.5685 -4414.5469 329585.6008 -4411.5685 -4414.5469 LINE MINIMIZER BRACKET: DX 2.29634e-06 2.55149e-06 DU -0.00195433 0.0020717 DUDX -3.85303 12.3239 30.2955 LINE MINIMIZER REDUCING GRADIENT FROM 8962.86 TO 8.96286 PRESSURE: 2091 -4515.55 -110.986 -67.8621 -110.986 -4512.03 13.8181 -67.8621 13.8181 -4196.77 GPRESSURE: 2091 -4521.61 -113.098 -73.0751 -113.697 -4516.18 10.4378 -66.4937 14.1026 -4195.73 ENERGY: 2091 2566.4678 3602.8504 5574.1239 9.7346 -90288.9408 2119.8552 0.0000 0.0000 0.0000 -76415.9089 0.0000 -76415.9089 -76415.9089 0.0000 -4408.1178 -4411.1732 329585.6008 -4408.1178 -4411.1732 PRESSURE: 2092 -4513.99 -108.953 -69.4158 -108.953 -4509.02 13.1028 -69.4158 13.1028 -4197.42 GPRESSURE: 2092 -4515.94 -109.998 -74.4906 -109.42 -4514.09 8.1226 -67.6239 12.6028 -4194.07 ENERGY: 2092 2567.8103 3604.7827 5574.0111 9.6692 -90294.2484 2120.5147 0.0000 0.0000 0.0000 -76417.4604 0.0000 -76417.4604 -76417.4604 0.0000 -4406.8078 -4408.0351 329585.6008 -4406.8078 -4408.0351 PRESSURE: 2093 -4516.17 -104.986 -72.5299 -104.986 -4509.15 11.5688 -72.5299 11.5688 -4204.51 GPRESSURE: 2093 -4504.13 -103.992 -76.9622 -101.116 -4510.35 3.44485 -69.5251 9.51597 -4190.9 ENERGY: 2093 2575.7237 3609.9088 5573.8557 9.6019 -90305.2107 2122.7117 0.0000 0.0000 0.0000 -76413.4089 0.0000 -76413.4089 -76413.4089 0.0000 -4409.9448 -4401.7950 329585.6008 -4409.9448 -4401.7950 LINE MINIMIZER BRACKET: DX 0.000557351 0.0011147 DU -1.55154 4.0515 DUDX -4795.26 -579.785 8056.64 PRESSURE: 2094 -4513.86 -108.55 -69.7563 -108.55 -4508.65 12.9862 -69.7563 12.9862 -4197.74 GPRESSURE: 2094 -4514.77 -109.384 -74.7872 -108.574 -4513.68 7.68773 -67.8647 12.3284 -4193.71 ENERGY: 2094 2568.2871 3605.2197 5573.9913 9.6587 -90295.3027 2120.6797 0.0000 0.0000 0.0000 -76417.4663 0.0000 -76417.4663 -76417.4663 0.0000 -4406.7530 -4407.3857 329585.6008 -4406.7530 -4407.3857 LINE MINIMIZER BRACKET: DX 0.00011147 0.00100323 DU -0.0058285 4.05733 DUDX -579.785 270.272 8056.64 PRESSURE: 2095 -4513.89 -108.695 -69.6099 -108.695 -4508.8 13.0231 -69.6099 13.0231 -4197.6 GPRESSURE: 2095 -4515.24 -109.617 -74.6603 -108.903 -4513.85 7.85705 -67.7594 12.4314 -4193.86 ENERGY: 2095 2568.0789 3605.0346 5573.9995 9.6630 -90294.8581 2120.6092 0.0000 0.0000 0.0000 -76417.4730 0.0000 -76417.4730 -76417.4730 0.0000 -4406.7638 -4407.6543 329585.6008 -4406.7638 -4407.6543 LINE MINIMIZER BRACKET: DX 6.47698e-05 4.67003e-05 DU -0.0125791 0.00675064 DUDX -579.785 -86.3135 270.272 PRESSURE: 2096 -4513.9 -108.661 -69.6386 -108.661 -4508.79 13.014 -69.6386 13.014 -4197.63 GPRESSURE: 2096 -4515.17 -109.566 -74.6856 -108.835 -4513.84 7.82304 -67.7806 12.41 -4193.84 ENERGY: 2096 2568.1169 3605.0690 5573.9979 9.6622 -90294.9538 2120.6222 0.0000 0.0000 0.0000 -76417.4856 0.0000 -76417.4856 -76417.4856 0.0000 -4406.7756 -4407.6187 329585.6008 -4406.7756 -4407.6187 LINE MINIMIZER BRACKET: DX 8.72989e-06 3.79704e-05 DU -0.0126138 0.0193645 DUDX -86.3135 -19.7217 270.272 PRESSURE: 2097 -4513.9 -108.653 -69.6495 -108.653 -4508.78 13.0149 -69.6495 13.0149 -4197.64 GPRESSURE: 2097 -4515.13 -109.551 -74.695 -108.812 -4513.83 7.81347 -67.7878 12.4053 -4193.82 ENERGY: 2097 2568.1336 3605.0839 5573.9973 9.6618 -90294.9879 2120.6279 0.0000 0.0000 0.0000 -76417.4835 0.0000 -76417.4835 -76417.4835 0.0000 -4406.7721 -4407.5943 329585.6008 -4406.7721 -4407.5943 LINE MINIMIZER BRACKET: DX 8.72989e-06 3.79704e-06 DU -0.0126138 0.00216332 DUDX -86.3135 -19.7217 9.30569 PRESSURE: 2098 -4513.9 -108.66 -69.6401 -108.66 -4508.79 13.014 -69.6401 13.014 -4197.63 GPRESSURE: 2098 -4515.16 -109.564 -74.6869 -108.832 -4513.84 7.82199 -67.7818 12.4096 -4193.84 ENERGY: 2098 2568.1186 3605.0704 5573.9979 9.6621 -90294.9570 2120.6228 0.0000 0.0000 0.0000 -76417.4852 0.0000 -76417.4852 -76417.4852 0.0000 -4406.7750 -4407.6160 329585.6008 -4406.7750 -4407.6160 LINE MINIMIZER BRACKET: DX 8.72989e-06 3.79704e-07 DU -0.0126138 0.000376961 DUDX -86.3135 -19.7217 -16.8211 PRESSURE: 2099 -4513.9 -108.661 -69.6386 -108.661 -4508.79 13.014 -69.6386 13.014 -4197.63 GPRESSURE: 2099 -4515.17 -109.566 -74.6856 -108.835 -4513.84 7.82304 -67.7806 12.41 -4193.84 ENERGY: 2099 2568.1169 3605.0690 5573.9979 9.6622 -90294.9538 2120.6222 0.0000 0.0000 0.0000 -76417.4856 0.0000 -76417.4856 -76417.4856 0.0000 -4406.7756 -4407.6187 329585.6008 -4406.7756 -4407.6187 LINE MINIMIZER REDUCING GRADIENT FROM 7658.46 TO 7.65846 PRESSURE: 2100 -4511.25 -113.405 -67.277 -113.405 -4499.8 15.2856 -67.277 15.2856 -4193.71 GPRESSURE: 2100 -4517.71 -111.857 -71.2591 -110.826 -4510.79 11.0958 -64.7499 14.9349 -4192.59 TIMING: 2100 CPU: 842.443, 0.383771/step Wall: 842.443, 0.383771/step, 0.202546 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100 2566.7005 3604.6108 5573.8851 9.5198 -90296.7102 2121.0829 0.0000 0.0000 0.0000 -76420.9111 0.0000 -76420.9111 -76420.9111 0.0000 -4401.5869 -4407.0314 329585.6008 -4401.5869 -4407.0314 PRESSURE: 2101 -4510.32 -117.999 -64.991 -117.999 -4492.67 17.5221 -64.991 17.5221 -4191.5 GPRESSURE: 2101 -4520.29 -114.046 -67.8122 -112.725 -4507.95 14.3366 -61.6886 17.4332 -4191.47 ENERGY: 2101 2567.0456 3604.5581 5573.8076 9.4213 -90298.6090 2121.7793 0.0000 0.0000 0.0000 -76421.9970 0.0000 -76421.9970 -76421.9970 0.0000 -4398.1606 -4406.5698 329585.6008 -4398.1606 -4406.5698 PRESSURE: 2102 -4513.43 -127.366 -60.578 -127.366 -4483.11 21.7913 -60.578 21.7913 -4191.74 GPRESSURE: 2102 -4525.41 -118.726 -60.7659 -116.87 -4501.98 20.5964 -55.4065 22.2093 -4189.1 ENERGY: 2102 2573.0096 3605.6717 5573.7584 9.3555 -90302.4725 2123.9602 0.0000 0.0000 0.0000 -76416.7171 0.0000 -76416.7171 -76416.7171 0.0000 -4396.0947 -4405.4941 329585.6008 -4396.0947 -4405.4941 LINE MINIMIZER BRACKET: DX 0.000598301 0.0011966 DU -1.08598 5.27988 DUDX -3685.88 309.773 8405.99 PRESSURE: 2103 -4510.29 -117.522 -65.2403 -117.522 -4493.32 17.2976 -65.2403 17.2976 -4191.64 GPRESSURE: 2103 -4519.99 -113.807 -68.184 -112.517 -4508.25 14.0129 -62.0208 17.1818 -4191.57 ENERGY: 2103 2566.9320 3604.5451 5573.8138 9.4292 -90298.4045 2121.6985 0.0000 0.0000 0.0000 -76421.9860 0.0000 -76421.9860 -76421.9860 0.0000 -4398.4148 -4406.6023 329585.6008 -4398.4148 -4406.6023 LINE MINIMIZER BRACKET: DX 5.98301e-05 0.0011966 DU -0.0110651 5.27988 DUDX -91.1446 309.773 8405.99 PRESSURE: 2104 -4510.3 -117.85 -65.0669 -117.85 -4492.86 17.4471 -65.0669 17.4471 -4191.53 GPRESSURE: 2104 -4520.19 -113.97 -67.9263 -112.66 -4508.04 14.2303 -61.7905 17.3502 -4191.49 ENERGY: 2104 2567.0081 3604.5536 5573.8095 9.4237 -90298.5393 2121.7537 0.0000 0.0000 0.0000 -76421.9906 0.0000 -76421.9906 -76421.9906 0.0000 -4398.2318 -4406.5733 329585.6008 -4398.2318 -4406.5733 LINE MINIMIZER BRACKET: DX 1.87318e-05 0.0011966 DU -0.00643199 5.27988 DUDX 184.137 309.773 8405.99 PRESSURE: 2105 -4510.32 -117.999 -64.991 -117.999 -4492.67 17.5221 -64.991 17.5221 -4191.5 GPRESSURE: 2105 -4520.29 -114.046 -67.8122 -112.725 -4507.95 14.3366 -61.6886 17.4332 -4191.47 ENERGY: 2105 2567.0456 3604.5581 5573.8076 9.4213 -90298.6090 2121.7793 0.0000 0.0000 0.0000 -76421.9970 0.0000 -76421.9970 -76421.9970 0.0000 -4398.1606 -4406.5698 329585.6008 -4398.1606 -4406.5698 LINE MINIMIZER REDUCING GRADIENT FROM 8299.24 TO 8.29924 PRESSURE: 2106 -4508.81 -115.528 -66.4934 -115.528 -4502.53 16.996 -66.4934 16.996 -4196.67 GPRESSURE: 2106 -4521.07 -111.242 -68.9769 -109.544 -4515.74 15.1845 -62.5698 17.5498 -4196.72 ENERGY: 2106 2565.4997 3603.3102 5573.7635 9.4154 -90299.5458 2122.6001 0.0000 0.0000 0.0000 -76424.9568 0.0000 -76424.9568 -76424.9568 0.0000 -4402.6735 -4411.1763 329585.6008 -4402.6735 -4411.1763 PRESSURE: 2107 -4509.34 -112.994 -68.0142 -112.994 -4514.64 16.4988 -68.0142 16.4988 -4203.94 GPRESSURE: 2107 -4522.05 -108.4 -70.0484 -106.333 -4523.95 16.0788 -63.348 17.7217 -4202.28 ENERGY: 2107 2566.2907 3602.6293 5573.7640 9.4716 -90300.7006 2123.6790 0.0000 0.0000 0.0000 -76424.8661 0.0000 -76424.8661 -76424.8661 0.0000 -4409.3088 -4416.0929 329585.6008 -4409.3088 -4416.0929 LINE MINIMIZER BRACKET: DX 0.000555884 0.000555884 DU -2.95974 0.0906459 DUDX -8299.24 -2641.36 3056.97 PRESSURE: 2108 -4508.8 -114.332 -67.2123 -114.332 -4507.93 16.7605 -67.2123 16.7605 -4199.83 GPRESSURE: 2108 -4521.5 -109.898 -69.5001 -108.023 -4519.53 15.6024 -62.9562 17.6262 -4199.29 ENERGY: 2108 2565.5809 3602.9189 5573.7582 9.4341 -90300.0483 2123.0748 0.0000 0.0000 0.0000 -76425.2813 0.0000 -76425.2813 -76425.2813 0.0000 -4405.5183 -4413.4397 329585.6008 -4405.5183 -4413.4397 LINE MINIMIZER BRACKET: DX 0.000261781 0.000294103 DU -0.324516 0.415162 DUDX -2641.36 36.5481 3056.97 PRESSURE: 2109 -4508.78 -114.45 -67.1375 -114.45 -4507.37 16.786 -67.1375 16.786 -4199.51 GPRESSURE: 2109 -4521.46 -110.029 -69.4461 -108.172 -4519.15 15.5625 -62.9158 17.6195 -4199.05 ENERGY: 2109 2565.5495 3602.9524 5573.7583 9.4316 -90300.0026 2123.0247 0.0000 0.0000 0.0000 -76425.2861 0.0000 -76425.2861 -76425.2861 0.0000 -4405.2206 -4413.2179 329585.6008 -4405.2206 -4413.2179 LINE MINIMIZER BRACKET: DX 0.000235603 2.61781e-05 DU -0.329317 0.00480136 DUDX -2641.36 -231.71 36.5481 PRESSURE: 2110 -4508.79 -114.421 -67.1566 -114.421 -4507.52 16.7799 -67.1566 16.7799 -4199.58 GPRESSURE: 2110 -4521.48 -109.996 -69.4595 -108.134 -4519.24 15.5746 -62.9251 17.6223 -4199.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 2565.5577 3602.9429 5573.7583 9.4323 -90300.0085 2123.0387 0.0000 0.0000 0.0000 -76425.2787 0.0000 -76425.2787 -76425.2787 0.0000 -4405.2952 -4413.2718 329585.6008 -4405.2952 -4413.2718 LINE MINIMIZER BRACKET: DX 0.000235603 7.30596e-06 DU -0.329317 0.00743039 DUDX -2641.36 -231.71 -156.793 PRESSURE: 2111 -4508.78 -114.45 -67.1375 -114.45 -4507.37 16.786 -67.1375 16.786 -4199.51 GPRESSURE: 2111 -4521.46 -110.029 -69.4461 -108.172 -4519.15 15.5625 -62.9158 17.6195 -4199.05 ENERGY: 2111 2565.5495 3602.9524 5573.7583 9.4316 -90300.0026 2123.0247 0.0000 0.0000 0.0000 -76425.2861 0.0000 -76425.2861 -76425.2861 0.0000 -4405.2206 -4413.2179 329585.6008 -4405.2206 -4413.2179 LINE MINIMIZER REDUCING GRADIENT FROM 5915 TO 5.915 PRESSURE: 2112 -4516.33 -113.828 -67.5692 -113.828 -4511.82 16.1242 -67.5692 16.1242 -4201.63 GPRESSURE: 2112 -4525.14 -110.252 -70.452 -108.475 -4518.23 15.2356 -63.5691 17.3342 -4199.77 ENERGY: 2112 2565.4101 3602.3086 5573.7352 9.4326 -90301.3461 2123.3872 0.0000 0.0000 0.0000 -76427.0724 0.0000 -76427.0724 -76427.0724 0.0000 -4409.9275 -4414.3800 329585.6008 -4409.9275 -4414.3800 PRESSURE: 2113 -4524.22 -113.181 -68.0523 -113.181 -4516.5 15.4103 -68.0523 15.4103 -4204.01 GPRESSURE: 2113 -4528.83 -110.453 -71.4991 -108.753 -4517.23 14.8621 -64.259 16.9988 -4200.42 ENERGY: 2113 2565.6259 3601.7747 5573.7173 9.4381 -90302.6503 2123.7870 0.0000 0.0000 0.0000 -76428.3074 0.0000 -76428.3074 -76428.3074 0.0000 -4414.9097 -4415.4939 329585.6008 -4414.9097 -4415.4939 PRESSURE: 2114 -4540.96 -111.966 -69.084 -111.966 -4526.99 13.9904 -69.084 13.9904 -4209.91 GPRESSURE: 2114 -4536.16 -110.954 -73.6108 -109.418 -4515.39 14.1258 -65.6671 16.337 -4201.92 ENERGY: 2114 2567.1249 3601.0365 5573.6965 9.4625 -90305.3611 2124.7031 0.0000 0.0000 0.0000 -76429.3376 0.0000 -76429.3376 -76429.3376 0.0000 -4425.9548 -4417.8232 329585.6008 -4425.9548 -4417.8232 PRESSURE: 2115 -4578.56 -109.304 -71.3006 -109.304 -4551.93 11.0592 -71.3006 11.0592 -4225.76 GPRESSURE: 2115 -4550.93 -111.787 -77.8045 -110.606 -4511.79 12.5886 -68.4627 14.9413 -4205.1 ENERGY: 2115 2574.4131 3600.8781 5573.7154 9.5648 -90310.9742 2127.0329 0.0000 0.0000 0.0000 -76425.3698 0.0000 -76425.3698 -76425.3698 0.0000 -4452.0823 -4422.6102 329585.6008 -4452.0823 -4422.6102 LINE MINIMIZER BRACKET: DX 0.000673142 0.00134628 DU -1.03018 3.96779 DUDX -2981.71 -30.02 5943.33 PRESSURE: 2116 -4544.45 -111.722 -69.3079 -111.722 -4529.19 13.6814 -69.3079 13.6814 -4211.23 GPRESSURE: 2116 -4537.61 -111.055 -74.0429 -109.552 -4514.97 13.9575 -65.9581 16.1784 -4202.21 ENERGY: 2116 2567.5958 3600.9416 5573.6948 9.4696 -90305.8831 2124.9055 0.0000 0.0000 0.0000 -76429.2759 0.0000 -76429.2759 -76429.2759 0.0000 -4428.2932 -4418.2619 329585.6008 -4428.2932 -4418.2619 LINE MINIMIZER BRACKET: DX 0.000673142 0.000134628 DU -1.03018 0.0616872 DUDX -2981.71 -30.02 562.671 PRESSURE: 2117 -4541.31 -111.951 -69.1064 -111.951 -4527.2 13.9563 -69.1064 13.9563 -4210.04 GPRESSURE: 2117 -4536.31 -110.974 -73.6537 -109.441 -4515.34 14.105 -65.6962 16.3176 -4201.95 ENERGY: 2117 2567.1694 3601.0262 5573.6963 9.4632 -90305.4113 2124.7230 0.0000 0.0000 0.0000 -76429.3332 0.0000 -76429.3332 -76429.3332 0.0000 -4426.1840 -4417.8647 329585.6008 -4426.1840 -4417.8647 LINE MINIMIZER BRACKET: DX 0.000673142 1.34628e-05 DU -1.03018 0.00438104 DUDX -2981.71 -30.02 29.2363 PRESSURE: 2118 -4540.99 -111.968 -69.0856 -111.968 -4527 13.9883 -69.0856 13.9883 -4209.93 GPRESSURE: 2118 -4536.17 -110.959 -73.6141 -109.424 -4515.38 14.1248 -65.6695 16.3362 -4201.92 ENERGY: 2118 2567.1293 3601.0355 5573.6965 9.4626 -90305.3630 2124.7051 0.0000 0.0000 0.0000 -76429.3341 0.0000 -76429.3341 -76429.3341 0.0000 -4425.9741 -4417.8238 329585.6008 -4425.9741 -4417.8238 LINE MINIMIZER BRACKET: DX 0.000673142 1.34628e-06 DU -1.03018 0.00345327 DUDX -2981.71 -30.02 -24.079 PRESSURE: 2119 -4540.96 -111.966 -69.084 -111.966 -4526.99 13.9904 -69.084 13.9904 -4209.91 GPRESSURE: 2119 -4536.16 -110.954 -73.6108 -109.418 -4515.39 14.1258 -65.6671 16.337 -4201.92 ENERGY: 2119 2567.1249 3601.0365 5573.6965 9.4625 -90305.3611 2124.7031 0.0000 0.0000 0.0000 -76429.3376 0.0000 -76429.3376 -76429.3376 0.0000 -4425.9548 -4417.8232 329585.6008 -4425.9548 -4417.8232 LINE MINIMIZER REDUCING GRADIENT FROM 6532.61 TO 6.53261 PRESSURE: 2120 -4550.76 -113.774 -68.9141 -113.774 -4534.98 14.1699 -68.9141 14.1699 -4220.15 GPRESSURE: 2120 -4536.68 -112.829 -73.1918 -112.804 -4518.29 15.7381 -65.0808 16.8674 -4206.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 2568.1371 3600.1219 5573.5186 9.4464 -90308.7994 2125.0654 0.0000 0.0000 0.0000 -76432.5100 0.0000 -76432.5100 -76432.5100 0.0000 -4435.3013 -4420.3671 329585.6008 -4435.3013 -4420.3671 PRESSURE: 2121 -4561.94 -115.423 -68.8271 -115.423 -4544.42 14.4286 -68.8271 14.4286 -4231.82 GPRESSURE: 2121 -4537.14 -114.578 -72.7939 -116.081 -4521.19 17.431 -64.5101 17.4782 -4210.35 ENERGY: 2121 2570.3939 3599.6301 5573.3680 9.4678 -90312.2469 2125.5962 0.0000 0.0000 0.0000 -76433.7908 0.0000 -76433.7908 -76433.7908 0.0000 -4446.0623 -4422.8944 329585.6008 -4446.0623 -4422.8944 PRESSURE: 2122 -4589.02 -118.599 -68.9729 -118.599 -4567.94 14.6738 -68.9729 14.6738 -4259.67 GPRESSURE: 2122 -4538.53 -118.085 -72.153 -122.654 -4527.27 20.5585 -63.5452 18.4352 -4219.06 ENERGY: 2122 2578.6634 3599.9139 5573.1512 9.6235 -90319.5278 2127.2090 0.0000 0.0000 0.0000 -76430.9667 0.0000 -76430.9667 -76430.9667 0.0000 -4472.2080 -4428.2868 329585.6008 -4472.2080 -4428.2868 LINE MINIMIZER BRACKET: DX 0.000620639 0.00124128 DU -1.28081 2.82409 DUDX -3607.54 -659.458 5330.1 PRESSURE: 2123 -4564.7 -115.762 -68.8105 -115.762 -4546.74 14.4539 -68.8105 14.4539 -4234.63 GPRESSURE: 2123 -4537.3 -114.945 -72.696 -116.797 -4521.83 17.7782 -64.3772 17.583 -4211.29 ENERGY: 2123 2571.0727 3599.5777 5573.3380 9.4778 -90313.0347 2125.7398 0.0000 0.0000 0.0000 -76433.8286 0.0000 -76433.8286 -76433.8286 0.0000 -4448.6879 -4423.4735 329585.6008 -4448.6879 -4423.4735 LINE MINIMIZER BRACKET: DX 0.000139469 0.00110181 DU -0.037736 2.86183 DUDX -659.458 6.81759 5330.1 PRESSURE: 2124 -4564.42 -115.734 -68.8084 -115.734 -4546.51 14.4568 -68.8084 14.4568 -4234.34 GPRESSURE: 2124 -4537.29 -114.914 -72.7015 -116.731 -4521.77 17.7502 -64.3877 17.5776 -4211.19 ENERGY: 2124 2571.0020 3599.5820 5573.3409 9.4767 -90312.9565 2125.7250 0.0000 0.0000 0.0000 -76433.8298 0.0000 -76433.8298 -76433.8298 0.0000 -4448.4229 -4423.4165 329585.6008 -4448.4229 -4423.4165 LINE MINIMIZER BRACKET: DX 0.000125522 1.39469e-05 DU -0.0389317 0.0011956 DUDX -659.458 -59.9135 6.81759 PRESSURE: 2125 -4564.48 -115.739 -68.8097 -115.739 -4546.55 14.4536 -68.8097 14.4536 -4234.39 GPRESSURE: 2125 -4537.29 -114.919 -72.7011 -116.743 -4521.78 17.7534 -64.3867 17.576 -4211.21 ENERGY: 2125 2571.0165 3599.5811 5573.3403 9.4769 -90312.9703 2125.7281 0.0000 0.0000 0.0000 -76433.8273 0.0000 -76433.8273 -76433.8273 0.0000 -4448.4747 -4423.4255 329585.6008 -4448.4747 -4423.4255 LINE MINIMIZER BRACKET: DX 0.000125522 2.86876e-06 DU -0.0389317 0.00241673 DUDX -659.458 -59.9135 -46.1861 PRESSURE: 2126 -4564.42 -115.734 -68.8084 -115.734 -4546.51 14.4568 -68.8084 14.4568 -4234.34 GPRESSURE: 2126 -4537.29 -114.914 -72.7015 -116.731 -4521.77 17.7502 -64.3877 17.5776 -4211.19 ENERGY: 2126 2571.0020 3599.5820 5573.3409 9.4767 -90312.9565 2125.7250 0.0000 0.0000 0.0000 -76433.8298 0.0000 -76433.8298 -76433.8298 0.0000 -4448.4229 -4423.4165 329585.6008 -4448.4229 -4423.4165 LINE MINIMIZER REDUCING GRADIENT FROM 7215.13 TO 7.21513 PRESSURE: 2127 -4563.33 -114.294 -72.1372 -114.294 -4546.59 13.666 -72.1372 13.666 -4241.91 GPRESSURE: 2127 -4538.4 -112.459 -74.6793 -114.723 -4525.03 17.2732 -66.9078 16.1861 -4218.17 ENERGY: 2127 2570.5025 3599.2420 5573.1367 9.5298 -90315.1345 2125.8321 0.0000 0.0000 0.0000 -76436.8914 0.0000 -76436.8914 -76436.8914 0.0000 -4450.6119 -4427.1966 329585.6008 -4450.6119 -4427.1966 PRESSURE: 2128 -4563.96 -112.85 -75.5335 -112.85 -4548.46 12.7979 -75.5335 12.7979 -4251 GPRESSURE: 2128 -4539.63 -110.048 -76.6599 -112.773 -4528.44 16.7201 -69.4431 14.711 -4225.11 ENERGY: 2128 2571.8350 3599.3513 5572.9571 9.6092 -90317.3725 2126.1498 0.0000 0.0000 0.0000 -76437.4701 0.0000 -76437.4701 -76437.4701 0.0000 -4454.4743 -4431.0620 329585.6008 -4454.4743 -4431.0620 PRESSURE: 2129 -4570.17 -109.762 -82.6954 -109.762 -4557.23 10.8776 -82.6954 10.8776 -4274.02 GPRESSURE: 2129 -4542.28 -105.179 -80.801 -108.832 -4535.42 15.4494 -74.7142 11.5603 -4239.15 ENERGY: 2129 2580.0082 3600.9182 5572.6718 9.8468 -90322.0026 2127.4715 0.0000 0.0000 0.0000 -76431.0862 0.0000 -76431.0862 -76431.0862 0.0000 -4467.1417 -4438.9508 329585.6008 -4467.1417 -4438.9508 LINE MINIMIZER BRACKET: DX 0.000587233 0.00117447 DU -0.578674 6.38392 DUDX -3046.31 1144.24 9623.92 PRESSURE: 2130 -4563.68 -113.279 -74.6141 -113.279 -4547.81 13.0542 -74.6141 13.0542 -4248.41 GPRESSURE: 2130 -4539.35 -110.732 -76.1277 -113.332 -4527.53 16.8924 -68.7619 15.1336 -4223.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 2571.2970 3599.2778 5573.0029 9.5853 -90316.7876 2126.0430 0.0000 0.0000 0.0000 -76437.5815 0.0000 -76437.5815 -76437.5815 0.0000 -4453.2990 -4430.0425 329585.6008 -4453.2990 -4430.0425 LINE MINIMIZER BRACKET: DX 0.000429477 0.000157756 DU -0.690108 0.111434 DUDX -3046.31 15.9255 1144.24 PRESSURE: 2131 -4563.56 -113.371 -74.3808 -113.371 -4547.63 13.1162 -74.3808 13.1162 -4247.71 GPRESSURE: 2131 -4539.21 -110.894 -75.9998 -113.459 -4527.27 16.9326 -68.5916 15.2399 -4222.73 ENERGY: 2131 2571.1734 3599.2634 5573.0157 9.5791 -90316.6028 2126.0167 0.0000 0.0000 0.0000 -76437.5543 0.0000 -76437.5543 -76437.5543 0.0000 -4452.9690 -4429.7354 329585.6008 -4452.9690 -4429.7354 LINE MINIMIZER BRACKET: DX 4.29477e-05 0.000157756 DU -0.0271963 0.111434 DUDX -291.018 15.9255 1144.24 PRESSURE: 2132 -4563.68 -113.287 -74.5924 -113.287 -4547.79 13.0585 -74.5924 13.0585 -4248.34 GPRESSURE: 2132 -4539.34 -110.746 -76.1161 -113.344 -4527.5 16.8947 -68.7467 15.1422 -4223.2 ENERGY: 2132 2571.2842 3599.2762 5573.0042 9.5847 -90316.7696 2126.0403 0.0000 0.0000 0.0000 -76437.5799 0.0000 -76437.5799 -76437.5799 0.0000 -4453.2661 -4430.0122 329585.6008 -4453.2661 -4430.0122 LINE MINIMIZER BRACKET: DX 4.29477e-06 0.000157756 DU -0.00165359 0.111434 DUDX -14.7483 15.9255 1144.24 PRESSURE: 2133 -4563.68 -113.28 -74.6115 -113.28 -4547.81 13.0548 -74.6115 13.0548 -4248.4 GPRESSURE: 2133 -4539.35 -110.734 -76.1262 -113.333 -4527.53 16.8928 -68.7601 15.1347 -4223.25 ENERGY: 2133 2571.2957 3599.2776 5573.0031 9.5853 -90316.7859 2126.0427 0.0000 0.0000 0.0000 -76437.5815 0.0000 -76437.5815 -76437.5815 0.0000 -4453.2959 -4430.0397 329585.6008 -4453.2959 -4430.0397 LINE MINIMIZER BRACKET: DX 4.29477e-07 0.000157756 DU -3.53732e-05 0.111434 DUDX 12.8565 15.9255 1144.24 PRESSURE: 2134 -4563.68 -113.279 -74.6141 -113.279 -4547.81 13.0542 -74.6141 13.0542 -4248.41 GPRESSURE: 2134 -4539.35 -110.732 -76.1277 -113.332 -4527.53 16.8924 -68.7619 15.1336 -4223.25 ENERGY: 2134 2571.2970 3599.2778 5573.0029 9.5853 -90316.7876 2126.0430 0.0000 0.0000 0.0000 -76437.5815 0.0000 -76437.5815 -76437.5815 0.0000 -4453.2990 -4430.0425 329585.6008 -4453.2990 -4430.0425 LINE MINIMIZER REDUCING GRADIENT FROM 8112.67 TO 8.11267 PRESSURE: 2135 -4551.52 -114.399 -73.4512 -114.399 -4539.58 12.0055 -73.4512 12.0055 -4232.04 GPRESSURE: 2135 -4535.87 -111.793 -75.064 -113.7 -4524.83 16.239 -68.8102 14.0948 -4214.06 ENERGY: 2135 2569.8620 3598.7353 5572.8762 9.5771 -90318.2046 2126.2027 0.0000 0.0000 0.0000 -76440.9512 0.0000 -76440.9512 -76440.9512 0.0000 -4441.0469 -4424.9195 329585.6008 -4441.0469 -4424.9195 PRESSURE: 2136 -4541.24 -115.601 -72.4558 -115.601 -4533.27 10.9446 -72.4558 10.9446 -4217.53 GPRESSURE: 2136 -4532.44 -113.001 -74.0818 -114.213 -4522.19 15.5728 -68.944 13.0334 -4204.95 ENERGY: 2136 2569.8979 3598.5682 5572.7697 9.5907 -90319.7581 2126.6050 0.0000 0.0000 0.0000 -76442.3266 0.0000 -76442.3266 -76442.3266 0.0000 -4430.6806 -4419.8610 329585.6008 -4430.6806 -4419.8610 PRESSURE: 2137 -4526.28 -117.699 -70.8411 -117.699 -4526.41 8.8182 -70.8411 8.8182 -4193.91 GPRESSURE: 2137 -4525.68 -115.258 -72.2682 -115.074 -4517.07 14.1961 -69.4113 10.852 -4186.83 ENERGY: 2137 2574.3919 3599.3619 5572.6170 9.6839 -90323.2543 2128.1922 0.0000 0.0000 0.0000 -76439.0073 0.0000 -76439.0073 -76439.0073 0.0000 -4415.5333 -4409.8588 329585.6008 -4415.5333 -4409.8588 LINE MINIMIZER BRACKET: DX 0.000546879 0.00109376 DU -1.37541 3.31934 DUDX -4416.16 -699.401 6846.63 PRESSURE: 2138 -4539.4 -115.812 -72.2511 -115.812 -4532.21 10.7443 -72.2511 10.7443 -4214.85 GPRESSURE: 2138 -4531.74 -113.221 -73.8706 -114.293 -4521.64 15.4471 -68.959 12.8303 -4203.14 ENERGY: 2138 2570.0816 3598.5798 5572.7508 9.5961 -90320.0712 2126.7157 0.0000 0.0000 0.0000 -76442.3472 0.0000 -76442.3472 -76442.3472 0.0000 -4428.8162 -4418.8411 329585.6008 -4428.8162 -4418.8411 LINE MINIMIZER BRACKET: DX 0.000109376 0.000984382 DU -0.0206134 3.33995 DUDX -699.401 47.4797 6846.63 PRESSURE: 2139 -4539.58 -115.793 -72.2605 -115.793 -4532.31 10.7641 -72.2605 10.7641 -4215.12 GPRESSURE: 2139 -4531.82 -113.2 -73.8813 -114.286 -4521.69 15.4594 -68.9453 12.85 -4203.32 ENERGY: 2139 2570.0604 3598.5779 5572.7527 9.5955 -90320.0398 2126.7041 0.0000 0.0000 0.0000 -76442.3492 0.0000 -76442.3492 -76442.3492 0.0000 -4429.0009 -4418.9440 329585.6008 -4429.0009 -4418.9440 LINE MINIMIZER BRACKET: DX 9.83708e-05 1.1005e-05 DU -0.0225934 0.00198002 DUDX -699.401 -27.6907 47.4797 PRESSURE: 2140 -4539.56 -115.799 -72.2626 -115.799 -4532.29 10.7611 -72.2626 10.7611 -4215.09 GPRESSURE: 2140 -4531.81 -113.206 -73.8833 -114.291 -4521.69 15.4571 -68.9496 12.847 -4203.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 2570.0625 3598.5781 5572.7525 9.5956 -90320.0431 2126.7052 0.0000 0.0000 0.0000 -76442.3491 0.0000 -76442.3491 -76442.3491 0.0000 -4428.9825 -4418.9338 329585.6008 -4428.9825 -4418.9338 LINE MINIMIZER BRACKET: DX 9.83708e-05 1.1005e-06 DU -0.0225934 8.27631e-05 DUDX -699.401 -27.6907 -20.2131 PRESSURE: 2141 -4539.58 -115.793 -72.2605 -115.793 -4532.31 10.7641 -72.2605 10.7641 -4215.12 GPRESSURE: 2141 -4531.82 -113.2 -73.8813 -114.286 -4521.69 15.4594 -68.9453 12.85 -4203.32 ENERGY: 2141 2570.0604 3598.5779 5572.7527 9.5955 -90320.0398 2126.7041 0.0000 0.0000 0.0000 -76442.3492 0.0000 -76442.3492 -76442.3492 0.0000 -4429.0009 -4418.9440 329585.6008 -4429.0009 -4418.9440 LINE MINIMIZER REDUCING GRADIENT FROM 7888.24 TO 7.88824 PRESSURE: 2142 -4530.94 -113.745 -73.0172 -113.745 -4525.71 10.4446 -73.0172 10.4446 -4210.58 GPRESSURE: 2142 -4528.03 -111.521 -74.8505 -112.386 -4518.76 15.945 -71.7781 12.4944 -4200.78 ENERGY: 2142 2569.0698 3599.2219 5572.7150 9.5470 -90323.5323 2127.2871 0.0000 0.0000 0.0000 -76445.6916 0.0000 -76445.6916 -76445.6916 0.0000 -4422.4101 -4415.8600 329585.6008 -4422.4101 -4415.8600 PRESSURE: 2143 -4524.05 -111.729 -73.874 -111.729 -4520.96 10.1558 -73.874 10.1558 -4207.84 GPRESSURE: 2143 -4524.23 -109.918 -75.841 -110.563 -4515.9 16.4448 -74.6488 12.1471 -4198.34 ENERGY: 2143 2569.5877 3600.2685 5572.7026 9.5220 -90327.1207 2128.0974 0.0000 0.0000 0.0000 -76446.9425 0.0000 -76446.9425 -76446.9425 0.0000 -4417.6165 -4412.8230 329585.6008 -4417.6165 -4412.8230 PRESSURE: 2144 -4515.43 -107.733 -75.8063 -107.733 -4517.2 9.41625 -75.8063 9.41625 -4207.15 GPRESSURE: 2144 -4516.47 -106.873 -77.8474 -107.065 -4510.51 17.2278 -80.4557 11.182 -4193.18 ENERGY: 2144 2575.1839 3603.5718 5572.7525 9.5435 -90334.4758 2130.4400 0.0000 0.0000 0.0000 -76442.9842 0.0000 -76442.9842 -76442.9842 0.0000 -4413.2604 -4406.7216 329585.6008 -4413.2604 -4406.7216 LINE MINIMIZER BRACKET: DX 0.000552403 0.00110481 DU -1.25097 3.95834 DUDX -4124.07 -331.225 7379.83 PRESSURE: 2145 -4522.83 -111.328 -74.0611 -111.328 -4520.22 10.099 -74.0611 10.099 -4207.48 GPRESSURE: 2145 -4523.41 -109.607 -76.0459 -110.206 -4515.33 16.5416 -75.2307 12.0736 -4197.84 ENERGY: 2145 2569.8728 3600.5261 5572.7031 9.5199 -90327.8258 2128.2876 0.0000 0.0000 0.0000 -76446.9162 0.0000 -76446.9162 -76446.9162 0.0000 -4416.8445 -4412.1936 329585.6008 -4416.8445 -4412.1936 LINE MINIMIZER BRACKET: DX 0.000552403 0.000110481 DU -1.25097 0.026313 DUDX -4124.07 -331.225 431.777 PRESSURE: 2146 -4523.69 -111.608 -73.9355 -111.608 -4520.7 10.1463 -73.9355 10.1463 -4207.74 GPRESSURE: 2146 -4523.99 -109.822 -75.9082 -110.454 -4515.7 16.4791 -74.8251 12.1332 -4198.21 ENERGY: 2146 2569.6643 3600.3417 5572.7026 9.5213 -90327.3180 2128.1518 0.0000 0.0000 0.0000 -76446.9362 0.0000 -76446.9362 -76446.9362 0.0000 -4417.3760 -4412.6318 329585.6008 -4417.3760 -4412.6318 LINE MINIMIZER BRACKET: DX 0.000552403 3.21342e-05 DU -1.25097 0.00630579 DUDX -4124.07 -331.225 -109.48 PRESSURE: 2147 -4524.05 -111.729 -73.874 -111.729 -4520.96 10.1558 -73.874 10.1558 -4207.84 GPRESSURE: 2147 -4524.23 -109.918 -75.841 -110.563 -4515.9 16.4448 -74.6488 12.1471 -4198.34 ENERGY: 2147 2569.5877 3600.2685 5572.7026 9.5220 -90327.1207 2128.0974 0.0000 0.0000 0.0000 -76446.9425 0.0000 -76446.9425 -76446.9425 0.0000 -4417.6165 -4412.8230 329585.6008 -4417.6165 -4412.8230 LINE MINIMIZER REDUCING GRADIENT FROM 7258.68 TO 7.25868 PRESSURE: 2148 -4521.25 -114.763 -73.5942 -114.763 -4506.32 12.0544 -73.5942 12.0544 -4204.72 GPRESSURE: 2148 -4525.71 -111.628 -73.7746 -112.807 -4506.96 17.8254 -74.3334 12.0634 -4196.92 ENERGY: 2148 2569.0895 3601.0793 5572.6062 9.4746 -90330.8750 2128.6553 0.0000 0.0000 0.0000 -76449.9701 0.0000 -76449.9701 -76449.9701 0.0000 -4410.7631 -4409.8604 329585.6008 -4410.7631 -4409.8604 PRESSURE: 2149 -4520.12 -117.869 -73.289 -117.869 -4493.35 13.8772 -73.289 13.8772 -4203.17 GPRESSURE: 2149 -4527.31 -113.445 -71.6279 -115.154 -4498.09 19.122 -73.9508 11.8865 -4195.58 ENERGY: 2149 2570.3234 3602.3843 5572.5351 9.4527 -90334.6837 2129.3899 0.0000 0.0000 0.0000 -76450.5982 0.0000 -76450.5982 -76450.5982 0.0000 -4405.5464 -4406.9933 329585.6008 -4405.5464 -4406.9933 PRESSURE: 2150 -4522.75 -124.058 -72.9423 -124.058 -4472.76 17.2553 -72.9423 17.2553 -4204.66 GPRESSURE: 2150 -4530.74 -117.14 -67.4573 -119.865 -4480.91 21.422 -73.3302 11.2292 -4193.09 TIMING: 2150 CPU: 861.548, 0.382104/step Wall: 861.548, 0.382104/step, 0.196359 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2150 2577.9926 3606.4762 5572.4692 9.4863 -90342.5051 2131.4130 0.0000 0.0000 0.0000 -76444.6679 0.0000 -76444.6679 -76444.6679 0.0000 -4400.0533 -4401.5797 329585.6008 -4400.0533 -4401.5797 LINE MINIMIZER BRACKET: DX 0.000580157 0.00116031 DU -0.628123 5.93039 DUDX -3169.17 928.814 9176.18 PRESSURE: 2151 -4520.2 -117.153 -73.3373 -117.153 -4496.15 13.4556 -73.3373 13.4556 -4203.38 GPRESSURE: 2151 -4526.9 -113.026 -72.1067 -114.61 -4500.09 18.8217 -74.0207 11.9299 -4195.87 ENERGY: 2151 2569.8848 3602.0392 5572.5493 9.4555 -90333.7762 2129.2043 0.0000 0.0000 0.0000 -76450.6432 0.0000 -76450.6432 -76450.6432 0.0000 -4406.5782 -4407.6188 329585.6008 -4406.5782 -4407.6188 LINE MINIMIZER BRACKET: DX 0.000446212 0.000133945 DU -0.673067 0.044944 DUDX -3169.17 -18.3021 928.814 PRESSURE: 2152 -4520.2 -117.22 -73.3315 -117.22 -4495.85 13.5086 -73.3315 13.5086 -4203.37 GPRESSURE: 2152 -4526.95 -113.064 -72.0581 -114.66 -4499.87 18.8624 -74.0129 11.9369 -4195.85 ENERGY: 2152 2569.9245 3602.0725 5572.5478 9.4552 -90333.8696 2129.2224 0.0000 0.0000 0.0000 -76450.6473 0.0000 -76450.6473 -76450.6473 0.0000 -4406.4744 -4407.5595 329585.6008 -4406.4744 -4407.5595 LINE MINIMIZER BRACKET: DX 1.33945e-05 0.00012055 DU -0.00408529 0.0490293 DUDX -18.3021 76.4174 928.814 PRESSURE: 2153 -4520.2 -117.213 -73.3326 -117.213 -4495.89 13.5026 -73.3326 13.5026 -4203.37 GPRESSURE: 2153 -4526.95 -113.059 -72.0635 -114.654 -4499.9 18.8574 -74.0144 11.9353 -4195.85 ENERGY: 2153 2569.9205 3602.0692 5572.5479 9.4552 -90333.8614 2129.2206 0.0000 0.0000 0.0000 -76450.6480 0.0000 -76450.6480 -76450.6480 0.0000 -4406.4861 -4407.5668 329585.6008 -4406.4861 -4407.5668 LINE MINIMIZER BRACKET: DX 1.20527e-05 1.34181e-06 DU -0.00483424 0.000748947 DUDX -18.3021 66.9346 76.4174 PRESSURE: 2154 -4520.21 -117.207 -73.3327 -117.207 -4495.92 13.4983 -73.3327 13.4983 -4203.37 GPRESSURE: 2154 -4526.95 -113.056 -72.0674 -114.65 -4499.92 18.8541 -74.0148 11.9352 -4195.86 ENERGY: 2154 2569.9169 3602.0662 5572.5481 9.4552 -90333.8548 2129.2190 0.0000 0.0000 0.0000 -76450.6495 0.0000 -76450.6495 -76450.6495 0.0000 -4406.4975 -4407.5743 329585.6008 -4406.4975 -4407.5743 LINE MINIMIZER BRACKET: DX 1.08474e-05 1.20527e-06 DU -0.00632847 0.00149423 DUDX -18.3021 58.4119 66.9346 PRESSURE: 2155 -4520.2 -117.201 -73.3357 -117.201 -4495.94 13.4955 -73.3357 13.4955 -4203.37 GPRESSURE: 2155 -4526.94 -113.053 -72.0739 -114.646 -4499.93 18.8523 -74.018 11.9359 -4195.86 ENERGY: 2155 2569.9136 3602.0634 5572.5482 9.4553 -90333.8454 2129.2175 0.0000 0.0000 0.0000 -76450.6474 0.0000 -76450.6474 -76450.6474 0.0000 -4406.5038 -4407.5770 329585.6008 -4406.5038 -4407.5770 LINE MINIMIZER BRACKET: DX 1.08474e-06 1.20527e-06 DU -0.00213319 0.00149423 DUDX 50.7527 58.4119 66.9346 PRESSURE: 2156 -4520.21 -117.207 -73.3327 -117.207 -4495.92 13.4983 -73.3327 13.4983 -4203.37 GPRESSURE: 2156 -4526.95 -113.056 -72.0674 -114.65 -4499.92 18.8541 -74.0148 11.9352 -4195.86 ENERGY: 2156 2569.9169 3602.0662 5572.5481 9.4552 -90333.8548 2129.2190 0.0000 0.0000 0.0000 -76450.6495 0.0000 -76450.6495 -76450.6495 0.0000 -4406.4975 -4407.5743 329585.6008 -4406.4975 -4407.5743 LINE MINIMIZER REDUCING GRADIENT FROM 7492.96 TO 7.49296 PRESSURE: 2157 -4516.35 -114.239 -75.6924 -114.239 -4495.2 13.6135 -75.6924 13.6135 -4193.93 GPRESSURE: 2157 -4526.26 -109.054 -73.4626 -111.226 -4502.66 18.1024 -76.2504 10.8539 -4192.8 ENERGY: 2157 2568.7162 3603.0767 5572.4223 9.4350 -90337.0198 2129.6891 0.0000 0.0000 0.0000 -76453.6805 0.0000 -76453.6805 -76453.6805 0.0000 -4401.8262 -4407.2401 329585.6008 -4401.8262 -4407.2401 PRESSURE: 2158 -4514.08 -111.273 -78.019 -111.273 -4496.21 13.6463 -78.019 13.6463 -4186.24 GPRESSURE: 2158 -4525.52 -105.09 -74.773 -107.818 -4505.45 17.2803 -78.4128 9.69596 -4189.95 ENERGY: 2158 2569.0828 3604.5626 5572.3210 9.4391 -90340.2067 2130.3259 0.0000 0.0000 0.0000 -76454.4754 0.0000 -76454.4754 -76454.4754 0.0000 -4398.8419 -4406.9753 329585.6008 -4398.8419 -4406.9753 PRESSURE: 2159 -4515.16 -105.402 -82.6993 -105.402 -4503.8 13.7802 -82.6993 13.7802 -4175.85 GPRESSURE: 2159 -4524.77 -97.2936 -77.291 -101.107 -4511.57 15.7302 -82.6642 7.44849 -4184.64 ENERGY: 2159 2574.5224 3608.9590 5572.1915 9.5197 -90346.9461 2132.1258 0.0000 0.0000 0.0000 -76449.6277 0.0000 -76449.6277 -76449.6277 0.0000 -4398.2694 -4406.9957 329585.6008 -4398.2694 -4406.9957 LINE MINIMIZER BRACKET: DX 0.000550727 0.00110145 DU -0.794858 4.84769 DUDX -3535.81 431.496 8426.05 PRESSURE: 2160 -4514.26 -111.609 -77.7442 -111.609 -4495.96 13.6315 -77.7442 13.6315 -4187.04 GPRESSURE: 2160 -4525.61 -105.54 -74.6177 -108.205 -4505.09 17.363 -78.1591 9.81905 -4190.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 2568.9608 3604.3674 5572.3314 9.4374 -90339.8282 2130.2440 0.0000 0.0000 0.0000 -76454.4873 0.0000 -76454.4873 -76454.4873 0.0000 -4399.0871 -4406.9900 329585.6008 -4399.0871 -4406.9900 LINE MINIMIZER BRACKET: DX 0.00048735 6.3377e-05 DU -0.806805 0.0119475 DUDX -3535.81 -25.8907 431.496 PRESSURE: 2161 -4514.24 -111.573 -77.7717 -111.573 -4495.99 13.6292 -77.7717 13.6292 -4186.97 GPRESSURE: 2161 -4525.6 -105.492 -74.6332 -108.163 -4505.13 17.3505 -78.1849 9.80338 -4190.25 ENERGY: 2161 2568.9720 3604.3866 5572.3304 9.4375 -90339.8699 2130.2521 0.0000 0.0000 0.0000 -76454.4913 0.0000 -76454.4913 -76454.4913 0.0000 -4399.0662 -4406.9931 329585.6008 -4399.0662 -4406.9931 LINE MINIMIZER BRACKET: DX 6.3377e-06 5.70393e-05 DU -0.00397431 0.0159218 DUDX -25.8907 19.8865 431.496 PRESSURE: 2162 -4514.24 -111.574 -77.7715 -111.574 -4495.99 13.6305 -77.7715 13.6305 -4186.98 GPRESSURE: 2162 -4525.61 -105.495 -74.634 -108.166 -4505.12 17.3527 -78.1848 9.806 -4190.25 ENERGY: 2162 2568.9709 3604.3847 5572.3305 9.4375 -90339.8661 2130.2513 0.0000 0.0000 0.0000 -76454.4912 0.0000 -76454.4912 -76454.4912 0.0000 -4399.0686 -4406.9932 329585.6008 -4399.0686 -4406.9932 LINE MINIMIZER BRACKET: DX 6.3377e-07 5.70393e-05 DU -6.35762e-05 0.0159218 DUDX 15.3264 19.8865 431.496 PRESSURE: 2163 -4514.24 -111.573 -77.7717 -111.573 -4495.99 13.6292 -77.7717 13.6292 -4186.97 GPRESSURE: 2163 -4525.6 -105.492 -74.6332 -108.163 -4505.13 17.3505 -78.1849 9.80338 -4190.25 ENERGY: 2163 2568.9720 3604.3866 5572.3304 9.4375 -90339.8699 2130.2521 0.0000 0.0000 0.0000 -76454.4913 0.0000 -76454.4913 -76454.4913 0.0000 -4399.0662 -4406.9931 329585.6008 -4399.0662 -4406.9931 LINE MINIMIZER REDUCING GRADIENT FROM 7657.61 TO 7.65761 PRESSURE: 2164 -4516.11 -109.436 -74.9436 -109.436 -4495.74 10.5424 -74.9436 10.5424 -4188.6 GPRESSURE: 2164 -4526.22 -103.37 -72.6622 -106.627 -4501.52 13.9604 -77.0643 7.45004 -4193.67 ENERGY: 2164 2567.2793 3605.3087 5572.2354 9.4084 -90342.9657 2131.0391 0.0000 0.0000 0.0000 -76457.6948 0.0000 -76457.6948 -76457.6948 0.0000 -4400.1509 -4407.1368 329585.6008 -4400.1509 -4407.1368 PRESSURE: 2165 -4519.96 -107.265 -72.1725 -107.265 -4497.3 7.37366 -72.1725 7.37366 -4192.03 GPRESSURE: 2165 -4527.14 -101.248 -70.7156 -105.08 -4498.02 10.491 -75.9711 5.0194 -4197.33 ENERGY: 2165 2566.9239 3606.5812 5572.1643 9.4011 -90346.2396 2131.9901 0.0000 0.0000 0.0000 -76459.1790 0.0000 -76459.1790 -76459.1790 0.0000 -4403.0956 -4407.4969 329585.6008 -4403.0956 -4407.4969 PRESSURE: 2166 -4532.55 -103.055 -66.8111 -103.055 -4505.72 1.14217 -66.8111 1.14217 -4203.58 GPRESSURE: 2166 -4528.81 -97.2356 -66.8931 -102.185 -4491.14 3.65898 -73.889 0.266503 -4204.75 ENERGY: 2166 2570.2473 3610.1765 5572.0930 9.4513 -90352.8135 2134.4155 0.0000 0.0000 0.0000 -76456.4299 0.0000 -76456.4299 -76456.4299 0.0000 -4413.9505 -4408.2328 329585.6008 -4413.9505 -4408.2328 LINE MINIMIZER BRACKET: DX 0.000542392 0.00108478 DU -1.48418 2.74905 DUDX -4289.82 -898.748 5975.31 PRESSURE: 2167 -4521.19 -106.705 -71.5027 -106.705 -4498.01 6.58959 -71.5027 6.58959 -4193.12 GPRESSURE: 2167 -4527.33 -100.707 -70.2533 -104.683 -4497.12 9.62613 -75.7331 4.4312 -4198.23 ENERGY: 2167 2567.0523 3606.9722 5572.1496 9.4028 -90347.0709 2132.2671 0.0000 0.0000 0.0000 -76459.2270 0.0000 -76459.2270 -76459.2270 0.0000 -4404.1084 -4407.5591 329585.6008 -4404.1084 -4407.5591 LINE MINIMIZER BRACKET: DX 0.000141999 0.000942786 DU -0.0480199 2.79707 DUDX -898.748 -6.86806 5975.31 LINE MINIMIZER REDUCING GRADIENT FROM 7971.56 TO 7.97156 PRESSURE: 2168 -4527.01 -109.67 -71.6252 -109.67 -4507.04 4.10359 -71.6252 4.10359 -4197.7 GPRESSURE: 2168 -4528.89 -103.57 -69.9671 -107.727 -4502.22 6.57995 -76.9095 2.84892 -4198.28 ENERGY: 2168 2566.9259 3606.7723 5572.0423 9.3683 -90350.8735 2133.2291 0.0000 0.0000 0.0000 -76462.5355 0.0000 -76462.5355 -76462.5355 0.0000 -4410.5855 -4409.7963 329585.6008 -4410.5855 -4409.7963 PRESSURE: 2169 -4534.63 -112.542 -71.7488 -112.542 -4517.98 1.48699 -71.7488 1.48699 -4203.87 GPRESSURE: 2169 -4530.51 -106.353 -69.6525 -110.697 -4507.46 3.41827 -78.075 1.15616 -4198.31 ENERGY: 2169 2568.1094 3606.9253 5571.9543 9.3476 -90354.7365 2134.3725 0.0000 0.0000 0.0000 -76464.0274 0.0000 -76464.0274 -76464.0274 0.0000 -4418.8257 -4412.0910 329585.6008 -4418.8257 -4412.0910 PRESSURE: 2170 -4555.07 -118.548 -72.0724 -118.548 -4545.52 -3.76687 -72.0724 -3.76687 -4221.19 GPRESSURE: 2170 -4533.75 -112.237 -69.0326 -116.921 -4518.25 -2.89797 -80.4398 -2.22269 -4198.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 2574.4385 3608.2915 5571.8365 9.3465 -90362.6601 2137.2400 0.0000 0.0000 0.0000 -76461.5069 0.0000 -76461.5069 -76461.5069 0.0000 -4440.5948 -4416.8438 329585.6008 -4440.5948 -4416.8438 LINE MINIMIZER BRACKET: DX 0.000528236 0.00105647 DU -1.4919 2.52051 DUDX -4548.81 -1095.04 5938.03 PRESSURE: 2171 -4537.32 -113.46 -71.7718 -113.46 -4521.86 0.651237 -71.7718 0.651237 -4206.13 GPRESSURE: 2171 -4530.95 -107.248 -69.5318 -111.644 -4509.18 2.41271 -78.4193 0.611934 -4198.3 ENERGY: 2171 2568.7536 3607.0465 5571.9306 9.3438 -90355.9523 2134.7711 0.0000 0.0000 0.0000 -76464.1066 0.0000 -76464.1066 -76464.1066 0.0000 -4421.7679 -4412.8083 329585.6008 -4421.7679 -4412.8083 LINE MINIMIZER BRACKET: DX 0.000166179 0.000890294 DU -0.0791839 2.59969 DUDX -1095.04 -0.976826 5938.03 LINE MINIMIZER REDUCING GRADIENT FROM 7833.8 TO 7.8338 PRESSURE: 2172 -4543.06 -110.929 -73.0655 -110.929 -4527.86 2.34542 -73.0655 2.34542 -4208.92 GPRESSURE: 2172 -4535.04 -105.139 -68.1422 -109.005 -4515.32 3.18513 -77.8268 2.77964 -4201.23 ENERGY: 2172 2569.2960 3605.8323 5571.7540 9.3717 -90359.1190 2135.6894 0.0000 0.0000 0.0000 -76467.1756 0.0000 -76467.1756 -76467.1756 0.0000 -4426.6127 -4417.1979 329585.6008 -4426.6127 -4417.1979 PRESSURE: 2173 -4550.52 -108.517 -74.413 -108.517 -4535.68 3.94113 -74.413 3.94113 -4213.29 GPRESSURE: 2173 -4539.15 -103.155 -66.7765 -106.48 -4521.55 3.89196 -77.2688 4.87977 -4204.16 ENERGY: 2173 2571.4729 3604.9734 5571.5950 9.4169 -90362.2846 2136.8006 0.0000 0.0000 0.0000 -76468.0258 0.0000 -76468.0258 -76468.0258 0.0000 -4433.1658 -4421.6189 329585.6008 -4433.1658 -4421.6189 PRESSURE: 2174 -4570.92 -103.74 -77.2559 -103.74 -4556.82 6.90335 -77.2559 6.90335 -4226.95 GPRESSURE: 2174 -4547.67 -99.2511 -64.115 -101.467 -4534.24 5.1464 -76.2749 8.92884 -4210.26 ENERGY: 2174 2580.7478 3604.3253 5571.3302 9.5592 -90368.7745 2139.6375 0.0000 0.0000 0.0000 -76463.1745 0.0000 -76463.1745 -76463.1745 0.0000 -4451.5632 -4430.7247 329585.6008 -4451.5632 -4430.7247 LINE MINIMIZER BRACKET: DX 0.00052853 0.00105706 DU -0.850215 4.85131 DUDX -3741.27 375.604 8718 PRESSURE: 2175 -4549.72 -108.77 -74.2891 -108.77 -4534.83 3.77977 -74.2891 3.77977 -4212.88 GPRESSURE: 2175 -4538.76 -103.364 -66.9242 -106.744 -4520.94 3.81754 -77.3359 4.66762 -4203.96 ENERGY: 2175 2571.1816 3605.0433 5571.6101 9.4116 -90362.0041 2136.6806 0.0000 0.0000 0.0000 -76468.0770 0.0000 -76468.0770 -76468.0770 0.0000 -4432.4759 -4421.2186 329585.6008 -4432.4759 -4421.2186 LINE MINIMIZER BRACKET: DX 0.000475677 5.2853e-05 DU -0.901398 0.0511826 DUDX -3741.27 -37.4659 375.604 PRESSURE: 2176 -4549.8 -108.741 -74.3023 -108.741 -4534.92 3.79471 -74.3023 3.79471 -4212.92 GPRESSURE: 2176 -4538.8 -103.34 -66.9103 -106.715 -4521.01 3.82378 -77.3298 4.68753 -4203.98 ENERGY: 2176 2571.2100 3605.0362 5571.6086 9.4121 -90362.0347 2136.6925 0.0000 0.0000 0.0000 -76468.0753 0.0000 -76468.0753 -76468.0753 0.0000 -4432.5471 -4421.2615 329585.6008 -4432.5471 -4421.2615 LINE MINIMIZER BRACKET: DX 0.000475677 5.2853e-06 DU -0.901398 0.00161762 DUDX -3741.27 -37.4659 3.82727 LINE MINIMIZER REDUCING GRADIENT FROM 8037.58 TO 8.03758 PRESSURE: 2177 -4547.65 -110.877 -73.186 -110.877 -4527.66 4.19652 -73.186 4.19652 -4215.51 GPRESSURE: 2177 -4536.34 -106.691 -64.2029 -110.142 -4514.79 3.24767 -74.9216 5.04698 -4207.44 ENERGY: 2177 2570.5592 3603.4999 5571.4606 9.4882 -90364.0270 2137.8693 0.0000 0.0000 0.0000 -76471.1498 0.0000 -76471.1498 -76471.1498 0.0000 -4430.2713 -4419.5190 329585.6008 -4430.2713 -4419.5190 PRESSURE: 2178 -4547.17 -112.902 -72.1658 -112.902 -4522.24 4.51767 -72.1658 4.51767 -4219.75 GPRESSURE: 2178 -4533.77 -109.926 -61.5979 -113.457 -4508.63 2.62742 -72.6281 5.36672 -4210.94 ENERGY: 2178 2571.4663 3602.3678 5571.3339 9.5902 -90366.0031 2139.2509 0.0000 0.0000 0.0000 -76471.9940 0.0000 -76471.9940 -76471.9940 0.0000 -4429.7186 -4417.7785 329585.6008 -4429.7186 -4417.7785 PRESSURE: 2179 -4551.77 -117.199 -70.1797 -117.199 -4517.17 5.0102 -70.1797 5.0102 -4233.49 GPRESSURE: 2179 -4528.88 -116.634 -56.4257 -120.301 -4496.72 1.35488 -68.1402 5.97952 -4218.34 ENERGY: 2179 2577.9567 3601.3186 5571.1445 9.8714 -90370.2333 2142.6643 0.0000 0.0000 0.0000 -76467.2779 0.0000 -76467.2779 -76467.2779 0.0000 -4434.1426 -4414.6463 329585.6008 -4434.1426 -4414.6463 LINE MINIMIZER BRACKET: DX 0.000517312 0.00103462 DU -0.844197 4.71609 DUDX -3859.98 334.72 8807.12 PRESSURE: 2180 -4547.13 -112.693 -72.2669 -112.693 -4522.68 4.50679 -72.2669 4.50679 -4219.24 GPRESSURE: 2180 -4534.01 -109.595 -61.8569 -113.121 -4509.23 2.70814 -72.8559 5.35278 -4210.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 2571.3055 3602.4628 5571.3457 9.5788 -90365.7950 2139.1033 0.0000 0.0000 0.0000 -76471.9989 0.0000 -76471.9989 -76471.9989 0.0000 -4429.6833 -4417.9390 329585.6008 -4429.6833 -4417.9390 LINE MINIMIZER BRACKET: DX 0.000465581 5.17312e-05 DU -0.849166 0.00496887 DUDX -3859.98 -85.7415 334.72 PRESSURE: 2181 -4547.14 -112.753 -72.2437 -112.753 -4522.58 4.50431 -72.2437 4.50431 -4219.38 GPRESSURE: 2181 -4533.96 -109.683 -61.7967 -113.21 -4509.09 2.68305 -72.8023 5.35033 -4210.68 ENERGY: 2181 2571.3420 3602.4401 5571.3429 9.5815 -90365.8514 2139.1379 0.0000 0.0000 0.0000 -76472.0071 0.0000 -76472.0071 -76472.0071 0.0000 -4429.6986 -4417.9093 329585.6008 -4429.6986 -4417.9093 LINE MINIMIZER BRACKET: DX 1.21993e-05 3.95319e-05 DU -0.00814831 0.0131172 DUDX -85.7415 13.3278 334.72 PRESSURE: 2182 -4547.14 -112.748 -72.2448 -112.748 -4522.59 4.50307 -72.2448 4.50307 -4219.36 GPRESSURE: 2182 -4533.96 -109.675 -61.8014 -113.202 -4509.1 2.68402 -72.8064 5.34902 -4210.67 ENERGY: 2182 2571.3383 3602.4423 5571.3432 9.5812 -90365.8465 2139.1344 0.0000 0.0000 0.0000 -76472.0070 0.0000 -76472.0070 -76472.0070 0.0000 -4429.6978 -4417.9128 329585.6008 -4429.6978 -4417.9128 LINE MINIMIZER BRACKET: DX 1.21993e-06 3.95319e-05 DU -8.94175e-05 0.0131172 DUDX 3.42055 13.3278 334.72 PRESSURE: 2183 -4547.14 -112.753 -72.2437 -112.753 -4522.58 4.50431 -72.2437 4.50431 -4219.38 GPRESSURE: 2183 -4533.96 -109.683 -61.7967 -113.21 -4509.09 2.68305 -72.8023 5.35033 -4210.68 ENERGY: 2183 2571.3420 3602.4401 5571.3429 9.5815 -90365.8514 2139.1379 0.0000 0.0000 0.0000 -76472.0071 0.0000 -76472.0071 -76472.0071 0.0000 -4429.6986 -4417.9093 329585.6008 -4429.6986 -4417.9093 LINE MINIMIZER REDUCING GRADIENT FROM 7214.85 TO 7.21485 PRESSURE: 2184 -4541.84 -114.247 -74.8173 -114.247 -4522.04 3.35897 -74.8173 3.35897 -4215.54 GPRESSURE: 2184 -4528.57 -112.509 -66.5881 -116.742 -4507.9 0.869114 -77.4985 4.26469 -4205.17 ENERGY: 2184 2570.1511 3601.6830 5571.2875 9.6169 -90368.2162 2140.6617 0.0000 0.0000 0.0000 -76474.8160 0.0000 -76474.8160 -76474.8160 0.0000 -4426.4764 -4413.8773 329585.6008 -4426.4764 -4413.8773 PRESSURE: 2185 -4538.42 -115.854 -77.4599 -115.854 -4523.2 2.16711 -77.4599 2.16711 -4213.43 GPRESSURE: 2185 -4523.44 -115.421 -71.435 -120.361 -4506.76 -0.958266 -82.2596 3.16653 -4199.91 ENERGY: 2185 2570.4495 3601.3475 5571.2519 9.6699 -90370.7365 2142.3746 0.0000 0.0000 0.0000 -76475.6431 0.0000 -76475.6431 -76475.6431 0.0000 -4425.0151 -4410.0400 329585.6008 -4425.0151 -4410.0400 PRESSURE: 2186 -4536.31 -119.215 -82.9326 -119.215 -4530.35 -0.440184 -82.9326 -0.440184 -4213.43 GPRESSURE: 2186 -4513.12 -121.319 -81.2743 -127.658 -4504.39 -4.75185 -91.9646 0.831462 -4189.27 ENERGY: 2186 2575.5343 3601.9408 5571.2399 9.8289 -90375.6839 2146.3965 0.0000 0.0000 0.0000 -76470.7435 0.0000 -76470.7435 -76470.7435 0.0000 -4426.6983 -4402.2603 329585.6008 -4426.6983 -4402.2603 LINE MINIMIZER BRACKET: DX 0.000541153 0.00108231 DU -0.827171 4.89965 DUDX -3363.84 506.921 8331.92 PRESSURE: 2187 -4538.71 -115.632 -77.1433 -115.632 -4522.9 2.35169 -77.1433 2.35169 -4213.58 GPRESSURE: 2187 -4524.04 -115.039 -70.8433 -119.894 -4506.83 -0.69425 -81.679 3.33882 -4200.53 ENERGY: 2187 2570.3311 3601.3663 5571.2552 9.6624 -90370.3808 2142.1508 0.0000 0.0000 0.0000 -76475.6151 0.0000 -76475.6151 -76475.6151 0.0000 -4425.0620 -4410.4669 329585.6008 -4425.0620 -4410.4669 LINE MINIMIZER BRACKET: DX 6.73858e-05 0.00108231 DU -0.0280296 4.89965 DUDX 23.7561 506.921 8331.92 PRESSURE: 2188 -4538.42 -115.854 -77.4599 -115.854 -4523.2 2.16711 -77.4599 2.16711 -4213.43 GPRESSURE: 2188 -4523.44 -115.421 -71.435 -120.361 -4506.76 -0.958266 -82.2596 3.16653 -4199.91 ENERGY: 2188 2570.4495 3601.3475 5571.2519 9.6699 -90370.7365 2142.3746 0.0000 0.0000 0.0000 -76475.6431 0.0000 -76475.6431 -76475.6431 0.0000 -4425.0151 -4410.0400 329585.6008 -4425.0151 -4410.0400 LINE MINIMIZER REDUCING GRADIENT FROM 6412.83 TO 6.41283 PRESSURE: 2189 -4534.6 -115.5 -76.8305 -115.5 -4512.04 1.37911 -76.8305 1.37911 -4205.56 GPRESSURE: 2189 -4523.45 -114.709 -71.1145 -119.709 -4498.4 -2.27991 -81.7314 2.20295 -4192.63 ENERGY: 2189 2570.4782 3601.2020 5571.1713 9.5949 -90374.2975 2143.6595 0.0000 0.0000 0.0000 -76478.1917 0.0000 -76478.1917 -76478.1917 0.0000 -4417.3965 -4404.8259 329585.6008 -4417.3965 -4404.8259 PRESSURE: 2190 -4532.4 -115.175 -76.1937 -115.175 -4502.62 0.646544 -76.1937 0.646544 -4199.19 GPRESSURE: 2190 -4523.58 -113.996 -70.7761 -119.045 -4490.22 -3.52256 -81.1879 1.31278 -4185.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 2571.7281 3601.3957 5571.1078 9.5314 -90377.9861 2145.1144 0.0000 0.0000 0.0000 -76479.1086 0.0000 -76479.1086 -76479.1086 0.0000 -4411.4027 -4399.7589 329585.6008 -4411.4027 -4399.7589 PRESSURE: 2191 -4532.89 -114.666 -75.1985 -114.666 -4488.46 -1.00508 -75.1985 -1.00508 -4190.88 GPRESSURE: 2191 -4524.18 -112.614 -70.3368 -117.734 -4473.84 -6.12008 -80.3942 -0.585163 -4171.5 ENERGY: 2191 2577.9090 3602.8015 5571.0318 9.4394 -90385.5798 2148.5616 0.0000 0.0000 0.0000 -76475.8366 0.0000 -76475.8366 -76475.8366 0.0000 -4404.0751 -4389.8394 329585.6008 -4404.0751 -4389.8394 LINE MINIMIZER BRACKET: DX 0.000548669 0.00109734 DU -0.916899 3.27196 DUDX -3287.62 -143.81 6217.94 PRESSURE: 2192 -4532.16 -115.114 -76.0833 -115.114 -4500.88 0.4653 -76.0833 0.4653 -4198.11 GPRESSURE: 2192 -4523.62 -113.854 -70.7237 -118.914 -4488.55 -3.80349 -81.1 1.10474 -4184.09 ENERGY: 2192 2572.1249 3601.4752 5571.0971 9.5202 -90378.7276 2145.4264 0.0000 0.0000 0.0000 -76479.0838 0.0000 -76479.0838 -76479.0838 0.0000 -4410.3851 -4398.7493 329585.6008 -4410.3851 -4398.7493 LINE MINIMIZER BRACKET: DX 0.000548669 0.000109734 DU -0.916899 0.0247694 DUDX -3287.62 -143.81 487.353 PRESSURE: 2193 -4532.36 -115.156 -76.1769 -115.156 -4502.27 0.61409 -76.1769 0.61409 -4199.01 GPRESSURE: 2193 -4523.6 -113.963 -70.77 -119.013 -4489.89 -3.57376 -81.1761 1.27559 -4185.24 ENERGY: 2193 2571.8014 3601.4101 5571.1057 9.5292 -90378.1406 2145.1746 0.0000 0.0000 0.0000 -76479.1196 0.0000 -76479.1196 -76479.1196 0.0000 -4411.2122 -4399.5749 329585.6008 -4411.2122 -4399.5749 LINE MINIMIZER BRACKET: DX 2.13524e-05 8.83814e-05 DU -0.0110271 0.0357965 DUDX -143.81 -21.2112 487.353 PRESSURE: 2194 -4532.33 -115.146 -76.1725 -115.146 -4502.12 0.605905 -76.1725 0.605905 -4198.92 GPRESSURE: 2194 -4523.59 -113.947 -70.7704 -118.998 -4489.74 -3.58937 -81.1735 1.26504 -4185.13 ENERGY: 2194 2571.8324 3601.4162 5571.1048 9.5283 -90378.1963 2145.1995 0.0000 0.0000 0.0000 -76479.1151 0.0000 -76479.1151 -76479.1151 0.0000 -4411.1242 -4399.4886 329585.6008 -4411.1242 -4399.4886 LINE MINIMIZER BRACKET: DX 2.13524e-05 8.83814e-06 DU -0.0110271 0.00452234 DUDX -143.81 -21.2112 29.6406 PRESSURE: 2195 -4532.36 -115.155 -76.1777 -115.155 -4502.25 0.612876 -76.1777 0.612876 -4199 GPRESSURE: 2195 -4523.59 -113.961 -70.7712 -119.011 -4489.87 -3.576 -81.1771 1.27391 -4185.23 ENERGY: 2195 2571.8045 3601.4107 5571.1056 9.5291 -90378.1443 2145.1770 0.0000 0.0000 0.0000 -76479.1173 0.0000 -76479.1173 -76479.1173 0.0000 -4411.2012 -4399.5642 329585.6008 -4411.2012 -4399.5642 LINE MINIMIZER BRACKET: DX 2.13524e-05 8.83814e-07 DU -0.0110271 0.00229262 DUDX -143.81 -21.2112 -16.1468 PRESSURE: 2196 -4532.36 -115.156 -76.1769 -115.156 -4502.27 0.61409 -76.1769 0.61409 -4199.01 GPRESSURE: 2196 -4523.6 -113.963 -70.77 -119.013 -4489.89 -3.57376 -81.1761 1.27559 -4185.24 ENERGY: 2196 2571.8014 3601.4101 5571.1057 9.5292 -90378.1406 2145.1746 0.0000 0.0000 0.0000 -76479.1196 0.0000 -76479.1196 -76479.1196 0.0000 -4411.2122 -4399.5749 329585.6008 -4411.2122 -4399.5749 LINE MINIMIZER REDUCING GRADIENT FROM 6633.78 TO 6.63378 PRESSURE: 2197 -4522.26 -116.454 -80.5321 -116.454 -4496.37 0.610322 -80.5321 0.610322 -4198.6 GPRESSURE: 2197 -4520.37 -114.408 -71.9865 -119.498 -4492.3 -4.30119 -82.2888 0.676887 -4189.23 ENERGY: 2197 2571.7124 3601.8215 5571.0231 9.4530 -90382.2975 2146.4391 0.0000 0.0000 0.0000 -76481.8484 0.0000 -76481.8484 -76481.8484 0.0000 -4405.7439 -4400.6315 329585.6008 -4405.7439 -4400.6315 PRESSURE: 2198 -4513.76 -117.724 -84.9906 -117.724 -4491.99 0.613933 -84.9906 0.613933 -4199.77 GPRESSURE: 2198 -4517.25 -114.798 -73.2926 -119.909 -4494.74 -4.981 -83.4962 0.104828 -4193.44 ENERGY: 2198 2572.9904 3602.6152 5570.9615 9.3958 -90386.5419 2147.8700 0.0000 0.0000 0.0000 -76482.7089 0.0000 -76482.7089 -76482.7089 0.0000 -4401.8391 -4401.8106 329585.6008 -4401.8391 -4401.8106 PRESSURE: 2199 -4501.29 -120.536 -93.6247 -120.536 -4487.99 0.233869 -93.6247 0.233869 -4206.03 GPRESSURE: 2199 -4511.14 -115.741 -75.5888 -120.876 -4499.84 -6.6192 -85.637 -1.33365 -4201.79 ENERGY: 2199 2579.6515 3605.3512 5570.9013 9.3389 -90395.0708 2151.2563 0.0000 0.0000 0.0000 -76478.5717 0.0000 -76478.5717 -76478.5717 0.0000 -4398.4368 -4404.2573 329585.6008 -4398.4368 -4404.2573 LINE MINIMIZER BRACKET: DX 0.000554676 0.00110935 DU -0.860553 4.13723 DUDX -3187.79 270.281 7243.18 PRESSURE: 2200 -4514.55 -117.588 -84.5536 -117.588 -4492.36 0.61286 -84.5536 0.61286 -4199.56 GPRESSURE: 2200 -4517.56 -114.752 -73.1727 -119.859 -4494.49 -4.91393 -83.3823 0.157719 -4192.99 TIMING: 2200 CPU: 880.757, 0.384161/step Wall: 880.757, 0.384161/step, 0.192081 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200 2572.8011 3602.5186 5570.9667 9.4007 -90386.1095 2147.7192 0.0000 0.0000 0.0000 -76482.7032 0.0000 -76482.7032 -76482.7032 0.0000 -4402.1547 -4401.6825 329585.6008 -4402.1547 -4401.6825 LINE MINIMIZER BRACKET: DX 5.54676e-05 0.00110935 DU -0.00575997 4.13723 DUDX -76.0728 270.281 7243.18 PRESSURE: 2201 -4514.04 -117.668 -84.8285 -117.668 -4492.12 0.622694 -84.8285 0.622694 -4199.69 GPRESSURE: 2201 -4517.37 -114.775 -73.2446 -119.884 -4494.64 -4.94758 -83.4515 0.133312 -4193.28 ENERGY: 2201 2572.9204 3602.5799 5570.9634 9.3976 -90386.3850 2147.8153 0.0000 0.0000 0.0000 -76482.7085 0.0000 -76482.7085 -76482.7085 0.0000 -4401.9507 -4401.7633 329585.6008 -4401.9507 -4401.7633 LINE MINIMIZER BRACKET: DX 2.00359e-05 0.00110935 DU -0.00046297 4.13723 DUDX 145.042 270.281 7243.18 PRESSURE: 2202 -4513.76 -117.724 -84.9906 -117.724 -4491.99 0.613933 -84.9906 0.613933 -4199.77 GPRESSURE: 2202 -4517.25 -114.798 -73.2926 -119.909 -4494.74 -4.981 -83.4962 0.104828 -4193.44 ENERGY: 2202 2572.9904 3602.6152 5570.9615 9.3958 -90386.5419 2147.8700 0.0000 0.0000 0.0000 -76482.7089 0.0000 -76482.7089 -76482.7089 0.0000 -4401.8391 -4401.8106 329585.6008 -4401.8391 -4401.8106 LINE MINIMIZER REDUCING GRADIENT FROM 7393.71 TO 7.39371 PRESSURE: 2203 -4506.9 -117.289 -85.2069 -117.289 -4486.39 1.21142 -85.2069 1.21142 -4190.69 GPRESSURE: 2203 -4515.36 -113.873 -73.9965 -118.991 -4494.58 -4.47932 -83.304 0.591179 -4189.7 ENERGY: 2203 2571.8570 3603.2846 5570.8974 9.3373 -90390.4667 2149.5334 0.0000 0.0000 0.0000 -76485.5570 0.0000 -76485.5570 -76485.5570 0.0000 -4394.6564 -4399.8793 329585.6008 -4394.6564 -4399.8793 PRESSURE: 2204 -4501.8 -116.964 -85.3726 -116.964 -4482.62 1.80372 -85.3726 1.80372 -4183.16 GPRESSURE: 2204 -4513.53 -113.002 -74.631 -118.122 -4494.5 -3.93526 -83.0626 1.10716 -4185.95 ENERGY: 2204 2572.0440 3604.3578 5570.8576 9.2993 -90394.4368 2151.3939 0.0000 0.0000 0.0000 -76486.4842 0.0000 -76486.4842 -76486.4842 0.0000 -4389.1945 -4397.9934 329585.6008 -4389.1945 -4397.9934 PRESSURE: 2205 -4497.15 -116.5 -85.7836 -116.5 -4480.4 2.86759 -85.7836 2.86759 -4172.96 GPRESSURE: 2205 -4510.3 -111.274 -75.93 -116.353 -4494.31 -2.83787 -82.6472 2.12585 -4178.65 ENERGY: 2205 2576.3863 3607.7180 5570.8508 9.2856 -90402.5936 2155.7389 0.0000 0.0000 0.0000 -76482.6139 0.0000 -76482.6139 -76482.6139 0.0000 -4383.5029 -4394.4232 329585.6008 -4383.5029 -4394.4232 LINE MINIMIZER BRACKET: DX 0.000509764 0.00101953 DU -0.927288 3.8703 DUDX -3641.27 128.043 7749.35 PRESSURE: 2206 -4502.24 -116.975 -85.3555 -116.975 -4482.89 1.74988 -85.3555 1.74988 -4183.81 GPRESSURE: 2206 -4513.72 -113.07 -74.5671 -118.189 -4494.48 -3.98552 -83.0862 1.06022 -4186.29 ENERGY: 2206 2571.9658 3604.2323 5570.8605 9.3021 -90394.0215 2151.1988 0.0000 0.0000 0.0000 -76486.4619 0.0000 -76486.4619 -76486.4619 0.0000 -4389.6444 -4398.1615 329585.6008 -4389.6444 -4398.1615 LINE MINIMIZER BRACKET: DX 5.09764e-05 0.00101953 DU -0.0223129 3.8703 DUDX -249.615 128.043 7749.35 PRESSURE: 2207 -4501.85 -116.967 -85.3663 -116.967 -4482.65 1.79642 -85.3663 1.79642 -4183.23 GPRESSURE: 2207 -4513.54 -113.012 -74.6195 -118.132 -4494.49 -3.94248 -83.0612 1.1003 -4185.99 ENERGY: 2207 2572.0345 3604.3434 5570.8579 9.2996 -90394.3863 2151.3717 0.0000 0.0000 0.0000 -76486.4792 0.0000 -76486.4792 -76486.4792 0.0000 -4389.2404 -4398.0083 329585.6008 -4389.2404 -4398.0083 LINE MINIMIZER BRACKET: DX 5.76857e-06 0.00101953 DU -0.00506029 3.8703 DUDX 85.2897 128.043 7749.35 PRESSURE: 2208 -4501.8 -116.964 -85.3726 -116.964 -4482.62 1.80372 -85.3726 1.80372 -4183.16 GPRESSURE: 2208 -4513.53 -113.002 -74.631 -118.122 -4494.5 -3.93526 -83.0626 1.10716 -4185.95 ENERGY: 2208 2572.0440 3604.3578 5570.8576 9.2993 -90394.4368 2151.3939 0.0000 0.0000 0.0000 -76486.4842 0.0000 -76486.4842 -76486.4842 0.0000 -4389.1945 -4397.9934 329585.6008 -4389.1945 -4397.9934 LINE MINIMIZER REDUCING GRADIENT FROM 6851.99 TO 6.85199 PRESSURE: 2209 -4501.14 -119.147 -82.4078 -119.147 -4479.4 0.429867 -82.4078 0.429867 -4178.41 GPRESSURE: 2209 -4512.63 -113.76 -75.5055 -118.132 -4487.97 -4.76304 -82.8512 0.0769838 -4181.27 ENERGY: 2209 2570.2033 3605.0104 5570.7581 9.2888 -90397.6300 2153.0618 0.0000 0.0000 0.0000 -76489.3077 0.0000 -76489.3077 -76489.3077 0.0000 -4386.3182 -4393.9564 329585.6008 -4386.3182 -4393.9564 PRESSURE: 2210 -4502.2 -121.376 -79.6455 -121.376 -4477.69 -0.869598 -79.6455 -0.869598 -4175.23 GPRESSURE: 2210 -4511.86 -114.513 -76.5623 -118.123 -4481.32 -5.48903 -82.8316 -0.859389 -4176.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 2569.6067 3606.0084 5570.6796 9.2998 -90400.8751 2154.9051 0.0000 0.0000 0.0000 -76490.3755 0.0000 -76490.3755 -76490.3755 0.0000 -4385.0435 -4389.9636 329585.6008 -4385.0435 -4389.9636 PRESSURE: 2211 -4509.23 -126.005 -74.0315 -126.005 -4479.66 -3.68798 -74.0315 -3.68798 -4172.92 GPRESSURE: 2211 -4510.38 -116.038 -78.5496 -118.073 -4468.48 -7.02816 -82.7133 -2.88062 -4167.35 ENERGY: 2211 2572.1587 3609.0404 5570.5857 9.3866 -90407.5097 2159.1463 0.0000 0.0000 0.0000 -76487.1920 0.0000 -76487.1920 -76487.1920 0.0000 -4387.2666 -4382.0691 329585.6008 -4387.2666 -4382.0691 LINE MINIMIZER BRACKET: DX 0.000533077 0.00106615 DU -1.06788 3.18357 DUDX -3542.74 -217.007 6508.59 PRESSURE: 2212 -4502.59 -121.824 -79.1052 -121.824 -4477.57 -1.16582 -79.1052 -1.16582 -4174.76 GPRESSURE: 2212 -4511.68 -114.665 -76.7846 -118.115 -4480.01 -5.66125 -82.8396 -1.08013 -4175.8 ENERGY: 2212 2569.6368 3606.2495 5570.6664 9.3046 -90401.5249 2155.2954 0.0000 0.0000 0.0000 -76490.3722 0.0000 -76490.3722 -76490.3722 0.0000 -4384.9739 -4389.1630 329585.6008 -4384.9739 -4389.1630 LINE MINIMIZER BRACKET: DX 0.000533077 0.000106615 DU -1.06788 0.00334987 DUDX -3542.74 -217.007 450.532 PRESSURE: 2213 -4502.38 -121.575 -79.4284 -121.575 -4477.66 -1.00795 -79.4284 -1.00795 -4175.02 GPRESSURE: 2213 -4511.8 -114.584 -76.6775 -118.124 -4480.77 -5.57475 -82.8528 -0.963769 -4176.32 ENERGY: 2213 2569.6137 3606.1120 5570.6737 9.3018 -90401.1722 2155.0747 0.0000 0.0000 0.0000 -76490.3963 0.0000 -76490.3963 -76490.3963 0.0000 -4385.0212 -4389.6290 329585.6008 -4385.0212 -4389.6290 LINE MINIMIZER BRACKET: DX 4.65655e-05 6.00498e-05 DU -0.0207626 0.0241125 DUDX -217.007 74.4153 450.532 PRESSURE: 2214 -4502.36 -121.556 -79.4559 -121.556 -4477.66 -0.994891 -79.4559 -0.994891 -4175.04 GPRESSURE: 2214 -4511.79 -114.577 -76.6715 -118.125 -4480.83 -5.56716 -82.856 -0.954439 -4176.35 ENERGY: 2214 2569.6126 3606.1015 5570.6743 9.3015 -90401.1378 2155.0577 0.0000 0.0000 0.0000 -76490.3902 0.0000 -76490.3902 -76490.3902 0.0000 -4385.0174 -4389.6571 329585.6008 -4385.0174 -4389.6571 LINE MINIMIZER BRACKET: DX 4.65655e-06 6.00498e-05 DU -0.00608854 0.0241125 DUDX 45.2852 74.4153 450.532 PRESSURE: 2215 -4502.38 -121.575 -79.4284 -121.575 -4477.66 -1.00795 -79.4284 -1.00795 -4175.02 GPRESSURE: 2215 -4511.8 -114.584 -76.6775 -118.124 -4480.77 -5.57475 -82.8528 -0.963769 -4176.32 ENERGY: 2215 2569.6137 3606.1120 5570.6737 9.3018 -90401.1722 2155.0747 0.0000 0.0000 0.0000 -76490.3963 0.0000 -76490.3963 -76490.3963 0.0000 -4385.0212 -4389.6290 329585.6008 -4385.0212 -4389.6290 LINE MINIMIZER REDUCING GRADIENT FROM 6431.25 TO 6.43125 PRESSURE: 2216 -4506.66 -123.059 -82.205 -123.059 -4485.74 -1.77345 -82.205 -1.77345 -4184.5 GPRESSURE: 2216 -4512.19 -116.403 -79.9491 -119.262 -4483.68 -5.84053 -85.2905 -1.82975 -4183.38 ENERGY: 2216 2569.0743 3606.9396 5570.4779 9.3539 -90405.4249 2156.6066 0.0000 0.0000 0.0000 -76492.9726 0.0000 -76492.9726 -76492.9726 0.0000 -4392.2996 -4393.0827 329585.6008 -4392.2996 -4393.0827 PRESSURE: 2217 -4512.5 -124.564 -85.0019 -124.564 -4495.61 -2.62886 -85.0019 -2.62886 -4195.34 GPRESSURE: 2217 -4512.65 -118.194 -83.2261 -120.357 -4486.87 -6.16388 -87.7367 -2.76242 -4190.46 ENERGY: 2217 2569.9616 3608.1628 5570.3028 9.4222 -90409.7429 2158.3007 0.0000 0.0000 0.0000 -76493.5928 0.0000 -76493.5928 -76493.5928 0.0000 -4401.1495 -4396.6572 329585.6008 -4401.1495 -4396.6572 PRESSURE: 2218 -4528.91 -128.007 -90.5268 -128.007 -4519.81 -4.29605 -90.5268 -4.29605 -4221.09 GPRESSURE: 2218 -4513.81 -122.065 -89.67 -122.814 -4493.18 -6.66141 -92.5347 -4.50096 -4204.63 ENERGY: 2218 2576.0304 3611.7971 5570.0140 9.6082 -90418.3377 2162.1966 0.0000 0.0000 0.0000 -76488.6914 0.0000 -76488.6914 -76488.6914 0.0000 -4423.2713 -4403.8724 329585.6008 -4423.2713 -4403.8724 LINE MINIMIZER BRACKET: DX 0.00054619 0.00109238 DU -0.620195 4.90145 DUDX -2799.07 848.118 8206.32 PRESSURE: 2219 -4511.15 -124.269 -84.4127 -124.269 -4493.39 -2.45506 -84.4127 -2.45506 -4192.92 GPRESSURE: 2219 -4512.57 -117.843 -82.5363 -120.157 -4486.21 -6.10737 -87.2203 -2.5739 -4188.95 ENERGY: 2219 2569.6519 3607.8681 5570.3385 9.4062 -90408.8359 2157.9246 0.0000 0.0000 0.0000 -76493.6467 0.0000 -76493.6467 -76493.6467 0.0000 -4399.1511 -4395.9090 329585.6008 -4399.1511 -4395.9090 LINE MINIMIZER BRACKET: DX 0.000429425 0.000116765 DU -0.674042 0.0538467 DUDX -2799.07 66.8163 848.118 PRESSURE: 2220 -4510.65 -124.146 -84.202 -124.146 -4492.6 -2.38279 -84.202 -2.38279 -4192.04 GPRESSURE: 2220 -4512.53 -117.697 -82.2876 -120.068 -4485.97 -6.07836 -87.0369 -2.49635 -4188.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 2569.5544 3607.7642 5570.3519 9.4005 -90408.4973 2157.7883 0.0000 0.0000 0.0000 -76493.6381 0.0000 -76493.6381 -76493.6381 0.0000 -4398.4274 -4395.6291 329585.6008 -4398.4274 -4395.6291 LINE MINIMIZER BRACKET: DX 4.29425e-05 0.000116765 DU -0.00855357 0.0538467 DUDX -220.055 66.8163 848.118 PRESSURE: 2221 -4511.08 -124.251 -84.3895 -124.251 -4493.29 -2.44055 -84.3895 -2.44055 -4192.81 GPRESSURE: 2221 -4512.56 -117.821 -82.5083 -120.143 -4486.18 -6.09858 -87.2005 -2.55821 -4188.88 ENERGY: 2221 2569.6391 3607.8549 5570.3402 9.4055 -90408.7949 2157.9075 0.0000 0.0000 0.0000 -76493.6478 0.0000 -76493.6478 -76493.6478 0.0000 -4399.0615 -4395.8751 329585.6008 -4399.0615 -4395.8751 LINE MINIMIZER BRACKET: DX 3.75492e-05 5.39329e-06 DU -0.00964265 0.00108908 DUDX -220.055 30.8597 66.8163 PRESSURE: 2222 -4511.04 -124.239 -84.3691 -124.239 -4493.22 -2.43224 -84.3691 -2.43224 -4192.73 GPRESSURE: 2222 -4512.56 -117.807 -82.4845 -120.133 -4486.16 -6.09373 -87.1825 -2.54942 -4188.83 ENERGY: 2222 2569.6303 3607.8457 5570.3413 9.4050 -90408.7637 2157.8955 0.0000 0.0000 0.0000 -76493.6458 0.0000 -76493.6458 -76493.6458 0.0000 -4398.9961 -4395.8486 329585.6008 -4398.9961 -4395.8486 LINE MINIMIZER BRACKET: DX 3.75492e-06 5.39329e-06 DU -0.00193112 0.00108908 DUDX 5.75444 30.8597 66.8163 PRESSURE: 2223 -4511.08 -124.251 -84.3895 -124.251 -4493.29 -2.44055 -84.3895 -2.44055 -4192.81 GPRESSURE: 2223 -4512.56 -117.821 -82.5083 -120.143 -4486.18 -6.09858 -87.2005 -2.55821 -4188.88 ENERGY: 2223 2569.6391 3607.8549 5570.3402 9.4055 -90408.7949 2157.9075 0.0000 0.0000 0.0000 -76493.6478 0.0000 -76493.6478 -76493.6478 0.0000 -4399.0615 -4395.8751 329585.6008 -4399.0615 -4395.8751 LINE MINIMIZER REDUCING GRADIENT FROM 6797.78 TO 6.79778 PRESSURE: 2224 -4520.19 -122.376 -83.9404 -122.376 -4498.73 -5.03444 -83.9404 -5.03444 -4195.82 GPRESSURE: 2224 -4515.89 -118.781 -81.707 -120.957 -4488.88 -7.89453 -85.2233 -5.40376 -4190.05 ENERGY: 2224 2570.1951 3608.2024 5570.0918 9.4394 -90413.6624 2159.3774 0.0000 0.0000 0.0000 -76496.3563 0.0000 -76496.3563 -76496.3563 0.0000 -4404.9117 -4398.2719 329585.6008 -4404.9117 -4398.2719 PRESSURE: 2225 -4531.02 -120.572 -83.4255 -120.572 -4505.84 -7.67171 -83.4255 -7.67171 -4200.31 GPRESSURE: 2225 -4519.37 -119.761 -80.827 -121.786 -4491.65 -9.7035 -83.1584 -8.26663 -4191.29 ENERGY: 2225 2571.9539 3608.9218 5569.8647 9.4906 -90418.6005 2161.0086 0.0000 0.0000 0.0000 -76497.3607 0.0000 -76497.3607 -76497.3607 0.0000 -4412.3893 -4400.7694 329585.6008 -4412.3893 -4400.7694 PRESSURE: 2226 -4557.64 -116.953 -82.5623 -116.953 -4525.19 -13.039 -82.5623 -13.039 -4213.75 GPRESSURE: 2226 -4526.55 -121.588 -79.1795 -123.26 -4497.56 -13.3061 -79.17 -14.0121 -4193.93 ENERGY: 2226 2579.0910 3611.4775 5569.4744 9.6444 -90428.6671 2164.7737 0.0000 0.0000 0.0000 -76494.2060 0.0000 -76494.2060 -76494.2060 0.0000 -4432.1904 -4406.0117 329585.6008 -4432.1904 -4406.0117 LINE MINIMIZER BRACKET: DX 0.000527831 0.00105566 DU -1.0044 3.15469 DUDX -3500.64 -191.148 6483.46 PRESSURE: 2227 -4533.38 -120.202 -83.3549 -120.202 -4507.45 -8.2151 -83.3549 -8.2151 -4201.41 GPRESSURE: 2227 -4520.07 -119.941 -80.6803 -121.937 -4492.2 -10.0764 -82.7756 -8.852 -4191.56 ENERGY: 2227 2572.4502 3609.1104 5569.8219 9.5030 -90419.5958 2161.3546 0.0000 0.0000 0.0000 -76497.3558 0.0000 -76497.3558 -76497.3558 0.0000 -4414.0790 -4401.2786 329585.6008 -4414.0790 -4401.2786 LINE MINIMIZER BRACKET: DX 0.000527831 0.000105566 DU -1.0044 0.00492127 DUDX -3500.64 -191.148 472.183 PRESSURE: 2228 -4531.94 -120.424 -83.4057 -120.424 -4506.47 -7.88432 -83.4057 -7.88432 -4200.75 GPRESSURE: 2228 -4519.63 -119.834 -80.7767 -121.848 -4491.87 -9.847 -83.0122 -8.49618 -4191.4 ENERGY: 2228 2572.1476 3608.9958 5569.8474 9.4955 -90418.9943 2161.1469 0.0000 0.0000 0.0000 -76497.3610 0.0000 -76497.3610 -76497.3610 0.0000 -4413.0537 -4400.9663 329585.6008 -4413.0537 -4400.9663 LINE MINIMIZER BRACKET: DX 4.24341e-05 6.31322e-05 DU -0.000269208 0.00519048 DUDX -191.148 75.3204 472.183 LINE MINIMIZER REDUCING GRADIENT FROM 6914.51 TO 6.91451 PRESSURE: 2229 -4536.09 -122.618 -84.617 -122.618 -4510.93 -7.09654 -84.617 -7.09654 -4204.45 GPRESSURE: 2229 -4520.38 -122.873 -83.2129 -124.816 -4496.25 -8.32687 -85.148 -7.34766 -4192.14 ENERGY: 2229 2571.7352 3608.8522 5569.7134 9.4875 -90423.0794 2163.0672 0.0000 0.0000 0.0000 -76500.2239 0.0000 -76500.2239 -76500.2239 0.0000 -4417.1577 -4402.9236 329585.6008 -4417.1577 -4402.9236 PRESSURE: 2230 -4541.71 -124.864 -85.8439 -124.864 -4517.02 -6.30121 -85.8439 -6.30121 -4209.7 GPRESSURE: 2230 -4520.99 -125.922 -85.6437 -127.781 -4500.65 -6.74913 -87.2942 -6.15234 -4192.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 2572.4456 3609.0284 5569.6014 9.4977 -90427.1457 2165.1436 0.0000 0.0000 0.0000 -76501.4290 0.0000 -76501.4290 -76501.4290 0.0000 -4422.8100 -4404.8687 329585.6008 -4422.8100 -4404.8687 PRESSURE: 2231 -4558.03 -129.575 -88.375 -129.575 -4534.15 -4.74381 -88.375 -4.74381 -4224.31 GPRESSURE: 2231 -4522.45 -132.108 -90.5589 -133.768 -4509.57 -3.46993 -91.6498 -3.64335 -4194.33 ENERGY: 2231 2577.2496 3610.3419 5569.4434 9.5728 -90435.2880 2169.7796 0.0000 0.0000 0.0000 -76498.9007 0.0000 -76498.9007 -76498.9007 0.0000 -4438.8321 -4408.7833 329585.6008 -4438.8321 -4408.7833 LINE MINIMIZER BRACKET: DX 0.000518043 0.00103609 DU -1.20513 2.5283 DUDX -3817.66 -708.129 5574.11 PRESSURE: 2232 -4543.28 -125.381 -86.1089 -125.381 -4518.64 -6.10855 -86.1089 -6.10855 -4211.08 GPRESSURE: 2232 -4521.21 -126.614 -86.1808 -128.453 -4501.68 -6.37321 -87.7641 -5.86009 -4193.14 ENERGY: 2232 2572.7603 3609.1121 5569.5792 9.5025 -90428.0924 2165.6325 0.0000 0.0000 0.0000 -76501.5058 0.0000 -76501.5058 -76501.5058 0.0000 -4424.3353 -4405.3447 329585.6008 -4424.3353 -4405.3447 LINE MINIMIZER BRACKET: DX 0.000116518 0.000919568 DU -0.0767373 2.60503 DUDX -708.129 -6.41175 5574.11 LINE MINIMIZER REDUCING GRADIENT FROM 6580.8 TO 6.5808 PRESSURE: 2233 -4535.48 -129.155 -85.7118 -129.155 -4509.54 -6.17454 -85.7118 -6.17454 -4206.69 GPRESSURE: 2233 -4518.02 -128.703 -86.3303 -130.315 -4496.71 -5.85194 -88.6683 -4.79463 -4192.08 ENERGY: 2233 2571.5544 3607.9666 5569.4933 9.4274 -90429.8905 2167.3327 0.0000 0.0000 0.0000 -76504.1161 0.0000 -76504.1161 -76504.1161 0.0000 -4417.2359 -4402.2661 329585.6008 -4417.2359 -4402.2661 PRESSURE: 2234 -4529.3 -133.07 -85.3435 -133.07 -4502.04 -6.29041 -85.3435 -6.29041 -4203.68 GPRESSURE: 2234 -4514.94 -130.896 -86.4799 -132.262 -4491.81 -5.33792 -89.5855 -3.74127 -4191.05 ENERGY: 2234 2571.6062 3607.1604 5569.4253 9.3727 -90431.7130 2169.1728 0.0000 0.0000 0.0000 -76504.9757 0.0000 -76504.9757 -76504.9757 0.0000 -4411.6737 -4399.2659 329585.6008 -4411.6737 -4399.2659 PRESSURE: 2235 -4521.77 -140.865 -84.5767 -140.865 -4492.05 -6.77715 -84.5767 -6.77715 -4201.98 GPRESSURE: 2235 -4509.1 -135.147 -86.7202 -135.971 -4482.44 -4.41757 -91.3366 -1.7621 -4189.31 ENERGY: 2235 2575.4916 3606.5663 5569.3426 9.3254 -90435.5275 2173.2834 0.0000 0.0000 0.0000 -76501.5182 0.0000 -76501.5182 -76501.5182 0.0000 -4405.2691 -4393.6165 329585.6008 -4405.2691 -4393.6165 LINE MINIMIZER BRACKET: DX 0.000529913 0.00105983 DU -0.859595 3.45744 DUDX -3292.21 4.49536 6639.5 PRESSURE: 2236 -4529.88 -132.656 -85.3698 -132.656 -4502.72 -6.26914 -85.3698 -6.26914 -4203.91 GPRESSURE: 2236 -4515.28 -130.656 -86.4566 -132.049 -4492.29 -5.38255 -89.485 -3.83985 -4191.15 ENERGY: 2236 2571.5444 3607.2257 5569.4313 9.3773 -90431.5368 2168.9824 0.0000 0.0000 0.0000 -76504.9757 0.0000 -76504.9757 -76504.9757 0.0000 -4412.1691 -4399.5715 329585.6008 -4412.1691 -4399.5715 LINE MINIMIZER BRACKET: DX 0.000476922 5.29913e-05 DU -0.859645 5.02872e-05 DUDX -3292.21 -325.622 4.49536 LINE MINIMIZER REDUCING GRADIENT FROM 7149.39 TO 7.14939 PRESSURE: 2237 -4518.81 -132.252 -84.1295 -132.252 -4492.9 -12.0664 -84.1295 -12.0664 -4191.14 GPRESSURE: 2237 -4511.17 -129.825 -84.7083 -131.107 -4488.55 -10.4955 -88.4157 -8.72746 -4184.73 ENERGY: 2237 2570.9238 3606.0375 5569.2982 9.3175 -90433.4894 2170.1061 0.0000 0.0000 0.0000 -76507.8062 0.0000 -76507.8062 -76507.8062 0.0000 -4400.9511 -4394.8155 329585.6008 -4400.9511 -4394.8155 PRESSURE: 2238 -4509.37 -131.892 -82.796 -131.892 -4484.71 -18.0003 -82.796 -18.0003 -4179.76 GPRESSURE: 2238 -4507.14 -129.01 -82.8644 -130.157 -4484.87 -15.7109 -87.258 -13.7156 -4178.3 ENERGY: 2238 2571.5639 3605.1978 5569.1810 9.2728 -90435.4382 2171.3747 0.0000 0.0000 0.0000 -76508.8480 0.0000 -76508.8480 -76508.8480 0.0000 -4391.2798 -4390.1039 329585.6008 -4391.2798 -4390.1039 PRESSURE: 2239 -4495.08 -131.181 -80.2374 -131.181 -4473.43 -30.0997 -80.2374 -30.0997 -4161.56 GPRESSURE: 2239 -4499.03 -127.309 -79.2429 -128.133 -4477.93 -26.2418 -85.0484 -23.816 -4165.81 ENERGY: 2239 2576.6299 3604.5636 5568.9948 9.2287 -90439.4245 2174.3577 0.0000 0.0000 0.0000 -76505.6498 0.0000 -76505.6498 -76505.6498 0.0000 -4376.6914 -4380.9217 329585.6008 -4376.6914 -4380.9217 LINE MINIMIZER BRACKET: DX 0.000515523 0.00103105 DU -1.04179 3.19816 DUDX -3752.31 -348.72 6495.47 PRESSURE: 2240 -4507.67 -131.807 -82.5358 -131.807 -4483.32 -19.2375 -82.5358 -19.2375 -4177.7 GPRESSURE: 2240 -4506.34 -128.831 -82.5 -129.948 -4484.19 -16.7989 -87.0324 -14.7594 -4177.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 2571.8431 3605.0716 5569.1595 9.2657 -90435.8528 2171.6460 0.0000 0.0000 0.0000 -76508.8668 0.0000 -76508.8668 -76508.8668 0.0000 -4389.5609 -4389.1960 329585.6008 -4389.5609 -4389.1960 LINE MINIMIZER BRACKET: DX 0.000103105 0.000927941 DU -0.0188234 3.21698 DUDX -348.72 333.026 6495.47 PRESSURE: 2241 -4508.21 -131.829 -82.6169 -131.829 -4483.76 -18.8282 -82.6169 -18.8282 -4178.34 GPRESSURE: 2241 -4506.6 -128.884 -82.6143 -130.011 -4484.41 -16.4362 -87.1022 -14.4127 -4177.45 ENERGY: 2241 2571.7474 3605.1109 5569.1664 9.2679 -90435.7163 2171.5577 0.0000 0.0000 0.0000 -76508.8660 0.0000 -76508.8660 -76508.8660 0.0000 -4390.1062 -4389.4863 329585.6008 -4390.1062 -4389.4863 LINE MINIMIZER BRACKET: DX 3.32981e-05 0.000927941 DU -0.000833894 3.21698 DUDX 112.729 333.026 6495.47 PRESSURE: 2242 -4507.67 -131.807 -82.5358 -131.807 -4483.32 -19.2375 -82.5358 -19.2375 -4177.7 GPRESSURE: 2242 -4506.34 -128.831 -82.5 -129.948 -4484.19 -16.7989 -87.0324 -14.7594 -4177.06 ENERGY: 2242 2571.8431 3605.0716 5569.1595 9.2657 -90435.8528 2171.6460 0.0000 0.0000 0.0000 -76508.8668 0.0000 -76508.8668 -76508.8668 0.0000 -4389.5609 -4389.1960 329585.6008 -4389.5609 -4389.1960 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8530.03 TO 8.53003 PRESSURE: 2243 -4526.67 -144.409 -111.116 -144.409 -4522.56 52.0891 -111.116 52.0891 -4263.15 GPRESSURE: 2243 -4502.65 -154.235 -113.386 -156.914 -4512.48 45.571 -117.427 45.0425 -4216.4 ENERGY: 2243 2648.6873 3625.9766 5569.2895 10.2942 -90454.4051 2172.2371 0.0000 0.0000 0.0000 -76427.9205 0.0000 -76427.9205 -76427.9205 0.0000 -4437.4597 -4410.5075 329585.6008 -4437.4597 -4410.5075 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 80.9463 DUDX -8530.03 -8530.03 48088.3 PRESSURE: 2244 -4508.35 -133.771 -86.8909 -133.771 -4486.89 -8.28419 -86.8909 -8.28419 -4188.42 GPRESSURE: 2244 -4504.31 -132.681 -87.197 -134.03 -4486.86 -7.20559 -91.6669 -5.56304 -4181.58 ENERGY: 2244 2571.4406 3605.7520 5569.1106 9.3274 -90438.6585 2171.5344 0.0000 0.0000 0.0000 -76511.4935 0.0000 -76511.4935 -76511.4935 0.0000 -4394.5555 -4390.9162 329585.6008 -4394.5555 -4390.9162 LINE MINIMIZER BRACKET: DX 0.000617465 0.00347854 DU -2.62665 83.573 DUDX -8530.03 -2.04362 48088.3 LINE MINIMIZER REDUCING GRADIENT FROM 5499.94 TO 5.49994 PRESSURE: 2245 -4508.96 -131.905 -85.5531 -131.905 -4486.93 -8.40829 -85.5531 -8.40829 -4184.82 GPRESSURE: 2245 -4504.2 -131.899 -86.0215 -133.07 -4486.4 -8.77852 -89.9656 -6.9004 -4177.4 ENERGY: 2245 2571.5826 3606.2082 5569.0428 9.3700 -90441.1206 2170.8920 0.0000 0.0000 0.0000 -76514.0251 0.0000 -76514.0251 -76514.0251 0.0000 -4393.5711 -4389.3353 329585.6008 -4393.5711 -4389.3353 PRESSURE: 2246 -4509.97 -130.13 -84.211 -130.13 -4487.31 -8.5482 -84.211 -8.5482 -4181.52 GPRESSURE: 2246 -4504.28 -131.198 -84.8417 -132.194 -4486.05 -10.3607 -88.2584 -8.25184 -4173.33 ENERGY: 2246 2572.7496 3607.0326 5568.9943 9.4433 -90443.6163 2170.3035 0.0000 0.0000 0.0000 -76515.0930 0.0000 -76515.0930 -76515.0930 0.0000 -4392.9373 -4387.8876 329585.6008 -4392.9373 -4387.8876 PRESSURE: 2247 -4513.13 -126.619 -81.4954 -126.619 -4488.97 -8.80592 -81.4954 -8.80592 -4175.64 GPRESSURE: 2247 -4504.9 -129.818 -82.4567 -130.456 -4485.54 -13.4912 -84.8048 -10.9151 -4165.3 ENERGY: 2247 2578.1567 3609.7868 5568.9546 9.6800 -90448.5850 2169.2870 0.0000 0.0000 0.0000 -76512.7200 0.0000 -76512.7200 -76512.7200 0.0000 -4392.5786 -4385.2450 329585.6008 -4392.5786 -4385.2450 LINE MINIMIZER BRACKET: DX 0.000597802 0.0011956 DU -1.06797 2.37306 DUDX -2995.07 -492.35 4507.09 PRESSURE: 2248 -4510.22 -129.773 -83.9339 -129.773 -4487.42 -8.56698 -83.9339 -8.56698 -4180.89 GPRESSURE: 2248 -4504.31 -131.056 -84.5976 -132.017 -4485.98 -10.6673 -87.9083 -8.51161 -4172.52 ENERGY: 2248 2573.1059 3607.2417 5568.9869 9.4616 -90444.1105 2170.1923 0.0000 0.0000 0.0000 -76515.1221 0.0000 -76515.1221 -76515.1221 0.0000 -4392.8421 -4387.6030 329585.6008 -4392.8421 -4387.6030 LINE MINIMIZER BRACKET: DX 0.00011956 0.00107604 DU -0.0290717 2.40213 DUDX -492.35 7.94831 4507.09 PRESSURE: 2249 -4510.19 -129.806 -83.9606 -129.806 -4487.4 -8.56384 -83.9606 -8.56384 -4180.95 GPRESSURE: 2249 -4504.3 -131.067 -84.6211 -132.031 -4485.99 -10.6356 -87.9423 -8.48436 -4172.6 ENERGY: 2249 2573.0685 3607.2201 5568.9876 9.4597 -90444.0596 2170.2033 0.0000 0.0000 0.0000 -76515.1204 0.0000 -76515.1204 -76515.1204 0.0000 -4392.8493 -4387.6294 329585.6008 -4392.8493 -4387.6294 LINE MINIMIZER BRACKET: DX 1.1956e-05 0.00107604 DU -0.00171311 2.40213 DUDX -42.078 7.94831 4507.09 PRESSURE: 2250 -4510.21 -129.777 -83.9366 -129.777 -4487.42 -8.56674 -83.9366 -8.56674 -4180.9 GPRESSURE: 2250 -4504.31 -131.058 -84.6 -132.019 -4485.98 -10.6641 -87.9117 -8.50893 -4172.53 TIMING: 2250 CPU: 899.987, 0.384614/step Wall: 899.987, 0.384614/step, 0.186965 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2250 2573.1022 3607.2395 5568.9870 9.4614 -90444.1055 2170.1934 0.0000 0.0000 0.0000 -76515.1221 0.0000 -76515.1221 -76515.1221 0.0000 -4392.8430 -4387.6058 329585.6008 -4392.8430 -4387.6058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 LINE MINIMIZER BRACKET: DX 1.07604e-05 1.1956e-06 DU -0.00173153 1.84185e-05 DUDX -42.078 2.94561 7.94831 LINE MINIMIZER REDUCING GRADIENT FROM 8556.31 TO 8.55631 WRITING COORDINATES TO DCD FILE AT STEP 2250 WRITING COORDINATES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART COORDINATES The last position output (seq=2250) takes 0.004 seconds, 2570.734 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -4508.1 -128.516 -84.4272 -128.516 -4487.22 -9.11096 -84.4272 -9.11096 -4177.96 GPRESSURE: 2251 -4505.08 -128.951 -84.2964 -129.672 -4486.14 -12.4691 -87.5572 -9.25842 -4172.9 ENERGY: 2251 2572.3805 3607.5547 5568.9650 9.4680 -90446.1337 2169.5813 0.0000 0.0000 0.0000 -76518.1842 0.0000 -76518.1842 -76518.1842 0.0000 -4391.0942 -4388.0378 329585.6008 -4391.0942 -4388.0378 PRESSURE: 2252 -4506.25 -127.287 -84.8865 -127.287 -4487.22 -9.65849 -84.8865 -9.65849 -4175.19 GPRESSURE: 2252 -4505.82 -126.868 -83.9571 -127.344 -4486.2 -14.2702 -87.1678 -10.0095 -4173.16 ENERGY: 2252 2572.2284 3608.1137 5568.9552 9.4857 -90448.1054 2169.0505 0.0000 0.0000 0.0000 -76520.2719 0.0000 -76520.2719 -76520.2719 0.0000 -4389.5554 -4388.3965 329585.6008 -4389.5554 -4388.3965 PRESSURE: 2253 -4503.29 -124.897 -85.8529 -124.897 -4488.07 -10.6753 -85.8529 -10.6753 -4170.34 GPRESSURE: 2253 -4507.21 -122.733 -83.326 -122.716 -4486.32 -17.7802 -86.4206 -11.4062 -4173.52 ENERGY: 2253 2573.6338 3609.9627 5568.9724 9.5547 -90451.9823 2168.2289 0.0000 0.0000 0.0000 -76521.6298 0.0000 -76521.6298 -76521.6298 0.0000 -4387.2330 -4389.0192 329585.6008 -4387.2330 -4389.0192 PRESSURE: 2254 -4501.1 -120.315 -87.7398 -120.315 -4493.44 -12.8064 -87.7398 -12.8064 -4163.86 GPRESSURE: 2254 -4510.33 -114.512 -81.9885 -113.5 -4486.83 -24.8477 -84.8205 -14.2467 -4174.1 ENERGY: 2254 2583.2954 3616.5871 5569.1517 9.8262 -90459.8945 2167.5207 0.0000 0.0000 0.0000 -76513.5134 0.0000 -76513.5134 -76513.5134 0.0000 -4386.1318 -4390.4165 329585.6008 -4386.1318 -4390.4165 LINE MINIMIZER BRACKET: DX 0.000811069 0.00162214 DU -1.35792 8.11647 DUDX -4029.71 490.666 9524.91 PRESSURE: 2255 -4503.58 -125.154 -85.7392 -125.154 -4487.93 -10.568 -85.7392 -10.568 -4170.85 GPRESSURE: 2255 -4507.06 -123.189 -83.3943 -123.229 -4486.32 -17.3903 -86.5016 -11.2558 -4173.5 ENERGY: 2255 2573.3599 3609.7042 5568.9680 9.5447 -90451.5551 2168.3061 0.0000 0.0000 0.0000 -76521.6722 0.0000 -76521.6722 -76521.6722 0.0000 -4387.4544 -4388.9631 329585.6008 -4387.4544 -4388.9631 LINE MINIMIZER BRACKET: DX 0.000719157 9.19127e-05 DU -1.40035 0.042422 DUDX -4029.71 -21.3933 490.666 PRESSURE: 2256 -4503.55 -125.125 -85.7502 -125.125 -4487.94 -10.5805 -85.7502 -10.5805 -4170.8 GPRESSURE: 2256 -4507.08 -123.139 -83.3872 -123.174 -4486.32 -17.4311 -86.4929 -11.2726 -4173.51 ENERGY: 2256 2573.3860 3609.7294 5568.9684 9.5456 -90451.5982 2168.2982 0.0000 0.0000 0.0000 -76521.6705 0.0000 -76521.6705 -76521.6705 0.0000 -4387.4321 -4388.9691 329585.6008 -4387.4321 -4388.9691 LINE MINIMIZER BRACKET: DX 0.000719157 9.19127e-06 DU -1.40035 0.00170299 DUDX -4029.71 -21.3933 29.8171 PRESSURE: 2257 -4503.57 -125.15 -85.7415 -125.15 -4487.93 -10.5704 -85.7415 -10.5704 -4170.85 GPRESSURE: 2257 -4507.06 -123.182 -83.3949 -123.222 -4486.32 -17.3956 -86.5019 -11.2587 -4173.5 ENERGY: 2257 2573.3625 3609.7067 5568.9680 9.5447 -90451.5584 2168.3054 0.0000 0.0000 0.0000 -76521.6711 0.0000 -76521.6711 -76521.6711 0.0000 -4387.4510 -4388.9625 329585.6008 -4387.4510 -4388.9625 LINE MINIMIZER BRACKET: DX 0.000719157 9.19127e-07 DU -1.40035 0.00113713 DUDX -4029.71 -21.3933 -16.2732 PRESSURE: 2258 -4503.58 -125.154 -85.7392 -125.154 -4487.93 -10.568 -85.7392 -10.568 -4170.85 GPRESSURE: 2258 -4507.06 -123.189 -83.3943 -123.229 -4486.32 -17.3903 -86.5016 -11.2558 -4173.5 ENERGY: 2258 2573.3599 3609.7042 5568.9680 9.5447 -90451.5551 2168.3061 0.0000 0.0000 0.0000 -76521.6722 0.0000 -76521.6722 -76521.6722 0.0000 -4387.4544 -4388.9631 329585.6008 -4387.4544 -4388.9631 LINE MINIMIZER REDUCING GRADIENT FROM 11705.8 TO 11.7058 PRESSURE: 2259 -4494.59 -125.763 -85.1282 -125.763 -4485.17 -9.07271 -85.1282 -9.07271 -4171.6 GPRESSURE: 2259 -4503.16 -122.312 -83.3058 -123.237 -4485.4 -16.3601 -86.8258 -8.63783 -4175.8 ENERGY: 2259 2571.0807 3610.4112 5569.0400 9.4354 -90455.3304 2167.8177 0.0000 0.0000 0.0000 -76527.5453 0.0000 -76527.5453 -76527.5453 0.0000 -4383.7872 -4388.1224 329585.6008 -4383.7872 -4388.1224 PRESSURE: 2260 -4487.37 -126.472 -84.563 -126.472 -4484.09 -7.48463 -84.563 -7.48463 -4173.94 GPRESSURE: 2260 -4499.23 -121.44 -83.2735 -123.246 -4484.39 -15.2498 -87.1969 -5.93732 -4178.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 2571.8532 3612.2804 5569.1533 9.3598 -90459.1386 2167.8336 0.0000 0.0000 0.0000 -76528.6584 0.0000 -76528.6584 -76528.6584 0.0000 -4381.8023 -4387.2102 329585.6008 -4381.8023 -4387.2102 PRESSURE: 2261 -4478.21 -128.342 -83.3681 -128.342 -4487.03 -4.08863 -83.3681 -4.08863 -4183.2 GPRESSURE: 2261 -4491.29 -119.879 -83.1228 -123.448 -4482.12 -12.8748 -87.8602 -0.371777 -4181.94 ENERGY: 2261 2582.5657 3619.5079 5569.5032 9.3111 -90466.7555 2169.3320 0.0000 0.0000 0.0000 -76516.5357 0.0000 -76516.5357 -76516.5357 0.0000 -4382.8137 -4385.1186 329585.6008 -4382.8137 -4385.1186 LINE MINIMIZER BRACKET: DX 0.000709159 0.00141832 DU -1.11309 12.1227 DUDX -4959.03 1772.66 15227.4 PRESSURE: 2262 -4489.12 -126.287 -84.7161 -126.287 -4484.24 -7.90838 -84.7161 -7.90838 -4173.19 GPRESSURE: 2262 -4500.28 -121.683 -83.285 -123.257 -4484.7 -15.5466 -87.1031 -6.65572 -4177.46 ENERGY: 2262 2571.3509 3611.6714 5569.1193 9.3766 -90458.1420 2167.7809 0.0000 0.0000 0.0000 -76528.8429 0.0000 -76528.8429 -76528.8429 0.0000 -4382.1835 -4387.4773 329585.6008 -4382.1835 -4387.4773 LINE MINIMIZER BRACKET: DX 0.000521097 0.000188061 DU -1.2976 0.184511 DUDX -4959.03 -11.7075 1772.66 PRESSURE: 2263 -4488.95 -126.302 -84.6977 -126.302 -4484.24 -7.8627 -84.6977 -7.8627 -4173.27 GPRESSURE: 2263 -4500.19 -121.656 -83.2807 -123.252 -4484.68 -15.5135 -87.109 -6.58047 -4177.52 ENERGY: 2263 2571.3915 3611.7286 5569.1225 9.3748 -90458.2541 2167.7846 0.0000 0.0000 0.0000 -76528.8520 0.0000 -76528.8520 -76528.8520 0.0000 -4382.1546 -4387.4655 329585.6008 -4382.1546 -4387.4655 LINE MINIMIZER BRACKET: DX 1.88061e-05 0.000169255 DU -0.00908901 0.1936 DUDX -11.7075 166.749 1772.66 PRESSURE: 2264 -4488.97 -126.3 -84.6985 -126.3 -4484.24 -7.86811 -84.6985 -7.86811 -4173.25 GPRESSURE: 2264 -4500.2 -121.66 -83.2795 -123.254 -4484.68 -15.5174 -87.1069 -6.58958 -4177.51 ENERGY: 2264 2571.3862 3611.7213 5569.1221 9.3750 -90458.2372 2167.7841 0.0000 0.0000 0.0000 -76528.8485 0.0000 -76528.8485 -76528.8485 0.0000 -4382.1553 -4387.4641 329585.6008 -4382.1553 -4387.4641 LINE MINIMIZER BRACKET: DX 2.41205e-06 0.000169255 DU -0.00344024 0.1936 DUDX 143.872 166.749 1772.66 PRESSURE: 2265 -4488.95 -126.302 -84.6977 -126.302 -4484.24 -7.8627 -84.6977 -7.8627 -4173.27 GPRESSURE: 2265 -4500.19 -121.656 -83.2807 -123.252 -4484.68 -15.5135 -87.109 -6.58047 -4177.52 ENERGY: 2265 2571.3915 3611.7286 5569.1225 9.3748 -90458.2541 2167.7846 0.0000 0.0000 0.0000 -76528.8520 0.0000 -76528.8520 -76528.8520 0.0000 -4382.1546 -4387.4655 329585.6008 -4382.1546 -4387.4655 LINE MINIMIZER REDUCING GRADIENT FROM 11243.9 TO 11.2439 PRESSURE: 2266 -4493.37 -125.798 -79.5276 -125.798 -4488.96 -7.65257 -79.5276 -7.65257 -4166.65 GPRESSURE: 2266 -4504.71 -121.23 -76.9643 -123.331 -4492.69 -15.1439 -81.0355 -5.5246 -4171.78 ENERGY: 2266 2571.1979 3611.5669 5569.0134 9.2838 -90462.7476 2168.0608 0.0000 0.0000 0.0000 -76533.6247 0.0000 -76533.6247 -76533.6247 0.0000 -4382.9910 -4389.7244 329585.6008 -4382.9910 -4389.7244 PRESSURE: 2267 -4499.82 -125.446 -74.3356 -125.446 -4495.53 -7.35788 -74.3356 -7.35788 -4161.91 GPRESSURE: 2267 -4509.48 -120.875 -70.6214 -123.476 -4500.78 -14.6817 -74.9365 -4.37663 -4166.21 ENERGY: 2267 2575.3913 3612.5667 5568.9627 9.2588 -90467.3123 2168.8034 0.0000 0.0000 0.0000 -76532.3294 0.0000 -76532.3294 -76532.3294 0.0000 -4385.7491 -4392.1603 329585.6008 -4385.7491 -4392.1603 LINE MINIMIZER BRACKET: DX 0.000706348 0.000706348 DU -4.77273 1.29534 DUDX -11243.9 -2551.12 6127.91 PRESSURE: 2268 -4495.05 -125.684 -78.0264 -125.684 -4490.7 -7.57791 -78.0264 -7.57791 -4165.06 GPRESSURE: 2268 -4506.09 -121.124 -75.1299 -123.371 -4495.05 -15.0226 -79.2736 -5.20415 -4170.13 ENERGY: 2268 2571.9654 3611.7379 5568.9926 9.2697 -90464.0753 2168.2291 0.0000 0.0000 0.0000 -76533.8805 0.0000 -76533.8805 -76533.8805 0.0000 -4383.6031 -4390.4224 329585.6008 -4383.6031 -4390.4224 LINE MINIMIZER BRACKET: DX 0.000205472 0.000500877 DU -0.255782 1.55112 DUDX -2551.12 -25.3959 6127.91 PRESSURE: 2269 -4495.48 -125.658 -77.6551 -125.658 -4491.14 -7.5506 -77.6551 -7.5506 -4164.71 GPRESSURE: 2269 -4506.43 -121.099 -74.6781 -123.382 -4495.63 -14.9836 -78.838 -5.11644 -4169.74 ENERGY: 2269 2572.2088 3611.7945 5568.9883 9.2671 -90464.4030 2168.2761 0.0000 0.0000 0.0000 -76533.8682 0.0000 -76533.8682 -76533.8682 0.0000 -4383.7808 -4390.5987 329585.6008 -4383.7808 -4390.5987 LINE MINIMIZER BRACKET: DX 0.000205472 5.00877e-05 DU -0.255782 0.0122534 DUDX -2551.12 -25.3959 590.244 PRESSURE: 2270 -4495.1 -125.679 -77.9871 -125.679 -4490.74 -7.57642 -77.9871 -7.57642 -4165.03 GPRESSURE: 2270 -4506.13 -121.12 -75.0823 -123.37 -4495.11 -15.0198 -79.2281 -5.19598 -4170.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 2571.9888 3611.7433 5568.9921 9.2694 -90464.1097 2168.2337 0.0000 0.0000 0.0000 -76533.8823 0.0000 -76533.8823 -76533.8823 0.0000 -4383.6224 -4390.4420 329585.6008 -4383.6224 -4390.4420 LINE MINIMIZER BRACKET: DX 5.00877e-06 4.50789e-05 DU -0.00184621 0.0140996 DUDX -25.3959 36.1835 590.244 PRESSURE: 2271 -4495.09 -125.679 -77.9915 -125.679 -4490.74 -7.5771 -77.9915 -7.5771 -4165.03 GPRESSURE: 2271 -4506.12 -121.119 -75.0875 -123.369 -4495.1 -15.0206 -79.233 -5.19743 -4170.1 ENERGY: 2271 2571.9864 3611.7427 5568.9922 9.2695 -90464.1060 2168.2333 0.0000 0.0000 0.0000 -76533.8819 0.0000 -76533.8819 -76533.8819 0.0000 -4383.6203 -4390.4398 329585.6008 -4383.6203 -4390.4398 LINE MINIMIZER BRACKET: DX 5.00877e-07 4.50789e-05 DU -0.00041619 0.0140996 DUDX 30.0255 36.1835 590.244 PRESSURE: 2272 -4495.1 -125.679 -77.9871 -125.679 -4490.74 -7.57642 -77.9871 -7.57642 -4165.03 GPRESSURE: 2272 -4506.13 -121.12 -75.0823 -123.37 -4495.11 -15.0198 -79.2281 -5.19598 -4170.09 ENERGY: 2272 2571.9888 3611.7433 5568.9921 9.2694 -90464.1097 2168.2337 0.0000 0.0000 0.0000 -76533.8823 0.0000 -76533.8823 -76533.8823 0.0000 -4383.6224 -4390.4420 329585.6008 -4383.6224 -4390.4420 LINE MINIMIZER REDUCING GRADIENT FROM 9913.19 TO 9.91319 PRESSURE: 2273 -4496.13 -126.076 -80.7727 -126.076 -4491.58 -8.26869 -80.7727 -8.26869 -4168.8 GPRESSURE: 2273 -4505.41 -121.587 -75.3547 -123.474 -4496.83 -16.0804 -80.1198 -6.25846 -4172.84 ENERGY: 2273 2571.9642 3610.5818 5568.8158 9.2751 -90465.9119 2168.4366 0.0000 0.0000 0.0000 -76536.8383 0.0000 -76536.8383 -76536.8383 0.0000 -4385.5036 -4391.6944 329585.6008 -4385.5036 -4391.6944 PRESSURE: 2274 -4497.62 -126.423 -83.5265 -126.423 -4492.8 -8.984 -83.5265 -8.984 -4172.93 GPRESSURE: 2274 -4504.8 -121.986 -75.593 -123.512 -4498.6 -17.1608 -80.9858 -7.33751 -4175.61 ENERGY: 2274 2572.6580 3609.6713 5568.6511 9.2949 -90467.7581 2168.7292 0.0000 0.0000 0.0000 -76538.7536 0.0000 -76538.7536 -76538.7536 0.0000 -4387.7843 -4393.0018 329585.6008 -4387.7843 -4393.0018 PRESSURE: 2275 -4501.7 -127.245 -89.0218 -127.245 -4496.33 -10.4841 -89.0218 -10.4841 -4182.09 GPRESSURE: 2275 -4503.57 -122.871 -76.0788 -123.67 -4502.15 -19.3947 -82.7202 -9.56602 -4181.11 ENERGY: 2275 2576.1978 3608.6042 5568.3569 9.3760 -90471.4332 2169.5809 0.0000 0.0000 0.0000 -76539.3175 0.0000 -76539.3175 -76539.3175 0.0000 -4393.3712 -4395.6076 329585.6008 -4393.3712 -4395.6076 PRESSURE: 2276 -4514.4 -129.166 -99.936 -129.166 -4507.75 -13.5147 -99.936 -13.5147 -4204.28 GPRESSURE: 2276 -4501.34 -124.767 -76.9815 -124.107 -4509.43 -23.8837 -86.1531 -14.0308 -4192.11 ENERGY: 2276 2591.8754 3609.4910 5567.9100 9.7018 -90478.8377 2172.3321 0.0000 0.0000 0.0000 -76527.5273 0.0000 -76527.5273 -76527.5273 0.0000 -4408.8107 -4400.9583 329585.6008 -4408.8107 -4400.9583 LINE MINIMIZER BRACKET: DX 0.000708176 0.00141635 DU -0.563869 11.7901 DUDX -3810.72 2279.22 14437.4 PRESSURE: 2277 -4500 -126.929 -86.9903 -126.929 -4494.82 -9.8959 -86.9903 -9.8959 -4178.56 GPRESSURE: 2277 -4504 -122.537 -75.9028 -123.606 -4500.8 -18.5356 -82.0797 -8.70867 -4179.08 ENERGY: 2277 2574.5516 3608.8823 5568.4605 9.3395 -90470.0605 2169.2241 0.0000 0.0000 0.0000 -76539.6025 0.0000 -76539.6025 -76539.6025 0.0000 -4391.1253 -4394.6266 329585.6008 -4391.1253 -4394.6266 LINE MINIMIZER BRACKET: DX 0.000445761 0.000262415 DU -0.8489 0.28503 DUDX -3810.72 23.8631 2279.22 PRESSURE: 2278 -4499.75 -126.885 -86.6317 -126.885 -4494.6 -9.80524 -86.6317 -9.80524 -4177.98 GPRESSURE: 2278 -4504.1 -122.489 -75.8598 -123.605 -4500.58 -18.3984 -81.9571 -8.5717 -4178.74 ENERGY: 2278 2574.3111 3608.9433 5568.4787 9.3340 -90469.8372 2169.1683 0.0000 0.0000 0.0000 -76539.6017 0.0000 -76539.6017 -76539.6017 0.0000 -4390.7744 -4394.4721 329585.6008 -4390.7744 -4394.4721 LINE MINIMIZER BRACKET: DX 4.45761e-05 0.000262415 DU -0.000793199 0.28503 DUDX -359.401 23.8631 2279.22 PRESSURE: 2279 -4499.93 -126.923 -86.8829 -126.923 -4494.75 -9.87057 -86.8829 -9.87057 -4178.39 GPRESSURE: 2279 -4504.03 -122.53 -75.8857 -123.614 -4500.73 -18.4964 -82.0399 -8.67001 -4178.98 ENERGY: 2279 2574.4816 3608.8994 5568.4657 9.3379 -90469.9939 2169.2080 0.0000 0.0000 0.0000 -76539.6014 0.0000 -76539.6014 -76539.6014 0.0000 -4391.0212 -4394.5793 329585.6008 -4391.0212 -4394.5793 LINE MINIMIZER BRACKET: DX 1.27675e-05 0.000262415 DU -0.00108457 0.28503 DUDX -85.9273 23.8631 2279.22 PRESSURE: 2280 -4499.99 -126.927 -86.9795 -126.927 -4494.82 -9.89286 -86.9795 -9.89286 -4178.54 GPRESSURE: 2280 -4504 -122.535 -75.9019 -123.606 -4500.79 -18.5311 -82.0762 -8.70417 -4179.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 2574.5439 3608.8842 5568.4610 9.3393 -90470.0534 2169.2224 0.0000 0.0000 0.0000 -76539.6027 0.0000 -76539.6027 -76539.6027 0.0000 -4391.1141 -4394.6217 329585.6008 -4391.1141 -4394.6217 LINE MINIMIZER BRACKET: DX 1.13675e-05 1.40001e-06 DU -0.00126512 0.00018055 DUDX -85.9273 11.828 23.8631 PRESSURE: 2281 -4499.98 -126.924 -86.9702 -126.924 -4494.81 -9.88965 -86.9702 -9.88965 -4178.52 GPRESSURE: 2281 -4504 -122.532 -75.9007 -123.605 -4500.78 -18.5266 -82.0731 -8.69982 -4179.06 ENERGY: 2281 2574.5376 3608.8857 5568.4615 9.3392 -90470.0461 2169.2209 0.0000 0.0000 0.0000 -76539.6013 0.0000 -76539.6013 -76539.6013 0.0000 -4391.1033 -4394.6159 329585.6008 -4391.1033 -4394.6159 LINE MINIMIZER BRACKET: DX 1.13675e-06 1.40001e-06 DU -0.00141492 0.00018055 DUDX 2.05177 11.828 23.8631 PRESSURE: 2282 -4499.99 -126.927 -86.9795 -126.927 -4494.82 -9.89286 -86.9795 -9.89286 -4178.54 GPRESSURE: 2282 -4504 -122.535 -75.9019 -123.606 -4500.79 -18.5311 -82.0762 -8.70417 -4179.07 ENERGY: 2282 2574.5439 3608.8842 5568.4610 9.3393 -90470.0534 2169.2224 0.0000 0.0000 0.0000 -76539.6027 0.0000 -76539.6027 -76539.6027 0.0000 -4391.1141 -4394.6217 329585.6008 -4391.1141 -4394.6217 LINE MINIMIZER REDUCING GRADIENT FROM 8820.24 TO 8.82024 PRESSURE: 2283 -4512.64 -126.343 -84.2382 -126.343 -4500.88 -9.84344 -84.2382 -9.84344 -4186.63 GPRESSURE: 2283 -4511.39 -124.34 -74.6745 -125.31 -4502.26 -16.9466 -81.0845 -8.39422 -4183.39 ENERGY: 2283 2573.8599 3607.0080 5568.1995 9.3829 -90472.5757 2170.1371 0.0000 0.0000 0.0000 -76543.9883 0.0000 -76543.9883 -76543.9883 0.0000 -4400.0485 -4399.0154 329585.6008 -4400.0485 -4399.0154 PRESSURE: 2284 -4526.58 -125.92 -81.5206 -125.92 -4508.05 -9.76877 -81.5206 -9.76877 -4195.78 GPRESSURE: 2284 -4518.94 -126.263 -73.4564 -127.134 -4503.71 -15.3118 -80.097 -8.02985 -4187.79 ENERGY: 2284 2575.4339 3606.1056 5567.9858 9.4737 -90475.1190 2171.3235 0.0000 0.0000 0.0000 -76544.7966 0.0000 -76544.7966 -76544.7966 0.0000 -4410.1349 -4403.4775 329585.6008 -4410.1349 -4403.4775 PRESSURE: 2285 -4558.07 -125.194 -76.0294 -125.194 -4525.99 -9.70937 -76.0294 -9.70937 -4216.72 GPRESSURE: 2285 -4534.24 -130.099 -70.9186 -130.774 -4506.83 -12.0825 -78.0154 -7.33861 -4196.27 ENERGY: 2285 2585.3906 3607.2193 5567.7020 9.7919 -90480.1145 2174.5033 0.0000 0.0000 0.0000 -76535.5075 0.0000 -76535.5075 -76535.5075 0.0000 -4433.5934 -4412.4453 329585.6008 -4433.5934 -4412.4453 LINE MINIMIZER BRACKET: DX 0.00069629 0.00139258 DU -0.808389 9.28917 DUDX -3678.24 1469.63 11792.6 PRESSURE: 2286 -4522.58 -126.023 -82.2779 -126.023 -4505.9 -9.78788 -82.2779 -9.78788 -4193.13 GPRESSURE: 2286 -4516.83 -125.717 -73.7965 -126.614 -4503.28 -15.7677 -80.3709 -8.13191 -4186.56 ENERGY: 2286 2574.7665 3606.2597 5568.0407 9.4436 -90474.4078 2170.9649 0.0000 0.0000 0.0000 -76544.9325 0.0000 -76544.9325 -76544.9325 0.0000 -4407.2027 -4402.2257 329585.6008 -4407.2027 -4402.2257 LINE MINIMIZER BRACKET: DX 0.000501794 0.000194496 DU -0.944197 0.135808 DUDX -3678.24 30.9111 1469.63 PRESSURE: 2287 -4521.55 -126.056 -82.4637 -126.056 -4505.4 -9.79914 -82.4637 -9.79914 -4192.46 GPRESSURE: 2287 -4516.29 -125.58 -73.8734 -126.486 -4503.2 -15.8917 -80.4326 -8.16407 -4186.26 ENERGY: 2287 2574.6230 3606.3118 5568.0554 9.4365 -90474.2332 2170.8758 0.0000 0.0000 0.0000 -76544.9308 0.0000 -76544.9308 -76544.9308 0.0000 -4406.4711 -4401.9138 329585.6008 -4406.4711 -4401.9138 LINE MINIMIZER BRACKET: DX 5.01794e-05 0.000194496 DU -0.00167465 0.135808 DUDX -340.153 30.9111 1469.63 PRESSURE: 2288 -4522.33 -126.032 -82.323 -126.032 -4505.78 -9.78856 -82.323 -9.78856 -4192.97 GPRESSURE: 2288 -4516.71 -125.684 -73.8155 -126.583 -4503.25 -15.7953 -80.3862 -8.13789 -4186.49 ENERGY: 2288 2574.7309 3606.2717 5568.0442 9.4419 -90474.3658 2170.9433 0.0000 0.0000 0.0000 -76544.9337 0.0000 -76544.9337 -76544.9337 0.0000 -4407.0263 -4402.1507 329585.6008 -4407.0263 -4402.1507 LINE MINIMIZER BRACKET: DX 3.81151e-05 1.20644e-05 DU -0.00296097 0.00128632 DUDX -340.153 -58.2985 30.9111 PRESSURE: 2289 -4522.38 -126.028 -82.3132 -126.028 -4505.8 -9.79162 -82.3132 -9.79162 -4193 GPRESSURE: 2289 -4516.73 -125.688 -73.8104 -126.586 -4503.26 -15.7936 -80.3816 -8.14013 -4186.51 ENERGY: 2289 2574.7371 3606.2696 5568.0436 9.4422 -90474.3759 2170.9471 0.0000 0.0000 0.0000 -76544.9363 0.0000 -76544.9363 -76544.9363 0.0000 -4407.0605 -4402.1672 329585.6008 -4407.0605 -4402.1672 LINE MINIMIZER BRACKET: DX 2.13236e-06 9.93204e-06 DU -0.00251912 0.00380544 DUDX -58.2985 -42.5357 30.9111 PRESSURE: 2290 -4522.4 -126.028 -82.309 -126.028 -4505.81 -9.79294 -82.309 -9.79294 -4193.01 GPRESSURE: 2290 -4516.74 -125.691 -73.8084 -126.59 -4503.26 -15.7926 -80.3798 -8.14097 -4186.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 2574.7401 3606.2686 5568.0433 9.4423 -90474.3783 2170.9489 0.0000 0.0000 0.0000 -76544.9351 0.0000 -76544.9351 -76544.9351 0.0000 -4407.0738 -4402.1722 329585.6008 -4407.0738 -4402.1722 LINE MINIMIZER BRACKET: DX 2.13236e-06 9.93204e-07 DU -0.00251912 0.00115895 DUDX -58.2985 -42.5357 -35.1943 PRESSURE: 2291 -4522.38 -126.028 -82.3132 -126.028 -4505.8 -9.79162 -82.3132 -9.79162 -4193 GPRESSURE: 2291 -4516.73 -125.688 -73.8104 -126.586 -4503.26 -15.7936 -80.3816 -8.14013 -4186.51 ENERGY: 2291 2574.7371 3606.2696 5568.0436 9.4422 -90474.3759 2170.9471 0.0000 0.0000 0.0000 -76544.9363 0.0000 -76544.9363 -76544.9363 0.0000 -4407.0605 -4402.1672 329585.6008 -4407.0605 -4402.1672 LINE MINIMIZER REDUCING GRADIENT FROM 7560.99 TO 7.56099 PRESSURE: 2292 -4520.01 -125.402 -80.4236 -125.402 -4502.39 -12.0722 -80.4236 -12.0722 -4189.44 GPRESSURE: 2292 -4511.96 -126.923 -75.5139 -128.312 -4497.79 -16.137 -81.0893 -9.87116 -4180.9 ENERGY: 2292 2573.9021 3604.7464 5567.9123 9.4439 -90475.8359 2171.4362 0.0000 0.0000 0.0000 -76548.3949 0.0000 -76548.3949 -76548.3949 0.0000 -4403.9479 -4396.8831 329585.6008 -4403.9479 -4396.8831 PRESSURE: 2293 -4518.84 -124.92 -78.4111 -124.92 -4499.85 -14.4031 -78.4111 -14.4031 -4186.75 GPRESSURE: 2293 -4507.46 -128.276 -77.0927 -130.154 -4492.32 -16.5237 -81.6697 -11.656 -4175.36 ENERGY: 2293 2575.7446 3603.9768 5567.8109 9.4707 -90477.2418 2172.1148 0.0000 0.0000 0.0000 -76548.1241 0.0000 -76548.1241 -76548.1241 0.0000 -4401.8140 -4391.7136 329585.6008 -4401.8140 -4391.7136 LINE MINIMIZER BRACKET: DX 0.000699555 0.000699555 DU -3.45868 0.270887 DUDX -7560.99 -2301.83 2957.14 PRESSURE: 2294 -4519.37 -125.168 -79.5632 -125.168 -4501.17 -13.0686 -79.5632 -13.0686 -4188.2 GPRESSURE: 2294 -4510 -127.476 -76.19 -129.076 -4495.42 -16.2994 -81.3372 -10.6349 -4178.54 ENERGY: 2294 2574.3628 3604.3248 5567.8653 9.4524 -90476.4420 2171.7035 0.0000 0.0000 0.0000 -76548.7333 0.0000 -76548.7333 -76548.7333 0.0000 -4402.9121 -4394.6536 329585.6008 -4402.9121 -4394.6536 LINE MINIMIZER BRACKET: DX 0.000299409 0.000400146 DU -0.338348 0.609235 DUDX -2301.83 -51.1142 2957.14 PRESSURE: 2295 -4519.3 -125.152 -79.4481 -125.152 -4501.03 -13.2093 -79.4481 -13.2093 -4188.04 GPRESSURE: 2295 -4509.75 -127.565 -76.2809 -129.192 -4495.11 -16.3292 -81.3699 -10.7448 -4178.22 ENERGY: 2295 2574.4615 3604.2789 5567.8594 9.4538 -90476.5246 2171.7419 0.0000 0.0000 0.0000 -76548.7291 0.0000 -76548.7291 -76548.7291 0.0000 -4402.7900 -4394.3603 329585.6008 -4402.7900 -4394.3603 LINE MINIMIZER BRACKET: DX 0.000299409 4.00146e-05 DU -0.338348 0.00417269 DUDX -2301.83 -51.1142 249.684 PRESSURE: 2296 -4519.35 -125.165 -79.5397 -125.165 -4501.15 -13.0927 -79.5397 -13.0927 -4188.18 GPRESSURE: 2296 -4509.96 -127.491 -76.2002 -129.095 -4495.37 -16.3054 -81.3384 -10.654 -4178.49 ENERGY: 2296 2574.3784 3604.3171 5567.8643 9.4526 -90476.4566 2171.7098 0.0000 0.0000 0.0000 -76548.7345 0.0000 -76548.7345 -76548.7345 0.0000 -4402.8930 -4394.6063 329585.6008 -4402.8930 -4394.6063 LINE MINIMIZER BRACKET: DX 6.58109e-06 3.34335e-05 DU -0.001177 0.00534969 DUDX -51.1142 -1.65168 249.684 LINE MINIMIZER REDUCING GRADIENT FROM 7574.5 TO 7.5745 PRESSURE: 2297 -4519.57 -125.19 -77.5232 -125.19 -4501.21 -12.8114 -77.5232 -12.8114 -4190.39 GPRESSURE: 2297 -4511.19 -127.225 -74.2832 -128.523 -4496.12 -15.7005 -79.1145 -10.8949 -4180.67 ENERGY: 2297 2573.9695 3603.8611 5567.8026 9.4300 -90477.9539 2172.1059 0.0000 0.0000 0.0000 -76550.7848 0.0000 -76550.7848 -76550.7848 0.0000 -4403.7208 -4395.9958 329585.6008 -4403.7208 -4395.9958 PRESSURE: 2298 -4520.09 -125.211 -75.486 -125.211 -4501.54 -12.5339 -75.486 -12.5339 -4192.84 GPRESSURE: 2298 -4512.51 -126.947 -72.3459 -127.943 -4496.92 -15.1032 -76.8724 -11.1426 -4182.9 ENERGY: 2298 2574.0669 3603.5883 5567.7489 9.4163 -90479.4807 2172.5486 0.0000 0.0000 0.0000 -76552.1116 0.0000 -76552.1116 -76552.1116 0.0000 -4404.8212 -4397.4422 329585.6008 -4404.8212 -4397.4422 PRESSURE: 2299 -4521.85 -125.37 -71.3542 -125.37 -4502.88 -11.9193 -71.3542 -11.9193 -4198.31 GPRESSURE: 2299 -4515.2 -126.477 -68.4215 -126.871 -4498.54 -13.8487 -72.347 -11.5772 -4187.31 ENERGY: 2299 2575.7794 3603.5930 5567.6659 9.4157 -90482.4866 2173.5735 0.0000 0.0000 0.0000 -76552.4591 0.0000 -76552.4591 -76552.4591 0.0000 -4407.6802 -4400.3511 329585.6008 -4407.6802 -4400.3511 PRESSURE: 2300 -4528.42 -125.948 -62.9327 -125.948 -4508.63 -10.6487 -62.9327 -10.6487 -4212.13 GPRESSURE: 2300 -4521 -125.699 -60.4415 -124.893 -4502.23 -11.3053 -63.1791 -12.4186 -4196.59 TIMING: 2300 CPU: 919.253, 0.38532/step Wall: 919.253, 0.38532/step, 0.181956 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300 2585.2710 3605.8075 5567.5960 9.5228 -90488.6162 2176.1783 0.0000 0.0000 0.0000 -76544.2406 0.0000 -76544.2406 -76544.2406 0.0000 -4416.3946 -4406.6060 329585.6008 -4416.3946 -4406.6060 LINE MINIMIZER BRACKET: DX 0.000650076 0.00130015 DU -0.347486 8.21852 DUDX -2946.99 1677.58 10924.4 PRESSURE: 2301 -4521.08 -125.303 -72.9211 -125.303 -4502.28 -12.1443 -72.9211 -12.1443 -4196.16 GPRESSURE: 2301 -4514.18 -126.653 -69.9084 -127.275 -4497.94 -14.317 -74.0628 -11.4059 -4185.66 ENERGY: 2301 2574.8920 3603.5048 5567.6936 9.4117 -90481.3652 2173.1631 0.0000 0.0000 0.0000 -76552.7001 0.0000 -76552.7001 -76552.7001 0.0000 -4406.5056 -4399.2588 329585.6008 -4406.5056 -4399.2588 LINE MINIMIZER BRACKET: DX 0.00040358 0.000246497 DU -0.588467 0.240981 DUDX -2946.99 -75.7678 1677.58 PRESSURE: 2302 -4521.15 -125.308 -72.7626 -125.308 -4502.34 -12.1112 -72.7626 -12.1112 -4196.38 GPRESSURE: 2302 -4514.28 -126.632 -69.7579 -127.232 -4498 -14.2604 -73.8887 -11.4131 -4185.83 ENERGY: 2302 2574.9676 3603.5089 5567.6906 9.4119 -90481.4822 2173.2029 0.0000 0.0000 0.0000 -76552.7002 0.0000 -76552.7002 -76552.7002 0.0000 -4406.6225 -4399.3727 329585.6008 -4406.6225 -4399.3727 LINE MINIMIZER BRACKET: DX 2.46497e-05 0.000221847 DU -0.000180169 0.241161 DUDX -75.7678 99.5635 1677.58 LINE MINIMIZER REDUCING GRADIENT FROM 7217.01 TO 7.21701 PRESSURE: 2303 -4517.28 -122.346 -73.5052 -122.346 -4500.27 -9.28072 -73.5052 -9.28072 -4188.99 GPRESSURE: 2303 -4511.99 -121.672 -70.4032 -122.209 -4496.46 -10.9461 -74.2884 -9.86222 -4181.82 ENERGY: 2303 2575.0536 3603.3508 5567.6055 9.3201 -90485.3161 2174.0556 0.0000 0.0000 0.0000 -76555.9306 0.0000 -76555.9306 -76555.9306 0.0000 -4402.1802 -4396.7573 329585.6008 -4402.1802 -4396.7573 PRESSURE: 2304 -4514.38 -119.51 -74.2926 -119.51 -4499.17 -6.45724 -74.2926 -6.45724 -4182.55 GPRESSURE: 2304 -4509.82 -116.828 -71.0827 -117.303 -4495.06 -7.6354 -74.7282 -8.31166 -4177.94 ENERGY: 2304 2576.8760 3603.7320 5567.5466 9.2712 -90489.2079 2175.0892 0.0000 0.0000 0.0000 -76556.6929 0.0000 -76556.6929 -76556.6929 0.0000 -4398.7032 -4394.2723 329585.6008 -4398.7032 -4394.2723 PRESSURE: 2305 -4511.33 -113.926 -75.8339 -113.926 -4499.73 -0.839669 -75.8339 -0.839669 -4172.32 GPRESSURE: 2305 -4505.68 -107.204 -72.3798 -107.552 -4492.53 -1.01399 -75.5566 -5.21649 -4170.28 ENERGY: 2305 2585.7292 3606.1113 5567.5065 9.3067 -90497.0065 2177.6960 0.0000 0.0000 0.0000 -76550.6567 0.0000 -76550.6567 -76550.6567 0.0000 -4394.4606 -4389.4964 329585.6008 -4394.4606 -4389.4964 LINE MINIMIZER BRACKET: DX 0.000630619 0.00126124 DU -0.762361 6.0362 DUDX -3221.22 772.067 8759.44 PRESSURE: 2306 -4514.88 -120.036 -74.1319 -120.036 -4499.3 -7.01107 -74.1319 -7.01107 -4183.71 GPRESSURE: 2306 -4510.24 -117.746 -70.9431 -118.233 -4495.3 -8.2851 -74.6354 -8.6185 -4178.67 ENERGY: 2306 2576.3847 3603.6154 5567.5560 9.2773 -90488.4378 2174.8737 0.0000 0.0000 0.0000 -76556.7308 0.0000 -76556.7308 -76556.7308 0.0000 -4399.2967 -4394.7389 329585.6008 -4399.2967 -4394.7389 LINE MINIMIZER BRACKET: DX 0.00050773 0.000122889 DU -0.800248 0.0378869 DUDX -3221.22 -6.04679 772.067 LINE MINIMIZER REDUCING GRADIENT FROM 7356.24 TO 7.35624 PRESSURE: 2307 -4514.07 -126.896 -70.6464 -126.896 -4498.83 -8.07933 -70.6464 -8.07933 -4177.99 GPRESSURE: 2307 -4510.17 -123.448 -69.767 -124.684 -4495.31 -8.41286 -73.3511 -10.3205 -4174.31 ENERGY: 2307 2575.3862 3604.4708 5567.5604 9.2453 -90492.5018 2175.9186 0.0000 0.0000 0.0000 -76559.9205 0.0000 -76559.9205 -76559.9205 0.0000 -4396.9658 -4393.2608 329585.6008 -4396.9658 -4393.2608 PRESSURE: 2308 -4514.42 -133.831 -67.1203 -133.831 -4499.2 -9.15824 -67.1203 -9.15824 -4173.18 GPRESSURE: 2308 -4510.38 -129.235 -68.545 -131.205 -4495.27 -8.53947 -72.0237 -12.0228 -4170 ENERGY: 2308 2576.0950 3605.8093 5567.5886 9.2524 -90496.6064 2177.1296 0.0000 0.0000 0.0000 -76560.7315 0.0000 -76560.7315 -76560.7315 0.0000 -4395.5979 -4391.8828 329585.6008 -4395.5979 -4391.8828 PRESSURE: 2309 -4518.23 -147.919 -60.0676 -147.919 -4502.45 -11.3253 -60.0676 -11.3253 -4166.02 GPRESSURE: 2309 -4511.32 -141.037 -66.1067 -144.46 -4495.1 -8.77406 -69.3837 -15.4194 -4161.31 ENERGY: 2309 2582.6403 3609.9340 5567.7162 9.3845 -90504.7783 2180.0473 0.0000 0.0000 0.0000 -76555.0560 0.0000 -76555.0560 -76555.0560 0.0000 -4395.5664 -4389.2463 329585.6008 -4395.5664 -4389.2463 LINE MINIMIZER BRACKET: DX 0.000599508 0.00119902 DU -0.810932 5.67549 DUDX -3333.07 689.545 8738.18 PRESSURE: 2310 -4514.31 -132.639 -67.7078 -132.639 -4499.1 -8.98903 -67.7078 -8.98903 -4173.97 GPRESSURE: 2310 -4510.35 -128.235 -68.7428 -130.084 -4495.3 -8.53079 -72.2401 -11.7482 -4170.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 2575.8555 3605.5495 5567.5822 9.2484 -90495.9369 2176.9135 0.0000 0.0000 0.0000 -76560.7877 0.0000 -76560.7877 -76560.7877 0.0000 -4395.7921 -4392.1395 329585.6008 -4395.7921 -4392.1395 LINE MINIMIZER BRACKET: DX 0.000498297 0.000101211 DU -0.867171 0.0562391 DUDX -3333.07 10.4412 689.545 PRESSURE: 2311 -4514.22 -132.062 -68.0151 -132.062 -4499.02 -8.90674 -68.0151 -8.90674 -4174.34 GPRESSURE: 2311 -4510.3 -127.754 -68.8589 -129.543 -4495.28 -8.52957 -72.3655 -11.6142 -4171.12 ENERGY: 2311 2575.7555 3605.4266 5567.5793 9.2469 -90495.5757 2176.8089 0.0000 0.0000 0.0000 -76560.7585 0.0000 -76560.7585 -76560.7585 0.0000 -4395.8603 -4392.2290 329585.6008 -4395.8603 -4392.2290 LINE MINIMIZER BRACKET: DX 4.98297e-05 0.000101211 DU -0.0291608 0.0562391 DUDX -323.932 10.4412 689.545 PRESSURE: 2312 -4514.3 -132.583 -67.7351 -132.583 -4499.1 -8.97771 -67.7351 -8.97771 -4174.01 GPRESSURE: 2312 -4510.35 -128.189 -68.7515 -130.032 -4495.3 -8.52718 -72.249 -11.7323 -4170.81 ENERGY: 2312 2575.8450 3605.5370 5567.5819 9.2483 -90495.9046 2176.9030 0.0000 0.0000 0.0000 -76560.7894 0.0000 -76560.7894 -76560.7894 0.0000 -4395.8032 -4392.1527 329585.6008 -4395.8032 -4392.1527 LINE MINIMIZER BRACKET: DX 4.48467e-05 4.98297e-06 DU -0.0308671 0.00170634 DUDX -323.932 -22.9765 10.4412 PRESSURE: 2313 -4514.3 -132.59 -67.7335 -132.59 -4499.1 -8.97957 -67.7335 -8.97957 -4174.01 GPRESSURE: 2313 -4510.35 -128.195 -68.7517 -130.038 -4495.3 -8.52824 -72.2492 -11.7347 -4170.81 ENERGY: 2313 2575.8460 3605.5383 5567.5819 9.2483 -90495.9092 2176.9041 0.0000 0.0000 0.0000 -76560.7906 0.0000 -76560.7906 -76560.7906 0.0000 -4395.8035 -4392.1528 329585.6008 -4395.8035 -4392.1528 LINE MINIMIZER BRACKET: DX 4.98297e-07 4.48467e-06 DU -0.00113909 0.00284543 DUDX -22.9765 -19.6326 10.4412 PRESSURE: 2314 -4514.3 -132.595 -67.7308 -132.595 -4499.1 -8.98038 -67.7308 -8.98038 -4174 GPRESSURE: 2314 -4510.35 -128.199 -68.7508 -130.043 -4495.3 -8.52833 -72.2482 -11.736 -4170.8 ENERGY: 2314 2575.8470 3605.5394 5567.5820 9.2483 -90495.9121 2176.9050 0.0000 0.0000 0.0000 -76560.7904 0.0000 -76560.7904 -76560.7904 0.0000 -4395.8026 -4392.1518 329585.6008 -4395.8026 -4392.1518 LINE MINIMIZER BRACKET: DX 4.98297e-07 4.48467e-07 DU -0.00113909 0.0001449 DUDX -22.9765 -19.6326 -16.6234 PRESSURE: 2315 -4514.3 -132.59 -67.7335 -132.59 -4499.1 -8.97957 -67.7335 -8.97957 -4174.01 GPRESSURE: 2315 -4510.35 -128.195 -68.7517 -130.038 -4495.3 -8.52824 -72.2492 -11.7347 -4170.81 ENERGY: 2315 2575.8460 3605.5383 5567.5819 9.2483 -90495.9092 2176.9041 0.0000 0.0000 0.0000 -76560.7906 0.0000 -76560.7906 -76560.7906 0.0000 -4395.8035 -4392.1528 329585.6008 -4395.8035 -4392.1528 LINE MINIMIZER REDUCING GRADIENT FROM 6430.56 TO 6.43056 PRESSURE: 2316 -4509.78 -124.81 -68.3336 -124.81 -4491.72 -10.1612 -68.3336 -10.1612 -4172.25 GPRESSURE: 2316 -4509.45 -121.092 -71.3297 -121.944 -4490.38 -9.15656 -73.253 -12.7006 -4171.2 ENERGY: 2316 2574.1570 3606.3835 5567.4561 9.3035 -90498.7790 2177.8137 0.0000 0.0000 0.0000 -76563.6651 0.0000 -76563.6651 -76563.6651 0.0000 -4391.2477 -4390.3409 329585.6008 -4391.2477 -4390.3409 PRESSURE: 2317 -4506.16 -117.113 -68.8751 -117.113 -4485.16 -11.2692 -68.8751 -11.2692 -4171.22 GPRESSURE: 2317 -4508.72 -114.074 -73.8291 -113.936 -4485.51 -9.72286 -74.1833 -13.6065 -4171.59 ENERGY: 2317 2573.9204 3607.6717 5567.3505 9.3784 -90501.6920 2178.8699 0.0000 0.0000 0.0000 -76564.5011 0.0000 -76564.5011 -76564.5011 0.0000 -4387.5150 -4388.6095 329585.6008 -4387.5150 -4388.6095 PRESSURE: 2318 -4501.26 -101.848 -70.0785 -101.848 -4474.52 -13.5522 -70.0785 -13.5522 -4171.48 GPRESSURE: 2318 -4507.35 -100.173 -78.9038 -98.0321 -4475.99 -10.9487 -76.1146 -15.5111 -4172.49 ENERGY: 2318 2577.8040 3611.5759 5567.2001 9.5874 -90507.5613 2181.4200 0.0000 0.0000 0.0000 -76559.9738 0.0000 -76559.9738 -76559.9738 0.0000 -4382.4184 -4385.2759 329585.6008 -4382.4184 -4385.2759 LINE MINIMIZER BRACKET: DX 0.000612544 0.00122509 DU -0.835966 4.52726 DUDX -3058.56 310.887 7047.63 PRESSURE: 2319 -4506.45 -117.886 -68.8106 -117.886 -4485.77 -11.1619 -68.8106 -11.1619 -4171.29 GPRESSURE: 2319 -4508.75 -114.779 -73.5701 -114.74 -4485.99 -9.6689 -74.0804 -13.5185 -4171.55 ENERGY: 2319 2573.8787 3607.5229 5567.3602 9.3700 -90501.3852 2178.7577 0.0000 0.0000 0.0000 -76564.4956 0.0000 -76564.4956 -76564.4956 0.0000 -4387.8353 -4388.7632 329585.6008 -4387.8353 -4388.7632 LINE MINIMIZER BRACKET: DX 6.12544e-05 0.00122509 DU -0.00550038 4.52726 DUDX -26.009 310.887 7047.63 PRESSURE: 2320 -4506.27 -117.415 -68.8492 -117.415 -4485.4 -11.2297 -68.8492 -11.2297 -4171.24 GPRESSURE: 2320 -4508.73 -114.35 -73.7276 -114.251 -4485.7 -9.70421 -74.1424 -13.5747 -4171.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 2573.9025 3607.6135 5567.3542 9.3751 -90501.5720 2178.8262 0.0000 0.0000 0.0000 -76564.5005 0.0000 -76564.5005 -76564.5005 0.0000 -4387.6373 -4388.6679 329585.6008 -4387.6373 -4388.6679 LINE MINIMIZER BRACKET: DX 2.37635e-05 0.00122509 DU -0.000603453 4.52726 DUDX 180.166 310.887 7047.63 PRESSURE: 2321 -4506.16 -117.113 -68.8751 -117.113 -4485.16 -11.2692 -68.8751 -11.2692 -4171.22 GPRESSURE: 2321 -4508.72 -114.074 -73.8291 -113.936 -4485.51 -9.72286 -74.1833 -13.6065 -4171.59 ENERGY: 2321 2573.9204 3607.6717 5567.3505 9.3784 -90501.6920 2178.8699 0.0000 0.0000 0.0000 -76564.5011 0.0000 -76564.5011 -76564.5011 0.0000 -4387.5150 -4388.6095 329585.6008 -4387.5150 -4388.6095 LINE MINIMIZER REDUCING GRADIENT FROM 6494.78 TO 6.49478 PRESSURE: 2322 -4505.03 -121.581 -68.9125 -121.581 -4486.27 -7.33142 -68.9125 -7.33142 -4164.66 GPRESSURE: 2322 -4510.68 -118.632 -72.6641 -118.436 -4489.28 -5.91062 -71.942 -9.76534 -4169.59 ENERGY: 2322 2573.2862 3607.7480 5567.1592 9.3920 -90505.2312 2180.4255 0.0000 0.0000 0.0000 -76567.2202 0.0000 -76567.2202 -76567.2202 0.0000 -4385.3186 -4389.8475 329585.6008 -4385.3186 -4389.8475 PRESSURE: 2323 -4504.68 -126.018 -68.8895 -126.018 -4488.28 -3.39462 -68.8895 -3.39462 -4158.77 GPRESSURE: 2323 -4512.69 -123.174 -71.4393 -122.917 -4493.21 -2.10882 -69.6464 -5.9407 -4167.57 ENERGY: 2323 2573.9364 3608.2642 5566.9897 9.4313 -90508.8086 2182.1191 0.0000 0.0000 0.0000 -76568.0677 0.0000 -76568.0677 -76568.0677 0.0000 -4383.9085 -4391.1580 329585.6008 -4383.9085 -4391.1580 PRESSURE: 2324 -4506.3 -134.817 -68.8697 -134.817 -4494.57 4.58163 -68.8697 4.58163 -4149.22 GPRESSURE: 2324 -4516.87 -132.244 -69.0181 -131.844 -4501.19 5.57807 -65.0876 1.7969 -4163.69 ENERGY: 2324 2579.0815 3610.6160 5566.7167 9.5850 -90516.0079 2185.9199 0.0000 0.0000 0.0000 -76564.0888 0.0000 -76564.0888 -76564.0888 0.0000 -4383.3652 -4393.9161 329585.6008 -4383.3652 -4393.9161 LINE MINIMIZER BRACKET: DX 0.00056658 0.00113316 DU -0.847488 3.97894 DUDX -3162.47 163.798 6804.21 PRESSURE: 2325 -4504.66 -125.571 -68.9001 -125.571 -4488.07 -3.7929 -68.9001 -3.7929 -4159.36 GPRESSURE: 2325 -4512.47 -122.717 -71.57 -122.465 -4492.85 -2.49354 -69.8836 -6.32702 -4167.8 ENERGY: 2325 2573.8137 3608.1928 5567.0057 9.4263 -90508.4621 2181.9436 0.0000 0.0000 0.0000 -76568.0801 0.0000 -76568.0801 -76568.0801 0.0000 -4384.0294 -4391.0385 329585.6008 -4384.0294 -4391.0385 LINE MINIMIZER BRACKET: DX 0.000509922 5.6658e-05 DU -0.859826 0.0123381 DUDX -3162.47 -168.64 163.798 PRESSURE: 2326 -4504.67 -125.668 -68.8976 -125.668 -4488.12 -3.70044 -68.8976 -3.70044 -4159.23 GPRESSURE: 2326 -4512.53 -122.816 -71.5408 -122.562 -4492.93 -2.40357 -69.8317 -6.23715 -4167.76 ENERGY: 2326 2573.8394 3608.2080 5567.0022 9.4274 -90508.5432 2181.9818 0.0000 0.0000 0.0000 -76568.0846 0.0000 -76568.0846 -76568.0846 0.0000 -4384.0089 -4391.0710 329585.6008 -4384.0089 -4391.0710 LINE MINIMIZER BRACKET: DX 1.23637e-05 4.42942e-05 DU -0.0044837 0.0168218 DUDX -168.64 -96.1071 163.798 PRESSURE: 2327 -4504.68 -125.706 -68.8946 -125.706 -4488.14 -3.67316 -68.8946 -3.67316 -4159.19 GPRESSURE: 2327 -4512.55 -122.855 -71.528 -122.602 -4492.96 -2.37756 -69.8104 -6.21075 -4167.74 ENERGY: 2327 2573.8488 3608.2136 5567.0009 9.4278 -90508.5720 2181.9956 0.0000 0.0000 0.0000 -76568.0854 0.0000 -76568.0854 -76568.0854 0.0000 -4384.0009 -4391.0824 329585.6008 -4384.0009 -4391.0824 LINE MINIMIZER BRACKET: DX 4.47274e-06 3.98215e-05 DU -0.000814846 0.0176367 DUDX -96.1071 -69.8722 163.798 PRESSURE: 2328 -4504.68 -125.738 -68.8954 -125.738 -4488.15 -3.65162 -68.8954 -3.65162 -4159.14 GPRESSURE: 2328 -4512.56 -122.888 -71.5205 -122.633 -4492.98 -2.35701 -69.7953 -6.19021 -4167.72 ENERGY: 2328 2573.8573 3608.2186 5566.9998 9.4281 -90508.5962 2182.0079 0.0000 0.0000 0.0000 -76568.0846 0.0000 -76568.0846 -76568.0846 0.0000 -4383.9921 -4391.0905 329585.6008 -4383.9921 -4391.0905 LINE MINIMIZER BRACKET: DX 4.47274e-06 3.98215e-06 DU -0.000814846 0.000795626 DUDX -96.1071 -69.8722 -46.501 PRESSURE: 2329 -4504.68 -125.706 -68.8946 -125.706 -4488.14 -3.67316 -68.8946 -3.67316 -4159.19 GPRESSURE: 2329 -4512.55 -122.855 -71.528 -122.602 -4492.96 -2.37756 -69.8104 -6.21075 -4167.74 ENERGY: 2329 2573.8488 3608.2136 5567.0009 9.4278 -90508.5720 2181.9956 0.0000 0.0000 0.0000 -76568.0854 0.0000 -76568.0854 -76568.0854 0.0000 -4384.0009 -4391.0824 329585.6008 -4384.0009 -4391.0824 LINE MINIMIZER REDUCING GRADIENT FROM 6047.88 TO 6.04788 PRESSURE: 2330 -4504.46 -124.734 -73.0555 -124.734 -4491.31 -2.65091 -73.0555 -2.65091 -4168.37 GPRESSURE: 2330 -4509.61 -122.125 -74.3543 -122.838 -4495.05 -1.6064 -72.9584 -5.27682 -4174.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 2573.6767 3608.3154 5566.8922 9.3826 -90512.1373 2183.3213 0.0000 0.0000 0.0000 -76570.5491 0.0000 -76570.5491 -76570.5491 0.0000 -4388.0485 -4392.9030 329585.6008 -4388.0485 -4392.9030 PRESSURE: 2331 -4505.03 -123.791 -77.2039 -123.791 -4495.17 -1.59486 -77.2039 -1.59486 -4178.24 GPRESSURE: 2331 -4506.84 -121.447 -77.1473 -123.118 -4497.19 -0.799251 -76.0727 -4.30816 -4180.46 ENERGY: 2331 2574.9902 3608.8435 5566.8120 9.3766 -90515.7286 2184.7623 0.0000 0.0000 0.0000 -76570.9440 0.0000 -76570.9440 -76570.9440 0.0000 -4392.8149 -4394.8330 329585.6008 -4392.8149 -4394.8330 PRESSURE: 2332 -4508.58 -121.988 -85.5071 -121.988 -4504.94 0.530734 -85.5071 0.530734 -4199.88 GPRESSURE: 2332 -4501.84 -120.209 -82.6687 -123.789 -4501.65 0.819888 -82.2446 -2.3621 -4193.45 ENERGY: 2332 2582.0749 3611.1791 5566.7373 9.4831 -90522.9584 2187.9904 0.0000 0.0000 0.0000 -76565.4935 0.0000 -76565.4935 -76565.4935 0.0000 -4404.4668 -4398.9807 329585.6008 -4404.4668 -4398.9807 LINE MINIMIZER BRACKET: DX 0.000582289 0.00116458 DU -0.394866 5.45045 DUDX -2485.16 1078.13 8210.23 PRESSURE: 2333 -4504.79 -124.061 -75.9326 -124.061 -4493.94 -1.92805 -75.9326 -1.92805 -4175.13 GPRESSURE: 2333 -4507.7 -121.633 -76.2938 -123.013 -4496.56 -1.05433 -75.1231 -4.61677 -4178.47 ENERGY: 2333 2574.4290 3608.6361 5566.8336 9.3742 -90514.6326 2184.3078 0.0000 0.0000 0.0000 -76571.0519 0.0000 -76571.0519 -76571.0519 0.0000 -4391.2861 -4394.2394 329585.6008 -4391.2861 -4394.2394 LINE MINIMIZER BRACKET: DX 0.000403562 0.000178727 DU -0.502813 0.107947 DUDX -2485.16 -15.632 1078.13 PRESSURE: 2334 -4504.82 -124.035 -76.0661 -124.035 -4494.05 -1.89609 -76.0661 -1.89609 -4175.44 GPRESSURE: 2334 -4507.62 -121.616 -76.3861 -123.025 -4496.62 -1.02932 -75.2242 -4.58752 -4178.67 ENERGY: 2334 2574.4788 3608.6550 5566.8313 9.3743 -90514.7445 2184.3528 0.0000 0.0000 0.0000 -76571.0523 0.0000 -76571.0523 -76571.0523 0.0000 -4391.4388 -4394.3009 329585.6008 -4391.4388 -4394.3009 LINE MINIMIZER BRACKET: DX 1.78727e-05 0.000160854 DU -0.000436836 0.108383 DUDX -15.632 93.7377 1078.13 PRESSURE: 2335 -4504.82 -124.041 -76.01 -124.041 -4494.01 -1.90963 -76.01 -1.90963 -4175.32 GPRESSURE: 2335 -4507.65 -121.618 -76.3464 -123.016 -4496.6 -1.04025 -75.1813 -4.60003 -4178.59 ENERGY: 2335 2574.4589 3608.6474 5566.8322 9.3743 -90514.7031 2184.3349 0.0000 0.0000 0.0000 -76571.0553 0.0000 -76571.0553 -76571.0553 0.0000 -4391.3816 -4394.2801 329585.6008 -4391.3816 -4394.2801 LINE MINIMIZER BRACKET: DX 1.07845e-05 7.08816e-06 DU -0.00342061 0.00298377 DUDX -15.632 50.3694 93.7377 PRESSURE: 2336 -4504.82 -124.044 -76.003 -124.044 -4494 -1.91195 -76.003 -1.91195 -4175.3 GPRESSURE: 2336 -4507.66 -121.621 -76.3417 -123.016 -4496.59 -1.04201 -75.1761 -4.60214 -4178.58 ENERGY: 2336 2574.4559 3608.6463 5566.8324 9.3743 -90514.6971 2184.3322 0.0000 0.0000 0.0000 -76571.0561 0.0000 -76571.0561 -76571.0561 0.0000 -4391.3733 -4394.2772 329585.6008 -4391.3733 -4394.2772 LINE MINIMIZER BRACKET: DX 9.70609e-06 1.07845e-06 DU -0.004157 0.000736393 DUDX -15.632 43.7698 50.3694 PRESSURE: 2337 -4504.81 -124.047 -75.998 -124.047 -4494 -1.91557 -75.998 -1.91557 -4175.28 GPRESSURE: 2337 -4507.66 -121.623 -76.3389 -123.017 -4496.59 -1.04516 -75.173 -4.60552 -4178.57 ENERGY: 2337 2574.4532 3608.6453 5566.8325 9.3743 -90514.6893 2184.3297 0.0000 0.0000 0.0000 -76571.0543 0.0000 -76571.0543 -76571.0543 0.0000 -4391.3631 -4394.2719 329585.6008 -4391.3631 -4394.2719 LINE MINIMIZER BRACKET: DX 9.70609e-07 1.07845e-06 DU -0.0017092 0.000736393 DUDX 37.8231 43.7698 50.3694 PRESSURE: 2338 -4504.82 -124.044 -76.003 -124.044 -4494 -1.91195 -76.003 -1.91195 -4175.3 GPRESSURE: 2338 -4507.66 -121.621 -76.3417 -123.016 -4496.59 -1.04201 -75.1761 -4.60214 -4178.58 ENERGY: 2338 2574.4559 3608.6463 5566.8324 9.3743 -90514.6971 2184.3322 0.0000 0.0000 0.0000 -76571.0561 0.0000 -76571.0561 -76571.0561 0.0000 -4391.3733 -4394.2772 329585.6008 -4391.3733 -4394.2772 LINE MINIMIZER REDUCING GRADIENT FROM 5392.76 TO 5.39276 PRESSURE: 2339 -4507.65 -125.692 -73.5084 -125.692 -4494.27 -2.47359 -73.5084 -2.47359 -4175.86 GPRESSURE: 2339 -4507.26 -123.971 -74.8587 -125.32 -4494.28 -1.03118 -72.9338 -3.81951 -4175.29 ENERGY: 2339 2574.6340 3608.1153 5566.7861 9.3103 -90517.6685 2185.4295 0.0000 0.0000 0.0000 -76573.3933 0.0000 -76573.3933 -76573.3933 0.0000 -4392.5901 -4392.2735 329585.6008 -4392.5901 -4392.2735 PRESSURE: 2340 -4511.07 -127.318 -70.9914 -127.318 -4495.11 -3.04949 -70.9914 -3.04949 -4176.94 GPRESSURE: 2340 -4506.93 -126.309 -73.3453 -127.613 -4492.03 -1.03383 -70.6653 -3.06193 -4172.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 2575.8603 3607.9917 5566.7628 9.2711 -90520.6462 2186.6241 0.0000 0.0000 0.0000 -76574.1362 0.0000 -76574.1362 -76574.1362 0.0000 -4394.3693 -4390.3305 329585.6008 -4394.3693 -4390.3305 PRESSURE: 2341 -4519.69 -130.478 -66.0726 -130.478 -4498.42 -4.23069 -66.0726 -4.23069 -4180.63 GPRESSURE: 2341 -4506.53 -130.945 -70.3994 -132.14 -4487.65 -1.06196 -66.1936 -1.56212 -4165.6 ENERGY: 2341 2581.4606 3608.9673 5566.7849 9.2681 -90526.5908 2189.3056 0.0000 0.0000 0.0000 -76570.8043 0.0000 -76570.8043 -76570.8043 0.0000 -4399.5790 -4386.5915 329585.6008 -4399.5790 -4386.5915 LINE MINIMIZER BRACKET: DX 0.000580716 0.00116143 DU -0.742954 3.33196 DUDX -2667.73 59.4927 5522.13 PRESSURE: 2342 -4510.69 -127.16 -71.2431 -127.16 -4495.01 -2.99484 -71.2431 -2.99484 -4176.8 GPRESSURE: 2342 -4506.95 -126.08 -73.4967 -127.389 -4492.27 -1.03594 -70.8929 -3.14002 -4172.35 ENERGY: 2342 2575.6905 3607.9857 5566.7641 9.2739 -90520.3479 2186.5002 0.0000 0.0000 0.0000 -76574.1334 0.0000 -76574.1334 -76574.1334 0.0000 -4394.1658 -4390.5221 329585.6008 -4394.1658 -4390.5221 LINE MINIMIZER BRACKET: DX 5.80716e-05 0.00116143 DU -0.00279148 3.33196 DUDX -213.34 59.4927 5522.13 PRESSURE: 2343 -4510.96 -127.274 -71.0601 -127.274 -4495.09 -3.03428 -71.0601 -3.03428 -4176.9 GPRESSURE: 2343 -4506.93 -126.245 -73.3859 -127.551 -4492.1 -1.03438 -70.7272 -3.08365 -4172.12 ENERGY: 2343 2575.8123 3607.9896 5566.7631 9.2719 -90520.5656 2186.5897 0.0000 0.0000 0.0000 -76574.1390 0.0000 -76574.1390 -76574.1390 0.0000 -4394.3148 -4390.3857 329585.6008 -4394.3148 -4390.3857 LINE MINIMIZER BRACKET: DX 4.20119e-05 1.60597e-05 DU -0.00558306 0.00279158 DUDX -213.34 -15.9589 59.4927 PRESSURE: 2344 -4510.96 -127.28 -71.0542 -127.28 -4495.09 -3.03507 -71.0542 -3.03507 -4176.9 GPRESSURE: 2344 -4506.93 -126.253 -73.3826 -127.559 -4492.1 -1.03368 -70.722 -3.08082 -4172.11 ENERGY: 2344 2575.8170 3607.9898 5566.7631 9.2718 -90520.5729 2186.5931 0.0000 0.0000 0.0000 -76574.1379 0.0000 -76574.1379 -76574.1379 0.0000 -4394.3192 -4390.3792 329585.6008 -4394.3192 -4390.3792 LINE MINIMIZER BRACKET: DX 4.20119e-05 1.60597e-06 DU -0.00558306 0.00106594 DUDX -213.34 -15.9589 -8.41461 PRESSURE: 2345 -4510.96 -127.274 -71.0601 -127.274 -4495.09 -3.03428 -71.0601 -3.03428 -4176.9 GPRESSURE: 2345 -4506.93 -126.245 -73.3859 -127.551 -4492.1 -1.03438 -70.7272 -3.08365 -4172.12 ENERGY: 2345 2575.8123 3607.9896 5566.7631 9.2719 -90520.5656 2186.5897 0.0000 0.0000 0.0000 -76574.1390 0.0000 -76574.1390 -76574.1390 0.0000 -4394.3148 -4390.3857 329585.6008 -4394.3148 -4390.3857 LINE MINIMIZER REDUCING GRADIENT FROM 4957.25 TO 4.95725 PRESSURE: 2346 -4505.29 -126.895 -72.6803 -126.895 -4499.43 -2.08246 -72.6803 -2.08246 -4176.66 GPRESSURE: 2346 -4503.52 -125.806 -75.0759 -126.892 -4496.81 -0.685039 -71.0886 -1.12179 -4172.1 ENERGY: 2346 2575.4452 3606.8972 5566.6430 9.2355 -90522.3210 2187.7592 0.0000 0.0000 0.0000 -76576.3410 0.0000 -76576.3410 -76576.3410 0.0000 -4393.7914 -4390.8077 329585.6008 -4393.7914 -4390.8077 PRESSURE: 2347 -4500.1 -126.494 -74.2907 -126.494 -4504.17 -1.08117 -74.2907 -1.08117 -4176.76 GPRESSURE: 2347 -4500.14 -125.357 -76.7523 -126.222 -4501.45 -0.283566 -71.4313 0.884908 -4172 ENERGY: 2347 2575.9834 3606.1060 5566.5380 9.2085 -90524.0238 2189.0138 0.0000 0.0000 0.0000 -76577.1740 0.0000 -76577.1740 -76577.1740 0.0000 -4393.6760 -4391.1998 329585.6008 -4393.6760 -4391.1998 PRESSURE: 2348 -4491.37 -125.89 -77.5467 -125.89 -4515.17 0.733594 -77.5467 0.733594 -4178.53 GPRESSURE: 2348 -4493.66 -124.69 -80.1024 -125.13 -4510.95 0.328428 -72.1251 4.68996 -4172.11 ENERGY: 2348 2579.7797 3605.4267 5566.3737 9.1827 -90527.5743 2191.7790 0.0000 0.0000 0.0000 -76575.0325 0.0000 -76575.0325 -76575.0325 0.0000 -4395.0245 -4392.2416 329585.6008 -4395.0245 -4392.2416 LINE MINIMIZER BRACKET: DX 0.000579522 0.00115904 DU -0.833015 2.14153 DUDX -2703.18 -447.852 4067.98 PRESSURE: 2349 -4499.16 -126.43 -74.6127 -126.43 -4505.18 -0.896179 -74.6127 -0.896179 -4176.87 GPRESSURE: 2349 -4499.52 -125.284 -77.0869 -126.108 -4502.4 -0.219055 -71.4991 1.26942 -4172.02 ENERGY: 2349 2576.1998 3605.9839 5566.5188 9.2042 -90524.3882 2189.2750 0.0000 0.0000 0.0000 -76577.2064 0.0000 -76577.2064 -76577.2064 0.0000 -4393.7373 -4391.3095 329585.6008 -4393.7373 -4391.3095 LINE MINIMIZER BRACKET: DX 0.000115904 0.00104314 DU -0.0324263 2.17395 DUDX -447.852 3.41793 4067.98 LINE MINIMIZER REDUCING GRADIENT FROM 5850.02 TO 5.85002 PRESSURE: 2350 -4499.34 -127.86 -72.101 -127.86 -4498.56 -1.05902 -72.101 -1.05902 -4181.38 GPRESSURE: 2350 -4500.14 -126.514 -74.6119 -128.238 -4496.98 -1.3586 -68.4502 1.07503 -4175.91 TIMING: 2350 CPU: 938.356, 0.382047/step Wall: 938.356, 0.382047/step, 0.175105 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2350 2575.8570 3605.1077 5566.3829 9.1995 -90526.7734 2190.7131 0.0000 0.0000 0.0000 -76579.5132 0.0000 -76579.5132 -76579.5132 0.0000 -4393.0963 -4391.0088 329585.6008 -4393.0963 -4391.0088 PRESSURE: 2351 -4500.14 -129.375 -69.558 -129.375 -4492.47 -1.22503 -69.558 -1.22503 -4186.44 GPRESSURE: 2351 -4500.87 -127.853 -72.0889 -130.473 -4491.61 -2.49791 -65.3563 0.87971 -4179.86 ENERGY: 2351 2576.4064 3604.5303 5566.2661 9.2198 -90529.1954 2192.2458 0.0000 0.0000 0.0000 -76580.5271 0.0000 -76580.5271 -76580.5271 0.0000 -4393.0139 -4390.7818 329585.6008 -4393.0139 -4390.7818 PRESSURE: 2352 -4503.33 -132.253 -64.4416 -132.253 -4481.88 -1.56736 -64.4416 -1.56736 -4197.9 GPRESSURE: 2352 -4502.47 -130.455 -66.9696 -134.859 -4481.03 -4.77572 -59.0868 0.469933 -4187.73 ENERGY: 2352 2580.1841 3604.2705 5566.0902 9.3344 -90534.0174 2195.5953 0.0000 0.0000 0.0000 -76578.5428 0.0000 -76578.5428 -76578.5428 0.0000 -4394.3702 -4390.4117 329585.6008 -4394.3702 -4390.4117 LINE MINIMIZER BRACKET: DX 0.000511936 0.00102387 DU -1.01385 1.98423 DUDX -3273.47 -696.784 4459.19 PRESSURE: 2353 -4500.44 -129.766 -68.8856 -129.766 -4490.9 -1.26847 -68.8856 -1.26847 -4187.85 GPRESSURE: 2353 -4501.08 -128.204 -71.4203 -131.058 -4490.15 -2.7998 -64.5367 0.827169 -4180.91 ENERGY: 2353 2576.7009 3604.4275 5566.2384 9.2293 -90529.8213 2192.6669 0.0000 0.0000 0.0000 -76580.5583 0.0000 -76580.5583 -76580.5583 0.0000 -4393.0612 -4390.7114 329585.6008 -4393.0612 -4390.7114 LINE MINIMIZER BRACKET: DX 0.000135386 0.000888486 DU -0.0312255 2.01546 DUDX -696.784 -15.2425 4459.19 PRESSURE: 2354 -4500.64 -130.024 -68.4286 -130.024 -4489.9 -1.29173 -68.4286 -1.29173 -4188.75 GPRESSURE: 2354 -4501.2 -128.436 -70.9648 -131.443 -4489.21 -2.99161 -63.9818 0.79804 -4181.55 ENERGY: 2354 2576.9282 3604.3714 5566.2210 9.2365 -90530.2184 2192.9469 0.0000 0.0000 0.0000 -76580.5145 0.0000 -76580.5145 -76580.5145 0.0000 -4393.0957 -4390.6508 329585.6008 -4393.0957 -4390.6508 LINE MINIMIZER BRACKET: DX 0.000135386 8.88486e-05 DU -0.0312255 0.0437746 DUDX -696.784 -15.2425 432.109 PRESSURE: 2355 -4500.45 -129.791 -68.8347 -129.791 -4490.8 -1.27706 -68.8347 -1.27706 -4187.94 GPRESSURE: 2355 -4501.09 -128.227 -71.3697 -131.096 -4490.06 -2.82537 -64.476 0.818534 -4180.97 ENERGY: 2355 2576.7224 3604.4215 5566.2367 9.2300 -90529.8627 2192.6948 0.0000 0.0000 0.0000 -76580.5574 0.0000 -76580.5574 -76580.5574 0.0000 -4393.0659 -4390.7070 329585.6008 -4393.0659 -4390.7070 LINE MINIMIZER BRACKET: DX 0.000135386 8.88486e-06 DU -0.0312255 0.00089911 DUDX -696.784 -15.2425 29.4564 PRESSURE: 2356 -4500.44 -129.768 -68.881 -129.768 -4490.89 -1.27148 -68.881 -1.27148 -4187.86 GPRESSURE: 2356 -4501.08 -128.206 -71.4157 -131.062 -4490.15 -2.80454 -64.5312 0.824078 -4180.92 ENERGY: 2356 2576.7031 3604.4269 5566.2383 9.2294 -90529.8283 2192.6697 0.0000 0.0000 0.0000 -76580.5610 0.0000 -76580.5610 -76580.5610 0.0000 -4393.0650 -4390.7143 329585.6008 -4393.0650 -4390.7143 LINE MINIMIZER BRACKET: DX 8.88486e-07 7.99638e-06 DU -0.00274659 0.0036457 DUDX -15.2425 -10.7645 29.4564 PRESSURE: 2357 -4500.45 -129.772 -68.8759 -129.772 -4490.89 -1.27211 -68.8759 -1.27211 -4187.87 GPRESSURE: 2357 -4501.08 -128.21 -71.4105 -131.067 -4490.14 -2.80666 -64.5252 0.82357 -4180.93 ENERGY: 2357 2576.7050 3604.4263 5566.2381 9.2295 -90529.8345 2192.6722 0.0000 0.0000 0.0000 -76580.5634 0.0000 -76580.5634 -76580.5634 0.0000 -4393.0682 -4390.7167 329585.6008 -4393.0682 -4390.7167 LINE MINIMIZER BRACKET: DX 7.99638e-07 7.19674e-06 DU -0.00239659 0.00604228 DUDX -10.7645 -6.75963 29.4564 PRESSURE: 2358 -4500.44 -129.772 -68.8726 -129.772 -4490.88 -1.27232 -68.8726 -1.27232 -4187.88 GPRESSURE: 2358 -4501.08 -128.21 -71.4072 -131.068 -4490.13 -2.80822 -64.5212 0.823347 -4180.93 ENERGY: 2358 2576.7067 3604.4258 5566.2380 9.2295 -90529.8362 2192.6744 0.0000 0.0000 0.0000 -76580.5617 0.0000 -76580.5617 -76580.5617 0.0000 -4393.0666 -4390.7144 329585.6008 -4393.0666 -4390.7144 LINE MINIMIZER BRACKET: DX 7.99638e-07 7.19674e-07 DU -0.00239659 0.00171827 DUDX -10.7645 -6.75963 -3.1323 PRESSURE: 2359 -4500.45 -129.772 -68.8759 -129.772 -4490.89 -1.27211 -68.8759 -1.27211 -4187.87 GPRESSURE: 2359 -4501.08 -128.21 -71.4105 -131.067 -4490.14 -2.80666 -64.5252 0.82357 -4180.93 ENERGY: 2359 2576.7050 3604.4263 5566.2381 9.2295 -90529.8345 2192.6722 0.0000 0.0000 0.0000 -76580.5634 0.0000 -76580.5634 -76580.5634 0.0000 -4393.0682 -4390.7167 329585.6008 -4393.0682 -4390.7167 LINE MINIMIZER REDUCING GRADIENT FROM 6879.71 TO 6.87971 PRESSURE: 2360 -4502.78 -126.204 -70.9954 -126.204 -4490.55 -1.09059 -70.9954 -1.09059 -4183.97 GPRESSURE: 2360 -4500.45 -124.181 -74.0728 -127.279 -4488.8 -3.11854 -66.9903 1.27723 -4176.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 2576.6378 3603.9760 5566.1585 9.2687 -90532.9306 2193.9704 0.0000 0.0000 0.0000 -76582.9192 0.0000 -76582.9192 -76582.9192 0.0000 -4392.4306 -4388.4401 329585.6008 -4392.4306 -4388.4401 PRESSURE: 2361 -4505.82 -122.665 -73.1192 -122.665 -4490.9 -0.931541 -73.1192 -0.931541 -4180.83 GPRESSURE: 2361 -4499.96 -120.192 -76.7256 -123.541 -4487.56 -3.44694 -69.4396 1.71342 -4171.45 ENERGY: 2361 2577.6482 3603.8696 5566.0931 9.3297 -90536.1270 2195.3745 0.0000 0.0000 0.0000 -76583.8118 0.0000 -76583.8118 -76583.8118 0.0000 -4392.5182 -4386.3233 329585.6008 -4392.5182 -4386.3233 PRESSURE: 2362 -4513.87 -115.596 -77.4968 -115.596 -4493.5 -0.62054 -77.4968 -0.62054 -4176.25 GPRESSURE: 2362 -4499.21 -112.292 -82.074 -116.127 -4485.28 -4.09874 -74.3935 2.58501 -4162.27 ENERGY: 2362 2582.9090 3604.6876 5566.0050 9.5168 -90542.5405 2198.5001 0.0000 0.0000 0.0000 -76580.9221 0.0000 -76580.9221 -76580.9221 0.0000 -4394.5409 -4382.2538 329585.6008 -4394.5409 -4382.2538 LINE MINIMIZER BRACKET: DX 0.000465498 0.000930996 DU -0.892616 2.88976 DUDX -3551.41 -220.896 6450.6 PRESSURE: 2363 -4506.53 -121.971 -73.5358 -121.971 -4491.05 -0.907864 -73.5358 -0.907864 -4180.25 GPRESSURE: 2363 -4499.89 -119.41 -77.2429 -122.81 -4487.33 -3.52176 -69.918 1.79142 -4170.51 ENERGY: 2363 2577.9798 3603.8896 5566.0818 9.3445 -90536.7693 2195.6680 0.0000 0.0000 0.0000 -76583.8058 0.0000 -76583.8058 -76583.8058 0.0000 -4392.6123 -4385.9092 329585.6008 -4392.6123 -4385.9092 LINE MINIMIZER BRACKET: DX 0.000465498 9.30996e-05 DU -0.892616 0.00608719 DUDX -3551.41 -220.896 445.57 PRESSURE: 2364 -4506.07 -122.4 -73.2799 -122.4 -4490.94 -0.91953 -73.2799 -0.91953 -4180.61 GPRESSURE: 2364 -4499.91 -119.893 -76.9245 -123.261 -4487.46 -3.47329 -69.6242 1.74645 -4171.08 ENERGY: 2364 2577.7710 3603.8757 5566.0887 9.3353 -90536.3654 2195.4872 0.0000 0.0000 0.0000 -76583.8076 0.0000 -76583.8076 -76583.8076 0.0000 -4392.5407 -4386.1524 329585.6008 -4392.5407 -4386.1524 LINE MINIMIZER BRACKET: DX 0.000465498 3.59183e-05 DU -0.892616 0.00427143 DUDX -3551.41 -220.896 36.252 PRESSURE: 2365 -4505.91 -122.577 -73.1776 -122.577 -4490.91 -0.926029 -73.1776 -0.926029 -4180.77 GPRESSURE: 2365 -4499.95 -120.093 -76.7961 -123.449 -4487.52 -3.45393 -69.5052 1.72623 -4171.34 ENERGY: 2365 2577.6874 3603.8713 5566.0917 9.3315 -90536.2077 2195.4110 0.0000 0.0000 0.0000 -76583.8148 0.0000 -76583.8148 -76583.8148 0.0000 -4392.5290 -4386.2717 329585.6008 -4392.5290 -4386.2717 LINE MINIMIZER BRACKET: DX 1.16742e-05 2.4244e-05 DU -0.00290898 0.00718041 DUDX -220.896 -137.289 36.252 PRESSURE: 2366 -4505.94 -122.548 -73.1911 -122.548 -4490.91 -0.927397 -73.1911 -0.927397 -4180.75 GPRESSURE: 2366 -4499.95 -120.061 -76.8138 -123.418 -4487.51 -3.45935 -69.5215 1.7268 -4171.3 ENERGY: 2366 2577.7005 3603.8720 5566.0912 9.3321 -90536.2354 2195.4231 0.0000 0.0000 0.0000 -76583.8166 0.0000 -76583.8166 -76583.8166 0.0000 -4392.5339 -4386.2560 329585.6008 -4392.5339 -4386.2560 LINE MINIMIZER BRACKET: DX 3.83937e-06 2.04047e-05 DU -0.00185531 0.00903572 DUDX -137.289 -109.812 36.252 PRESSURE: 2367 -4505.94 -122.533 -73.2001 -122.533 -4490.91 -0.923367 -73.2001 -0.923367 -4180.73 GPRESSURE: 2367 -4499.94 -120.043 -76.825 -123.402 -4487.5 -3.4576 -69.532 1.7319 -4171.28 ENERGY: 2367 2577.7074 3603.8723 5566.0909 9.3324 -90536.2440 2195.4295 0.0000 0.0000 0.0000 -76583.8114 0.0000 -76583.8114 -76583.8114 0.0000 -4392.5294 -4386.2406 329585.6008 -4392.5294 -4386.2406 LINE MINIMIZER BRACKET: DX 3.83937e-06 2.04047e-06 DU -0.00185531 0.00516311 DUDX -137.289 -109.812 -95.2059 PRESSURE: 2368 -4505.94 -122.548 -73.1911 -122.548 -4490.91 -0.927397 -73.1911 -0.927397 -4180.75 GPRESSURE: 2368 -4499.95 -120.061 -76.8138 -123.418 -4487.51 -3.45935 -69.5215 1.7268 -4171.3 ENERGY: 2368 2577.7005 3603.8720 5566.0912 9.3321 -90536.2354 2195.4231 0.0000 0.0000 0.0000 -76583.8166 0.0000 -76583.8166 -76583.8166 0.0000 -4392.5339 -4386.2560 329585.6008 -4392.5339 -4386.2560 LINE MINIMIZER REDUCING GRADIENT FROM 5112.76 TO 5.11276 PRESSURE: 2369 -4505.67 -124.869 -71.3276 -124.869 -4488.73 0.809934 -71.3276 0.809934 -4177.49 GPRESSURE: 2369 -4500.4 -122.034 -74.7071 -124.443 -4484.63 -2.09868 -67.7204 3.76752 -4168.26 ENERGY: 2369 2577.5747 3603.6561 5566.0294 9.3441 -90539.2128 2196.6778 0.0000 0.0000 0.0000 -76585.9308 0.0000 -76585.9308 -76585.9308 0.0000 -4390.6299 -4384.4279 329585.6008 -4390.6299 -4384.4279 PRESSURE: 2370 -4505.87 -127.096 -69.5197 -127.096 -4487.03 2.48699 -69.5197 2.48699 -4174.59 GPRESSURE: 2370 -4500.88 -123.923 -72.6418 -125.379 -4481.81 -0.787408 -65.9572 5.75527 -4165.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 2578.2898 3603.7038 5565.9807 9.3720 -90542.1790 2198.0040 0.0000 0.0000 0.0000 -76586.8286 0.0000 -76586.8286 -76586.8286 0.0000 -4389.1647 -4382.6198 329585.6008 -4389.1647 -4382.6198 PRESSURE: 2371 -4507.78 -131.671 -65.9117 -131.671 -4484.95 5.89111 -65.9117 5.89111 -4169.96 GPRESSURE: 2371 -4502.05 -127.845 -68.4658 -127.412 -4476.22 1.89479 -62.397 9.79322 -4158.96 ENERGY: 2371 2582.2423 3604.5906 5565.9225 9.4756 -90548.0907 2200.8709 0.0000 0.0000 0.0000 -76584.9887 0.0000 -76584.9887 -76584.9887 0.0000 -4387.5646 -4379.0755 329585.6008 -4387.5646 -4379.0755 LINE MINIMIZER BRACKET: DX 0.000529789 0.00105958 DU -0.89787 1.83991 DUDX -2851.27 -590.195 3931.9 PRESSURE: 2372 -4505.99 -127.68 -69.0587 -127.68 -4486.65 2.91831 -69.0587 2.91831 -4173.91 GPRESSURE: 2372 -4501 -124.423 -72.1115 -125.64 -4481.07 -0.447635 -65.5044 6.26539 -4164.38 ENERGY: 2372 2578.6049 3603.7579 5565.9705 9.3816 -90542.9192 2198.3517 0.0000 0.0000 0.0000 -76586.8526 0.0000 -76586.8526 -76586.8526 0.0000 -4388.8506 -4382.1516 329585.6008 -4388.8506 -4382.1516 LINE MINIMIZER BRACKET: DX 0.00013439 0.000925188 DU -0.0239815 1.86389 DUDX -590.195 -16.7286 3931.9 PRESSURE: 2373 -4506.1 -128.073 -68.7214 -128.073 -4486.43 3.20941 -68.7214 3.20941 -4173.45 GPRESSURE: 2373 -4501.1 -124.758 -71.7266 -125.81 -4480.59 -0.221838 -65.1722 6.6129 -4163.82 ENERGY: 2373 2578.8532 3603.8049 5565.9639 9.3889 -90543.4377 2198.5938 0.0000 0.0000 0.0000 -76586.8330 0.0000 -76586.8330 -76586.8330 0.0000 -4388.6615 -4381.8398 329585.6008 -4388.6615 -4381.8398 LINE MINIMIZER BRACKET: DX 0.00013439 9.25188e-05 DU -0.0239815 0.0196738 DUDX -590.195 -16.7286 378.101 PRESSURE: 2374 -4505.99 -127.717 -69.0255 -127.717 -4486.63 2.94643 -69.0255 2.94643 -4173.87 GPRESSURE: 2374 -4501 -124.454 -72.0734 -125.654 -4481.02 -0.425731 -65.4717 6.29888 -4164.33 ENERGY: 2374 2578.6286 3603.7622 5565.9698 9.3823 -90542.9675 2198.3759 0.0000 0.0000 0.0000 -76586.8487 0.0000 -76586.8487 -76586.8487 0.0000 -4388.8268 -4382.1161 329585.6008 -4388.8268 -4382.1161 LINE MINIMIZER BRACKET: DX 0.00013439 9.25188e-06 DU -0.0239815 0.00389782 DUDX -590.195 -16.7286 22.7571 PRESSURE: 2375 -4505.98 -127.686 -69.0532 -127.686 -4486.65 2.92068 -69.0532 2.92068 -4173.91 GPRESSURE: 2375 -4501 -124.428 -72.1056 -125.643 -4481.07 -0.445936 -65.4991 6.26828 -4164.37 ENERGY: 2375 2578.6072 3603.7583 5565.9704 9.3817 -90542.9222 2198.3542 0.0000 0.0000 0.0000 -76586.8504 0.0000 -76586.8504 -76586.8504 0.0000 -4388.8459 -4382.1458 329585.6008 -4388.8459 -4382.1458 LINE MINIMIZER BRACKET: DX 0.00013439 9.25188e-07 DU -0.0239815 0.00225172 DUDX -590.195 -16.7286 -12.7736 PRESSURE: 2376 -4505.99 -127.68 -69.0587 -127.68 -4486.65 2.91831 -69.0587 2.91831 -4173.91 GPRESSURE: 2376 -4501 -124.423 -72.1115 -125.64 -4481.07 -0.447635 -65.5044 6.26539 -4164.38 ENERGY: 2376 2578.6049 3603.7579 5565.9705 9.3816 -90542.9192 2198.3517 0.0000 0.0000 0.0000 -76586.8526 0.0000 -76586.8526 -76586.8526 0.0000 -4388.8506 -4382.1516 329585.6008 -4388.8506 -4382.1516 LINE MINIMIZER REDUCING GRADIENT FROM 5289.92 TO 5.28992 PRESSURE: 2377 -4500.48 -125.678 -68.3754 -125.678 -4486.3 2.10293 -68.3754 2.10293 -4173.16 GPRESSURE: 2377 -4498.63 -123.065 -71.0806 -123.592 -4482.9 -1.54755 -65.4056 5.11771 -4165.25 ENERGY: 2377 2577.6511 3603.9571 5565.8549 9.3697 -90545.4640 2199.6022 0.0000 0.0000 0.0000 -76589.0291 0.0000 -76589.0291 -76589.0291 0.0000 -4386.6475 -4382.2610 329585.6008 -4386.6475 -4382.2610 PRESSURE: 2378 -4495.24 -123.658 -67.7321 -123.658 -4486.24 1.25257 -67.7321 1.25257 -4172.8 GPRESSURE: 2378 -4496.13 -121.697 -70.0821 -121.538 -4484.63 -2.67127 -65.3371 3.93517 -4166.13 ENERGY: 2378 2577.2753 3604.4323 5565.7540 9.3713 -90547.9305 2200.9126 0.0000 0.0000 0.0000 -76590.1850 0.0000 -76590.1850 -76590.1850 0.0000 -4384.7632 -4382.2969 329585.6008 -4384.7632 -4382.2969 PRESSURE: 2379 -4486.21 -119.645 -66.4698 -119.645 -4487.48 -0.462249 -66.4698 -0.462249 -4173.52 GPRESSURE: 2379 -4491.36 -119.019 -68.0751 -117.492 -4488.28 -4.92394 -65.1811 1.5641 -4168.17 ENERGY: 2379 2578.2572 3606.2120 5565.5957 9.4155 -90553.0157 2203.7138 0.0000 0.0000 0.0000 -76589.8214 0.0000 -76589.8214 -76589.8214 0.0000 -4382.4049 -4382.6049 329585.6008 -4382.4049 -4382.6049 LINE MINIMIZER BRACKET: DX 0.000493341 0.000986681 DU -1.1559 0.363541 DUDX -3407.19 -1524.13 2244.14 PRESSURE: 2380 -4491.34 -122.037 -67.2238 -122.037 -4486.48 0.57802 -67.2238 0.57802 -4172.86 GPRESSURE: 2380 -4494.14 -120.608 -69.2803 -119.897 -4486.02 -3.56301 -65.2791 2.99438 -4166.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 2577.3928 3605.0159 5565.6832 9.3825 -90549.9297 2202.0116 0.0000 0.0000 0.0000 -76590.4437 0.0000 -76590.4437 -76590.4437 0.0000 -4383.5593 -4382.3538 329585.6008 -4383.5593 -4382.3538 LINE MINIMIZER BRACKET: DX 0.000397297 0.000589385 DU -0.258723 0.622263 DUDX -1524.13 -7.29233 2244.14 PRESSURE: 2381 -4490.79 -121.81 -67.1531 -121.81 -4486.55 0.463201 -67.1531 0.463201 -4172.87 GPRESSURE: 2381 -4493.85 -120.462 -69.1663 -119.668 -4486.24 -3.71046 -65.2742 2.84009 -4167 ENERGY: 2381 2577.4421 3605.1178 5565.6735 9.3849 -90550.2265 2202.1780 0.0000 0.0000 0.0000 -76590.4302 0.0000 -76590.4302 -76590.4302 0.0000 -4383.4036 -4382.3641 329585.6008 -4383.4036 -4382.3641 LINE MINIMIZER BRACKET: DX 0.000397297 5.89385e-05 DU -0.258723 0.0134927 DUDX -1524.13 -7.29233 217.813 PRESSURE: 2382 -4491.29 -122.013 -67.2163 -122.013 -4486.49 0.570389 -67.2163 0.570389 -4172.86 GPRESSURE: 2382 -4494.12 -120.593 -69.2685 -119.874 -4486.05 -3.57369 -65.2784 2.98276 -4166.91 ENERGY: 2382 2577.3973 3605.0259 5565.6822 9.3827 -90549.9628 2202.0282 0.0000 0.0000 0.0000 -76590.4463 0.0000 -76590.4463 -76590.4463 0.0000 -4383.5475 -4382.3589 329585.6008 -4383.5475 -4382.3589 LINE MINIMIZER BRACKET: DX 5.89385e-06 5.30446e-05 DU -0.00262449 0.0161172 DUDX -7.29233 15.2131 217.813 PRESSURE: 2383 -4491.3 -122.016 -67.2171 -122.016 -4486.49 0.571335 -67.2171 0.571335 -4172.86 GPRESSURE: 2383 -4494.12 -120.595 -69.2697 -119.877 -4486.05 -3.57243 -65.2785 2.98408 -4166.91 ENERGY: 2383 2577.3969 3605.0249 5565.6823 9.3827 -90549.9598 2202.0266 0.0000 0.0000 0.0000 -76590.4464 0.0000 -76590.4464 -76590.4464 0.0000 -4383.5490 -4382.3588 329585.6008 -4383.5490 -4382.3588 LINE MINIMIZER BRACKET: DX 5.30446e-06 5.89385e-07 DU -0.00270461 8.01248e-05 DUDX -7.29233 12.9627 15.2131 PRESSURE: 2384 -4491.3 -122.018 -67.2178 -122.018 -4486.49 0.572267 -67.2178 0.572267 -4172.86 GPRESSURE: 2384 -4494.12 -120.596 -69.2708 -119.879 -4486.04 -3.57125 -65.2786 2.9854 -4166.91 ENERGY: 2384 2577.3965 3605.0240 5565.6824 9.3827 -90549.9570 2202.0251 0.0000 0.0000 0.0000 -76590.4464 0.0000 -76590.4464 -76590.4464 0.0000 -4383.5504 -4382.3586 329585.6008 -4383.5504 -4382.3586 LINE MINIMIZER BRACKET: DX 5.30446e-07 5.89385e-07 DU -3.79389e-06 8.01248e-05 DUDX 10.9375 12.9627 15.2131 PRESSURE: 2385 -4491.3 -122.016 -67.2171 -122.016 -4486.49 0.571335 -67.2171 0.571335 -4172.86 GPRESSURE: 2385 -4494.12 -120.595 -69.2697 -119.877 -4486.05 -3.57243 -65.2785 2.98408 -4166.91 ENERGY: 2385 2577.3969 3605.0249 5565.6823 9.3827 -90549.9598 2202.0266 0.0000 0.0000 0.0000 -76590.4464 0.0000 -76590.4464 -76590.4464 0.0000 -4383.5490 -4382.3588 329585.6008 -4383.5490 -4382.3588 LINE MINIMIZER REDUCING GRADIENT FROM 5663.05 TO 5.66305 PRESSURE: 2386 -4490.31 -122.812 -66.7768 -122.812 -4481.48 1.79617 -66.7768 1.79617 -4164.83 GPRESSURE: 2386 -4493.85 -121.797 -68.1298 -120.392 -4482.31 -2.96462 -64.8448 3.27725 -4159.92 ENERGY: 2386 2576.9300 3605.6469 5565.5462 9.3056 -90553.0392 2203.0970 0.0000 0.0000 0.0000 -76592.5135 0.0000 -76592.5135 -76592.5135 0.0000 -4378.8725 -4378.6943 329585.6008 -4378.8725 -4378.6943 PRESSURE: 2387 -4489.83 -123.641 -66.3292 -123.641 -4476.85 2.98545 -66.3292 2.98545 -4157.3 GPRESSURE: 2387 -4493.66 -123.04 -66.9718 -120.942 -4478.56 -2.38291 -64.3854 3.54338 -4153.03 ENERGY: 2387 2577.3231 3606.5381 5565.4252 9.2422 -90556.1204 2204.2286 0.0000 0.0000 0.0000 -76593.3632 0.0000 -76593.3632 -76593.3632 0.0000 -4374.6608 -4375.0825 329585.6008 -4374.6608 -4375.0825 PRESSURE: 2388 -4490.31 -125.241 -65.4607 -125.241 -4469.04 5.27853 -65.4607 5.27853 -4143.67 GPRESSURE: 2388 -4493.46 -125.479 -64.6296 -121.991 -4471.27 -1.27582 -63.4556 4.00501 -4139.43 ENERGY: 2388 2580.6869 3609.1287 5565.2284 9.1562 -90562.3237 2206.6766 0.0000 0.0000 0.0000 -76591.4469 0.0000 -76591.4469 -76591.4469 0.0000 -4367.6728 -4368.0553 329585.6008 -4367.6728 -4368.0553 LINE MINIMIZER BRACKET: DX 0.000464408 0.000928816 DU -0.849714 1.91635 DUDX -3068.18 -474.291 4713.23 PRESSURE: 2389 -4489.79 -123.808 -66.227 -123.808 -4476.01 3.21394 -66.227 3.21394 -4155.85 GPRESSURE: 2389 -4493.62 -123.288 -66.7266 -121.054 -4477.84 -2.27354 -64.2798 3.58819 -4151.66 ENERGY: 2389 2577.5049 3606.7487 5565.4028 9.2312 -90556.7446 2204.4623 0.0000 0.0000 0.0000 -76593.3948 0.0000 -76593.3948 -76593.3948 0.0000 -4373.8832 -4374.3746 329585.6008 -4373.8832 -4374.3746 LINE MINIMIZER BRACKET: DX 9.28816e-05 0.000835934 DU -0.0316107 1.94796 DUDX -474.291 44.4546 4713.23 PRESSURE: 2390 -4489.8 -123.79 -66.2391 -123.79 -4476.08 3.18758 -66.2391 3.18758 -4155.99 GPRESSURE: 2390 -4493.63 -123.262 -66.7531 -121.041 -4477.91 -2.28777 -64.2919 3.57971 -4151.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 2577.4851 3606.7271 5565.4050 9.2322 -90556.6801 2204.4388 0.0000 0.0000 0.0000 -76593.3918 0.0000 -76593.3918 -76593.3918 0.0000 -4373.9578 -4374.4430 329585.6008 -4373.9578 -4374.4430 LINE MINIMIZER BRACKET: DX 9.28816e-06 0.000835934 DU -0.00299832 1.94796 DUDX -7.41207 44.4546 4713.23 PRESSURE: 2391 -4489.79 -123.806 -66.2288 -123.806 -4476.01 3.21258 -66.2288 3.21258 -4155.87 GPRESSURE: 2391 -4493.62 -123.286 -66.7297 -121.053 -4477.85 -2.27367 -64.2817 3.58839 -4151.67 ENERGY: 2391 2577.5029 3606.7465 5565.4030 9.2313 -90556.7389 2204.4600 0.0000 0.0000 0.0000 -76593.3954 0.0000 -76593.3954 -76593.3954 0.0000 -4373.8916 -4374.3824 329585.6008 -4373.8916 -4374.3824 LINE MINIMIZER BRACKET: DX 8.35934e-06 9.28816e-07 DU -0.00353569 0.000537366 DUDX -7.41207 39.2653 44.4546 PRESSURE: 2392 -4489.79 -123.804 -66.2299 -123.804 -4476.02 3.21035 -66.2299 3.21035 -4155.88 GPRESSURE: 2392 -4493.63 -123.283 -66.7319 -121.051 -4477.86 -2.27489 -64.2827 3.5878 -4151.69 ENERGY: 2392 2577.5011 3606.7446 5565.4032 9.2314 -90556.7340 2204.4578 0.0000 0.0000 0.0000 -76593.3960 0.0000 -76593.3960 -76593.3960 0.0000 -4373.8993 -4374.3896 329585.6008 -4373.8993 -4374.3896 LINE MINIMIZER BRACKET: DX 7.52341e-06 8.35934e-07 DU -0.00413007 0.000594376 DUDX -7.41207 34.5995 39.2653 PRESSURE: 2393 -4489.79 -123.803 -66.2306 -123.803 -4476.02 3.20437 -66.2306 3.20437 -4155.89 GPRESSURE: 2393 -4493.63 -123.281 -66.7337 -121.05 -4477.86 -2.27992 -64.2834 3.58333 -4151.69 ENERGY: 2393 2577.4995 3606.7428 5565.4034 9.2315 -90556.7267 2204.4559 0.0000 0.0000 0.0000 -76593.3937 0.0000 -76593.3937 -76593.3937 0.0000 -4373.9030 -4374.3927 329585.6008 -4373.9030 -4374.3927 LINE MINIMIZER BRACKET: DX 7.52341e-07 8.35934e-07 DU -0.00228333 0.000594376 DUDX 30.3955 34.5995 39.2653 PRESSURE: 2394 -4489.79 -123.804 -66.2299 -123.804 -4476.02 3.21035 -66.2299 3.21035 -4155.88 GPRESSURE: 2394 -4493.63 -123.283 -66.7319 -121.051 -4477.86 -2.27489 -64.2827 3.5878 -4151.69 ENERGY: 2394 2577.5011 3606.7446 5565.4032 9.2314 -90556.7340 2204.4578 0.0000 0.0000 0.0000 -76593.3960 0.0000 -76593.3960 -76593.3960 0.0000 -4373.8993 -4374.3896 329585.6008 -4373.8993 -4374.3896 LINE MINIMIZER REDUCING GRADIENT FROM 5322.63 TO 5.32263 PRESSURE: 2395 -4490.6 -123.695 -66.543 -123.695 -4476.66 3.36302 -66.543 3.36302 -4158.25 GPRESSURE: 2395 -4492.9 -123.627 -66.8847 -120.456 -4478.5 -2.02496 -64.185 3.60063 -4155.18 ENERGY: 2395 2577.2366 3607.1115 5565.2533 9.2059 -90559.8854 2205.6252 0.0000 0.0000 0.0000 -76595.4530 0.0000 -76595.4530 -76595.4530 0.0000 -4375.1714 -4375.5277 329585.6008 -4375.1714 -4375.5277 PRESSURE: 2396 -4491.77 -123.576 -66.8307 -123.576 -4477.73 3.50055 -66.8307 3.50055 -4161 GPRESSURE: 2396 -4492.14 -123.962 -67.0033 -119.851 -4479.21 -1.79631 -64.0481 3.59611 -4158.69 ENERGY: 2396 2577.6243 3607.7055 5565.1171 9.1978 -90563.0191 2206.8467 0.0000 0.0000 0.0000 -76596.5277 0.0000 -76596.5277 -76596.5277 0.0000 -4376.8321 -4376.6780 329585.6008 -4376.8321 -4376.6780 PRESSURE: 2397 -4495.33 -123.419 -67.4811 -123.419 -4480.97 3.84021 -67.4811 3.84021 -4167.74 GPRESSURE: 2397 -4490.65 -124.717 -67.2757 -118.721 -4480.59 -1.2778 -63.8174 3.64204 -4165.88 ENERGY: 2397 2580.3569 3609.5748 5564.8861 9.2342 -90569.2569 2209.4531 0.0000 0.0000 0.0000 -76595.7518 0.0000 -76595.7518 -76595.7518 0.0000 -4381.3476 -4379.0419 329585.6008 -4381.3476 -4379.0419 LINE MINIMIZER BRACKET: DX 0.00046752 0.000935041 DU -1.07472 0.775916 DUDX -3293.3 -1263.33 2800.59 PRESSURE: 2398 -4492.71 -123.495 -67.0172 -123.495 -4478.55 3.60075 -67.0172 3.60075 -4162.85 GPRESSURE: 2398 -4491.71 -124.16 -67.0806 -119.477 -4479.63 -1.64053 -63.9743 3.61165 -4160.83 ENERGY: 2398 2578.1740 3608.1739 5565.0416 9.2014 -90564.9144 2207.6102 0.0000 0.0000 0.0000 -76596.7133 0.0000 -76596.7133 -76596.7133 0.0000 -4378.0371 -4377.3921 329585.6008 -4378.0371 -4377.3921 LINE MINIMIZER BRACKET: DX 0.000282174 0.000652867 DU -0.185648 0.961564 DUDX -1263.33 -37.6452 2800.59 PRESSURE: 2399 -4492.92 -123.478 -67.0466 -123.478 -4478.77 3.61532 -67.0466 3.61532 -4163.29 GPRESSURE: 2399 -4491.6 -124.205 -67.0847 -119.392 -4479.73 -1.61393 -63.943 3.60417 -4161.32 ENERGY: 2399 2578.3350 3608.2941 5565.0248 9.2031 -90565.3435 2207.7897 0.0000 0.0000 0.0000 -76596.6968 0.0000 -76596.6968 -76596.6968 0.0000 -4378.3263 -4377.5478 329585.6008 -4378.3263 -4377.5478 LINE MINIMIZER BRACKET: DX 0.000282174 6.52867e-05 DU -0.185648 0.0165461 DUDX -1263.33 -37.6452 245.968 PRESSURE: 2400 -4492.72 -123.5 -67.0157 -123.5 -4478.57 3.60598 -67.0157 3.60598 -4162.89 GPRESSURE: 2400 -4491.7 -124.171 -67.0766 -119.474 -4479.63 -1.63427 -63.9665 3.61443 -4160.88 TIMING: 2400 CPU: 957.395, 0.380794/step Wall: 957.395, 0.380794/step, 0.169242 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 2578.1895 3608.1858 5565.0399 9.2016 -90564.9519 2207.6281 0.0000 0.0000 0.0000 -76596.7071 0.0000 -76596.7071 -76596.7071 0.0000 -4378.0594 -4377.4016 329585.6008 -4378.0594 -4377.4016 LINE MINIMIZER BRACKET: DX 0.000282174 6.52867e-06 DU -0.185648 0.00627942 DUDX -1263.33 -37.6452 -9.29006 PRESSURE: 2401 -4492.71 -123.495 -67.0172 -123.495 -4478.55 3.60075 -67.0172 3.60075 -4162.85 GPRESSURE: 2401 -4491.71 -124.16 -67.0806 -119.477 -4479.63 -1.64053 -63.9743 3.61165 -4160.83 ENERGY: 2401 2578.1740 3608.1739 5565.0416 9.2014 -90564.9144 2207.6102 0.0000 0.0000 0.0000 -76596.7133 0.0000 -76596.7133 -76596.7133 0.0000 -4378.0371 -4377.3921 329585.6008 -4378.0371 -4377.3921 LINE MINIMIZER REDUCING GRADIENT FROM 6537.35 TO 6.53735 PRESSURE: 2402 -4493.14 -123.614 -66.5131 -123.614 -4478.45 4.24734 -66.5131 4.24734 -4158.96 GPRESSURE: 2402 -4491.71 -124.73 -66.5239 -120.8 -4479.15 -0.0772424 -63.4992 4.58132 -4160.15 ENERGY: 2402 2577.7621 3608.1383 5564.9282 9.2494 -90567.8105 2208.8630 0.0000 0.0000 0.0000 -76598.8696 0.0000 -76598.8696 -76598.8696 0.0000 -4376.8497 -4377.0054 329585.6008 -4376.8497 -4377.0054 PRESSURE: 2403 -4493.95 -123.637 -66.0104 -123.637 -4478.8 4.92732 -66.0104 4.92732 -4155.6 GPRESSURE: 2403 -4491.63 -125.217 -65.9568 -122.04 -4478.67 1.52608 -63.0095 5.58765 -4159.57 ENERGY: 2403 2578.1050 3608.3213 5564.8259 9.3085 -90570.6941 2210.1819 0.0000 0.0000 0.0000 -76599.9514 0.0000 -76599.9514 -76599.9514 0.0000 -4376.1177 -4376.6246 329585.6008 -4376.1177 -4376.6246 PRESSURE: 2404 -4497.46 -123.798 -64.8649 -123.798 -4481.08 6.11822 -64.8649 6.11822 -4150.29 GPRESSURE: 2404 -4491.95 -126.326 -64.652 -124.658 -4477.98 4.58292 -61.8638 7.43377 -4158.48 ENERGY: 2404 2581.0566 3609.3438 5564.6548 9.4600 -90576.6462 2213.0203 0.0000 0.0000 0.0000 -76599.1106 0.0000 -76599.1106 -76599.1106 0.0000 -4376.2785 -4376.1380 329585.6008 -4376.2785 -4376.1380 LINE MINIMIZER BRACKET: DX 0.000414478 0.000828955 DU -1.08188 0.840814 DUDX -4024.72 -1510.8 3524.69 PRESSURE: 2405 -4494.76 -123.683 -65.666 -123.683 -4479.31 5.28812 -65.666 5.28812 -4153.81 GPRESSURE: 2405 -4491.68 -125.541 -65.5663 -122.817 -4478.48 2.44389 -62.6691 6.14181 -4159.22 ENERGY: 2405 2578.6712 3608.5355 5564.7700 9.3492 -90572.4671 2211.0029 0.0000 0.0000 0.0000 -76600.1385 0.0000 -76600.1385 -76600.1385 0.0000 -4375.9604 -4376.4621 329585.6008 -4375.9604 -4376.4621 LINE MINIMIZER BRACKET: DX 0.000247987 0.000580968 DU -0.187017 1.02783 DUDX -1510.8 -5.67096 3524.69 LINE MINIMIZER REDUCING GRADIENT FROM 6084.76 TO 6.08476 PRESSURE: 2406 -4491.46 -121.311 -65.0227 -121.311 -4479.6 4.02077 -65.0227 4.02077 -4152.02 GPRESSURE: 2406 -4490.52 -123.271 -64.9637 -121.663 -4478.38 2.25698 -62.5086 4.87179 -4156.77 ENERGY: 2406 2577.8224 3608.2153 5564.7062 9.3847 -90574.3121 2211.8721 0.0000 0.0000 0.0000 -76602.3115 0.0000 -76602.3115 -76602.3115 0.0000 -4374.3589 -4375.2225 329585.6008 -4374.3589 -4375.2225 PRESSURE: 2407 -4488.54 -119.003 -64.3734 -119.003 -4480.23 2.80923 -64.3734 2.80923 -4150.64 GPRESSURE: 2407 -4489.3 -121.053 -64.345 -120.57 -4478.21 2.13329 -62.3406 3.65917 -4154.29 ENERGY: 2407 2577.5831 3608.0907 5564.6510 9.4318 -90576.1095 2212.8003 0.0000 0.0000 0.0000 -76603.5525 0.0000 -76603.5525 -76603.5525 0.0000 -4373.1340 -4373.9369 329585.6008 -4373.1340 -4373.9369 PRESSURE: 2408 -4484.28 -114.465 -63.0772 -114.465 -4483.09 0.404979 -63.0772 0.404979 -4149.31 GPRESSURE: 2408 -4487.13 -116.668 -63.0917 -118.436 -4478.24 1.91147 -61.9889 1.23693 -4149.57 ENERGY: 2408 2578.9343 3608.4281 5564.5667 9.5605 -90579.9173 2214.8369 0.0000 0.0000 0.0000 -76603.5907 0.0000 -76603.5907 -76603.5907 0.0000 -4372.2284 -4371.6480 329585.6008 -4372.2284 -4371.6480 PRESSURE: 2409 -4481.05 -105.552 -60.3358 -105.552 -4493.93 -4.45096 -60.3358 -4.45096 -4151.88 GPRESSURE: 2409 -4482.73 -107.948 -60.3536 -114.236 -4478.44 1.44908 -61.094 -3.66887 -4140.4 ENERGY: 2409 2588.9764 3611.4496 5564.5019 9.9546 -90587.5751 2219.6558 0.0000 0.0000 0.0000 -76593.0368 0.0000 -76593.0368 -76593.0368 0.0000 -4375.6185 -4367.1919 329585.6008 -4375.6185 -4367.1919 LINE MINIMIZER BRACKET: DX 0.000845554 0.00169111 DU -0.0381817 10.5539 DUDX -1987.21 2119.84 10382.8 PRESSURE: 2410 -4486.17 -116.655 -63.7288 -116.655 -4481.53 1.60977 -63.7288 1.60977 -4149.71 GPRESSURE: 2410 -4488.22 -118.787 -63.7257 -119.455 -4478.27 2.04474 -62.1811 2.45268 -4151.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 2577.9678 3608.1652 5564.6037 9.4917 -90578.0643 2213.8096 0.0000 0.0000 0.0000 -76604.0263 0.0000 -76604.0263 -76604.0263 0.0000 -4372.4696 -4372.7772 329585.6008 -4372.4696 -4372.7772 LINE MINIMIZER BRACKET: DX 0.000431595 0.000413959 DU -0.473771 0.43559 DUDX -1987.21 107.713 2119.84 PRESSURE: 2411 -4486.37 -116.884 -63.792 -116.884 -4481.39 1.72692 -63.792 1.72692 -4149.76 GPRESSURE: 2411 -4488.31 -119.007 -63.7871 -119.56 -4478.27 2.05017 -62.1967 2.56996 -4152.06 ENERGY: 2411 2577.9007 3608.1486 5564.6080 9.4852 -90577.8602 2213.7059 0.0000 0.0000 0.0000 -76604.0119 0.0000 -76604.0119 -76604.0119 0.0000 -4372.5057 -4372.8828 329585.6008 -4372.5057 -4372.8828 LINE MINIMIZER BRACKET: DX 4.31595e-05 0.000413959 DU -0.0144453 0.43559 DUDX -102.009 107.713 2119.84 PRESSURE: 2412 -4486.2 -116.684 -63.7368 -116.684 -4481.51 1.62143 -63.7368 1.62143 -4149.72 GPRESSURE: 2412 -4488.23 -118.815 -63.7334 -119.468 -4478.28 2.04283 -62.1835 2.46436 -4151.87 ENERGY: 2412 2577.9593 3608.1631 5564.6042 9.4909 -90578.0406 2213.7969 0.0000 0.0000 0.0000 -76604.0262 0.0000 -76604.0262 -76604.0262 0.0000 -4372.4751 -4372.7913 329585.6008 -4372.4751 -4372.7913 LINE MINIMIZER BRACKET: DX 5.25403e-06 0.000413959 DU -0.000116847 0.43559 DUDX 82.1919 107.713 2119.84 PRESSURE: 2413 -4486.17 -116.655 -63.7288 -116.655 -4481.53 1.60977 -63.7288 1.60977 -4149.71 GPRESSURE: 2413 -4488.22 -118.787 -63.7257 -119.455 -4478.27 2.04474 -62.1811 2.45268 -4151.84 ENERGY: 2413 2577.9678 3608.1652 5564.6037 9.4917 -90578.0643 2213.8096 0.0000 0.0000 0.0000 -76604.0263 0.0000 -76604.0263 -76604.0263 0.0000 -4372.4696 -4372.7772 329585.6008 -4372.4696 -4372.7772 LINE MINIMIZER REDUCING GRADIENT FROM 6497.64 TO 6.49764 PRESSURE: 2414 -4485.99 -120.088 -63.2575 -120.088 -4481.12 3.66514 -63.2575 3.66514 -4163.02 GPRESSURE: 2414 -4487.81 -120.792 -63.2013 -121.609 -4477.89 4.47095 -62.4171 2.28784 -4159.25 ENERGY: 2414 2577.9524 3607.0174 5564.5221 9.4442 -90582.3890 2216.2874 0.0000 0.0000 0.0000 -76607.1655 0.0000 -76607.1655 -76607.1655 0.0000 -4376.7073 -4374.9839 329585.6008 -4376.7073 -4374.9839 PRESSURE: 2415 -4487.79 -123.674 -62.7816 -123.674 -4482.78 5.70763 -62.7816 5.70763 -4178.3 GPRESSURE: 2415 -4487.54 -122.895 -62.6162 -123.849 -4477.85 6.89172 -62.6039 2.10612 -4166.91 ENERGY: 2415 2580.7881 3606.7607 5564.4962 9.4753 -90586.8454 2219.0131 0.0000 0.0000 0.0000 -76606.3121 0.0000 -76606.3121 -76606.3121 0.0000 -4382.9590 -4377.4369 329585.6008 -4382.9590 -4377.4369 LINE MINIMIZER BRACKET: DX 0.0007937 0.0007937 DU -3.13917 0.853378 DUDX -6497.64 -1424.22 3669.06 PRESSURE: 2416 -4486.32 -121.058 -63.0969 -121.058 -4481.43 4.24166 -63.0969 4.24166 -4167.19 GPRESSURE: 2416 -4487.74 -121.346 -63.0169 -122.204 -4477.89 5.1548 -62.4482 2.22912 -4161.43 ENERGY: 2416 2578.4696 3606.8535 5564.5091 9.4449 -90583.6700 2217.0383 0.0000 0.0000 0.0000 -76607.3545 0.0000 -76607.3545 -76607.3545 0.0000 -4378.3127 -4375.6858 329585.6008 -4378.3127 -4375.6858 LINE MINIMIZER BRACKET: DX 0.000226134 0.000567566 DU -0.189049 1.04243 DUDX -1424.22 24.6833 3669.06 PRESSURE: 2417 -4486.27 -120.955 -63.1118 -120.955 -4481.39 4.17912 -63.1118 4.17912 -4166.74 GPRESSURE: 2417 -4487.74 -121.285 -63.0347 -122.139 -4477.89 5.08132 -62.4446 2.22951 -4161.18 ENERGY: 2417 2578.4075 3606.8667 5564.5102 9.4446 -90583.5327 2216.9623 0.0000 0.0000 0.0000 -76607.3415 0.0000 -76607.3415 -76607.3415 0.0000 -4378.1346 -4375.6046 329585.6008 -4378.1346 -4375.6046 LINE MINIMIZER BRACKET: DX 2.26134e-05 0.000567566 DU -0.0130146 1.04243 DUDX -120.216 24.6833 3669.06 PRESSURE: 2418 -4486.32 -121.049 -63.0986 -121.049 -4481.43 4.23578 -63.0986 4.23578 -4167.14 GPRESSURE: 2418 -4487.74 -121.341 -63.0187 -122.199 -4477.9 5.14796 -62.448 2.22945 -4161.4 ENERGY: 2418 2578.4633 3606.8548 5564.5092 9.4449 -90583.6573 2217.0307 0.0000 0.0000 0.0000 -76607.3545 0.0000 -76607.3545 -76607.3545 0.0000 -4378.2961 -4375.6789 329585.6008 -4378.2961 -4375.6789 LINE MINIMIZER BRACKET: DX 2.26134e-06 0.000567566 DU -5.57473e-05 1.04243 DUDX 10.1862 24.6833 3669.06 PRESSURE: 2419 -4486.32 -121.058 -63.0969 -121.058 -4481.43 4.24166 -63.0969 4.24166 -4167.19 GPRESSURE: 2419 -4487.74 -121.346 -63.0169 -122.204 -4477.89 5.1548 -62.4482 2.22912 -4161.43 ENERGY: 2419 2578.4696 3606.8535 5564.5091 9.4449 -90583.6700 2217.0383 0.0000 0.0000 0.0000 -76607.3545 0.0000 -76607.3545 -76607.3545 0.0000 -4378.3127 -4375.6858 329585.6008 -4378.3127 -4375.6858 LINE MINIMIZER REDUCING GRADIENT FROM 5968.47 TO 5.96847 PRESSURE: 2420 -4488.27 -121.67 -62.4213 -121.67 -4479.37 3.58583 -62.4213 3.58583 -4160.07 GPRESSURE: 2420 -4488.11 -121.063 -61.7058 -121.631 -4475.95 4.5103 -61.4412 0.370418 -4155.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 2578.6723 3605.9619 5564.4727 9.3675 -90585.7703 2218.0187 0.0000 0.0000 0.0000 -76609.2771 0.0000 -76609.2771 -76609.2771 0.0000 -4375.9014 -4373.2930 329585.6008 -4375.9014 -4373.2930 PRESSURE: 2421 -4490.67 -122.302 -61.6637 -122.302 -4477.77 2.95083 -61.6637 2.95083 -4153.42 GPRESSURE: 2421 -4488.51 -120.79 -60.3098 -121.073 -4474.08 3.88772 -60.3408 -1.46121 -4150.29 ENERGY: 2421 2579.6218 3605.3019 5564.4485 9.2998 -90587.8977 2219.0536 0.0000 0.0000 0.0000 -76610.1721 0.0000 -76610.1721 -76610.1721 0.0000 -4373.9514 -4370.9602 329585.6008 -4373.9514 -4370.9602 PRESSURE: 2422 -4496.8 -123.566 -60.1075 -123.566 -4475.89 1.68945 -60.1075 1.68945 -4141.48 GPRESSURE: 2422 -4489.36 -120.219 -57.4568 -119.934 -4470.5 2.66112 -58.0826 -5.1228 -4139.45 ENERGY: 2422 2583.7628 3604.6772 5564.4362 9.1934 -90592.2003 2221.2909 0.0000 0.0000 0.0000 -76608.8399 0.0000 -76608.8399 -76608.8399 0.0000 -4371.3915 -4366.4383 329585.6008 -4371.3915 -4366.4383 LINE MINIMIZER BRACKET: DX 0.000409957 0.000819915 DU -0.895035 1.33221 DUDX -3447.96 -924.367 4134.13 PRESSURE: 2423 -4491.67 -122.517 -61.3677 -122.517 -4477.34 2.75386 -61.3677 2.75386 -4151.14 GPRESSURE: 2423 -4488.68 -120.676 -59.7806 -120.856 -4473.47 3.69532 -59.9199 -2.09491 -4148.33 ENERGY: 2423 2580.1507 3605.1199 5564.4427 9.2777 -90588.6996 2219.4425 0.0000 0.0000 0.0000 -76610.2662 0.0000 -76610.2662 -76610.2662 0.0000 -4373.3859 -4370.1582 329585.6008 -4373.3859 -4370.1582 LINE MINIMIZER BRACKET: DX 0.000148656 0.000671259 DU -0.0941469 1.42635 DUDX -924.367 -8.46717 4134.13 PRESSURE: 2424 -4492.12 -122.627 -61.2386 -122.627 -4477.13 2.64693 -61.2386 2.64693 -4150.11 GPRESSURE: 2424 -4488.74 -120.637 -59.5448 -120.77 -4473.15 3.59118 -59.7341 -2.39915 -4147.42 ENERGY: 2424 2580.4217 3605.0477 5564.4406 9.2681 -90589.0380 2219.6205 0.0000 0.0000 0.0000 -76610.2395 0.0000 -76610.2395 -76610.2395 0.0000 -4373.1211 -4369.7695 329585.6008 -4373.1211 -4369.7695 LINE MINIMIZER BRACKET: DX 0.000148656 6.71259e-05 DU -0.0941469 0.0267583 DUDX -924.367 -8.46717 405.276 PRESSURE: 2425 -4491.72 -122.524 -61.3476 -122.524 -4477.32 2.74277 -61.3476 2.74277 -4151.04 GPRESSURE: 2425 -4488.69 -120.668 -59.7495 -120.844 -4473.43 3.68469 -59.8944 -2.12508 -4148.24 ENERGY: 2425 2580.1769 3605.1124 5564.4424 9.2767 -90588.7322 2219.4602 0.0000 0.0000 0.0000 -76610.2636 0.0000 -76610.2636 -76610.2636 0.0000 -4373.3574 -4370.1179 329585.6008 -4373.3574 -4370.1179 LINE MINIMIZER BRACKET: DX 0.000148656 6.71259e-06 DU -0.0941469 0.00264284 DUDX -924.367 -8.46717 32.9069 PRESSURE: 2426 -4491.68 -122.518 -61.3656 -122.518 -4477.34 2.75211 -61.3656 2.75211 -4151.14 GPRESSURE: 2426 -4488.68 -120.676 -59.7775 -120.855 -4473.46 3.69346 -59.9172 -2.0987 -4148.32 ENERGY: 2426 2580.1533 3605.1191 5564.4426 9.2776 -90588.7043 2219.4442 0.0000 0.0000 0.0000 -76610.2674 0.0000 -76610.2674 -76610.2674 0.0000 -4373.3846 -4370.1557 329585.6008 -4373.3846 -4370.1557 LINE MINIMIZER BRACKET: DX 6.71259e-07 6.04133e-06 DU -0.00114505 0.00378789 DUDX -8.46717 -4.32686 32.9069 LINE MINIMIZER REDUCING GRADIENT FROM 4929.95 TO 4.92995 PRESSURE: 2427 -4488.66 -123.485 -62.1417 -123.485 -4477.12 3.74154 -62.1417 3.74154 -4152.63 GPRESSURE: 2427 -4486.18 -121.979 -60.315 -122.044 -4473.31 5.37591 -60.4337 -1.22957 -4149.62 ENERGY: 2427 2579.6591 3604.8341 5564.3843 9.2186 -90590.3134 2220.1620 0.0000 0.0000 0.0000 -76612.0553 0.0000 -76612.0553 -76612.0553 0.0000 -4372.8062 -4369.7023 329585.6008 -4372.8062 -4369.7023 PRESSURE: 2428 -4486.09 -124.407 -62.8408 -124.407 -4477.08 4.79157 -62.8408 4.79157 -4154.5 GPRESSURE: 2428 -4483.78 -123.237 -60.7712 -123.186 -4473.03 7.11762 -60.868 -0.301289 -4150.98 ENERGY: 2428 2579.6481 3604.7483 5564.3367 9.1683 -90591.9158 2220.9209 0.0000 0.0000 0.0000 -76613.0934 0.0000 -76613.0934 -76613.0934 0.0000 -4372.5560 -4369.2627 329585.6008 -4372.5560 -4369.2627 PRESSURE: 2429 -4482.14 -126.228 -64.3241 -126.228 -4478.33 6.70845 -64.3241 6.70845 -4159.4 GPRESSURE: 2429 -4479.15 -125.738 -61.7592 -125.453 -4472.89 10.4163 -61.8364 1.35807 -4153.95 ENERGY: 2429 2581.0765 3605.1744 5564.2742 9.0943 -90595.3149 2222.5659 0.0000 0.0000 0.0000 -76613.1296 0.0000 -76613.1296 -76613.1296 0.0000 -4373.2883 -4368.6625 329585.6008 -4373.2883 -4368.6625 PRESSURE: 2430 -4478.24 -129.988 -67.3153 -129.988 -4484.78 10.6564 -67.3153 10.6564 -4172.97 GPRESSURE: 2430 -4469.76 -130.856 -63.7472 -130.133 -4472.88 17.1092 -63.832 4.7754 -4160.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 2589.7495 3608.4175 5564.2824 9.0530 -90602.0473 2226.3943 0.0000 0.0000 0.0000 -76604.1505 0.0000 -76604.1505 -76604.1505 0.0000 -4378.6638 -4367.5570 329585.6008 -4378.6638 -4367.5570 LINE MINIMIZER BRACKET: DX 0.000879732 0.00175946 DU -0.0362256 8.97914 DUDX -1624.92 1691.28 8372.39 PRESSURE: 2431 -4483.94 -125.333 -63.566 -125.333 -4477.58 5.81317 -63.566 5.81317 -4156.87 GPRESSURE: 2431 -4481.46 -124.51 -61.2432 -124.341 -4472.97 8.84555 -61.3288 0.58934 -4152.52 ENERGY: 2431 2580.1375 3604.8669 5564.2993 9.1260 -90593.6870 2221.7414 0.0000 0.0000 0.0000 -76613.5159 0.0000 -76613.5159 -76613.5159 0.0000 -4372.8004 -4368.9834 329585.6008 -4372.8004 -4368.9834 LINE MINIMIZER BRACKET: DX 0.000450321 0.000429411 DU -0.422451 0.386226 DUDX -1624.92 71.071 1691.28 PRESSURE: 2432 -4484.12 -125.236 -63.4877 -125.236 -4477.48 5.70749 -63.4877 5.70749 -4156.6 GPRESSURE: 2432 -4481.67 -124.379 -61.1897 -124.22 -4472.94 8.66954 -61.277 0.497301 -4152.35 ENERGY: 2432 2580.0658 3604.8456 5564.3025 9.1298 -90593.4872 2221.6574 0.0000 0.0000 0.0000 -76613.4861 0.0000 -76613.4861 -76613.4861 0.0000 -4372.7337 -4368.9839 329585.6008 -4372.7337 -4368.9839 LINE MINIMIZER BRACKET: DX 4.50321e-05 0.000429411 DU -0.0297088 0.386226 DUDX -98.6188 71.071 1691.28 PRESSURE: 2433 -4483.96 -125.329 -63.555 -125.329 -4477.56 5.79974 -63.555 5.79974 -4156.84 GPRESSURE: 2433 -4481.47 -124.503 -61.2348 -124.335 -4472.95 8.82478 -61.3209 0.577341 -4152.5 ENERGY: 2433 2580.1301 3604.8647 5564.2996 9.1264 -90593.6596 2221.7330 0.0000 0.0000 0.0000 -76613.5058 0.0000 -76613.5058 -76613.5058 0.0000 -4372.7850 -4368.9745 329585.6008 -4372.7850 -4368.9745 LINE MINIMIZER BRACKET: DX 4.50321e-06 0.000429411 DU -0.0100367 0.386226 DUDX 54.1197 71.071 1691.28 PRESSURE: 2434 -4483.94 -125.333 -63.566 -125.333 -4477.58 5.81317 -63.566 5.81317 -4156.87 GPRESSURE: 2434 -4481.46 -124.51 -61.2432 -124.341 -4472.97 8.84555 -61.3288 0.58934 -4152.52 ENERGY: 2434 2580.1375 3604.8669 5564.2993 9.1260 -90593.6870 2221.7414 0.0000 0.0000 0.0000 -76613.5159 0.0000 -76613.5159 -76613.5159 0.0000 -4372.8004 -4368.9834 329585.6008 -4372.8004 -4368.9834 LINE MINIMIZER REDUCING GRADIENT FROM 4963.85 TO 4.96385 PRESSURE: 2435 -4477.98 -121.318 -59.0272 -121.318 -4468 5.95483 -59.0272 5.95483 -4157.05 GPRESSURE: 2435 -4479.01 -120.49 -58.5398 -119.543 -4466.54 7.76691 -58.9745 1.30343 -4151.3 ENERGY: 2435 2579.5098 3604.7455 5564.2072 9.1070 -90596.9796 2223.0914 0.0000 0.0000 0.0000 -76616.3187 0.0000 -76616.3187 -76616.3187 0.0000 -4367.6767 -4365.6195 329585.6008 -4367.6767 -4365.6195 PRESSURE: 2436 -4473.4 -117.322 -54.4657 -117.322 -4459.72 6.18714 -54.4657 6.18714 -4158.59 GPRESSURE: 2436 -4476.62 -116.441 -55.8092 -114.728 -4460.18 6.76179 -56.5984 2.09099 -4150.26 ENERGY: 2436 2580.7402 3605.3017 5564.1569 9.1289 -90600.3097 2224.6213 0.0000 0.0000 0.0000 -76616.3607 0.0000 -76616.3607 -76616.3607 0.0000 -4363.9048 -4362.3534 329585.6008 -4363.9048 -4362.3534 PRESSURE: 2437 -4468.37 -109.57 -45.1902 -109.57 -4447.33 6.85934 -45.1902 6.85934 -4165.6 GPRESSURE: 2437 -4471.95 -108.462 -50.1788 -105.218 -4447.88 4.90722 -51.7077 3.80613 -4148.51 ENERGY: 2437 2588.7838 3608.4435 5564.1833 9.2940 -90607.1308 2228.2605 0.0000 0.0000 0.0000 -76608.1656 0.0000 -76608.1656 -76608.1656 0.0000 -4360.4335 -4356.1106 329585.6008 -4360.4335 -4356.1106 LINE MINIMIZER BRACKET: DX 0.000845002 0.00169 DU -0.0419761 8.19508 DUDX -1730.5 1512.8 8042.05 PRESSURE: 2438 -4475.46 -119.26 -56.6691 -119.26 -4463.58 6.09172 -56.6691 6.09172 -4157.73 GPRESSURE: 2438 -4477.78 -118.407 -57.1286 -117.066 -4463.26 7.26517 -57.7437 1.72953 -4150.8 ENERGY: 2438 2579.9125 3604.9479 5564.1760 9.1132 -90598.7144 2223.8576 0.0000 0.0000 0.0000 -76616.7073 0.0000 -76616.7073 -76616.7073 0.0000 -4365.5878 -4363.9490 329585.6008 -4365.5878 -4363.9490 LINE MINIMIZER BRACKET: DX 0.000435933 0.000409068 DU -0.388539 0.346563 DUDX -1730.5 -58.7639 1512.8 PRESSURE: 2439 -4475.26 -119.071 -56.4398 -119.071 -4463.2 6.11099 -56.4398 6.11099 -4157.81 GPRESSURE: 2439 -4477.69 -118.216 -56.988 -116.837 -4462.98 7.22388 -57.6189 1.7763 -4150.75 ENERGY: 2439 2579.9756 3604.9761 5564.1736 9.1143 -90598.8865 2223.9320 0.0000 0.0000 0.0000 -76616.7147 0.0000 -76616.7147 -76616.7147 0.0000 -4365.4204 -4363.8044 329585.6008 -4365.4204 -4363.8044 LINE MINIMIZER BRACKET: DX 4.09068e-05 0.000368162 DU -0.00743524 0.353998 DUDX -58.7639 98.2392 1512.8 PRESSURE: 2440 -4475.28 -119.1 -56.4699 -119.1 -4463.26 6.10738 -56.4699 6.10738 -4157.79 GPRESSURE: 2440 -4477.69 -118.246 -57.0029 -116.873 -4463.02 7.23099 -57.6308 1.76738 -4150.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 2579.9642 3604.9711 5564.1740 9.1141 -90598.8507 2223.9189 0.0000 0.0000 0.0000 -76616.7083 0.0000 -76616.7083 -76616.7083 0.0000 -4365.4430 -4363.8232 329585.6008 -4365.4430 -4363.8232 LINE MINIMIZER BRACKET: DX 7.17618e-06 0.000368162 DU -0.00642245 0.353998 DUDX 70.703 98.2392 1512.8 PRESSURE: 2441 -4475.26 -119.071 -56.4398 -119.071 -4463.2 6.11099 -56.4398 6.11099 -4157.81 GPRESSURE: 2441 -4477.69 -118.216 -56.988 -116.837 -4462.98 7.22388 -57.6189 1.7763 -4150.75 ENERGY: 2441 2579.9756 3604.9761 5564.1736 9.1143 -90598.8865 2223.9320 0.0000 0.0000 0.0000 -76616.7147 0.0000 -76616.7147 -76616.7147 0.0000 -4365.4204 -4363.8044 329585.6008 -4365.4204 -4363.8044 LINE MINIMIZER REDUCING GRADIENT FROM 5529.71 TO 5.52971 PRESSURE: 2442 -4481.47 -119.265 -59.1764 -119.265 -4472.89 7.66269 -59.1764 7.66269 -4151.74 GPRESSURE: 2442 -4482.59 -118.356 -59.311 -116.88 -4473.69 7.19189 -59.7969 4.00209 -4146.51 ENERGY: 2442 2580.5043 3605.3857 5564.0658 9.1388 -90604.0157 2225.5284 0.0000 0.0000 0.0000 -76619.3927 0.0000 -76619.3927 -76619.3927 0.0000 -4368.7033 -4367.5968 329585.6008 -4368.7033 -4367.5968 PRESSURE: 2443 -4489.21 -119.42 -61.7583 -119.42 -4484.11 9.26196 -61.7583 9.26196 -4147.29 GPRESSURE: 2443 -4487.52 -118.446 -61.4747 -116.868 -4484.58 7.18119 -61.8272 6.25612 -4142.53 ENERGY: 2443 2583.2343 3606.5381 5563.9900 9.1873 -90609.2156 2227.3257 0.0000 0.0000 0.0000 -76618.9402 0.0000 -76618.9402 -76618.9402 0.0000 -4373.5373 -4371.5445 329585.6008 -4373.5373 -4371.5445 LINE MINIMIZER BRACKET: DX 0.000785117 0.000785117 DU -2.67794 0.452432 DUDX -5529.71 -1543.94 2457.08 PRESSURE: 2444 -4484.09 -119.332 -60.1076 -119.332 -4476.81 8.22697 -60.1076 8.22697 -4149.94 GPRESSURE: 2444 -4484.36 -118.397 -60.094 -116.883 -4477.65 7.17325 -60.5263 4.80769 -4145.03 ENERGY: 2444 2581.2433 3605.7193 5564.0345 9.1537 -90605.8984 2226.1589 0.0000 0.0000 0.0000 -76619.5886 0.0000 -76619.5886 -76619.5886 0.0000 -4370.2816 -4369.0148 329585.6008 -4370.2816 -4369.0148 LINE MINIMIZER BRACKET: DX 0.000285863 0.000499254 DU -0.195972 0.648404 DUDX -1543.94 -89.3107 2457.08 PRESSURE: 2445 -4484.57 -119.332 -60.2493 -119.332 -4477.49 8.35841 -60.2493 8.35841 -4149.61 GPRESSURE: 2445 -4484.67 -118.395 -60.2086 -116.874 -4478.31 7.20163 -60.6328 4.98062 -4144.75 ENERGY: 2445 2581.4023 3605.7876 5564.0295 9.1566 -90606.2111 2226.2718 0.0000 0.0000 0.0000 -76619.5632 0.0000 -76619.5632 -76619.5632 0.0000 -4370.5582 -4369.2434 329585.6008 -4370.5582 -4369.2434 LINE MINIMIZER BRACKET: DX 0.000285863 4.99254e-05 DU -0.195972 0.0254481 DUDX -1543.94 -89.3107 164.996 PRESSURE: 2446 -4484.13 -119.328 -60.1216 -119.328 -4476.87 8.24748 -60.1216 8.24748 -4149.9 GPRESSURE: 2446 -4484.39 -118.394 -60.1053 -116.879 -4477.71 7.18371 -60.5366 4.83282 -4145 ENERGY: 2446 2581.2588 3605.7260 5564.0340 9.1540 -90605.9251 2226.1701 0.0000 0.0000 0.0000 -76619.5821 0.0000 -76619.5821 -76619.5821 0.0000 -4370.3036 -4369.0322 329585.6008 -4370.3036 -4369.0322 LINE MINIMIZER BRACKET: DX 0.000285863 4.99254e-06 DU -0.195972 0.00651775 DUDX -1543.94 -89.3107 -63.8877 PRESSURE: 2447 -4484.09 -119.332 -60.1076 -119.332 -4476.81 8.22697 -60.1076 8.22697 -4149.94 GPRESSURE: 2447 -4484.36 -118.397 -60.094 -116.883 -4477.65 7.17325 -60.5263 4.80769 -4145.03 ENERGY: 2447 2581.2433 3605.7193 5564.0345 9.1537 -90605.8984 2226.1589 0.0000 0.0000 0.0000 -76619.5886 0.0000 -76619.5886 -76619.5886 0.0000 -4370.2816 -4369.0148 329585.6008 -4370.2816 -4369.0148 LINE MINIMIZER REDUCING GRADIENT FROM 6124.6 TO 6.1246 PRESSURE: 2448 -4483.27 -118.533 -59.8752 -118.533 -4472.65 8.59325 -59.8752 8.59325 -4153.88 GPRESSURE: 2448 -4481.65 -117.745 -59.3601 -116.51 -4472.78 7.54747 -59.2873 5.92323 -4148.21 ENERGY: 2448 2580.9371 3606.0474 5563.9475 9.1818 -90608.5348 2227.0497 0.0000 0.0000 0.0000 -76621.3712 0.0000 -76621.3712 -76621.3712 0.0000 -4369.9334 -4367.5443 329585.6008 -4369.9334 -4367.5443 PRESSURE: 2449 -4482.97 -117.716 -59.564 -117.716 -4469.01 8.88767 -59.564 8.88767 -4158.39 GPRESSURE: 2449 -4479.06 -117.07 -58.5485 -116.117 -4468.05 7.85283 -57.9728 6.97279 -4151.58 ENERGY: 2449 2581.3059 3606.5723 5563.8705 9.2172 -90611.2802 2227.9960 0.0000 0.0000 0.0000 -76622.3182 0.0000 -76622.3182 -76622.3182 0.0000 -4370.1227 -4366.2291 329585.6008 -4370.1227 -4366.2291 PRESSURE: 2450 -4483.65 -116.083 -58.9606 -116.083 -4462.97 9.58792 -58.9606 9.58792 -4168.45 GPRESSURE: 2450 -4473.94 -115.705 -56.9484 -115.323 -4458.7 8.57254 -55.3712 9.17582 -4158.29 TIMING: 2450 CPU: 976.649, 0.385074/step Wall: 976.649, 0.385074/step, 0.165796 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2450 2584.0697 3608.2122 5563.7464 9.3103 -90616.7439 2230.0618 0.0000 0.0000 0.0000 -76621.3436 0.0000 -76621.3436 -76621.3436 0.0000 -4371.6906 -4363.6438 329585.6008 -4371.6906 -4363.6438 LINE MINIMIZER BRACKET: DX 0.000374663 0.000749327 DU -0.947012 0.97468 DUDX -3646.95 -1164.9 3813.84 PRESSURE: 2451 -4482.94 -117.346 -59.4371 -117.346 -4467.41 9.06846 -59.4371 9.06846 -4160.61 GPRESSURE: 2451 -4477.8 -116.767 -58.1861 -115.949 -4465.8 8.0399 -57.3739 7.50855 -4153.15 ENERGY: 2451 2581.7150 3606.8888 5563.8376 9.2365 -90612.5470 2228.4628 0.0000 0.0000 0.0000 -76622.4063 0.0000 -76622.4063 -76622.4063 0.0000 -4370.3186 -4365.5833 329585.6008 -4370.3186 -4365.5833 LINE MINIMIZER BRACKET: DX 0.000177011 0.000572316 DU -0.0880174 1.0627 DUDX -1164.9 9.28988 3813.84 PRESSURE: 2452 -4482.93 -117.384 -59.4607 -117.384 -4467.57 9.04662 -59.4607 9.04662 -4160.38 GPRESSURE: 2452 -4477.92 -116.799 -58.2342 -115.968 -4466.03 8.0185 -57.4445 7.45102 -4152.99 ENERGY: 2452 2581.6673 3606.8551 5563.8408 9.2345 -90612.4173 2228.4156 0.0000 0.0000 0.0000 -76622.4040 0.0000 -76622.4040 -76622.4040 0.0000 -4370.2913 -4365.6444 329585.6008 -4370.2913 -4365.6444 LINE MINIMIZER BRACKET: DX 1.77011e-05 0.000572316 DU -0.00228693 1.0627 DUDX -108.178 9.28988 3813.84 PRESSURE: 2453 -4482.94 -117.35 -59.4405 -117.35 -4467.43 9.06704 -59.4405 9.06704 -4160.59 GPRESSURE: 2453 -4477.81 -116.771 -58.1922 -115.952 -4465.83 8.03858 -57.3821 7.50356 -4153.13 ENERGY: 2453 2581.7101 3606.8854 5563.8379 9.2363 -90612.5349 2228.4581 0.0000 0.0000 0.0000 -76622.4070 0.0000 -76622.4070 -76622.4070 0.0000 -4370.3168 -4365.5905 329585.6008 -4370.3168 -4365.5905 LINE MINIMIZER BRACKET: DX 1.5931e-05 1.77011e-06 DU -0.00303857 0.000751636 DUDX -108.178 -2.4561 9.28988 LINE MINIMIZER REDUCING GRADIENT FROM 4816.2 TO 4.8162 PRESSURE: 2454 -4483.03 -117.086 -59.0145 -117.086 -4469.69 9.10906 -59.0145 9.10906 -4160.2 GPRESSURE: 2454 -4478.7 -116.504 -58.2955 -116.215 -4468.69 8.26851 -57.5646 8.09082 -4153.19 ENERGY: 2454 2580.8719 3607.1229 5563.7756 9.2575 -90614.4408 2229.3249 0.0000 0.0000 0.0000 -76624.0879 0.0000 -76624.0879 -76624.0879 0.0000 -4370.9742 -4366.8610 329585.6008 -4370.9742 -4366.8610 PRESSURE: 2455 -4483.51 -116.834 -58.6238 -116.834 -4472.28 9.16359 -58.6238 9.16359 -4160.2 GPRESSURE: 2455 -4479.67 -116.246 -58.4356 -116.49 -4471.55 8.50909 -57.7825 8.69322 -4153.35 ENERGY: 2455 2580.4240 3607.4953 5563.7206 9.2864 -90616.3984 2230.2359 0.0000 0.0000 0.0000 -76625.2363 0.0000 -76625.2363 -76625.2363 0.0000 -4371.9980 -4368.1895 329585.6008 -4371.9980 -4368.1895 PRESSURE: 2456 -4485.13 -116.36 -57.8201 -116.36 -4478.42 9.25282 -57.8201 9.25282 -4161.08 GPRESSURE: 2456 -4481.31 -115.749 -58.6766 -117.057 -4477.3 8.97451 -58.1992 9.88 -4153.65 ENERGY: 2456 2580.6995 3608.6444 5563.6325 9.3672 -90620.2477 2232.1948 0.0000 0.0000 0.0000 -76625.7094 0.0000 -76625.7094 -76625.7094 0.0000 -4374.8809 -4370.7548 329585.6008 -4374.8809 -4370.7548 PRESSURE: 2457 -4492.32 -115.301 -56.0327 -115.301 -4494.74 9.41114 -56.0327 9.41114 -4166.6 GPRESSURE: 2457 -4484.69 -114.595 -58.9825 -118.021 -4489.05 9.90079 -58.8549 12.2499 -4154.53 ENERGY: 2457 2585.9445 3612.5599 5563.5435 9.6217 -90628.1990 2236.7010 0.0000 0.0000 0.0000 -76619.8285 0.0000 -76619.8285 -76619.8285 0.0000 -4384.5554 -4376.0899 329585.6008 -4384.5554 -4376.0899 LINE MINIMIZER BRACKET: DX 0.000823367 0.00164673 DU -0.473125 5.88096 DUDX -2036.34 756.12 6391.91 PRESSURE: 2458 -4484.5 -116.49 -58.0644 -116.49 -4476.57 9.25245 -58.0644 9.25245 -4160.67 GPRESSURE: 2458 -4480.8 -115.888 -58.6258 -116.89 -4475.69 8.86899 -58.0967 9.56763 -4153.52 ENERGY: 2458 2580.4623 3608.2631 5563.6546 9.3411 -90619.1329 2231.6192 0.0000 0.0000 0.0000 -76625.7926 0.0000 -76625.7926 -76625.7926 0.0000 -4373.9136 -4370.0035 329585.6008 -4373.9136 -4370.0035 LINE MINIMIZER BRACKET: DX 0.000589451 0.000233916 DU -0.556298 0.083173 DUDX -2036.34 -38.6019 756.12 PRESSURE: 2459 -4484.56 -116.477 -58.0553 -116.477 -4476.76 9.25314 -58.0553 9.25314 -4160.71 GPRESSURE: 2459 -4480.86 -115.874 -58.6461 -116.906 -4475.86 8.88069 -58.1222 9.6 -4153.54 ENERGY: 2459 2580.4803 3608.2993 5563.6522 9.3436 -90619.2488 2231.6761 0.0000 0.0000 0.0000 -76625.7973 0.0000 -76625.7973 -76625.7973 0.0000 -4374.0112 -4370.0840 329585.6008 -4374.0112 -4370.0840 LDB: ============= START OF LOAD BALANCING ============== 981.115 LDB: ============== END OF LOAD BALANCING =============== 981.115 LDB: =============== DONE WITH MIGRATION ================ 981.115 LINE MINIMIZER BRACKET: DX 2.33916e-05 0.000210525 DU -0.00469814 0.0878712 DUDX -38.6019 40.8253 756.12 PRESSURE: 2460 -4484.56 -116.48 -58.0549 -116.48 -4476.74 9.25172 -58.0549 9.25172 -4160.71 GPRESSURE: 2460 -4480.85 -115.877 -58.6429 -116.906 -4475.84 8.87807 -58.1185 9.59552 -4153.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 2580.4785 3608.2956 5563.6525 9.3433 -90619.2383 2231.6704 0.0000 0.0000 0.0000 -76625.7980 0.0000 -76625.7980 -76625.7980 0.0000 -4374.0026 -4370.0773 329585.6008 -4374.0026 -4370.0773 LINE MINIMIZER BRACKET: DX 2.10525e-05 2.33916e-06 DU -0.00538514 0.000687005 DUDX -38.6019 32.8989 40.8253 PRESSURE: 2461 -4484.55 -116.477 -58.0575 -116.477 -4476.71 9.24905 -58.0575 9.24905 -4160.71 GPRESSURE: 2461 -4480.84 -115.874 -58.6428 -116.901 -4475.82 8.87475 -58.1181 9.58996 -4153.54 ENERGY: 2461 2580.4768 3608.2924 5563.6527 9.3431 -90619.2249 2231.6653 0.0000 0.0000 0.0000 -76625.7947 0.0000 -76625.7947 -76625.7947 0.0000 -4373.9904 -4370.0665 329585.6008 -4373.9904 -4370.0665 LINE MINIMIZER BRACKET: DX 2.10525e-06 2.33916e-06 DU -0.00330568 0.000687005 DUDX 25.757 32.8989 40.8253 PRESSURE: 2462 -4484.56 -116.48 -58.0549 -116.48 -4476.74 9.25172 -58.0549 9.25172 -4160.71 GPRESSURE: 2462 -4480.85 -115.877 -58.6429 -116.906 -4475.84 8.87807 -58.1185 9.59552 -4153.54 ENERGY: 2462 2580.4785 3608.2956 5563.6525 9.3433 -90619.2383 2231.6704 0.0000 0.0000 0.0000 -76625.7980 0.0000 -76625.7980 -76625.7980 0.0000 -4374.0026 -4370.0773 329585.6008 -4374.0026 -4370.0773 LINE MINIMIZER REDUCING GRADIENT FROM 5061.67 TO 5.06167 PRESSURE: 2463 -4474.71 -116.79 -56.6479 -116.79 -4470.4 11.6619 -56.6479 11.6619 -4157.51 GPRESSURE: 2463 -4474.65 -116.085 -57.591 -118.304 -4470.23 11.4272 -57.8819 13.0623 -4156.42 ENERGY: 2463 2579.9103 3607.9529 5563.5068 9.2649 -90622.3862 2233.3891 0.0000 0.0000 0.0000 -76628.3622 0.0000 -76628.3622 -76628.3622 0.0000 -4367.5403 -4367.0993 329585.6008 -4367.5403 -4367.0993 PRESSURE: 2464 -4466.2 -117.092 -55.1877 -117.092 -4465.43 14.0595 -55.1877 14.0595 -4155.74 GPRESSURE: 2464 -4468.47 -116.273 -56.4918 -119.671 -4464.71 13.9536 -57.6002 16.5089 -4159.54 ENERGY: 2464 2581.1972 3608.2811 5563.3927 9.2191 -90625.5831 2235.2894 0.0000 0.0000 0.0000 -76628.2036 0.0000 -76628.2036 -76628.2036 0.0000 -4362.4534 -4364.2416 329585.6008 -4362.4534 -4364.2416 LINE MINIMIZER BRACKET: DX 0.000779507 0.000779507 DU -2.56425 0.15861 DUDX -5061.67 -1572.61 1929.68 PRESSURE: 2465 -4470.71 -116.931 -56.0103 -116.931 -4468.03 12.7339 -56.0103 12.7339 -4156.49 GPRESSURE: 2465 -4471.84 -116.178 -57.1138 -118.919 -4467.78 12.5576 -57.7654 14.5984 -4157.71 ENERGY: 2465 2580.2511 3608.0155 5563.4524 9.2406 -90623.7578 2234.2074 0.0000 0.0000 0.0000 -76628.5908 0.0000 -76628.5908 -76628.5908 0.0000 -4365.0748 -4365.7763 329585.6008 -4365.0748 -4365.7763 LINE MINIMIZER BRACKET: DX 0.000345102 0.000434405 DU -0.228597 0.387207 DUDX -1572.61 -23.754 1929.68 PRESSURE: 2466 -4470.25 -116.945 -55.9193 -116.945 -4467.77 12.8622 -55.9193 12.8622 -4156.39 GPRESSURE: 2466 -4471.51 -116.185 -57.0428 -118.992 -4467.49 12.6916 -57.7395 14.7851 -4157.89 ENERGY: 2466 2580.3198 3608.0326 5563.4460 9.2380 -90623.9494 2234.3129 0.0000 0.0000 0.0000 -76628.6001 0.0000 -76628.6001 -76628.6001 0.0000 -4364.8051 -4365.6324 329585.6008 -4364.8051 -4365.6324 LINE MINIMIZER BRACKET: DX 4.34405e-05 0.000390965 DU -0.0092211 0.396428 DUDX -23.754 171.414 1929.68 PRESSURE: 2467 -4470.34 -116.944 -55.939 -116.944 -4467.82 12.8336 -55.939 12.8336 -4156.41 GPRESSURE: 2467 -4471.58 -116.184 -57.0581 -118.977 -4467.55 12.662 -57.7448 14.7435 -4157.85 ENERGY: 2467 2580.3040 3608.0286 5563.4474 9.2386 -90623.9020 2234.2893 0.0000 0.0000 0.0000 -76628.5941 0.0000 -76628.5941 -76628.5941 0.0000 -4364.8595 -4365.6593 329585.6008 -4364.8595 -4365.6593 LINE MINIMIZER BRACKET: DX 9.7037e-06 0.000390965 DU -0.00595493 0.396428 DUDX 127.825 171.414 1929.68 PRESSURE: 2468 -4470.25 -116.945 -55.9193 -116.945 -4467.77 12.8622 -55.9193 12.8622 -4156.39 GPRESSURE: 2468 -4471.51 -116.185 -57.0428 -118.992 -4467.49 12.6916 -57.7395 14.7851 -4157.89 ENERGY: 2468 2580.3198 3608.0326 5563.4460 9.2380 -90623.9494 2234.3129 0.0000 0.0000 0.0000 -76628.6001 0.0000 -76628.6001 -76628.6001 0.0000 -4364.8051 -4365.6324 329585.6008 -4364.8051 -4365.6324 LINE MINIMIZER REDUCING GRADIENT FROM 5188.84 TO 5.18884 PRESSURE: 2469 -4472.89 -115.954 -57.3459 -115.954 -4468.5 11.1956 -57.3459 11.1956 -4159.89 GPRESSURE: 2469 -4473.2 -115.566 -58.2513 -118.314 -4467.4 10.6792 -59.0224 13.3908 -4161.06 ENERGY: 2469 2579.7634 3608.2671 5563.4129 9.1942 -90626.0578 2235.2736 0.0000 0.0000 0.0000 -76630.1465 0.0000 -76630.1465 -76630.1465 0.0000 -4367.0906 -4367.2175 329585.6008 -4367.0906 -4367.2175 PRESSURE: 2470 -4475.91 -114.93 -58.7842 -114.93 -4469.71 9.51948 -58.7842 9.51948 -4163.71 GPRESSURE: 2470 -4474.92 -114.915 -59.4672 -117.604 -4467.46 8.65314 -60.3126 11.9776 -4164.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 2579.7973 3608.6730 5563.3899 9.1612 -90628.1953 2236.2786 0.0000 0.0000 0.0000 -76630.8954 0.0000 -76630.8954 -76630.8954 0.0000 -4369.7734 -4368.8734 329585.6008 -4369.7734 -4368.8734 PRESSURE: 2471 -4483.13 -112.876 -61.6088 -112.876 -4473.29 6.23624 -61.6088 6.23624 -4172.34 GPRESSURE: 2471 -4478.51 -113.608 -61.8418 -116.171 -4467.77 4.64928 -62.8336 9.2135 -4170.68 ENERGY: 2471 2581.6371 3609.9999 5563.3737 9.1272 -90632.4935 2238.4252 0.0000 0.0000 0.0000 -76629.9304 0.0000 -76629.9304 -76629.9304 0.0000 -4376.2510 -4372.3189 329585.6008 -4376.2510 -4372.3189 LINE MINIMIZER BRACKET: DX 0.000374562 0.000749124 DU -0.748945 0.964981 DUDX -3012.52 -832.625 3540.49 PRESSURE: 2472 -4477.25 -114.515 -59.3239 -114.515 -4470.32 8.88038 -59.3239 8.88038 -4165.35 GPRESSURE: 2472 -4475.66 -114.646 -59.9174 -117.313 -4467.53 7.87476 -60.7922 11.4427 -4165.55 ENERGY: 2472 2579.9720 3608.8793 5563.3835 9.1511 -90629.0742 2236.6854 0.0000 0.0000 0.0000 -76631.0028 0.0000 -76631.0028 -76631.0028 0.0000 -4370.9723 -4369.5808 329585.6008 -4370.9723 -4369.5808 LINE MINIMIZER BRACKET: DX 0.000147055 0.000602069 DU -0.107418 1.0724 DUDX -832.625 24.3681 3540.49 PRESSURE: 2473 -4477.12 -114.552 -59.266 -114.552 -4470.26 8.95078 -59.266 8.95078 -4165.19 GPRESSURE: 2473 -4475.59 -114.669 -59.8682 -117.338 -4467.53 7.95844 -60.7399 11.5026 -4165.42 ENERGY: 2473 2579.9505 3608.8575 5563.3841 9.1520 -90628.9890 2236.6444 0.0000 0.0000 0.0000 -76631.0005 0.0000 -76631.0005 -76631.0005 0.0000 -4370.8530 -4369.5129 329585.6008 -4370.8530 -4369.5129 LINE MINIMIZER BRACKET: DX 1.47055e-05 0.000602069 DU -0.00230593 1.0724 DUDX -61.3425 24.3681 3540.49 PRESSURE: 2474 -4477.23 -114.517 -59.3192 -114.517 -4470.31 8.88675 -59.3192 8.88675 -4165.34 GPRESSURE: 2474 -4475.65 -114.646 -59.9136 -117.313 -4467.53 7.88249 -60.7882 11.448 -4165.54 ENERGY: 2474 2579.9698 3608.8771 5563.3836 9.1512 -90629.0658 2236.6813 0.0000 0.0000 0.0000 -76631.0028 0.0000 -76631.0028 -76631.0028 0.0000 -4370.9605 -4369.5741 329585.6008 -4370.9605 -4369.5741 LINE MINIMIZER BRACKET: DX 1.47055e-06 0.000602069 DU -1.58097e-05 1.0724 DUDX 15.7948 24.3681 3540.49 PRESSURE: 2475 -4477.25 -114.515 -59.3239 -114.515 -4470.32 8.88038 -59.3239 8.88038 -4165.35 GPRESSURE: 2475 -4475.66 -114.646 -59.9174 -117.313 -4467.53 7.87476 -60.7922 11.4427 -4165.55 ENERGY: 2475 2579.9720 3608.8793 5563.3835 9.1511 -90629.0742 2236.6854 0.0000 0.0000 0.0000 -76631.0028 0.0000 -76631.0028 -76631.0028 0.0000 -4370.9723 -4369.5808 329585.6008 -4370.9723 -4369.5808 LINE MINIMIZER REDUCING GRADIENT FROM 4196.65 TO 4.19665 PRESSURE: 2476 -4475.62 -112.701 -60.0717 -112.701 -4467.35 8.91023 -60.0717 8.91023 -4163.33 GPRESSURE: 2476 -4472.49 -112.396 -60.1749 -115.017 -4464.15 7.55571 -61.1827 11.468 -4161.77 ENERGY: 2476 2580.0196 3608.7457 5563.3602 9.1341 -90630.9964 2237.2794 0.0000 0.0000 0.0000 -76632.4574 0.0000 -76632.4574 -76632.4574 0.0000 -4368.7666 -4366.1366 329585.6008 -4368.7666 -4366.1366 PRESSURE: 2477 -4474.36 -110.977 -60.8934 -110.977 -4464.71 8.84957 -60.8934 8.84957 -4161.61 GPRESSURE: 2477 -4469.43 -110.23 -60.5073 -112.802 -4460.83 7.15217 -61.6468 11.4019 -4158.05 ENERGY: 2477 2580.4478 3608.7409 5563.3447 9.1240 -90632.9680 2237.9032 0.0000 0.0000 0.0000 -76633.4074 0.0000 -76633.4074 -76633.4074 0.0000 -4366.8963 -4362.7702 329585.6008 -4366.8963 -4362.7702 PRESSURE: 2478 -4472.67 -107.474 -62.5503 -107.474 -4460.06 8.77647 -62.5503 8.77647 -4158.99 GPRESSURE: 2478 -4463.33 -105.828 -61.1691 -108.3 -4454.03 6.39397 -62.5861 11.3268 -4150.7 ENERGY: 2478 2582.4452 3609.1178 5563.3376 9.1243 -90636.8432 2239.2423 0.0000 0.0000 0.0000 -76633.5760 0.0000 -76633.5760 -76633.5760 0.0000 -4363.9072 -4356.0191 329585.6008 -4363.9072 -4356.0191 PRESSURE: 2479 -4472.77 -100.515 -65.8314 -100.515 -4454.65 8.58861 -65.8314 8.58861 -4157 GPRESSURE: 2479 -4451.42 -96.9965 -62.4304 -99.2506 -4441.16 4.84658 -64.4188 11.1541 -4136.3 ENERGY: 2479 2591.0051 3611.4194 5563.4187 9.2059 -90644.7909 2242.2986 0.0000 0.0000 0.0000 -76627.4433 0.0000 -76627.4433 -76627.4433 0.0000 -4361.4739 -4342.9598 329585.6008 -4361.4739 -4342.9598 LDB: ============= START OF LOAD BALANCING ============== 988.746 LDB: ============== END OF LOAD BALANCING =============== 988.746 LDB: =============== DONE WITH MIGRATION ================ 988.746 LINE MINIMIZER BRACKET: DX 0.000829478 0.00165896 DU -0.16865 6.13278 DUDX -1564.21 1071.95 6359.49 PRESSURE: 2480 -4473.31 -108.98 -61.847 -108.98 -4461.9 8.81497 -61.847 8.81497 -4159.96 GPRESSURE: 2480 -4465.95 -107.717 -60.8859 -110.231 -4456.9 6.71834 -62.1837 11.3642 -4153.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 2581.4203 3608.8966 5563.3367 9.1209 -90635.2400 2238.6645 0.0000 0.0000 0.0000 -76633.8010 0.0000 -76633.8010 -76633.8010 0.0000 -4365.0585 -4358.8770 329585.6008 -4365.0585 -4358.8770 LINE MINIMIZER BRACKET: DX 0.000480862 0.000348616 DU -0.393585 0.224935 DUDX -1564.21 -36.5713 1071.95 PRESSURE: 2481 -4473.23 -108.811 -61.9082 -108.811 -4461.72 8.81294 -61.9082 8.81294 -4159.84 GPRESSURE: 2481 -4465.68 -107.51 -60.9045 -110.019 -4456.62 6.68718 -62.2139 11.362 -4153.45 ENERGY: 2481 2581.5107 3608.9146 5563.3366 9.1210 -90635.3955 2238.7213 0.0000 0.0000 0.0000 -76633.7913 0.0000 -76633.7913 -76633.7913 0.0000 -4364.9289 -4358.5852 329585.6008 -4364.9289 -4358.5852 LINE MINIMIZER BRACKET: DX 0.000480862 3.48616e-05 DU -0.393585 0.00970446 DUDX -1564.21 -36.5713 74.2391 PRESSURE: 2482 -4473.31 -108.961 -61.852 -108.961 -4461.88 8.81227 -61.852 8.81227 -4159.95 GPRESSURE: 2482 -4465.93 -107.694 -60.8868 -110.208 -4456.88 6.71258 -62.1855 11.3616 -4153.74 ENERGY: 2482 2581.4293 3608.8983 5563.3367 9.1209 -90635.2591 2238.6702 0.0000 0.0000 0.0000 -76633.8037 0.0000 -76633.8037 -76633.8037 0.0000 -4365.0496 -4358.8519 329585.6008 -4365.0496 -4358.8519 LINE MINIMIZER BRACKET: DX 3.48616e-06 3.13754e-05 DU -0.00273225 0.0124367 DUDX -36.5713 -25.4651 74.2391 PRESSURE: 2483 -4473.31 -108.945 -61.854 -108.945 -4461.87 8.81023 -61.854 8.81023 -4159.94 GPRESSURE: 2483 -4465.91 -107.675 -60.8849 -110.188 -4456.85 6.70788 -62.1848 11.3592 -4153.71 ENERGY: 2483 2581.4373 3608.8999 5563.3367 9.1209 -90635.2723 2238.6753 0.0000 0.0000 0.0000 -76633.8022 0.0000 -76633.8022 -76633.8022 0.0000 -4365.0370 -4358.8249 329585.6008 -4365.0370 -4358.8249 LINE MINIMIZER BRACKET: DX 3.48616e-06 3.13754e-06 DU -0.00273225 0.00150678 DUDX -36.5713 -25.4651 -15.4885 PRESSURE: 2484 -4473.31 -108.961 -61.852 -108.961 -4461.88 8.81227 -61.852 8.81227 -4159.95 GPRESSURE: 2484 -4465.93 -107.694 -60.8868 -110.208 -4456.88 6.71258 -62.1855 11.3616 -4153.74 ENERGY: 2484 2581.4293 3608.8983 5563.3367 9.1209 -90635.2591 2238.6702 0.0000 0.0000 0.0000 -76633.8037 0.0000 -76633.8037 -76633.8037 0.0000 -4365.0496 -4358.8519 329585.6008 -4365.0496 -4358.8519 LINE MINIMIZER REDUCING GRADIENT FROM 4887.88 TO 4.88788 PRESSURE: 2485 -4468.69 -113.32 -61.163 -113.32 -4462.18 8.48128 -61.163 8.48128 -4153.17 GPRESSURE: 2485 -4465.75 -109.986 -59.4046 -112.356 -4460.49 6.81425 -61.3582 10.5456 -4150.1 ENERGY: 2485 2581.4876 3607.9710 5563.2225 9.1652 -90638.2042 2240.0903 0.0000 0.0000 0.0000 -76636.2676 0.0000 -76636.2676 -76636.2676 0.0000 -4361.3487 -4358.7828 329585.6008 -4361.3487 -4358.7828 PRESSURE: 2486 -4465.65 -117.69 -60.3985 -117.69 -4463.86 8.15093 -60.3985 8.15093 -4147.61 GPRESSURE: 2486 -4465.95 -112.277 -57.85 -114.5 -4464.28 6.91944 -60.4526 9.73594 -4146.56 ENERGY: 2486 2583.1550 3607.5832 5563.1338 9.2312 -90641.2720 2241.6475 0.0000 0.0000 0.0000 -76636.5212 0.0000 -76636.5212 -76636.5212 0.0000 -4359.0397 -4358.9317 329585.6008 -4359.0397 -4358.9317 PRESSURE: 2487 -4463.65 -126.551 -59.0106 -126.551 -4471.04 7.35118 -59.0106 7.35118 -4140.11 GPRESSURE: 2487 -4466.86 -116.93 -54.8979 -118.839 -4472.1 7.00922 -58.7982 7.98127 -4139.74 ENERGY: 2487 2591.3359 3608.4247 5563.0323 9.4282 -90647.5051 2245.1898 0.0000 0.0000 0.0000 -76630.0941 0.0000 -76630.0941 -76630.0941 0.0000 -4358.2676 -4359.5661 329585.6008 -4358.2676 -4359.5661 LINE MINIMIZER BRACKET: DX 0.000752747 0.00150549 DU -0.253663 6.42711 DUDX -1839.13 1219.76 7373.71 PRESSURE: 2488 -4466.68 -115.96 -60.6898 -115.96 -4463.02 8.31939 -60.6898 8.31939 -4149.64 GPRESSURE: 2488 -4465.86 -111.365 -58.4492 -113.645 -4462.76 6.91989 -60.797 10.0917 -4147.93 ENERGY: 2488 2582.3098 3607.6709 5563.1655 9.2028 -90640.0570 2241.0208 0.0000 0.0000 0.0000 -76636.6871 0.0000 -76636.6871 -76636.6871 0.0000 -4359.7803 -4358.8498 329585.6008 -4359.7803 -4358.8498 LINE MINIMIZER BRACKET: DX 0.000457846 0.000294901 DU -0.419531 0.165868 DUDX -1839.13 20.1485 1219.76 PRESSURE: 2489 -4466.84 -115.695 -60.7351 -115.695 -4462.91 8.33584 -60.7351 8.33584 -4149.96 GPRESSURE: 2489 -4465.83 -111.227 -58.5418 -113.517 -4462.53 6.90909 -60.8516 10.1376 -4148.13 ENERGY: 2489 2582.2008 3607.6919 5563.1708 9.1987 -90639.8608 2240.9255 0.0000 0.0000 0.0000 -76636.6732 0.0000 -76636.6732 -76636.6732 0.0000 -4359.9036 -4358.8295 329585.6008 -4359.9036 -4358.8295 LINE MINIMIZER BRACKET: DX 4.57846e-05 0.000294901 DU -0.0139124 0.165868 DUDX -165.958 20.1485 1219.76 PRESSURE: 2490 -4466.7 -115.935 -60.6968 -115.935 -4463.02 8.31521 -60.6968 8.31521 -4149.67 GPRESSURE: 2490 -4465.85 -111.353 -58.461 -113.634 -4462.75 6.91269 -60.805 10.0904 -4147.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 2582.2986 3607.6729 5563.1661 9.2024 -90640.0410 2241.0113 0.0000 0.0000 0.0000 -76636.6897 0.0000 -76636.6897 -76636.6897 0.0000 -4359.7966 -4358.8519 329585.6008 -4359.7966 -4358.8519 LINE MINIMIZER BRACKET: DX 4.12062e-05 4.57846e-06 DU -0.0165291 0.00261668 DUDX -165.958 1.52819 20.1485 LINE MINIMIZER REDUCING GRADIENT FROM 4801.85 TO 4.80185 PRESSURE: 2491 -4457.46 -109.467 -59.5569 -109.467 -4456.05 7.13682 -59.5569 7.13682 -4148.38 GPRESSURE: 2491 -4460.15 -105.941 -56.6196 -107.744 -4459.36 6.14313 -58.8365 8.07487 -4152.07 ENERGY: 2491 2581.7058 3606.5472 5563.0110 9.2436 -90642.0752 2242.4150 0.0000 0.0000 0.0000 -76639.1525 0.0000 -76639.1525 -76639.1525 0.0000 -4353.9621 -4357.1965 329585.6008 -4353.9621 -4357.1965 PRESSURE: 2492 -4449.6 -103.01 -58.5891 -103.01 -4450.23 5.90037 -58.5891 5.90037 -4148.24 GPRESSURE: 2492 -4454.63 -100.543 -54.9583 -101.86 -4455.93 5.34 -57.049 6.01163 -4156.25 ENERGY: 2492 2582.7525 3605.9368 5562.8826 9.3249 -90644.0723 2243.9422 0.0000 0.0000 0.0000 -76639.2332 0.0000 -76639.2332 -76639.2332 0.0000 -4349.3584 -4355.6038 329585.6008 -4349.3584 -4355.6038 PRESSURE: 2493 -4438.15 -90.2862 -56.5166 -90.2862 -4442.9 3.31299 -56.5166 3.31299 -4151.78 GPRESSURE: 2493 -4444.26 -89.9372 -51.5547 -90.2732 -4449.75 3.64802 -53.3887 1.79793 -4165.07 ENERGY: 2493 2589.7724 3606.2619 5562.7065 9.6096 -90648.3335 2247.3799 0.0000 0.0000 0.0000 -76632.6033 0.0000 -76632.6033 -76632.6033 0.0000 -4344.2782 -4353.0270 329585.6008 -4344.2782 -4353.0270 LINE MINIMIZER BRACKET: DX 0.000748214 0.00149643 DU -0.0807094 6.62998 DUDX -1707.88 1393.12 7621.8 PRESSURE: 2494 -4453.09 -105.967 -59.051 -105.967 -4452.76 6.45566 -59.051 6.45566 -4148.12 GPRESSURE: 2494 -4457.18 -103.005 -55.7401 -104.553 -4457.5 5.69404 -57.889 6.94613 -4154.26 ENERGY: 2494 2582.0628 3606.1560 5562.9389 9.2822 -90643.1316 2243.2179 0.0000 0.0000 0.0000 -76639.4739 0.0000 -76639.4739 -76639.4739 0.0000 -4351.3202 -4356.3135 329585.6008 -4351.3202 -4356.3135 LINE MINIMIZER BRACKET: DX 0.000400992 0.000347222 DU -0.321335 0.240626 DUDX -1707.88 -46.8653 1393.12 PRESSURE: 2495 -4452.75 -105.686 -58.998 -105.686 -4452.53 6.39997 -58.998 6.39997 -4148.12 GPRESSURE: 2495 -4456.95 -102.774 -55.6536 -104.298 -4457.38 5.65692 -57.7977 6.85218 -4154.46 ENERGY: 2495 2582.1159 3606.1291 5562.9330 9.2861 -90643.2434 2243.2891 0.0000 0.0000 0.0000 -76639.4902 0.0000 -76639.4902 -76639.4902 0.0000 -4351.1324 -4356.2625 329585.6008 -4351.1324 -4356.2625 LINE MINIMIZER BRACKET: DX 3.47222e-05 0.000312499 DU -0.0163724 0.256998 DUDX -46.8653 97.0497 1393.12 PRESSURE: 2496 -4452.78 -105.716 -59.0051 -105.716 -4452.55 6.40732 -59.0051 6.40732 -4148.12 GPRESSURE: 2496 -4456.97 -102.8 -55.6642 -104.326 -4457.39 5.66235 -57.8085 6.86328 -4154.44 ENERGY: 2496 2582.1104 3606.1317 5562.9336 9.2857 -90643.2313 2243.2820 0.0000 0.0000 0.0000 -76639.4880 0.0000 -76639.4880 -76639.4880 0.0000 -4351.1500 -4356.2667 329585.6008 -4351.1500 -4356.2667 LINE MINIMIZER BRACKET: DX 3.47222e-06 0.000312499 DU -0.00227491 0.256998 DUDX 82.6583 97.0497 1393.12 PRESSURE: 2497 -4452.75 -105.686 -58.998 -105.686 -4452.53 6.39997 -58.998 6.39997 -4148.12 GPRESSURE: 2497 -4456.95 -102.774 -55.6536 -104.298 -4457.38 5.65692 -57.7977 6.85218 -4154.46 ENERGY: 2497 2582.1159 3606.1291 5562.9330 9.2861 -90643.2434 2243.2891 0.0000 0.0000 0.0000 -76639.4902 0.0000 -76639.4902 -76639.4902 0.0000 -4351.1324 -4356.2625 329585.6008 -4351.1324 -4356.2625 LINE MINIMIZER REDUCING GRADIENT FROM 4833.4 TO 4.8334 PRESSURE: 2498 -4458.95 -109.937 -62.4686 -109.937 -4454.26 5.81091 -62.4686 5.81091 -4142.16 GPRESSURE: 2498 -4459.46 -109.085 -58.213 -110.597 -4455.96 5.51116 -59.5042 6.28167 -4146.12 ENERGY: 2498 2582.2370 3605.9541 5562.8135 9.3168 -90646.9550 2244.7941 0.0000 0.0000 0.0000 -76641.8395 0.0000 -76641.8395 -76641.8395 0.0000 -4351.7899 -4353.8470 329585.6008 -4351.7899 -4353.8470 PRESSURE: 2499 -4466.5 -114.282 -65.9725 -114.282 -4457.42 5.21075 -65.9725 5.21075 -4137.46 GPRESSURE: 2499 -4462.1 -115.485 -60.7926 -116.975 -4454.76 5.36527 -61.2319 5.70997 -4137.87 ENERGY: 2499 2584.0962 3606.3053 5562.7216 9.3861 -90650.7102 2246.4359 0.0000 0.0000 0.0000 -76641.7652 0.0000 -76641.7652 -76641.7652 0.0000 -4353.7954 -4351.5771 329585.6008 -4353.7954 -4351.5771 LINE MINIMIZER BRACKET: DX 0.00072681 0.00072681 DU -2.34925 0.0743082 DUDX -4833.4 -1489.17 1861.27 PRESSURE: 2500 -4462.32 -111.974 -64.1143 -111.974 -4455.55 5.53153 -64.1143 5.53153 -4139.8 GPRESSURE: 2500 -4460.68 -112.084 -59.4304 -113.588 -4455.36 5.44412 -60.321 6.01368 -4142.25 TIMING: 2500 CPU: 996.112, 0.38926/step Wall: 996.112, 0.38926/step, 0.162191 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500 2582.8904 3606.0529 5562.7671 9.3444 -90648.7028 2245.5451 0.0000 0.0000 0.0000 -76642.1029 0.0000 -76642.1029 -76642.1029 0.0000 -4352.5562 -4352.7634 329585.6008 -4352.5562 -4352.7634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 LINE MINIMIZER BRACKET: DX 0.000340058 0.000386752 DU -0.263423 0.337731 DUDX -1489.17 77.7125 1861.27 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 2570.734 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -4461.97 -111.773 -63.9585 -111.773 -4455.39 5.55521 -63.9585 5.55521 -4140.01 GPRESSURE: 2501 -4460.55 -111.788 -59.317 -113.292 -4455.4 5.44648 -60.2485 6.03649 -4142.62 ENERGY: 2501 2582.8079 3606.0379 5562.7714 9.3413 -90648.5187 2245.4686 0.0000 0.0000 0.0000 -76642.0916 0.0000 -76642.0916 -76642.0916 0.0000 -4352.4559 -4352.8590 329585.6008 -4352.4559 -4352.8590 LINE MINIMIZER BRACKET: DX 3.40058e-05 0.000386752 DU -0.0113261 0.337731 DUDX -78.9554 77.7125 1861.27 PRESSURE: 2502 -4462.29 -111.952 -64.1017 -111.952 -4455.53 5.53408 -64.1017 5.53408 -4139.82 GPRESSURE: 2502 -4460.67 -112.052 -59.4221 -113.556 -4455.37 5.44445 -60.3167 6.01636 -4142.29 ENERGY: 2502 2582.8820 3606.0514 5562.7675 9.3441 -90648.6875 2245.5374 0.0000 0.0000 0.0000 -76642.1052 0.0000 -76642.1052 -76642.1052 0.0000 -4352.5497 -4352.7765 329585.6008 -4352.5497 -4352.7765 LINE MINIMIZER BRACKET: DX 3.06052e-05 3.40058e-06 DU -0.0136189 0.00229277 DUDX -78.9554 62.0567 77.7125 PRESSURE: 2503 -4462.26 -111.937 -64.0865 -111.937 -4455.53 5.53549 -64.0865 5.53549 -4139.84 GPRESSURE: 2503 -4460.66 -112.028 -59.411 -113.532 -4455.38 5.44374 -60.3088 6.0174 -4142.32 ENERGY: 2503 2582.8744 3606.0500 5562.7679 9.3438 -90648.6724 2245.5305 0.0000 0.0000 0.0000 -76642.1058 0.0000 -76642.1058 -76642.1058 0.0000 -4352.5424 -4352.7868 329585.6008 -4352.5424 -4352.7868 LINE MINIMIZER BRACKET: DX 2.75447e-05 3.06052e-06 DU -0.0142367 0.000617839 DUDX -78.9554 47.9617 62.0567 PRESSURE: 2504 -4462.23 -111.919 -64.0724 -111.919 -4455.51 5.53967 -64.0724 5.53967 -4139.86 GPRESSURE: 2504 -4460.65 -112.002 -59.4005 -113.506 -4455.37 5.44618 -60.3016 6.02159 -4142.35 ENERGY: 2504 2582.8676 3606.0487 5562.7682 9.3436 -90648.6556 2245.5243 0.0000 0.0000 0.0000 -76642.1031 0.0000 -76642.1031 -76642.1031 0.0000 -4352.5320 -4352.7924 329585.6008 -4352.5320 -4352.7924 LINE MINIMIZER BRACKET: DX 2.75447e-06 3.06052e-06 DU -0.00271331 0.000617839 DUDX 35.2615 47.9617 62.0567 PRESSURE: 2505 -4462.26 -111.937 -64.0865 -111.937 -4455.53 5.53549 -64.0865 5.53549 -4139.84 GPRESSURE: 2505 -4460.66 -112.028 -59.411 -113.532 -4455.38 5.44374 -60.3088 6.0174 -4142.32 ENERGY: 2505 2582.8744 3606.0500 5562.7679 9.3438 -90648.6724 2245.5305 0.0000 0.0000 0.0000 -76642.1058 0.0000 -76642.1058 -76642.1058 0.0000 -4352.5424 -4352.7868 329585.6008 -4352.5424 -4352.7868 LINE MINIMIZER REDUCING GRADIENT FROM 4867.31 TO 4.86731 PRESSURE: 2506 -4462.1 -111.04 -63.3812 -111.04 -4458.73 6.30805 -63.3812 6.30805 -4145.77 GPRESSURE: 2506 -4458.34 -110.988 -58.9988 -112.293 -4455.9 6.73504 -59.6178 7.12843 -4144.64 ENERGY: 2506 2582.8509 3606.0888 5562.6678 9.3292 -90650.8442 2246.3172 0.0000 0.0000 0.0000 -76643.5903 0.0000 -76643.5903 -76643.5903 0.0000 -4355.5333 -4352.9619 329585.6008 -4355.5333 -4352.9619 PRESSURE: 2507 -4462.23 -110.18 -62.6458 -110.18 -4462.22 7.11816 -62.6458 7.11816 -4152.07 GPRESSURE: 2507 -4456 -109.986 -58.5579 -111.089 -4456.42 8.06633 -58.899 8.27739 -4147.07 ENERGY: 2507 2583.2327 3606.2457 5562.5724 9.3175 -90653.0201 2247.1367 0.0000 0.0000 0.0000 -76644.5151 0.0000 -76644.5151 -76644.5151 0.0000 -4358.8410 -4353.1630 329585.6008 -4358.8410 -4353.1630 PRESSURE: 2508 -4463.62 -108.45 -61.226 -108.45 -4470.07 8.66172 -61.226 8.66172 -4165.33 GPRESSURE: 2508 -4451.55 -107.975 -57.7421 -108.669 -4457.41 10.6669 -57.5181 10.5091 -4151.72 ENERGY: 2508 2585.2123 3606.9140 5562.3957 9.3027 -90657.3310 2248.8758 0.0000 0.0000 0.0000 -76644.6304 0.0000 -76644.6304 -76644.6304 0.0000 -4366.3432 -4353.5605 329585.6008 -4366.3432 -4353.5605 PRESSURE: 2509 -4470.3 -105.09 -58.3153 -105.09 -4489.69 11.6582 -58.3153 11.6582 -4195.64 GPRESSURE: 2509 -4442.85 -104.085 -56.0704 -103.939 -4459.71 15.7996 -54.7122 14.9047 -4161.41 ENERGY: 2509 2594.0375 3609.6696 5562.0985 9.3084 -90666.0604 2252.7631 0.0000 0.0000 0.0000 -76638.1833 0.0000 -76638.1833 -76638.1833 0.0000 -4385.2083 -4354.6578 329585.6008 -4385.2083 -4354.6578 LINE MINIMIZER BRACKET: DX 0.000717691 0.00143538 DU -0.11535 6.4471 DUDX -1776.85 1317.92 7527.84 PRESSURE: 2510 -4462.83 -109.2 -61.856 -109.2 -4466.44 7.97017 -61.856 7.97017 -4159.26 GPRESSURE: 2510 -4453.51 -108.849 -58.1008 -109.725 -4456.98 9.50254 -58.1286 9.50737 -4149.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 2584.1299 3606.5578 5562.4721 9.3079 -90655.4060 2248.0842 0.0000 0.0000 0.0000 -76644.8542 0.0000 -76644.8542 -76644.8542 0.0000 -4362.8415 -4353.3725 329585.6008 -4362.8415 -4353.3725 LINE MINIMIZER BRACKET: DX 0.000397851 0.00031984 DU -0.339113 0.223763 DUDX -1776.85 -61.8271 1317.92 PRESSURE: 2511 -4462.87 -109.116 -61.7852 -109.116 -4466.77 8.04708 -61.7852 8.04708 -4159.83 GPRESSURE: 2511 -4453.29 -108.753 -58.0576 -109.611 -4457 9.62745 -58.0595 9.61552 -4149.8 ENERGY: 2511 2584.2236 3606.5892 5562.4643 9.3072 -90655.5749 2248.1622 0.0000 0.0000 0.0000 -76644.8284 0.0000 -76644.8284 -76644.8284 0.0000 -4363.1528 -4353.3631 329585.6008 -4363.1528 -4353.3631 LINE MINIMIZER BRACKET: DX 0.000397851 3.1984e-05 DU -0.339113 0.0258116 DUDX -1776.85 -61.8271 76.1505 PRESSURE: 2512 -4462.83 -109.191 -61.8492 -109.191 -4466.48 7.97517 -61.8492 7.97517 -4159.31 GPRESSURE: 2512 -4453.49 -108.839 -58.097 -109.714 -4456.99 9.51229 -58.1216 9.51563 -4149.64 ENERGY: 2512 2584.1391 3606.5609 5562.4713 9.3078 -90655.4244 2248.0920 0.0000 0.0000 0.0000 -76644.8533 0.0000 -76644.8533 -76644.8533 0.0000 -4362.8743 -4353.3735 329585.6008 -4362.8743 -4353.3735 LINE MINIMIZER BRACKET: DX 0.000397851 3.1984e-06 DU -0.339113 0.000896472 DUDX -1776.85 -61.8271 -48.0611 PRESSURE: 2513 -4462.83 -109.2 -61.856 -109.2 -4466.44 7.97017 -61.856 7.97017 -4159.26 GPRESSURE: 2513 -4453.51 -108.849 -58.1008 -109.725 -4456.98 9.50254 -58.1286 9.50737 -4149.62 ENERGY: 2513 2584.1299 3606.5578 5562.4721 9.3079 -90655.4060 2248.0842 0.0000 0.0000 0.0000 -76644.8542 0.0000 -76644.8542 -76644.8542 0.0000 -4362.8415 -4353.3725 329585.6008 -4362.8415 -4353.3725 LINE MINIMIZER REDUCING GRADIENT FROM 5407.16 TO 5.40716 PRESSURE: 2514 -4467.42 -107.743 -62.3511 -107.743 -4470.12 6.52301 -62.3511 6.52301 -4158.71 GPRESSURE: 2514 -4458.06 -106.845 -61.1971 -107.05 -4460.42 8.95485 -60.5532 8.20622 -4149.9 ENERGY: 2514 2583.9522 3606.7043 5562.2615 9.2289 -90659.1416 2249.6075 0.0000 0.0000 0.0000 -76647.3872 0.0000 -76647.3872 -76647.3872 0.0000 -4365.4143 -4356.1246 329585.6008 -4365.4143 -4356.1246 PRESSURE: 2515 -4473.44 -106.268 -62.8897 -106.268 -4475.05 5.11438 -62.8897 5.11438 -4159.52 GPRESSURE: 2515 -4462.73 -104.839 -64.3355 -104.37 -4463.84 8.45162 -63.0224 6.94133 -4150.36 ENERGY: 2515 2585.3060 3607.3841 5562.0746 9.1725 -90662.8985 2251.2610 0.0000 0.0000 0.0000 -76647.7003 0.0000 -76647.7003 -76647.7003 0.0000 -4369.3377 -4358.9766 329585.6008 -4369.3377 -4358.9766 PRESSURE: 2516 -4490.03 -103.368 -64.0009 -103.368 -4489.11 2.04187 -64.0009 2.04187 -4165.04 GPRESSURE: 2516 -4472.77 -100.945 -70.653 -99.1005 -4471.08 7.2373 -68.0006 4.1749 -4151.54 ENERGY: 2516 2592.6165 3610.3429 5561.7724 9.1269 -90670.6134 2254.9674 0.0000 0.0000 0.0000 -76641.7873 0.0000 -76641.7873 -76641.7873 0.0000 -4381.3919 -4365.1269 329585.6008 -4381.3919 -4365.1269 LINE MINIMIZER BRACKET: DX 0.000678692 0.00135738 DU -0.313085 5.91305 DUDX -2162.24 1088.44 7614.21 PRESSURE: 2517 -4471.14 -106.76 -62.6742 -106.76 -4473.2 5.5935 -62.6742 5.5935 -4159.1 GPRESSURE: 2517 -4461.05 -105.516 -63.2081 -105.283 -4462.67 8.60955 -62.1307 7.37011 -4150.19 ENERGY: 2517 2584.6560 3607.0846 5562.1375 9.1897 -90661.5818 2250.6654 0.0000 0.0000 0.0000 -76647.8485 0.0000 -76647.8485 -76647.8485 0.0000 -4367.8122 -4357.9702 329585.6008 -4367.8122 -4357.9702 LINE MINIMIZER BRACKET: DX 0.000440358 0.000238334 DU -0.461291 0.148206 DUDX -2162.24 -53.7218 1088.44 PRESSURE: 2518 -4471.37 -106.715 -62.707 -106.715 -4473.39 5.53547 -62.707 5.53547 -4159.12 GPRESSURE: 2518 -4461.23 -105.452 -63.3322 -105.195 -4462.79 8.58331 -62.2305 7.31631 -4150.19 ENERGY: 2518 2584.7125 3607.1116 5562.1311 9.1879 -90661.7161 2250.7242 0.0000 0.0000 0.0000 -76647.8488 0.0000 -76647.8488 -76647.8488 0.0000 -4367.9603 -4358.0730 329585.6008 -4367.9603 -4358.0730 LINE MINIMIZER BRACKET: DX 2.38334e-05 0.000214501 DU -0.000239978 0.148446 DUDX -53.7218 60.5069 1088.44 PRESSURE: 2519 -4471.28 -106.731 -62.6877 -106.731 -4473.33 5.55925 -62.6877 5.55925 -4159.12 GPRESSURE: 2519 -4461.16 -105.476 -63.2736 -105.229 -4462.76 8.59303 -62.1828 7.33864 -4150.2 ENERGY: 2519 2584.6881 3607.1000 5562.1339 9.1887 -90661.6682 2250.6990 0.0000 0.0000 0.0000 -76647.8586 0.0000 -76647.8586 -76647.8586 0.0000 -4367.9080 -4358.0406 329585.6008 -4367.9080 -4358.0406 LINE MINIMIZER BRACKET: DX 1.36169e-05 1.02166e-05 DU -0.0101168 0.00987687 DUDX -53.7218 11.5348 60.5069 PRESSURE: 2520 -4471.26 -106.734 -62.6861 -106.734 -4473.32 5.5624 -62.6861 5.5624 -4159.12 GPRESSURE: 2520 -4461.15 -105.48 -63.2667 -105.235 -4462.75 8.59433 -62.1773 7.34149 -4150.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 2584.6849 3607.0984 5562.1342 9.1888 -90661.6603 2250.6956 0.0000 0.0000 0.0000 -76647.8585 0.0000 -76647.8585 -76647.8585 0.0000 -4367.8993 -4358.0345 329585.6008 -4367.8993 -4358.0345 LINE MINIMIZER BRACKET: DX 1.36169e-06 1.02166e-05 DU -0.000154299 0.00987687 DUDX 5.01086 11.5348 60.5069 PRESSURE: 2521 -4471.28 -106.731 -62.6877 -106.731 -4473.33 5.55925 -62.6877 5.55925 -4159.12 GPRESSURE: 2521 -4461.16 -105.476 -63.2736 -105.229 -4462.76 8.59303 -62.1828 7.33864 -4150.2 ENERGY: 2521 2584.6881 3607.1000 5562.1339 9.1887 -90661.6682 2250.6990 0.0000 0.0000 0.0000 -76647.8586 0.0000 -76647.8586 -76647.8586 0.0000 -4367.9080 -4358.0406 329585.6008 -4367.9080 -4358.0406 LINE MINIMIZER REDUCING GRADIENT FROM 4681.93 TO 4.68193 PRESSURE: 2522 -4466.6 -105.65 -61.4889 -105.65 -4467.18 5.30281 -61.4889 5.30281 -4159.66 GPRESSURE: 2522 -4459.46 -105.489 -63.7468 -105.259 -4461.36 7.46754 -62.083 5.54166 -4154.32 ENERGY: 2522 2583.0107 3607.5484 5562.1062 9.1272 -90663.5029 2251.6734 0.0000 0.0000 0.0000 -76650.0370 0.0000 -76650.0370 -76650.0370 0.0000 -4364.4779 -4358.3787 329585.6008 -4364.4779 -4358.3787 PRESSURE: 2523 -4463.35 -104.541 -60.2113 -104.541 -4462.51 5.03187 -60.2113 5.03187 -4161.39 GPRESSURE: 2523 -4458.04 -105.484 -64.1379 -105.261 -4460.32 6.34284 -61.91 3.74268 -4158.58 ENERGY: 2523 2582.8931 3608.4756 5562.1034 9.0902 -90665.4964 2252.7639 0.0000 0.0000 0.0000 -76650.1703 0.0000 -76650.1703 -76650.1703 0.0000 -4362.4180 -4358.9808 329585.6008 -4362.4180 -4358.9808 PRESSURE: 2524 -4460.69 -102.418 -57.6414 -102.418 -4456.53 4.37415 -57.6414 4.37415 -4168.3 GPRESSURE: 2524 -4455.59 -105.596 -64.907 -105.359 -4458.22 4.0342 -61.5594 0.07729 -4167.4 ENERGY: 2524 2587.3428 3611.7668 5562.1720 9.0891 -90669.4774 2255.2994 0.0000 0.0000 0.0000 -76643.8073 0.0000 -76643.8073 -76643.8073 0.0000 -4361.8400 -4360.4016 329585.6008 -4361.8400 -4360.4016 LINE MINIMIZER BRACKET: DX 0.000714692 0.00142938 DU -0.133329 6.36302 DUDX -1654.04 1378.25 7460.9 PRESSURE: 2525 -4464.62 -105.025 -60.7855 -105.025 -4464.39 5.15287 -60.7855 5.15287 -4160.51 GPRESSURE: 2525 -4458.65 -105.482 -63.981 -105.257 -4460.74 6.83848 -61.9963 4.53446 -4156.72 ENERGY: 2525 2582.7526 3608.0082 5562.1016 9.1035 -90664.6152 2252.2692 0.0000 0.0000 0.0000 -76650.3800 0.0000 -76650.3800 -76650.3800 0.0000 -4363.1754 -4358.7030 329585.6008 -4363.1754 -4358.7030 LINE MINIMIZER BRACKET: DX 0.000399948 0.000314744 DU -0.343065 0.209736 DUDX -1654.04 42.3936 1378.25 PRESSURE: 2526 -4464.79 -105.085 -60.8452 -105.085 -4464.64 5.17396 -60.8452 5.17396 -4160.38 GPRESSURE: 2526 -4458.72 -105.481 -63.9459 -105.254 -4460.79 6.90762 -61.993 4.64183 -4156.45 ENERGY: 2526 2582.7565 3607.9555 5562.1017 9.1055 -90664.4892 2252.2080 0.0000 0.0000 0.0000 -76650.3620 0.0000 -76650.3620 -76650.3620 0.0000 -4363.2716 -4358.6521 329585.6008 -4363.2716 -4358.6521 LINE MINIMIZER BRACKET: DX 3.99948e-05 0.000314744 DU -0.0180683 0.209736 DUDX -127.266 42.3936 1378.25 PRESSURE: 2527 -4464.64 -105.03 -60.7948 -105.03 -4464.42 5.15333 -60.7948 5.15333 -4160.5 GPRESSURE: 2527 -4458.65 -105.48 -63.9806 -105.255 -4460.75 6.84379 -61.9994 4.54382 -4156.69 ENERGY: 2527 2582.7528 3608.0029 5562.1016 9.1037 -90664.6028 2252.2631 0.0000 0.0000 0.0000 -76650.3788 0.0000 -76650.3788 -76650.3788 0.0000 -4363.1851 -4358.6981 329585.6008 -4363.1851 -4358.6981 LINE MINIMIZER BRACKET: DX 3.99948e-06 0.000314744 DU -0.00128097 0.209736 DUDX 25.4152 42.3936 1378.25 PRESSURE: 2528 -4464.62 -105.025 -60.7855 -105.025 -4464.39 5.15287 -60.7855 5.15287 -4160.51 GPRESSURE: 2528 -4458.65 -105.482 -63.981 -105.257 -4460.74 6.83848 -61.9963 4.53446 -4156.72 ENERGY: 2528 2582.7526 3608.0082 5562.1016 9.1035 -90664.6152 2252.2692 0.0000 0.0000 0.0000 -76650.3800 0.0000 -76650.3800 -76650.3800 0.0000 -4363.1754 -4358.7030 329585.6008 -4363.1754 -4358.7030 LINE MINIMIZER REDUCING GRADIENT FROM 4108.67 TO 4.10867 PRESSURE: 2529 -4460.22 -105.884 -61.2146 -105.884 -4458.89 8.5203 -61.2146 8.5203 -4162.05 GPRESSURE: 2529 -4456.25 -107.665 -63.5304 -106.91 -4457.76 8.77414 -62.0255 6.16458 -4158.26 ENERGY: 2529 2581.6696 3608.7819 5562.1558 9.1260 -90667.6475 2253.3751 0.0000 0.0000 0.0000 -76652.5391 0.0000 -76652.5391 -76652.5391 0.0000 -4360.3844 -4357.4242 329585.6008 -4360.3844 -4357.4242 PRESSURE: 2530 -4456.96 -106.681 -61.6289 -106.681 -4454.4 11.8355 -61.6289 11.8355 -4164.71 GPRESSURE: 2530 -4454.04 -109.801 -63.0443 -108.508 -4454.83 10.6792 -62.018 7.75198 -4160.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 2581.8346 3609.9628 5562.2343 9.1754 -90670.7431 2254.5670 0.0000 0.0000 0.0000 -76652.9690 0.0000 -76652.9690 -76652.9690 0.0000 -4358.6916 -4356.3010 329585.6008 -4358.6916 -4356.3010 PRESSURE: 2531 -4453.55 -108.246 -62.4342 -108.246 -4448.63 18.317 -62.4342 18.317 -4172.96 GPRESSURE: 2531 -4449.79 -114.062 -62.0085 -111.697 -4449.29 14.3808 -61.955 10.8175 -4163.81 ENERGY: 2531 2585.9094 3613.5467 5562.4632 9.3558 -90676.9399 2257.2138 0.0000 0.0000 0.0000 -76648.4510 0.0000 -76648.4510 -76648.4510 0.0000 -4358.3811 -4354.2965 329585.6008 -4358.3811 -4354.2965 LINE MINIMIZER BRACKET: DX 0.000745069 0.00149014 DU -0.429909 4.51803 DUDX -1741.62 627.117 5373.5 PRESSURE: 2532 -4457.73 -106.516 -61.501 -106.516 -4455.47 10.9535 -61.501 10.9535 -4163.96 GPRESSURE: 2532 -4454.62 -109.288 -63.1527 -108.136 -4455.58 10.1618 -62.0015 7.31667 -4159.6 ENERGY: 2532 2581.6715 3609.6161 5562.2115 9.1599 -90669.9519 2254.2483 0.0000 0.0000 0.0000 -76653.0446 0.0000 -76653.0446 -76653.0446 0.0000 -4359.0514 -4356.6020 329585.6008 -4359.0514 -4356.6020 LINE MINIMIZER BRACKET: DX 0.00055105 0.000194019 DU -0.50551 0.075601 DUDX -1741.62 10.1087 627.117 PRESSURE: 2533 -4457.95 -106.462 -61.4895 -106.462 -4455.8 10.7095 -61.4895 10.7095 -4163.74 GPRESSURE: 2533 -4454.78 -109.135 -63.2064 -108.023 -4455.82 10.0226 -62.0222 7.20014 -4159.46 ENERGY: 2533 2581.6405 3609.5226 5562.2053 9.1559 -90669.7247 2254.1588 0.0000 0.0000 0.0000 -76653.0415 0.0000 -76653.0415 -76653.0415 0.0000 -4359.1634 -4356.6868 329585.6008 -4359.1634 -4356.6868 LINE MINIMIZER BRACKET: DX 5.5105e-05 0.000194019 DU -0.00309686 0.075601 DUDX -165.114 10.1087 627.117 PRESSURE: 2534 -4457.75 -106.51 -61.503 -106.51 -4455.5 10.9295 -61.503 10.9295 -4163.94 GPRESSURE: 2534 -4454.64 -109.272 -63.1613 -108.124 -4455.6 10.148 -62.0068 7.30513 -4159.59 ENERGY: 2534 2581.6681 3609.6066 5562.2109 9.1595 -90669.9306 2254.2393 0.0000 0.0000 0.0000 -76653.0462 0.0000 -76653.0462 -76653.0462 0.0000 -4359.0639 -4356.6121 329585.6008 -4359.0639 -4356.6121 LINE MINIMIZER BRACKET: DX 4.95945e-05 5.5105e-06 DU -0.00470279 0.00160593 DUDX -165.114 -7.41711 10.1087 PRESSURE: 2535 -4457.75 -106.511 -61.503 -106.511 -4455.5 10.9336 -61.503 10.9336 -4163.94 GPRESSURE: 2535 -4454.64 -109.273 -63.1606 -108.124 -4455.6 10.1511 -62.0066 7.30805 -4159.59 ENERGY: 2535 2581.6684 3609.6076 5562.2110 9.1596 -90669.9317 2254.2402 0.0000 0.0000 0.0000 -76653.0450 0.0000 -76653.0450 -76653.0450 0.0000 -4359.0614 -4356.6098 329585.6008 -4359.0614 -4356.6098 LINE MINIMIZER BRACKET: DX 4.95945e-05 5.5105e-07 DU -0.00470279 0.00122107 DUDX -165.114 -7.41711 -5.66153 PRESSURE: 2536 -4457.75 -106.51 -61.503 -106.51 -4455.5 10.9295 -61.503 10.9295 -4163.94 GPRESSURE: 2536 -4454.64 -109.272 -63.1613 -108.124 -4455.6 10.148 -62.0068 7.30513 -4159.59 ENERGY: 2536 2581.6681 3609.6066 5562.2109 9.1595 -90669.9306 2254.2393 0.0000 0.0000 0.0000 -76653.0462 0.0000 -76653.0462 -76653.0462 0.0000 -4359.0639 -4356.6121 329585.6008 -4359.0639 -4356.6121 LINE MINIMIZER REDUCING GRADIENT FROM 5247.96 TO 5.24796 PRESSURE: 2537 -4453.8 -105.399 -61.4411 -105.399 -4455.28 6.91287 -61.4411 6.91287 -4157.47 GPRESSURE: 2537 -4451.63 -108.471 -61.4198 -107.102 -4456.13 6.86498 -61.4947 3.43904 -4154.53 ENERGY: 2537 2582.1927 3610.3568 5562.1547 9.1939 -90674.3635 2255.0889 0.0000 0.0000 0.0000 -76655.3764 0.0000 -76655.3764 -76655.3764 0.0000 -4355.5172 -4354.0954 329585.6008 -4355.5172 -4354.0954 PRESSURE: 2538 -4451.35 -104.356 -61.3814 -104.356 -4456.31 2.88343 -61.3814 2.88343 -4152.16 GPRESSURE: 2538 -4448.91 -107.733 -59.6649 -106.152 -4456.69 3.58412 -60.9814 -0.422316 -4149.55 ENERGY: 2538 2584.2447 3611.5956 5562.1234 9.2461 -90678.8192 2256.0426 0.0000 0.0000 0.0000 -76655.5668 0.0000 -76655.5668 -76655.5668 0.0000 -4353.2723 -4351.7152 329585.6008 -4353.2723 -4351.7152 PRESSURE: 2539 -4450.31 -102.187 -61.3595 -102.187 -4462.61 -5.28506 -61.3595 -5.28506 -4145.53 GPRESSURE: 2539 -4443.72 -106.167 -56.2284 -104.149 -4458.41 -3.00927 -60.0354 -8.20053 -4140.32 ENERGY: 2539 2592.9391 3615.5370 5562.1351 9.4039 -90687.9120 2258.2697 0.0000 0.0000 0.0000 -76649.6271 0.0000 -76649.6271 -76649.6271 0.0000 -4352.8153 -4347.4831 329585.6008 -4352.8153 -4347.4831 LINE MINIMIZER BRACKET: DX 0.000651875 0.00130375 DU -0.190441 5.93972 DUDX -1977.19 1298.16 7872 PRESSURE: 2540 -4452.16 -104.786 -61.4095 -104.786 -4455.73 4.54564 -61.4095 4.54564 -4154.1 GPRESSURE: 2540 -4449.99 -108.041 -60.386 -106.543 -4456.45 4.9414 -61.197 1.16962 -4151.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 2583.2226 3611.0310 5562.1332 9.2226 -90676.9701 2255.6407 0.0000 0.0000 0.0000 -76655.7200 0.0000 -76655.7200 -76655.7200 0.0000 -4353.9989 -4352.6390 329585.6008 -4353.9989 -4352.6390 LINE MINIMIZER BRACKET: DX 0.000385813 0.000266062 DU -0.343612 0.153171 DUDX -1977.19 -39.2835 1298.16 PRESSURE: 2541 -4452.08 -104.744 -61.4075 -104.744 -4455.76 4.36928 -61.4075 4.36928 -4153.89 GPRESSURE: 2541 -4449.88 -108.011 -60.3153 -106.505 -4456.45 4.79458 -61.1756 1.00058 -4151.28 ENERGY: 2541 2583.3133 3611.0838 5562.1321 9.2248 -90677.1477 2255.6801 0.0000 0.0000 0.0000 -76655.7136 0.0000 -76655.7136 -76655.7136 0.0000 -4353.9081 -4352.5370 329585.6008 -4353.9081 -4352.5370 LINE MINIMIZER BRACKET: DX 0.000385813 2.66062e-05 DU -0.343612 0.00643605 DUDX -1977.19 -39.2835 94.3749 PRESSURE: 2542 -4452.16 -104.782 -61.4049 -104.782 -4455.73 4.52787 -61.4049 4.52787 -4154.09 GPRESSURE: 2542 -4449.98 -108.038 -60.3745 -106.54 -4456.45 4.92683 -61.1905 1.15257 -4151.47 ENERGY: 2542 2583.2316 3611.0363 5562.1331 9.2228 -90676.9892 2255.6446 0.0000 0.0000 0.0000 -76655.7208 0.0000 -76655.7208 -76655.7208 0.0000 -4353.9912 -4352.6303 329585.6008 -4353.9912 -4352.6303 LINE MINIMIZER BRACKET: DX 2.66062e-06 2.39455e-05 DU -0.000777903 0.00721395 DUDX -39.2835 -25.8831 94.3749 PRESSURE: 2543 -4452.15 -104.773 -61.4082 -104.773 -4455.73 4.5083 -61.4082 4.5083 -4154.06 GPRESSURE: 2543 -4449.97 -108.03 -60.3718 -106.53 -4456.45 4.91008 -61.1923 1.1335 -4151.44 ENERGY: 2543 2583.2396 3611.0410 5562.1330 9.2230 -90677.0029 2255.6482 0.0000 0.0000 0.0000 -76655.7180 0.0000 -76655.7180 -76655.7180 0.0000 -4353.9803 -4352.6183 329585.6008 -4353.9803 -4352.6183 LINE MINIMIZER BRACKET: DX 2.66062e-06 2.39455e-06 DU -0.000777903 0.00274199 DUDX -39.2835 -25.8831 -13.8161 PRESSURE: 2544 -4452.16 -104.782 -61.4049 -104.782 -4455.73 4.52787 -61.4049 4.52787 -4154.09 GPRESSURE: 2544 -4449.98 -108.038 -60.3745 -106.54 -4456.45 4.92683 -61.1905 1.15257 -4151.47 ENERGY: 2544 2583.2316 3611.0363 5562.1331 9.2228 -90676.9892 2255.6446 0.0000 0.0000 0.0000 -76655.7208 0.0000 -76655.7208 -76655.7208 0.0000 -4353.9912 -4352.6303 329585.6008 -4353.9912 -4352.6303 LINE MINIMIZER REDUCING GRADIENT FROM 4836.35 TO 4.83635 PRESSURE: 2545 -4449.48 -105.625 -60.6277 -105.625 -4449.9 4.30719 -60.6277 4.30719 -4153.03 GPRESSURE: 2545 -4449.22 -108.885 -59.7273 -106.676 -4452.38 5.80886 -61.7606 3.11229 -4150.11 ENERGY: 2545 2583.2300 3611.3113 5562.0212 9.2033 -90680.1492 2256.3417 0.0000 0.0000 0.0000 -76658.0416 0.0000 -76658.0416 -76658.0416 0.0000 -4350.8019 -4350.5704 329585.6008 -4350.8019 -4350.5704 PRESSURE: 2546 -4448.05 -106.479 -59.9049 -106.479 -4445.45 4.09926 -59.9049 4.09926 -4153.09 GPRESSURE: 2546 -4448.61 -109.758 -59.1252 -106.83 -4448.54 6.71216 -62.3741 5.08574 -4148.87 ENERGY: 2546 2584.5528 3612.0280 5561.9341 9.2034 -90683.3693 2257.1345 0.0000 0.0000 0.0000 -76658.5165 0.0000 -76658.5165 -76658.5165 0.0000 -4348.8630 -4348.6695 329585.6008 -4348.8630 -4348.6695 PRESSURE: 2547 -4449.12 -108.149 -58.3114 -108.149 -4440.37 3.7347 -58.3114 3.7347 -4156.45 GPRESSURE: 2547 -4447.96 -111.522 -57.7284 -107.137 -4441.19 8.5988 -63.4135 9.12105 -4146.58 ENERGY: 2547 2591.1777 3614.7872 5561.8341 9.2635 -90689.9147 2259.0149 0.0000 0.0000 0.0000 -76653.8372 0.0000 -76653.8372 -76653.8372 0.0000 -4348.6438 -4345.2416 329585.6008 -4348.6438 -4345.2416 LINE MINIMIZER BRACKET: DX 0.000675254 0.00135051 DU -0.47491 4.67927 DUDX -2052.88 736.152 6336.16 PRESSURE: 2548 -4448.33 -106.266 -60.0896 -106.266 -4446.48 4.12178 -60.0896 4.12178 -4152.94 GPRESSURE: 2548 -4448.78 -109.536 -59.2823 -106.794 -4449.52 6.44836 -62.2166 4.55322 -4149.14 ENERGY: 2548 2584.0885 3611.8027 5561.9540 9.2015 -90682.5453 2256.9225 0.0000 0.0000 0.0000 -76658.5761 0.0000 -76658.5761 -76658.5761 0.0000 -4349.2459 -4349.1477 329585.6008 -4349.2459 -4349.1477 LINE MINIMIZER BRACKET: DX 0.000502589 0.000172666 DU -0.53447 0.0595597 DUDX -2052.88 22.2286 736.152 PRESSURE: 2549 -4448.41 -106.206 -60.1434 -106.206 -4446.82 4.14549 -60.1434 4.14549 -4152.91 GPRESSURE: 2549 -4448.82 -109.476 -59.326 -106.787 -4449.83 6.38882 -62.172 4.41466 -4149.23 ENERGY: 2549 2583.9696 3611.7426 5561.9601 9.2012 -90682.3115 2256.8620 0.0000 0.0000 0.0000 -76658.5760 0.0000 -76658.5760 -76658.5760 0.0000 -4349.3789 -4349.2948 329585.6008 -4349.3789 -4349.2948 LINE MINIMIZER BRACKET: DX 5.02589e-05 0.000172666 DU -8.23711e-05 0.0595597 DUDX -185.422 22.2286 736.152 LINE MINIMIZER REDUCING GRADIENT FROM 4388.83 TO 4.38883 PRESSURE: 2550 -4448.19 -102.727 -58.6689 -102.727 -4444.23 7.54909 -58.6689 7.54909 -4150.26 GPRESSURE: 2550 -4451.48 -106.325 -57.9983 -102.597 -4450.14 9.08828 -61.5905 9.26666 -4149 TIMING: 2550 CPU: 1015.34, 0.384551/step Wall: 1015.34, 0.384551/step, 0.154889 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2550 2582.7519 3611.0896 5561.8760 9.1536 -90683.2176 2257.4997 0.0000 0.0000 0.0000 -76660.8468 0.0000 -76660.8468 -76660.8468 0.0000 -4347.5609 -4350.2080 329585.6008 -4347.5609 -4350.2080 PRESSURE: 2551 -4449.11 -99.1837 -57.1851 -99.1837 -4442.84 10.8342 -57.1851 10.8342 -4148.57 GPRESSURE: 2551 -4454.32 -103.14 -56.6434 -98.3736 -4450.64 11.6723 -60.9818 14.0111 -4148.84 ENERGY: 2551 2582.7560 3610.8422 5561.8129 9.1285 -90684.1642 2258.2167 0.0000 0.0000 0.0000 -76661.4079 0.0000 -76661.4079 -76661.4079 0.0000 -4346.8398 -4351.2659 329585.6008 -4346.8398 -4351.2659 PRESSURE: 2552 -4454.09 -91.9274 -54.3378 -91.9274 -4443.34 17.1969 -54.3378 17.1969 -4148.25 GPRESSURE: 2552 -4460.21 -96.6939 -54.031 -89.8629 -4451.88 16.6674 -59.8878 23.3287 -4148.96 ENERGY: 2552 2586.4375 3611.5632 5561.7500 9.1464 -90686.0729 2259.8945 0.0000 0.0000 0.0000 -76657.2814 0.0000 -76657.2814 -76657.2814 0.0000 -4348.5594 -4353.6826 329585.6008 -4348.5594 -4353.6826 LINE MINIMIZER BRACKET: DX 0.000707457 0.00141491 DU -0.56113 4.1265 DUDX -1951.45 489.955 5391.11 PRESSURE: 2553 -4448.88 -99.8483 -57.4547 -99.8483 -4442.99 10.2138 -57.4547 10.2138 -4148.83 GPRESSURE: 2553 -4453.79 -103.732 -56.889 -99.1665 -4450.5 11.1861 -61.0849 13.1128 -4148.87 ENERGY: 2553 2582.6608 3610.8581 5561.8233 9.1315 -90683.9847 2258.0736 0.0000 0.0000 0.0000 -76661.4373 0.0000 -76661.4373 -76661.4373 0.0000 -4346.8979 -4351.0562 329585.6008 -4346.8979 -4351.0562 LINE MINIMIZER BRACKET: DX 0.000572387 0.00013507 DU -0.590532 0.0294019 DUDX -1951.45 23.4443 489.955 PRESSURE: 2554 -4448.78 -100.134 -57.5817 -100.134 -4443.07 9.94311 -57.5817 9.94311 -4148.94 GPRESSURE: 2554 -4453.56 -103.987 -57.006 -99.5073 -4450.45 10.9719 -61.1434 12.7231 -4148.88 ENERGY: 2554 2582.6339 3610.8693 5561.8279 9.1331 -90683.9060 2258.0139 0.0000 0.0000 0.0000 -76661.4278 0.0000 -76661.4278 -76661.4278 0.0000 -4346.9309 -4350.9663 329585.6008 -4346.9309 -4350.9663 LINE MINIMIZER BRACKET: DX 5.72387e-05 0.00013507 DU -0.00951597 0.0294019 DUDX -174.149 23.4443 489.955 PRESSURE: 2555 -4448.86 -99.8739 -57.4676 -99.8739 -4443 10.188 -57.4676 10.188 -4148.84 GPRESSURE: 2555 -4453.76 -103.754 -56.9016 -99.1974 -4450.5 11.1661 -61.091 13.0747 -4148.88 ENERGY: 2555 2582.6578 3610.8591 5561.8237 9.1317 -90683.9773 2258.0676 0.0000 0.0000 0.0000 -76661.4374 0.0000 -76661.4374 -76661.4374 0.0000 -4346.9015 -4351.0479 329585.6008 -4346.9015 -4351.0479 LINE MINIMIZER BRACKET: DX 5.15148e-05 5.72387e-06 DU -0.00952155 5.58e-06 DUDX -174.149 3.68614 23.4443 LINE MINIMIZER REDUCING GRADIENT FROM 5208.32 TO 5.20832 PRESSURE: 2556 -4449.5 -102.601 -59.7228 -102.601 -4443.88 7.19944 -59.7228 7.19944 -4141.87 GPRESSURE: 2556 -4453.75 -105.468 -57.5786 -101.25 -4450.37 7.64366 -62.7971 11.4161 -4145.21 ENERGY: 2556 2582.6542 3609.4372 5561.7096 9.1488 -90685.5842 2258.8065 0.0000 0.0000 0.0000 -76663.8279 0.0000 -76663.8279 -76663.8279 0.0000 -4345.0832 -4349.7789 329585.6008 -4345.0832 -4349.7789 PRESSURE: 2557 -4451.4 -105.275 -62.0299 -105.275 -4446.02 4.21657 -62.0299 4.21657 -4136.11 GPRESSURE: 2557 -4453.83 -107.149 -58.2879 -103.282 -4450.3 4.1251 -64.54 9.76459 -4141.67 ENERGY: 2557 2583.9912 3608.4029 5561.6186 9.1901 -90687.1918 2259.6347 0.0000 0.0000 0.0000 -76664.3542 0.0000 -76664.3542 -76664.3542 0.0000 -4344.5124 -4348.5977 329585.6008 -4344.5124 -4348.5977 PRESSURE: 2558 -4458.97 -110.836 -66.7781 -110.836 -4454.51 -1.71308 -66.7781 -1.71308 -4127.88 GPRESSURE: 2558 -4454.23 -110.797 -59.8012 -107.629 -4450.68 -2.87399 -68.1205 6.48914 -4134.6 ENERGY: 2558 2590.6894 3607.4973 5561.5059 9.3440 -90690.4211 2261.5683 0.0000 0.0000 0.0000 -76659.8163 0.0000 -76659.8163 -76659.8163 0.0000 -4347.1202 -4346.5031 329585.6008 -4347.1202 -4346.5031 LINE MINIMIZER BRACKET: DX 0.000627124 0.00125425 DU -0.526318 4.53792 DUDX -2285.87 639.255 6505.45 PRESSURE: 2559 -4450.87 -104.692 -61.5057 -104.692 -4445.42 4.87266 -61.5057 4.87266 -4137.26 GPRESSURE: 2559 -4453.78 -106.777 -58.1112 -102.836 -4450.28 4.8973 -64.1417 10.1319 -4142.43 ENERGY: 2559 2583.5886 3608.5937 5561.6363 9.1791 -90686.8327 2259.4480 0.0000 0.0000 0.0000 -76664.3870 0.0000 -76664.3870 -76664.3870 0.0000 -4344.5168 -4348.8304 329585.6008 -4344.5168 -4348.8304 LINE MINIMIZER BRACKET: DX 0.000491551 0.000135573 DU -0.559097 0.0327798 DUDX -2285.87 6.52241 639.255 PRESSURE: 2560 -4450.72 -104.47 -61.322 -104.47 -4445.24 5.08226 -61.322 5.08226 -4137.7 GPRESSURE: 2560 -4453.81 -106.631 -58.0527 -102.664 -4450.29 5.14885 -64.0029 10.2371 -4142.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 2583.4581 3608.6673 5561.6430 9.1754 -90686.7181 2259.3814 0.0000 0.0000 0.0000 -76664.3929 0.0000 -76664.3929 -76664.3929 0.0000 -4344.5511 -4348.9353 329585.6008 -4344.5511 -4348.9353 LINE MINIMIZER BRACKET: DX 0.000442396 4.91551e-05 DU -0.565025 0.00592776 DUDX -2285.87 -222.688 6.52241 PRESSURE: 2561 -4450.77 -104.541 -61.3742 -104.541 -4445.3 5.01833 -61.3742 5.01833 -4137.55 GPRESSURE: 2561 -4453.8 -106.677 -58.0642 -102.718 -4450.3 5.07125 -64.0404 10.2065 -4142.62 ENERGY: 2561 2583.4995 3608.6432 5561.6408 9.1766 -90686.7588 2259.4029 0.0000 0.0000 0.0000 -76664.3957 0.0000 -76664.3957 -76664.3957 0.0000 -4344.5432 -4348.9054 329585.6008 -4344.5432 -4348.9054 LINE MINIMIZER BRACKET: DX 1.59435e-05 3.32115e-05 DU -0.00280643 0.00873419 DUDX -222.688 -148.368 6.52241 PRESSURE: 2562 -4450.79 -104.569 -61.3987 -104.569 -4445.32 4.99566 -61.3987 4.99566 -4137.51 GPRESSURE: 2562 -4453.8 -106.695 -58.0735 -102.74 -4450.29 5.04403 -64.0595 10.1965 -4142.59 ENERGY: 2562 2583.5153 3608.6342 5561.6400 9.1771 -90686.7725 2259.4110 0.0000 0.0000 0.0000 -76664.3949 0.0000 -76664.3949 -76664.3949 0.0000 -4344.5386 -4348.8923 329585.6008 -4344.5386 -4348.8923 LINE MINIMIZER BRACKET: DX 1.59435e-05 5.98938e-06 DU -0.00280643 0.000770758 DUDX -222.688 -148.368 -120.432 PRESSURE: 2563 -4450.77 -104.541 -61.3742 -104.541 -4445.3 5.01833 -61.3742 5.01833 -4137.55 GPRESSURE: 2563 -4453.8 -106.677 -58.0642 -102.718 -4450.3 5.07125 -64.0404 10.2065 -4142.62 ENERGY: 2563 2583.4995 3608.6432 5561.6408 9.1766 -90686.7588 2259.4029 0.0000 0.0000 0.0000 -76664.3957 0.0000 -76664.3957 -76664.3957 0.0000 -4344.5432 -4348.9054 329585.6008 -4344.5432 -4348.9054 LINE MINIMIZER REDUCING GRADIENT FROM 5222.95 TO 5.22295 PRESSURE: 2564 -4456.69 -103.999 -60.1365 -103.999 -4455.9 1.11218 -60.1365 1.11218 -4148.99 GPRESSURE: 2564 -4453.09 -105.322 -56.2514 -102.244 -4454.44 1.97495 -62.8359 7.3354 -4148.9 ENERGY: 2564 2584.0909 3608.0135 5561.5193 9.2874 -90689.5103 2259.8799 0.0000 0.0000 0.0000 -76666.7192 0.0000 -76666.7192 -76666.7192 0.0000 -4353.8574 -4352.1432 329585.6008 -4353.8574 -4352.1432 PRESSURE: 2565 -4463.95 -103.419 -58.9348 -103.419 -4467.87 -2.78258 -58.9348 -2.78258 -4161.49 GPRESSURE: 2565 -4452.57 -103.956 -54.4667 -101.779 -4458.78 -1.11829 -61.6624 4.47108 -4155.19 ENERGY: 2565 2586.0470 3607.7914 5561.4203 9.4199 -90692.2920 2260.4462 0.0000 0.0000 0.0000 -76667.1672 0.0000 -76667.1672 -76667.1672 0.0000 -4364.4337 -4355.5141 329585.6008 -4364.4337 -4355.5141 PRESSURE: 2566 -4482.42 -102.251 -56.3202 -102.251 -4495.5 -10.7387 -56.3202 -10.7387 -4190.33 GPRESSURE: 2566 -4452.07 -101.327 -50.6715 -100.955 -4467.63 -7.4601 -59.086 -1.40812 -4168.4 ENERGY: 2566 2594.0647 3608.5711 5561.2894 9.7508 -90697.9907 2261.8555 0.0000 0.0000 0.0000 -76662.4592 0.0000 -76662.4592 -76662.4592 0.0000 -4389.4172 -4362.6985 329585.6008 -4389.4172 -4362.6985 LINE MINIMIZER BRACKET: DX 0.000630828 0.00126166 DU -0.448054 4.70804 DUDX -2262.17 706.116 6674.39 PRESSURE: 2567 -4462.05 -103.557 -59.2254 -103.557 -4464.79 -1.80794 -59.2254 -1.80794 -4158.29 GPRESSURE: 2567 -4452.72 -104.285 -54.902 -101.884 -4457.72 -0.341476 -61.9469 5.18729 -4153.64 ENERGY: 2567 2585.4316 3607.8086 5561.4429 9.3848 -90691.6217 2260.2966 0.0000 0.0000 0.0000 -76667.2573 0.0000 -76667.2573 -76667.2573 0.0000 -4361.7098 -4354.6898 329585.6008 -4361.7098 -4354.6898 LINE MINIMIZER BRACKET: DX 0.000473582 0.000157245 DU -0.538069 0.0900151 DUDX -2262.17 -34.5565 706.116 PRESSURE: 2568 -4462.23 -103.545 -59.2054 -103.545 -4465.08 -1.90202 -59.2054 -1.90202 -4158.6 GPRESSURE: 2568 -4452.7 -104.254 -54.8667 -101.876 -4457.81 -0.41663 -61.9278 5.11935 -4153.79 ENERGY: 2568 2585.4893 3607.8057 5561.4405 9.3883 -90691.6818 2260.3113 0.0000 0.0000 0.0000 -76667.2467 0.0000 -76667.2467 -76667.2467 0.0000 -4361.9706 -4354.7641 329585.6008 -4361.9706 -4354.7641 LINE MINIMIZER BRACKET: DX 0.000473582 1.57245e-05 DU -0.538069 0.0105797 DUDX -2262.17 -34.5565 39.4728 PRESSURE: 2569 -4462.07 -103.558 -59.2233 -103.558 -4464.82 -1.8193 -59.2233 -1.8193 -4158.32 GPRESSURE: 2569 -4452.71 -104.284 -54.8982 -101.886 -4457.73 -0.351223 -61.9449 5.17873 -4153.65 ENERGY: 2569 2585.4374 3607.8083 5561.4426 9.3852 -90691.6287 2260.2980 0.0000 0.0000 0.0000 -76667.2572 0.0000 -76667.2572 -76667.2572 0.0000 -4361.7370 -4354.6986 329585.6008 -4361.7370 -4354.6986 LINE MINIMIZER BRACKET: DX 0.000473582 1.57245e-06 DU -0.538069 1.38762e-05 DUDX -2262.17 -34.5565 -27.1711 PRESSURE: 2570 -4462.05 -103.557 -59.2254 -103.557 -4464.79 -1.80794 -59.2254 -1.80794 -4158.29 GPRESSURE: 2570 -4452.72 -104.285 -54.902 -101.884 -4457.72 -0.341476 -61.9469 5.18729 -4153.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 2585.4316 3607.8086 5561.4429 9.3848 -90691.6217 2260.2966 0.0000 0.0000 0.0000 -76667.2573 0.0000 -76667.2573 -76667.2573 0.0000 -4361.7098 -4354.6898 329585.6008 -4361.7098 -4354.6898 LINE MINIMIZER REDUCING GRADIENT FROM 5569.31 TO 5.56931 PRESSURE: 2571 -4467.21 -104.113 -57.4349 -104.113 -4468.56 1.51719 -57.4349 1.51719 -4161.46 GPRESSURE: 2571 -4452.17 -105.145 -54.2923 -103.829 -4456.26 2.69782 -61.0596 7.5442 -4151.48 ENERGY: 2571 2585.6767 3607.6305 5561.3617 9.4484 -90694.2870 2260.5855 0.0000 0.0000 0.0000 -76669.5843 0.0000 -76669.5843 -76669.5843 0.0000 -4365.7432 -4353.3037 329585.6008 -4365.7432 -4353.3037 PRESSURE: 2572 -4473.86 -104.718 -55.7516 -104.718 -4473.77 4.80422 -55.7516 4.80422 -4165.93 GPRESSURE: 2572 -4451.88 -106.1 -53.7904 -105.869 -4454.95 5.70218 -60.2803 9.8653 -4149.46 ENERGY: 2572 2587.2592 3607.8949 5561.3015 9.5263 -90697.0394 2260.9696 0.0000 0.0000 0.0000 -76670.0879 0.0000 -76670.0879 -76670.0879 0.0000 -4371.1839 -4352.0979 329585.6008 -4371.1839 -4352.0979 PRESSURE: 2573 -4491.18 -105.755 -52.407 -105.755 -4488.45 11.389 -52.407 11.389 -4178.81 GPRESSURE: 2573 -4451.62 -107.956 -52.8281 -109.898 -4452.71 11.7347 -58.7829 14.5563 -4145.94 ENERGY: 2573 2594.4449 3609.7538 5561.2436 9.7240 -90702.6944 2262.0349 0.0000 0.0000 0.0000 -76665.4931 0.0000 -76665.4931 -76665.4931 0.0000 -4386.1480 -4350.0893 329585.6008 -4386.1480 -4350.0893 LINE MINIMIZER BRACKET: DX 0.000597493 0.00119499 DU -0.503599 4.59481 DUDX -2442.72 691.455 6991.58 PRESSURE: 2574 -4472.25 -104.571 -56.103 -104.571 -4472.49 4.0574 -56.103 4.0574 -4164.78 GPRESSURE: 2574 -4451.93 -105.87 -53.8743 -105.395 -4455.26 5.02159 -60.4282 9.3332 -4149.88 ENERGY: 2574 2586.7858 3607.7967 5561.3132 9.5075 -90696.4160 2260.8746 0.0000 0.0000 0.0000 -76670.1381 0.0000 -76670.1381 -76670.1381 0.0000 -4369.8404 -4352.3587 329585.6008 -4369.8404 -4352.3587 LINE MINIMIZER BRACKET: DX 0.000462859 0.000134634 DU -0.553841 0.0502424 DUDX -2442.72 -15.4284 691.455 PRESSURE: 2575 -4472.4 -104.579 -56.06 -104.579 -4472.62 4.12745 -56.06 4.12745 -4164.89 GPRESSURE: 2575 -4451.92 -105.886 -53.8577 -105.434 -4455.23 5.08555 -60.4056 9.38208 -4149.84 ENERGY: 2575 2586.8301 3607.8055 5561.3120 9.5093 -90696.4759 2260.8839 0.0000 0.0000 0.0000 -76670.1351 0.0000 -76670.1351 -76670.1351 0.0000 -4369.9690 -4352.3293 329585.6008 -4369.9690 -4352.3293 LINE MINIMIZER BRACKET: DX 0.000462859 1.34634e-05 DU -0.553841 0.00301323 DUDX -2442.72 -15.4284 55.2488 PRESSURE: 2576 -4472.26 -104.572 -56.1003 -104.572 -4472.5 4.06427 -56.1003 4.06427 -4164.79 GPRESSURE: 2576 -4451.93 -105.872 -53.8741 -105.399 -4455.26 5.02792 -60.4276 9.338 -4149.88 ENERGY: 2576 2586.7902 3607.7976 5561.3131 9.5077 -90696.4217 2260.8755 0.0000 0.0000 0.0000 -76670.1376 0.0000 -76670.1376 -76670.1376 0.0000 -4369.8529 -4352.3555 329585.6008 -4369.8529 -4352.3555 LINE MINIMIZER BRACKET: DX 0.000462859 1.34634e-06 DU -0.553841 0.000505502 DUDX -2442.72 -15.4284 -8.35333 PRESSURE: 2577 -4472.25 -104.571 -56.103 -104.571 -4472.49 4.0574 -56.103 4.0574 -4164.78 GPRESSURE: 2577 -4451.93 -105.87 -53.8743 -105.395 -4455.26 5.02159 -60.4282 9.3332 -4149.88 ENERGY: 2577 2586.7858 3607.7967 5561.3132 9.5075 -90696.4160 2260.8746 0.0000 0.0000 0.0000 -76670.1381 0.0000 -76670.1381 -76670.1381 0.0000 -4369.8404 -4352.3587 329585.6008 -4369.8404 -4352.3587 LINE MINIMIZER REDUCING GRADIENT FROM 4491.19 TO 4.49119 PRESSURE: 2578 -4469.16 -105.868 -56.5962 -105.868 -4468.2 4.5654 -56.5962 4.5654 -4158.75 GPRESSURE: 2578 -4453.19 -107.577 -55.1541 -107.389 -4455.25 3.10444 -61.2155 7.10507 -4148.38 ENERGY: 2578 2585.1968 3607.4131 5561.3018 9.4153 -90696.9302 2261.3434 0.0000 0.0000 0.0000 -76672.2597 0.0000 -76672.2597 -76672.2597 0.0000 -4365.3730 -4352.2752 329585.6008 -4365.3730 -4352.2752 PRESSURE: 2579 -4467.21 -107.135 -57.0692 -107.135 -4465.21 5.09117 -57.0692 5.09117 -4153.83 GPRESSURE: 2579 -4454.57 -109.275 -56.4048 -109.385 -4455.49 1.21141 -61.9731 4.89582 -4147.06 ENERGY: 2579 2584.7438 3607.3890 5561.3083 9.3392 -90697.5437 2261.8867 0.0000 0.0000 0.0000 -76672.8768 0.0000 -76672.8768 -76672.8768 0.0000 -4362.0840 -4352.3725 329585.6008 -4362.0840 -4352.3725 PRESSURE: 2580 -4466.58 -109.539 -58.1577 -109.539 -4462.47 6.09104 -58.1577 6.09104 -4146.99 GPRESSURE: 2580 -4457.56 -112.621 -59.0519 -113.319 -4456.03 -2.61309 -63.613 0.456465 -4144.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 2587.2463 3608.4207 5561.3751 9.2356 -90698.7659 2263.2048 0.0000 0.0000 0.0000 -76669.2833 0.0000 -76669.2833 -76669.2833 0.0000 -4358.6795 -4352.7290 329585.6008 -4358.6795 -4352.7290 LINE MINIMIZER BRACKET: DX 0.000656655 0.00131331 DU -0.617061 3.5935 DUDX -2105.44 283.899 5079.36 PRESSURE: 2581 -4467.42 -107.009 -56.9955 -107.009 -4465.49 5.04638 -56.9955 5.04638 -4154.34 GPRESSURE: 2581 -4454.44 -109.097 -56.2419 -109.174 -4455.45 1.44662 -61.868 5.16711 -4147.21 ENERGY: 2581 2584.7381 3607.3733 5561.3066 9.3472 -90697.4779 2261.8198 0.0000 0.0000 0.0000 -76672.8929 0.0000 -76672.8929 -76672.8929 0.0000 -4362.4175 -4352.3634 329585.6008 -4362.4175 -4352.3634 LINE MINIMIZER BRACKET: DX 0.000580477 7.61783e-05 DU -0.63312 0.016059 DUDX -2105.44 6.52321 283.899 PRESSURE: 2582 -4467.56 -106.885 -56.9467 -106.885 -4465.73 4.99947 -56.9467 4.99947 -4154.76 GPRESSURE: 2582 -4454.31 -108.935 -56.1242 -108.986 -4455.43 1.61144 -61.7944 5.36256 -4147.33 ENERGY: 2582 2584.7441 3607.3647 5561.3055 9.3535 -90697.4267 2261.7695 0.0000 0.0000 0.0000 -76672.8896 0.0000 -76672.8896 -76672.8896 0.0000 -4362.6800 -4352.3570 329585.6008 -4362.6800 -4352.3570 LINE MINIMIZER BRACKET: DX 5.80477e-05 7.61783e-05 DU -0.00325982 0.016059 DUDX -204.827 6.52321 283.899 PRESSURE: 2583 -4467.44 -106.997 -56.987 -106.997 -4465.51 5.03525 -56.987 5.03525 -4154.39 GPRESSURE: 2583 -4454.43 -109.082 -56.2264 -109.156 -4455.44 1.45676 -61.8576 5.18007 -4147.22 ENERGY: 2583 2584.7383 3607.3723 5561.3065 9.3478 -90697.4743 2261.8147 0.0000 0.0000 0.0000 -76672.8946 0.0000 -76672.8946 -76672.8946 0.0000 -4362.4451 -4352.3643 329585.6008 -4362.4451 -4352.3643 LINE MINIMIZER BRACKET: DX 5.22429e-05 5.80477e-06 DU -0.00505161 0.00179179 DUDX -204.827 -14.595 6.52321 PRESSURE: 2584 -4467.43 -106.998 -56.9887 -106.998 -4465.51 5.03567 -56.9887 5.03567 -4154.38 GPRESSURE: 2584 -4454.43 -109.083 -56.229 -109.158 -4455.44 1.45502 -61.8595 5.17809 -4147.22 ENERGY: 2584 2584.7383 3607.3724 5561.3065 9.3478 -90697.4736 2261.8152 0.0000 0.0000 0.0000 -76672.8935 0.0000 -76672.8935 -76672.8935 0.0000 -4362.4412 -4352.3631 329585.6008 -4362.4412 -4352.3631 LINE MINIMIZER BRACKET: DX 5.22429e-05 5.80477e-07 DU -0.00505161 0.0011942 DUDX -204.827 -14.595 -12.4841 PRESSURE: 2585 -4467.44 -106.997 -56.987 -106.997 -4465.51 5.03525 -56.987 5.03525 -4154.39 GPRESSURE: 2585 -4454.43 -109.082 -56.2264 -109.156 -4455.44 1.45676 -61.8576 5.18007 -4147.22 ENERGY: 2585 2584.7383 3607.3723 5561.3065 9.3478 -90697.4743 2261.8147 0.0000 0.0000 0.0000 -76672.8946 0.0000 -76672.8946 -76672.8946 0.0000 -4362.4451 -4352.3643 329585.6008 -4362.4451 -4352.3643 LINE MINIMIZER REDUCING GRADIENT FROM 4367.87 TO 4.36787 PRESSURE: 2586 -4458.7 -107.481 -57.4958 -107.481 -4458.69 5.40999 -57.4958 5.40999 -4158.46 GPRESSURE: 2586 -4452.75 -108.629 -55.4864 -109.266 -4454.19 2.72462 -61.3962 5.67981 -4155.58 ENERGY: 2586 2583.6868 3607.6944 5561.2734 9.2303 -90699.0611 2262.2411 0.0000 0.0000 0.0000 -76674.9351 0.0000 -76674.9351 -76674.9351 0.0000 -4358.6163 -4354.1715 329585.6008 -4358.6163 -4354.1715 PRESSURE: 2587 -4451.06 -107.933 -57.9901 -107.933 -4452.9 5.7673 -57.9901 5.7673 -4163.54 GPRESSURE: 2587 -4451.22 -108.168 -54.726 -109.376 -4452.97 4.00135 -60.9144 6.1854 -4164.02 ENERGY: 2587 2583.7294 3608.4034 5561.2579 9.1418 -90700.6590 2262.7377 0.0000 0.0000 0.0000 -76675.3889 0.0000 -76675.3889 -76675.3889 0.0000 -4355.8328 -4356.0682 329585.6008 -4355.8328 -4356.0682 PRESSURE: 2588 -4439 -108.8 -58.873 -108.8 -4444.96 6.35135 -58.873 6.35135 -4176.94 GPRESSURE: 2588 -4448.48 -107.296 -53.0787 -109.657 -4451.17 6.47855 -59.8248 7.13393 -4181.44 ENERGY: 2588 2587.0931 3610.9850 5561.2788 9.0522 -90704.0887 2263.9490 0.0000 0.0000 0.0000 -76671.7305 0.0000 -76671.7305 -76671.7305 0.0000 -4353.6307 -4360.3648 329585.6008 -4353.6307 -4360.3648 LINE MINIMIZER BRACKET: DX 0.00065421 0.00130842 DU -0.453718 3.6584 DUDX -1979.07 411.579 5202.56 PRESSURE: 2589 -4452.41 -107.855 -57.8808 -107.855 -4453.91 5.70519 -57.8808 5.70519 -4162.56 GPRESSURE: 2589 -4451.5 -108.258 -54.8512 -109.36 -4453.2 3.76686 -60.9881 6.09268 -4162.48 ENERGY: 2589 2583.6386 3608.2420 5561.2595 9.1561 -90700.3770 2262.6398 0.0000 0.0000 0.0000 -76675.4411 0.0000 -76675.4411 -76675.4411 0.0000 -4356.2914 -4355.7258 329585.6008 -4356.2914 -4355.7258 LINE MINIMIZER BRACKET: DX 0.000532386 0.000121824 DU -0.505948 0.0522296 DUDX -1979.07 -33.7474 411.579 PRESSURE: 2590 -4452.27 -107.863 -57.8933 -107.863 -4453.81 5.71098 -57.8933 5.71098 -4162.66 GPRESSURE: 2590 -4451.47 -108.249 -54.8402 -109.361 -4453.17 3.79004 -60.9824 6.10186 -4162.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 2583.6460 3608.2575 5561.2593 9.1546 -90700.4072 2262.6495 0.0000 0.0000 0.0000 -76675.4403 0.0000 -76675.4403 -76675.4403 0.0000 -4356.2461 -4355.7623 329585.6008 -4356.2461 -4355.7623 LINE MINIMIZER BRACKET: DX 0.000532386 1.21824e-05 DU -0.505948 0.000818066 DUDX -1979.07 -33.7474 10.756 PRESSURE: 2591 -4452.38 -107.857 -57.8825 -107.857 -4453.89 5.70825 -57.8825 5.70825 -4162.57 GPRESSURE: 2591 -4451.49 -108.257 -54.849 -109.361 -4453.19 3.77282 -60.987 6.09648 -4162.51 ENERGY: 2591 2583.6398 3608.2446 5561.2594 9.1559 -90700.3822 2262.6414 0.0000 0.0000 0.0000 -76675.4412 0.0000 -76675.4412 -76675.4412 0.0000 -4356.2839 -4355.7321 329585.6008 -4356.2839 -4355.7321 LINE MINIMIZER BRACKET: DX 2.03731e-06 1.01451e-05 DU -6.11365e-05 0.000879202 DUDX -33.7474 -26.299 10.756 PRESSURE: 2592 -4452.37 -107.857 -57.8839 -107.857 -4453.88 5.70732 -57.8839 5.70732 -4162.58 GPRESSURE: 2592 -4451.49 -108.255 -54.8481 -109.36 -4453.19 3.77364 -60.9867 6.09584 -4162.52 ENERGY: 2592 2583.6405 3608.2461 5561.2594 9.1557 -90700.3840 2262.6424 0.0000 0.0000 0.0000 -76675.4400 0.0000 -76675.4400 -76675.4400 0.0000 -4356.2782 -4355.7343 329585.6008 -4356.2782 -4355.7343 LINE MINIMIZER BRACKET: DX 2.03731e-06 1.18096e-06 DU -6.11365e-05 0.00120185 DUDX -33.7474 -26.299 -21.9911 PRESSURE: 2593 -4452.38 -107.857 -57.8825 -107.857 -4453.89 5.70825 -57.8825 5.70825 -4162.57 GPRESSURE: 2593 -4451.49 -108.257 -54.849 -109.361 -4453.19 3.77282 -60.987 6.09648 -4162.51 ENERGY: 2593 2583.6398 3608.2446 5561.2594 9.1559 -90700.3822 2262.6414 0.0000 0.0000 0.0000 -76675.4412 0.0000 -76675.4412 -76675.4412 0.0000 -4356.2839 -4355.7321 329585.6008 -4356.2839 -4355.7321 LINE MINIMIZER REDUCING GRADIENT FROM 4365.45 TO 4.36545 PRESSURE: 2594 -4451.32 -107.411 -58.3948 -107.411 -4450.55 4.01155 -58.3948 4.01155 -4154.42 GPRESSURE: 2594 -4452.01 -107.252 -54.2599 -109.255 -4450.82 4.02173 -60.1301 5.25459 -4154.93 ENERGY: 2594 2584.1197 3609.4681 5561.2101 9.1004 -90704.2318 2262.9094 0.0000 0.0000 0.0000 -76677.4241 0.0000 -76677.4241 -76677.4241 0.0000 -4352.0953 -4352.5849 329585.6008 -4352.0953 -4352.5849 PRESSURE: 2595 -4451.32 -107.033 -58.8228 -107.033 -4448.3 2.1987 -58.8228 2.1987 -4147.34 GPRESSURE: 2595 -4452.66 -106.348 -53.5794 -109.25 -4448.57 4.17656 -59.1895 4.31147 -4147.53 ENERGY: 2595 2585.8129 3611.0601 5561.1780 9.0625 -90708.1213 2263.2461 0.0000 0.0000 0.0000 -76677.7617 0.0000 -76677.7617 -76677.7617 0.0000 -4348.9896 -4349.5881 329585.6008 -4348.9896 -4349.5881 PRESSURE: 2596 -4454.67 -106.289 -59.6685 -106.289 -4446.98 -1.63266 -59.6685 -1.63266 -4136.35 GPRESSURE: 2596 -4454.46 -104.621 -52.1881 -109.365 -4444.35 4.32319 -57.268 2.27883 -4133.21 ENERGY: 2596 2592.8425 3615.3485 5561.1653 9.0382 -90716.0024 2264.1332 0.0000 0.0000 0.0000 -76673.4748 0.0000 -76673.4748 -76673.4748 0.0000 -4345.9990 -4344.0084 329585.6008 -4345.9990 -4344.0084 LINE MINIMIZER BRACKET: DX 0.000646522 0.00129304 DU -0.33764 4.28694 DUDX -1811.17 745.887 5874.68 PRESSURE: 2597 -4451.21 -107.144 -58.676 -107.144 -4448.87 2.75656 -58.676 2.75656 -4149.35 GPRESSURE: 2597 -4452.45 -106.611 -53.7584 -109.248 -4449.24 4.15271 -59.4451 4.61399 -4149.73 ENERGY: 2597 2585.1890 3610.5537 5561.1856 9.0719 -90706.9892 2263.1398 0.0000 0.0000 0.0000 -76677.8492 0.0000 -76677.8492 -76677.8492 0.0000 -4349.8093 -4350.4745 329585.6008 -4349.8093 -4350.4745 LINE MINIMIZER BRACKET: DX 0.000456386 0.000190136 DU -0.425096 0.0874561 DUDX -1811.17 -6.43332 745.887 PRESSURE: 2598 -4451.23 -107.141 -58.6749 -107.141 -4448.81 2.71215 -58.6749 2.71215 -4149.12 GPRESSURE: 2598 -4452.48 -106.593 -53.7258 -109.256 -4449.17 4.16618 -59.4038 4.59448 -4149.49 ENERGY: 2598 2585.2467 3610.6029 5561.1848 9.0709 -90707.0987 2263.1502 0.0000 0.0000 0.0000 -76677.8433 0.0000 -76677.8433 -76677.8433 0.0000 -4349.7189 -4350.3812 329585.6008 -4349.7189 -4350.3812 LINE MINIMIZER BRACKET: DX 0.000456386 1.90136e-05 DU -0.425096 0.00587167 DUDX -1811.17 -6.43332 68.7699 PRESSURE: 2599 -4451.21 -107.141 -58.6731 -107.141 -4448.87 2.75411 -58.6731 2.75411 -4149.32 GPRESSURE: 2599 -4452.46 -106.606 -53.7525 -109.246 -4449.24 4.15604 -59.4383 4.61428 -4149.7 ENERGY: 2599 2585.1947 3610.5586 5561.1855 9.0718 -90707.0010 2263.1409 0.0000 0.0000 0.0000 -76677.8495 0.0000 -76677.8495 -76677.8495 0.0000 -4349.8012 -4350.4659 329585.6008 -4349.8012 -4350.4659 LINE MINIMIZER BRACKET: DX 1.90136e-06 1.71122e-05 DU -0.000358045 0.00622972 DUDX -6.43332 1.10258 68.7699 LINE MINIMIZER REDUCING GRADIENT FROM 5590.57 TO 5.59057 PRESSURE: 2600 -4450.13 -107.904 -57.9409 -107.904 -4450.32 4.02697 -57.9409 4.02697 -4150.67 GPRESSURE: 2600 -4450.69 -107.744 -53.6338 -110.86 -4450.78 5.7377 -58.344 4.79332 -4149.5 TIMING: 2600 CPU: 1034.5, 0.383195/step Wall: 1034.5, 0.383195/step, 0.14902 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600 2585.0447 3611.6533 5561.1150 9.1024 -90710.9148 2263.7223 0.0000 0.0000 0.0000 -76680.2772 0.0000 -76680.2772 -76680.2772 0.0000 -4350.3730 -4350.3200 329585.6008 -4350.3730 -4350.3200 PRESSURE: 2601 -4450.24 -108.65 -57.2014 -108.65 -4453.08 5.26639 -57.2014 5.26639 -4153.31 GPRESSURE: 2601 -4448.9 -108.905 -53.4944 -112.496 -4452.41 7.30057 -57.2309 4.94696 -4149.44 ENERGY: 2601 2585.9309 3613.0837 5561.0594 9.1391 -90714.8518 2264.3890 0.0000 0.0000 0.0000 -76681.2496 0.0000 -76681.2496 -76681.2496 0.0000 -4352.2091 -4350.2507 329585.6008 -4352.2091 -4350.2507 PRESSURE: 2602 -4454.52 -110.167 -55.8432 -110.167 -4462.49 7.81434 -55.8432 7.81434 -4162.48 GPRESSURE: 2602 -4445.83 -111.353 -53.2815 -115.936 -4455.85 10.5539 -55.0733 5.3747 -4149.81 ENERGY: 2602 2590.8212 3616.9520 5560.9935 9.2311 -90722.9364 2265.9906 0.0000 0.0000 0.0000 -76678.9480 0.0000 -76678.9480 -76678.9480 0.0000 -4359.8311 -4350.4958 329585.6008 -4359.8311 -4350.4958 LINE MINIMIZER BRACKET: DX 0.000564048 0.0011281 DU -0.972479 2.30163 DUDX -3050.42 -501.214 4631.92 PRESSURE: 2603 -4450.39 -108.805 -57.0947 -108.805 -4453.8 5.51932 -57.0947 5.51932 -4154.01 GPRESSURE: 2603 -4448.54 -109.146 -53.5057 -112.833 -4452.75 7.61914 -57.046 4.98236 -4149.47 ENERGY: 2603 2586.2327 3613.4100 5561.0501 9.1472 -90715.6463 2264.5329 0.0000 0.0000 0.0000 -76681.2734 0.0000 -76681.2734 -76681.2734 0.0000 -4352.7329 -4350.2516 329585.6008 -4352.7329 -4350.2516 LINE MINIMIZER BRACKET: DX 0.00011281 0.00101529 DU -0.0237212 2.32535 DUDX -501.214 9.92224 4631.92 PRESSURE: 2604 -4450.36 -108.79 -57.1084 -108.79 -4453.73 5.49243 -57.1084 5.49243 -4153.93 GPRESSURE: 2604 -4448.56 -109.123 -53.5073 -112.801 -4452.72 7.58528 -57.0677 4.97772 -4149.46 ENERGY: 2604 2586.2006 3613.3768 5561.0510 9.1464 -90715.5605 2264.5183 0.0000 0.0000 0.0000 -76681.2673 0.0000 -76681.2673 -76681.2673 0.0000 -4352.6708 -4350.2441 329585.6008 -4352.6708 -4350.2441 LINE MINIMIZER BRACKET: DX 1.1281e-05 0.00101529 DU -0.00604185 2.32535 DUDX -41.1687 9.92224 4631.92 PRESSURE: 2605 -4450.4 -108.804 -57.0946 -108.804 -4453.79 5.51429 -57.0946 5.51429 -4154.01 GPRESSURE: 2605 -4448.55 -109.144 -53.5042 -112.831 -4452.74 7.61333 -57.0469 4.97927 -4149.47 ENERGY: 2605 2586.2295 3613.4067 5561.0502 9.1471 -90715.6409 2264.5314 0.0000 0.0000 0.0000 -76681.2759 0.0000 -76681.2759 -76681.2759 0.0000 -4352.7303 -4350.2544 329585.6008 -4352.7303 -4350.2544 LINE MINIMIZER BRACKET: DX 1.01529e-05 1.1281e-06 DU -0.00861859 0.00257674 DUDX -41.1687 4.87647 9.92224 LINE MINIMIZER REDUCING GRADIENT FROM 5584.96 TO 5.58496 PRESSURE: 2606 -4443.46 -107.948 -57.8248 -107.948 -4442.32 3.88166 -57.8248 3.88166 -4149.62 GPRESSURE: 2606 -4446.04 -107.381 -56.0245 -111.602 -4444.91 5.82743 -58.4095 2.74023 -4149.56 ENERGY: 2606 2584.4227 3613.0454 5560.9083 9.2341 -90716.3102 2265.1003 0.0000 0.0000 0.0000 -76683.5994 0.0000 -76683.5994 -76683.5994 0.0000 -4345.1309 -4346.8360 329585.6008 -4345.1309 -4346.8360 PRESSURE: 2607 -4437.65 -107.018 -58.609 -107.018 -4432.27 2.16776 -58.609 2.16776 -4146.57 GPRESSURE: 2607 -4443.5 -105.565 -58.5854 -110.331 -4437.26 3.98666 -59.7956 0.444858 -4149.83 ENERGY: 2607 2583.8256 3613.0353 5560.7872 9.3422 -90717.0183 2265.7595 0.0000 0.0000 0.0000 -76684.2686 0.0000 -76684.2686 -76684.2686 0.0000 -4338.8317 -4343.5288 329585.6008 -4338.8317 -4343.5288 PRESSURE: 2608 -4429.83 -105.161 -60.3287 -105.161 -4416.32 -1.6375 -60.3287 -1.6375 -4144.16 GPRESSURE: 2608 -4438.68 -102.024 -63.8124 -107.876 -4422.35 -0.000857016 -62.6518 -4.4399 -4150.6 ENERGY: 2608 2586.2648 3614.0704 5560.6068 9.6222 -90718.5364 2267.3627 0.0000 0.0000 0.0000 -76680.6094 0.0000 -76680.6094 -76680.6094 0.0000 -4330.1037 -4337.2101 329585.6008 -4330.1037 -4337.2101 LINE MINIMIZER BRACKET: DX 0.000561916 0.00112383 DU -0.669175 3.65924 DUDX -2657.11 277.65 6179.85 PRESSURE: 2609 -4438.17 -107.117 -58.5388 -107.117 -4433.22 2.3608 -58.5388 2.3608 -4146.8 GPRESSURE: 2609 -4443.74 -105.752 -58.338 -110.462 -4438.02 4.19106 -59.6671 0.695909 -4149.79 ENERGY: 2609 2583.8308 3613.0205 5560.7984 9.3304 -90716.9399 2265.6894 0.0000 0.0000 0.0000 -76684.2704 0.0000 -76684.2704 -76684.2704 0.0000 -4339.3963 -4343.8481 329585.6008 -4339.3963 -4343.8481 LINE MINIMIZER BRACKET: DX 0.000505725 5.61916e-05 DU -0.670918 0.00174285 DUDX -2657.11 -16.2768 277.65 PRESSURE: 2610 -4438.09 -107.098 -58.5418 -107.098 -4433.06 2.33132 -58.5418 2.33132 -4146.77 GPRESSURE: 2610 -4443.71 -105.717 -58.3715 -110.437 -4437.9 4.15918 -59.6804 0.656224 -4149.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 2583.8290 3613.0228 5560.7964 9.3324 -90716.9629 2265.7014 0.0000 0.0000 0.0000 -76684.2807 0.0000 -76684.2807 -76684.2807 0.0000 -4339.3094 -4343.8047 329585.6008 -4339.3094 -4343.8047 LINE MINIMIZER BRACKET: DX 9.66975e-06 4.65219e-05 DU -0.010393 0.0121358 DUDX -16.2768 34.2906 277.65 PRESSURE: 2611 -4438.09 -107.096 -58.5435 -107.096 -4433.08 2.33265 -58.5435 2.33265 -4146.77 GPRESSURE: 2611 -4443.71 -105.717 -58.37 -110.436 -4437.91 4.16071 -59.681 0.658438 -4149.8 ENERGY: 2611 2583.8292 3613.0225 5560.7966 9.3322 -90716.9580 2265.7002 0.0000 0.0000 0.0000 -76684.2772 0.0000 -76684.2772 -76684.2772 0.0000 -4339.3150 -4343.8059 329585.6008 -4339.3150 -4343.8059 LINE MINIMIZER BRACKET: DX 9.66975e-07 4.65219e-05 DU -0.00355334 0.0121358 DUDX 29.2303 34.2906 277.65 PRESSURE: 2612 -4438.09 -107.098 -58.5418 -107.098 -4433.06 2.33132 -58.5418 2.33132 -4146.77 GPRESSURE: 2612 -4443.71 -105.717 -58.3715 -110.437 -4437.9 4.15918 -59.6804 0.656224 -4149.81 ENERGY: 2612 2583.8290 3613.0228 5560.7964 9.3324 -90716.9629 2265.7014 0.0000 0.0000 0.0000 -76684.2807 0.0000 -76684.2807 -76684.2807 0.0000 -4339.3094 -4343.8047 329585.6008 -4339.3094 -4343.8047 LINE MINIMIZER REDUCING GRADIENT FROM 4169.03 TO 4.16903 PRESSURE: 2613 -4434.6 -107.182 -56.5501 -107.182 -4433.47 1.59557 -56.5501 1.59557 -4138.68 GPRESSURE: 2613 -4443.45 -104.589 -56.6793 -110.07 -4440.94 4.25343 -57.247 0.989435 -4143.94 ENERGY: 2613 2582.6731 3612.0626 5560.6811 9.3914 -90717.2126 2266.2090 0.0000 0.0000 0.0000 -76686.1954 0.0000 -76686.1954 -76686.1954 0.0000 -4335.5800 -4342.7782 329585.6008 -4335.5800 -4342.7782 PRESSURE: 2614 -4432.19 -107.402 -54.5679 -107.402 -4434.95 0.862404 -54.5679 0.862404 -4131.67 GPRESSURE: 2614 -4443.41 -103.625 -54.9898 -109.864 -4444.14 4.35905 -54.8123 1.34156 -4138.35 ENERGY: 2614 2582.5666 3611.4011 5560.5816 9.4666 -90717.5841 2266.7821 0.0000 0.0000 0.0000 -76686.7862 0.0000 -76686.7862 -76686.7862 0.0000 -4332.9397 -4341.9674 329585.6008 -4332.9397 -4341.9674 PRESSURE: 2615 -4430.12 -107.595 -50.7417 -107.595 -4440.72 -0.556145 -50.7417 -0.556145 -4120.33 GPRESSURE: 2615 -4443.44 -101.531 -51.7136 -109.28 -4450.6 4.64934 -50.0479 2.14197 -4127.32 ENERGY: 2615 2585.5015 3610.9745 5560.4304 9.6658 -90718.2441 2268.1348 0.0000 0.0000 0.0000 -76683.5371 0.0000 -76683.5371 -76683.5371 0.0000 -4330.3916 -4340.4561 329585.6008 -4330.3916 -4340.4561 LINE MINIMIZER BRACKET: DX 0.000640744 0.00128149 DU -0.590809 3.24915 DUDX -1972.45 226.537 4639.95 PRESSURE: 2616 -4432.36 -107.387 -54.7668 -107.387 -4434.76 0.942558 -54.7668 0.942558 -4132.32 GPRESSURE: 2616 -4443.39 -103.728 -55.162 -109.892 -4443.82 4.35372 -55.0569 1.31262 -4138.88 ENERGY: 2616 2582.5300 3611.4538 5560.5908 9.4583 -90717.5351 2266.7218 0.0000 0.0000 0.0000 -76686.7804 0.0000 -76686.7804 -76686.7804 0.0000 -4333.1472 -4342.0307 329585.6008 -4333.1472 -4342.0307 LINE MINIMIZER BRACKET: DX 6.40744e-05 0.00128149 DU -0.00585958 3.24915 DUDX 6.43808 226.537 4639.95 PRESSURE: 2617 -4432.19 -107.402 -54.5679 -107.402 -4434.95 0.862404 -54.5679 0.862404 -4131.67 GPRESSURE: 2617 -4443.41 -103.625 -54.9898 -109.864 -4444.14 4.35905 -54.8123 1.34156 -4138.35 ENERGY: 2617 2582.5666 3611.4011 5560.5816 9.4666 -90717.5841 2266.7821 0.0000 0.0000 0.0000 -76686.7862 0.0000 -76686.7862 -76686.7862 0.0000 -4332.9397 -4341.9674 329585.6008 -4332.9397 -4341.9674 LINE MINIMIZER REDUCING GRADIENT FROM 5821.76 TO 5.82176 PRESSURE: 2618 -4437.86 -106.907 -55.7611 -106.907 -4436.59 0.896951 -55.7611 0.896951 -4142.02 GPRESSURE: 2618 -4443.71 -103.784 -56.1333 -109.762 -4441.06 4.74629 -55.1716 1.69585 -4143.54 ENERGY: 2618 2583.0653 3610.5022 5560.5162 9.5036 -90720.3240 2267.8280 0.0000 0.0000 0.0000 -76688.9087 0.0000 -76688.9087 -76688.9087 0.0000 -4338.8250 -4342.7687 329585.6008 -4338.8250 -4342.7687 PRESSURE: 2619 -4444.88 -106.482 -56.9798 -106.482 -4439.77 0.929947 -56.9798 0.929947 -4153.66 GPRESSURE: 2619 -4444.13 -104.062 -57.2749 -109.783 -4438.21 5.1577 -55.5299 2.07344 -4148.86 ENERGY: 2619 2584.7508 3610.0157 5560.4703 9.5564 -90723.1363 2268.9670 0.0000 0.0000 0.0000 -76689.3761 0.0000 -76689.3761 -76689.3761 0.0000 -4346.0997 -4343.7319 329585.6008 -4346.0997 -4343.7319 PRESSURE: 2620 -4463.26 -105.413 -59.4799 -105.413 -4450.51 0.745188 -59.4799 0.745188 -4181.04 GPRESSURE: 2620 -4445.66 -104.548 -59.5479 -109.745 -4432.98 5.78958 -56.2174 2.64788 -4160.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 2591.6971 3610.2825 5560.4377 9.7101 -90729.0938 2271.5441 0.0000 0.0000 0.0000 -76685.4223 0.0000 -76685.4223 -76685.4223 0.0000 -4364.9338 -4346.2427 329585.6008 -4364.9338 -4346.2427 LINE MINIMIZER BRACKET: DX 0.000522209 0.00104442 DU -0.467349 3.95377 DUDX -2630.62 575.337 7048.78 PRESSURE: 2621 -4443.42 -106.557 -56.744 -106.557 -4439.05 0.935636 -56.744 0.935636 -4151.28 GPRESSURE: 2621 -4444.05 -103.995 -57.0588 -109.768 -4438.78 5.08696 -55.4639 2.01265 -4147.81 ENERGY: 2621 2584.3275 3610.0784 5560.4777 9.5448 -90722.5944 2268.7366 0.0000 0.0000 0.0000 -76689.4293 0.0000 -76689.4293 -76689.4293 0.0000 -4344.5838 -4343.5472 329585.6008 -4344.5838 -4343.5472 LINE MINIMIZER BRACKET: DX 0.000420036 0.000102173 DU -0.520627 0.0532785 DUDX -2630.62 -53.3171 575.337 PRESSURE: 2622 -4443.55 -106.546 -56.7722 -106.546 -4439.13 0.934248 -56.7722 0.934248 -4151.51 GPRESSURE: 2622 -4444.05 -103.998 -57.0857 -109.767 -4438.73 5.09337 -55.4752 2.01731 -4147.91 ENERGY: 2622 2584.3678 3610.0714 5560.4770 9.5460 -90722.6478 2268.7595 0.0000 0.0000 0.0000 -76689.4262 0.0000 -76689.4262 -76689.4262 0.0000 -4344.7323 -4343.5649 329585.6008 -4344.7323 -4343.5649 LINE MINIMIZER BRACKET: DX 0.000420036 1.02173e-05 DU -0.520627 0.00312652 DUDX -2630.62 -53.3171 9.46627 PRESSURE: 2623 -4443.43 -106.556 -56.7508 -106.556 -4439.06 0.932975 -56.7508 0.932975 -4151.3 GPRESSURE: 2623 -4444.05 -103.995 -57.0655 -109.768 -4438.77 5.08516 -55.469 2.01034 -4147.81 ENERGY: 2623 2584.3315 3610.0777 5560.4777 9.5449 -90722.5958 2268.7389 0.0000 0.0000 0.0000 -76689.4251 0.0000 -76689.4251 -76689.4251 0.0000 -4344.5940 -4343.5443 329585.6008 -4344.5940 -4343.5443 LINE MINIMIZER BRACKET: DX 0.000420036 1.02173e-06 DU -0.520627 0.00425721 DUDX -2630.62 -53.3171 -47.0513 PRESSURE: 2624 -4443.42 -106.557 -56.744 -106.557 -4439.05 0.935636 -56.744 0.935636 -4151.28 GPRESSURE: 2624 -4444.05 -103.995 -57.0588 -109.768 -4438.78 5.08696 -55.4639 2.01265 -4147.81 ENERGY: 2624 2584.3275 3610.0784 5560.4777 9.5448 -90722.5944 2268.7366 0.0000 0.0000 0.0000 -76689.4293 0.0000 -76689.4293 -76689.4293 0.0000 -4344.5838 -4343.5472 329585.6008 -4344.5838 -4343.5472 LINE MINIMIZER REDUCING GRADIENT FROM 5070.54 TO 5.07054 PRESSURE: 2625 -4456.63 -104.382 -57.194 -104.382 -4447.89 0.828523 -57.194 0.828523 -4155.6 GPRESSURE: 2625 -4447.43 -103.083 -58.0741 -108.026 -4439.74 4.35022 -56.2197 0.667065 -4148.9 ENERGY: 2625 2585.9504 3609.2518 5560.4765 9.4677 -90726.6956 2269.9719 0.0000 0.0000 0.0000 -76691.5774 0.0000 -76691.5774 -76691.5774 0.0000 -4353.3720 -4345.3546 329585.6008 -4353.3720 -4345.3546 PRESSURE: 2626 -4471.02 -102.255 -57.7092 -102.255 -4458.01 0.572175 -57.7092 0.572175 -4161.09 GPRESSURE: 2626 -4450.96 -102.244 -59.1336 -106.353 -4440.86 3.47031 -57.0162 -0.828435 -4150.15 ENERGY: 2626 2588.6089 3608.7962 5560.4895 9.4013 -90730.8995 2271.2874 0.0000 0.0000 0.0000 -76692.3163 0.0000 -76692.3163 -76692.3163 0.0000 -4363.3736 -4347.3220 329585.6008 -4363.3736 -4347.3220 PRESSURE: 2627 -4503.2 -97.9115 -58.8876 -97.9115 -4481.99 0.111269 -58.8876 0.111269 -4175.33 GPRESSURE: 2627 -4458.31 -100.514 -61.3285 -102.976 -4443.47 1.77233 -58.7012 -3.73992 -4152.91 ENERGY: 2627 2597.0485 3608.9992 5560.5581 9.3007 -90739.4756 2274.1742 0.0000 0.0000 0.0000 -76689.3949 0.0000 -76689.3949 -76689.3949 0.0000 -4386.8408 -4351.5650 329585.6008 -4386.8408 -4351.5650 LINE MINIMIZER BRACKET: DX 0.000576122 0.00115224 DU -0.738888 2.92132 DUDX -2529.03 24.4508 5176.37 PRESSURE: 2628 -4469.52 -102.458 -57.6434 -102.458 -4456.93 0.591335 -57.6434 0.591335 -4160.49 GPRESSURE: 2628 -4450.59 -102.316 -59.0141 -106.51 -4440.73 3.55258 -56.9226 -0.684941 -4150.03 ENERGY: 2628 2588.2964 3608.8250 5560.4875 9.4074 -90730.4713 2271.1522 0.0000 0.0000 0.0000 -76692.3027 0.0000 -76692.3027 -76692.3027 0.0000 -4362.3152 -4347.1143 329585.6008 -4362.3152 -4347.1143 LINE MINIMIZER BRACKET: DX 5.76122e-05 0.00115224 DU -0.0135101 2.92132 DUDX -231.469 24.4508 5176.37 PRESSURE: 2629 -4470.87 -102.278 -57.7105 -102.278 -4457.91 0.575683 -57.7105 0.575683 -4161.03 GPRESSURE: 2629 -4450.92 -102.254 -59.1293 -106.371 -4440.85 3.47995 -57.0147 -0.812691 -4150.14 ENERGY: 2629 2588.5772 3608.7989 5560.4893 9.4019 -90730.8593 2271.2739 0.0000 0.0000 0.0000 -76692.3181 0.0000 -76692.3181 -76692.3181 0.0000 -4363.2703 -4347.3042 329585.6008 -4363.2703 -4347.3042 LINE MINIMIZER BRACKET: DX 5.18509e-05 5.76122e-06 DU -0.0153857 0.00187565 DUDX -231.469 -1.14257 24.4508 LINE MINIMIZER REDUCING GRADIENT FROM 3949.65 TO 3.94965 PRESSURE: 2630 -4465.44 -101.816 -59.1997 -101.816 -4456.53 0.72122 -59.1997 0.72122 -4154.47 GPRESSURE: 2630 -4446.64 -101.145 -60.7662 -105.428 -4442.69 3.22614 -58.7456 0.237854 -4144.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 2587.5926 3608.1884 5560.5054 9.3130 -90732.1634 2272.2502 0.0000 0.0000 0.0000 -76694.3137 0.0000 -76694.3137 -76694.3137 0.0000 -4358.8152 -4344.6909 329585.6008 -4358.8152 -4344.6909 PRESSURE: 2631 -4460.85 -101.313 -60.7041 -101.313 -4456.27 0.839362 -60.7041 0.839362 -4148.77 GPRESSURE: 2631 -4442.38 -100.017 -62.4096 -104.462 -4444.76 2.95028 -60.4874 1.26209 -4139.44 ENERGY: 2631 2587.3993 3607.8462 5560.5386 9.2469 -90733.5345 2273.2898 0.0000 0.0000 0.0000 -76695.2137 0.0000 -76695.2137 -76695.2137 0.0000 -4355.2963 -4342.1921 329585.6008 -4355.2963 -4342.1921 PRESSURE: 2632 -4454.24 -100.271 -63.6757 -100.271 -4458.41 0.949157 -63.6757 0.949157 -4139.8 GPRESSURE: 2632 -4433.98 -97.7957 -65.6602 -102.577 -4448.94 2.27853 -63.9183 3.20733 -4128.95 ENERGY: 2632 2589.3863 3607.9671 5560.6555 9.1820 -90736.2723 2275.5688 0.0000 0.0000 0.0000 -76693.5126 0.0000 -76693.5126 -76693.5126 0.0000 -4350.8166 -4337.2897 329585.6008 -4350.8166 -4337.2897 LINE MINIMIZER BRACKET: DX 0.000639723 0.00127945 DU -0.900026 1.70104 DUDX -2191.04 -430.017 3104.68 PRESSURE: 2633 -4459.86 -101.198 -61.0509 -101.198 -4456.31 0.868999 -61.0509 0.868999 -4147.55 GPRESSURE: 2633 -4441.34 -99.7544 -62.7902 -104.24 -4445.25 2.88467 -60.8918 1.51475 -4138.19 ENERGY: 2633 2587.4723 3607.8034 5560.5493 9.2342 -90733.8745 2273.5537 0.0000 0.0000 0.0000 -76695.2616 0.0000 -76695.2616 -76695.2616 0.0000 -4354.5722 -4341.5936 329585.6008 -4354.5722 -4341.5936 LINE MINIMIZER BRACKET: DX 0.000156344 0.0011231 DU -0.0478865 1.74893 DUDX -430.017 0.98598 3104.68 LINE MINIMIZER REDUCING GRADIENT FROM 5348.83 TO 5.34883 PRESSURE: 2634 -4454.25 -101.959 -61.3816 -101.959 -4446.91 0.456841 -61.3816 0.456841 -4154.58 GPRESSURE: 2634 -4441.66 -101.364 -62.3547 -105.257 -4440.89 1.96242 -60.5408 1.87446 -4145.85 ENERGY: 2634 2585.8407 3608.0047 5560.5590 9.2096 -90735.8993 2274.9728 0.0000 0.0000 0.0000 -76697.3125 0.0000 -76697.3125 -76697.3125 0.0000 -4351.9150 -4342.8010 329585.6008 -4351.9150 -4342.8010 PRESSURE: 2635 -4449.98 -102.66 -61.8047 -102.66 -4438.93 0.169402 -61.8047 0.169402 -4162.95 GPRESSURE: 2635 -4442.22 -102.933 -61.9966 -106.243 -4436.8 1.15199 -60.26 2.364 -4153.84 ENERGY: 2635 2585.4310 3608.5316 5560.5865 9.2094 -90738.0930 2276.4785 0.0000 0.0000 0.0000 -76697.8560 0.0000 -76697.8560 -76697.8560 0.0000 -4350.6203 -4344.2877 329585.6008 -4350.6203 -4344.2877 PRESSURE: 2636 -4444.83 -103.978 -62.8227 -103.978 -4426.49 -0.556632 -62.8227 -0.556632 -4183.15 GPRESSURE: 2636 -4443.49 -106.07 -61.405 -108.192 -4428.64 -0.595303 -59.8139 3.19851 -4170.26 ENERGY: 2636 2588.2835 3610.5641 5560.6947 9.2832 -90742.4661 2279.7673 0.0000 0.0000 0.0000 -76693.8732 0.0000 -76693.8732 -76693.8732 0.0000 -4351.4933 -4347.4619 329585.6008 -4351.4933 -4347.4619 LINE MINIMIZER BRACKET: DX 0.000541933 0.00108387 DU -0.543491 3.98271 DUDX -2357.96 643.686 6689.26 PRESSURE: 2637 -4450.72 -102.531 -61.7173 -102.531 -4440.4 0.201697 -61.7173 0.201697 -4161.21 GPRESSURE: 2637 -4442.1 -102.632 -62.0638 -106.056 -4437.6 1.28703 -60.3123 2.24551 -4152.26 ENERGY: 2637 2585.4150 3608.4030 5560.5797 9.2075 -90737.6603 2276.1772 0.0000 0.0000 0.0000 -76697.8779 0.0000 -76697.8779 -76697.8779 0.0000 -4350.7774 -4343.9856 329585.6008 -4350.7774 -4343.9856 LINE MINIMIZER BRACKET: DX 0.000436004 0.000105928 DU -0.565482 0.021991 DUDX -2357.96 55.8872 643.686 PRESSURE: 2638 -4451 -102.466 -61.6807 -102.466 -4441.02 0.236543 -61.6807 0.236543 -4160.49 GPRESSURE: 2638 -4442.02 -102.497 -62.0914 -105.969 -4437.93 1.36337 -60.3335 2.21636 -4151.59 ENERGY: 2638 2585.4219 3608.3537 5560.5771 9.2070 -90737.4664 2276.0542 0.0000 0.0000 0.0000 -76697.8525 0.0000 -76697.8525 -76697.8525 0.0000 -4350.8364 -4343.8448 329585.6008 -4350.8364 -4343.8448 LINE MINIMIZER BRACKET: DX 4.36004e-05 0.000105928 DU -0.0254127 0.021991 DUDX -185.798 55.8872 643.686 PRESSURE: 2639 -4450.74 -102.529 -61.7176 -102.529 -4440.47 0.201292 -61.7176 0.201292 -4161.14 GPRESSURE: 2639 -4442.09 -102.623 -62.0709 -106.052 -4437.64 1.29083 -60.318 2.23927 -4152.19 ENERGY: 2639 2585.4153 3608.3980 5560.5795 9.2074 -90737.6432 2276.1649 0.0000 0.0000 0.0000 -76697.8782 0.0000 -76697.8782 -76697.8782 0.0000 -4350.7857 -4343.9742 329585.6008 -4350.7857 -4343.9742 LINE MINIMIZER BRACKET: DX 3.92404e-05 4.36004e-06 DU -0.0256466 0.000233978 DUDX -185.798 31.7716 55.8872 PRESSURE: 2640 -4450.77 -102.523 -61.7111 -102.523 -4440.52 0.201732 -61.7111 0.201732 -4161.08 GPRESSURE: 2640 -4442.08 -102.612 -62.0704 -106.045 -4437.67 1.29499 -60.317 2.23412 -4152.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 2585.4157 3608.3934 5560.5792 9.2074 -90737.6259 2276.1538 0.0000 0.0000 0.0000 -76697.8764 0.0000 -76697.8764 -76697.8764 0.0000 -4350.7910 -4343.9619 329585.6008 -4350.7910 -4343.9619 LINE MINIMIZER BRACKET: DX 3.92404e-06 4.36004e-06 DU -0.00176596 0.000233978 DUDX 10.0032 31.7716 55.8872 PRESSURE: 2641 -4450.74 -102.529 -61.7176 -102.529 -4440.47 0.201292 -61.7176 0.201292 -4161.14 GPRESSURE: 2641 -4442.09 -102.623 -62.0709 -106.052 -4437.64 1.29083 -60.318 2.23927 -4152.19 ENERGY: 2641 2585.4153 3608.3980 5560.5795 9.2074 -90737.6432 2276.1649 0.0000 0.0000 0.0000 -76697.8782 0.0000 -76697.8782 -76697.8782 0.0000 -4350.7857 -4343.9742 329585.6008 -4350.7857 -4343.9742 LINE MINIMIZER REDUCING GRADIENT FROM 5653.69 TO 5.65369 PRESSURE: 2642 -4445.99 -102.375 -63.4111 -102.375 -4439.6 -0.35843 -63.4111 -0.35843 -4152.62 GPRESSURE: 2642 -4441.73 -103.813 -63.3541 -106.316 -4438.68 -0.447786 -61.9781 1.28627 -4148.3 ENERGY: 2642 2585.6585 3608.8881 5560.5497 9.2018 -90742.0037 2277.5473 0.0000 0.0000 0.0000 -76700.1583 0.0000 -76700.1583 -76700.1583 0.0000 -4346.0713 -4342.9037 329585.6008 -4346.0713 -4342.9037 PRESSURE: 2643 -4442.46 -102.151 -65.1676 -102.151 -4440.15 -1.01108 -65.1676 -1.01108 -4145.27 GPRESSURE: 2643 -4441.4 -104.954 -64.6954 -106.53 -4439.86 -2.26905 -63.6933 0.25135 -4144.49 ENERGY: 2643 2586.8976 3609.7030 5560.5369 9.2135 -90746.4177 2279.0250 0.0000 0.0000 0.0000 -76701.0417 0.0000 -76701.0417 -76701.0417 0.0000 -4342.6282 -4341.9130 329585.6008 -4342.6282 -4341.9130 PRESSURE: 2644 -4439.2 -101.652 -68.7366 -101.652 -4445.13 -2.36656 -68.7366 -2.36656 -4134.28 GPRESSURE: 2644 -4440.97 -107.279 -67.3945 -106.98 -4442.29 -5.96968 -67.1624 -1.85009 -4137.21 ENERGY: 2644 2592.3730 3612.3061 5560.5623 9.2882 -90755.4040 2282.2854 0.0000 0.0000 0.0000 -76698.5890 0.0000 -76698.5890 -76698.5890 0.0000 -4339.5379 -4340.1563 329585.6008 -4339.5379 -4340.1563 LINE MINIMIZER BRACKET: DX 0.000524612 0.00104922 DU -0.883436 2.45274 DUDX -3003.64 -342.157 5025.8 PRESSURE: 2645 -4441.92 -102.101 -65.5115 -102.101 -4440.38 -1.1385 -65.5115 -1.1385 -4143.93 GPRESSURE: 2645 -4441.35 -105.184 -64.9532 -106.57 -4440.06 -2.62971 -64.0273 0.0482777 -4143.71 ENERGY: 2645 2587.2651 3609.9049 5560.5363 9.2178 -90747.2916 2279.3324 0.0000 0.0000 0.0000 -76701.0350 0.0000 -76701.0350 -76701.0350 0.0000 -4342.0740 -4341.7055 329585.6008 -4342.0740 -4341.7055 LINE MINIMIZER BRACKET: DX 0.000524612 0.000104922 DU -0.883436 0.00670099 DUDX -3003.64 -342.157 191.405 PRESSURE: 2646 -4442.23 -102.114 -65.3114 -102.114 -4440.25 -1.07951 -65.3114 -1.07951 -4144.69 GPRESSURE: 2646 -4441.38 -105.037 -64.8013 -106.531 -4439.95 -2.43514 -63.8324 0.15138 -4144.15 ENERGY: 2646 2587.0476 3609.7865 5560.5366 9.2152 -90746.7858 2279.1541 0.0000 0.0000 0.0000 -76701.0459 0.0000 -76701.0459 -76701.0459 0.0000 -4342.3886 -4341.8250 329585.6008 -4342.3886 -4341.8250 LINE MINIMIZER BRACKET: DX 4.42092e-05 6.07131e-05 DU -0.00418244 0.0108834 DUDX -342.157 -117.299 191.405 PRESSURE: 2647 -4442.16 -102.119 -65.3534 -102.119 -4440.27 -1.09397 -65.3534 -1.09397 -4144.52 GPRESSURE: 2647 -4441.37 -105.073 -64.8339 -106.547 -4439.97 -2.47662 -63.8729 0.128291 -4144.05 ENERGY: 2647 2587.0895 3609.8096 5560.5365 9.2157 -90746.8803 2279.1892 0.0000 0.0000 0.0000 -76701.0397 0.0000 -76701.0397 -76701.0397 0.0000 -4342.3186 -4341.7949 329585.6008 -4342.3186 -4341.7949 LINE MINIMIZER BRACKET: DX 4.42092e-05 1.2007e-05 DU -0.00418244 0.00618226 DUDX -342.157 -117.299 -56.2815 PRESSURE: 2648 -4442.23 -102.114 -65.3114 -102.114 -4440.25 -1.07951 -65.3114 -1.07951 -4144.69 GPRESSURE: 2648 -4441.38 -105.037 -64.8013 -106.531 -4439.95 -2.43514 -63.8324 0.15138 -4144.15 ENERGY: 2648 2587.0476 3609.7865 5560.5366 9.2152 -90746.7858 2279.1541 0.0000 0.0000 0.0000 -76701.0459 0.0000 -76701.0459 -76701.0459 0.0000 -4342.3886 -4341.8250 329585.6008 -4342.3886 -4341.8250 LINE MINIMIZER REDUCING GRADIENT FROM 4760.73 TO 4.76073 PRESSURE: 2649 -4441.44 -102.607 -65.3299 -102.607 -4434.73 0.836407 -65.3299 0.836407 -4137.86 GPRESSURE: 2649 -4440.6 -104.811 -65.5263 -106.02 -4435.41 -1.81664 -64.9082 1.59197 -4137.75 ENERGY: 2649 2586.9587 3610.6229 5560.5024 9.2241 -90750.8227 2280.3499 0.0000 0.0000 0.0000 -76703.1647 0.0000 -76703.1647 -76703.1647 0.0000 -4338.0065 -4337.9205 329585.6008 -4338.0065 -4337.9205 PRESSURE: 2650 -4441.81 -103.126 -65.4236 -103.126 -4430.48 2.61837 -65.4236 2.61837 -4131.88 GPRESSURE: 2650 -4440.01 -104.629 -66.3227 -105.561 -4431.11 -1.31733 -66.0563 2.91351 -4131.3 TIMING: 2650 CPU: 1053.77, 0.385489/step Wall: 1053.77, 0.385489/step, 0.144558 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2650 2587.7520 3611.7412 5560.4844 9.2486 -90754.9425 2281.6243 0.0000 0.0000 0.0000 -76704.0921 0.0000 -76704.0921 -76704.0921 0.0000 -4334.7219 -4334.1410 329585.6008 -4334.7219 -4334.1410 PRESSURE: 2651 -4445.68 -104.082 -65.513 -104.082 -4424.88 6.17699 -65.513 6.17699 -4122.92 GPRESSURE: 2651 -4439.05 -104.266 -67.8022 -104.641 -4422.26 -0.281459 -68.2345 5.60607 -4118.6 ENERGY: 2651 2591.9888 3614.8235 5560.4966 9.3442 -90763.1957 2284.4225 0.0000 0.0000 0.0000 -76702.1201 0.0000 -76702.1201 -76702.1201 0.0000 -4331.1581 -4326.6382 329585.6008 -4331.1581 -4326.6382 LINE MINIMIZER BRACKET: DX 0.000573967 0.00114793 DU -0.927344 1.97194 DUDX -2634.47 -501.047 3792.47 PRESSURE: 2652 -4442.03 -103.24 -65.4314 -103.24 -4429.55 3.01404 -65.4314 3.01404 -4130.66 GPRESSURE: 2652 -4439.88 -104.588 -66.4887 -105.456 -4430.03 -1.20942 -66.2987 3.20792 -4129.84 ENERGY: 2652 2588.0533 3612.0328 5560.4825 9.2563 -90755.8391 2281.9233 0.0000 0.0000 0.0000 -76704.0910 0.0000 -76704.0910 -76704.0910 0.0000 -4334.0787 -4333.2482 329585.6008 -4334.0787 -4333.2482 LINE MINIMIZER BRACKET: DX 0.000573967 0.000129609 DU -0.927344 0.00113024 DUDX -2634.47 -501.047 -18.232 PRESSURE: 2653 -4441.81 -103.126 -65.4236 -103.126 -4430.48 2.61837 -65.4236 2.61837 -4131.88 GPRESSURE: 2653 -4440.01 -104.629 -66.3227 -105.561 -4431.11 -1.31733 -66.0563 2.91351 -4131.3 ENERGY: 2653 2587.7520 3611.7412 5560.4844 9.2486 -90754.9425 2281.6243 0.0000 0.0000 0.0000 -76704.0921 0.0000 -76704.0921 -76704.0921 0.0000 -4334.7219 -4334.1410 329585.6008 -4334.7219 -4334.1410 LINE MINIMIZER REDUCING GRADIENT FROM 4909.36 TO 4.90936 PRESSURE: 2654 -4438.5 -102.914 -64.4187 -102.914 -4426.69 2.76738 -64.4187 2.76738 -4138.83 GPRESSURE: 2654 -4438.5 -103.289 -64.726 -104.054 -4428.74 -0.747964 -65.0033 2.97226 -4136.53 ENERGY: 2654 2585.7631 3612.3984 5560.4300 9.2618 -90756.7601 2282.7934 0.0000 0.0000 0.0000 -76706.1134 0.0000 -76706.1134 -76706.1134 0.0000 -4334.6735 -4334.5893 329585.6008 -4334.6735 -4334.5893 PRESSURE: 2655 -4436.15 -102.657 -63.4729 -102.657 -4424.12 2.79607 -63.4729 2.79607 -4146.74 GPRESSURE: 2655 -4437.01 -101.925 -63.1741 -102.516 -4426.61 -0.293927 -64.0027 2.92431 -4141.86 ENERGY: 2655 2584.9312 3613.4479 5560.3937 9.3014 -90758.6126 2284.0380 0.0000 0.0000 0.0000 -76706.5004 0.0000 -76706.5004 -76706.5004 0.0000 -4335.6690 -4335.1617 329585.6008 -4335.6690 -4335.1617 PRESSURE: 2656 -4434.48 -102.21 -61.4982 -102.21 -4422.46 2.76576 -61.4982 2.76576 -4165.62 GPRESSURE: 2656 -4434.26 -99.3023 -59.9556 -99.542 -4422.9 0.543347 -61.8636 2.77977 -4153.02 ENERGY: 2656 2586.7382 3616.7254 5560.3755 9.4587 -90762.4804 2286.7662 0.0000 0.0000 0.0000 -76702.4164 0.0000 -76702.4164 -76702.4164 0.0000 -4340.8499 -4336.7271 329585.6008 -4340.8499 -4336.7271 LINE MINIMIZER BRACKET: DX 0.000579529 0.00115906 DU -0.387031 4.08403 DUDX -2120.26 674.042 6283.3 PRESSURE: 2657 -4436.6 -102.723 -63.7134 -102.723 -4424.62 2.77811 -63.7134 2.77811 -4144.63 GPRESSURE: 2657 -4437.32 -102.268 -63.5665 -102.901 -4427.1 -0.420033 -64.2588 2.92682 -4140.49 ENERGY: 2657 2585.0313 3613.1474 5560.4011 9.2890 -90758.1117 2283.7182 0.0000 0.0000 0.0000 -76706.5247 0.0000 -76706.5247 -76706.5247 0.0000 -4335.2830 -4334.9695 329585.6008 -4335.2830 -4334.9695 LINE MINIMIZER BRACKET: DX 0.000433977 0.000145552 DU -0.411344 0.0243127 DUDX -2120.26 -28.6005 674.042 PRESSURE: 2658 -4436.55 -102.719 -63.6847 -102.719 -4424.58 2.78812 -63.6847 2.78812 -4144.85 GPRESSURE: 2658 -4437.29 -102.236 -63.5218 -102.864 -4427.06 -0.399347 -64.2288 2.93455 -4140.64 ENERGY: 2658 2585.0180 3613.1764 5560.4003 9.2901 -90758.1681 2283.7499 0.0000 0.0000 0.0000 -76706.5333 0.0000 -76706.5333 -76706.5333 0.0000 -4335.3262 -4334.9962 329585.6008 -4335.3262 -4334.9962 LINE MINIMIZER BRACKET: DX 1.45552e-05 0.000130997 DU -0.00861819 0.0329309 DUDX -28.6005 41.6458 674.042 PRESSURE: 2659 -4436.56 -102.717 -63.6879 -102.717 -4424.57 2.78402 -63.6879 2.78402 -4144.83 GPRESSURE: 2659 -4437.3 -102.237 -63.5267 -102.866 -4427.05 -0.404573 -64.232 2.9307 -4140.62 ENERGY: 2659 2585.0193 3613.1735 5560.4004 9.2900 -90758.1604 2283.7467 0.0000 0.0000 0.0000 -76706.5305 0.0000 -76706.5305 -76706.5305 0.0000 -4335.3195 -4334.9910 329585.6008 -4335.3195 -4334.9910 LINE MINIMIZER BRACKET: DX 1.45552e-06 0.000130997 DU -0.00284282 0.0329309 DUDX 34.5947 41.6458 674.042 PRESSURE: 2660 -4436.55 -102.719 -63.6847 -102.719 -4424.58 2.78812 -63.6847 2.78812 -4144.85 GPRESSURE: 2660 -4437.29 -102.236 -63.5218 -102.864 -4427.06 -0.399347 -64.2288 2.93455 -4140.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 2585.0180 3613.1764 5560.4003 9.2901 -90758.1681 2283.7499 0.0000 0.0000 0.0000 -76706.5333 0.0000 -76706.5333 -76706.5333 0.0000 -4335.3262 -4334.9962 329585.6008 -4335.3262 -4334.9962 LINE MINIMIZER REDUCING GRADIENT FROM 5123.42 TO 5.12342 PRESSURE: 2661 -4432.24 -102.608 -65.3459 -102.608 -4424.6 1.67625 -65.3459 1.67625 -4129.29 GPRESSURE: 2661 -4436.06 -101.953 -64.4911 -102.019 -4426.31 -0.335239 -65.8547 2.21152 -4130.15 ENERGY: 2661 2583.9799 3613.1494 5560.3044 9.2762 -90760.0124 2284.7747 0.0000 0.0000 0.0000 -76708.5279 0.0000 -76708.5279 -76708.5279 0.0000 -4328.7109 -4330.8380 329585.6008 -4328.7109 -4330.8380 PRESSURE: 2662 -4429.11 -102.506 -66.9962 -102.506 -4425.98 0.413296 -66.9962 0.413296 -4114.87 GPRESSURE: 2662 -4434.93 -101.708 -65.4451 -101.211 -4425.77 -0.393602 -67.4629 1.36853 -4119.81 ENERGY: 2662 2583.8925 3613.4699 5560.2308 9.2946 -90761.9701 2285.8912 0.0000 0.0000 0.0000 -76709.1910 0.0000 -76709.1910 -76709.1910 0.0000 -4323.3202 -4326.8337 329585.6008 -4323.3202 -4326.8337 PRESSURE: 2663 -4426.2 -102.368 -70.3409 -102.368 -4432.15 -2.03816 -70.3409 -2.03816 -4089.44 GPRESSURE: 2663 -4432.73 -101.359 -67.3952 -99.7367 -4424.72 -0.378588 -70.7032 -0.152406 -4099.59 ENERGY: 2663 2586.5782 3615.1538 5560.1509 9.4265 -90765.9951 2288.4153 0.0000 0.0000 0.0000 -76706.2705 0.0000 -76706.2705 -76706.2705 0.0000 -4315.9291 -4319.0148 329585.6008 -4315.9291 -4319.0148 LINE MINIMIZER BRACKET: DX 0.00053152 0.00106304 DU -0.663082 2.92052 DUDX -2528.84 74.4411 5317.88 PRESSURE: 2664 -4429.41 -102.497 -66.8399 -102.497 -4425.84 0.532748 -66.8399 0.532748 -4116.28 GPRESSURE: 2664 -4435.07 -101.711 -65.3592 -101.271 -4425.87 -0.394587 -67.3111 1.44438 -4120.86 ENERGY: 2664 2583.8585 3613.4222 5560.2372 9.2913 -90761.8028 2285.7753 0.0000 0.0000 0.0000 -76709.2183 0.0000 -76709.2183 -76709.2183 0.0000 -4323.8436 -4327.2664 329585.6008 -4323.8436 -4327.2664 LINE MINIMIZER BRACKET: DX 0.000478368 5.3152e-05 DU -0.69039 0.0273082 DUDX -2528.84 -186.349 74.4411 PRESSURE: 2665 -4429.38 -102.496 -66.8661 -102.496 -4425.85 0.517768 -66.8661 0.517768 -4116.08 GPRESSURE: 2665 -4435.06 -101.709 -65.3764 -101.261 -4425.85 -0.393164 -67.3367 1.43507 -4120.71 ENERGY: 2665 2583.8624 3613.4284 5560.2363 9.2917 -90761.8224 2285.7907 0.0000 0.0000 0.0000 -76709.2128 0.0000 -76709.2128 -76709.2128 0.0000 -4323.7703 -4327.2056 329585.6008 -4323.7703 -4327.2056 LINE MINIMIZER BRACKET: DX 0.000478368 7.07361e-06 DU -0.69039 0.00543253 DUDX -2528.84 -186.349 -151.614 PRESSURE: 2666 -4429.41 -102.497 -66.8399 -102.497 -4425.84 0.532748 -66.8399 0.532748 -4116.28 GPRESSURE: 2666 -4435.07 -101.711 -65.3592 -101.271 -4425.87 -0.394587 -67.3111 1.44438 -4120.86 ENERGY: 2666 2583.8585 3613.4222 5560.2372 9.2913 -90761.8028 2285.7753 0.0000 0.0000 0.0000 -76709.2183 0.0000 -76709.2183 -76709.2183 0.0000 -4323.8436 -4327.2664 329585.6008 -4323.8436 -4327.2664 LINE MINIMIZER REDUCING GRADIENT FROM 4244.12 TO 4.24412 PRESSURE: 2667 -4434.87 -103.645 -65.9093 -103.645 -4428.15 2.29079 -65.9093 2.29079 -4117.17 GPRESSURE: 2667 -4439.15 -104.259 -65.4245 -102.488 -4425.66 1.32999 -67.5391 2.92391 -4122.18 ENERGY: 2667 2584.7104 3613.2848 5560.1706 9.2940 -90765.4798 2286.8501 0.0000 0.0000 0.0000 -76711.1698 0.0000 -76711.1698 -76711.1698 0.0000 -4326.7277 -4328.9954 329585.6008 -4326.7277 -4328.9954 PRESSURE: 2668 -4441.15 -104.811 -64.918 -104.811 -4431.44 4.08064 -64.918 4.08064 -4118.81 GPRESSURE: 2668 -4443.19 -106.818 -65.4287 -103.728 -4425.51 3.11136 -67.6982 4.46256 -4123.46 ENERGY: 2668 2586.3355 3613.3897 5560.1175 9.3076 -90769.1557 2288.0062 0.0000 0.0000 0.0000 -76711.9992 0.0000 -76711.9992 -76711.9992 0.0000 -4330.4670 -4330.7206 329585.6008 -4330.4670 -4330.7206 PRESSURE: 2669 -4456.56 -107.253 -63.1498 -107.253 -4441.11 7.56486 -63.1498 7.56486 -4124.81 GPRESSURE: 2669 -4451.52 -112.053 -65.613 -106.302 -4425.55 6.66105 -68.2031 7.53208 -4126.33 ENERGY: 2669 2591.9145 3614.3257 5560.0515 9.3671 -90776.7794 2290.5732 0.0000 0.0000 0.0000 -76710.5475 0.0000 -76710.5475 -76710.5475 0.0000 -4340.8261 -4334.4698 329585.6008 -4340.8261 -4334.4698 LINE MINIMIZER BRACKET: DX 0.000592242 0.00118448 DU -0.829441 1.45177 DUDX -2438.8 -626.051 3026.86 PRESSURE: 2670 -4443.49 -105.227 -64.5922 -105.227 -4432.84 4.69514 -64.5922 4.69514 -4119.61 GPRESSURE: 2670 -4444.58 -107.706 -65.4355 -104.165 -4425.54 3.73041 -67.7613 5.0015 -4123.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 2587.0602 3613.4799 5560.1026 9.3147 -90770.4450 2288.4159 0.0000 0.0000 0.0000 -76712.0718 0.0000 -76712.0718 -76712.0718 0.0000 -4331.9791 -4331.3561 329585.6008 -4331.9791 -4331.3561 LINE MINIMIZER BRACKET: DX 0.000200234 0.000984251 DU -0.0725185 1.52429 DUDX -626.051 -11.2787 3026.86 PRESSURE: 2671 -4444.7 -105.432 -64.4427 -105.432 -4433.55 4.97056 -64.4427 4.97056 -4120.03 GPRESSURE: 2671 -4445.29 -108.142 -65.4486 -104.382 -4425.54 4.00873 -67.802 5.23977 -4124.19 ENERGY: 2671 2587.4489 3613.5344 5560.0958 9.3186 -90771.0815 2288.6208 0.0000 0.0000 0.0000 -76712.0629 0.0000 -76712.0629 -76712.0629 0.0000 -4332.7614 -4331.6718 329585.6008 -4332.7614 -4331.6718 LINE MINIMIZER BRACKET: DX 0.000200234 9.84251e-05 DU -0.0725185 0.00888389 DUDX -626.051 -11.2787 291.289 PRESSURE: 2672 -4443.61 -105.252 -64.5737 -105.252 -4432.91 4.72609 -64.5737 4.72609 -4119.64 GPRESSURE: 2672 -4444.65 -107.754 -65.4332 -104.191 -4425.55 3.76246 -67.7619 5.02918 -4123.96 ENERGY: 2672 2587.0981 3613.4851 5560.1019 9.3150 -90770.5077 2288.4363 0.0000 0.0000 0.0000 -76712.0713 0.0000 -76712.0713 -76712.0713 0.0000 -4332.0552 -4331.3865 329585.6008 -4332.0552 -4331.3865 LINE MINIMIZER BRACKET: DX 0.000200234 9.84251e-06 DU -0.0725185 0.000434448 DUDX -626.051 -11.2787 18.9943 PRESSURE: 2673 -4443.5 -105.228 -64.5921 -105.228 -4432.84 4.69721 -64.5921 4.69721 -4119.61 GPRESSURE: 2673 -4444.58 -107.709 -65.437 -104.167 -4425.54 3.73248 -67.7632 5.00336 -4123.95 ENERGY: 2673 2587.0641 3613.4804 5560.1025 9.3147 -90770.4500 2288.4180 0.0000 0.0000 0.0000 -76712.0703 0.0000 -76712.0703 -76712.0703 0.0000 -4331.9852 -4331.3576 329585.6008 -4331.9852 -4331.3576 LINE MINIMIZER BRACKET: DX 0.000200234 1.00156e-06 DU -0.0725185 0.0014355 DUDX -626.051 -11.2787 -8.20167 PRESSURE: 2674 -4443.49 -105.227 -64.5922 -105.227 -4432.84 4.69514 -64.5922 4.69514 -4119.61 GPRESSURE: 2674 -4444.58 -107.706 -65.4355 -104.165 -4425.54 3.73041 -67.7613 5.0015 -4123.95 ENERGY: 2674 2587.0602 3613.4799 5560.1026 9.3147 -90770.4450 2288.4159 0.0000 0.0000 0.0000 -76712.0718 0.0000 -76712.0718 -76712.0718 0.0000 -4331.9791 -4331.3561 329585.6008 -4331.9791 -4331.3561 LINE MINIMIZER REDUCING GRADIENT FROM 5404.12 TO 5.40412 PRESSURE: 2675 -4447.63 -103.697 -64.8191 -103.697 -4435.13 3.39809 -64.8191 3.39809 -4133.3 GPRESSURE: 2675 -4444.66 -106.808 -65.6168 -102.715 -4427.59 2.43678 -68.5471 3.26077 -4131.65 ENERGY: 2675 2587.4820 3613.1341 5560.0943 9.3444 -90773.8566 2289.7194 0.0000 0.0000 0.0000 -76714.0823 0.0000 -76714.0823 -76714.0823 0.0000 -4338.6860 -4334.6308 329585.6008 -4338.6860 -4334.6308 PRESSURE: 2676 -4453.04 -102.119 -65.0372 -102.119 -4438.79 2.04746 -65.0372 2.04746 -4148.1 GPRESSURE: 2676 -4444.91 -105.857 -65.7767 -101.211 -4429.84 1.11401 -69.3041 1.50844 -4139.45 ENERGY: 2676 2588.8963 3613.0823 5560.1021 9.3917 -90777.3996 2291.1361 0.0000 0.0000 0.0000 -76714.7911 0.0000 -76714.7911 -76714.7911 0.0000 -4346.6440 -4338.0679 329585.6008 -4346.6440 -4338.0679 PRESSURE: 2677 -4467.2 -99.1274 -65.4112 -99.1274 -4449.72 -0.881385 -65.4112 -0.881385 -4181.29 GPRESSURE: 2677 -4445.49 -104.125 -66.0193 -98.3626 -4434.42 -1.68338 -70.73 -2.12499 -4155.6 ENERGY: 2677 2594.7118 3613.8619 5560.1662 9.5399 -90784.6814 2294.3261 0.0000 0.0000 0.0000 -76712.0754 0.0000 -76712.0754 -76712.0754 0.0000 -4366.0680 -4345.1713 329585.6008 -4366.0680 -4345.1713 LINE MINIMIZER BRACKET: DX 0.000510007 0.00102001 DU -0.708752 2.71568 DUDX -2727.85 -39.3496 5390.05 PRESSURE: 2678 -4454.28 -101.797 -65.0795 -101.797 -4439.66 1.77487 -65.0795 1.77487 -4151.21 GPRESSURE: 2678 -4444.99 -105.663 -65.8098 -100.904 -4430.28 0.848866 -69.4545 1.15803 -4141.04 ENERGY: 2678 2589.2984 3613.1072 5560.1056 9.4033 -90778.1198 2291.4333 0.0000 0.0000 0.0000 -76714.7719 0.0000 -76714.7719 -76714.7719 0.0000 -4348.3805 -4338.7681 329585.6008 -4348.3805 -4338.7681 LINE MINIMIZER BRACKET: DX 0.000510007 0.000102001 DU -0.708752 0.0191901 DUDX -2727.85 -39.3496 500.255 PRESSURE: 2679 -4453.17 -102.076 -65.0421 -102.076 -4438.87 2.0213 -65.0421 2.0213 -4148.41 GPRESSURE: 2679 -4444.93 -105.827 -65.7798 -101.17 -4429.88 1.08905 -69.3193 1.47453 -4139.61 ENERGY: 2679 2588.9347 3613.0842 5560.1025 9.3928 -90777.4753 2291.1656 0.0000 0.0000 0.0000 -76714.7954 0.0000 -76714.7954 -76714.7954 0.0000 -4346.8199 -4338.1419 329585.6008 -4346.8199 -4338.1419 LINE MINIMIZER BRACKET: DX 1.02001e-05 9.18013e-05 DU -0.00435685 0.023547 DUDX -39.3496 14.6479 500.255 PRESSURE: 2680 -4453.16 -102.08 -65.0431 -102.08 -4438.86 2.02474 -65.0431 2.02474 -4148.38 GPRESSURE: 2680 -4444.93 -105.83 -65.781 -101.174 -4429.87 1.0924 -69.3192 1.47868 -4139.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 2588.9309 3613.0840 5560.1024 9.3927 -90777.4677 2291.1626 0.0000 0.0000 0.0000 -76714.7950 0.0000 -76714.7950 -76714.7950 0.0000 -4346.8023 -4338.1346 329585.6008 -4346.8023 -4338.1346 LINE MINIMIZER BRACKET: DX 1.02001e-06 9.18013e-05 DU -0.000431202 0.023547 DUDX 9.27018 14.6479 500.255 PRESSURE: 2681 -4453.17 -102.076 -65.0421 -102.076 -4438.87 2.0213 -65.0421 2.0213 -4148.41 GPRESSURE: 2681 -4444.93 -105.827 -65.7798 -101.17 -4429.88 1.08905 -69.3193 1.47453 -4139.61 ENERGY: 2681 2588.9347 3613.0842 5560.1025 9.3928 -90777.4753 2291.1656 0.0000 0.0000 0.0000 -76714.7954 0.0000 -76714.7954 -76714.7954 0.0000 -4346.8199 -4338.1419 329585.6008 -4346.8199 -4338.1419 LINE MINIMIZER REDUCING GRADIENT FROM 6169.5 TO 6.1695 PRESSURE: 2682 -4454.83 -101.603 -65.4365 -101.603 -4436.33 1.0974 -65.4365 1.0974 -4138.04 GPRESSURE: 2682 -4445.22 -105.062 -64.8447 -100.788 -4429.16 0.834566 -69.3731 0.643559 -4129.29 ENERGY: 2682 2588.5491 3611.8147 5560.1212 9.3911 -90779.3225 2292.4107 0.0000 0.0000 0.0000 -76717.0357 0.0000 -76717.0357 -76717.0357 0.0000 -4343.0646 -4334.5557 329585.6008 -4343.0646 -4334.5557 PRESSURE: 2683 -4457.77 -101.179 -65.874 -101.179 -4435.27 0.118266 -65.874 0.118266 -4128.79 GPRESSURE: 2683 -4445.52 -104.336 -63.9355 -100.44 -4428.61 0.552385 -69.4551 -0.202459 -4118.91 ENERGY: 2683 2589.1917 3610.8378 5560.1595 9.4136 -90781.2215 2293.7930 0.0000 0.0000 0.0000 -76717.8260 0.0000 -76717.8260 -76717.8260 0.0000 -4340.6107 -4331.0168 329585.6008 -4340.6107 -4331.0168 PRESSURE: 2684 -4467.36 -100.409 -66.723 -100.409 -4437.34 -1.95992 -66.723 -1.95992 -4113.98 GPRESSURE: 2684 -4446.02 -102.912 -62.0436 -99.7909 -4427.69 -0.0413939 -69.5396 -1.89679 -4098.37 ENERGY: 2684 2593.5689 3609.7622 5560.2942 9.5311 -90785.1514 2296.9906 0.0000 0.0000 0.0000 -76715.0044 0.0000 -76715.0044 -76715.0044 0.0000 -4339.5598 -4324.0249 329585.6008 -4339.5598 -4324.0249 LINE MINIMIZER BRACKET: DX 0.000475164 0.000950328 DU -0.790302 2.82158 DUDX -3169.54 -156.615 5924.84 PRESSURE: 2685 -4458.48 -101.088 -65.9595 -101.088 -4435.19 -0.0268259 -65.9595 -0.0268259 -4127.07 GPRESSURE: 2685 -4445.55 -104.179 -63.7486 -100.364 -4428.48 0.55134 -69.4677 -0.316948 -4116.82 ENERGY: 2685 2589.4437 3610.6775 5560.1695 9.4210 -90781.5834 2294.0863 0.0000 0.0000 0.0000 -76717.7854 0.0000 -76717.7854 -76717.7854 0.0000 -4340.2474 -4330.2857 329585.6008 -4340.2474 -4330.2857 LINE MINIMIZER BRACKET: DX 0.000475164 9.50328e-05 DU -0.790302 0.0405542 DUDX -3169.54 -156.615 447.848 PRESSURE: 2686 -4457.88 -101.168 -65.8778 -101.168 -4435.25 0.100639 -65.8778 0.100639 -4128.57 GPRESSURE: 2686 -4445.54 -104.315 -63.9034 -100.431 -4428.59 0.55384 -69.4501 -0.215649 -4118.65 ENERGY: 2686 2589.2231 3610.8156 5560.1608 9.4145 -90781.2770 2293.8320 0.0000 0.0000 0.0000 -76717.8309 0.0000 -76717.8309 -76717.8309 0.0000 -4340.5671 -4330.9267 329585.6008 -4340.5671 -4330.9267 LINE MINIMIZER BRACKET: DX 1.27569e-05 8.2276e-05 DU -0.00494037 0.0454946 DUDX -156.615 -75.537 447.848 PRESSURE: 2687 -4457.94 -101.155 -65.8962 -101.155 -4435.25 0.084276 -65.8962 0.084276 -4128.42 GPRESSURE: 2687 -4445.55 -104.298 -63.8982 -100.42 -4428.58 0.549842 -69.4628 -0.229592 -4118.47 ENERGY: 2687 2589.2438 3610.8014 5560.1617 9.4151 -90781.3120 2293.8572 0.0000 0.0000 0.0000 -76717.8328 0.0000 -76717.8328 -76717.8328 0.0000 -4340.5387 -4330.8678 329585.6008 -4340.5387 -4330.8678 LINE MINIMIZER BRACKET: DX 8.2276e-06 7.40484e-05 DU -0.00188178 0.0473764 DUDX -75.537 -23.2618 447.848 PRESSURE: 2688 -4458 -101.148 -65.8993 -101.148 -4435.25 0.0791974 -65.8993 0.0791974 -4128.3 GPRESSURE: 2688 -4445.55 -104.286 -63.8801 -100.413 -4428.58 0.555736 -69.4605 -0.232084 -4118.32 ENERGY: 2688 2589.2627 3610.7887 5560.1624 9.4157 -90781.3455 2293.8800 0.0000 0.0000 0.0000 -76717.8361 0.0000 -76717.8361 -76717.8361 0.0000 -4340.5156 -4330.8170 329585.6008 -4340.5156 -4330.8170 LINE MINIMIZER BRACKET: DX 7.40484e-06 6.66435e-05 DU -0.00326748 0.0506439 DUDX -23.2618 23.8629 447.848 PRESSURE: 2689 -4457.99 -101.148 -65.8996 -101.148 -4435.25 0.0812792 -65.8996 0.0812792 -4128.31 GPRESSURE: 2689 -4445.55 -104.287 -63.8825 -100.413 -4428.58 0.556784 -69.4614 -0.230293 -4118.33 ENERGY: 2689 2589.2608 3610.7899 5560.1623 9.4156 -90781.3411 2293.8777 0.0000 0.0000 0.0000 -76717.8347 0.0000 -76717.8347 -76717.8347 0.0000 -4340.5167 -4330.8210 329585.6008 -4340.5167 -4330.8210 LINE MINIMIZER BRACKET: DX 7.40484e-07 6.66435e-05 DU -0.00133282 0.0506439 DUDX 19.1539 23.8629 447.848 PRESSURE: 2690 -4458 -101.148 -65.8993 -101.148 -4435.25 0.0791974 -65.8993 0.0791974 -4128.3 GPRESSURE: 2690 -4445.55 -104.286 -63.8801 -100.413 -4428.58 0.555736 -69.4605 -0.232084 -4118.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 2589.2627 3610.7887 5560.1624 9.4157 -90781.3455 2293.8800 0.0000 0.0000 0.0000 -76717.8361 0.0000 -76717.8361 -76717.8361 0.0000 -4340.5156 -4330.8170 329585.6008 -4340.5156 -4330.8170 LINE MINIMIZER REDUCING GRADIENT FROM 5134.04 TO 5.13404 PRESSURE: 2691 -4451.69 -100.885 -65.7379 -100.885 -4433.2 2.3229 -65.7379 2.3229 -4125.86 GPRESSURE: 2691 -4441.33 -104.506 -63.0644 -100.54 -4426.99 3.36988 -68.8622 2.12593 -4119.4 ENERGY: 2691 2588.1662 3609.7056 5560.1787 9.3645 -90782.4119 2295.2392 0.0000 0.0000 0.0000 -76719.7576 0.0000 -76719.7576 -76719.7576 0.0000 -4336.9175 -4329.2365 329585.6008 -4336.9175 -4329.2365 PRESSURE: 2692 -4446.53 -100.701 -65.6217 -100.701 -4432.43 4.44809 -65.6217 4.44809 -4124.59 GPRESSURE: 2692 -4437.18 -104.79 -62.3034 -100.719 -4425.58 6.08526 -68.3161 4.40273 -4120.65 ENERGY: 2692 2588.0003 3608.9149 5560.2153 9.3359 -90783.6115 2296.7119 0.0000 0.0000 0.0000 -76720.4332 0.0000 -76720.4332 -76720.4332 0.0000 -4334.5199 -4327.8043 329585.6008 -4334.5199 -4327.8043 PRESSURE: 2693 -4439.67 -100.171 -65.5098 -100.171 -4434.55 8.69359 -65.5098 8.69359 -4125.01 GPRESSURE: 2693 -4429.16 -105.173 -60.8916 -100.881 -4423.06 11.5981 -67.3303 9.06115 -4123.2 ENERGY: 2693 2590.4654 3608.2103 5560.3491 9.3458 -90786.2058 2300.0136 0.0000 0.0000 0.0000 -76717.8216 0.0000 -76717.8216 -76717.8216 0.0000 -4333.0757 -4325.1398 329585.6008 -4333.0757 -4325.1398 LINE MINIMIZER BRACKET: DX 0.000517468 0.00103494 DU -0.67561 2.61159 DUDX -2591.92 -41.0811 5097.9 PRESSURE: 2694 -4445.67 -100.651 -65.6083 -100.651 -4432.44 4.88057 -65.6083 4.88057 -4124.51 GPRESSURE: 2694 -4436.4 -104.831 -62.1575 -100.743 -4425.32 6.63939 -68.2151 4.87257 -4120.96 ENERGY: 2694 2588.0789 3608.7919 5560.2250 9.3329 -90783.8857 2297.0203 0.0000 0.0000 0.0000 -76720.4367 0.0000 -76720.4367 -76720.4367 0.0000 -4334.2058 -4327.5568 329585.6008 -4334.2058 -4327.5568 LINE MINIMIZER BRACKET: DX 0.000103494 0.000931442 DU -0.00347927 2.61507 DUDX -41.0811 470.243 5097.9 PRESSURE: 2695 -4446.08 -100.674 -65.605 -100.674 -4432.44 4.67558 -65.605 4.67558 -4124.54 GPRESSURE: 2695 -4436.77 -104.812 -62.2147 -100.733 -4425.44 6.37724 -68.2529 4.6497 -4120.81 ENERGY: 2695 2588.0376 3608.8478 5560.2203 9.3342 -90783.7610 2296.8758 0.0000 0.0000 0.0000 -76720.4452 0.0000 -76720.4452 -76720.4452 0.0000 -4334.3510 -4327.6757 329585.6008 -4334.3510 -4327.6757 LINE MINIMIZER BRACKET: DX 5.51994e-05 4.82942e-05 DU -0.0119596 0.00848037 DUDX -41.0811 231.646 470.243 PRESSURE: 2696 -4446.2 -100.68 -65.6141 -100.68 -4432.43 4.61799 -65.6141 4.61799 -4124.53 GPRESSURE: 2696 -4436.88 -104.805 -62.2421 -100.729 -4425.47 6.30241 -68.2737 4.5876 -4120.75 ENERGY: 2696 2588.0270 3608.8649 5560.2190 9.3346 -90783.7162 2296.8333 0.0000 0.0000 0.0000 -76720.4375 0.0000 -76720.4375 -76720.4375 0.0000 -4334.3863 -4327.7015 329585.6008 -4334.3863 -4327.7015 LINE MINIMIZER BRACKET: DX 1.42611e-05 4.82942e-05 DU -0.00770129 0.00848037 DUDX 161.214 231.646 470.243 PRESSURE: 2697 -4446.08 -100.674 -65.605 -100.674 -4432.44 4.67558 -65.605 4.67558 -4124.54 GPRESSURE: 2697 -4436.77 -104.812 -62.2147 -100.733 -4425.44 6.37724 -68.2529 4.6497 -4120.81 ENERGY: 2697 2588.0376 3608.8478 5560.2203 9.3342 -90783.7610 2296.8758 0.0000 0.0000 0.0000 -76720.4452 0.0000 -76720.4452 -76720.4452 0.0000 -4334.3510 -4327.6757 329585.6008 -4334.3510 -4327.6757 LINE MINIMIZER REDUCING GRADIENT FROM 4486.78 TO 4.48678 PRESSURE: 2698 -4443.38 -99.0303 -66.2424 -99.0303 -4429.77 5.4754 -66.2424 5.4754 -4130.54 GPRESSURE: 2698 -4433.98 -103.883 -63.2916 -100.35 -4422.12 6.89148 -68.707 5.0774 -4124.39 ENERGY: 2698 2587.9627 3609.0897 5560.2009 9.2516 -90787.2092 2298.5003 0.0000 0.0000 0.0000 -76722.2041 0.0000 -76722.2041 -76722.2041 0.0000 -4334.5609 -4326.8324 329585.6008 -4334.5609 -4326.8324 PRESSURE: 2699 -4441.71 -97.409 -66.8076 -97.409 -4428.21 6.30561 -66.8076 6.30561 -4137.5 GPRESSURE: 2699 -4431.26 -102.961 -64.3013 -99.9706 -4418.93 7.46248 -69.0859 5.5631 -4128.08 ENERGY: 2699 2588.7939 3609.6150 5560.1958 9.1813 -90790.7314 2300.2209 0.0000 0.0000 0.0000 -76722.7245 0.0000 -76722.7245 -76722.7245 0.0000 -4335.8036 -4326.0867 329585.6008 -4335.8036 -4326.0867 PRESSURE: 2700 -4441.34 -94.4039 -67.9917 -94.4039 -4428.15 7.73077 -67.9917 7.73077 -4154.39 GPRESSURE: 2700 -4425.9 -101.293 -66.3752 -99.366 -4412.65 8.46416 -69.8841 6.4147 -4135.82 TIMING: 2700 CPU: 1072.92, 0.382828/step Wall: 1072.92, 0.382828/step, 0.138243 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700 2593.1817 3611.5164 5560.2294 9.0788 -90797.9264 2303.9634 0.0000 0.0000 0.0000 -76719.9567 0.0000 -76719.9567 -76719.9567 0.0000 -4341.2942 -4324.7886 329585.6008 -4341.2942 -4324.7886 LINE MINIMIZER BRACKET: DX 0.000536296 0.00107259 DU -0.520422 2.76776 DUDX -2148.4 199.298 4930.17 PRESSURE: 2701 -4441.81 -97.5601 -66.7605 -97.5601 -4428.34 6.23304 -66.7605 6.23304 -4136.76 GPRESSURE: 2701 -4431.5 -103.042 -64.2101 -99.9976 -4419.27 7.4154 -69.0568 5.52423 -4127.71 ENERGY: 2701 2588.6700 3609.5497 5560.1957 9.1878 -90790.3799 2300.0444 0.0000 0.0000 0.0000 -76722.7323 0.0000 -76722.7323 -76722.7323 0.0000 -4335.6377 -4326.1622 329585.6008 -4335.6377 -4326.1622 LINE MINIMIZER BRACKET: DX 0.000482666 5.36296e-05 DU -0.528236 0.00781365 DUDX -2148.4 -35.8776 199.298 PRESSURE: 2702 -4441.79 -97.5395 -66.7662 -97.5395 -4428.34 6.24272 -66.7662 6.24272 -4136.85 GPRESSURE: 2702 -4431.48 -103.028 -64.2202 -99.9892 -4419.25 7.42192 -69.0611 5.53048 -4127.76 ENERGY: 2702 2588.6820 3609.5561 5560.1957 9.1871 -90790.4192 2300.0620 0.0000 0.0000 0.0000 -76722.7363 0.0000 -76722.7363 -76722.7363 0.0000 -4335.6587 -4326.1595 329585.6008 -4335.6587 -4326.1595 LINE MINIMIZER BRACKET: DX 5.36296e-06 4.82666e-05 DU -0.00400651 0.0118202 DUDX -35.8776 -12.3301 199.298 PRESSURE: 2703 -4441.78 -97.5285 -66.7674 -97.5285 -4428.33 6.24863 -66.7674 6.24863 -4136.91 GPRESSURE: 2703 -4431.45 -103.024 -64.2254 -99.9901 -4419.22 7.42578 -69.0605 5.53314 -4127.79 ENERGY: 2703 2588.6928 3609.5619 5560.1957 9.1866 -90790.4516 2300.0779 0.0000 0.0000 0.0000 -76722.7368 0.0000 -76722.7368 -76722.7368 0.0000 -4335.6744 -4326.1537 329585.6008 -4335.6744 -4326.1537 LINE MINIMIZER BRACKET: DX 4.82666e-06 4.344e-05 DU -0.000493309 0.0123135 DUDX -12.3301 8.83589 199.298 PRESSURE: 2704 -4441.78 -97.5285 -66.7677 -97.5285 -4428.33 6.24963 -66.7677 6.24963 -4136.91 GPRESSURE: 2704 -4431.46 -103.023 -64.2252 -99.9887 -4419.23 7.4269 -69.0611 5.53459 -4127.79 ENERGY: 2704 2588.6917 3609.5613 5560.1957 9.1866 -90790.4502 2300.0763 0.0000 0.0000 0.0000 -76722.7385 0.0000 -76722.7385 -76722.7385 0.0000 -4335.6749 -4326.1563 329585.6008 -4335.6749 -4326.1563 LINE MINIMIZER BRACKET: DX 4.344e-06 4.82666e-07 DU -0.00221633 0.00172302 DUDX -12.3301 6.7231 8.83589 PRESSURE: 2705 -4441.78 -97.5297 -66.7672 -97.5297 -4428.33 6.24904 -66.7672 6.24904 -4136.9 GPRESSURE: 2705 -4431.46 -103.024 -64.2244 -99.989 -4419.23 7.4265 -69.0608 5.53424 -4127.78 ENERGY: 2705 2588.6907 3609.5608 5560.1957 9.1867 -90790.4473 2300.0749 0.0000 0.0000 0.0000 -76722.7385 0.0000 -76722.7385 -76722.7385 0.0000 -4335.6735 -4326.1569 329585.6008 -4335.6735 -4326.1569 LINE MINIMIZER BRACKET: DX 4.344e-07 4.82666e-07 DU -2.78267e-05 0.00172302 DUDX 4.81815 6.7231 8.83589 PRESSURE: 2706 -4441.78 -97.5285 -66.7677 -97.5285 -4428.33 6.24963 -66.7677 6.24963 -4136.91 GPRESSURE: 2706 -4431.46 -103.023 -64.2252 -99.9887 -4419.23 7.4269 -69.0611 5.53459 -4127.79 ENERGY: 2706 2588.6917 3609.5613 5560.1957 9.1866 -90790.4502 2300.0763 0.0000 0.0000 0.0000 -76722.7385 0.0000 -76722.7385 -76722.7385 0.0000 -4335.6749 -4326.1563 329585.6008 -4335.6749 -4326.1563 LINE MINIMIZER REDUCING GRADIENT FROM 4951.1 TO 4.9511 PRESSURE: 2707 -4442.62 -98.1833 -66.3285 -98.1833 -4424.17 6.62814 -66.3285 6.62814 -4124.13 GPRESSURE: 2707 -4433.39 -102.751 -64.4035 -100.931 -4416.77 6.79191 -68.7176 4.79568 -4114.5 ENERGY: 2707 2589.4087 3610.2654 5560.1113 9.1049 -90795.1271 2301.6552 0.0000 0.0000 0.0000 -76724.5817 0.0000 -76724.5817 -76724.5817 0.0000 -4330.3058 -4321.5519 329585.6008 -4330.3058 -4321.5519 PRESSURE: 2708 -4444.52 -98.8915 -65.8585 -98.8915 -4421.19 6.98563 -65.8585 6.98563 -4112.36 GPRESSURE: 2708 -4435.39 -102.495 -64.5654 -101.881 -4414.46 6.163 -68.3604 4.07227 -4101.3 ENERGY: 2708 2591.1438 3611.2679 5560.0479 9.0405 -90799.8652 2303.3326 0.0000 0.0000 0.0000 -76725.0326 0.0000 -76725.0326 -76725.0326 0.0000 -4326.0243 -4317.0496 329585.6008 -4326.0243 -4317.0496 PRESSURE: 2709 -4451.73 -100.478 -64.6592 -100.478 -4418.5 7.61418 -64.6592 7.61418 -4092.28 GPRESSURE: 2709 -4439.78 -102.05 -64.6698 -103.84 -4410.03 4.91883 -67.4136 2.64596 -4075.58 ENERGY: 2709 2597.6740 3614.1681 5559.9839 8.9630 -90809.6296 2306.9961 0.0000 0.0000 0.0000 -76721.8446 0.0000 -76721.8446 -76721.8446 0.0000 -4320.8369 -4308.4636 329585.6008 -4320.8369 -4308.4636 LINE MINIMIZER BRACKET: DX 0.000517118 0.00103424 DU -0.450833 3.18799 DUDX -2249.5 460.11 5908.26 PRESSURE: 2710 -4444.15 -98.763 -65.9582 -98.763 -4421.61 6.92203 -65.9582 6.92203 -4114.32 GPRESSURE: 2710 -4435.08 -102.535 -64.5523 -101.714 -4414.84 6.26618 -68.4387 4.19098 -4103.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 2590.7713 3611.0734 5560.0574 9.0504 -90799.0511 2303.0357 0.0000 0.0000 0.0000 -76725.0630 0.0000 -76725.0630 -76725.0630 0.0000 -4326.6964 -4317.8307 329585.6008 -4326.6964 -4317.8307 LINE MINIMIZER BRACKET: DX 0.0004278 8.93185e-05 DU -0.481215 0.0303826 DUDX -2249.5 -8.5698 460.11 PRESSURE: 2711 -4444.19 -98.7728 -65.9526 -98.7728 -4421.56 6.93222 -65.9526 6.93222 -4114.13 GPRESSURE: 2711 -4435.11 -102.528 -64.5577 -101.728 -4414.8 6.2605 -68.4353 4.18359 -4103.35 ENERGY: 2711 2590.8072 3611.0925 5560.0564 9.0494 -90799.1309 2303.0652 0.0000 0.0000 0.0000 -76725.0602 0.0000 -76725.0602 -76725.0602 0.0000 -4326.6259 -4317.7502 329585.6008 -4326.6259 -4317.7502 LINE MINIMIZER BRACKET: DX 0.0004278 8.93185e-06 DU -0.481215 0.00273537 DUDX -2249.5 -8.5698 38.2704 PRESSURE: 2712 -4444.15 -98.7629 -65.9607 -98.7629 -4421.61 6.91952 -65.9607 6.91952 -4114.3 GPRESSURE: 2712 -4435.07 -102.533 -64.5558 -101.715 -4414.84 6.26218 -68.4413 4.18684 -4103.55 ENERGY: 2712 2590.7749 3611.0753 5560.0573 9.0503 -90799.0574 2303.0386 0.0000 0.0000 0.0000 -76725.0610 0.0000 -76725.0610 -76725.0610 0.0000 -4326.6873 -4317.8207 329585.6008 -4326.6873 -4317.8207 LINE MINIMIZER BRACKET: DX 0.0004278 8.93185e-07 DU -0.481215 0.00191772 DUDX -2249.5 -8.5698 -3.88922 PRESSURE: 2713 -4444.15 -98.763 -65.9582 -98.763 -4421.61 6.92203 -65.9582 6.92203 -4114.32 GPRESSURE: 2713 -4435.08 -102.535 -64.5523 -101.714 -4414.84 6.26618 -68.4387 4.19098 -4103.58 ENERGY: 2713 2590.7713 3611.0734 5560.0574 9.0504 -90799.0511 2303.0357 0.0000 0.0000 0.0000 -76725.0630 0.0000 -76725.0630 -76725.0630 0.0000 -4326.6964 -4317.8307 329585.6008 -4326.6964 -4317.8307 LINE MINIMIZER REDUCING GRADIENT FROM 4722.75 TO 4.72275 PRESSURE: 2714 -4433.62 -99.8249 -66.3417 -99.8249 -4414.98 6.55027 -66.3417 6.55027 -4110.64 GPRESSURE: 2714 -4430.17 -101.817 -65.4502 -100.906 -4413.24 4.89483 -69.3032 2.90128 -4103.46 ENERGY: 2714 2589.8210 3611.5502 5559.9514 9.0837 -90802.1512 2304.7417 0.0000 0.0000 0.0000 -76727.0032 0.0000 -76727.0032 -76727.0032 0.0000 -4319.7439 -4315.6228 329585.6008 -4319.7439 -4315.6228 PRESSURE: 2715 -4424.2 -100.898 -66.6982 -100.898 -4409.52 6.16883 -66.6982 6.16883 -4108.05 GPRESSURE: 2715 -4425.41 -101.082 -66.3377 -100.085 -4411.81 3.53181 -70.1527 1.62442 -4103.57 ENERGY: 2715 2589.6142 3612.2715 5559.8638 9.1460 -90805.3976 2306.5362 0.0000 0.0000 0.0000 -76727.9659 0.0000 -76727.9659 -76727.9659 0.0000 -4313.9205 -4313.5960 329585.6008 -4313.9205 -4313.5960 PRESSURE: 2716 -4408.18 -103.155 -67.1923 -103.155 -4401.57 5.15518 -67.1923 5.15518 -4105.26 GPRESSURE: 2716 -4415.79 -99.6655 -67.9629 -98.4835 -4408.97 0.624877 -71.6891 -1.0814 -4103.53 ENERGY: 2716 2591.4325 3614.4468 5559.7437 9.3577 -90811.7778 2310.4017 0.0000 0.0000 0.0000 -76726.3953 0.0000 -76726.3953 -76726.3953 0.0000 -4305.0045 -4309.4297 329585.6008 -4305.0045 -4309.4297 LINE MINIMIZER BRACKET: DX 0.000526362 0.00105272 DU -0.962745 1.57059 DUDX -2682.33 -637.394 3475.43 PRESSURE: 2717 -4421.61 -101.245 -66.7699 -101.245 -4408.07 6.01241 -66.7699 6.01241 -4107.44 GPRESSURE: 2717 -4424.03 -100.883 -66.5729 -99.8613 -4411.38 3.08787 -70.3753 1.20465 -4103.59 ENERGY: 2717 2589.6969 3612.5350 5559.8411 9.1703 -90806.3777 2307.0910 0.0000 0.0000 0.0000 -76728.0434 0.0000 -76728.0434 -76728.0434 0.0000 -4312.3729 -4313.0005 329585.6008 -4312.3729 -4313.0005 LINE MINIMIZER BRACKET: DX 0.000157562 0.000895163 DU -0.077517 1.64811 DUDX -637.394 -24.3087 3475.43 PRESSURE: 2718 -4420.18 -101.433 -66.822 -101.433 -4407.3 5.89706 -66.822 5.89706 -4107.12 GPRESSURE: 2718 -4423.24 -100.763 -66.7199 -99.7225 -4411.15 2.80971 -70.5156 0.942584 -4103.6 ENERGY: 2718 2589.7736 3612.6944 5559.8290 9.1853 -90806.9352 2307.4098 0.0000 0.0000 0.0000 -76728.0432 0.0000 -76728.0432 -76728.0432 0.0000 -4311.5325 -4312.6637 329585.6008 -4311.5325 -4312.6637 LINE MINIMIZER BRACKET: DX 0.000157562 8.95163e-05 DU -0.077517 0.000255061 DUDX -637.394 -24.3087 324.383 LINE MINIMIZER REDUCING GRADIENT FROM 5393.79 TO 5.39379 PRESSURE: 2719 -4414.34 -102.416 -67.015 -102.416 -4401.61 5.09001 -67.015 5.09001 -4104.9 GPRESSURE: 2719 -4421.26 -101.7 -67.4538 -100 -4407.9 2.90729 -70.865 1.6212 -4105.53 ENERGY: 2719 2587.9754 3613.5843 5559.7408 9.3208 -90810.0836 2309.6265 0.0000 0.0000 0.0000 -76729.8357 0.0000 -76729.8357 -76729.8357 0.0000 -4306.9528 -4311.5611 329585.6008 -4306.9528 -4311.5611 PRESSURE: 2720 -4409.86 -103.467 -67.1193 -103.467 -4397.33 4.15961 -67.1193 4.15961 -4104.05 GPRESSURE: 2720 -4419.44 -102.671 -68.1209 -100.305 -4404.84 2.90498 -71.1498 2.20004 -4107.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 2587.0917 3614.7420 5559.6690 9.4855 -90813.3986 2311.9482 0.0000 0.0000 0.0000 -76730.4621 0.0000 -76730.4621 -76730.4621 0.0000 -4303.7447 -4310.6694 329585.6008 -4303.7447 -4310.6694 PRESSURE: 2721 -4404.5 -105.588 -67.0982 -105.588 -4392.65 2.24881 -67.0982 2.24881 -4105.81 GPRESSURE: 2721 -4415.87 -104.509 -69.2759 -100.813 -4398.98 2.92217 -71.5141 3.43188 -4112.4 ENERGY: 2721 2588.0721 3617.8620 5559.5746 9.9036 -90820.1485 2316.9225 0.0000 0.0000 0.0000 -76727.8138 0.0000 -76727.8138 -76727.8138 0.0000 -4300.9867 -4309.0804 329585.6008 -4300.9867 -4309.0804 LINE MINIMIZER BRACKET: DX 0.000471867 0.000943735 DU -0.626374 2.64833 DUDX -2688.19 26.8011 5502.19 PRESSURE: 2722 -4410.27 -103.365 -67.1062 -103.365 -4397.68 4.25676 -67.1062 4.25676 -4104.08 GPRESSURE: 2722 -4419.64 -102.575 -68.0509 -100.28 -4405.12 2.90725 -71.1192 2.14527 -4107.51 ENERGY: 2722 2587.1389 3614.6142 5559.6755 9.4677 -90813.0663 2311.7112 0.0000 0.0000 0.0000 -76730.4588 0.0000 -76730.4588 -76730.4588 0.0000 -4304.0117 -4310.7565 329585.6008 -4304.0117 -4310.7565 LINE MINIMIZER BRACKET: DX 4.71867e-05 0.000943735 DU -0.0032719 2.64833 DUDX -245.23 26.8011 5502.19 PRESSURE: 2723 -4409.91 -103.452 -67.1191 -103.452 -4397.37 4.1722 -67.1191 4.1722 -4104.06 GPRESSURE: 2723 -4419.47 -102.656 -68.1121 -100.302 -4404.87 2.90436 -71.147 2.19161 -4107.71 ENERGY: 2723 2587.0977 3614.7240 5559.6699 9.4830 -90813.3533 2311.9151 0.0000 0.0000 0.0000 -76730.4636 0.0000 -76730.4636 -76730.4636 0.0000 -4303.7825 -4310.6830 329585.6008 -4303.7825 -4310.6830 LINE MINIMIZER BRACKET: DX 4.06096e-05 6.57713e-06 DU -0.00471972 0.00144782 DUDX -245.23 -11.0822 26.8011 PRESSURE: 2724 -4409.91 -103.454 -67.1182 -103.454 -4397.37 4.17115 -67.1182 4.17115 -4104.06 GPRESSURE: 2724 -4419.46 -102.658 -68.1119 -100.303 -4404.87 2.90468 -71.1463 2.19257 -4107.71 ENERGY: 2724 2587.0971 3614.7258 5559.6698 9.4832 -90813.3577 2311.9184 0.0000 0.0000 0.0000 -76730.4632 0.0000 -76730.4632 -76730.4632 0.0000 -4303.7785 -4310.6815 329585.6008 -4303.7785 -4310.6815 LINE MINIMIZER BRACKET: DX 4.06096e-05 6.57713e-07 DU -0.00471972 0.000319105 DUDX -245.23 -11.0822 -7.28792 PRESSURE: 2725 -4409.91 -103.452 -67.1191 -103.452 -4397.37 4.1722 -67.1191 4.1722 -4104.06 GPRESSURE: 2725 -4419.47 -102.656 -68.1121 -100.302 -4404.87 2.90436 -71.147 2.19161 -4107.71 ENERGY: 2725 2587.0977 3614.7240 5559.6699 9.4830 -90813.3533 2311.9151 0.0000 0.0000 0.0000 -76730.4636 0.0000 -76730.4636 -76730.4636 0.0000 -4303.7825 -4310.6830 329585.6008 -4303.7825 -4310.6830 LINE MINIMIZER REDUCING GRADIENT FROM 4915.79 TO 4.91579 PRESSURE: 2726 -4414.04 -103.159 -68.1261 -103.159 -4400.21 2.53802 -68.1261 2.53802 -4094.32 GPRESSURE: 2726 -4421.91 -103.308 -68.5721 -100.863 -4404.22 3.45678 -70.8424 3.22447 -4098.99 ENERGY: 2726 2586.9780 3615.5309 5559.6008 9.5267 -90817.6312 2313.7440 0.0000 0.0000 0.0000 -76732.2509 0.0000 -76732.2509 -76732.2509 0.0000 -4302.8588 -4308.3722 329585.6008 -4302.8588 -4308.3722 PRESSURE: 2727 -4419.28 -102.88 -69.0563 -102.88 -4404.28 0.914863 -69.0563 0.914863 -4085.6 GPRESSURE: 2727 -4424.45 -103.93 -68.9796 -101.402 -4403.74 4.04124 -70.4802 4.30169 -4090.36 ENERGY: 2727 2587.8613 3616.6112 5559.5455 9.5845 -90821.9742 2315.6600 0.0000 0.0000 0.0000 -76732.7117 0.0000 -76732.7117 -76732.7117 0.0000 -4303.0551 -4306.1812 329585.6008 -4303.0551 -4306.1812 PRESSURE: 2728 -4433.08 -102.287 -70.9104 -102.287 -4415.78 -2.44712 -70.9104 -2.44712 -4071.21 GPRESSURE: 2728 -4429.79 -105.048 -69.8593 -102.349 -4402.95 5.15307 -69.806 6.4268 -4073.39 ENERGY: 2728 2592.6382 3619.5921 5559.4765 9.7424 -90830.7637 2319.7648 0.0000 0.0000 0.0000 -76729.5498 0.0000 -76729.5498 -76729.5498 0.0000 -4306.6902 -4302.0448 329585.6008 -4306.6902 -4302.0448 LINE MINIMIZER BRACKET: DX 0.00051014 0.00102028 DU -0.460741 3.16186 DUDX -2272.01 377.892 5699.58 PRESSURE: 2729 -4418.46 -102.886 -68.9257 -102.886 -4403.61 1.14173 -68.9257 1.14173 -4086.83 GPRESSURE: 2729 -4424.09 -103.805 -68.9234 -101.289 -4403.8 3.94135 -70.5398 4.12778 -4091.64 ENERGY: 2729 2587.6680 3616.4346 5559.5528 9.5751 -90821.3385 2315.3718 0.0000 0.0000 0.0000 -76732.7362 0.0000 -76732.7362 -76732.7362 0.0000 -4302.9664 -4306.5070 329585.6008 -4302.9664 -4306.5070 LINE MINIMIZER BRACKET: DX 0.000434898 7.52417e-05 DU -0.485239 0.0244986 DUDX -2272.01 -13.2363 377.892 PRESSURE: 2730 -4418.54 -102.889 -68.9406 -102.889 -4403.67 1.11726 -68.9406 1.11726 -4086.71 GPRESSURE: 2730 -4424.13 -103.821 -68.9306 -101.303 -4403.79 3.94958 -70.5358 4.14333 -4091.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 2587.6863 3616.4520 5559.5521 9.5760 -90821.4016 2315.4005 0.0000 0.0000 0.0000 -76732.7346 0.0000 -76732.7346 -76732.7346 0.0000 -4302.9737 -4306.4736 329585.6008 -4302.9737 -4306.4736 LINE MINIMIZER BRACKET: DX 0.000434898 7.52417e-06 DU -0.485239 0.00158857 DUDX -2272.01 -13.2363 25.9402 PRESSURE: 2731 -4418.47 -102.886 -68.9275 -102.886 -4403.61 1.13851 -68.9275 1.13851 -4086.82 GPRESSURE: 2731 -4424.09 -103.806 -68.9245 -101.29 -4403.79 3.94141 -70.5396 4.12841 -4091.62 ENERGY: 2731 2587.6698 3616.4364 5559.5528 9.5752 -90821.3444 2315.3747 0.0000 0.0000 0.0000 -76732.7356 0.0000 -76732.7356 -76732.7356 0.0000 -4302.9666 -4306.5032 329585.6008 -4302.9666 -4306.5032 LINE MINIMIZER BRACKET: DX 0.000434898 7.52417e-07 DU -0.485239 0.000595472 DUDX -2272.01 -13.2363 -9.33214 PRESSURE: 2732 -4418.46 -102.886 -68.9257 -102.886 -4403.61 1.14173 -68.9257 1.14173 -4086.83 GPRESSURE: 2732 -4424.09 -103.805 -68.9234 -101.289 -4403.8 3.94135 -70.5398 4.12778 -4091.64 ENERGY: 2732 2587.6680 3616.4346 5559.5528 9.5751 -90821.3385 2315.3718 0.0000 0.0000 0.0000 -76732.7362 0.0000 -76732.7362 -76732.7362 0.0000 -4302.9664 -4306.5070 329585.6008 -4302.9664 -4306.5070 LINE MINIMIZER REDUCING GRADIENT FROM 5077.37 TO 5.07737 PRESSURE: 2733 -4423.17 -102.122 -69.5865 -102.122 -4407.72 1.35979 -69.5865 1.35979 -4094.25 GPRESSURE: 2733 -4424.65 -103.239 -68.721 -100.595 -4402.81 4.45389 -69.9337 4.95611 -4094.73 ENERGY: 2733 2588.4087 3616.7039 5559.5187 9.5334 -90826.2043 2317.3431 0.0000 0.0000 0.0000 -76734.6965 0.0000 -76734.6965 -76734.6965 0.0000 -4308.3781 -4307.3931 329585.6008 -4308.3781 -4307.3931 PRESSURE: 2734 -4428.99 -101.335 -70.2376 -101.335 -4412.9 1.51187 -70.2376 1.51187 -4102.63 GPRESSURE: 2734 -4425.27 -102.611 -68.5296 -99.8341 -4401.82 4.92322 -69.3415 5.74972 -4097.85 ENERGY: 2734 2589.8814 3617.2401 5559.5046 9.5174 -90831.0786 2319.3954 0.0000 0.0000 0.0000 -76735.5396 0.0000 -76735.5396 -76735.5396 0.0000 -4314.8383 -4308.3151 329585.6008 -4314.8383 -4308.3151 PRESSURE: 2735 -4443.97 -99.8405 -71.2436 -99.8405 -4426.94 1.73793 -71.2436 1.73793 -4122.61 GPRESSURE: 2735 -4426.74 -101.305 -67.9323 -98.2601 -4400.34 5.86603 -67.9147 7.35262 -4104.51 ENERGY: 2735 2595.0292 3619.1133 5559.5363 9.5632 -90841.0906 2323.7552 0.0000 0.0000 0.0000 -76734.0934 0.0000 -76734.0934 -76734.0934 0.0000 -4331.1739 -4310.5304 329585.6008 -4331.1739 -4310.5304 LINE MINIMIZER BRACKET: DX 0.000497238 0.000994476 DU -0.84314 1.44627 DUDX -2901.02 -716.265 3687.24 PRESSURE: 2736 -4431.18 -101.111 -70.4351 -101.111 -4414.88 1.52785 -70.4351 1.52785 -4105.61 GPRESSURE: 2736 -4425.52 -102.431 -68.4551 -99.6114 -4401.54 5.05046 -69.1303 5.98391 -4098.89 ENERGY: 2736 2590.5282 3617.4756 5559.5043 9.5178 -90832.7108 2320.0910 0.0000 0.0000 0.0000 -76735.5939 0.0000 -76735.5939 -76735.5939 0.0000 -4317.2254 -4308.6514 329585.6008 -4317.2254 -4308.6514 LINE MINIMIZER BRACKET: DX 0.000164084 0.000830393 DU -0.0542275 1.50049 DUDX -716.265 6.67966 3687.24 PRESSURE: 2737 -4430.96 -101.146 -70.41 -101.146 -4414.68 1.53077 -70.41 1.53077 -4105.32 GPRESSURE: 2737 -4425.49 -102.462 -68.4569 -99.6458 -4401.57 5.04208 -69.1465 5.96464 -4098.8 ENERGY: 2737 2590.4599 3617.4508 5559.5043 9.5176 -90832.5501 2320.0210 0.0000 0.0000 0.0000 -76735.5965 0.0000 -76735.5965 -76735.5965 0.0000 -4316.9846 -4308.6206 329585.6008 -4316.9846 -4308.6206 LINE MINIMIZER BRACKET: DX 0.000147675 1.64084e-05 DU -0.056868 0.00264056 DUDX -716.265 -65.7063 6.67966 PRESSURE: 2738 -4430.99 -101.143 -70.4169 -101.143 -4414.71 1.52869 -70.4169 1.52869 -4105.36 GPRESSURE: 2738 -4425.5 -102.459 -68.4598 -99.6423 -4401.56 5.04157 -69.1476 5.96527 -4098.81 ENERGY: 2738 2590.4698 3617.4544 5559.5043 9.5177 -90832.5745 2320.0311 0.0000 0.0000 0.0000 -76735.5973 0.0000 -76735.5973 -76735.5973 0.0000 -4317.0207 -4308.6264 329585.6008 -4317.0207 -4308.6264 LINE MINIMIZER BRACKET: DX 2.37858e-06 1.40298e-05 DU -0.00076421 0.00340477 DUDX -65.7063 -55.2039 6.67966 PRESSURE: 2739 -4431.01 -101.137 -70.4182 -101.137 -4414.72 1.53331 -70.4182 1.53331 -4105.38 GPRESSURE: 2739 -4425.5 -102.454 -68.4588 -99.6369 -4401.56 5.04697 -69.1456 5.9717 -4098.82 ENERGY: 2739 2590.4756 3617.4565 5559.5043 9.5177 -90832.5867 2320.0371 0.0000 0.0000 0.0000 -76735.5956 0.0000 -76735.5956 -76735.5956 0.0000 -4317.0395 -4308.6272 329585.6008 -4317.0395 -4308.6272 LINE MINIMIZER BRACKET: DX 2.37858e-06 1.40298e-06 DU -0.00076421 0.00168752 DUDX -65.7063 -55.2039 -48.9949 PRESSURE: 2740 -4430.99 -101.143 -70.4169 -101.143 -4414.71 1.52869 -70.4169 1.52869 -4105.36 GPRESSURE: 2740 -4425.5 -102.459 -68.4598 -99.6423 -4401.56 5.04157 -69.1476 5.96527 -4098.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 2590.4698 3617.4544 5559.5043 9.5177 -90832.5745 2320.0311 0.0000 0.0000 0.0000 -76735.5973 0.0000 -76735.5973 -76735.5973 0.0000 -4317.0207 -4308.6264 329585.6008 -4317.0207 -4308.6264 LINE MINIMIZER REDUCING GRADIENT FROM 5144.46 TO 5.14446 PRESSURE: 2741 -4432.29 -100.593 -69.2221 -100.593 -4415.61 3.43438 -69.2221 3.43438 -4108.9 GPRESSURE: 2741 -4425.43 -101.463 -67.6999 -98.9108 -4403.42 5.29755 -68.6978 6.53474 -4102.2 ENERGY: 2741 2590.3806 3616.7489 5559.5047 9.4322 -90835.7443 2322.2102 0.0000 0.0000 0.0000 -76737.4677 0.0000 -76737.4677 -76737.4677 0.0000 -4318.9331 -4310.3510 329585.6008 -4318.9331 -4310.3510 PRESSURE: 2742 -4434.89 -100.168 -68.0704 -100.168 -4417.77 5.23194 -68.0704 5.23194 -4113.62 GPRESSURE: 2742 -4425.63 -100.559 -66.9879 -98.2604 -4405.46 5.45776 -68.2936 7.02255 -4105.85 ENERGY: 2742 2591.1328 3616.3212 5559.5247 9.3702 -90839.0824 2324.4690 0.0000 0.0000 0.0000 -76738.2644 0.0000 -76738.2644 -76738.2644 0.0000 -4322.0927 -4312.3115 329585.6008 -4322.0927 -4312.3115 PRESSURE: 2743 -4443.44 -99.3866 -65.7286 -99.3866 -4425.6 8.7393 -65.7286 8.7393 -4125.81 GPRESSURE: 2743 -4426.22 -98.6926 -65.524 -96.8894 -4409.89 5.74932 -67.4477 7.99877 -4113.13 ENERGY: 2743 2595.1701 3616.2992 5559.6236 9.3168 -90845.8164 2329.2393 0.0000 0.0000 0.0000 -76736.1673 0.0000 -76736.1673 -76736.1673 0.0000 -4331.6191 -4316.4161 329585.6008 -4331.6191 -4316.4161 LINE MINIMIZER BRACKET: DX 0.000492557 0.000985114 DU -0.796739 2.09706 DUDX -2711.76 -270.038 4652.76 PRESSURE: 2744 -4435.55 -100.072 -67.8237 -100.072 -4418.38 5.57333 -67.8237 5.57333 -4114.63 GPRESSURE: 2744 -4425.68 -100.363 -66.8314 -98.1141 -4405.93 5.47261 -68.1973 7.10559 -4106.54 ENERGY: 2744 2591.3844 3616.2689 5559.5311 9.3606 -90839.7550 2324.9307 0.0000 0.0000 0.0000 -76738.2792 0.0000 -76738.2792 -76738.2792 0.0000 -4322.8563 -4312.7152 329585.6008 -4322.8563 -4312.7152 LINE MINIMIZER BRACKET: DX 9.85114e-05 0.000886603 DU -0.0148194 2.11188 DUDX -270.038 219.695 4652.76 PRESSURE: 2745 -4435.35 -100.097 -67.9014 -100.097 -4418.19 5.47296 -67.9014 5.47296 -4114.33 GPRESSURE: 2745 -4425.66 -100.417 -66.8816 -98.1546 -4405.79 5.46919 -68.2301 7.0802 -4106.34 ENERGY: 2745 2591.3062 3616.2833 5559.5291 9.3634 -90839.5547 2324.7933 0.0000 0.0000 0.0000 -76738.2794 0.0000 -76738.2794 -76738.2794 0.0000 -4322.6245 -4312.5943 329585.6008 -4322.6245 -4312.5943 LINE MINIMIZER BRACKET: DX 6.9275e-05 2.92364e-05 DU -0.0149581 0.000138695 DUDX -270.038 74.3217 219.695 LINE MINIMIZER REDUCING GRADIENT FROM 5229.93 TO 5.22993 PRESSURE: 2746 -4430.32 -98.774 -68.867 -98.774 -4415.81 4.47786 -68.867 4.47786 -4102.6 GPRESSURE: 2746 -4422.01 -99.0463 -68.0884 -97.4491 -4406.82 4.18509 -69.3153 6.06607 -4098.16 ENERGY: 2746 2590.6258 3615.2538 5559.5217 9.2480 -90841.4713 2326.7502 0.0000 0.0000 0.0000 -76740.0718 0.0000 -76740.0718 -76740.0718 0.0000 -4316.2419 -4308.9979 329585.6008 -4316.2419 -4308.9979 PRESSURE: 2747 -4426.57 -97.4268 -69.9405 -97.4268 -4414.75 3.57245 -69.9405 3.57245 -4092.11 GPRESSURE: 2747 -4418.57 -97.5994 -69.4075 -96.6756 -4408.09 3.01426 -70.5088 5.16411 -4090.29 ENERGY: 2747 2590.8911 3614.5437 5559.5342 9.1541 -90843.5530 2328.7880 0.0000 0.0000 0.0000 -76740.6419 0.0000 -76740.6419 -76740.6419 0.0000 -4311.1428 -4305.6511 329585.6008 -4311.1428 -4305.6511 PRESSURE: 2748 -4422.3 -95.0502 -71.7008 -95.0502 -4415.86 1.6649 -71.7008 1.6649 -4074.14 GPRESSURE: 2748 -4411.72 -94.9164 -71.7037 -95.3056 -4410.56 0.61537 -72.5098 3.33797 -4074.75 ENERGY: 2748 2594.2644 3614.0819 5559.6189 9.0297 -90847.6316 2333.1212 0.0000 0.0000 0.0000 -76737.5155 0.0000 -76737.5155 -76737.5155 0.0000 -4304.1000 -4299.0083 329585.6008 -4304.1000 -4299.0083 LINE MINIMIZER BRACKET: DX 0.000479138 0.000958277 DU -0.570139 3.12636 DUDX -2429.51 379.701 6032.49 PRESSURE: 2749 -4426.98 -97.5795 -69.8005 -97.5795 -4414.82 3.69794 -69.8005 3.69794 -4093.35 GPRESSURE: 2749 -4419 -97.7666 -69.2393 -96.7615 -4407.94 3.1703 -70.3531 5.28838 -4091.26 ENERGY: 2749 2590.8087 3614.6126 5559.5316 9.1643 -90843.3133 2328.5371 0.0000 0.0000 0.0000 -76740.6590 0.0000 -76740.6590 -76740.6590 0.0000 -4311.7160 -4306.0669 329585.6008 -4311.7160 -4306.0669 LINE MINIMIZER BRACKET: DX 0.000421185 5.79531e-05 DU -0.58721 0.0170707 DUDX -2429.51 39.4065 379.701 PRESSURE: 2750 -4427.28 -97.6943 -69.6988 -97.6943 -4414.87 3.78874 -69.6988 3.78874 -4094.25 GPRESSURE: 2750 -4419.31 -97.8903 -69.1154 -96.8277 -4407.81 3.28375 -70.2411 5.37962 -4091.96 TIMING: 2750 CPU: 1092.15, 0.384671/step Wall: 1092.15, 0.384671/step, 0.133566 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2750 2590.7575 3614.6656 5559.5299 9.1719 -90843.1314 2328.3556 0.0000 0.0000 0.0000 -76740.6509 0.0000 -76740.6509 -76740.6509 0.0000 -4312.1335 -4306.3612 329585.6008 -4312.1335 -4306.3612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 LINE MINIMIZER BRACKET: DX 4.21185e-05 5.79531e-05 DU -0.0080919 0.0170707 DUDX -207.946 39.4065 379.701 WRITING COORDINATES TO DCD FILE AT STEP 2750 WRITING COORDINATES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2751 -4427 -97.59 -69.7878 -97.59 -4414.82 3.70545 -69.7878 3.70545 -4093.44 GPRESSURE: 2751 -4419.03 -97.7773 -69.2244 -96.7671 -4407.92 3.17993 -70.3398 5.29678 -4091.33 ENERGY: 2751 2590.8033 3614.6178 5559.5314 9.1651 -90843.2927 2328.5189 0.0000 0.0000 0.0000 -76740.6561 0.0000 -76740.6561 -76740.6561 0.0000 -4311.7545 -4306.0936 329585.6008 -4311.7545 -4306.0936 LINE MINIMIZER BRACKET: DX 4.21185e-06 5.79531e-05 DU -0.0028171 0.0170707 DUDX 14.6959 39.4065 379.701 PRESSURE: 2752 -4426.98 -97.5795 -69.8005 -97.5795 -4414.82 3.69794 -69.8005 3.69794 -4093.35 GPRESSURE: 2752 -4419 -97.7666 -69.2393 -96.7615 -4407.94 3.1703 -70.3531 5.28838 -4091.26 ENERGY: 2752 2590.8087 3614.6126 5559.5316 9.1643 -90843.3133 2328.5371 0.0000 0.0000 0.0000 -76740.6590 0.0000 -76740.6590 -76740.6590 0.0000 -4311.7160 -4306.0669 329585.6008 -4311.7160 -4306.0669 LINE MINIMIZER REDUCING GRADIENT FROM 4792.25 TO 4.79225 PRESSURE: 2753 -4421.5 -97.8804 -70.6714 -97.8804 -4406.79 3.95923 -70.6714 3.95923 -4092.57 GPRESSURE: 2753 -4414.67 -99.0489 -69.579 -98.0397 -4400.42 4.02115 -69.8396 6.37652 -4089.24 ENERGY: 2753 2590.1987 3614.1378 5559.5026 9.1024 -90845.8028 2330.3973 0.0000 0.0000 0.0000 -76742.4639 0.0000 -76742.4639 -76742.4639 0.0000 -4306.9521 -4301.4435 329585.6008 -4306.9521 -4301.4435 PRESSURE: 2754 -4416.84 -98.2148 -71.5049 -98.2148 -4399.8 4.29253 -71.5049 4.29253 -4092.77 GPRESSURE: 2754 -4410.2 -100.336 -69.893 -99.319 -4392.97 4.95455 -69.2964 7.56437 -4087.34 ENERGY: 2754 2590.4208 3613.9052 5559.4909 9.0603 -90848.2727 2332.3320 0.0000 0.0000 0.0000 -76743.0635 0.0000 -76743.0635 -76743.0635 0.0000 -4303.1404 -4296.8355 329585.6008 -4303.1404 -4296.8355 PRESSURE: 2755 -4410.72 -98.7948 -73.1521 -98.7948 -4389.28 4.7605 -73.1521 4.7605 -4096.08 GPRESSURE: 2755 -4401.58 -102.739 -70.5325 -101.684 -4378.53 6.68693 -68.2094 9.81073 -4083.86 ENERGY: 2755 2593.3651 3614.1664 5559.5195 9.0356 -90853.4372 2336.4373 0.0000 0.0000 0.0000 -76740.9135 0.0000 -76740.9135 -76740.9135 0.0000 -4298.6949 -4287.9920 329585.6008 -4298.6949 -4287.9920 LINE MINIMIZER BRACKET: DX 0.000498959 0.000997918 DU -0.599597 2.15007 DUDX -2496.74 -195.476 4436.5 PRESSURE: 2756 -4416.08 -98.2578 -71.6546 -98.2578 -4398.6 4.3306 -71.6546 4.3306 -4092.88 GPRESSURE: 2756 -4409.35 -100.567 -69.9392 -99.5463 -4391.55 5.11699 -69.1716 7.7751 -4086.93 ENERGY: 2756 2590.5651 3613.8878 5559.4906 9.0543 -90848.7870 2332.7281 0.0000 0.0000 0.0000 -76743.0612 0.0000 -76743.0612 -76743.0612 0.0000 -4302.5187 -4295.9426 329585.6008 -4302.5187 -4295.9426 LINE MINIMIZER BRACKET: DX 0.000498959 9.97918e-05 DU -0.599597 0.00236542 DUDX -2496.74 -195.476 265.811 PRESSURE: 2757 -4416.5 -98.2232 -71.5722 -98.2232 -4399.26 4.3239 -71.5722 4.3239 -4092.82 GPRESSURE: 2757 -4409.82 -100.428 -69.9127 -99.4101 -4392.33 5.04112 -69.2411 7.67135 -4087.16 ENERGY: 2757 2590.4810 3613.8963 5559.4907 9.0575 -90848.5022 2332.5083 0.0000 0.0000 0.0000 -76743.0685 0.0000 -76743.0685 -76743.0685 0.0000 -4302.8585 -4296.4370 329585.6008 -4302.8585 -4296.4370 LINE MINIMIZER BRACKET: DX 4.44998e-05 5.5292e-05 DU -0.00499258 0.007358 DUDX -195.476 10.0286 265.811 PRESSURE: 2758 -4416.53 -98.2218 -71.5652 -98.2218 -4399.32 4.31868 -71.5652 4.31868 -4092.82 GPRESSURE: 2758 -4409.85 -100.419 -69.9106 -99.4004 -4392.4 5.03017 -69.2459 7.65843 -4087.18 ENERGY: 2758 2590.4747 3613.8971 5559.4907 9.0578 -90848.4808 2332.4906 0.0000 0.0000 0.0000 -76743.0700 0.0000 -76743.0700 -76743.0700 0.0000 -4302.8883 -4296.4787 329585.6008 -4302.8883 -4296.4787 LINE MINIMIZER BRACKET: DX 4.00499e-05 4.44998e-06 DU -0.00651405 0.00152147 DUDX -195.476 -10.5258 10.0286 PRESSURE: 2759 -4416.52 -98.2206 -71.565 -98.2206 -4399.3 4.32004 -71.565 4.32004 -4092.82 GPRESSURE: 2759 -4409.85 -100.418 -69.91 -99.3999 -4392.39 5.03215 -69.2446 7.66054 -4087.18 ENERGY: 2759 2590.4753 3613.8970 5559.4907 9.0578 -90848.4805 2332.4924 0.0000 0.0000 0.0000 -76743.0674 0.0000 -76743.0674 -76743.0674 0.0000 -4302.8824 -4296.4716 329585.6008 -4302.8824 -4296.4716 LINE MINIMIZER BRACKET: DX 4.00499e-05 4.44998e-07 DU -0.00651405 0.00268142 DUDX -195.476 -10.5258 -8.45632 PRESSURE: 2760 -4416.53 -98.2218 -71.5652 -98.2218 -4399.32 4.31868 -71.5652 4.31868 -4092.82 GPRESSURE: 2760 -4409.85 -100.419 -69.9106 -99.4004 -4392.4 5.03017 -69.2459 7.65843 -4087.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 2590.4747 3613.8971 5559.4907 9.0578 -90848.4808 2332.4906 0.0000 0.0000 0.0000 -76743.0700 0.0000 -76743.0700 -76743.0700 0.0000 -4302.8883 -4296.4787 329585.6008 -4302.8883 -4296.4787 LINE MINIMIZER REDUCING GRADIENT FROM 5460.02 TO 5.46002 PRESSURE: 2761 -4412.31 -97.8281 -71.3622 -97.8281 -4393.02 5.36775 -71.3622 5.36775 -4095.27 GPRESSURE: 2761 -4404.98 -100.823 -69.7973 -99.616 -4385.8 4.88795 -68.5437 7.65422 -4087.91 ENERGY: 2761 2590.9959 3613.5203 5559.4194 9.0766 -90852.5413 2334.4170 0.0000 0.0000 0.0000 -76745.1121 0.0000 -76745.1121 -76745.1121 0.0000 -4300.2006 -4292.8969 329585.6008 -4300.2006 -4292.8969 PRESSURE: 2762 -4409.14 -97.5499 -71.2338 -97.5499 -4388.04 6.48511 -71.2338 6.48511 -4099.02 GPRESSURE: 2762 -4400.07 -101.317 -69.7585 -99.9142 -4379.43 4.80852 -67.9117 7.73079 -4088.99 ENERGY: 2762 2592.1311 3613.3248 5559.3590 9.1101 -90856.7531 2336.4243 0.0000 0.0000 0.0000 -76746.4040 0.0000 -76746.4040 -76746.4040 0.0000 -4298.7313 -4289.4969 329585.6008 -4298.7313 -4289.4969 PRESSURE: 2763 -4406.22 -96.9016 -70.8879 -96.9016 -4381.24 8.56526 -70.8879 8.56526 -4109.01 GPRESSURE: 2763 -4390.42 -102.127 -69.605 -100.33 -4366.61 4.50376 -66.5384 7.75029 -4090.83 ENERGY: 2763 2596.2493 3613.4767 5559.2705 9.2214 -90865.1094 2340.6962 0.0000 0.0000 0.0000 -76746.1954 0.0000 -76746.1954 -76746.1954 0.0000 -4298.8230 -4282.6179 329585.6008 -4298.8230 -4282.6179 LINE MINIMIZER BRACKET: DX 0.000466024 0.000932048 DU -1.2919 0.208602 DUDX -3623.16 -1777.23 1952.39 PRESSURE: 2764 -4407.32 -97.2852 -71.1034 -97.2852 -4384.47 7.4048 -71.1034 7.4048 -4102.91 GPRESSURE: 2764 -4395.8 -101.713 -69.7087 -100.14 -4373.73 4.66838 -67.325 7.72668 -4089.72 ENERGY: 2764 2593.6551 3613.3029 5559.3143 9.1522 -90860.4426 2338.2778 0.0000 0.0000 0.0000 -76746.7403 0.0000 -76746.7403 -76746.7403 0.0000 -4298.2363 -4286.4171 329585.6008 -4298.2363 -4286.4171 LINE MINIMIZER BRACKET: DX 0.000413901 0.000518148 DU -0.336312 0.544914 DUDX -1777.23 -127.409 1952.39 PRESSURE: 2765 -4407.15 -97.2428 -71.1081 -97.2428 -4384.13 7.51947 -71.1081 7.51947 -4103.48 GPRESSURE: 2765 -4395.26 -101.752 -69.7242 -100.158 -4373.06 4.64939 -67.2737 7.72794 -4089.85 ENERGY: 2765 2593.8801 3613.3102 5559.3094 9.1583 -90860.9231 2338.5146 0.0000 0.0000 0.0000 -76746.7505 0.0000 -76746.7505 -76746.7505 0.0000 -4298.2538 -4286.0534 329585.6008 -4298.2538 -4286.0534 LINE MINIMIZER BRACKET: DX 5.18148e-05 0.000466333 DU -0.0102697 0.555184 DUDX -127.409 79.732 1952.39 PRESSURE: 2766 -4407.16 -97.2579 -71.1061 -97.2579 -4384.18 7.50013 -71.1061 7.50013 -4103.4 GPRESSURE: 2766 -4395.32 -101.756 -69.7207 -100.165 -4373.15 4.64934 -67.2796 7.72508 -4089.82 ENERGY: 2766 2593.8474 3613.3090 5559.3101 9.1574 -90860.8487 2338.4806 0.0000 0.0000 0.0000 -76746.7443 0.0000 -76746.7443 -76746.7443 0.0000 -4298.2441 -4286.0993 329585.6008 -4298.2441 -4286.0993 LINE MINIMIZER BRACKET: DX 7.43222e-06 0.000466333 DU -0.0062801 0.555184 DUDX 49.9956 79.732 1952.39 PRESSURE: 2767 -4407.15 -97.2428 -71.1081 -97.2428 -4384.13 7.51947 -71.1081 7.51947 -4103.48 GPRESSURE: 2767 -4395.26 -101.752 -69.7242 -100.158 -4373.06 4.64939 -67.2737 7.72794 -4089.85 ENERGY: 2767 2593.8801 3613.3102 5559.3094 9.1583 -90860.9231 2338.5146 0.0000 0.0000 0.0000 -76746.7505 0.0000 -76746.7505 -76746.7505 0.0000 -4298.2538 -4286.0534 329585.6008 -4298.2538 -4286.0534 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7378.14 TO 7.37814 PRESSURE: 2768 -4396.67 -83.3198 -66.9931 -83.3198 -4379.04 -8.66269 -66.9931 -8.66269 -3949.3 GPRESSURE: 2768 -4434.21 -71.0943 -74.564 -76.3977 -4440.75 -13.0378 -78.4322 -13.7005 -4015.69 ENERGY: 2768 2640.8132 3624.5729 5559.6097 10.0051 -90852.4826 2335.6358 0.0000 0.0000 0.0000 -76681.8460 0.0000 -76681.8460 -76681.8460 0.0000 -4241.6706 -4296.8838 329585.6008 -4241.6706 -4296.8838 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 64.9046 DUDX -7378.14 -7378.14 39036.7 PRESSURE: 2769 -4403.86 -95.1092 -70.4503 -95.1092 -4381.82 4.82028 -70.4503 4.82028 -4076.24 GPRESSURE: 2769 -4400.55 -96.914 -70.4407 -96.4139 -4383.01 1.68332 -69.0136 4.15092 -4076.26 ENERGY: 2769 2591.4663 3612.6537 5559.2497 9.1566 -90859.5718 2337.8980 0.0000 0.0000 0.0000 -76749.1474 0.0000 -76749.1474 -76749.1474 0.0000 -4287.3060 -4286.6055 329585.6008 -4287.3060 -4286.6055 LINE MINIMIZER BRACKET: DX 0.000650639 0.00344536 DU -2.39688 67.3015 DUDX -7378.14 4.39157 39036.7 LINE MINIMIZER REDUCING GRADIENT FROM 4300.09 TO 4.30009 PRESSURE: 2770 -4405.76 -95.4938 -67.6988 -95.4938 -4383.18 6.63131 -67.6988 6.63131 -4079.96 GPRESSURE: 2770 -4407.38 -95.8225 -68.5321 -95.2934 -4389.13 3.74576 -68.0431 5.88337 -4082.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 2589.7152 3613.1678 5559.2134 9.2337 -90860.0044 2337.6472 0.0000 0.0000 0.0000 -76751.0271 0.0000 -76751.0271 -76751.0271 0.0000 -4289.6322 -4293.0619 329585.6008 -4289.6322 -4293.0619 PRESSURE: 2771 -4407.96 -95.8463 -64.9591 -95.8463 -4384.81 8.40819 -64.9591 8.40819 -4084 GPRESSURE: 2771 -4414.32 -94.6998 -66.6447 -94.138 -4395.37 5.78298 -67.0886 7.59343 -4089.2 ENERGY: 2771 2588.9555 3614.1139 5559.2048 9.3510 -90860.4373 2337.4373 0.0000 0.0000 0.0000 -76751.3748 0.0000 -76751.3748 -76751.3748 0.0000 -4292.2560 -4299.6277 329585.6008 -4292.2560 -4299.6277 PRESSURE: 2772 -4413.29 -96.6581 -59.4821 -96.6581 -4388.9 11.8837 -59.4821 11.8837 -4093.22 GPRESSURE: 2772 -4428.55 -92.5602 -62.8959 -91.922 -4408.13 9.81628 -65.1924 10.9643 -4102.81 ENERGY: 2772 2590.4099 3617.3040 5559.2706 9.7073 -90861.3672 2337.1400 0.0000 0.0000 0.0000 -76747.5353 0.0000 -76747.5353 -76747.5353 0.0000 -4298.4718 -4313.1640 329585.6008 -4298.4718 -4313.1640 LINE MINIMIZER BRACKET: DX 0.000617631 0.00123526 DU -0.347684 3.83949 DUDX -1824.48 652.075 5607.86 PRESSURE: 2773 -4407.33 -95.7498 -65.6834 -95.7498 -4384.34 7.92536 -65.6834 7.92536 -4082.88 GPRESSURE: 2773 -4412.44 -94.999 -67.139 -94.4473 -4393.67 5.22871 -67.3336 7.1274 -4087.44 ENERGY: 2773 2589.0620 3613.8176 5559.2044 9.3155 -90860.3167 2337.4896 0.0000 0.0000 0.0000 -76751.4275 0.0000 -76751.4275 -76751.4275 0.0000 -4291.5175 -4297.8497 329585.6008 -4291.5175 -4297.8497 LINE MINIMIZER BRACKET: DX 0.000451894 0.000165737 DU -0.400393 0.0527097 DUDX -1824.48 -12.5685 652.075 PRESSURE: 2774 -4407.39 -95.7621 -65.6102 -95.7621 -4384.39 7.975 -65.6102 7.975 -4082.99 GPRESSURE: 2774 -4412.63 -94.972 -67.0887 -94.4191 -4393.85 5.28529 -67.3086 7.17507 -4087.61 ENERGY: 2774 2589.0482 3613.8458 5559.2044 9.3190 -90860.3291 2337.4843 0.0000 0.0000 0.0000 -76751.4276 0.0000 -76751.4276 -76751.4276 0.0000 -4291.5908 -4298.0274 329585.6008 -4291.5908 -4298.0274 LINE MINIMIZER BRACKET: DX 1.65737e-05 0.000149163 DU -0.00011706 0.0528268 DUDX -12.5685 53.8901 652.075 PRESSURE: 2775 -4407.37 -95.7556 -65.6419 -95.7556 -4384.36 7.95297 -65.6419 7.95297 -4082.94 GPRESSURE: 2775 -4412.54 -94.9829 -67.1102 -94.4307 -4393.77 5.26022 -67.3191 7.15403 -4087.53 ENERGY: 2775 2589.0542 3613.8333 5559.2044 9.3174 -90860.3219 2337.4866 0.0000 0.0000 0.0000 -76751.4259 0.0000 -76751.4259 -76751.4259 0.0000 -4291.5563 -4297.9469 329585.6008 -4291.5563 -4297.9469 LINE MINIMIZER BRACKET: DX 7.32659e-06 0.000149163 DU -0.00167989 0.0528268 DUDX 24.5116 53.8901 652.075 PRESSURE: 2776 -4407.39 -95.7621 -65.6102 -95.7621 -4384.39 7.975 -65.6102 7.975 -4082.99 GPRESSURE: 2776 -4412.63 -94.972 -67.0887 -94.4191 -4393.85 5.28529 -67.3086 7.17507 -4087.61 ENERGY: 2776 2589.0482 3613.8458 5559.2044 9.3190 -90860.3291 2337.4843 0.0000 0.0000 0.0000 -76751.4276 0.0000 -76751.4276 -76751.4276 0.0000 -4291.5908 -4298.0274 329585.6008 -4291.5908 -4298.0274 LINE MINIMIZER REDUCING GRADIENT FROM 4618.71 TO 4.61871 PRESSURE: 2777 -4408.7 -95.0042 -66.8771 -95.0042 -4388.3 5.38256 -66.8771 5.38256 -4086.06 GPRESSURE: 2777 -4413.04 -93.8783 -67.8005 -93.2107 -4393.43 3.77144 -68.2071 5.48547 -4089.32 ENERGY: 2777 2589.2396 3614.8584 5559.1607 9.3843 -90862.8457 2336.9507 0.0000 0.0000 0.0000 -76753.2519 0.0000 -76753.2519 -76753.2519 0.0000 -4294.3519 -4298.5993 329585.6008 -4294.3519 -4298.5993 PRESSURE: 2778 -4410.12 -94.2447 -68.1324 -94.2447 -4392.38 2.76127 -68.1324 2.76127 -4089.3 GPRESSURE: 2778 -4413.39 -92.7811 -68.4875 -92.0012 -4393.02 2.22895 -69.0881 3.76612 -4091.03 ENERGY: 2778 2589.8456 3616.0750 5559.1268 9.4577 -90865.3320 2336.4609 0.0000 0.0000 0.0000 -76754.3659 0.0000 -76754.3659 -76754.3659 0.0000 -4297.2635 -4299.1469 329585.6008 -4297.2635 -4299.1469 PRESSURE: 2779 -4413.63 -92.7557 -70.6217 -92.7557 -4401.13 -2.40024 -70.6217 -2.40024 -4096.41 GPRESSURE: 2779 -4414.22 -90.6167 -69.816 -89.6057 -4392.27 -0.771867 -70.8074 0.415035 -4094.57 ENERGY: 2779 2592.3014 3619.1202 5559.0880 9.6284 -90870.3717 2335.6119 0.0000 0.0000 0.0000 -76754.6219 0.0000 -76754.6219 -76754.6219 0.0000 -4303.7249 -4300.3542 329585.6008 -4303.7249 -4300.3542 PRESSURE: 2780 -4422.79 -89.9039 -75.6359 -89.9039 -4420.99 -12.8223 -75.6359 -12.8223 -4112.64 GPRESSURE: 2780 -4415.84 -86.4216 -72.4073 -84.9278 -4391.04 -6.84881 -74.1725 -6.37593 -4101.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 2602.1863 3627.6595 5559.1272 10.0654 -90880.3816 2334.4305 0.0000 0.0000 0.0000 -76746.9128 0.0000 -76746.9128 -76746.9128 0.0000 -4318.8073 -4302.8301 329585.6008 -4318.8073 -4302.8301 LINE MINIMIZER BRACKET: DX 0.000928358 0.00185672 DU -0.256029 7.70913 DUDX -1695.01 1227 7067.13 PRESSURE: 2781 -4412.11 -93.3463 -69.6016 -93.3463 -4397.47 -0.27243 -69.6016 -0.27243 -4093.43 GPRESSURE: 2781 -4413.88 -91.483 -69.2734 -90.5672 -4392.57 0.473218 -70.1055 1.80379 -4093.13 ENERGY: 2781 2591.0986 3617.7785 5559.0991 9.5549 -90868.3190 2335.9376 0.0000 0.0000 0.0000 -76754.8504 0.0000 -76754.8504 -76754.8504 0.0000 -4301.0025 -4299.8615 329585.6008 -4301.0025 -4299.8615 LINE MINIMIZER BRACKET: DX 0.000549364 0.000378995 DU -0.484549 0.22852 DUDX -1695.01 34.308 1227 PRESSURE: 2782 -4411.91 -93.4449 -69.459 -93.4449 -4396.96 0.0325419 -69.459 0.0325419 -4093.03 GPRESSURE: 2782 -4413.84 -91.6211 -69.1996 -90.7197 -4392.62 0.650984 -70.0092 2.00236 -4092.94 ENERGY: 2782 2590.9472 3617.5953 5559.1013 9.5446 -90868.0325 2335.9872 0.0000 0.0000 0.0000 -76754.8570 0.0000 -76754.8570 -76754.8570 0.0000 -4300.6312 -4299.8034 329585.6008 -4300.6312 -4299.8034 LINE MINIMIZER BRACKET: DX 0.000494427 5.49364e-05 DU -0.491108 0.00655907 DUDX -1695.01 -138.6 34.308 PRESSURE: 2783 -4411.96 -93.413 -69.5 -93.413 -4397.09 -0.0458647 -69.5 -0.0458647 -4093.14 GPRESSURE: 2783 -4413.85 -91.5785 -69.2219 -90.6733 -4392.61 0.606878 -70.0379 1.95248 -4093 ENERGY: 2783 2590.9873 3617.6442 5559.1007 9.5474 -90868.1109 2335.9738 0.0000 0.0000 0.0000 -76754.8577 0.0000 -76754.8577 -76754.8577 0.0000 -4300.7325 -4299.8209 329585.6008 -4300.7325 -4299.8209 LINE MINIMIZER BRACKET: DX 1.47565e-05 4.01799e-05 DU -0.000696672 0.00725574 DUDX -138.6 -92.1448 34.308 PRESSURE: 2784 -4411.99 -93.4007 -69.5162 -93.4007 -4397.16 -0.0842092 -69.5162 -0.0842092 -4093.19 GPRESSURE: 2784 -4413.86 -91.5613 -69.2297 -90.6545 -4392.6 0.584038 -70.0483 1.92717 -4093.03 ENERGY: 2784 2591.0058 3617.6668 5559.1004 9.5486 -90868.1477 2335.9676 0.0000 0.0000 0.0000 -76754.8584 0.0000 -76754.8584 -76754.8584 0.0000 -4300.7798 -4299.8296 329585.6008 -4300.7798 -4299.8296 LINE MINIMIZER BRACKET: DX 6.78769e-06 3.33922e-05 DU -0.000701368 0.00795711 DUDX -92.1448 -70.784 34.308 PRESSURE: 2785 -4412 -93.3957 -69.5269 -93.3957 -4397.19 -0.105169 -69.5269 -0.105169 -4093.22 GPRESSURE: 2785 -4413.86 -91.5534 -69.2355 -90.6457 -4392.6 0.571903 -70.0559 1.91363 -4093.04 ENERGY: 2785 2591.0164 3617.6795 5559.1003 9.5493 -90868.1677 2335.9642 0.0000 0.0000 0.0000 -76754.8580 0.0000 -76754.8580 -76754.8580 0.0000 -4300.8057 -4299.8337 329585.6008 -4300.8057 -4299.8337 LINE MINIMIZER BRACKET: DX 6.78769e-06 3.8237e-06 DU -0.000701368 0.000337777 DUDX -92.1448 -70.784 -58.7516 PRESSURE: 2786 -4411.99 -93.4007 -69.5162 -93.4007 -4397.16 -0.0842092 -69.5162 -0.0842092 -4093.19 GPRESSURE: 2786 -4413.86 -91.5613 -69.2297 -90.6545 -4392.6 0.584038 -70.0483 1.92717 -4093.03 ENERGY: 2786 2591.0058 3617.6668 5559.1004 9.5486 -90868.1477 2335.9676 0.0000 0.0000 0.0000 -76754.8584 0.0000 -76754.8584 -76754.8584 0.0000 -4300.7798 -4299.8296 329585.6008 -4300.7798 -4299.8296 LINE MINIMIZER REDUCING GRADIENT FROM 6104.23 TO 6.10423 PRESSURE: 2787 -4420.86 -97.98 -67.6177 -97.98 -4400.18 1.52092 -67.6177 1.52092 -4086.37 GPRESSURE: 2787 -4419.15 -95.8054 -66.6872 -95.372 -4389.97 3.21939 -67.5191 3.35339 -4086.79 ENERGY: 2787 2591.5556 3619.8222 5559.0163 9.5151 -90873.0571 2335.1216 0.0000 0.0000 0.0000 -76758.0263 0.0000 -76758.0263 -76758.0263 0.0000 -4302.4691 -4298.6393 329585.6008 -4302.4691 -4298.6393 PRESSURE: 2788 -4430.59 -102.586 -65.7662 -102.586 -4404.12 3.15904 -65.7662 3.15904 -4080.48 GPRESSURE: 2788 -4424.4 -100.071 -64.1627 -100.114 -4387.37 5.88007 -65.0091 4.8014 -4080.61 ENERGY: 2788 2594.1485 3622.7805 5558.9627 9.5136 -90877.9322 2334.5118 0.0000 0.0000 0.0000 -76758.0151 0.0000 -76758.0151 -76758.0151 0.0000 -4305.0645 -4297.4583 329585.6008 -4305.0645 -4297.4583 LINE MINIMIZER BRACKET: DX 0.000769986 0.000769986 DU -3.16792 0.0112049 DUDX -6104.23 -2029.78 2040.55 PRESSURE: 2789 -4425.57 -100.249 -66.6953 -100.249 -4401.98 2.32614 -66.6953 2.32614 -4083.34 GPRESSURE: 2789 -4421.75 -97.9055 -65.4333 -97.7085 -4388.63 4.53174 -66.2718 4.06478 -4083.72 ENERGY: 2789 2592.5876 3621.1904 5558.9859 9.5103 -90875.4667 2334.7895 0.0000 0.0000 0.0000 -76758.4030 0.0000 -76758.4030 -76758.4030 0.0000 -4303.6266 -4298.0336 329585.6008 -4303.6266 -4298.0336 LINE MINIMIZER BRACKET: DX 0.000382253 0.000387733 DU -0.37671 0.387915 DUDX -2029.78 -8.62014 2040.55 PRESSURE: 2790 -4426.05 -100.491 -66.6017 -100.491 -4402.2 2.41288 -66.6017 2.41288 -4083.05 GPRESSURE: 2790 -4422.01 -98.1307 -65.3058 -97.9575 -4388.52 4.67012 -66.1453 4.14213 -4083.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 2592.7204 3621.3402 5558.9832 9.5103 -90875.7198 2334.7591 0.0000 0.0000 0.0000 -76758.4067 0.0000 -76758.4067 -76758.4067 0.0000 -4303.7674 -4297.9826 329585.6008 -4303.7674 -4297.9826 LINE MINIMIZER BRACKET: DX 3.87733e-05 0.00034896 DU -0.00369472 0.39161 DUDX -8.62014 196.317 2040.55 PRESSURE: 2791 -4425.89 -100.408 -66.6329 -100.408 -4402.13 2.38618 -66.6329 2.38618 -4083.15 GPRESSURE: 2791 -4421.92 -98.0533 -65.3483 -97.8716 -4388.56 4.62578 -66.1875 4.11843 -4083.52 ENERGY: 2791 2592.6751 3621.2895 5558.9841 9.5103 -90875.6365 2334.7692 0.0000 0.0000 0.0000 -76758.4083 0.0000 -76758.4083 -76758.4083 0.0000 -4303.7220 -4298.0022 329585.6008 -4303.7220 -4298.0022 LINE MINIMIZER BRACKET: DX 2.57218e-05 1.30516e-05 DU -0.0052712 0.00157648 DUDX -8.62014 127.343 196.317 PRESSURE: 2792 -4425.83 -100.376 -66.6432 -100.376 -4402.1 2.37344 -66.6432 2.37344 -4083.18 GPRESSURE: 2792 -4421.89 -98.0237 -65.3628 -97.8391 -4388.57 4.60655 -66.2019 4.10691 -4083.56 ENERGY: 2792 2592.6581 3621.2705 5558.9845 9.5103 -90875.6009 2334.7731 0.0000 0.0000 0.0000 -76758.4045 0.0000 -76758.4045 -76758.4045 0.0000 -4303.7001 -4298.0046 329585.6008 -4303.7001 -4298.0046 LINE MINIMIZER BRACKET: DX 4.92889e-06 1.30516e-05 DU -0.0037985 0.00157648 DUDX 101.29 127.343 196.317 PRESSURE: 2793 -4425.89 -100.408 -66.6329 -100.408 -4402.13 2.38618 -66.6329 2.38618 -4083.15 GPRESSURE: 2793 -4421.92 -98.0533 -65.3483 -97.8716 -4388.56 4.62578 -66.1875 4.11843 -4083.52 ENERGY: 2793 2592.6751 3621.2895 5558.9841 9.5103 -90875.6365 2334.7692 0.0000 0.0000 0.0000 -76758.4083 0.0000 -76758.4083 -76758.4083 0.0000 -4303.7220 -4298.0022 329585.6008 -4303.7220 -4298.0022 LINE MINIMIZER REDUCING GRADIENT FROM 7030.23 TO 7.03023 PRESSURE: 2794 -4419.49 -99.8281 -66.7773 -99.8281 -4398.81 1.93617 -66.7773 1.93617 -4090.42 GPRESSURE: 2794 -4417.09 -96.9393 -65.8696 -96.6508 -4388.87 3.7552 -67.0819 2.66935 -4091.37 ENERGY: 2794 2591.3072 3621.3820 5558.9531 9.4646 -90876.0344 2334.5136 0.0000 0.0000 0.0000 -76760.4140 0.0000 -76760.4140 -76760.4140 0.0000 -4302.9090 -4299.1103 329585.6008 -4302.9090 -4299.1103 PRESSURE: 2795 -4413.32 -99.2075 -66.8648 -99.2075 -4395.78 1.46858 -66.8648 1.46858 -4098.03 GPRESSURE: 2795 -4412.21 -95.7851 -66.3311 -95.3899 -4389.18 2.85893 -67.9195 1.19813 -4099.29 ENERGY: 2795 2590.5232 3621.6522 5558.9335 9.4394 -90876.4381 2334.3301 0.0000 0.0000 0.0000 -76761.5597 0.0000 -76761.5597 -76761.5597 0.0000 -4302.3786 -4300.2263 329585.6008 -4302.3786 -4300.2263 PRESSURE: 2796 -4401.79 -97.9628 -67.0244 -97.9628 -4390.47 0.662311 -67.0244 0.662311 -4114.02 GPRESSURE: 2796 -4402.45 -93.4698 -67.2196 -92.8634 -4389.74 1.18195 -69.5572 -1.62289 -4115.06 ENERGY: 2796 2590.7076 3622.7267 5558.9287 9.4513 -90877.2013 2334.1773 0.0000 0.0000 0.0000 -76761.2096 0.0000 -76761.2096 -76761.2096 0.0000 -4302.0946 -4302.4172 329585.6008 -4302.0946 -4302.4172 LINE MINIMIZER BRACKET: DX 0.000347035 0.00069407 DU -1.14575 0.35013 DUDX -4548.86 -2067.86 2894.11 PRESSURE: 2797 -4408.56 -98.7096 -66.9627 -98.7096 -4393.5 1.16319 -66.9627 1.16319 -4104.31 GPRESSURE: 2797 -4408.3 -94.8568 -66.723 -94.376 -4389.39 2.20629 -68.6114 0.0850095 -4105.61 ENERGY: 2797 2590.3165 3621.9985 5558.9260 9.4342 -90876.7389 2334.2345 0.0000 0.0000 0.0000 -76761.8293 0.0000 -76761.8293 -76761.8293 0.0000 -4302.1245 -4301.0990 329585.6008 -4302.1245 -4301.0990 LINE MINIMIZER BRACKET: DX 0.000278978 0.000415092 DU -0.269563 0.619693 DUDX -2067.86 -73.4336 2894.11 PRESSURE: 2798 -4407.86 -98.6247 -66.9725 -98.6247 -4393.2 1.11809 -66.9725 1.11809 -4105.26 GPRESSURE: 2798 -4407.71 -94.7064 -66.7773 -94.2138 -4389.44 2.10951 -68.7099 -0.0815809 -4106.55 ENERGY: 2798 2590.3180 3622.0599 5558.9256 9.4345 -90876.7881 2334.2242 0.0000 0.0000 0.0000 -76761.8260 0.0000 -76761.8260 -76761.8260 0.0000 -4302.1072 -4301.2345 329585.6008 -4302.1072 -4301.2345 LINE MINIMIZER BRACKET: DX 0.000278978 4.15092e-05 DU -0.269563 0.00324724 DUDX -2067.86 -73.4336 223.309 PRESSURE: 2799 -4408.39 -98.6938 -66.9629 -98.6938 -4393.43 1.15349 -66.9629 1.15349 -4104.55 GPRESSURE: 2799 -4408.16 -94.8251 -66.7334 -94.3416 -4389.4 2.18418 -68.633 0.0457227 -4105.84 ENERGY: 2799 2590.3161 3622.0131 5558.9259 9.4342 -90876.7525 2334.2319 0.0000 0.0000 0.0000 -76761.8313 0.0000 -76761.8313 -76761.8313 0.0000 -4302.1218 -4301.1335 329585.6008 -4302.1218 -4301.1335 LINE MINIMIZER BRACKET: DX 1.00492e-05 3.14601e-05 DU -0.00197758 0.00522482 DUDX -73.4336 -1.60707 223.309 LINE MINIMIZER REDUCING GRADIENT FROM 6408.15 TO 6.40815 PRESSURE: 2800 -4406.23 -99.1441 -66.4605 -99.1441 -4388.57 1.02376 -66.4605 1.02376 -4098.01 GPRESSURE: 2800 -4409.52 -95.2074 -66.2762 -94.7281 -4389.23 1.82071 -68.4974 -0.567707 -4101.49 TIMING: 2800 CPU: 1111.63, 0.389547/step Wall: 1111.63, 0.389547/step, 0.129849 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800 2589.3840 3620.6906 5558.8780 9.3594 -90876.0981 2334.0748 0.0000 0.0000 0.0000 -76763.7113 0.0000 -76763.7113 -76763.7113 0.0000 -4297.6047 -4300.0790 329585.6008 -4297.6047 -4300.0790 PRESSURE: 2801 -4404.34 -99.5903 -65.9691 -99.5903 -4383.98 0.971063 -65.9691 0.971063 -4091.76 GPRESSURE: 2801 -4410.92 -95.5883 -65.8232 -95.1104 -4389.1 1.52975 -68.3667 -1.10646 -4097.19 ENERGY: 2801 2588.9083 3619.5170 5558.8352 9.2923 -90875.4826 2333.9778 0.0000 0.0000 0.0000 -76764.9519 0.0000 -76764.9519 -76764.9519 0.0000 -4293.3625 -4299.0674 329585.6008 -4293.3625 -4299.0674 PRESSURE: 2802 -4401.26 -100.521 -64.9795 -100.521 -4375.46 0.840538 -64.9795 0.840538 -4080.15 GPRESSURE: 2802 -4413.71 -96.3863 -64.8891 -95.9154 -4388.8 0.904358 -68.0764 -2.22998 -4088.77 ENERGY: 2802 2589.3264 3617.6164 5558.7651 9.1812 -90874.2982 2333.9631 0.0000 0.0000 0.0000 -76765.4460 0.0000 -76765.4460 -76765.4460 0.0000 -4285.6220 -4297.0917 329585.6008 -4285.6220 -4297.0917 PRESSURE: 2803 -4397.82 -102.341 -63.113 -102.341 -4361.33 0.610336 -63.113 0.610336 -4059.89 GPRESSURE: 2803 -4419.14 -97.9697 -63.0672 -97.4958 -4388.36 -0.401807 -67.5341 -4.52203 -4072.13 ENERGY: 2803 2595.6438 3615.6010 5558.6871 9.0507 -90872.0211 2334.6431 0.0000 0.0000 0.0000 -76758.3954 0.0000 -76758.3954 -76758.3954 0.0000 -4273.0117 -4293.2124 329585.6008 -4273.0117 -4293.2124 LINE MINIMIZER BRACKET: DX 0.000705479 0.00141096 DU -0.494041 7.05056 DUDX -2585.74 1233.33 8866.81 PRESSURE: 2804 -4402.13 -100.241 -65.2853 -100.241 -4378.07 0.885256 -65.2853 0.885256 -4083.77 GPRESSURE: 2804 -4412.81 -96.1488 -65.1808 -95.675 -4388.88 1.10784 -68.1628 -1.8685 -4091.47 ENERGY: 2804 2588.9947 3618.1579 5558.7852 9.2133 -90874.6746 2333.9419 0.0000 0.0000 0.0000 -76765.5816 0.0000 -76765.5816 -76765.5816 0.0000 -4287.9892 -4297.7209 329585.6008 -4287.9892 -4297.7209 LINE MINIMIZER BRACKET: DX 0.00048049 0.000224989 DU -0.629647 0.135606 DUDX -2585.74 15.6216 1233.33 PRESSURE: 2805 -4402.33 -100.168 -65.3558 -100.168 -4378.62 0.889386 -65.3558 0.889386 -4084.55 GPRESSURE: 2805 -4412.62 -96.0847 -65.2471 -95.6106 -4388.89 1.14629 -68.1858 -1.79631 -4092.04 ENERGY: 2805 2588.9480 3618.2814 5558.7898 9.2206 -90874.7501 2333.9405 0.0000 0.0000 0.0000 -76765.5699 0.0000 -76765.5699 -76765.5699 0.0000 -4288.5011 -4297.8494 329585.6008 -4288.5011 -4297.8494 LINE MINIMIZER BRACKET: DX 4.8049e-05 0.000224989 DU -0.0116818 0.135606 DUDX -244.434 15.6216 1233.33 PRESSURE: 2806 -4402.15 -100.231 -65.2894 -100.231 -4378.12 0.884884 -65.2894 0.884884 -4083.85 GPRESSURE: 2806 -4412.79 -96.1395 -65.1845 -95.6658 -4388.88 1.11052 -68.1619 -1.86222 -4091.53 ENERGY: 2806 2588.9897 3618.1701 5558.7857 9.2140 -90874.6817 2333.9417 0.0000 0.0000 0.0000 -76765.5804 0.0000 -76765.5804 -76765.5804 0.0000 -4288.0396 -4297.7330 329585.6008 -4288.0396 -4297.7330 LINE MINIMIZER BRACKET: DX 4.8049e-06 0.000224989 DU -0.00110984 0.135606 DUDX -10.3777 15.6216 1233.33 PRESSURE: 2807 -4402.13 -100.241 -65.2861 -100.241 -4378.07 0.886316 -65.2861 0.886316 -4083.78 GPRESSURE: 2807 -4412.81 -96.1485 -65.1816 -95.6746 -4388.88 1.10918 -68.1632 -1.86663 -4091.48 ENERGY: 2807 2588.9942 3618.1591 5558.7853 9.2134 -90874.6746 2333.9419 0.0000 0.0000 0.0000 -76765.5808 0.0000 -76765.5808 -76765.5808 0.0000 -4287.9935 -4297.7212 329585.6008 -4287.9935 -4297.7212 LINE MINIMIZER BRACKET: DX 4.8049e-07 0.000224989 DU -0.000793584 0.135606 DUDX 13.0236 15.6216 1233.33 PRESSURE: 2808 -4402.13 -100.241 -65.2853 -100.241 -4378.07 0.885256 -65.2853 0.885256 -4083.77 GPRESSURE: 2808 -4412.81 -96.1488 -65.1808 -95.675 -4388.88 1.10784 -68.1628 -1.8685 -4091.47 ENERGY: 2808 2588.9947 3618.1579 5558.7852 9.2133 -90874.6746 2333.9419 0.0000 0.0000 0.0000 -76765.5816 0.0000 -76765.5816 -76765.5816 0.0000 -4287.9892 -4297.7209 329585.6008 -4287.9892 -4297.7209 LINE MINIMIZER REDUCING GRADIENT FROM 6276.28 TO 6.27628 PRESSURE: 2809 -4403.92 -97.1197 -67.9214 -97.1197 -4383.36 1.18316 -67.9214 1.18316 -4085.9 GPRESSURE: 2809 -4412.56 -95.9825 -67.1969 -95.5405 -4390.33 0.800457 -70.5181 -1.61367 -4089.38 ENERGY: 2809 2589.6765 3615.6428 5558.6273 9.1220 -90876.1757 2334.3218 0.0000 0.0000 0.0000 -76768.7853 0.0000 -76768.7853 -76768.7853 0.0000 -4291.0609 -4297.4222 329585.6008 -4291.0609 -4297.4222 PRESSURE: 2810 -4406.54 -94.0054 -70.5973 -94.0054 -4389.33 1.55259 -70.5973 1.55259 -4088.7 GPRESSURE: 2810 -4412.31 -95.8258 -69.2512 -95.4146 -4391.65 0.543704 -72.9163 -1.30603 -4087.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 2591.6154 3613.6547 5558.4931 9.0594 -90877.6544 2334.8956 0.0000 0.0000 0.0000 -76769.9361 0.0000 -76769.9361 -76769.9361 0.0000 -4294.8561 -4297.0432 329585.6008 -4294.8561 -4297.0432 PRESSURE: 2811 -4414.17 -87.7476 -75.962 -87.7476 -4403.69 2.43366 -75.962 2.43366 -4096.6 GPRESSURE: 2811 -4411.69 -95.5026 -73.3552 -95.1451 -4394.35 0.120538 -77.7173 -0.594834 -4082.74 ENERGY: 2811 2599.2700 3611.2587 5558.2958 9.0197 -90880.7137 2336.6180 0.0000 0.0000 0.0000 -76766.2516 0.0000 -76766.2516 -76766.2516 0.0000 -4304.8206 -4296.2598 329585.6008 -4304.8206 -4296.2598 LINE MINIMIZER BRACKET: DX 0.000665043 0.00133009 DU -1.1508 3.68454 DUDX -3245.25 -216.365 5838.42 PRESSURE: 2812 -4407.17 -93.383 -71.1247 -93.383 -4390.66 1.65661 -71.1247 1.65661 -4089.35 GPRESSURE: 2812 -4412.27 -95.7968 -69.6534 -95.3897 -4391.95 0.520116 -73.3854 -1.2146 -4086.72 ENERGY: 2812 2592.1542 3613.3203 5558.4692 9.0504 -90877.9667 2335.0334 0.0000 0.0000 0.0000 -76769.9393 0.0000 -76769.9393 -76769.9393 0.0000 -4295.7247 -4296.9810 329585.6008 -4295.7247 -4296.9810 LINE MINIMIZER BRACKET: DX 0.000133009 0.00119708 DU -0.00318192 3.68772 DUDX -216.365 389.307 5838.42 PRESSURE: 2813 -4406.88 -93.6674 -70.8775 -93.6674 -4390.02 1.61054 -70.8775 1.61054 -4089.03 GPRESSURE: 2813 -4412.3 -95.8001 -69.4661 -95.392 -4391.81 0.53451 -73.166 -1.25454 -4086.93 ENERGY: 2813 2591.8941 3613.4752 5558.4803 9.0545 -90877.8182 2334.9675 0.0000 0.0000 0.0000 -76769.9466 0.0000 -76769.9466 -76769.9466 0.0000 -4295.3102 -4297.0097 329585.6008 -4295.3102 -4297.0097 LINE MINIMIZER BRACKET: DX 7.03544e-05 6.26543e-05 DU -0.0104224 0.0072405 DUDX -216.365 103.993 389.307 PRESSURE: 2814 -4406.81 -93.739 -70.8143 -93.739 -4389.88 1.58908 -70.8143 1.58908 -4088.96 GPRESSURE: 2814 -4412.3 -95.8073 -69.4164 -95.3983 -4391.78 0.526616 -73.1091 -1.27514 -4086.97 ENERGY: 2814 2591.8355 3613.5117 5558.4830 9.0555 -90877.7847 2334.9525 0.0000 0.0000 0.0000 -76769.9465 0.0000 -76769.9465 -76769.9465 0.0000 -4295.2161 -4297.0170 329585.6008 -4295.2161 -4297.0170 LINE MINIMIZER BRACKET: DX 1.45088e-05 6.26543e-05 DU -5.19546e-05 0.0072405 DUDX 37.9102 103.993 389.307 PRESSURE: 2815 -4406.88 -93.6674 -70.8775 -93.6674 -4390.02 1.61054 -70.8775 1.61054 -4089.03 GPRESSURE: 2815 -4412.3 -95.8001 -69.4661 -95.392 -4391.81 0.53451 -73.166 -1.25454 -4086.93 ENERGY: 2815 2591.8941 3613.4752 5558.4803 9.0545 -90877.8182 2334.9675 0.0000 0.0000 0.0000 -76769.9466 0.0000 -76769.9466 -76769.9466 0.0000 -4295.3102 -4297.0097 329585.6008 -4295.3102 -4297.0097 LINE MINIMIZER REDUCING GRADIENT FROM 5978.07 TO 5.97807 PRESSURE: 2816 -4413.67 -90.7519 -69.3423 -90.7519 -4392.94 2.89019 -69.3423 2.89019 -4104.29 GPRESSURE: 2816 -4412.42 -94.9268 -67.5092 -94.1168 -4389.4 1.59974 -71.3221 -0.229297 -4097.1 ENERGY: 2816 2592.7274 3611.9638 5558.4029 9.1122 -90880.3905 2335.5638 0.0000 0.0000 0.0000 -76772.6204 0.0000 -76772.6204 -76772.6204 0.0000 -4303.6336 -4299.6393 329585.6008 -4303.6336 -4299.6393 PRESSURE: 2817 -4421.31 -87.8069 -67.8158 -87.8069 -4396.67 4.15966 -67.8158 4.15966 -4120.3 GPRESSURE: 2817 -4412.67 -94.0295 -65.5518 -92.8239 -4387.12 2.66128 -69.4743 0.782176 -4107.32 ENERGY: 2817 2595.1367 3610.9606 5558.3586 9.2096 -90883.0160 2336.3236 0.0000 0.0000 0.0000 -76773.0268 0.0000 -76773.0268 -76773.0268 0.0000 -4312.7620 -4302.3711 329585.6008 -4312.7620 -4302.3711 PRESSURE: 2818 -4438.86 -81.8202 -64.5984 -81.8202 -4406.28 6.60036 -64.5984 6.60036 -4154.46 GPRESSURE: 2818 -4413.25 -92.1566 -61.4395 -90.1549 -4382.65 4.69927 -65.5806 2.71246 -4127.8 ENERGY: 2818 2604.6893 3610.4790 5558.3692 9.5248 -90888.2251 2338.3298 0.0000 0.0000 0.0000 -76766.8331 0.0000 -76766.8331 -76766.8331 0.0000 -4333.2010 -4307.9014 329585.6008 -4333.2010 -4307.9014 LINE MINIMIZER BRACKET: DX 0.000642362 0.00128472 DU -0.406454 6.19377 DUDX -2381.85 1214.67 8411.71 PRESSURE: 2819 -4418.69 -88.7671 -68.3067 -88.7671 -4395.4 3.73352 -68.3067 3.73352 -4114.99 GPRESSURE: 2819 -4412.56 -94.3153 -66.185 -93.2428 -4387.89 2.30135 -70.0722 0.442443 -4103.99 ENERGY: 2819 2594.1707 3611.2343 5558.3695 9.1732 -90882.1624 2336.0558 0.0000 0.0000 0.0000 -76773.1589 0.0000 -76773.1589 -76773.1589 0.0000 -4309.6903 -4301.4800 329585.6008 -4309.6903 -4301.4800 LINE MINIMIZER BRACKET: DX 0.000431187 0.000211175 DU -0.538487 0.132032 DUDX -2381.85 32.1352 1214.67 PRESSURE: 2820 -4418.15 -88.9728 -68.4137 -88.9728 -4395.13 3.65742 -68.4137 3.65742 -4113.91 GPRESSURE: 2820 -4412.52 -94.3835 -66.3208 -93.3373 -4388.04 2.23874 -70.2006 0.383254 -4103.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 2593.9944 3611.2970 5558.3722 9.1663 -90881.9804 2336.0033 0.0000 0.0000 0.0000 -76773.1472 0.0000 -76773.1472 -76773.1472 0.0000 -4309.0639 -4301.2895 329585.6008 -4309.0639 -4301.2895 LINE MINIMIZER BRACKET: DX 4.31187e-05 0.000211175 DU -0.0116188 0.132032 DUDX -209.255 32.1352 1214.67 PRESSURE: 2821 -4418.64 -88.7855 -68.3175 -88.7855 -4395.37 3.73028 -68.3175 3.73028 -4114.87 GPRESSURE: 2821 -4412.56 -94.3199 -66.1987 -93.2499 -4387.91 2.29957 -70.0852 0.440896 -4103.91 ENERGY: 2821 2594.1528 3611.2405 5558.3698 9.1725 -90882.1422 2336.0505 0.0000 0.0000 0.0000 -76773.1561 0.0000 -76773.1561 -76773.1561 0.0000 -4309.6252 -4301.4586 329585.6008 -4309.6252 -4301.4586 LINE MINIMIZER BRACKET: DX 4.31187e-06 0.000211175 DU -0.00274685 0.132032 DUDX 7.99536 32.1352 1214.67 PRESSURE: 2822 -4418.69 -88.7671 -68.3067 -88.7671 -4395.4 3.73352 -68.3067 3.73352 -4114.99 GPRESSURE: 2822 -4412.56 -94.3153 -66.185 -93.2428 -4387.89 2.30135 -70.0722 0.442443 -4103.99 ENERGY: 2822 2594.1707 3611.2343 5558.3695 9.1732 -90882.1624 2336.0558 0.0000 0.0000 0.0000 -76773.1589 0.0000 -76773.1589 -76773.1589 0.0000 -4309.6903 -4301.4800 329585.6008 -4309.6903 -4301.4800 LINE MINIMIZER REDUCING GRADIENT FROM 5815.26 TO 5.81526 PRESSURE: 2823 -4419.1 -91.073 -69.069 -91.073 -4393.66 3.11207 -69.069 3.11207 -4102.12 GPRESSURE: 2823 -4410.55 -95.746 -66.4328 -94.9473 -4387.57 2.71746 -70.192 1.1739 -4093.22 ENERGY: 2823 2594.0572 3609.9578 5558.3272 9.2372 -90883.4447 2336.3230 0.0000 0.0000 0.0000 -76775.5423 0.0000 -76775.5423 -76775.5423 0.0000 -4304.9587 -4297.1177 329585.6008 -4304.9587 -4297.1177 PRESSURE: 2824 -4420.25 -93.3886 -69.8534 -93.3886 -4392.68 2.46228 -69.8534 2.46228 -4090.07 GPRESSURE: 2824 -4408.63 -97.1885 -66.6885 -96.6696 -4387.39 3.10359 -70.3173 1.87889 -4082.63 ENERGY: 2824 2595.6687 3609.2156 5558.3059 9.3224 -90884.7614 2336.7350 0.0000 0.0000 0.0000 -76775.5137 0.0000 -76775.5137 -76775.5137 0.0000 -4300.9991 -4292.8843 329585.6008 -4300.9991 -4292.8843 LINE MINIMIZER BRACKET: DX 0.000622319 0.000622319 DU -2.38346 0.0285853 DUDX -5815.26 -1898.54 2014.08 PRESSURE: 2825 -4419.56 -92.2007 -69.4837 -92.2007 -4393.12 2.78102 -69.4837 2.78102 -4096.12 GPRESSURE: 2825 -4409.6 -96.4473 -66.5901 -95.7855 -4387.5 2.89305 -70.2873 1.503 -4088.02 ENERGY: 2825 2594.6285 3609.5287 5558.3142 9.2762 -90884.0877 2336.5061 0.0000 0.0000 0.0000 -76775.8340 0.0000 -76775.8340 -76775.8340 0.0000 -4302.9344 -4295.0403 329585.6008 -4302.9344 -4295.0403 LINE MINIMIZER BRACKET: DX 0.000303809 0.00031851 DU -0.291695 0.320281 DUDX -1898.54 12.0592 2014.08 PRESSURE: 2826 -4419.5 -92.0868 -69.4396 -92.0868 -4393.17 2.82406 -69.4396 2.82406 -4096.73 GPRESSURE: 2826 -4409.69 -96.3766 -66.572 -95.6999 -4387.51 2.88597 -70.2757 1.48005 -4088.55 ENERGY: 2826 2594.5529 3609.5658 5558.3152 9.2721 -90884.0253 2336.4862 0.0000 0.0000 0.0000 -76775.8331 0.0000 -76775.8331 -76775.8331 0.0000 -4303.1313 -4295.2493 329585.6008 -4303.1313 -4295.2493 LINE MINIMIZER BRACKET: DX 3.03809e-05 0.00031851 DU -0.000955472 0.320281 DUDX -178.949 12.0592 2014.08 PRESSURE: 2827 -4419.56 -92.1838 -69.4757 -92.1838 -4393.13 2.78734 -69.4757 2.78734 -4096.21 GPRESSURE: 2827 -4409.62 -96.4366 -66.5858 -95.7726 -4387.51 2.89226 -70.2836 1.5006 -4088.09 ENERGY: 2827 2594.6178 3609.5337 5558.3143 9.2756 -90884.0823 2336.5033 0.0000 0.0000 0.0000 -76775.8375 0.0000 -76775.8375 -76775.8375 0.0000 -4302.9655 -4295.0731 329585.6008 -4302.9655 -4295.0731 LINE MINIMIZER BRACKET: DX 2.61706e-05 4.21026e-06 DU -0.00445826 0.00350278 DUDX -178.949 -14.4327 12.0592 PRESSURE: 2828 -4419.56 -92.1854 -69.4764 -92.1854 -4393.13 2.7869 -69.4764 2.7869 -4096.2 GPRESSURE: 2828 -4409.62 -96.4376 -66.5861 -95.7738 -4387.51 2.89253 -70.2838 1.50105 -4088.09 ENERGY: 2828 2594.6189 3609.5332 5558.3143 9.2757 -90884.0834 2336.5036 0.0000 0.0000 0.0000 -76775.8377 0.0000 -76775.8377 -76775.8377 0.0000 -4302.9630 -4295.0704 329585.6008 -4302.9630 -4295.0704 LINE MINIMIZER BRACKET: DX 4.21026e-07 3.78924e-06 DU -0.000180329 0.00368311 DUDX -14.4327 -11.7856 12.0592 PRESSURE: 2829 -4419.56 -92.1881 -69.4796 -92.1881 -4393.13 2.78368 -69.4796 2.78368 -4096.2 GPRESSURE: 2829 -4409.62 -96.4398 -66.589 -95.7761 -4387.51 2.89013 -70.2866 1.49865 -4088.09 ENERGY: 2829 2594.6198 3609.5328 5558.3143 9.2757 -90884.0871 2336.5039 0.0000 0.0000 0.0000 -76775.8407 0.0000 -76775.8407 -76775.8407 0.0000 -4302.9639 -4295.0712 329585.6008 -4302.9639 -4295.0712 LINE MINIMIZER BRACKET: DX 3.78924e-07 3.41031e-06 DU -0.00297537 0.00665848 DUDX -11.7856 -9.39141 12.0592 PRESSURE: 2830 -4419.56 -92.189 -69.4792 -92.189 -4393.13 2.78298 -69.4792 2.78298 -4096.19 GPRESSURE: 2830 -4409.62 -96.4402 -66.5883 -95.7768 -4387.51 2.88999 -70.2858 1.49872 -4088.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 2594.6207 3609.5324 5558.3143 9.2758 -90884.0882 2336.5041 0.0000 0.0000 0.0000 -76775.8410 0.0000 -76775.8410 -76775.8410 0.0000 -4302.9623 -4295.0694 329585.6008 -4302.9623 -4295.0694 LINE MINIMIZER BRACKET: DX 3.41031e-07 3.06928e-06 DU -0.000333461 0.00699194 DUDX -9.39141 -7.24716 12.0592 PRESSURE: 2831 -4419.56 -92.1902 -69.4796 -92.1902 -4393.13 2.78268 -69.4796 2.78268 -4096.19 GPRESSURE: 2831 -4409.62 -96.441 -66.5884 -95.7776 -4387.51 2.89022 -70.2859 1.49907 -4088.08 ENERGY: 2831 2594.6215 3609.5320 5558.3143 9.2758 -90884.0890 2336.5043 0.0000 0.0000 0.0000 -76775.8411 0.0000 -76775.8411 -76775.8411 0.0000 -4302.9604 -4295.0674 329585.6008 -4302.9604 -4295.0674 LINE MINIMIZER BRACKET: DX 3.06928e-07 2.76235e-06 DU -0.000129039 0.00712098 DUDX -7.24716 -5.31738 12.0592 LINE MINIMIZER REDUCING GRADIENT FROM 4890.73 TO 4.89073 PRESSURE: 2832 -4417.7 -92.6472 -68.734 -92.6472 -4392.31 1.23315 -68.734 1.23315 -4095.95 GPRESSURE: 2832 -4409.18 -96.2679 -65.7722 -95.6966 -4388.97 1.66222 -69.5084 0.522428 -4089.32 ENERGY: 2832 2593.7890 3609.4246 5558.2860 9.2847 -90884.6994 2336.7239 0.0000 0.0000 0.0000 -76777.1912 0.0000 -76777.1912 -76777.1912 0.0000 -4301.9887 -4295.8241 329585.6008 -4301.9887 -4295.8241 PRESSURE: 2833 -4415.99 -93.1282 -67.9997 -93.1282 -4391.66 -0.307115 -67.9997 -0.307115 -4095.8 GPRESSURE: 2833 -4408.76 -96.1221 -64.9581 -95.6418 -4390.45 0.446762 -68.7377 -0.443625 -4090.52 ENERGY: 2833 2593.2560 3609.4210 5558.2628 9.2995 -90885.2974 2336.9732 0.0000 0.0000 0.0000 -76778.0848 0.0000 -76778.0848 -76778.0848 0.0000 -4301.1494 -4296.5753 329585.6008 -4301.1494 -4296.5753 PRESSURE: 2834 -4413.2 -94.0139 -66.5958 -94.0139 -4390.86 -3.38236 -66.5958 -3.38236 -4096.06 GPRESSURE: 2834 -4408.11 -95.7673 -63.3888 -95.4654 -4393.52 -1.97192 -67.2519 -2.36788 -4093.06 ENERGY: 2834 2593.0879 3609.7256 5558.2318 9.3468 -90886.6021 2337.5609 0.0000 0.0000 0.0000 -76778.6491 0.0000 -76778.6491 -76778.6491 0.0000 -4300.0383 -4298.2316 329585.6008 -4300.0383 -4298.2316 PRESSURE: 2835 -4409.22 -95.8346 -63.704 -95.8346 -4390.87 -9.56753 -63.704 -9.56753 -4098.3 GPRESSURE: 2835 -4406.7 -95.1409 -60.1263 -95.192 -4399.68 -6.82624 -64.1433 -6.23615 -4098.24 ENERGY: 2835 2596.3402 3611.5823 5558.2316 9.5127 -90889.1149 2339.0906 0.0000 0.0000 0.0000 -76774.3575 0.0000 -76774.3575 -76774.3575 0.0000 -4299.4634 -4301.5396 329585.6008 -4299.4634 -4301.5396 LINE MINIMIZER BRACKET: DX 0.000643877 0.00128775 DU -0.564227 4.2916 DUDX -2143.29 602.176 6088.33 PRESSURE: 2836 -4413.73 -93.8384 -66.8614 -93.8384 -4390.96 -2.75752 -66.8614 -2.75752 -4095.92 GPRESSURE: 2836 -4408.25 -95.8432 -63.6899 -95.5055 -4392.88 -1.48107 -67.536 -1.97692 -4092.5 ENERGY: 2836 2593.0251 3609.6299 5558.2365 9.3353 -90886.3258 2337.4316 0.0000 0.0000 0.0000 -76778.6675 0.0000 -76778.6675 -76778.6675 0.0000 -4300.2045 -4297.8786 329585.6008 -4300.2045 -4297.8786 LINE MINIMIZER BRACKET: DX 0.000512753 0.000131124 DU -0.582631 0.0184033 DUDX -2143.29 43.1829 602.176 PRESSURE: 2837 -4413.94 -93.7574 -66.9796 -93.7574 -4391.03 -2.51173 -66.9796 -2.51173 -4095.89 GPRESSURE: 2837 -4408.3 -95.8611 -63.8214 -95.5089 -4392.65 -1.28792 -67.6615 -1.82228 -4092.3 ENERGY: 2837 2593.0140 3609.5971 5558.2385 9.3310 -90886.2252 2337.3824 0.0000 0.0000 0.0000 -76778.6621 0.0000 -76778.6621 -76778.6621 0.0000 -4300.2849 -4297.7498 329585.6008 -4300.2849 -4297.7498 LINE MINIMIZER BRACKET: DX 5.12753e-05 0.000131124 DU -0.00532926 0.0184033 DUDX -175.419 43.1829 602.176 PRESSURE: 2838 -4413.76 -93.8243 -66.8765 -93.8243 -4390.97 -2.72487 -66.8765 -2.72487 -4095.92 GPRESSURE: 2838 -4408.25 -95.8436 -63.7072 -95.5034 -4392.85 -1.45633 -67.5522 -1.95784 -4092.48 ENERGY: 2838 2593.0230 3609.6249 5558.2368 9.3346 -90886.3109 2337.4243 0.0000 0.0000 0.0000 -76778.6673 0.0000 -76778.6673 -76778.6673 0.0000 -4300.2160 -4297.8596 329585.6008 -4300.2160 -4297.8596 LINE MINIMIZER BRACKET: DX 7.52535e-06 0.000131124 DU -0.000144596 0.0184033 DUDX 11.0968 43.1829 602.176 PRESSURE: 2839 -4413.73 -93.8384 -66.8614 -93.8384 -4390.96 -2.75752 -66.8614 -2.75752 -4095.92 GPRESSURE: 2839 -4408.25 -95.8432 -63.6899 -95.5055 -4392.88 -1.48107 -67.536 -1.97692 -4092.5 ENERGY: 2839 2593.0251 3609.6299 5558.2365 9.3353 -90886.3258 2337.4316 0.0000 0.0000 0.0000 -76778.6675 0.0000 -76778.6675 -76778.6675 0.0000 -4300.2045 -4297.8786 329585.6008 -4300.2045 -4297.8786 LINE MINIMIZER REDUCING GRADIENT FROM 4823.86 TO 4.82386 PRESSURE: 2840 -4417.51 -92.7689 -66.8254 -92.7689 -4391.45 -3.57261 -66.8254 -3.57261 -4092.3 GPRESSURE: 2840 -4413.11 -94.6247 -64.4289 -93.583 -4391.8 -3.15389 -67.9976 -3.18758 -4092.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 2592.4696 3610.6376 5558.1802 9.3120 -90889.5986 2338.1089 0.0000 0.0000 0.0000 -76780.8904 0.0000 -76780.8904 -76780.8904 0.0000 -4300.4192 -4299.0547 329585.6008 -4300.4192 -4299.0547 PRESSURE: 2841 -4421.98 -91.6823 -66.7241 -91.6823 -4392.49 -4.45057 -66.7241 -4.45057 -4089.12 GPRESSURE: 2841 -4418.12 -93.3843 -65.088 -91.6371 -4390.72 -4.86998 -68.3747 -4.44251 -4091.89 ENERGY: 2841 2592.8927 3611.9790 5558.1419 9.3088 -90892.8805 2338.8930 0.0000 0.0000 0.0000 -76781.6651 0.0000 -76781.6651 -76781.6651 0.0000 -4301.1935 -4300.2467 329585.6008 -4301.1935 -4300.2467 PRESSURE: 2842 -4432.8 -89.5295 -66.6032 -89.5295 -4396.2 -6.23425 -66.6032 -6.23425 -4084.45 GPRESSURE: 2842 -4428.38 -90.9268 -66.4327 -87.7681 -4388.57 -8.28004 -69.1617 -6.91983 -4091.29 ENERGY: 2842 2596.6735 3615.6631 5558.1194 9.3631 -90899.5240 2340.7803 0.0000 0.0000 0.0000 -76778.9246 0.0000 -76778.9246 -76778.9246 0.0000 -4304.4846 -4302.7463 329585.6008 -4304.4846 -4302.7463 LINE MINIMIZER BRACKET: DX 0.000606922 0.00121384 DU -0.774709 2.7405 DUDX -2441.78 -61.1239 4698.11 PRESSURE: 2843 -4422.98 -91.4613 -66.7129 -91.4613 -4392.74 -4.63193 -66.7129 -4.63193 -4088.55 GPRESSURE: 2843 -4419.17 -93.1341 -65.2258 -91.245 -4390.49 -5.21571 -68.4559 -4.69567 -4091.83 ENERGY: 2843 2593.0947 3612.2873 5558.1364 9.3106 -90893.5459 2339.0626 0.0000 0.0000 0.0000 -76781.6543 0.0000 -76781.6543 -76781.6543 0.0000 -4301.4250 -4300.4978 329585.6008 -4301.4250 -4300.4978 LINE MINIMIZER BRACKET: DX 0.000606922 0.000121384 DU -0.774709 0.0107907 DUDX -2441.78 -61.1239 414.866 PRESSURE: 2844 -4422.17 -91.6369 -66.7274 -91.6369 -4392.53 -4.48002 -66.7274 -4.48002 -4088.99 GPRESSURE: 2844 -4418.32 -93.3331 -65.1217 -91.5572 -4390.67 -4.93233 -68.3965 -4.48648 -4091.88 ENERGY: 2844 2592.9307 3612.0407 5558.1407 9.3091 -90893.0083 2338.9272 0.0000 0.0000 0.0000 -76781.6599 0.0000 -76781.6599 -76781.6599 0.0000 -4301.2298 -4300.2887 329585.6008 -4301.2298 -4300.2887 LINE MINIMIZER BRACKET: DX 0.000606922 2.47282e-05 DU -0.774709 0.00522452 DUDX -2441.78 -61.1239 35.8508 PRESSURE: 2845 -4422 -91.677 -66.7232 -91.677 -4392.49 -4.45269 -66.7232 -4.45269 -4089.1 GPRESSURE: 2845 -4418.15 -93.3783 -65.0905 -91.6277 -4390.72 -4.87582 -68.3759 -4.44649 -4091.89 ENERGY: 2845 2592.8969 3611.9859 5558.1418 9.3088 -90892.8947 2338.8968 0.0000 0.0000 0.0000 -76781.6645 0.0000 -76781.6645 -76781.6645 0.0000 -4301.1973 -4300.2513 329585.6008 -4301.1973 -4300.2513 LINE MINIMIZER BRACKET: DX 0.000606922 2.77437e-06 DU -0.774709 0.000616992 DUDX -2441.78 -61.1239 -50.2417 PRESSURE: 2846 -4421.98 -91.6823 -66.7241 -91.6823 -4392.49 -4.45057 -66.7241 -4.45057 -4089.12 GPRESSURE: 2846 -4418.12 -93.3843 -65.088 -91.6371 -4390.72 -4.86998 -68.3747 -4.44251 -4091.89 ENERGY: 2846 2592.8927 3611.9790 5558.1419 9.3088 -90892.8805 2338.8930 0.0000 0.0000 0.0000 -76781.6651 0.0000 -76781.6651 -76781.6651 0.0000 -4301.1935 -4300.2467 329585.6008 -4301.1935 -4300.2467 LINE MINIMIZER REDUCING GRADIENT FROM 5198.87 TO 5.19887 PRESSURE: 2847 -4420.91 -95.8739 -67.278 -95.8739 -4398.41 -3.55816 -67.278 -3.55816 -4085.95 GPRESSURE: 2847 -4416 -96.7108 -65.6917 -94.8752 -4393.07 -4.3892 -68.603 -3.60863 -4089.16 ENERGY: 2847 2592.8392 3613.4137 5558.0812 9.2433 -90896.9117 2339.4857 0.0000 0.0000 0.0000 -76783.8486 0.0000 -76783.8486 -76783.8486 0.0000 -4301.7551 -4299.4095 329585.6008 -4301.7551 -4299.4095 PRESSURE: 2848 -4420.54 -100.019 -67.8812 -100.019 -4404.86 -2.59416 -67.8812 -2.59416 -4083.29 GPRESSURE: 2848 -4414 -100.001 -66.3314 -98.0796 -4395.38 -3.82106 -68.8719 -2.68815 -4086.36 ENERGY: 2848 2593.9363 3615.2101 5558.0327 9.1882 -90900.9322 2340.1946 0.0000 0.0000 0.0000 -76784.3702 0.0000 -76784.3702 -76784.3702 0.0000 -4302.8999 -4298.5794 329585.6008 -4302.8999 -4298.5794 PRESSURE: 2849 -4421.6 -108.364 -69.097 -108.364 -4419.46 -0.800222 -69.097 -0.800222 -4079.77 GPRESSURE: 2849 -4409.98 -106.644 -67.5712 -104.558 -4399.98 -2.78115 -69.3809 -0.937692 -4080.89 ENERGY: 2849 2599.5796 3619.8882 5557.9720 9.1091 -90908.9463 2341.9600 0.0000 0.0000 0.0000 -76780.4374 0.0000 -76780.4374 -76780.4374 0.0000 -4306.9447 -4296.9488 329585.6008 -4306.9447 -4296.9488 LINE MINIMIZER BRACKET: DX 0.000566983 0.00113397 DU -0.521633 3.93279 DUDX -2319.68 557.3 6305.79 PRESSURE: 2850 -4420.58 -99.2427 -67.7632 -99.2427 -4403.61 -2.79424 -67.7632 -2.79424 -4083.75 GPRESSURE: 2850 -4414.39 -99.3839 -66.2071 -97.48 -4394.96 -3.94981 -68.8182 -2.88108 -4086.89 TIMING: 2850 CPU: 1130.85, 0.384404/step Wall: 1130.85, 0.384404/step, 0.122796 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2850 2593.6413 3614.8436 5558.0409 9.1978 -90900.1817 2340.0520 0.0000 0.0000 0.0000 -76784.4059 0.0000 -76784.4059 -76784.4059 0.0000 -4302.6476 -4298.7437 329585.6008 -4302.6476 -4298.7437 LINE MINIMIZER BRACKET: DX 0.000460039 0.000106944 DU -0.557355 0.0357214 DUDX -2319.68 14.8059 557.3 PRESSURE: 2851 -4420.58 -98.9062 -67.7035 -98.9062 -4403.06 -2.87549 -67.7035 -2.87549 -4083.94 GPRESSURE: 2851 -4414.54 -99.1174 -66.1447 -97.2204 -4394.76 -3.9993 -68.7862 -2.9586 -4087.1 ENERGY: 2851 2593.5271 3614.6899 5558.0446 9.2021 -90899.8443 2339.9920 0.0000 0.0000 0.0000 -76784.3888 0.0000 -76784.3888 -76784.3888 0.0000 -4302.5285 -4298.7970 329585.6008 -4302.5285 -4298.7970 LINE MINIMIZER BRACKET: DX 4.60039e-05 0.000106944 DU -0.0171588 0.0357214 DUDX -218.597 14.8059 557.3 PRESSURE: 2852 -4420.58 -99.2068 -67.7573 -99.2068 -4403.56 -2.80051 -67.7573 -2.80051 -4083.77 GPRESSURE: 2852 -4414.4 -99.3553 -66.2008 -97.4519 -4394.94 -3.9528 -68.8153 -2.88722 -4086.91 ENERGY: 2852 2593.6296 3614.8281 5558.0413 9.1982 -90900.1466 2340.0460 0.0000 0.0000 0.0000 -76784.4034 0.0000 -76784.4034 -76784.4034 0.0000 -4302.6339 -4298.7475 329585.6008 -4302.6339 -4298.7475 LINE MINIMIZER BRACKET: DX 4.60039e-06 0.000106944 DU -0.00256781 0.0357214 DUDX -8.52779 14.8059 557.3 PRESSURE: 2853 -4420.58 -99.2394 -67.7628 -99.2394 -4403.61 -2.79502 -67.7628 -2.79502 -4083.75 GPRESSURE: 2853 -4414.39 -99.3813 -66.2067 -97.4774 -4394.96 -3.95028 -68.818 -2.88184 -4086.89 ENERGY: 2853 2593.6402 3614.8421 5558.0410 9.1979 -90900.1785 2340.0514 0.0000 0.0000 0.0000 -76784.4060 0.0000 -76784.4060 -76784.4060 0.0000 -4302.6466 -4298.7445 329585.6008 -4302.6466 -4298.7445 LINE MINIMIZER BRACKET: DX 4.14035e-06 4.60039e-07 DU -0.00267826 0.000110451 DUDX -8.52779 12.4725 14.8059 PRESSURE: 2854 -4420.58 -99.2354 -67.7621 -99.2354 -4403.6 -2.79551 -67.7621 -2.79551 -4083.75 GPRESSURE: 2854 -4414.39 -99.3779 -66.2059 -97.4742 -4394.95 -3.95043 -68.8177 -2.88231 -4086.89 ENERGY: 2854 2593.6391 3614.8407 5558.0410 9.1979 -90900.1750 2340.0509 0.0000 0.0000 0.0000 -76784.4055 0.0000 -76784.4055 -76784.4055 0.0000 -4302.6450 -4298.7444 329585.6008 -4302.6450 -4298.7444 LINE MINIMIZER BRACKET: DX 4.14035e-07 4.60039e-07 DU -0.000563479 0.000110451 DUDX 10.3711 12.4725 14.8059 PRESSURE: 2855 -4420.58 -99.2394 -67.7628 -99.2394 -4403.61 -2.79502 -67.7628 -2.79502 -4083.75 GPRESSURE: 2855 -4414.39 -99.3813 -66.2067 -97.4774 -4394.96 -3.95028 -68.818 -2.88184 -4086.89 ENERGY: 2855 2593.6402 3614.8421 5558.0410 9.1979 -90900.1785 2340.0514 0.0000 0.0000 0.0000 -76784.4060 0.0000 -76784.4060 -76784.4060 0.0000 -4302.6466 -4298.7445 329585.6008 -4302.6466 -4298.7445 LINE MINIMIZER REDUCING GRADIENT FROM 4610.35 TO 4.61035 PRESSURE: 2856 -4419.01 -98.9015 -67.1604 -98.9015 -4397.12 -3.32745 -67.1604 -3.32745 -4088.9 GPRESSURE: 2856 -4413.56 -97.9112 -65.6037 -96.5656 -4390.17 -4.17235 -67.2989 -2.95518 -4089.95 ENERGY: 2856 2592.2278 3616.0915 5557.9673 9.1508 -90902.2815 2340.5229 0.0000 0.0000 0.0000 -76786.3212 0.0000 -76786.3212 -76786.3212 0.0000 -4301.6769 -4297.8904 329585.6008 -4301.6769 -4297.8904 PRESSURE: 2857 -4417.96 -98.5632 -66.5355 -98.5632 -4391.21 -3.88104 -66.5355 -3.88104 -4094.68 GPRESSURE: 2857 -4412.72 -96.4416 -64.971 -95.6589 -4385.41 -4.40748 -65.7491 -3.03598 -4093.13 ENERGY: 2857 2591.7682 3617.7005 5557.9108 9.1250 -90904.4202 2341.0884 0.0000 0.0000 0.0000 -76786.8274 0.0000 -76786.8274 -76786.8274 0.0000 -4301.2823 -4297.0897 329585.6008 -4301.2823 -4297.0897 PRESSURE: 2858 -4417.71 -97.8457 -65.3504 -97.8457 -4380.98 -5.09307 -65.3504 -5.09307 -4107.84 GPRESSURE: 2858 -4411.33 -93.4635 -63.7368 -93.8092 -4375.94 -4.95261 -62.695 -3.26228 -4099.57 ENERGY: 2858 2593.7064 3621.9979 5557.8495 9.1384 -90908.7691 2342.5005 0.0000 0.0000 0.0000 -76783.5764 0.0000 -76783.5764 -76783.5764 0.0000 -4302.1774 -4295.6141 329585.6008 -4302.1774 -4295.6141 LINE MINIMIZER BRACKET: DX 0.000576054 0.00115211 DU -0.506186 3.25093 DUDX -2141.79 326.571 5263.96 PRESSURE: 2859 -4418.05 -98.6075 -66.6139 -98.6075 -4391.98 -3.80039 -66.6139 -3.80039 -4093.87 GPRESSURE: 2859 -4412.82 -96.6373 -65.0508 -95.7807 -4386.05 -4.37031 -65.9518 -3.02168 -4092.7 ENERGY: 2859 2591.7747 3617.4614 5557.9175 9.1273 -90904.1261 2341.0063 0.0000 0.0000 0.0000 -76786.8390 0.0000 -76786.8390 -76786.8390 0.0000 -4301.2994 -4297.1922 329585.6008 -4301.2994 -4297.1922 LINE MINIMIZER BRACKET: DX 0.000498013 7.80409e-05 DU -0.517831 0.0116447 DUDX -2141.79 -7.80301 326.571 PRESSURE: 2860 -4418.04 -98.6054 -66.6086 -98.6054 -4391.9 -3.80156 -66.6086 -3.80156 -4093.95 GPRESSURE: 2860 -4412.81 -96.6206 -65.0454 -95.7713 -4385.99 -4.36725 -65.9344 -3.01611 -4092.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 2591.7732 3617.4850 5557.9168 9.1270 -90904.1568 2341.0144 0.0000 0.0000 0.0000 -76786.8403 0.0000 -76786.8403 -76786.8403 0.0000 -4301.2988 -4297.1834 329585.6008 -4301.2988 -4297.1834 LINE MINIMIZER BRACKET: DX 7.80409e-06 7.02368e-05 DU -0.00127642 0.0129211 DUDX -7.80301 25.6376 326.571 PRESSURE: 2861 -4418.05 -98.6058 -66.6095 -98.6058 -4391.91 -3.80077 -66.6095 -3.80077 -4093.94 GPRESSURE: 2861 -4412.81 -96.6225 -65.0462 -95.7725 -4385.99 -4.36689 -65.9365 -3.01597 -4092.75 ENERGY: 2861 2591.7734 3617.4827 5557.9169 9.1271 -90904.1539 2341.0136 0.0000 0.0000 0.0000 -76786.8404 0.0000 -76786.8404 -76786.8404 0.0000 -4301.2990 -4297.1844 329585.6008 -4301.2990 -4297.1844 LINE MINIMIZER BRACKET: DX 7.02368e-06 7.80409e-07 DU -0.00134904 7.26156e-05 DUDX -7.80301 22.2937 25.6376 PRESSURE: 2862 -4418.05 -98.6062 -66.61 -98.6062 -4391.91 -3.80019 -66.61 -3.80019 -4093.94 GPRESSURE: 2862 -4412.81 -96.6242 -65.0468 -95.7735 -4386 -4.36671 -65.9382 -3.01599 -4092.74 ENERGY: 2862 2591.7735 3617.4805 5557.9169 9.1271 -90904.1513 2341.0129 0.0000 0.0000 0.0000 -76786.8405 0.0000 -76786.8405 -76786.8405 0.0000 -4301.2994 -4297.1855 329585.6008 -4301.2994 -4297.1855 LINE MINIMIZER BRACKET: DX 6.32131e-06 7.02368e-07 DU -0.00145384 0.0001048 DUDX -7.80301 19.2841 22.2937 PRESSURE: 2863 -4418.05 -98.6037 -66.6096 -98.6037 -4391.93 -3.80109 -66.6096 -3.80109 -4093.93 GPRESSURE: 2863 -4412.82 -96.6227 -65.0463 -95.7716 -4386.01 -4.3681 -65.9388 -3.01753 -4092.74 ENERGY: 2863 2591.7736 3617.4786 5557.9170 9.1271 -90904.1501 2341.0122 0.0000 0.0000 0.0000 -76786.8416 0.0000 -76786.8416 -76786.8416 0.0000 -4301.3008 -4297.1878 329585.6008 -4301.3008 -4297.1878 LINE MINIMIZER BRACKET: DX 5.68918e-06 6.32131e-07 DU -0.00256347 0.00110964 DUDX -7.80301 16.5701 19.2841 PRESSURE: 2864 -4418.05 -98.6045 -66.6095 -98.6045 -4391.93 -3.8012 -66.6095 -3.8012 -4093.92 GPRESSURE: 2864 -4412.82 -96.6246 -65.0462 -95.773 -4386.02 -4.36867 -65.9395 -3.01806 -4092.73 ENERGY: 2864 2591.7737 3617.4769 5557.9170 9.1271 -90904.1476 2341.0116 0.0000 0.0000 0.0000 -76786.8413 0.0000 -76786.8413 -76786.8413 0.0000 -4301.3006 -4297.1881 329585.6008 -4301.3006 -4297.1881 LINE MINIMIZER BRACKET: DX 5.68918e-07 6.32131e-07 DU -0.000288601 0.00110964 DUDX 14.1293 16.5701 19.2841 PRESSURE: 2865 -4418.05 -98.6037 -66.6096 -98.6037 -4391.93 -3.80109 -66.6096 -3.80109 -4093.93 GPRESSURE: 2865 -4412.82 -96.6227 -65.0463 -95.7716 -4386.01 -4.3681 -65.9388 -3.01753 -4092.74 ENERGY: 2865 2591.7736 3617.4786 5557.9170 9.1271 -90904.1501 2341.0122 0.0000 0.0000 0.0000 -76786.8416 0.0000 -76786.8416 -76786.8416 0.0000 -4301.3008 -4297.1878 329585.6008 -4301.3008 -4297.1878 LINE MINIMIZER REDUCING GRADIENT FROM 3871.06 TO 3.87106 PRESSURE: 2866 -4410.72 -96.8758 -67.6085 -96.8758 -4389.62 -5.45482 -67.6085 -5.45482 -4084.84 GPRESSURE: 2866 -4409.98 -94.3561 -67.059 -94.2746 -4389.08 -6.2793 -67.1877 -4.66703 -4088.28 ENERGY: 2866 2590.6134 3617.2369 5557.8402 9.1293 -90904.8527 2341.5345 0.0000 0.0000 0.0000 -76788.4984 0.0000 -76788.4984 -76788.4984 0.0000 -4295.0610 -4295.7805 329585.6008 -4295.0610 -4295.7805 PRESSURE: 2867 -4403.99 -95.1138 -68.5821 -95.1138 -4387.81 -7.12915 -68.5821 -7.12915 -4076.21 GPRESSURE: 2867 -4407.31 -92.0637 -69.0364 -92.755 -4392.24 -8.20434 -68.4102 -6.32731 -4083.9 ENERGY: 2867 2590.3286 3617.2726 5557.7769 9.1455 -90905.6212 2342.1252 0.0000 0.0000 0.0000 -76788.9725 0.0000 -76788.9725 -76788.9725 0.0000 -4289.3363 -4294.4847 329585.6008 -4289.3363 -4294.4847 PRESSURE: 2868 -4391.97 -91.5866 -70.5353 -91.5866 -4385.65 -10.3933 -70.5353 -10.3933 -4060.2 GPRESSURE: 2868 -4402.18 -87.5152 -72.9835 -89.7435 -4398.8 -11.9527 -70.8428 -9.55503 -4075.21 ENERGY: 2868 2592.3846 3618.1763 5557.6906 9.2191 -90907.2217 2343.5116 0.0000 0.0000 0.0000 -76786.2396 0.0000 -76786.2396 -76786.2396 0.0000 -4279.2739 -4292.0653 329585.6008 -4279.2739 -4292.0653 LINE MINIMIZER BRACKET: DX 0.000596535 0.00119307 DU -0.474096 2.73299 DUDX -1806.89 256.404 4381.51 PRESSURE: 2869 -4404.8 -95.3325 -68.4715 -95.3325 -4388.01 -6.91494 -68.4715 -6.91494 -4077.24 GPRESSURE: 2869 -4407.65 -92.3466 -68.8029 -92.9424 -4391.86 -7.96065 -68.2704 -6.11462 -4084.43 ENERGY: 2869 2590.3165 3617.2534 5557.7839 9.1428 -90905.5310 2342.0495 0.0000 0.0000 0.0000 -76788.9850 0.0000 -76788.9850 -76788.9850 0.0000 -4290.0151 -4294.6450 329585.6008 -4290.0151 -4294.6450 LINE MINIMIZER BRACKET: DX 0.00052378 7.27554e-05 DU -0.486608 0.0125122 DUDX -1806.89 4.81656 256.404 PRESSURE: 2870 -4405.38 -95.4866 -68.3847 -95.4866 -4388.14 -6.7717 -68.3847 -6.7717 -4077.98 GPRESSURE: 2870 -4407.89 -92.5467 -68.6295 -93.0744 -4391.57 -7.79572 -68.1616 -5.97197 -4084.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 2590.3158 3617.2421 5557.7890 9.1409 -90905.4627 2341.9956 0.0000 0.0000 0.0000 -76788.9793 0.0000 -76788.9793 -76788.9793 0.0000 -4290.5040 -4294.7566 329585.6008 -4290.5040 -4294.7566 LINE MINIMIZER BRACKET: DX 5.2378e-05 7.27554e-05 DU -0.00577947 0.0125122 DUDX -176.314 4.81656 256.404 PRESSURE: 2871 -4404.86 -95.3495 -68.4631 -95.3495 -4388.03 -6.90094 -68.4631 -6.90094 -4077.32 GPRESSURE: 2871 -4407.68 -92.3684 -68.7861 -92.9569 -4391.84 -7.94438 -68.2602 -6.10059 -4084.47 ENERGY: 2871 2590.3161 3617.2521 5557.7844 9.1426 -90905.5291 2342.0440 0.0000 0.0000 0.0000 -76788.9899 0.0000 -76788.9899 -76788.9899 0.0000 -4290.0697 -4294.6620 329585.6008 -4290.0697 -4294.6620 LINE MINIMIZER BRACKET: DX 4.71402e-05 5.2378e-06 DU -0.0105849 0.00480544 DUDX -176.314 -13.2914 4.81656 PRESSURE: 2872 -4404.86 -95.348 -68.4639 -95.348 -4388.03 -6.90238 -68.4639 -6.90238 -4077.31 GPRESSURE: 2872 -4407.67 -92.3664 -68.7878 -92.9556 -4391.84 -7.94603 -68.2612 -6.10201 -4084.47 ENERGY: 2872 2590.3162 3617.2523 5557.7843 9.1426 -90905.5298 2342.0446 0.0000 0.0000 0.0000 -76788.9899 0.0000 -76788.9899 -76788.9899 0.0000 -4290.0649 -4294.6608 329585.6008 -4290.0649 -4294.6608 LINE MINIMIZER BRACKET: DX 5.2378e-07 4.71402e-06 DU -2.83348e-05 0.00483377 DUDX -13.2914 -11.48 4.81656 PRESSURE: 2873 -4404.85 -95.3441 -68.4623 -95.3441 -4388.02 -6.90212 -68.4623 -6.90212 -4077.31 GPRESSURE: 2873 -4407.67 -92.3621 -68.7867 -92.9521 -4391.84 -7.94611 -68.2598 -6.10176 -4084.47 ENERGY: 2873 2590.3162 3617.2524 5557.7843 9.1426 -90905.5283 2342.0451 0.0000 0.0000 0.0000 -76788.9878 0.0000 -76788.9878 -76788.9878 0.0000 -4290.0580 -4294.6574 329585.6008 -4290.0580 -4294.6574 LINE MINIMIZER BRACKET: DX 5.2378e-07 4.71402e-07 DU -2.83348e-05 0.00210083 DUDX -13.2914 -11.48 -9.84781 PRESSURE: 2874 -4404.86 -95.348 -68.4639 -95.348 -4388.03 -6.90238 -68.4639 -6.90238 -4077.31 GPRESSURE: 2874 -4407.67 -92.3664 -68.7878 -92.9556 -4391.84 -7.94603 -68.2612 -6.10201 -4084.47 ENERGY: 2874 2590.3162 3617.2523 5557.7843 9.1426 -90905.5298 2342.0446 0.0000 0.0000 0.0000 -76788.9899 0.0000 -76788.9899 -76788.9899 0.0000 -4290.0649 -4294.6608 329585.6008 -4290.0649 -4294.6608 LINE MINIMIZER REDUCING GRADIENT FROM 4168.75 TO 4.16875 PRESSURE: 2875 -4402.65 -95.7446 -68.1076 -95.7446 -4385.32 -6.46529 -68.1076 -6.46529 -4078.33 GPRESSURE: 2875 -4408.76 -93.6979 -68.9237 -94.8393 -4392.49 -7.83213 -67.5839 -5.75404 -4086.71 ENERGY: 2875 2590.0369 3616.4882 5557.6711 9.1625 -90906.5753 2342.4336 0.0000 0.0000 0.0000 -76790.7829 0.0000 -76790.7829 -76790.7829 0.0000 -4288.7693 -4295.9865 329585.6008 -4288.7693 -4295.9865 PRESSURE: 2876 -4400.92 -96.1747 -67.7208 -96.1747 -4383.01 -6.02353 -67.7208 -6.02353 -4079.66 GPRESSURE: 2876 -4409.92 -95.069 -69.0216 -96.7633 -4393.15 -7.70675 -66.8707 -5.3955 -4088.86 ENERGY: 2876 2590.4264 3615.9940 5557.5677 9.1907 -90907.6116 2342.8926 0.0000 0.0000 0.0000 -76791.5401 0.0000 -76791.5401 -76791.5401 0.0000 -4287.8630 -4297.3119 329585.6008 -4287.8630 -4297.3119 PRESSURE: 2877 -4398.78 -96.9759 -66.9324 -96.9759 -4379.73 -5.16477 -66.9324 -5.16477 -4083.74 GPRESSURE: 2877 -4412.34 -97.7724 -69.1932 -100.568 -4394.64 -7.46293 -65.4185 -4.68584 -4093.46 ENERGY: 2877 2593.2132 3615.8152 5557.3904 9.2721 -90909.8241 2344.0207 0.0000 0.0000 0.0000 -76790.1124 0.0000 -76790.1124 -76790.1124 0.0000 -4287.4148 -4300.1459 329585.6008 -4287.4148 -4300.1459 LINE MINIMIZER BRACKET: DX 0.000548207 0.00109641 DU -0.757135 1.42763 DUDX -2328.34 -487.233 3197.5 PRESSURE: 2878 -4400.54 -96.2992 -67.6034 -96.2992 -4382.48 -5.9037 -67.6034 -5.9037 -4080.13 GPRESSURE: 2878 -4410.25 -95.4507 -69.036 -97.2958 -4393.37 -7.67256 -66.6636 -5.29558 -4089.49 ENERGY: 2878 2590.6484 3615.9062 5557.5413 9.1999 -90907.9199 2343.0298 0.0000 0.0000 0.0000 -76791.5945 0.0000 -76791.5945 -76791.5945 0.0000 -4287.7163 -4297.7030 329585.6008 -4287.7163 -4297.7030 LINE MINIMIZER BRACKET: DX 0.000149277 0.000947137 DU -0.0544108 1.48204 DUDX -487.233 14.2235 3197.5 PRESSURE: 2879 -4400.57 -96.2915 -67.6109 -96.2915 -4382.54 -5.91516 -67.6109 -5.91516 -4080.08 GPRESSURE: 2879 -4410.21 -95.4178 -69.0307 -97.2475 -4393.35 -7.6753 -66.6794 -5.30477 -4089.43 ENERGY: 2879 2590.6239 3615.9141 5557.5439 9.1989 -90907.8887 2343.0158 0.0000 0.0000 0.0000 -76791.5921 0.0000 -76791.5921 -76791.5921 0.0000 -4287.7291 -4297.6634 329585.6008 -4287.7291 -4297.6634 LINE MINIMIZER BRACKET: DX 1.49277e-05 0.000947137 DU -0.00239156 1.48204 DUDX -35.9341 14.2235 3197.5 PRESSURE: 2880 -4400.54 -96.2975 -67.6047 -96.2975 -4382.49 -5.90453 -67.6047 -5.90453 -4080.12 GPRESSURE: 2880 -4410.25 -95.4466 -69.0361 -97.2901 -4393.36 -7.67255 -66.6656 -5.29624 -4089.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 2590.6459 3615.9070 5557.5415 9.1998 -90907.9164 2343.0284 0.0000 0.0000 0.0000 -76791.5939 0.0000 -76791.5939 -76791.5939 0.0000 -4287.7170 -4297.6986 329585.6008 -4287.7170 -4297.6986 LINE MINIMIZER BRACKET: DX 1.49277e-06 0.000947137 DU -0.000588773 1.48204 DUDX 9.20754 14.2235 3197.5 PRESSURE: 2881 -4400.54 -96.2992 -67.6034 -96.2992 -4382.48 -5.9037 -67.6034 -5.9037 -4080.13 GPRESSURE: 2881 -4410.25 -95.4507 -69.036 -97.2958 -4393.37 -7.67256 -66.6636 -5.29558 -4089.49 ENERGY: 2881 2590.6484 3615.9062 5557.5413 9.1999 -90907.9199 2343.0298 0.0000 0.0000 0.0000 -76791.5945 0.0000 -76791.5945 -76791.5945 0.0000 -4287.7163 -4297.7030 329585.6008 -4287.7163 -4297.7030 LINE MINIMIZER REDUCING GRADIENT FROM 4042.17 TO 4.04217 PRESSURE: 2882 -4398.87 -95.3817 -68.0245 -95.3817 -4382.06 -6.04788 -68.0245 -6.04788 -4086.48 GPRESSURE: 2882 -4406.61 -95.2498 -69.2461 -97.1186 -4392.12 -7.31919 -65.8334 -4.5836 -4091.07 ENERGY: 2882 2591.4962 3614.9224 5557.4198 9.1988 -90909.5937 2343.2244 0.0000 0.0000 0.0000 -76793.3320 0.0000 -76793.3320 -76793.3320 0.0000 -4289.1374 -4296.5984 329585.6008 -4289.1374 -4296.5984 PRESSURE: 2883 -4397.56 -94.4636 -68.4283 -94.4636 -4381.99 -6.19407 -68.4283 -6.19407 -4093.1 GPRESSURE: 2883 -4402.93 -95.0592 -69.447 -96.9415 -4390.87 -6.96794 -64.991 -3.8735 -4092.57 ENERGY: 2883 2592.9990 3614.1972 5557.3093 9.2099 -90911.2152 2343.4786 0.0000 0.0000 0.0000 -76794.0212 0.0000 -76794.0212 -76794.0212 0.0000 -4290.8833 -4295.4568 329585.6008 -4290.8833 -4295.4568 PRESSURE: 2884 -4396.31 -92.5762 -69.2412 -92.5762 -4383.04 -6.51349 -69.2412 -6.51349 -4107.52 GPRESSURE: 2884 -4395.83 -94.6464 -69.8661 -96.573 -4388.47 -6.28149 -63.3253 -2.47105 -4095.67 ENERGY: 2884 2597.9700 3613.5229 5557.1213 9.2682 -90914.5360 2344.1660 0.0000 0.0000 0.0000 -76792.4876 0.0000 -76792.4876 -76792.4876 0.0000 -4295.6229 -4293.3232 329585.6008 -4295.6229 -4293.3232 LINE MINIMIZER BRACKET: DX 0.000538282 0.00107656 DU -0.689246 1.53367 DUDX -2216.92 -390.965 3262.78 PRESSURE: 2885 -4397.34 -94.2195 -68.5278 -94.2195 -4382.03 -6.24236 -68.5278 -6.24236 -4094.58 GPRESSURE: 2885 -4402.16 -94.9733 -69.5032 -96.859 -4390.61 -6.90528 -64.8244 -3.7376 -4092.89 ENERGY: 2885 2593.4083 3614.0749 5557.2870 9.2138 -90911.5707 2343.5411 0.0000 0.0000 0.0000 -76794.0456 0.0000 -76794.0456 -76794.0456 0.0000 -4291.3170 -4295.2199 329585.6008 -4291.3170 -4295.2199 LINE MINIMIZER BRACKET: DX 0.000115914 0.00096065 DU -0.0243203 1.55799 DUDX -390.965 2.29668 3262.78 LINE MINIMIZER REDUCING GRADIENT FROM 3728.28 TO 3.72828 PRESSURE: 2886 -4399.17 -92.7984 -65.9465 -92.7984 -4388.13 -7.43004 -65.9465 -7.43004 -4093.01 GPRESSURE: 2886 -4400.65 -93.0434 -67.6329 -95.2295 -4393.28 -7.03199 -62.7685 -4.23871 -4089.51 ENERGY: 2886 2593.5336 3612.9881 5557.2067 9.2081 -90912.2504 2343.6717 0.0000 0.0000 0.0000 -76795.6422 0.0000 -76795.6422 -76795.6422 0.0000 -4293.4359 -4294.4810 329585.6008 -4293.4359 -4294.4810 PRESSURE: 2887 -4401.27 -91.3552 -63.3953 -91.3552 -4394.52 -8.58676 -63.3953 -8.58676 -4091.66 GPRESSURE: 2887 -4399.1 -91.0992 -65.7918 -93.5855 -4395.92 -7.11782 -60.7421 -4.69417 -4086.05 ENERGY: 2887 2594.3206 3612.1115 5557.1368 9.2160 -90912.8597 2343.8529 0.0000 0.0000 0.0000 -76796.2219 0.0000 -76796.2219 -76796.2219 0.0000 -4295.8161 -4293.6913 329585.6008 -4295.8161 -4293.6913 PRESSURE: 2888 -4406.69 -88.3609 -58.2518 -88.3609 -4408.35 -11.091 -58.2518 -11.091 -4090.03 GPRESSURE: 2888 -4396.24 -87.1195 -62.0627 -90.2 -4401.35 -7.44646 -56.6508 -5.77238 -4079.29 ENERGY: 2888 2597.8797 3610.9894 5557.0277 9.2724 -90914.1462 2344.3682 0.0000 0.0000 0.0000 -76794.6088 0.0000 -76794.6088 -76794.6088 0.0000 -4301.6882 -4292.2939 329585.6008 -4301.6882 -4292.2939 LINE MINIMIZER BRACKET: DX 0.000540509 0.00108102 DU -0.579741 1.61312 DUDX -1994.53 -260.2 3210.35 PRESSURE: 2889 -4401.77 -91.0729 -62.9079 -91.0729 -4395.84 -8.83094 -62.9079 -8.83094 -4091.44 GPRESSURE: 2889 -4398.83 -90.7186 -65.4472 -93.2636 -4396.46 -7.14516 -60.3592 -4.79744 -4085.37 ENERGY: 2889 2594.5574 3611.9615 5557.1241 9.2192 -90912.9957 2343.8952 0.0000 0.0000 0.0000 -76796.2384 0.0000 -76796.2384 -76796.2384 0.0000 -4296.3500 -4293.5547 329585.6008 -4296.3500 -4293.5547 LINE MINIMIZER BRACKET: DX 0.000108102 0.000972916 DU -0.0164887 1.62961 DUDX -260.2 86.7047 3210.35 PRESSURE: 2890 -4401.69 -91.1236 -62.989 -91.1236 -4395.58 -8.78666 -62.989 -8.78666 -4091.49 GPRESSURE: 2890 -4398.89 -90.7871 -65.5024 -93.3216 -4396.35 -7.14056 -60.4213 -4.77841 -4085.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 2594.5125 3611.9880 5557.1263 9.2186 -90912.9713 2343.8874 0.0000 0.0000 0.0000 -76796.2385 0.0000 -76796.2385 -76796.2385 0.0000 -4296.2526 -4293.5800 329585.6008 -4296.2526 -4293.5800 LINE MINIMIZER BRACKET: DX 8.85123e-05 1.95894e-05 DU -0.0165928 0.000104042 DUDX -260.2 23.8496 86.7047 PRESSURE: 2891 -4401.64 -91.1468 -63.0256 -91.1468 -4395.48 -8.76387 -63.0256 -8.76387 -4091.5 GPRESSURE: 2891 -4398.91 -90.8184 -65.5276 -93.3483 -4396.31 -7.13564 -60.4496 -4.76733 -4085.56 ENERGY: 2891 2594.4925 3612.0001 5557.1274 9.2183 -90912.9604 2343.8839 0.0000 0.0000 0.0000 -76796.2382 0.0000 -76796.2382 -76796.2382 0.0000 -4296.2089 -4293.5916 329585.6008 -4296.2089 -4293.5916 LINE MINIMIZER BRACKET: DX 8.85123e-06 1.95894e-05 DU -0.000250675 0.000104042 DUDX -4.57213 23.8496 86.7047 PRESSURE: 2892 -4401.67 -91.1277 -62.9964 -91.1277 -4395.56 -8.78235 -62.9964 -8.78235 -4091.49 GPRESSURE: 2892 -4398.89 -90.7932 -65.5071 -93.3263 -4396.34 -7.14028 -60.4267 -4.77688 -4085.51 ENERGY: 2892 2594.5079 3611.9908 5557.1266 9.2185 -90912.9675 2343.8866 0.0000 0.0000 0.0000 -76796.2371 0.0000 -76796.2371 -76796.2371 0.0000 -4296.2409 -4293.5810 329585.6008 -4296.2409 -4293.5810 LINE MINIMIZER BRACKET: DX 2.02316e-06 1.95894e-05 DU -0.0014141 0.000104042 DUDX 17.346 23.8496 86.7047 PRESSURE: 2893 -4401.69 -91.1236 -62.989 -91.1236 -4395.58 -8.78666 -62.989 -8.78666 -4091.49 GPRESSURE: 2893 -4398.89 -90.7871 -65.5024 -93.3216 -4396.35 -7.14056 -60.4213 -4.77841 -4085.5 ENERGY: 2893 2594.5125 3611.9880 5557.1263 9.2186 -90912.9713 2343.8874 0.0000 0.0000 0.0000 -76796.2385 0.0000 -76796.2385 -76796.2385 0.0000 -4296.2526 -4293.5800 329585.6008 -4296.2526 -4293.5800 LINE MINIMIZER REDUCING GRADIENT FROM 4640.55 TO 4.64055 PRESSURE: 2894 -4404.84 -92.1136 -64.2193 -92.1136 -4397.2 -8.45979 -64.2193 -8.45979 -4093.51 GPRESSURE: 2894 -4399.28 -91.6605 -66.8298 -94.2293 -4393.64 -5.68859 -62.1485 -4.34103 -4086.64 ENERGY: 2894 2594.1255 3611.1269 5557.0599 9.2281 -90913.6390 2344.1927 0.0000 0.0000 0.0000 -76797.9059 0.0000 -76797.9059 -76797.9059 0.0000 -4298.5165 -4293.1888 329585.6008 -4298.5165 -4293.1888 PRESSURE: 2895 -4408.41 -93.0799 -65.4051 -93.0799 -4399.18 -8.11522 -65.4051 -8.11522 -4095.93 GPRESSURE: 2895 -4399.74 -92.5141 -68.1013 -95.1079 -4390.94 -4.20447 -63.8289 -3.87591 -4087.83 ENERGY: 2895 2594.3902 3610.5016 5557.0030 9.2470 -90914.3119 2344.5550 0.0000 0.0000 0.0000 -76798.6150 0.0000 -76798.6150 -76798.6150 0.0000 -4301.1772 -4292.8381 329585.6008 -4301.1772 -4292.8381 PRESSURE: 2896 -4416.76 -95.1346 -67.8495 -95.1346 -4404.43 -7.51719 -67.8495 -7.51719 -4101.98 GPRESSURE: 2896 -4400.7 -94.3419 -70.6918 -96.9907 -4385.74 -1.30502 -67.2319 -2.99641 -4090.41 ENERGY: 2896 2596.8757 3609.9585 5556.9176 9.3132 -90915.7027 2345.4521 0.0000 0.0000 0.0000 -76797.1856 0.0000 -76797.1856 -76797.1856 0.0000 -4307.7217 -4292.2835 329585.6008 -4307.7217 -4292.2835 LINE MINIMIZER BRACKET: DX 0.000467885 0.000935771 DU -0.709118 1.4294 DUDX -2600.26 -559.233 3527.37 PRESSURE: 2897 -4409.43 -93.3172 -65.7542 -93.3172 -4399.8 -8.03833 -65.7542 -8.03833 -4096.67 GPRESSURE: 2897 -4399.86 -92.7233 -68.473 -95.3212 -4390.24 -3.82184 -64.3095 -3.76122 -4088.19 ENERGY: 2897 2594.5719 3610.3741 5556.9894 9.2537 -90914.5031 2344.6619 0.0000 0.0000 0.0000 -76798.6522 0.0000 -76798.6522 -76798.6522 0.0000 -4301.9693 -4292.7617 329585.6008 -4301.9693 -4292.7617 LINE MINIMIZER BRACKET: DX 0.00012539 0.000810381 DU -0.0371821 1.46659 DUDX -559.233 -11.9813 3527.37 PRESSURE: 2898 -4410.13 -93.5063 -65.9339 -93.5063 -4400.22 -7.99329 -65.9339 -7.99329 -4097.14 GPRESSURE: 2898 -4399.96 -92.8929 -68.6665 -95.4945 -4389.8 -3.57862 -64.572 -3.69153 -4088.39 ENERGY: 2898 2594.7142 3610.3007 5556.9809 9.2584 -90914.6301 2344.7331 0.0000 0.0000 0.0000 -76798.6428 0.0000 -76798.6428 -76798.6428 0.0000 -4302.5001 -4292.7174 329585.6008 -4302.5001 -4292.7174 LINE MINIMIZER BRACKET: DX 0.00012539 8.10381e-05 DU -0.0371821 0.00942034 DUDX -559.233 -11.9813 341.738 PRESSURE: 2899 -4409.5 -93.3401 -65.7748 -93.3401 -4399.84 -8.03479 -65.7748 -8.03479 -4096.72 GPRESSURE: 2899 -4399.86 -92.7442 -68.4951 -95.3424 -4390.2 -3.7989 -64.3379 -3.75488 -4088.2 ENERGY: 2899 2594.5852 3610.3664 5556.9885 9.2542 -90914.5148 2344.6689 0.0000 0.0000 0.0000 -76798.6515 0.0000 -76798.6515 -76798.6515 0.0000 -4302.0207 -4292.7557 329585.6008 -4302.0207 -4292.7557 LINE MINIMIZER BRACKET: DX 0.00012539 8.10381e-06 DU -0.0371821 0.000635262 DUDX -559.233 -11.9813 23.3867 PRESSURE: 2900 -4409.44 -93.3183 -65.7559 -93.3183 -4399.81 -8.03857 -65.7559 -8.03857 -4096.68 GPRESSURE: 2900 -4399.86 -92.7243 -68.4747 -95.3221 -4390.24 -3.82027 -64.3119 -3.76116 -4088.19 TIMING: 2900 CPU: 1149.96, 0.382355/step Wall: 1149.96, 0.382355/step, 0.116831 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900 2594.5732 3610.3733 5556.9893 9.2537 -90914.5048 2344.6626 0.0000 0.0000 0.0000 -76798.6526 0.0000 -76798.6526 -76798.6526 0.0000 -4301.9750 -4292.7617 329585.6008 -4301.9750 -4292.7617 LINE MINIMIZER BRACKET: DX 8.10381e-07 7.29343e-06 DU -0.000472793 0.00110805 DUDX -11.9813 -8.44384 23.3867 PRESSURE: 2901 -4409.45 -93.3204 -65.7575 -93.3204 -4399.81 -8.03746 -65.7575 -8.03746 -4096.68 GPRESSURE: 2901 -4399.86 -92.7262 -68.4765 -95.3241 -4390.24 -3.81736 -64.3143 -3.75985 -4088.19 ENERGY: 2901 2594.5744 3610.3726 5556.9892 9.2538 -90914.5064 2344.6632 0.0000 0.0000 0.0000 -76798.6531 0.0000 -76798.6531 -76798.6531 0.0000 -4301.9803 -4292.7619 329585.6008 -4301.9803 -4292.7619 LINE MINIMIZER BRACKET: DX 7.29343e-07 6.56409e-06 DU -0.000495098 0.00160315 DUDX -8.44384 -5.26041 23.3867 PRESSURE: 2902 -4409.45 -93.322 -65.7602 -93.322 -4399.81 -8.03615 -65.7602 -8.03615 -4096.69 GPRESSURE: 2902 -4399.86 -92.7276 -68.4797 -95.3256 -4390.23 -3.81454 -64.3177 -3.75835 -4088.19 ENERGY: 2902 2594.5755 3610.3720 5556.9891 9.2538 -90914.5062 2344.6638 0.0000 0.0000 0.0000 -76798.6520 0.0000 -76798.6520 -76798.6520 0.0000 -4301.9832 -4292.7600 329585.6008 -4301.9832 -4292.7600 LINE MINIMIZER BRACKET: DX 7.29343e-07 6.56409e-07 DU -0.000495098 0.0011419 DUDX -8.44384 -5.26041 -2.39512 PRESSURE: 2903 -4409.45 -93.3204 -65.7575 -93.3204 -4399.81 -8.03746 -65.7575 -8.03746 -4096.68 GPRESSURE: 2903 -4399.86 -92.7262 -68.4765 -95.3241 -4390.24 -3.81736 -64.3143 -3.75985 -4088.19 ENERGY: 2903 2594.5744 3610.3726 5556.9892 9.2538 -90914.5064 2344.6632 0.0000 0.0000 0.0000 -76798.6531 0.0000 -76798.6531 -76798.6531 0.0000 -4301.9803 -4292.7619 329585.6008 -4301.9803 -4292.7619 LINE MINIMIZER REDUCING GRADIENT FROM 4818.14 TO 4.81814 PRESSURE: 2904 -4411.85 -91.0788 -65.2149 -91.0788 -4403.75 -7.40529 -65.2149 -7.40529 -4095.11 GPRESSURE: 2904 -4401.78 -91.1143 -66.842 -93.2509 -4392.47 -2.85024 -63.4409 -3.85774 -4087.18 ENERGY: 2904 2594.5078 3610.1298 5556.8991 9.2371 -90916.0126 2344.8363 0.0000 0.0000 0.0000 -76800.4025 0.0000 -76800.4025 -76800.4025 0.0000 -4303.5709 -4293.8097 329585.6008 -4303.5709 -4293.8097 PRESSURE: 2905 -4414.65 -88.781 -64.688 -88.781 -4408.08 -6.76943 -64.688 -6.76943 -4094 GPRESSURE: 2905 -4403.7 -89.446 -65.2198 -91.1225 -4394.73 -1.87725 -62.5779 -3.95272 -4086.29 ENERGY: 2905 2595.0090 3610.0883 5556.8176 9.2287 -90917.5476 2345.0669 0.0000 0.0000 0.0000 -76801.3371 0.0000 -76801.3371 -76801.3371 0.0000 -4305.5781 -4294.9070 329585.6008 -4305.5781 -4294.9070 PRESSURE: 2906 -4421.63 -84.2086 -63.6049 -84.2086 -4417.79 -5.59284 -63.6049 -5.59284 -4092.75 GPRESSURE: 2906 -4407.74 -86.1436 -61.9448 -86.9017 -4399.23 -0.0257303 -60.8104 -4.22552 -4084.42 ENERGY: 2906 2597.7158 3610.6095 5556.6808 9.2364 -90920.6035 2345.7020 0.0000 0.0000 0.0000 -76800.6590 0.0000 -76800.6590 -76800.6590 0.0000 -4310.7243 -4297.1311 329585.6008 -4310.7243 -4297.1311 LINE MINIMIZER BRACKET: DX 0.000455342 0.000910684 DU -0.934575 0.678103 DUDX -2985.97 -1153.13 2517.43 PRESSURE: 2907 -4416.61 -87.3661 -64.3594 -87.3661 -4410.85 -6.37737 -64.3594 -6.37737 -4093.44 GPRESSURE: 2907 -4404.93 -88.4148 -64.2279 -89.8094 -4396.06 -1.28255 -62.0445 -4.00191 -4085.69 ENERGY: 2907 2595.5909 3610.1615 5556.7723 9.2276 -90918.4631 2345.2352 0.0000 0.0000 0.0000 -76801.4756 0.0000 -76801.4756 -76801.4756 0.0000 -4306.9648 -4295.5609 329585.6008 -4306.9648 -4295.5609 LINE MINIMIZER BRACKET: DX 0.000276681 0.000634003 DU -0.138516 0.816619 DUDX -1153.13 -38.6088 2517.43 PRESSURE: 2908 -4417.05 -87.0641 -64.2688 -87.0641 -4411.5 -6.30406 -64.2688 -6.30406 -4093.33 GPRESSURE: 2908 -4405.19 -88.2024 -63.9842 -89.5318 -4396.36 -1.16324 -61.9069 -4.02924 -4085.55 ENERGY: 2908 2595.7538 3610.1887 5556.7624 9.2277 -90918.6650 2345.2768 0.0000 0.0000 0.0000 -76801.4555 0.0000 -76801.4555 -76801.4555 0.0000 -4307.2932 -4295.7017 329585.6008 -4307.2932 -4295.7017 LINE MINIMIZER BRACKET: DX 0.000276681 6.34003e-05 DU -0.138516 0.0200724 DUDX -1153.13 -38.6088 216.935 PRESSURE: 2909 -4416.64 -87.333 -64.356 -87.333 -4410.91 -6.37005 -64.356 -6.37005 -4093.42 GPRESSURE: 2909 -4404.95 -88.3906 -64.2094 -89.7787 -4396.09 -1.27066 -62.0366 -4.00497 -4085.67 ENERGY: 2909 2595.6067 3610.1640 5556.7713 9.2276 -90918.4775 2345.2393 0.0000 0.0000 0.0000 -76801.4685 0.0000 -76801.4685 -76801.4685 0.0000 -4306.9905 -4295.5680 329585.6008 -4306.9905 -4295.5680 LINE MINIMIZER BRACKET: DX 0.000276681 6.34003e-06 DU -0.138516 0.00709201 DUDX -1153.13 -38.6088 -13.0752 PRESSURE: 2910 -4416.61 -87.3661 -64.3594 -87.3661 -4410.85 -6.37737 -64.3594 -6.37737 -4093.44 GPRESSURE: 2910 -4404.93 -88.4148 -64.2279 -89.8094 -4396.06 -1.28255 -62.0445 -4.00191 -4085.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 2595.5909 3610.1615 5556.7723 9.2276 -90918.4631 2345.2352 0.0000 0.0000 0.0000 -76801.4756 0.0000 -76801.4756 -76801.4756 0.0000 -4306.9648 -4295.5609 329585.6008 -4306.9648 -4295.5609 LINE MINIMIZER REDUCING GRADIENT FROM 4504.53 TO 4.50453 PRESSURE: 2911 -4415.89 -89.9658 -64.2797 -89.9658 -4409.46 -8.09958 -64.2797 -8.09958 -4090.66 GPRESSURE: 2911 -4406.68 -90.6621 -63.958 -91.9074 -4396.84 -4.24269 -62.387 -6.73421 -4084.57 ENERGY: 2911 2595.3735 3610.4302 5556.6939 9.2223 -90920.4305 2345.6386 0.0000 0.0000 0.0000 -76803.0720 0.0000 -76803.0720 -76803.0720 0.0000 -4305.3344 -4296.0316 329585.6008 -4305.3344 -4296.0316 PRESSURE: 2912 -4415.59 -92.5337 -64.2302 -92.5337 -4408.58 -9.83883 -64.2302 -9.83883 -4088.35 GPRESSURE: 2912 -4408.52 -92.8766 -63.7039 -93.9713 -4397.81 -7.20369 -62.7454 -9.47526 -4083.59 ENERGY: 2912 2595.7447 3610.9110 5556.6237 9.2273 -90922.4912 2346.0896 0.0000 0.0000 0.0000 -76803.8948 0.0000 -76803.8948 -76803.8948 0.0000 -4304.1736 -4296.6368 329585.6008 -4304.1736 -4296.6368 PRESSURE: 2913 -4416.18 -97.6227 -64.1451 -97.6227 -4407.78 -13.3187 -64.1451 -13.3187 -4084.68 GPRESSURE: 2913 -4412.3 -97.2605 -63.1791 -98.0555 -4399.7 -13.0971 -63.4404 -14.9118 -4081.63 ENERGY: 2913 2598.2527 3612.5088 5556.5084 9.2678 -90926.5709 2347.1360 0.0000 0.0000 0.0000 -76802.8972 0.0000 -76802.8972 -76802.8972 0.0000 -4302.8814 -4297.8746 329585.6008 -4302.8814 -4297.8746 LINE MINIMIZER BRACKET: DX 0.000460934 0.000921868 DU -0.822854 0.997672 DUDX -2645.6 -786.816 2933.36 PRESSURE: 2914 -4415.61 -93.6187 -64.2052 -93.6187 -4408.28 -10.563 -64.2052 -10.563 -4087.5 GPRESSURE: 2914 -4409.32 -93.8142 -63.5897 -94.8452 -4398.19 -8.44024 -62.8869 -10.6157 -4083.21 ENERGY: 2914 2596.0770 3611.1769 5556.5967 9.2325 -90923.3634 2346.2937 0.0000 0.0000 0.0000 -76803.9866 0.0000 -76803.9866 -76803.9866 0.0000 -4303.7981 -4296.9044 329585.6008 -4303.7981 -4296.9044 LINE MINIMIZER BRACKET: DX 0.00019404 0.000727828 DU -0.0917252 1.0894 DUDX -786.816 -4.12048 2933.36 LINE MINIMIZER REDUCING GRADIENT FROM 4203.41 TO 4.20341 PRESSURE: 2915 -4410.77 -94.6916 -64.1741 -94.6916 -4404.68 -7.67465 -64.1741 -7.67465 -4091.02 GPRESSURE: 2915 -4407 -94.2556 -64.1677 -95.4815 -4397.1 -5.91891 -63.9373 -8.0757 -4087.93 ENERGY: 2915 2594.7556 3611.8616 5556.5349 9.2382 -90924.7782 2346.8526 0.0000 0.0000 0.0000 -76805.5353 0.0000 -76805.5353 -76805.5353 0.0000 -4302.1554 -4297.3431 329585.6008 -4302.1554 -4297.3431 PRESSURE: 2916 -4406.29 -95.7679 -64.1487 -95.7679 -4401.41 -4.82075 -64.1487 -4.82075 -4094.94 GPRESSURE: 2916 -4404.72 -94.6971 -64.7391 -96.1189 -4396.05 -3.41985 -64.9845 -5.56182 -4092.77 ENERGY: 2916 2593.9862 3612.7148 5556.4815 9.2523 -90926.2269 2347.4529 0.0000 0.0000 0.0000 -76806.3393 0.0000 -76806.3393 -76806.3393 0.0000 -4300.8789 -4297.8496 329585.6008 -4300.8789 -4297.8496 PRESSURE: 2917 -4398.38 -97.8728 -64.1039 -97.8728 -4395.87 0.83865 -64.1039 0.83865 -4103.73 GPRESSURE: 2917 -4400.28 -95.5311 -65.8516 -97.3332 -4394.08 1.54164 -67.0437 -0.559533 -4102.57 ENERGY: 2917 2594.1035 3614.9265 5556.3997 9.3057 -90929.1445 2348.7796 0.0000 0.0000 0.0000 -76805.6295 0.0000 -76805.6295 -76805.6295 0.0000 -4299.3274 -4298.9751 329585.6008 -4299.3274 -4298.9751 LINE MINIMIZER BRACKET: DX 0.00046154 0.000923081 DU -0.803922 0.709775 DUDX -2542.07 -880.008 2447.36 PRESSURE: 2918 -4404.03 -96.3369 -64.1166 -96.3369 -4399.8 -3.30275 -64.1166 -3.30275 -4097.15 GPRESSURE: 2918 -4403.51 -94.9265 -65.0208 -96.4531 -4395.51 -2.08997 -65.5196 -4.22313 -4095.36 ENERGY: 2918 2593.8015 3613.2391 5556.4564 9.2632 -90926.9954 2347.7903 0.0000 0.0000 0.0000 -76806.4448 0.0000 -76806.4448 -76806.4448 0.0000 -4300.3257 -4298.1274 329585.6008 -4300.3257 -4298.1274 LINE MINIMIZER BRACKET: DX 0.000246317 0.000676764 DU -0.105573 0.815348 DUDX -880.008 7.51098 2447.36 PRESSURE: 2919 -4404.24 -96.282 -64.1175 -96.282 -4399.95 -3.45553 -64.1175 -3.45553 -4096.91 GPRESSURE: 2919 -4403.62 -94.9053 -64.9907 -96.4225 -4395.56 -2.22396 -65.463 -4.35814 -4095.09 ENERGY: 2919 2593.8129 3613.1845 5556.4588 9.2620 -90926.9100 2347.7560 0.0000 0.0000 0.0000 -76806.4357 0.0000 -76806.4357 -76806.4357 0.0000 -4300.3669 -4298.0894 329585.6008 -4300.3669 -4298.0894 LINE MINIMIZER BRACKET: DX 2.46317e-05 0.000676764 DU -0.00909822 0.815348 DUDX -81.2016 7.51098 2447.36 PRESSURE: 2920 -4404.05 -96.3307 -64.1159 -96.3307 -4399.81 -3.31753 -64.1159 -3.31753 -4097.13 GPRESSURE: 2920 -4403.52 -94.9236 -65.0171 -96.4491 -4395.51 -2.10282 -65.5133 -4.23623 -4095.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 2593.8026 3613.2336 5556.4566 9.2631 -90926.9860 2347.7869 0.0000 0.0000 0.0000 -76806.4432 0.0000 -76806.4432 -76806.4432 0.0000 -4300.3287 -4298.1224 329585.6008 -4300.3287 -4298.1224 LINE MINIMIZER BRACKET: DX 2.46317e-06 0.000676764 DU -0.00166387 0.815348 DUDX -1.36672 7.51098 2447.36 LINE MINIMIZER REDUCING GRADIENT FROM 5033.42 TO 5.03342 PRESSURE: 2921 -4402.47 -95.8999 -64.0163 -95.8999 -4397.38 -4.29565 -64.0163 -4.29565 -4087.88 GPRESSURE: 2921 -4403.04 -94.3249 -64.9158 -96.3173 -4394.76 -2.8387 -66.1972 -4.92802 -4088.14 ENERGY: 2921 2592.8544 3614.0379 5556.3913 9.2277 -90928.8778 2348.1995 0.0000 0.0000 0.0000 -76808.1671 0.0000 -76808.1671 -76808.1671 0.0000 -4295.9122 -4295.3139 329585.6008 -4295.9122 -4295.3139 PRESSURE: 2922 -4401.14 -95.3846 -63.8537 -95.3846 -4395.28 -5.3232 -63.8537 -5.3232 -4078.93 GPRESSURE: 2922 -4402.43 -93.6403 -64.7393 -96.1133 -4393.99 -3.61498 -66.8057 -5.65941 -4080.9 ENERGY: 2922 2592.4049 3615.0356 5556.3356 9.2009 -90930.6973 2348.6572 0.0000 0.0000 0.0000 -76809.0632 0.0000 -76809.0632 -76809.0632 0.0000 -4291.7807 -4292.4403 329585.6008 -4291.7807 -4292.4403 PRESSURE: 2923 -4400 -94.3744 -63.7596 -94.3744 -4392.31 -7.40861 -63.7596 -7.40861 -4062.37 GPRESSURE: 2923 -4401.59 -92.3056 -64.5675 -95.7321 -4392.68 -5.1683 -68.2128 -7.10903 -4066.77 ENERGY: 2923 2593.0039 3617.6116 5556.2531 9.1727 -90934.5645 2349.7100 0.0000 0.0000 0.0000 -76808.8133 0.0000 -76808.8133 -76808.8133 0.0000 -4284.8922 -4287.0139 329585.6008 -4284.8922 -4287.0139 LINE MINIMIZER BRACKET: DX 0.000411771 0.000823543 DU -0.896077 0.249827 DUDX -3232.54 -1429.9 2182.68 PRESSURE: 2924 -4400.46 -94.9931 -63.8168 -94.9931 -4393.84 -6.15649 -63.8168 -6.15649 -4071.9 GPRESSURE: 2924 -4402.06 -93.115 -64.6782 -95.979 -4393.39 -4.2339 -67.3949 -6.23599 -4075.04 ENERGY: 2924 2592.4098 3616.0044 5556.2969 9.1852 -90932.2675 2349.0691 0.0000 0.0000 0.0000 -76809.3022 0.0000 -76809.3022 -76809.3022 0.0000 -4288.7313 -4290.1637 329585.6008 -4288.7313 -4290.1637 LINE MINIMIZER BRACKET: DX 0.000339703 0.00048384 DU -0.239061 0.488889 DUDX -1429.9 58.6189 2182.68 PRESSURE: 2925 -4400.51 -95.0395 -63.8123 -95.0395 -4393.97 -6.06301 -63.8123 -6.06301 -4072.59 GPRESSURE: 2925 -4402.09 -93.1749 -64.678 -96.0001 -4393.45 -4.16117 -67.3284 -6.16941 -4075.63 ENERGY: 2925 2592.3940 3615.9016 5556.3004 9.1865 -90932.1079 2349.0265 0.0000 0.0000 0.0000 -76809.2989 0.0000 -76809.2989 -76809.2989 0.0000 -4289.0219 -4290.3873 329585.6008 -4289.0219 -4290.3873 LINE MINIMIZER BRACKET: DX 3.39703e-05 0.00048384 DU -0.00328272 0.488889 DUDX -90.3181 58.6189 2182.68 PRESSURE: 2926 -4400.46 -95.0004 -63.8181 -95.0004 -4393.86 -6.13824 -63.8181 -6.13824 -4072.03 GPRESSURE: 2926 -4402.06 -93.1254 -64.6806 -95.9813 -4393.4 -4.21974 -67.3842 -6.22285 -4075.15 ENERGY: 2926 2592.4065 3615.9849 5556.2975 9.1854 -90932.2368 2349.0610 0.0000 0.0000 0.0000 -76809.3014 0.0000 -76809.3014 -76809.3014 0.0000 -4288.7852 -4290.2051 329585.6008 -4288.7852 -4290.2051 LINE MINIMIZER BRACKET: DX 6.41304e-06 0.00048384 DU -0.000849148 0.488889 DUDX 30.5107 58.6189 2182.68 PRESSURE: 2927 -4400.46 -94.9931 -63.8168 -94.9931 -4393.84 -6.15649 -63.8168 -6.15649 -4071.9 GPRESSURE: 2927 -4402.06 -93.115 -64.6782 -95.979 -4393.39 -4.2339 -67.3949 -6.23599 -4075.04 ENERGY: 2927 2592.4098 3616.0044 5556.2969 9.1852 -90932.2675 2349.0691 0.0000 0.0000 0.0000 -76809.3022 0.0000 -76809.3022 -76809.3022 0.0000 -4288.7313 -4290.1637 329585.6008 -4288.7313 -4290.1637 LINE MINIMIZER REDUCING GRADIENT FROM 4881.21 TO 4.88121 PRESSURE: 2928 -4396.78 -95.6118 -63.1452 -95.6118 -4392.23 -5.41722 -63.1452 -5.41722 -4074.43 GPRESSURE: 2928 -4399.33 -94.3635 -62.8208 -96.8901 -4394.25 -3.64447 -66.0803 -5.20469 -4077.06 ENERGY: 2928 2592.2591 3616.3285 5556.2544 9.1386 -90934.5621 2349.6085 0.0000 0.0000 0.0000 -76810.9730 0.0000 -76810.9730 -76810.9730 0.0000 -4287.8138 -4290.2142 329585.6008 -4287.8138 -4290.2142 PRESSURE: 2929 -4393.53 -96.2376 -62.4629 -96.2376 -4391.02 -4.6533 -62.4629 -4.6533 -4077.3 GPRESSURE: 2929 -4396.66 -95.6205 -60.9384 -97.809 -4395.17 -3.0282 -64.7412 -4.14058 -4079.08 ENERGY: 2929 2592.6306 3616.8222 5556.2198 9.0998 -90936.8693 2350.1873 0.0000 0.0000 0.0000 -76811.9097 0.0000 -76811.9097 -76811.9097 0.0000 -4287.2858 -4290.3031 329585.6008 -4287.2858 -4290.3031 PRESSURE: 2930 -4388.18 -97.4829 -61.0375 -97.4829 -4389.61 -3.2284 -61.0375 -3.2284 -4084.18 GPRESSURE: 2930 -4391.35 -98.1401 -57.0722 -99.6399 -4396.97 -1.88053 -61.9605 -2.07909 -4083.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 2594.9418 3618.3192 5556.1740 9.0451 -90941.4594 2351.4655 0.0000 0.0000 0.0000 -76811.5138 0.0000 -76811.5138 -76811.5138 0.0000 -4287.3226 -4290.5143 329585.6008 -4287.3226 -4290.5143 LINE MINIMIZER BRACKET: DX 0.000410689 0.000821378 DU -0.936624 0.395874 DUDX -3096.3 -1309.93 2271.27 PRESSURE: 2931 -4391.33 -96.6808 -61.9585 -96.6808 -4390.27 -4.11569 -61.9585 -4.11569 -4079.58 GPRESSURE: 2931 -4394.65 -96.5262 -59.5488 -98.465 -4395.76 -2.59621 -63.7483 -3.37497 -4080.52 ENERGY: 2931 2593.2328 3617.2906 5556.1994 9.0763 -90938.4939 2350.6356 0.0000 0.0000 0.0000 -76812.0591 0.0000 -76812.0591 -76812.0591 0.0000 -4287.0636 -4290.3086 329585.6008 -4287.0636 -4290.3086 LINE MINIMIZER BRACKET: DX 0.000300226 0.000521152 DU -0.149476 0.54535 DUDX -1309.93 -2.38591 2271.27 LINE MINIMIZER REDUCING GRADIENT FROM 4417.18 TO 4.41718 PRESSURE: 2932 -4391.45 -95.6746 -62.1268 -95.6746 -4390.73 -3.67233 -62.1268 -3.67233 -4079.01 GPRESSURE: 2932 -4397 -96.3122 -59.6573 -97.6303 -4398.62 -2.60327 -64.0494 -2.79876 -4081.8 ENERGY: 2932 2593.0247 3616.8949 5556.1560 9.0515 -90939.9011 2351.1151 0.0000 0.0000 0.0000 -76813.6588 0.0000 -76813.6588 -76813.6588 0.0000 -4287.0613 -4292.4716 329585.6008 -4287.0613 -4292.4716 PRESSURE: 2933 -4391.9 -94.6426 -62.3755 -94.6426 -4391.44 -3.23122 -62.3755 -3.23122 -4078.77 GPRESSURE: 2933 -4399.33 -96.074 -59.8338 -96.7717 -4401.43 -2.60425 -64.4208 -2.21671 -4083.11 ENERGY: 2933 2593.2610 3616.6608 5556.1201 9.0344 -90941.2810 2351.6275 0.0000 0.0000 0.0000 -76814.5774 0.0000 -76814.5774 -76814.5774 0.0000 -4287.3681 -4294.6243 329585.6008 -4287.3681 -4294.6243 PRESSURE: 2934 -4394 -92.5591 -62.9009 -92.5591 -4393.84 -2.40265 -62.9009 -2.40265 -4079.34 GPRESSURE: 2934 -4404.17 -95.5822 -60.1884 -95.0367 -4407.16 -2.64295 -65.1691 -1.06194 -4085.83 ENERGY: 2934 2595.0678 3616.6771 5556.0703 9.0230 -90944.0876 2352.7531 0.0000 0.0000 0.0000 -76814.4962 0.0000 -76814.4962 -76814.4962 0.0000 -4289.0567 -4299.0521 329585.6008 -4289.0567 -4299.0521 LINE MINIMIZER BRACKET: DX 0.000424606 0.000849211 DU -0.91851 0.0811211 DUDX -2902.71 -1387.08 1649.75 PRESSURE: 2935 -4392.68 -93.6628 -62.6244 -93.6628 -4392.35 -2.85556 -62.6244 -2.85556 -4078.87 GPRESSURE: 2935 -4401.57 -95.8355 -60.0075 -95.951 -4404.06 -2.63774 -64.7773 -1.69504 -4084.37 ENERGY: 2935 2593.8846 3616.5880 5556.0931 9.0253 -90942.5754 2352.1371 0.0000 0.0000 0.0000 -76814.8473 0.0000 -76814.8473 -76814.8473 0.0000 -4287.9671 -4296.6644 329585.6008 -4287.9671 -4296.6644 LINE MINIMIZER BRACKET: DX 0.000397248 0.000451963 DU -0.269979 0.3511 DUDX -1387.08 32.2861 1649.75 PRESSURE: 2936 -4392.58 -93.7644 -62.5871 -93.7644 -4392.26 -2.8907 -62.5871 -2.8907 -4078.84 GPRESSURE: 2936 -4401.34 -95.8629 -59.9779 -96.0364 -4403.81 -2.63317 -64.728 -1.74412 -4084.24 ENERGY: 2936 2593.8047 3616.5889 5556.0955 9.0259 -90942.4473 2352.0848 0.0000 0.0000 0.0000 -76814.8474 0.0000 -76814.8474 -76814.8474 0.0000 -4287.8954 -4296.4610 329585.6008 -4287.8954 -4296.4610 LINE MINIMIZER BRACKET: DX 0.000357523 3.97248e-05 DU -0.270095 0.000115896 DUDX -1387.08 -109.677 32.2861 LINE MINIMIZER REDUCING GRADIENT FROM 4153.09 TO 4.15309 PRESSURE: 2937 -4390.74 -94.5502 -61.7232 -94.5502 -4388.36 -2.86399 -61.7232 -2.86399 -4074.92 GPRESSURE: 2937 -4399.63 -96.3434 -59.7751 -96.1465 -4399.5 -3.39451 -64.5893 -2.48994 -4082.01 ENERGY: 2937 2593.4502 3615.4411 5556.0541 9.0417 -90942.6459 2352.3220 0.0000 0.0000 0.0000 -76816.3368 0.0000 -76816.3368 -76816.3368 0.0000 -4284.6718 -4293.7103 329585.6008 -4284.6718 -4293.7103 PRESSURE: 2938 -4389.24 -95.2845 -60.8264 -95.2845 -4384.79 -2.9136 -60.8264 -2.9136 -4071.4 GPRESSURE: 2938 -4397.96 -96.7781 -59.5259 -96.2061 -4395.26 -4.22727 -64.405 -3.30037 -4079.9 ENERGY: 2938 2593.5470 3614.4571 5556.0195 9.0676 -90942.8838 2352.5868 0.0000 0.0000 0.0000 -76817.2058 0.0000 -76817.2058 -76817.2058 0.0000 -4281.8128 -4291.0371 329585.6008 -4281.8128 -4291.0371 PRESSURE: 2939 -4387.2 -96.7839 -59.0486 -96.7839 -4378.63 -2.95085 -59.0486 -2.95085 -4065.27 GPRESSURE: 2939 -4394.65 -97.6937 -59.0237 -96.3863 -4386.94 -5.82804 -64.0257 -4.84162 -4075.73 ENERGY: 2939 2595.0946 3612.9803 5555.9712 9.1493 -90943.3496 2353.2011 0.0000 0.0000 0.0000 -76816.9531 0.0000 -76816.9531 -76816.9531 0.0000 -4277.0349 -4285.7756 329585.6008 -4277.0349 -4285.7756 LINE MINIMIZER BRACKET: DX 0.000430859 0.000861718 DU -0.869047 0.252759 DUDX -2647.74 -1141.71 1873.7 PRESSURE: 2940 -4388.25 -95.9065 -60.1096 -95.9065 -4382.2 -2.91401 -60.1096 -2.91401 -4068.79 GPRESSURE: 2940 -4396.61 -97.1626 -59.319 -96.3012 -4391.94 -4.85402 -64.249 -3.90231 -4078.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 2593.9463 3613.7912 5555.9970 9.0953 -90943.0579 2352.8175 0.0000 0.0000 0.0000 -76817.4106 0.0000 -76817.4106 -76817.4106 0.0000 -4279.7472 -4288.9155 329585.6008 -4279.7472 -4288.9155 LINE MINIMIZER BRACKET: DX 0.000342791 0.000518927 DU -0.20477 0.457529 DUDX -1141.71 57.1254 1873.7 PRESSURE: 2941 -4388.33 -95.8473 -60.1866 -95.8473 -4382.45 -2.90569 -60.1866 -2.90569 -4069.04 GPRESSURE: 2941 -4396.73 -97.1266 -59.3456 -96.2938 -4392.27 -4.78254 -64.2704 -3.83411 -4078.37 ENERGY: 2941 2593.8935 3613.8531 5555.9991 9.0923 -90943.0381 2352.7936 0.0000 0.0000 0.0000 -76817.4065 0.0000 -76817.4065 -76817.4065 0.0000 -4279.9419 -4289.1235 329585.6008 -4279.9419 -4289.1235 LINE MINIMIZER BRACKET: DX 3.42791e-05 0.000518927 DU -0.00409513 0.457529 DUDX -62.7926 57.1254 1873.7 PRESSURE: 2942 -4388.26 -95.8957 -60.1216 -95.8957 -4382.24 -2.91375 -60.1216 -2.91375 -4068.83 GPRESSURE: 2942 -4396.63 -97.1559 -59.3228 -96.2989 -4391.99 -4.84355 -64.2523 -3.89223 -4078.22 ENERGY: 2942 2593.9376 3613.8011 5555.9973 9.0948 -90943.0532 2352.8136 0.0000 0.0000 0.0000 -76817.4088 0.0000 -76817.4088 -76817.4088 0.0000 -4279.7769 -4288.9475 329585.6008 -4279.7769 -4288.9475 LINE MINIMIZER BRACKET: DX 5.54452e-06 0.000518927 DU -0.00183422 0.457529 DUDX 37.7308 57.1254 1873.7 PRESSURE: 2943 -4388.25 -95.9065 -60.1096 -95.9065 -4382.2 -2.91401 -60.1096 -2.91401 -4068.79 GPRESSURE: 2943 -4396.61 -97.1626 -59.319 -96.3012 -4391.94 -4.85402 -64.249 -3.90231 -4078.2 ENERGY: 2943 2593.9463 3613.7912 5555.9970 9.0953 -90943.0579 2352.8175 0.0000 0.0000 0.0000 -76817.4106 0.0000 -76817.4106 -76817.4106 0.0000 -4279.7472 -4288.9155 329585.6008 -4279.7472 -4288.9155 LINE MINIMIZER REDUCING GRADIENT FROM 4709.57 TO 4.70957 PRESSURE: 2944 -4392.54 -96.9175 -60.5247 -96.9175 -4389.2 -4.8307 -60.5247 -4.8307 -4074.84 GPRESSURE: 2944 -4397.05 -97.6137 -60.0658 -96.2602 -4395.5 -6.71013 -64.6181 -5.85479 -4080.11 ENERGY: 2944 2593.8313 3612.7899 5555.9578 9.1448 -90943.7767 2353.1469 0.0000 0.0000 0.0000 -76818.9060 0.0000 -76818.9060 -76818.9060 0.0000 -4285.5245 -4290.8880 329585.6008 -4285.5245 -4290.8880 PRESSURE: 2945 -4397.22 -98.0191 -60.98 -98.0191 -4396.5 -6.7679 -60.98 -6.7679 -4081.24 GPRESSURE: 2945 -4397.54 -98.1603 -60.8437 -96.3155 -4399.07 -8.57694 -65.0167 -7.81136 -4082.07 ENERGY: 2945 2594.2305 3611.9669 5555.9252 9.2039 -90944.4900 2353.5062 0.0000 0.0000 0.0000 -76819.6574 0.0000 -76819.6574 -76819.6574 0.0000 -4291.6556 -4292.8929 329585.6008 -4291.6556 -4292.8929 PRESSURE: 2946 -4407.87 -100.154 -61.8804 -100.154 -4412.17 -10.7278 -61.8804 -10.7278 -4095.19 GPRESSURE: 2946 -4398.75 -99.2247 -62.3463 -96.3821 -4406.39 -12.3844 -65.7608 -11.7913 -4086.15 ENERGY: 2946 2596.5754 3610.8567 5555.8800 9.3511 -90945.9855 2354.3165 0.0000 0.0000 0.0000 -76819.0059 0.0000 -76819.0059 -76819.0059 0.0000 -4305.0768 -4297.0966 329585.6008 -4305.0768 -4297.0966 LINE MINIMIZER BRACKET: DX 0.000388437 0.000776875 DU -0.751394 0.6515 DUDX -2845.03 -976.235 2777.02 PRESSURE: 2947 -4399.9 -98.5903 -61.2144 -98.5903 -4400.62 -7.81455 -61.2144 -7.81455 -4084.86 GPRESSURE: 2947 -4397.82 -98.4409 -61.2448 -96.327 -4401.05 -9.5851 -65.2134 -8.86731 -4083.16 ENERGY: 2947 2594.6583 3611.5980 5555.9104 9.2396 -90944.8937 2353.7119 0.0000 0.0000 0.0000 -76819.7755 0.0000 -76819.7755 -76819.7755 0.0000 -4295.1259 -4294.0099 329585.6008 -4295.1259 -4294.0099 LINE MINIMIZER BRACKET: DX 0.000208946 0.000567929 DU -0.118101 0.769601 DUDX -976.235 31.2183 2777.02 PRESSURE: 2948 -4399.62 -98.5369 -61.1916 -98.5369 -4400.17 -7.71279 -61.1916 -7.71279 -4084.48 GPRESSURE: 2948 -4397.79 -98.417 -61.2057 -96.3299 -4400.82 -9.48841 -65.1947 -8.76476 -4083.03 ENERGY: 2948 2594.6088 3611.6326 5555.9118 9.2359 -90944.8387 2353.6909 0.0000 0.0000 0.0000 -76819.7587 0.0000 -76819.7587 -76819.7587 0.0000 -4294.7570 -4293.8805 329585.6008 -4294.7570 -4293.8805 LINE MINIMIZER BRACKET: DX 2.08946e-05 0.000567929 DU -0.016748 0.769601 DUDX -69.5671 31.2183 2777.02 PRESSURE: 2949 -4399.87 -98.5859 -61.211 -98.5859 -4400.57 -7.80039 -61.211 -7.80039 -4084.82 GPRESSURE: 2949 -4397.81 -98.4392 -61.2395 -96.3283 -4401.02 -9.57174 -65.2104 -8.85322 -4083.15 ENERGY: 2949 2594.6532 3611.6015 5555.9105 9.2393 -90944.8854 2353.7098 0.0000 0.0000 0.0000 -76819.7710 0.0000 -76819.7710 -76819.7710 0.0000 -4295.0856 -4293.9935 329585.6008 -4295.0856 -4293.9935 LINE MINIMIZER BRACKET: DX 2.08946e-06 0.000567929 DU -0.00442642 0.769601 DUDX 21.1277 31.2183 2777.02 PRESSURE: 2950 -4399.9 -98.5903 -61.2144 -98.5903 -4400.62 -7.81455 -61.2144 -7.81455 -4084.86 GPRESSURE: 2950 -4397.82 -98.4409 -61.2448 -96.327 -4401.05 -9.5851 -65.2134 -8.86731 -4083.16 TIMING: 2950 CPU: 1169.06, 0.381965/step Wall: 1169.06, 0.381965/step, 0.111406 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2950 2594.6583 3611.5980 5555.9104 9.2396 -90944.8937 2353.7119 0.0000 0.0000 0.0000 -76819.7755 0.0000 -76819.7755 -76819.7755 0.0000 -4295.1259 -4294.0099 329585.6008 -4295.1259 -4294.0099 LINE MINIMIZER REDUCING GRADIENT FROM 5049.92 TO 5.04992 PRESSURE: 2951 -4404.58 -96.3184 -60.8773 -96.3184 -4405.67 -7.62045 -60.8773 -7.62045 -4086.19 GPRESSURE: 2951 -4397.52 -96.3263 -60.6959 -94.181 -4401.42 -8.56045 -64.5025 -7.44723 -4080.02 ENERGY: 2951 2595.2527 3610.7647 5555.8486 9.2525 -90946.4614 2353.9790 0.0000 0.0000 0.0000 -76821.3640 0.0000 -76821.3640 -76821.3640 0.0000 -4298.8147 -4292.9866 329585.6008 -4298.8147 -4292.9866 PRESSURE: 2952 -4409.66 -94.0843 -60.5958 -94.0843 -4411.05 -7.47188 -60.5958 -7.47188 -4087.81 GPRESSURE: 2952 -4397.24 -94.2521 -60.1861 -92.0761 -4401.8 -7.57957 -63.8311 -6.06204 -4076.82 ENERGY: 2952 2596.2776 3610.0915 5555.7946 9.2735 -90948.0065 2354.2769 0.0000 0.0000 0.0000 -76822.2925 0.0000 -76822.2925 -76822.2925 0.0000 -4302.8417 -4291.9509 329585.6008 -4302.8417 -4291.9509 PRESSURE: 2953 -4421.04 -89.5457 -59.9195 -89.5457 -4422.83 -7.18735 -59.9195 -7.18735 -4092.36 GPRESSURE: 2953 -4396.74 -90.0452 -58.9951 -87.808 -4402.61 -5.61138 -62.316 -3.26443 -4070.7 ENERGY: 2953 2599.6232 3609.2252 5555.7099 9.3401 -90951.1768 2354.9683 0.0000 0.0000 0.0000 -76822.3101 0.0000 -76822.3101 -76822.3101 0.0000 -4312.0808 -4290.0151 329585.6008 -4312.0808 -4290.0151 PRESSURE: 2954 -4448.93 -80.4836 -58.8216 -80.4836 -4450.84 -6.91682 -58.8216 -6.91682 -4105.97 GPRESSURE: 2954 -4396.34 -81.7646 -56.6402 -79.3927 -4404.87 -1.95197 -59.3011 2.10629 -4058.73 ENERGY: 2954 2611.5427 3609.4114 5555.6340 9.5717 -90957.8141 2356.7631 0.0000 0.0000 0.0000 -76814.8911 0.0000 -76814.8911 -76814.8911 0.0000 -4335.2465 -4286.6497 329585.6008 -4335.2465 -4286.6497 LINE MINIMIZER BRACKET: DX 0.000745451 0.0014909 DU -0.0175735 7.41894 DUDX -1717.66 1635.28 8434.04 PRESSURE: 2955 -4415.24 -91.8137 -60.2263 -91.8137 -4416.87 -7.33722 -60.2263 -7.33722 -4089.93 GPRESSURE: 2955 -4396.98 -92.1455 -59.5626 -89.9403 -4402.21 -6.59507 -63.0471 -4.65898 -4073.7 ENERGY: 2955 2597.7578 3609.5722 5555.7477 9.3032 -90949.6160 2354.6113 0.0000 0.0000 0.0000 -76822.6238 0.0000 -76822.6238 -76822.6238 0.0000 -4307.3474 -4290.9645 329585.6008 -4307.3474 -4290.9645 LINE MINIMIZER BRACKET: DX 0.000378022 0.000367428 DU -0.331289 0.313716 DUDX -1717.66 -20.4864 1635.28 PRESSURE: 2956 -4415.79 -91.5859 -60.1913 -91.5859 -4417.45 -7.3142 -60.1913 -7.3142 -4090.16 GPRESSURE: 2956 -4396.94 -91.9335 -59.5027 -89.7262 -4402.25 -6.48908 -62.9696 -4.51109 -4073.4 ENERGY: 2956 2597.9254 3609.5305 5555.7436 9.3065 -90949.7681 2354.6455 0.0000 0.0000 0.0000 -76822.6165 0.0000 -76822.6165 -76822.6165 0.0000 -4307.8002 -4290.8636 329585.6008 -4307.8002 -4290.8636 LINE MINIMIZER BRACKET: DX 0.000378022 3.67428e-05 DU -0.331289 0.00729183 DUDX -1717.66 -20.4864 144.828 PRESSURE: 2957 -4415.3 -91.7889 -60.2231 -91.7889 -4416.91 -7.33823 -60.2231 -7.33823 -4089.96 GPRESSURE: 2957 -4396.98 -92.1223 -59.5569 -89.9171 -4402.2 -6.58806 -63.0398 -4.64758 -4073.67 ENERGY: 2957 2597.7744 3609.5680 5555.7473 9.3035 -90949.6294 2354.6147 0.0000 0.0000 0.0000 -76822.6215 0.0000 -76822.6215 -76822.6215 0.0000 -4307.3904 -4290.9527 329585.6008 -4307.3904 -4290.9527 LINE MINIMIZER BRACKET: DX 0.000378022 3.67428e-06 DU -0.331289 0.00225898 DUDX -1717.66 -20.4864 -3.91674 PRESSURE: 2958 -4415.24 -91.8137 -60.2263 -91.8137 -4416.87 -7.33722 -60.2263 -7.33722 -4089.93 GPRESSURE: 2958 -4396.98 -92.1455 -59.5626 -89.9403 -4402.21 -6.59507 -63.0471 -4.65898 -4073.7 ENERGY: 2958 2597.7578 3609.5722 5555.7477 9.3032 -90949.6160 2354.6113 0.0000 0.0000 0.0000 -76822.6238 0.0000 -76822.6238 -76822.6238 0.0000 -4307.3474 -4290.9645 329585.6008 -4307.3474 -4290.9645 LINE MINIMIZER REDUCING GRADIENT FROM 3997.67 TO 3.99767 PRESSURE: 2959 -4416.29 -88.5388 -62.4985 -88.5388 -4421.8 -8.23758 -62.4985 -8.23758 -4085.52 GPRESSURE: 2959 -4398.54 -90.1289 -61.3792 -88.2187 -4405.67 -8.3609 -65.1137 -5.86896 -4073.78 ENERGY: 2959 2597.7522 3608.9026 5555.6131 9.1725 -90951.2832 2354.9461 0.0000 0.0000 0.0000 -76824.8967 0.0000 -76824.8967 -76824.8967 0.0000 -4307.8677 -4292.6632 329585.6008 -4307.8677 -4292.6632 PRESSURE: 2960 -4418.78 -85.3284 -64.7807 -85.3284 -4427.94 -9.22576 -64.7807 -9.22576 -4082.22 GPRESSURE: 2960 -4400.37 -88.1946 -63.1733 -86.57 -4409.36 -10.2063 -67.1537 -7.1399 -4073.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 2599.1348 3608.7298 5555.5069 9.0719 -90953.0652 2355.3922 0.0000 0.0000 0.0000 -76825.2296 0.0000 -76825.2296 -76825.2296 0.0000 -4309.6454 -4294.5468 329585.6008 -4309.6454 -4294.5468 PRESSURE: 2961 -4427.41 -78.8193 -69.5039 -78.8193 -4443.55 -11.4215 -69.5039 -11.4215 -4079.35 GPRESSURE: 2961 -4404.21 -84.3228 -66.7999 -83.2308 -4417.14 -14.0759 -71.2511 -9.80843 -4074.59 ENERGY: 2961 2606.0692 3609.8774 5555.3800 8.9602 -90956.8221 2356.6469 0.0000 0.0000 0.0000 -76819.8883 0.0000 -76819.8883 -76819.8883 0.0000 -4316.7679 -4298.6483 329585.6008 -4316.7679 -4298.6483 LINE MINIMIZER BRACKET: DX 0.000826583 0.00165317 DU -0.332903 5.34125 DUDX -1576.73 851.319 5747.51 PRESSURE: 2962 -4417.76 -86.4311 -63.9947 -86.4311 -4425.69 -8.88502 -63.9947 -8.88502 -4083.19 GPRESSURE: 2962 -4399.71 -88.8588 -62.5552 -87.1391 -4408.06 -9.57699 -66.4539 -6.70688 -4073.83 ENERGY: 2962 2598.5099 3608.7327 5555.5398 9.1027 -90952.4311 2355.2279 0.0000 0.0000 0.0000 -76825.3181 0.0000 -76825.3181 -76825.3181 0.0000 -4308.8823 -4293.8683 329585.6008 -4308.8823 -4293.8683 LINE MINIMIZER BRACKET: DX 0.000546021 0.000280562 DU -0.42143 0.088527 DUDX -1576.73 26.0614 851.319 PRESSURE: 2963 -4417.58 -86.6421 -63.8401 -86.6421 -4425.26 -8.83508 -63.8401 -8.83508 -4083.4 GPRESSURE: 2963 -4399.58 -88.9852 -62.4336 -87.246 -4407.8 -9.47106 -66.3158 -6.63919 -4073.82 ENERGY: 2963 2598.4069 3608.7399 5555.5465 9.1091 -90952.3053 2355.1975 0.0000 0.0000 0.0000 -76825.3054 0.0000 -76825.3054 -76825.3054 0.0000 -4308.7459 -4293.7343 329585.6008 -4308.7459 -4293.7343 LINE MINIMIZER BRACKET: DX 5.46021e-05 0.000280562 DU -0.0127553 0.088527 DUDX -134.352 26.0614 851.319 PRESSURE: 2964 -4417.74 -86.4528 -63.9813 -86.4528 -4425.65 -8.88176 -63.9813 -8.88176 -4083.2 GPRESSURE: 2964 -4399.7 -88.872 -62.5449 -87.1502 -4408.03 -9.56813 -66.4423 -6.70184 -4073.83 ENERGY: 2964 2598.4994 3608.7333 5555.5404 9.1033 -90952.4165 2355.2249 0.0000 0.0000 0.0000 -76825.3152 0.0000 -76825.3152 -76825.3152 0.0000 -4308.8660 -4293.8526 329585.6008 -4308.8660 -4293.8526 LINE MINIMIZER BRACKET: DX 5.46021e-06 0.000280562 DU -0.00286635 0.088527 DUDX 10.0039 26.0614 851.319 PRESSURE: 2965 -4417.76 -86.4311 -63.9947 -86.4311 -4425.69 -8.88502 -63.9947 -8.88502 -4083.19 GPRESSURE: 2965 -4399.71 -88.8588 -62.5552 -87.1391 -4408.06 -9.57699 -66.4539 -6.70688 -4073.83 ENERGY: 2965 2598.5099 3608.7327 5555.5398 9.1027 -90952.4311 2355.2279 0.0000 0.0000 0.0000 -76825.3181 0.0000 -76825.3181 -76825.3181 0.0000 -4308.8823 -4293.8683 329585.6008 -4308.8823 -4293.8683 LINE MINIMIZER REDUCING GRADIENT FROM 4688.12 TO 4.68812 PRESSURE: 2966 -4413.44 -88.1616 -62.9709 -88.1616 -4418.2 -6.6004 -62.9709 -6.6004 -4090.12 GPRESSURE: 2966 -4402.77 -90.2916 -62.6435 -88.1642 -4406.97 -8.18579 -65.3428 -5.0917 -4083.48 ENERGY: 2966 2596.6902 3609.1376 5555.4090 9.0155 -90953.9518 2355.9678 0.0000 0.0000 0.0000 -76827.7318 0.0000 -76827.7318 -76827.7318 0.0000 -4307.2536 -4297.7428 329585.6008 -4307.2536 -4297.7428 PRESSURE: 2967 -4410.6 -89.8902 -62.041 -89.8902 -4411.92 -4.34977 -62.041 -4.34977 -4098.35 GPRESSURE: 2967 -4406 -91.7404 -62.7691 -89.2011 -4406.01 -6.81963 -64.2729 -3.47514 -4093.22 ENERGY: 2967 2596.4543 3610.0789 5555.3095 8.9641 -90955.5268 2356.8387 0.0000 0.0000 0.0000 -76827.8812 0.0000 -76827.8812 -76827.8812 0.0000 -4306.9575 -4301.7407 329585.6008 -4306.9575 -4301.7407 PRESSURE: 2968 -4408.94 -93.1453 -60.3881 -93.1453 -4402.75 -0.00357955 -60.3881 -0.00357955 -4118.94 GPRESSURE: 2968 -4412.5 -94.5578 -63.0698 -91.1817 -4404.22 -4.24008 -62.1609 -0.328228 -4113.12 ENERGY: 2968 2600.7605 3613.5753 5555.2052 8.9720 -90958.7460 2359.0226 0.0000 0.0000 0.0000 -76821.2105 0.0000 -76821.2105 -76821.2105 0.0000 -4310.2095 -4309.9473 329585.6008 -4310.2095 -4309.9473 LINE MINIMIZER BRACKET: DX 0.000740417 0.00148083 DU -0.149379 6.67064 DUDX -1656.03 1398.08 7603.54 PRESSURE: 2969 -4411.6 -89.1553 -62.4478 -89.1553 -4414.54 -5.3521 -62.4478 -5.3521 -4094.58 GPRESSURE: 2969 -4404.51 -91.1253 -62.7187 -88.7638 -4406.44 -7.43562 -64.7479 -4.20439 -4088.94 ENERGY: 2969 2596.3623 3609.6016 5555.3491 8.9821 -90954.8208 2356.4413 0.0000 0.0000 0.0000 -76828.0844 0.0000 -76828.0844 -76828.0844 0.0000 -4306.9105 -4299.9660 329585.6008 -4306.9105 -4299.9660 LINE MINIMIZER BRACKET: DX 0.000416894 0.000323522 DU -0.352601 0.203222 DUDX -1656.03 60.461 1398.08 PRESSURE: 2970 -4411.79 -89.0574 -62.4978 -89.0574 -4414.89 -5.47248 -62.4978 -5.47248 -4094.11 GPRESSURE: 2970 -4404.36 -91.0416 -62.7077 -88.7046 -4406.49 -7.50544 -64.8067 -4.28807 -4088.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 2596.3724 3609.5475 5555.3547 8.9849 -90954.7378 2356.3920 0.0000 0.0000 0.0000 -76828.0862 0.0000 -76828.0862 -76828.0862 0.0000 -4306.9313 -4299.7478 329585.6008 -4306.9313 -4299.7478 LINE MINIMIZER BRACKET: DX 0.000375205 4.16894e-05 DU -0.354442 0.00184117 DUDX -1656.03 -111.538 60.461 PRESSURE: 2971 -4411.71 -89.086 -62.4725 -89.086 -4414.75 -5.42676 -62.4725 -5.42676 -4094.27 GPRESSURE: 2971 -4404.4 -91.0649 -62.7037 -88.719 -4406.46 -7.47793 -64.7787 -4.2555 -4088.58 ENERGY: 2971 2596.3682 3609.5667 5555.3527 8.9839 -90954.7570 2356.4096 0.0000 0.0000 0.0000 -76828.0759 0.0000 -76828.0759 -76828.0759 0.0000 -4306.9111 -4299.8140 329585.6008 -4306.9111 -4299.8140 LINE MINIMIZER BRACKET: DX 0.000375205 1.49322e-05 DU -0.354442 0.0103301 DUDX -1656.03 -111.538 -49.9254 PRESSURE: 2972 -4411.79 -89.0574 -62.4978 -89.0574 -4414.89 -5.47248 -62.4978 -5.47248 -4094.11 GPRESSURE: 2972 -4404.36 -91.0416 -62.7077 -88.7046 -4406.49 -7.50544 -64.8067 -4.28807 -4088.39 ENERGY: 2972 2596.3724 3609.5475 5555.3547 8.9849 -90954.7378 2356.3920 0.0000 0.0000 0.0000 -76828.0862 0.0000 -76828.0862 -76828.0862 0.0000 -4306.9313 -4299.7478 329585.6008 -4306.9313 -4299.7478 LINE MINIMIZER REDUCING GRADIENT FROM 5210.6 TO 5.2106 PRESSURE: 2973 -4402.79 -89.5149 -59.1582 -89.5149 -4405.91 -2.31513 -59.1582 -2.31513 -4079.67 GPRESSURE: 2973 -4400.94 -90.8648 -60.6735 -89.3669 -4403.58 -3.16484 -61.9338 -0.821511 -4077.87 ENERGY: 2973 2595.5849 3610.7056 5555.2475 8.9709 -90957.5914 2356.5324 0.0000 0.0000 0.0000 -76830.5501 0.0000 -76830.5501 -76830.5501 0.0000 -4296.1245 -4294.1306 329585.6008 -4296.1245 -4294.1306 PRESSURE: 2974 -4395.18 -89.9577 -55.8824 -89.9577 -4398.11 0.801788 -55.8824 0.801788 -4066.66 GPRESSURE: 2974 -4397.47 -90.7316 -58.6598 -90.0681 -4400.62 1.13752 -59.0846 2.62917 -4067.44 ENERGY: 2974 2596.5478 3612.5210 5555.1700 8.9883 -90960.4191 2356.8365 0.0000 0.0000 0.0000 -76830.3555 0.0000 -76830.3555 -76830.3555 0.0000 -4286.6510 -4288.5122 329585.6008 -4286.6510 -4288.5122 LINE MINIMIZER BRACKET: DX 0.000705944 0.000705944 DU -2.46384 0.194533 DUDX -5210.6 -1599.15 2040.98 PRESSURE: 2975 -4399.41 -89.6929 -57.79 -89.6929 -4402.44 -0.958813 -57.79 -0.958813 -4073.91 GPRESSURE: 2975 -4399.51 -90.7898 -59.8476 -89.6495 -4402.32 -1.30253 -60.7536 0.674406 -4073.37 ENERGY: 2975 2595.7811 3611.3995 5555.2109 8.9745 -90958.8002 2356.6412 0.0000 0.0000 0.0000 -76830.7930 0.0000 -76830.7930 -76830.7930 0.0000 -4291.9211 -4291.7342 329585.6008 -4291.9211 -4291.7342 LINE MINIMIZER BRACKET: DX 0.000301089 0.000404855 DU -0.242972 0.437506 DUDX -1599.15 -50.5038 2040.98 PRESSURE: 2976 -4398.99 -89.7236 -57.5944 -89.7236 -4401.99 -0.802103 -57.5944 -0.802103 -4073.15 GPRESSURE: 2976 -4399.33 -90.7885 -59.7258 -89.695 -4402.15 -1.07792 -60.582 0.850512 -4072.77 ENERGY: 2976 2595.8317 3611.5019 5555.2063 8.9754 -90958.9654 2356.6581 0.0000 0.0000 0.0000 -76830.7918 0.0000 -76830.7918 -76830.7918 0.0000 -4291.3781 -4291.4164 329585.6008 -4291.3781 -4291.4164 LINE MINIMIZER BRACKET: DX 0.000301089 4.04855e-05 DU -0.242972 0.00125227 DUDX -1599.15 -50.5038 158.215 PRESSURE: 2977 -4399.27 -89.7023 -57.7279 -89.7023 -4402.29 -0.909956 -57.7279 -0.909956 -4073.67 GPRESSURE: 2977 -4399.44 -90.7895 -59.8082 -89.6636 -4402.26 -1.23298 -60.6991 0.729133 -4073.17 ENERGY: 2977 2595.7962 3611.4311 5555.2094 8.9748 -90958.8439 2356.6464 0.0000 0.0000 0.0000 -76830.7861 0.0000 -76830.7861 -76830.7861 0.0000 -4291.7435 -4291.6268 329585.6008 -4291.7435 -4291.6268 LINE MINIMIZER BRACKET: DX 0.000301089 1.2554e-05 DU -0.242972 0.00693275 DUDX -1599.15 -50.5038 14.1939 PRESSURE: 2978 -4399.4 -89.6937 -57.7827 -89.6937 -4402.43 -0.952581 -57.7827 -0.952581 -4073.89 GPRESSURE: 2978 -4399.5 -90.7897 -59.8426 -89.6508 -4402.32 -1.29421 -60.747 0.681085 -4073.35 ENERGY: 2978 2595.7825 3611.4027 5555.2107 8.9745 -90958.8053 2356.6417 0.0000 0.0000 0.0000 -76830.7931 0.0000 -76830.7931 -76830.7931 0.0000 -4291.9042 -4291.7244 329585.6008 -4291.9042 -4291.7244 LINE MINIMIZER BRACKET: DX 1.2554e-06 1.12986e-05 DU -7.8235e-05 0.00701098 DUDX -50.5038 -44.0366 14.1939 PRESSURE: 2979 -4399.38 -89.6934 -57.7778 -89.6934 -4402.41 -0.949574 -57.7778 -0.949574 -4073.86 GPRESSURE: 2979 -4399.5 -90.7887 -59.8398 -89.6508 -4402.31 -1.28937 -60.743 0.684783 -4073.33 ENERGY: 2979 2595.7839 3611.4055 5555.2106 8.9746 -90958.8063 2356.6421 0.0000 0.0000 0.0000 -76830.7896 0.0000 -76830.7896 -76830.7896 0.0000 -4291.8848 -4291.7113 329585.6008 -4291.8848 -4291.7113 LINE MINIMIZER BRACKET: DX 1.2554e-06 1.12986e-06 DU -7.8235e-05 0.00354989 DUDX -50.5038 -44.0366 -38.2205 PRESSURE: 2980 -4399.4 -89.6937 -57.7827 -89.6937 -4402.43 -0.952581 -57.7827 -0.952581 -4073.89 GPRESSURE: 2980 -4399.5 -90.7897 -59.8426 -89.6508 -4402.32 -1.29421 -60.747 0.681085 -4073.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 2595.7825 3611.4027 5555.2107 8.9745 -90958.8053 2356.6417 0.0000 0.0000 0.0000 -76830.7931 0.0000 -76830.7931 -76830.7931 0.0000 -4291.9042 -4291.7244 329585.6008 -4291.9042 -4291.7244 LINE MINIMIZER REDUCING GRADIENT FROM 4469.77 TO 4.46977 PRESSURE: 2981 -4396.25 -89.7934 -57.8119 -89.7934 -4402.5 -3.00455 -57.8119 -3.00455 -4074.36 GPRESSURE: 2981 -4397.02 -91.1206 -59.4561 -90.4976 -4402.51 -3.09865 -60.3213 -2.52055 -4073.68 ENERGY: 2981 2595.4036 3612.5019 5555.1865 8.9973 -90960.9705 2356.7328 0.0000 0.0000 0.0000 -76832.1484 0.0000 -76832.1484 -76832.1484 0.0000 -4291.0340 -4291.0716 329585.6008 -4291.0340 -4291.0716 PRESSURE: 2982 -4393.54 -89.8587 -57.8482 -89.8587 -4402.88 -5.049 -57.8482 -5.049 -4075.1 GPRESSURE: 2982 -4394.66 -91.4302 -59.0701 -91.3152 -4402.74 -4.89186 -59.8869 -5.70777 -4074.01 ENERGY: 2982 2595.3653 3613.7390 5555.1697 9.0278 -90963.1847 2356.8633 0.0000 0.0000 0.0000 -76833.0196 0.0000 -76833.0196 -76833.0196 0.0000 -4290.5093 -4290.4710 329585.6008 -4290.5093 -4290.4710 PRESSURE: 2983 -4389.13 -89.8733 -57.9984 -89.8733 -4404.49 -9.20668 -57.9984 -9.20668 -4077.57 GPRESSURE: 2983 -4389.99 -91.9703 -58.3326 -92.8667 -4403.22 -8.53767 -59.0676 -12.1267 -4074.77 ENERGY: 2983 2596.3111 3616.6269 5555.1584 9.1118 -90967.6821 2357.2491 0.0000 0.0000 0.0000 -76833.2247 0.0000 -76833.2247 -76833.2247 0.0000 -4290.3990 -4289.3295 329585.6008 -4290.3990 -4289.3295 PRESSURE: 2984 -4384.52 -89.7875 -58.416 -89.7875 -4411.09 -17.7616 -58.416 -17.7616 -4086.07 GPRESSURE: 2984 -4381.03 -93.1271 -56.8439 -96.0205 -4404.31 -16.0538 -57.3935 -25.1241 -4076.44 ENERGY: 2984 2602.3035 3624.0605 5555.2239 9.3730 -90976.9618 2358.5774 0.0000 0.0000 0.0000 -76827.4236 0.0000 -76827.4236 -76827.4236 0.0000 -4293.8934 -4287.2588 329585.6008 -4293.8934 -4287.2588 LINE MINIMIZER BRACKET: DX 0.00074556 0.00149112 DU -0.205062 5.80107 DUDX -1696.16 1098.23 6776.64 PRESSURE: 2985 -4390.77 -89.8702 -57.8935 -89.8702 -4403.72 -7.56073 -57.8935 -7.56073 -4076.48 GPRESSURE: 2985 -4391.89 -91.7521 -58.5885 -92.2431 -4403.04 -7.0961 -59.3573 -9.58103 -4074.49 ENERGY: 2985 2595.7693 3615.4060 5555.1594 9.0745 -90965.8993 2357.0742 0.0000 0.0000 0.0000 -76833.4160 0.0000 -76833.4160 -76833.4160 0.0000 -4290.3248 -4289.8087 329585.6008 -4290.3248 -4289.8087 LINE MINIMIZER BRACKET: DX 0.000447442 0.000298118 DU -0.396389 0.191327 DUDX -1696.16 -22.1413 1098.23 PRESSURE: 2986 -4390.58 -89.8662 -57.9031 -89.8662 -4403.8 -7.72706 -57.9031 -7.72706 -4076.57 GPRESSURE: 2986 -4391.69 -91.7693 -58.5619 -92.3009 -4403.06 -7.2418 -59.3285 -9.83652 -4074.51 ENERGY: 2986 2595.8137 3615.5241 5555.1591 9.0780 -90966.0717 2357.0904 0.0000 0.0000 0.0000 -76833.4065 0.0000 -76833.4065 -76833.4065 0.0000 -4290.3171 -4289.7542 329585.6008 -4290.3171 -4289.7542 LINE MINIMIZER BRACKET: DX 0.000447442 2.98118e-05 DU -0.396389 0.00953154 DUDX -1696.16 -22.1413 89.7659 PRESSURE: 2987 -4390.76 -89.8679 -57.8939 -89.8679 -4403.73 -7.57857 -57.8939 -7.57857 -4076.49 GPRESSURE: 2987 -4391.87 -91.752 -58.5852 -92.247 -4403.04 -7.11214 -59.3541 -9.60775 -4074.5 ENERGY: 2987 2595.7736 3615.4177 5555.1593 9.0749 -90965.9185 2357.0758 0.0000 0.0000 0.0000 -76833.4171 0.0000 -76833.4171 -76833.4171 0.0000 -4290.3261 -4289.8055 329585.6008 -4290.3261 -4289.8055 LINE MINIMIZER BRACKET: DX 2.98118e-06 2.68306e-05 DU -0.00111227 0.0106438 DUDX -22.1413 -10.9575 89.7659 PRESSURE: 2988 -4390.74 -89.8703 -57.8956 -89.8703 -4403.74 -7.5902 -57.8956 -7.5902 -4076.5 GPRESSURE: 2988 -4391.86 -91.7563 -58.5838 -92.2548 -4403.05 -7.12213 -59.352 -9.62733 -4074.5 ENERGY: 2988 2595.7776 3615.4283 5555.1593 9.0752 -90965.9346 2357.0773 0.0000 0.0000 0.0000 -76833.4169 0.0000 -76833.4169 -76833.4169 0.0000 -4290.3260 -4289.8013 329585.6008 -4290.3260 -4289.8013 LINE MINIMIZER BRACKET: DX 2.98118e-06 2.68306e-06 DU -0.00111227 0.000179137 DUDX -22.1413 -10.9575 -0.891076 PRESSURE: 2989 -4390.76 -89.8679 -57.8939 -89.8679 -4403.73 -7.57857 -57.8939 -7.57857 -4076.49 GPRESSURE: 2989 -4391.87 -91.752 -58.5852 -92.247 -4403.04 -7.11214 -59.3541 -9.60775 -4074.5 ENERGY: 2989 2595.7736 3615.4177 5555.1593 9.0749 -90965.9185 2357.0758 0.0000 0.0000 0.0000 -76833.4171 0.0000 -76833.4171 -76833.4171 0.0000 -4290.3261 -4289.8055 329585.6008 -4290.3261 -4289.8055 LINE MINIMIZER REDUCING GRADIENT FROM 3653.22 TO 3.65322 PRESSURE: 2990 -4383.66 -89.5109 -56.8398 -89.5109 -4397.53 -4.41886 -56.8398 -4.41886 -4080.5 GPRESSURE: 2990 -4387.08 -91.5061 -57.7905 -91.9473 -4400.32 -5.81955 -57.5583 -9.34037 -4078.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 2595.1515 3616.1578 5555.1251 9.1010 -90968.6359 2357.7789 0.0000 0.0000 0.0000 -76835.3216 0.0000 -76835.3216 -76835.3216 0.0000 -4287.2281 -4288.7452 329585.6008 -4287.2281 -4288.7452 PRESSURE: 2991 -4377.75 -89.162 -55.687 -89.162 -4392.36 -1.34759 -55.687 -1.34759 -4085.54 GPRESSURE: 2991 -4382.45 -91.3139 -56.8874 -91.6927 -4397.76 -4.61039 -55.6451 -9.15268 -4083.28 ENERGY: 2991 2595.9471 3617.3476 5555.1128 9.1575 -90971.4559 2358.6244 0.0000 0.0000 0.0000 -76835.2665 0.0000 -76835.2665 -76835.2665 0.0000 -4285.2172 -4287.8304 329585.6008 -4285.2172 -4287.8304 LINE MINIMIZER BRACKET: DX 0.000802682 0.000802682 DU -1.90453 0.0551221 DUDX -3653.22 -1151.5 1361.54 PRESSURE: 2992 -4380.72 -89.3594 -56.2929 -89.3594 -4395.03 -2.9811 -56.2929 -2.9811 -4082.76 GPRESSURE: 2992 -4384.88 -91.4228 -57.3631 -91.8361 -4399.16 -5.2605 -56.6554 -9.26522 -4080.93 ENERGY: 2992 2595.3503 3616.6632 5555.1166 9.1239 -90969.9754 2358.1594 0.0000 0.0000 0.0000 -76835.5620 0.0000 -76835.5620 -76835.5620 0.0000 -4286.1697 -4288.3213 329585.6008 -4286.1697 -4288.3213 LINE MINIMIZER BRACKET: DX 0.000378753 0.000423929 DU -0.240409 0.295531 DUDX -1151.5 32.5753 1361.54 PRESSURE: 2993 -4381 -89.3718 -56.3523 -89.3718 -4395.27 -3.12264 -56.3523 -3.12264 -4082.52 GPRESSURE: 2993 -4385.09 -91.4283 -57.4104 -91.8441 -4399.27 -5.31469 -56.7513 -9.27135 -4080.71 ENERGY: 2993 2595.3162 3616.6081 5555.1172 9.1213 -90969.8375 2358.1199 0.0000 0.0000 0.0000 -76835.5548 0.0000 -76835.5548 -76835.5548 0.0000 -4286.2613 -4288.3586 329585.6008 -4286.2613 -4288.3586 LINE MINIMIZER BRACKET: DX 3.78753e-05 0.000423929 DU -0.00725193 0.295531 DUDX -85.9217 32.5753 1361.54 PRESSURE: 2994 -4380.75 -89.3605 -56.2963 -89.3605 -4395.05 -2.99272 -56.2963 -2.99272 -4082.74 GPRESSURE: 2994 -4384.9 -91.4235 -57.3652 -91.837 -4399.17 -5.26336 -56.6625 -9.26322 -4080.91 ENERGY: 2994 2595.3467 3616.6576 5555.1166 9.1236 -90969.9621 2358.1555 0.0000 0.0000 0.0000 -76835.5620 0.0000 -76835.5620 -76835.5620 0.0000 -4286.1793 -4288.3257 329585.6008 -4286.1793 -4288.3257 LINE MINIMIZER BRACKET: DX 3.78753e-06 0.000423929 DU -3.73806e-05 0.295531 DUDX 20.7268 32.5753 1361.54 PRESSURE: 2995 -4380.72 -89.3594 -56.2929 -89.3594 -4395.03 -2.9811 -56.2929 -2.9811 -4082.76 GPRESSURE: 2995 -4384.88 -91.4228 -57.3631 -91.8361 -4399.16 -5.2605 -56.6554 -9.26522 -4080.93 ENERGY: 2995 2595.3503 3616.6632 5555.1166 9.1239 -90969.9754 2358.1594 0.0000 0.0000 0.0000 -76835.5620 0.0000 -76835.5620 -76835.5620 0.0000 -4286.1697 -4288.3213 329585.6008 -4286.1697 -4288.3213 LINE MINIMIZER REDUCING GRADIENT FROM 4534.79 TO 4.53479 PRESSURE: 2996 -4383.02 -90.8719 -56.8074 -90.8719 -4396.58 -2.79046 -56.8074 -2.79046 -4075.9 GPRESSURE: 2996 -4388.96 -92.0742 -58.668 -92.5145 -4403.58 -4.85359 -56.9714 -9.09761 -4077.37 ENERGY: 2996 2594.7640 3616.4287 5555.0849 9.1195 -90970.6802 2358.4303 0.0000 0.0000 0.0000 -76836.8529 0.0000 -76836.8529 -76836.8529 0.0000 -4285.1682 -4289.9712 329585.6008 -4285.1682 -4289.9712 PRESSURE: 2997 -4385.66 -92.429 -57.3383 -92.429 -4398.44 -2.65561 -57.3383 -2.65561 -4069.28 GPRESSURE: 2997 -4393.06 -92.7845 -59.9821 -93.2486 -4408.03 -4.50043 -57.2967 -8.98642 -4073.79 ENERGY: 2997 2594.6181 3616.3198 5555.0598 9.1240 -90971.3837 2358.7440 0.0000 0.0000 0.0000 -76837.5181 0.0000 -76837.5181 -76837.5181 0.0000 -4284.4602 -4291.6268 329585.6008 -4284.4602 -4291.6268 PRESSURE: 2998 -4391.96 -95.4011 -58.5036 -95.4011 -4403.03 -2.34297 -58.5036 -2.34297 -4057.17 GPRESSURE: 2998 -4401.36 -94.0958 -62.7092 -94.6134 -4417 -3.7528 -58.0473 -8.7043 -4066.9 ENERGY: 2998 2595.6490 3616.4789 5555.0287 9.1600 -90972.9034 2359.5070 0.0000 0.0000 0.0000 -76837.0798 0.0000 -76837.0798 -76837.0798 0.0000 -4284.0553 -4295.0864 329585.6008 -4284.0553 -4295.0864 LINE MINIMIZER BRACKET: DX 0.00035061 0.00070122 DU -0.665184 0.438246 DUDX -2802.35 -1064.13 2430.11 PRESSURE: 2999 -4387.5 -93.398 -57.7072 -93.398 -4399.76 -2.56523 -57.7072 -2.56523 -4065.29 GPRESSURE: 2999 -4395.67 -93.2251 -60.8449 -93.7063 -4410.84 -4.27271 -57.5355 -8.90647 -4071.56 ENERGY: 2999 2594.7525 3616.3157 5555.0472 9.1315 -90971.8417 2358.9644 0.0000 0.0000 0.0000 -76837.6304 0.0000 -76837.6304 -76837.6304 0.0000 -4284.1822 -4292.6912 329585.6008 -4284.1822 -4292.6912 LINE MINIMIZER BRACKET: DX 0.000220883 0.000480337 DU -0.112391 0.550637 DUDX -1064.13 33.6095 2430.11 PRESSURE: 3000 -4387.29 -93.2923 -57.6794 -93.2923 -4399.62 -2.57343 -57.6794 -2.57343 -4065.66 GPRESSURE: 3000 -4395.39 -93.172 -60.7671 -93.6517 -4410.56 -4.29557 -57.5202 -8.91425 -4071.76 TIMING: 3000 CPU: 1188.42, 0.387065/step Wall: 1188.42, 0.387065/step, 0.107518 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 2594.7312 3616.3139 5555.0484 9.1306 -90971.7823 2358.9415 0.0000 0.0000 0.0000 -76837.6168 0.0000 -76837.6168 -76837.6168 0.0000 -4284.1889 -4292.5689 329585.6008 -4284.1889 -4292.5689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LINE MINIMIZER BRACKET: DX 2.20883e-05 0.000480337 DU -0.013626 0.550637 DUDX -76.3177 33.6095 2430.11 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3001 -4387.48 -93.3885 -57.7035 -93.3885 -4399.73 -2.56482 -57.7035 -2.56482 -4065.32 GPRESSURE: 3001 -4395.64 -93.2209 -60.8364 -93.7018 -4410.81 -4.27397 -57.533 -8.9061 -4071.57 ENERGY: 3001 2594.7503 3616.3155 5555.0473 9.1314 -90971.8317 2358.9621 0.0000 0.0000 0.0000 -76837.6252 0.0000 -76837.6252 -76837.6252 0.0000 -4284.1781 -4292.6742 329585.6008 -4284.1781 -4292.6742 LINE MINIMIZER BRACKET: DX 2.20883e-06 0.000480337 DU -0.00526189 0.550637 DUDX 22.6206 33.6095 2430.11 PRESSURE: 3002 -4387.5 -93.398 -57.7072 -93.398 -4399.76 -2.56523 -57.7072 -2.56523 -4065.29 GPRESSURE: 3002 -4395.67 -93.2251 -60.8449 -93.7063 -4410.84 -4.27271 -57.5355 -8.90647 -4071.56 ENERGY: 3002 2594.7525 3616.3157 5555.0472 9.1315 -90971.8417 2358.9644 0.0000 0.0000 0.0000 -76837.6304 0.0000 -76837.6304 -76837.6304 0.0000 -4284.1822 -4292.6912 329585.6008 -4284.1822 -4292.6912 LINE MINIMIZER REDUCING GRADIENT FROM 4115.82 TO 4.11582 PRESSURE: 3003 -4386.23 -92.1437 -57.4304 -92.1437 -4398.17 -3.76853 -57.4304 -3.76853 -4067.66 GPRESSURE: 3003 -4394.54 -90.7193 -60.7666 -91.4375 -4409.12 -3.98396 -56.814 -9.074 -4074.44 ENERGY: 3003 2594.2368 3615.7868 5554.9857 9.1154 -90972.2326 2359.1616 0.0000 0.0000 0.0000 -76838.9462 0.0000 -76838.9462 -76838.9462 0.0000 -4284.0211 -4292.6985 329585.6008 -4284.0211 -4292.6985 PRESSURE: 3004 -4385.22 -90.8666 -57.1592 -90.8666 -4396.79 -5.00345 -57.1592 -5.00345 -4070.25 GPRESSURE: 3004 -4393.37 -88.2023 -60.6966 -89.1532 -4407.34 -3.71956 -56.0964 -9.26775 -4077.29 ENERGY: 3004 2594.0217 3615.3771 5554.9298 9.1051 -90972.5955 2359.3990 0.0000 0.0000 0.0000 -76839.7627 0.0000 -76839.7627 -76839.7627 0.0000 -4284.0852 -4292.6632 329585.6008 -4284.0852 -4292.6632 PRESSURE: 3005 -4384.05 -88.2875 -56.6251 -88.2875 -4394.72 -7.5115 -56.6251 -7.5115 -4076.24 GPRESSURE: 3005 -4391.03 -83.2021 -60.5566 -84.6073 -4403.71 -3.22283 -54.6716 -9.67621 -4082.99 ENERGY: 3005 2594.4942 3614.9152 5554.8350 9.1013 -90973.3376 2360.0001 0.0000 0.0000 0.0000 -76839.9919 0.0000 -76839.9919 -76839.9919 0.0000 -4285.0035 -4292.5804 329585.6008 -4285.0035 -4292.5804 PRESSURE: 3006 -4385.36 -82.8652 -55.6507 -82.8652 -4393.54 -12.6784 -55.6507 -12.6784 -4091.53 GPRESSURE: 3006 -4386.56 -73.1422 -60.3972 -75.4433 -4396.35 -2.33129 -51.9286 -10.5905 -4094.61 ENERGY: 3006 2599.0632 3615.4203 5554.7129 9.1607 -90975.0538 2361.7549 0.0000 0.0000 0.0000 -76834.9419 0.0000 -76834.9419 -76834.9419 0.0000 -4290.1461 -4292.5049 329585.6008 -4290.1461 -4292.5049 LINE MINIMIZER BRACKET: DX 0.000730432 0.00146086 DU -0.229139 5.04993 DUDX -1614.48 904.577 6014.47 PRESSURE: 3007 -4384.38 -89.2442 -56.8085 -89.2442 -4395.38 -6.58126 -56.8085 -6.58126 -4073.92 GPRESSURE: 3007 -4391.92 -85.0492 -60.5968 -86.2865 -4405.07 -3.41066 -55.1872 -9.53007 -4080.9 ENERGY: 3007 2594.1782 3615.0311 5554.8676 9.1000 -90973.0751 2359.7567 0.0000 0.0000 0.0000 -76840.1415 0.0000 -76840.1415 -76840.1415 0.0000 -4284.5586 -4292.6328 329585.6008 -4284.5586 -4292.6328 LINE MINIMIZER BRACKET: DX 0.000459258 0.000271174 DU -0.37875 0.149611 DUDX -1614.48 -32.9539 904.577 PRESSURE: 3008 -4384.35 -89.1513 -56.798 -89.1513 -4395.28 -6.66835 -56.798 -6.66835 -4074.13 GPRESSURE: 3008 -4391.85 -84.8667 -60.6014 -86.1199 -4404.91 -3.3858 -55.1436 -9.53832 -4081.1 ENERGY: 3008 2594.2023 3615.0166 5554.8642 9.1000 -90973.0944 2359.7800 0.0000 0.0000 0.0000 -76840.1314 0.0000 -76840.1314 -76840.1314 0.0000 -4284.5885 -4292.6197 329585.6008 -4284.5885 -4292.6197 LINE MINIMIZER BRACKET: DX 0.000459258 2.71174e-05 DU -0.37875 0.0101121 DUDX -1614.48 -32.9539 60.684 PRESSURE: 3009 -4384.37 -89.2356 -56.8049 -89.2356 -4395.37 -6.5933 -56.8049 -6.5933 -4073.94 GPRESSURE: 3009 -4391.91 -85.0314 -60.5946 -86.2706 -4405.06 -3.41131 -55.1803 -9.53413 -4080.92 ENERGY: 3009 2594.1805 3615.0296 5554.8672 9.1000 -90973.0740 2359.7591 0.0000 0.0000 0.0000 -76840.1376 0.0000 -76840.1376 -76840.1376 0.0000 -4284.5580 -4292.6280 329585.6008 -4284.5580 -4292.6280 LINE MINIMIZER BRACKET: DX 0.000459258 2.71174e-06 DU -0.37875 0.00386762 DUDX -1614.48 -32.9539 -23.6177 PRESSURE: 3010 -4384.38 -89.2442 -56.8085 -89.2442 -4395.38 -6.58126 -56.8085 -6.58126 -4073.92 GPRESSURE: 3010 -4391.92 -85.0492 -60.5968 -86.2865 -4405.07 -3.41066 -55.1872 -9.53007 -4080.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 2594.1782 3615.0311 5554.8676 9.1000 -90973.0751 2359.7567 0.0000 0.0000 0.0000 -76840.1415 0.0000 -76840.1415 -76840.1415 0.0000 -4284.5586 -4292.6328 329585.6008 -4284.5586 -4292.6328 LINE MINIMIZER REDUCING GRADIENT FROM 3525.48 TO 3.52548 PRESSURE: 3011 -4392.1 -89.0772 -57.7472 -89.0772 -4407.56 -5.15045 -57.7472 -5.15045 -4080.53 GPRESSURE: 3011 -4391.88 -85.1824 -59.8386 -86.7488 -4408.82 -2.80944 -55.1329 -8.29607 -4078.33 ENERGY: 3011 2595.1190 3613.8139 5554.7881 9.0177 -90975.4408 2360.7009 0.0000 0.0000 0.0000 -76842.0014 0.0000 -76842.0014 -76842.0014 0.0000 -4293.3961 -4293.0099 329585.6008 -4293.3961 -4293.0099 PRESSURE: 3012 -4400.84 -88.8941 -58.7197 -88.8941 -4420.64 -3.72296 -58.7197 -3.72296 -4088.16 GPRESSURE: 3012 -4391.88 -85.3682 -59.1271 -87.2567 -4412.57 -2.2 -55.1222 -7.05562 -4075.89 ENERGY: 3012 2597.1791 3613.0420 5554.7314 8.9672 -90977.8761 2361.7811 0.0000 0.0000 0.0000 -76842.1751 0.0000 -76842.1751 -76842.1751 0.0000 -4303.2145 -4293.4441 329585.6008 -4303.2145 -4293.4441 PRESSURE: 3013 -4421.5 -88.2314 -60.5559 -88.2314 -4449.36 -1.11463 -60.5559 -1.11463 -4106.43 GPRESSURE: 3013 -4392.11 -85.6768 -57.6289 -88.1898 -4419.94 -1.20546 -55.0318 -4.7938 -4071.28 ENERGY: 3013 2604.6635 3612.8346 5554.6868 8.9632 -90982.9578 2364.3839 0.0000 0.0000 0.0000 -76837.4259 0.0000 -76837.4259 -76837.4259 0.0000 -4325.7637 -4294.4454 329585.6008 -4325.7637 -4294.4454 LINE MINIMIZER BRACKET: DX 0.000778291 0.00155658 DU -0.173722 4.7492 DUDX -1335.32 864.537 5304.87 PRESSURE: 3014 -4397.22 -88.9883 -58.3282 -88.9883 -4415.3 -4.2473 -58.3282 -4.2473 -4085 GPRESSURE: 3014 -4391.85 -85.3072 -59.4037 -87.0676 -4411.05 -2.39901 -55.1211 -7.50883 -4076.83 ENERGY: 3014 2596.2263 3613.2954 5554.7512 8.9834 -90976.8808 2361.3350 0.0000 0.0000 0.0000 -76842.2894 0.0000 -76842.2894 -76842.2894 0.0000 -4299.1731 -4293.2435 329585.6008 -4299.1731 -4293.2435 LINE MINIMIZER BRACKET: DX 0.000469 0.000309291 DU -0.288006 0.114283 DUDX -1335.32 -11.1009 864.537 PRESSURE: 3015 -4397.58 -88.9872 -58.3741 -88.9872 -4415.83 -4.19897 -58.3741 -4.19897 -4085.31 GPRESSURE: 3015 -4391.86 -85.3216 -59.3824 -87.0939 -4411.2 -2.38233 -55.1282 -7.46789 -4076.73 ENERGY: 3015 2596.3136 3613.2669 5554.7491 8.9816 -90976.9799 2361.3786 0.0000 0.0000 0.0000 -76842.2900 0.0000 -76842.2900 -76842.2900 0.0000 -4299.5703 -4293.2632 329585.6008 -4299.5703 -4293.2632 LINE MINIMIZER BRACKET: DX 3.09291e-05 0.000278362 DU -0.000606705 0.11489 DUDX -11.1009 76.3639 864.537 PRESSURE: 3016 -4397.43 -88.9846 -58.3575 -88.9846 -4415.61 -4.2172 -58.3575 -4.2172 -4085.19 GPRESSURE: 3016 -4391.85 -85.3127 -59.3923 -87.0807 -4411.13 -2.38789 -55.1264 -7.4829 -4076.78 ENERGY: 3016 2596.2787 3613.2782 5554.7499 8.9823 -90976.9369 2361.3613 0.0000 0.0000 0.0000 -76842.2865 0.0000 -76842.2865 -76842.2865 0.0000 -4299.4079 -4293.2512 329585.6008 -4299.4079 -4293.2512 LINE MINIMIZER BRACKET: DX 1.2304e-05 0.000278362 DU -0.00346681 0.11489 DUDX 41.6027 76.3639 864.537 PRESSURE: 3017 -4397.58 -88.9872 -58.3741 -88.9872 -4415.83 -4.19897 -58.3741 -4.19897 -4085.31 GPRESSURE: 3017 -4391.86 -85.3216 -59.3824 -87.0939 -4411.2 -2.38233 -55.1282 -7.46789 -4076.73 ENERGY: 3017 2596.3136 3613.2669 5554.7491 8.9816 -90976.9799 2361.3786 0.0000 0.0000 0.0000 -76842.2900 0.0000 -76842.2900 -76842.2900 0.0000 -4299.5703 -4293.2632 329585.6008 -4299.5703 -4293.2632 LINE MINIMIZER REDUCING GRADIENT FROM 3305.3 TO 3.3053 PRESSURE: 3018 -4404.55 -89.6685 -58.7593 -89.6685 -4420.39 -4.29168 -58.7593 -4.29168 -4075.77 GPRESSURE: 3018 -4393.62 -86.6351 -57.8571 -88.5458 -4410.45 -2.92942 -53.7588 -6.71082 -4064.77 ENERGY: 3018 2597.5707 3611.6803 5554.7191 8.9494 -90978.5293 2361.6808 0.0000 0.0000 0.0000 -76843.9291 0.0000 -76843.9291 -76843.9291 0.0000 -4300.2348 -4289.6108 329585.6008 -4300.2348 -4289.6108 PRESSURE: 3019 -4412.62 -90.2757 -59.1188 -90.2757 -4425.8 -4.45997 -59.1188 -4.45997 -4067.25 GPRESSURE: 3019 -4395.57 -87.9452 -56.308 -89.9818 -4409.72 -3.54848 -52.3637 -6.03035 -4052.97 ENERGY: 3019 2600.1175 3610.5164 5554.7073 8.9434 -90980.1584 2362.1027 0.0000 0.0000 0.0000 -76843.7710 0.0000 -76843.7710 -76843.7710 0.0000 -4301.8893 -4286.0867 329585.6008 -4301.8893 -4286.0867 LINE MINIMIZER BRACKET: DX 0.000773788 0.000773788 DU -1.63916 0.158175 DUDX -3305.3 -940.358 1430.42 PRESSURE: 3020 -4407.76 -89.9181 -58.8905 -89.9181 -4422.56 -4.38495 -58.8905 -4.38495 -4072.2 GPRESSURE: 3020 -4394.43 -87.1662 -57.2046 -89.129 -4410.19 -3.21101 -53.1705 -6.459 -4059.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 2598.4606 3611.1511 5554.7120 8.9437 -90979.2258 2361.8393 0.0000 0.0000 0.0000 -76844.1191 0.0000 -76844.1191 -76844.1191 0.0000 -4300.8383 -4288.1923 329585.6008 -4300.8383 -4288.1923 LINE MINIMIZER BRACKET: DX 0.000317808 0.00045598 DU -0.189919 0.348094 DUDX -940.358 32.5913 1430.42 PRESSURE: 3021 -4407.44 -89.8942 -58.8734 -89.8942 -4422.33 -4.35891 -58.8734 -4.35891 -4072.56 GPRESSURE: 3021 -4394.35 -87.1134 -57.2662 -89.0714 -4410.22 -3.16687 -53.225 -6.4676 -4060.44 ENERGY: 3021 2598.3618 3611.2008 5554.7126 8.9441 -90979.1590 2361.8225 0.0000 0.0000 0.0000 -76844.1171 0.0000 -76844.1171 -76844.1171 0.0000 -4300.7744 -4288.3369 329585.6008 -4300.7744 -4288.3369 LINE MINIMIZER BRACKET: DX 3.17808e-05 0.00045598 DU -0.00194783 0.348094 DUDX -64.758 32.5913 1430.42 PRESSURE: 3022 -4407.7 -89.9108 -58.8849 -89.9108 -4422.52 -4.3815 -58.8849 -4.3815 -4072.26 GPRESSURE: 3022 -4394.41 -87.1544 -57.2129 -89.116 -4410.2 -3.20449 -53.1773 -6.46164 -4060.04 ENERGY: 3022 2598.4433 3611.1597 5554.7121 8.9438 -90979.2138 2361.8364 0.0000 0.0000 0.0000 -76844.1185 0.0000 -76844.1185 -76844.1185 0.0000 -4300.8267 -4288.2168 329585.6008 -4300.8267 -4288.2168 LINE MINIMIZER BRACKET: DX 5.51646e-06 0.00045598 DU -0.000519211 0.348094 DUDX 15.677 32.5913 1430.42 PRESSURE: 3023 -4407.76 -89.9181 -58.8905 -89.9181 -4422.56 -4.38495 -58.8905 -4.38495 -4072.2 GPRESSURE: 3023 -4394.43 -87.1662 -57.2046 -89.129 -4410.19 -3.21101 -53.1705 -6.459 -4059.95 ENERGY: 3023 2598.4606 3611.1511 5554.7120 8.9437 -90979.2258 2361.8393 0.0000 0.0000 0.0000 -76844.1191 0.0000 -76844.1191 -76844.1191 0.0000 -4300.8383 -4288.1923 329585.6008 -4300.8383 -4288.1923 LINE MINIMIZER REDUCING GRADIENT FROM 3937.81 TO 3.93781 PRESSURE: 3024 -4403.97 -88.8367 -58.2488 -88.8367 -4419.18 -5.05845 -58.2488 -5.05845 -4075.7 GPRESSURE: 3024 -4391.63 -86.1739 -56.4264 -88.1854 -4407.71 -3.65797 -52.3807 -6.46792 -4064.83 ENERGY: 3024 2598.1127 3610.3961 5554.6692 8.9731 -90979.3589 2361.9529 0.0000 0.0000 0.0000 -76845.2549 0.0000 -76845.2549 -76845.2549 0.0000 -4299.6162 -4288.0570 329585.6008 -4299.6162 -4288.0570 PRESSURE: 3025 -4400.45 -87.732 -57.635 -87.732 -4416.19 -5.65466 -57.635 -5.65466 -4079.6 GPRESSURE: 3025 -4388.83 -85.1765 -55.6736 -87.2333 -4405.37 -4.02925 -51.6204 -6.39923 -4069.87 ENERGY: 3025 2598.1044 3609.7535 5554.6310 9.0087 -90979.5706 2362.1010 0.0000 0.0000 0.0000 -76845.9720 0.0000 -76845.9720 -76845.9720 0.0000 -4298.7465 -4288.0231 329585.6008 -4298.7465 -4288.0231 PRESSURE: 3026 -4394.19 -85.5745 -56.2956 -85.5745 -4410.86 -7.01181 -56.2956 -7.01181 -4087.99 GPRESSURE: 3026 -4383.21 -83.2804 -54.0707 -85.4273 -4400.58 -4.92796 -49.995 -6.42127 -4079.8 ENERGY: 3026 2599.1069 3608.8055 5554.5683 9.0991 -90979.9090 2362.5040 0.0000 0.0000 0.0000 -76845.8250 0.0000 -76845.8250 -76845.8250 0.0000 -4297.6831 -4287.8633 329585.6008 -4297.6831 -4287.8633 LINE MINIMIZER BRACKET: DX 0.000351089 0.000702179 DU -0.717099 0.146961 DUDX -2561.87 -1184.01 1580.13 PRESSURE: 3027 -4397.59 -86.7947 -57.064 -86.7947 -4413.77 -6.22637 -57.064 -6.22637 -4082.97 GPRESSURE: 3027 -4386.37 -84.3413 -54.9879 -86.4384 -4403.3 -4.40989 -50.9252 -6.4041 -4074.01 ENERGY: 3027 2598.3642 3609.2958 5554.6021 9.0440 -90979.6639 2362.2546 0.0000 0.0000 0.0000 -76846.1031 0.0000 -76846.1031 -76846.1031 0.0000 -4298.1091 -4287.8934 329585.6008 -4298.1091 -4287.8934 LINE MINIMIZER BRACKET: DX 0.000298351 0.000403828 DU -0.131079 0.27804 DUDX -1184.01 -10.8725 1580.13 PRESSURE: 3028 -4397.24 -86.6757 -56.9903 -86.6757 -4413.47 -6.32116 -56.9903 -6.32116 -4083.44 GPRESSURE: 3028 -4386.06 -84.237 -54.8991 -86.3388 -4403.03 -4.47848 -50.8352 -6.4222 -4074.57 ENERGY: 3028 2598.4183 3609.2401 5554.5984 9.0492 -90979.6866 2362.2774 0.0000 0.0000 0.0000 -76846.1033 0.0000 -76846.1033 -76846.1033 0.0000 -4298.0490 -4287.8883 329585.6008 -4298.0490 -4287.8883 LINE MINIMIZER BRACKET: DX 4.03828e-05 0.000363445 DU -0.000170316 0.27821 DUDX -10.8725 148.065 1580.13 PRESSURE: 3029 -4397.41 -86.7333 -57.0236 -86.7333 -4413.61 -6.26881 -57.0236 -6.26881 -4083.21 GPRESSURE: 3029 -4386.22 -84.2871 -54.9403 -86.3874 -4403.16 -4.43856 -50.8766 -6.4067 -4074.3 ENERGY: 3029 2598.3914 3609.2670 5554.6002 9.0467 -90979.6759 2362.2663 0.0000 0.0000 0.0000 -76846.1044 0.0000 -76846.1044 -76846.1044 0.0000 -4298.0782 -4287.8910 329585.6008 -4298.0782 -4287.8910 LINE MINIMIZER BRACKET: DX 2.07506e-05 1.96322e-05 DU -0.00128902 0.0011187 DUDX -10.8725 70.7765 148.065 PRESSURE: 3030 -4397.46 -86.7525 -57.0348 -86.7525 -4413.67 -6.2583 -57.0348 -6.2583 -4083.14 GPRESSURE: 3030 -4386.26 -84.3045 -54.9538 -86.4039 -4403.21 -4.43153 -50.8898 -6.40688 -4074.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 2598.3841 3609.2746 5554.6007 9.0459 -90979.6763 2362.2632 0.0000 0.0000 0.0000 -76846.1078 0.0000 -76846.1078 -76846.1078 0.0000 -4298.0906 -4287.8960 329585.6008 -4298.0906 -4287.8960 LINE MINIMIZER BRACKET: DX 1.5225e-05 5.52557e-06 DU -0.00468224 0.00339323 DUDX -10.8725 49.0339 70.7765 PRESSURE: 3031 -4397.48 -86.7571 -57.0372 -86.7571 -4413.68 -6.25646 -57.0372 -6.25646 -4083.13 GPRESSURE: 3031 -4386.27 -84.3086 -54.9568 -86.4077 -4403.22 -4.43076 -50.8927 -6.40796 -4074.2 ENERGY: 3031 2598.3821 3609.2767 5554.6008 9.0458 -90979.6760 2362.2623 0.0000 0.0000 0.0000 -76846.1083 0.0000 -76846.1083 -76846.1083 0.0000 -4298.0934 -4287.8968 329585.6008 -4298.0934 -4287.8968 LINE MINIMIZER BRACKET: DX 1.37025e-05 1.5225e-06 DU -0.00518244 0.000500191 DUDX -10.8725 43.0417 49.0339 PRESSURE: 3032 -4397.49 -86.7607 -57.038 -86.7607 -4413.69 -6.2509 -57.038 -6.2509 -4083.12 GPRESSURE: 3032 -4386.28 -84.3118 -54.9579 -86.4105 -4403.23 -4.42599 -50.8941 -6.40508 -4074.19 ENERGY: 3032 2598.3803 3609.2786 5554.6010 9.0456 -90979.6772 2362.2616 0.0000 0.0000 0.0000 -76846.1102 0.0000 -76846.1102 -76846.1102 0.0000 -4298.0978 -4287.8993 329585.6008 -4298.0978 -4287.8993 LINE MINIMIZER BRACKET: DX 1.23323e-05 1.37025e-06 DU -0.00716199 0.00197955 DUDX -10.8725 37.6335 43.0417 PRESSURE: 3033 -4397.5 -86.7641 -57.042 -86.7641 -4413.7 -6.24928 -57.042 -6.24928 -4083.1 GPRESSURE: 3033 -4386.29 -84.3149 -54.9624 -86.4134 -4403.23 -4.42516 -50.8985 -6.40568 -4074.17 ENERGY: 3033 2598.3786 3609.2803 5554.6011 9.0454 -90979.6755 2362.2609 0.0000 0.0000 0.0000 -76846.1091 0.0000 -76846.1091 -76846.1091 0.0000 -4298.0985 -4287.8984 329585.6008 -4298.0985 -4287.8984 LINE MINIMIZER BRACKET: DX 1.23323e-06 1.37025e-06 DU -0.00112634 0.00197955 DUDX 32.783 37.6335 43.0417 PRESSURE: 3034 -4397.49 -86.7607 -57.038 -86.7607 -4413.69 -6.2509 -57.038 -6.2509 -4083.12 GPRESSURE: 3034 -4386.28 -84.3118 -54.9579 -86.4105 -4403.23 -4.42599 -50.8941 -6.40508 -4074.19 ENERGY: 3034 2598.3803 3609.2786 5554.6010 9.0456 -90979.6772 2362.2616 0.0000 0.0000 0.0000 -76846.1102 0.0000 -76846.1102 -76846.1102 0.0000 -4298.0978 -4287.8993 329585.6008 -4298.0978 -4287.8993 LINE MINIMIZER REDUCING GRADIENT FROM 3737.44 TO 3.73744 PRESSURE: 3035 -4396.79 -87.4493 -55.9707 -87.4493 -4413.85 -6.41667 -55.9707 -6.41667 -4080.88 GPRESSURE: 3035 -4388.32 -84.8632 -54.5412 -87.1096 -4405.96 -5.11161 -50.7269 -6.72405 -4075.05 ENERGY: 3035 2597.9011 3608.8645 5554.5630 9.0726 -90980.1866 2362.4901 0.0000 0.0000 0.0000 -76847.2953 0.0000 -76847.2953 -76847.2953 0.0000 -4297.1717 -4289.7747 329585.6008 -4297.1717 -4289.7747 PRESSURE: 3036 -4396.37 -88.1027 -54.9141 -88.1027 -4414.3 -6.58783 -54.9141 -6.58783 -4078.83 GPRESSURE: 3036 -4390.39 -85.3984 -54.135 -87.7889 -4408.74 -5.79704 -50.5722 -7.04117 -4075.87 ENERGY: 3036 2597.6746 3608.5369 5554.5306 9.1068 -90980.7144 2362.7529 0.0000 0.0000 0.0000 -76848.1126 0.0000 -76848.1126 -76848.1126 0.0000 -4296.5025 -4291.6627 329585.6008 -4296.5025 -4291.6627 PRESSURE: 3037 -4396.3 -89.3468 -52.7132 -89.3468 -4415.9 -6.83191 -52.7132 -6.83191 -4075.44 GPRESSURE: 3037 -4394.49 -86.4472 -53.2439 -89.1313 -4414.25 -7.05766 -50.1861 -7.56277 -4077.5 ENERGY: 3037 2597.9808 3608.1413 5554.4827 9.1966 -90981.7810 2363.3839 0.0000 0.0000 0.0000 -76848.5956 0.0000 -76848.5956 -76848.5956 0.0000 -4295.8795 -4295.4120 329585.6008 -4295.8795 -4295.4120 PRESSURE: 3038 -4399.15 -91.6989 -48.3437 -91.6989 -4421.86 -7.37672 -48.3437 -7.37672 -4071.52 GPRESSURE: 3038 -4402.61 -88.6386 -51.5041 -91.8985 -4425.12 -9.5697 -49.4709 -8.59301 -4080.78 ENERGY: 3038 2601.6418 3608.3891 5554.4544 9.4620 -90983.9868 2365.0890 0.0000 0.0000 0.0000 -76844.9505 0.0000 -76844.9505 -76844.9505 0.0000 -4297.5083 -4302.8346 329585.6008 -4297.5083 -4302.8346 LINE MINIMIZER BRACKET: DX 0.000713674 0.00142735 DU -0.483021 3.64511 DUDX -1654.44 438.155 4663.31 PRESSURE: 3039 -4396.23 -89.1226 -53.1413 -89.1226 -4415.49 -6.78346 -53.1413 -6.78346 -4076 GPRESSURE: 3039 -4393.69 -86.2564 -53.4168 -88.8804 -4413.15 -6.81267 -50.2569 -7.46196 -4077.15 ENERGY: 3039 2597.8407 3608.1917 5554.4904 9.1767 -90981.5562 2363.2486 0.0000 0.0000 0.0000 -76848.6081 0.0000 -76848.6081 -76848.6081 0.0000 -4295.9103 -4294.6620 329585.6008 -4295.9103 -4294.6620 LINE MINIMIZER BRACKET: DX 0.000573445 0.000140228 DU -0.495542 0.0125208 DUDX -1654.44 26.1358 438.155 PRESSURE: 3040 -4396.23 -89.0445 -53.3182 -89.0445 -4415.35 -6.78482 -53.3182 -6.78482 -4076.25 GPRESSURE: 3040 -4393.37 -86.1923 -53.4881 -88.7929 -4412.71 -6.73274 -50.2867 -7.4425 -4077.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 2597.7946 3608.2162 5554.4937 9.1689 -90981.4728 2363.1949 0.0000 0.0000 0.0000 -76848.6045 0.0000 -76848.6045 -76848.6045 0.0000 -4295.9433 -4294.3641 329585.6008 -4295.9433 -4294.3641 LINE MINIMIZER BRACKET: DX 5.73445e-05 0.000140228 DU -0.00362174 0.0125208 DUDX -142.227 26.1358 438.155 PRESSURE: 3041 -4396.23 -89.1112 -53.1669 -89.1112 -4415.47 -6.78054 -53.1669 -6.78054 -4076.04 GPRESSURE: 3041 -4393.64 -86.2474 -53.4275 -88.8681 -4413.08 -6.79717 -50.2609 -7.4562 -4077.13 ENERGY: 3041 2597.8335 3608.1951 5554.4909 9.1755 -90981.5424 2363.2407 0.0000 0.0000 0.0000 -76848.6067 0.0000 -76848.6067 -76848.6067 0.0000 -4295.9130 -4294.6166 329585.6008 -4295.9130 -4294.6166 LINE MINIMIZER BRACKET: DX 8.39226e-06 0.000140228 DU -0.00143449 0.0125208 DUDX 1.48407 26.1358 438.155 PRESSURE: 3042 -4396.23 -89.1226 -53.1413 -89.1226 -4415.49 -6.78346 -53.1413 -6.78346 -4076 GPRESSURE: 3042 -4393.69 -86.2564 -53.4168 -88.8804 -4413.15 -6.81267 -50.2569 -7.46196 -4077.15 ENERGY: 3042 2597.8407 3608.1917 5554.4904 9.1767 -90981.5562 2363.2486 0.0000 0.0000 0.0000 -76848.6081 0.0000 -76848.6081 -76848.6081 0.0000 -4295.9103 -4294.6620 329585.6008 -4295.9103 -4294.6620 LINE MINIMIZER REDUCING GRADIENT FROM 4239.25 TO 4.23925 PRESSURE: 3043 -4393.99 -87.8879 -53.3793 -87.8879 -4410.77 -5.56488 -53.3793 -5.56488 -4068.71 GPRESSURE: 3043 -4391.26 -85.4899 -54.4182 -88.089 -4408.48 -7.63808 -51.8036 -6.65189 -4069.42 ENERGY: 3043 2597.9754 3608.6932 5554.4621 9.1814 -90984.3052 2363.4548 0.0000 0.0000 0.0000 -76850.5383 0.0000 -76850.5383 -76850.5383 0.0000 -4291.1575 -4289.7206 329585.6008 -4291.1575 -4289.7206 PRESSURE: 3044 -4392.86 -86.7087 -53.5807 -86.7087 -4407.05 -4.32693 -53.5807 -4.32693 -4062.5 GPRESSURE: 3044 -4388.81 -84.8597 -55.387 -87.4208 -4403.75 -8.41524 -53.3178 -5.79326 -4061.74 ENERGY: 3044 2599.3538 3609.6232 5554.4517 9.2041 -90987.0733 2363.8227 0.0000 0.0000 0.0000 -76850.6177 0.0000 -76850.6177 -76850.6177 0.0000 -4287.4706 -4284.7645 329585.6008 -4287.4706 -4284.7645 PRESSURE: 3045 -4394.25 -84.3343 -53.9305 -84.3343 -4402.91 -1.89753 -53.9305 -1.89753 -4053.39 GPRESSURE: 3045 -4384.17 -83.7852 -57.2756 -86.2843 -4394.34 -9.93029 -56.2996 -4.03602 -4046.52 ENERGY: 3045 2605.8479 3612.7686 5554.4846 9.3030 -90992.8871 2365.0787 0.0000 0.0000 0.0000 -76845.4043 0.0000 -76845.4043 -76845.4043 0.0000 -4283.5160 -4275.0099 329585.6008 -4283.5160 -4275.0099 LINE MINIMIZER BRACKET: DX 0.000661285 0.00132257 DU -0.0794538 5.21348 DUDX -1527.65 1195.07 6687.76 PRESSURE: 3046 -4393.17 -87.2278 -53.4577 -87.2278 -4408.63 -4.86682 -53.4577 -4.86682 -4065.19 GPRESSURE: 3046 -4389.85 -85.1193 -54.9162 -87.6994 -4405.92 -8.04204 -52.5964 -6.16636 -4065.22 ENERGY: 3046 2598.5734 3609.1476 5554.4542 9.1916 -90985.7980 2363.6350 0.0000 0.0000 0.0000 -76850.7963 0.0000 -76850.7963 -76850.7963 0.0000 -4288.9963 -4286.9997 329585.6008 -4288.9963 -4286.9997 LINE MINIMIZER BRACKET: DX 0.000360848 0.000300437 DU -0.25806 0.178606 DUDX -1527.65 -43.4891 1195.07 PRESSURE: 3047 -4393.13 -87.1771 -53.4721 -87.1771 -4408.46 -4.82259 -53.4721 -4.82259 -4064.91 GPRESSURE: 3047 -4389.74 -85.0937 -54.9658 -87.6715 -4405.7 -8.08959 -52.6704 -6.13868 -4064.87 ENERGY: 3047 2598.6399 3609.1912 5554.4538 9.1927 -90985.9238 2363.6522 0.0000 0.0000 0.0000 -76850.7941 0.0000 -76850.7941 -76850.7941 0.0000 -4288.8319 -4286.7737 329585.6008 -4288.8319 -4286.7737 LINE MINIMIZER BRACKET: DX 0.000360848 3.00437e-05 DU -0.25806 0.00224813 DUDX -1527.65 -43.4891 80.2617 PRESSURE: 3048 -4393.16 -87.2205 -53.4606 -87.2205 -4408.59 -4.85419 -53.4606 -4.85419 -4065.14 GPRESSURE: 3048 -4389.83 -85.1165 -54.9253 -87.6963 -4405.87 -8.04632 -52.6106 -6.15685 -4065.16 ENERGY: 3048 2598.5854 3609.1555 5554.4541 9.1918 -90985.8183 2363.6381 0.0000 0.0000 0.0000 -76850.7933 0.0000 -76850.7933 -76850.7933 0.0000 -4288.9624 -4286.9544 329585.6008 -4288.9624 -4286.9544 LINE MINIMIZER BRACKET: DX 0.000360848 5.52146e-06 DU -0.25806 0.00300834 DUDX -1527.65 -43.4891 -20.7603 PRESSURE: 3049 -4393.17 -87.2278 -53.4577 -87.2278 -4408.63 -4.86682 -53.4577 -4.86682 -4065.19 GPRESSURE: 3049 -4389.85 -85.1193 -54.9162 -87.6994 -4405.92 -8.04204 -52.5964 -6.16636 -4065.22 ENERGY: 3049 2598.5734 3609.1476 5554.4542 9.1916 -90985.7980 2363.6350 0.0000 0.0000 0.0000 -76850.7963 0.0000 -76850.7963 -76850.7963 0.0000 -4288.9963 -4286.9997 329585.6008 -4288.9963 -4286.9997 LINE MINIMIZER REDUCING GRADIENT FROM 4033.41 TO 4.03341 PRESSURE: 3050 -4394.82 -86.3164 -54.937 -86.3164 -4407.91 -5.16072 -54.937 -5.16072 -4074.19 GPRESSURE: 3050 -4389.99 -85.1113 -57.0503 -87.4659 -4403.54 -8.83943 -55.3478 -5.94348 -4069.58 TIMING: 3050 CPU: 1207.63, 0.384311/step Wall: 1207.63, 0.384311/step, 0.101415 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3050 2598.0697 3610.9557 5554.4185 9.1642 -90989.1616 2364.0024 0.0000 0.0000 0.0000 -76852.5512 0.0000 -76852.5512 -76852.5512 0.0000 -4292.3053 -4287.7063 329585.6008 -4292.3053 -4287.7063 PRESSURE: 3051 -4397.51 -85.3236 -56.4109 -85.3236 -4408.18 -5.45509 -56.4109 -5.45509 -4084.27 GPRESSURE: 3051 -4390.11 -85.0888 -59.1829 -87.2191 -4401.14 -9.61703 -58.1015 -5.70288 -4074.02 ENERGY: 3051 2598.9429 3613.2260 5554.4096 9.1659 -90992.5617 2364.5347 0.0000 0.0000 0.0000 -76852.2827 0.0000 -76852.2827 -76852.2827 0.0000 -4296.6503 -4288.4230 329585.6008 -4296.6503 -4288.4230 LINE MINIMIZER BRACKET: DX 0.000676499 0.000676499 DU -1.75481 0.268487 DUDX -4033.41 -1110.85 1822.63 PRESSURE: 3052 -4395.69 -85.9537 -55.4719 -85.9537 -4407.9 -5.24919 -55.4719 -5.24919 -4077.79 GPRESSURE: 3052 -4390.04 -85.1007 -57.8254 -87.3707 -4402.67 -9.10716 -56.3524 -5.83713 -4071.22 ENERGY: 3052 2598.2312 3611.7382 5554.4121 9.1614 -90990.4147 2364.1789 0.0000 0.0000 0.0000 -76852.6929 0.0000 -76852.6929 -76852.6929 0.0000 -4293.7916 -4287.9744 329585.6008 -4293.7916 -4287.9744 LINE MINIMIZER BRACKET: DX 0.000249213 0.000427286 DU -0.141731 0.410218 DUDX -1110.85 -31.6325 1822.63 PRESSURE: 3053 -4395.85 -85.874 -55.5736 -85.874 -4407.91 -5.26205 -55.5736 -5.26205 -4078.39 GPRESSURE: 3053 -4390.05 -85.0816 -57.9685 -87.3382 -4402.52 -9.15173 -56.535 -5.8165 -4071.47 ENERGY: 3053 2598.2776 3611.8787 5554.4113 9.1613 -90990.6227 2364.2115 0.0000 0.0000 0.0000 -76852.6822 0.0000 -76852.6822 -76852.6822 0.0000 -4294.0518 -4288.0117 329585.6008 -4294.0518 -4288.0117 LINE MINIMIZER BRACKET: DX 0.000249213 4.27286e-05 DU -0.141731 0.0107075 DUDX -1110.85 -31.6325 153.56 PRESSURE: 3054 -4395.7 -85.9472 -55.4794 -85.9472 -4407.9 -5.25178 -55.4794 -5.25178 -4077.85 GPRESSURE: 3054 -4390.04 -85.1003 -57.8366 -87.3692 -4402.66 -9.1133 -56.3683 -5.83632 -4071.24 ENERGY: 3054 2598.2356 3611.7522 5554.4120 9.1614 -90990.4365 2364.1821 0.0000 0.0000 0.0000 -76852.6931 0.0000 -76852.6931 -76852.6931 0.0000 -4293.8186 -4287.9791 329585.6008 -4293.8186 -4287.9791 LINE MINIMIZER BRACKET: DX 4.27286e-06 3.84558e-05 DU -0.000248575 0.0109561 DUDX -31.6325 -13.1188 153.56 PRESSURE: 3055 -4395.72 -85.9394 -55.4869 -85.9394 -4407.91 -5.25493 -55.4869 -5.25493 -4077.9 GPRESSURE: 3055 -4390.04 -85.0983 -57.8481 -87.3655 -4402.64 -9.11928 -56.3829 -5.83649 -4071.26 ENERGY: 3055 2598.2396 3611.7648 5554.4119 9.1614 -90990.4531 2364.1851 0.0000 0.0000 0.0000 -76852.6904 0.0000 -76852.6904 -76852.6904 0.0000 -4293.8394 -4287.9801 329585.6008 -4293.8394 -4287.9801 LINE MINIMIZER BRACKET: DX 4.27286e-06 3.84558e-06 DU -0.000248575 0.00274328 DUDX -31.6325 -13.1188 3.54453 LINE MINIMIZER REDUCING GRADIENT FROM 3185.95 TO 3.18595 PRESSURE: 3056 -4394.1 -87.1028 -54.6621 -87.1028 -4405.98 -5.07977 -54.6621 -5.07977 -4074.16 GPRESSURE: 3056 -4391.03 -85.7233 -56.9897 -88.403 -4402.19 -8.36429 -55.7627 -5.27133 -4070.17 ENERGY: 3056 2597.5030 3612.3272 5554.3928 9.1355 -90991.4230 2364.3681 0.0000 0.0000 0.0000 -76853.6964 0.0000 -76853.6964 -76853.6964 0.0000 -4291.4152 -4287.7971 329585.6008 -4291.4152 -4287.7971 PRESSURE: 3057 -4392.61 -88.3004 -53.8032 -88.3004 -4404.32 -4.94075 -53.8032 -4.94075 -4070.67 GPRESSURE: 3057 -4391.93 -86.3937 -56.0959 -89.4895 -4401.8 -7.63987 -55.1097 -4.73705 -4069.13 ENERGY: 3057 2596.9979 3612.9736 5554.3797 9.1170 -90992.4100 2364.5840 0.0000 0.0000 0.0000 -76854.3578 0.0000 -76854.3578 -76854.3578 0.0000 -4289.1995 -4287.6191 329585.6008 -4289.1995 -4287.6191 PRESSURE: 3058 -4390.38 -90.7235 -52.1093 -90.7235 -4401.67 -4.68901 -52.1093 -4.68901 -4064.32 GPRESSURE: 3058 -4393.86 -87.8013 -54.3228 -91.7239 -4401.08 -6.2067 -53.8223 -3.68229 -4067.11 ENERGY: 3058 2596.6825 3614.5182 5554.3714 9.1019 -90994.4907 2365.1173 0.0000 0.0000 0.0000 -76854.6995 0.0000 -76854.6995 -76854.6995 0.0000 -4285.4546 -4287.3506 329585.6008 -4285.4546 -4287.3506 PRESSURE: 3059 -4388.4 -95.5105 -48.5983 -95.5105 -4398.6 -4.12856 -48.5983 -4.12856 -4054 GPRESSURE: 3059 -4397.69 -90.6968 -50.6264 -96.2825 -4399.49 -3.23499 -51.1183 -1.44821 -4063.13 ENERGY: 3059 2598.8316 3618.6148 5554.4260 9.1584 -90998.7765 2366.6118 0.0000 0.0000 0.0000 -76851.1339 0.0000 -76851.1339 -76851.1339 0.0000 -4280.3339 -4286.7692 329585.6008 -4280.3339 -4286.7692 LINE MINIMIZER BRACKET: DX 0.000743122 0.00148624 DU -0.341668 3.56552 DUDX -1331.83 527.889 4272.86 PRESSURE: 3060 -4390.86 -90.0702 -52.5675 -90.0702 -4402.26 -4.76143 -52.5675 -4.76143 -4065.89 GPRESSURE: 3060 -4393.31 -87.4158 -54.8046 -91.1169 -4401.24 -6.59628 -54.1702 -3.9706 -4067.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 2596.6761 3614.0725 5554.3713 9.1031 -90993.8967 2364.9613 0.0000 0.0000 0.0000 -76854.7124 0.0000 -76854.7124 -76854.7124 0.0000 -4286.3377 -4287.3839 329585.6008 -4286.3377 -4287.3839 LINE MINIMIZER BRACKET: DX 0.000544529 0.000198593 DU -0.354647 0.0129787 DUDX -1331.83 30.2586 527.889 PRESSURE: 3061 -4391.02 -89.8909 -52.6998 -89.8909 -4402.46 -4.78149 -52.6998 -4.78149 -4066.33 GPRESSURE: 3061 -4393.18 -87.3096 -54.9422 -90.9513 -4401.3 -6.70307 -54.2724 -4.04875 -4067.73 ENERGY: 3061 2596.6859 3613.9545 5554.3716 9.1037 -90993.7451 2364.9203 0.0000 0.0000 0.0000 -76854.7091 0.0000 -76854.7091 -76854.7091 0.0000 -4286.6024 -4287.4050 329585.6008 -4286.6024 -4287.4050 LINE MINIMIZER BRACKET: DX 5.44529e-05 0.000198593 DU -0.00335627 0.0129787 DUDX -106.199 30.2586 527.889 PRESSURE: 3062 -4390.89 -90.0437 -52.5851 -90.0437 -4402.29 -4.76771 -52.5851 -4.76771 -4065.96 GPRESSURE: 3062 -4393.29 -87.4013 -54.823 -91.0925 -4401.25 -6.61689 -54.1826 -3.98645 -4067.62 ENERGY: 3062 2596.6774 3614.0529 5554.3713 9.1032 -90993.8699 2364.9545 0.0000 0.0000 0.0000 -76854.7106 0.0000 -76854.7106 -76854.7106 0.0000 -4286.3790 -4287.3854 329585.6008 -4286.3790 -4287.3854 LINE MINIMIZER BRACKET: DX 8.96498e-06 0.000198593 DU -0.00184245 0.0129787 DUDX 7.80643 30.2586 527.889 PRESSURE: 3063 -4390.86 -90.0702 -52.5675 -90.0702 -4402.26 -4.76143 -52.5675 -4.76143 -4065.89 GPRESSURE: 3063 -4393.31 -87.4158 -54.8046 -91.1169 -4401.24 -6.59628 -54.1702 -3.9706 -4067.6 ENERGY: 3063 2596.6761 3614.0725 5554.3713 9.1031 -90993.8967 2364.9613 0.0000 0.0000 0.0000 -76854.7124 0.0000 -76854.7124 -76854.7124 0.0000 -4286.3377 -4287.3839 329585.6008 -4286.3377 -4287.3839 LINE MINIMIZER REDUCING GRADIENT FROM 3675.34 TO 3.67534 PRESSURE: 3064 -4386.94 -93.0527 -53.5457 -93.0527 -4400.69 -3.07087 -53.5457 -3.07087 -4064.22 GPRESSURE: 3064 -4393.17 -89.5225 -55.1606 -93.5237 -4403.68 -4.58246 -54.0947 -2.02084 -4069.06 ENERGY: 3064 2595.3042 3614.8582 5554.3119 9.0654 -90995.6084 2365.5319 0.0000 0.0000 0.0000 -76856.5368 0.0000 -76856.5368 -76856.5368 0.0000 -4283.9523 -4288.6353 329585.6008 -4283.9523 -4288.6353 PRESSURE: 3065 -4384.06 -96.0731 -54.59 -96.0731 -4399.91 -1.41495 -54.59 -1.41495 -4063.33 GPRESSURE: 3065 -4393.1 -91.7256 -55.5694 -96.025 -4405.98 -2.58513 -54.0891 -0.0860765 -4070.42 ENERGY: 3065 2594.9232 3615.9771 5554.2695 9.0401 -90997.3515 2366.2603 0.0000 0.0000 0.0000 -76856.8814 0.0000 -76856.8814 -76856.8814 0.0000 -4282.4336 -4289.8308 329585.6008 -4282.4336 -4289.8308 PRESSURE: 3066 -4381.04 -102.037 -56.5369 -102.037 -4401.05 1.7113 -56.5369 1.7113 -4064.3 GPRESSURE: 3066 -4392.82 -96.2202 -56.2399 -101.145 -4410.52 1.2731 -53.9656 3.66355 -4073.24 ENERGY: 3066 2597.1490 3619.2137 5554.2358 9.0270 -91001.0736 2368.2220 0.0000 0.0000 0.0000 -76853.2261 0.0000 -76853.2261 -76853.2261 0.0000 -4282.1323 -4292.1960 329585.6008 -4282.1323 -4292.1960 LINE MINIMIZER BRACKET: DX 0.000675224 0.00135045 DU -0.344517 3.65529 DUDX -1568.94 551.77 4847.81 PRESSURE: 3067 -4384.7 -95.3182 -54.2851 -95.3182 -4400.04 -1.84446 -54.2851 -1.84446 -4063.43 GPRESSURE: 3067 -4393.1 -91.1782 -55.4299 -95.4002 -4405.4 -3.10732 -54.0559 -0.590704 -4070.03 ENERGY: 3067 2594.9267 3615.6544 5554.2789 9.0454 -90996.8797 2366.0555 0.0000 0.0000 0.0000 -76856.9188 0.0000 -76856.9188 -76856.9188 0.0000 -4282.7264 -4289.5075 329585.6008 -4282.7264 -4289.5075 LINE MINIMIZER BRACKET: DX 0.000499814 0.000175409 DU -0.381909 0.0373924 DUDX -1568.94 -0.717001 551.77 LINE MINIMIZER REDUCING GRADIENT FROM 3774.1 TO 3.7741 PRESSURE: 3068 -4390.26 -92.4867 -54.9138 -92.4867 -4402.78 -3.16443 -54.9138 -3.16443 -4066.55 GPRESSURE: 3068 -4395.01 -89.1404 -56.1442 -92.5494 -4407.89 -4.95471 -54.1369 -2.47923 -4069.88 ENERGY: 3068 2594.8035 3615.9039 5554.2028 9.0228 -90999.1819 2366.6242 0.0000 0.0000 0.0000 -76858.6247 0.0000 -76858.6247 -76858.6247 0.0000 -4286.5291 -4290.9248 329585.6008 -4286.5291 -4290.9248 PRESSURE: 3069 -4396.87 -89.6747 -55.4498 -89.6747 -4406.53 -4.5618 -55.4498 -4.5618 -4070.6 GPRESSURE: 3069 -4397 -87.1751 -56.773 -89.7735 -4410.42 -6.87709 -54.1405 -4.43654 -4069.75 ENERGY: 3069 2595.7626 3616.5133 5554.1463 9.0209 -91001.5933 2367.3617 0.0000 0.0000 0.0000 -76858.7886 0.0000 -76858.7886 -76858.7886 0.0000 -4291.3322 -4292.3905 329585.6008 -4291.3322 -4292.3905 PRESSURE: 3070 -4413.31 -84.0462 -56.4364 -84.0462 -4416.86 -7.19391 -56.4364 -7.19391 -4081.46 GPRESSURE: 3070 -4401.23 -83.3679 -57.9575 -84.3832 -4415.44 -10.5629 -54.1176 -8.15895 -4069.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 2600.9395 3618.8118 5554.0928 9.0806 -91006.7160 2369.3752 0.0000 0.0000 0.0000 -76854.4161 0.0000 -76854.4161 -76854.4161 0.0000 -4303.8768 -4295.4007 329585.6008 -4303.8768 -4295.4007 LINE MINIMIZER BRACKET: DX 0.000663658 0.00132732 DU -0.16384 4.37246 DUDX -1420 947.813 5738.92 PRESSURE: 3071 -4394.15 -90.7924 -55.2325 -90.7924 -4404.94 -3.98044 -55.2325 -3.98044 -4068.85 GPRESSURE: 3071 -4396.23 -87.9511 -56.5198 -90.8713 -4409.43 -6.08711 -54.134 -3.63179 -4069.77 ENERGY: 3071 2595.2525 3616.2285 5554.1664 9.0191 -91000.6316 2367.0485 0.0000 0.0000 0.0000 -76858.9167 0.0000 -76858.9167 -76858.9167 0.0000 -4289.3171 -4291.8123 329585.6008 -4289.3171 -4291.8123 LINE MINIMIZER BRACKET: DX 0.000400399 0.000263259 DU -0.291979 0.128138 DUDX -1420 6.5458 947.813 PRESSURE: 3072 -4393.74 -90.9578 -55.2027 -90.9578 -4404.7 -3.87749 -55.2027 -3.87749 -4068.63 GPRESSURE: 3072 -4396.1 -88.0655 -56.483 -91.0344 -4409.27 -5.95294 -54.1373 -3.49559 -4069.8 ENERGY: 3072 2595.1898 3616.1901 5554.1697 9.0191 -91000.4843 2367.0032 0.0000 0.0000 0.0000 -76858.9123 0.0000 -76858.9123 -76858.9123 0.0000 -4289.0213 -4291.7214 329585.6008 -4289.0213 -4291.7214 LINE MINIMIZER BRACKET: DX 4.00399e-05 0.000263259 DU -0.00437286 0.128138 DUDX -136.342 6.5458 947.813 PRESSURE: 3073 -4394.11 -90.8128 -55.231 -90.8128 -4404.91 -3.96708 -55.231 -3.96708 -4068.82 GPRESSURE: 3073 -4396.21 -87.966 -56.5174 -90.8917 -4409.41 -6.07077 -54.1358 -3.61554 -4069.76 ENERGY: 3073 2595.2460 3616.2246 5554.1667 9.0191 -91000.6106 2367.0439 0.0000 0.0000 0.0000 -76858.9103 0.0000 -76858.9103 -76858.9103 0.0000 -4289.2800 -4291.7960 329585.6008 -4289.2800 -4291.7960 LINE MINIMIZER BRACKET: DX 4.00399e-06 0.000263259 DU -0.00640986 0.128138 DUDX -7.73118 6.5458 947.813 PRESSURE: 3074 -4394.15 -90.7941 -55.2321 -90.7941 -4404.94 -3.97963 -55.2321 -3.97963 -4068.85 GPRESSURE: 3074 -4396.23 -87.9522 -56.5194 -90.8729 -4409.43 -6.08595 -54.134 -3.63065 -4069.77 ENERGY: 3074 2595.2518 3616.2281 5554.1664 9.0191 -91000.6302 2367.0480 0.0000 0.0000 0.0000 -76858.9168 0.0000 -76858.9168 -76858.9168 0.0000 -4289.3141 -4291.8114 329585.6008 -4289.3141 -4291.8114 LINE MINIMIZER BRACKET: DX 3.60359e-06 4.00399e-07 DU -0.0064953 8.54415e-05 DUDX -7.73118 5.11667 6.5458 PRESSURE: 3075 -4394.15 -90.7958 -55.2319 -90.7958 -4404.94 -3.97894 -55.2319 -3.97894 -4068.85 GPRESSURE: 3075 -4396.23 -87.9535 -56.519 -90.8746 -4409.43 -6.08498 -54.134 -3.62967 -4069.77 ENERGY: 3075 2595.2513 3616.2277 5554.1664 9.0191 -91000.6290 2367.0476 0.0000 0.0000 0.0000 -76858.9169 0.0000 -76858.9169 -76858.9169 0.0000 -4289.3116 -4291.8108 329585.6008 -4289.3116 -4291.8108 LINE MINIMIZER BRACKET: DX 3.24323e-06 3.60359e-07 DU -0.0065899 9.45926e-05 DUDX -7.73118 3.8307 5.11667 PRESSURE: 3076 -4394.14 -90.7971 -55.2332 -90.7971 -4404.94 -3.9783 -55.2332 -3.9783 -4068.84 GPRESSURE: 3076 -4396.23 -87.9544 -56.5203 -90.876 -4409.43 -6.08408 -54.1356 -3.62904 -4069.77 ENERGY: 3076 2595.2507 3616.2274 5554.1664 9.0191 -91000.6267 2367.0472 0.0000 0.0000 0.0000 -76858.9158 0.0000 -76858.9158 -76858.9158 0.0000 -4289.3079 -4291.8087 329585.6008 -4289.3079 -4291.8087 LINE MINIMIZER BRACKET: DX 3.24323e-07 3.60359e-07 DU -0.00111836 9.45926e-05 DUDX 2.6805 3.8307 5.11667 PRESSURE: 3077 -4394.15 -90.7958 -55.2319 -90.7958 -4404.94 -3.97894 -55.2319 -3.97894 -4068.85 GPRESSURE: 3077 -4396.23 -87.9535 -56.519 -90.8746 -4409.43 -6.08498 -54.134 -3.62967 -4069.77 ENERGY: 3077 2595.2513 3616.2277 5554.1664 9.0191 -91000.6290 2367.0476 0.0000 0.0000 0.0000 -76858.9169 0.0000 -76858.9169 -76858.9169 0.0000 -4289.3116 -4291.8108 329585.6008 -4289.3116 -4291.8108 LINE MINIMIZER REDUCING GRADIENT FROM 3847.45 TO 3.84745 PRESSURE: 3078 -4396.31 -90.7651 -55.901 -90.7651 -4408.14 -5.49419 -55.901 -5.49419 -4065.09 GPRESSURE: 3078 -4394.14 -88.2483 -57.2414 -90.683 -4408.01 -7.87087 -54.7735 -5.646 -4062.96 ENERGY: 3078 2596.1837 3615.5370 5554.0967 9.0369 -91003.1361 2367.6888 0.0000 0.0000 0.0000 -76860.5931 0.0000 -76860.5931 -76860.5931 0.0000 -4289.8476 -4288.3699 329585.6008 -4289.8476 -4288.3699 PRESSURE: 3079 -4399.56 -90.733 -56.5352 -90.733 -4412.41 -6.983 -56.5352 -6.983 -4062.27 GPRESSURE: 3079 -4392.12 -88.5986 -57.9307 -90.5581 -4406.67 -9.6053 -55.3905 -7.61685 -4056.13 ENERGY: 3079 2598.2906 3615.2075 5554.0513 9.0927 -91005.7384 2368.4998 0.0000 0.0000 0.0000 -76860.5965 0.0000 -76860.5965 -76860.5965 0.0000 -4291.4142 -4284.9725 329585.6008 -4291.4142 -4284.9725 PRESSURE: 3080 -4408.8 -90.6795 -57.817 -90.6795 -4423.61 -9.95872 -57.817 -9.95872 -4059.61 GPRESSURE: 3080 -4387.8 -89.4934 -59.3283 -90.5174 -4403.71 -13.0105 -56.6834 -11.488 -4042.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 2606.0293 3615.6319 5554.0334 9.3172 -91010.9977 2370.6645 0.0000 0.0000 0.0000 -76855.3214 0.0000 -76855.3214 -76855.3214 0.0000 -4297.3388 -4278.0285 329585.6008 -4297.3388 -4278.0285 LINE MINIMIZER BRACKET: DX 0.000648914 0.00129783 DU -0.00338148 5.27509 DUDX -1255.4 1345.89 6592.76 PRESSURE: 3081 -4397.83 -90.7464 -56.2186 -90.7464 -4410.2 -6.25878 -56.2186 -6.25878 -4063.5 GPRESSURE: 3081 -4393.14 -88.4148 -57.5877 -90.6088 -4407.38 -8.76148 -55.079 -6.65634 -4059.48 ENERGY: 3081 2597.0944 3615.3265 5554.0709 9.0602 -91004.4338 2368.0741 0.0000 0.0000 0.0000 -76860.8077 0.0000 -76860.8077 -76860.8077 0.0000 -4290.5096 -4286.6641 329585.6008 -4290.5096 -4286.6641 LINE MINIMIZER BRACKET: DX 0.000325708 0.000323206 DU -0.214629 0.211248 DUDX -1255.4 48.8186 1345.89 PRESSURE: 3082 -4397.65 -90.7467 -56.1855 -90.7467 -4409.98 -6.1791 -56.1855 -6.1791 -4063.64 GPRESSURE: 3082 -4393.23 -88.3955 -57.5516 -90.6138 -4407.44 -8.66949 -55.0471 -6.55262 -4059.82 ENERGY: 3082 2596.9900 3615.3434 5554.0732 9.0574 -91004.2966 2368.0337 0.0000 0.0000 0.0000 -76860.7988 0.0000 -76860.7988 -76860.7988 0.0000 -4290.4243 -4286.8267 329585.6008 -4290.4243 -4286.8267 LINE MINIMIZER BRACKET: DX 3.25708e-05 0.000323206 DU -0.00888117 0.211248 DUDX -81.7264 48.8186 1345.89 PRESSURE: 3083 -4397.81 -90.7433 -56.2147 -90.7433 -4410.18 -6.25269 -56.2147 -6.25269 -4063.52 GPRESSURE: 3083 -4393.15 -88.4097 -57.5832 -90.6059 -4407.38 -8.754 -55.0753 -6.64786 -4059.51 ENERGY: 3083 2597.0839 3615.3281 5554.0711 9.0599 -91004.4208 2368.0701 0.0000 0.0000 0.0000 -76860.8078 0.0000 -76860.8078 -76860.8078 0.0000 -4290.5018 -4286.6810 329585.6008 -4290.5018 -4286.6810 LINE MINIMIZER BRACKET: DX 2.93138e-05 3.25708e-06 DU -0.00891133 3.0154e-05 DUDX -81.7264 35.7705 48.8186 PRESSURE: 3084 -4397.8 -90.7452 -56.2114 -90.7452 -4410.16 -6.24477 -56.2114 -6.24477 -4063.53 GPRESSURE: 3084 -4393.16 -88.4099 -57.5795 -90.6085 -4407.39 -8.74471 -55.0718 -6.6376 -4059.55 ENERGY: 3084 2597.0744 3615.3296 5554.0713 9.0596 -91004.4113 2368.0664 0.0000 0.0000 0.0000 -76860.8099 0.0000 -76860.8099 -76860.8099 0.0000 -4290.4974 -4286.6991 329585.6008 -4290.4974 -4286.6991 LINE MINIMIZER BRACKET: DX 2.63824e-05 2.93138e-06 DU -0.011064 0.00215267 DUDX -81.7264 24.0123 35.7705 PRESSURE: 3085 -4397.79 -90.7465 -56.2078 -90.7465 -4410.14 -6.23661 -56.2078 -6.23661 -4063.55 GPRESSURE: 3085 -4393.17 -88.41 -57.5759 -90.6105 -4407.4 -8.73542 -55.0684 -6.62764 -4059.58 ENERGY: 3085 2597.0658 3615.3310 5554.0715 9.0594 -91004.4023 2368.0631 0.0000 0.0000 0.0000 -76860.8115 0.0000 -76860.8115 -76860.8115 0.0000 -4290.4930 -4286.7150 329585.6008 -4290.4930 -4286.7150 LINE MINIMIZER BRACKET: DX 2.37441e-05 2.63824e-06 DU -0.012614 0.00154997 DUDX -81.7264 13.4467 24.0123 PRESSURE: 3086 -4397.77 -90.7471 -56.2058 -90.7471 -4410.13 -6.22472 -56.2058 -6.22472 -4063.56 GPRESSURE: 3086 -4393.17 -88.4087 -57.5739 -90.6115 -4407.4 -8.72238 -55.0661 -6.61415 -4059.6 ENERGY: 3086 2597.0582 3615.3322 5554.0716 9.0592 -91004.3904 2368.0602 0.0000 0.0000 0.0000 -76860.8090 0.0000 -76860.8090 -76860.8090 0.0000 -4290.4845 -4286.7246 329585.6008 -4290.4845 -4286.7246 LINE MINIMIZER BRACKET: DX 2.37441e-06 2.63824e-06 DU -0.00248409 0.00154997 DUDX 3.90216 13.4467 24.0123 PRESSURE: 3087 -4397.79 -90.7465 -56.2078 -90.7465 -4410.14 -6.23661 -56.2078 -6.23661 -4063.55 GPRESSURE: 3087 -4393.17 -88.41 -57.5759 -90.6105 -4407.4 -8.73542 -55.0684 -6.62764 -4059.58 ENERGY: 3087 2597.0658 3615.3310 5554.0715 9.0594 -91004.4023 2368.0631 0.0000 0.0000 0.0000 -76860.8115 0.0000 -76860.8115 -76860.8115 0.0000 -4290.4930 -4286.7150 329585.6008 -4290.4930 -4286.7150 LINE MINIMIZER REDUCING GRADIENT FROM 3488.67 TO 3.48867 PRESSURE: 3088 -4396.92 -92.7372 -55.1671 -92.7372 -4413.72 -5.03596 -55.1671 -5.03596 -4066.26 GPRESSURE: 3088 -4392.97 -90.6574 -56.2092 -92.3085 -4407.76 -7.17548 -53.9251 -5.42792 -4059.82 ENERGY: 3088 2597.3030 3614.0577 5554.0321 9.1101 -91005.8262 2368.9253 0.0000 0.0000 0.0000 -76862.3981 0.0000 -76862.3981 -76862.3981 0.0000 -4292.2984 -4286.8510 329585.6008 -4292.2984 -4286.8510 PRESSURE: 3089 -4396.95 -94.6833 -54.0942 -94.6833 -4418.24 -3.86322 -54.0942 -3.86322 -4069.78 GPRESSURE: 3089 -4392.73 -92.9115 -54.8186 -94.0144 -4408.16 -5.62808 -52.7631 -4.23578 -4059.99 ENERGY: 3089 2598.5832 3613.0857 5554.0083 9.1772 -91007.2827 2369.9368 0.0000 0.0000 0.0000 -76862.4914 0.0000 -76862.4914 -76862.4914 0.0000 -4294.9897 -4286.9614 329585.6008 -4294.9897 -4286.9614 PRESSURE: 3090 -4399.93 -98.4589 -51.8331 -98.4589 -4430.08 -1.60841 -51.8331 -1.60841 -4079.48 GPRESSURE: 3090 -4392.31 -97.4419 -51.9535 -97.4751 -4409.05 -2.56281 -50.3967 -1.88786 -4060.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 2604.2827 3612.0454 5554.0078 9.3605 -91010.4300 2372.4366 0.0000 0.0000 0.0000 -76858.2970 0.0000 -76858.2970 -76858.2970 0.0000 -4303.1659 -4287.2277 329585.6008 -4303.1659 -4287.2277 LINE MINIMIZER BRACKET: DX 0.00067181 0.00134362 DU -0.0933725 4.19441 DUDX -1325.03 849.827 5248.9 PRESSURE: 3091 -4396.74 -93.8627 -54.5503 -93.8627 -4416.12 -4.35464 -54.5503 -4.35464 -4068.11 GPRESSURE: 3091 -4392.76 -91.9526 -55.4105 -93.2874 -4407.93 -6.2817 -53.2531 -4.735 -4059.87 ENERGY: 3091 2597.9052 3613.4665 5554.0166 9.1463 -91006.5940 2369.4834 0.0000 0.0000 0.0000 -76862.5760 0.0000 -76862.5760 -76862.5760 0.0000 -4293.6560 -4286.8493 329585.6008 -4293.6560 -4286.8493 LINE MINIMIZER BRACKET: DX 0.000383119 0.00028869 DU -0.17794 0.0845679 DUDX -1325.03 -86.5059 849.827 PRESSURE: 3092 -4396.76 -93.9445 -54.507 -93.9445 -4416.34 -4.2908 -54.507 -4.2908 -4068.27 GPRESSURE: 3092 -4392.76 -92.0496 -55.3513 -93.3589 -4407.94 -6.20008 -53.206 -4.66966 -4059.86 ENERGY: 3092 2597.9727 3613.4203 5554.0155 9.1497 -91006.6637 2369.5337 0.0000 0.0000 0.0000 -76862.5718 0.0000 -76862.5718 -76862.5718 0.0000 -4293.7899 -4286.8527 329585.6008 -4293.7899 -4286.8527 LINE MINIMIZER BRACKET: DX 0.000383119 3.29081e-05 DU -0.17794 0.00419498 DUDX -1325.03 -86.5059 20.1559 PRESSURE: 3093 -4396.74 -93.8761 -54.5471 -93.8761 -4416.17 -4.34168 -54.5471 -4.34168 -4068.14 GPRESSURE: 3093 -4392.76 -91.9688 -55.4038 -93.2985 -4407.93 -6.26494 -53.2492 -4.72208 -4059.86 ENERGY: 3093 2597.9187 3613.4571 5554.0164 9.1470 -91006.6083 2369.4935 0.0000 0.0000 0.0000 -76862.5756 0.0000 -76862.5756 -76862.5756 0.0000 -4293.6831 -4286.8504 329585.6008 -4293.6831 -4286.8504 LINE MINIMIZER BRACKET: DX 0.000383119 6.65184e-06 DU -0.17794 0.000400354 DUDX -1325.03 -86.5059 -64.9384 PRESSURE: 3094 -4396.74 -93.8627 -54.5503 -93.8627 -4416.12 -4.35464 -54.5503 -4.35464 -4068.11 GPRESSURE: 3094 -4392.76 -91.9526 -55.4105 -93.2874 -4407.93 -6.2817 -53.2531 -4.735 -4059.87 ENERGY: 3094 2597.9052 3613.4665 5554.0166 9.1463 -91006.5940 2369.4834 0.0000 0.0000 0.0000 -76862.5760 0.0000 -76862.5760 -76862.5760 0.0000 -4293.6560 -4286.8493 329585.6008 -4293.6560 -4286.8493 LINE MINIMIZER REDUCING GRADIENT FROM 3364.76 TO 3.36476 PRESSURE: 3095 -4392.38 -89.9883 -53.8026 -89.9883 -4409.98 -5.63066 -53.8026 -5.63066 -4069.77 GPRESSURE: 3095 -4389.93 -89.3565 -53.9677 -90.278 -4403.92 -6.8359 -52.1412 -6.38961 -4061.82 ENERGY: 3095 2597.8190 3611.8911 5554.0103 9.1258 -91007.4594 2370.3324 0.0000 0.0000 0.0000 -76864.2808 0.0000 -76864.2808 -76864.2808 0.0000 -4290.7095 -4285.2243 329585.6008 -4290.7095 -4285.2243 PRESSURE: 3096 -4388.74 -86.0677 -53.0547 -86.0677 -4404.63 -6.8626 -53.0547 -6.8626 -4072.12 GPRESSURE: 3096 -4386.94 -86.7525 -52.5468 -87.2693 -4399.86 -7.33216 -51.0587 -7.98417 -4063.62 ENERGY: 3096 2598.5403 3610.6378 5554.0208 9.1250 -91008.2690 2371.3180 0.0000 0.0000 0.0000 -76864.6271 0.0000 -76864.6271 -76864.6271 0.0000 -4288.4925 -4283.4726 329585.6008 -4288.4925 -4283.4726 PRESSURE: 3097 -4384.56 -78.1899 -51.2635 -78.1899 -4396.42 -9.41201 -51.2635 -9.41201 -4079.27 GPRESSURE: 3097 -4381.36 -81.6397 -49.4781 -81.3761 -4391.78 -8.35835 -48.7039 -11.1984 -4067.11 ENERGY: 3097 2602.4225 3609.0969 5554.0926 9.1827 -91010.1643 2373.7239 0.0000 0.0000 0.0000 -76861.6458 0.0000 -76861.6458 -76861.6458 0.0000 -4286.7475 -4280.0853 329585.6008 -4286.7475 -4280.0853 LINE MINIMIZER BRACKET: DX 0.000681886 0.00136377 DU -0.346262 2.98131 DUDX -1550.66 277.185 3984.1 PRESSURE: 3098 -4389.3 -86.7582 -53.1816 -86.7582 -4405.54 -6.65773 -53.1816 -6.65773 -4071.64 GPRESSURE: 3098 -4387.46 -87.2058 -52.7888 -87.7967 -4400.61 -7.25768 -51.2421 -7.71737 -4063.3 ENERGY: 3098 2598.3540 3610.8356 5554.0178 9.1237 -91008.1275 2371.1338 0.0000 0.0000 0.0000 -76864.6625 0.0000 -76864.6625 -76864.6625 0.0000 -4288.8281 -4283.7885 329585.6008 -4288.8281 -4283.7885 LINE MINIMIZER BRACKET: DX 0.000561497 0.00012039 DU -0.3817 0.0354383 DUDX -1550.66 -46.6819 277.185 PRESSURE: 3099 -4389.24 -86.687 -53.1625 -86.687 -4405.45 -6.68482 -53.1625 -6.68482 -4071.69 GPRESSURE: 3099 -4387.4 -87.1586 -52.7583 -87.7417 -4400.54 -7.27157 -51.2169 -7.75113 -4063.33 ENERGY: 3099 2598.3715 3610.8154 5554.0180 9.1238 -91008.1421 2371.1521 0.0000 0.0000 0.0000 -76864.6612 0.0000 -76864.6612 -76864.6612 0.0000 -4288.7939 -4283.7573 329585.6008 -4288.7939 -4283.7573 LINE MINIMIZER BRACKET: DX 0.000561497 1.2039e-05 DU -0.3817 0.00130773 DUDX -1550.66 -46.6819 -14.3231 PRESSURE: 3100 -4389.3 -86.7582 -53.1816 -86.7582 -4405.54 -6.65773 -53.1816 -6.65773 -4071.64 GPRESSURE: 3100 -4387.46 -87.2058 -52.7888 -87.7967 -4400.61 -7.25768 -51.2421 -7.71737 -4063.3 TIMING: 3100 CPU: 1226.69, 0.381266/step Wall: 1226.69, 0.381266/step, 0.0953166 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100 2598.3540 3610.8356 5554.0178 9.1237 -91008.1275 2371.1338 0.0000 0.0000 0.0000 -76864.6625 0.0000 -76864.6625 -76864.6625 0.0000 -4288.8281 -4283.7885 329585.6008 -4288.8281 -4283.7885 LINE MINIMIZER REDUCING GRADIENT FROM 3322.77 TO 3.32277 PRESSURE: 3101 -4389.2 -90.7978 -54.9855 -90.7978 -4404.47 -7.21791 -54.9855 -7.21791 -4063.15 GPRESSURE: 3101 -4387.03 -91.4633 -54.177 -92.4029 -4402.19 -7.26087 -52.8429 -9.32093 -4058.44 ENERGY: 3101 2598.8316 3609.5243 5554.0258 9.0944 -91010.0768 2372.4738 0.0000 0.0000 0.0000 -76866.1269 0.0000 -76866.1269 -76866.1269 0.0000 -4285.6064 -4282.5528 329585.6008 -4285.6064 -4282.5528 PRESSURE: 3102 -4389.99 -94.8471 -56.703 -94.8471 -4404.37 -7.79768 -56.703 -7.79768 -4055.51 GPRESSURE: 3102 -4386.61 -95.7761 -55.4906 -97.0814 -4403.9 -7.26248 -54.3869 -10.9207 -4053.61 ENERGY: 3102 2600.2534 3608.5588 5554.0598 9.1026 -91012.0975 2373.9476 0.0000 0.0000 0.0000 -76866.1753 0.0000 -76866.1753 -76866.1753 0.0000 -4283.2929 -4281.3751 329585.6008 -4283.2929 -4281.3751 PRESSURE: 3103 -4394.26 -102.895 -60.0248 -102.895 -4406.92 -8.89265 -60.0248 -8.89265 -4043 GPRESSURE: 3103 -4385.82 -104.49 -58.0588 -106.553 -4407.61 -7.15662 -57.4563 -14.0134 -4044.15 ENERGY: 3103 2605.9388 3607.6647 5554.2045 9.2296 -91016.3694 2377.3190 0.0000 0.0000 0.0000 -76862.0127 0.0000 -76862.0127 -76862.0127 0.0000 -4281.3937 -4279.1950 329585.6008 -4281.3937 -4279.1950 LINE MINIMIZER BRACKET: DX 0.000671963 0.00134393 DU -0.0484143 4.16253 DUDX -1194.29 943.234 5257.12 PRESSURE: 3104 -4389.51 -92.9926 -55.9135 -92.9926 -4404.31 -7.49878 -55.9135 -7.49878 -4058.99 GPRESSURE: 3104 -4386.8 -93.7904 -54.8859 -94.9286 -4403.09 -7.2355 -53.6716 -10.1509 -4055.89 ENERGY: 3104 2599.4754 3608.9643 5554.0408 9.0942 -91011.1623 2373.2460 0.0000 0.0000 0.0000 -76866.3415 0.0000 -76866.3415 -76866.3415 0.0000 -4284.2693 -4281.9296 329585.6008 -4284.2693 -4281.9296 LINE MINIMIZER BRACKET: DX 0.000359824 0.000312139 DU -0.214662 0.166247 DUDX -1194.29 -51.013 943.234 PRESSURE: 3105 -4389.53 -93.1788 -55.9988 -93.1788 -4404.29 -7.53398 -55.9988 -7.53398 -4058.62 GPRESSURE: 3105 -4386.76 -93.989 -54.9529 -95.1436 -4403.16 -7.24276 -53.7495 -10.2335 -4055.66 ENERGY: 3105 2599.5440 3608.9204 5554.0425 9.0947 -91011.2440 2373.3148 0.0000 0.0000 0.0000 -76866.3276 0.0000 -76866.3276 -76866.3276 0.0000 -4284.1498 -4281.8602 329585.6008 -4284.1498 -4281.8602 LINE MINIMIZER BRACKET: DX 0.000359824 3.12139e-05 DU -0.214662 0.0138774 DUDX -1194.29 -51.013 48.3123 PRESSURE: 3106 -4389.51 -93.0107 -55.9226 -93.0107 -4404.31 -7.50502 -55.9226 -7.50502 -4058.96 GPRESSURE: 3106 -4386.79 -93.81 -54.8934 -94.9495 -4403.1 -7.23917 -53.6796 -10.162 -4055.87 ENERGY: 3106 2599.4822 3608.9599 5554.0410 9.0942 -91011.1713 2373.2529 0.0000 0.0000 0.0000 -76866.3412 0.0000 -76866.3412 -76866.3412 0.0000 -4284.2583 -4281.9237 329585.6008 -4284.2583 -4281.9237 LINE MINIMIZER BRACKET: DX 0.000359824 3.12139e-06 DU -0.214662 0.000336819 DUDX -1194.29 -51.013 -41.0841 PRESSURE: 3107 -4389.51 -92.9926 -55.9135 -92.9926 -4404.31 -7.49878 -55.9135 -7.49878 -4058.99 GPRESSURE: 3107 -4386.8 -93.7904 -54.8859 -94.9286 -4403.09 -7.2355 -53.6716 -10.1509 -4055.89 ENERGY: 3107 2599.4754 3608.9643 5554.0408 9.0942 -91011.1623 2373.2460 0.0000 0.0000 0.0000 -76866.3415 0.0000 -76866.3415 -76866.3415 0.0000 -4284.2693 -4281.9296 329585.6008 -4284.2693 -4281.9296 LINE MINIMIZER REDUCING GRADIENT FROM 3247.36 TO 3.24736 PRESSURE: 3108 -4389 -94.2759 -56.104 -94.2759 -4405.34 -4.94368 -56.104 -4.94368 -4064.37 GPRESSURE: 3108 -4386.34 -94.3321 -55.5365 -95.4245 -4403.24 -5.1596 -54.4967 -8.40595 -4059.66 ENERGY: 3108 2599.3937 3608.8999 5554.0086 9.1300 -91013.8231 2374.6223 0.0000 0.0000 0.0000 -76867.7686 0.0000 -76867.7686 -76867.7686 0.0000 -4286.2332 -4283.0781 329585.6008 -4286.2332 -4283.0781 PRESSURE: 3109 -4389.45 -95.5567 -56.2804 -95.5567 -4407.24 -2.37591 -56.2804 -2.37591 -4070.72 GPRESSURE: 3109 -4385.98 -94.9067 -56.1855 -95.9635 -4403.46 -3.05394 -55.3243 -6.63326 -4063.58 ENERGY: 3109 2600.3331 3609.1592 5553.9944 9.1865 -91016.5939 2376.1248 0.0000 0.0000 0.0000 -76867.7959 0.0000 -76867.7959 -76867.7959 0.0000 -4289.1391 -4284.3404 329585.6008 -4289.1391 -4284.3404 PRESSURE: 3110 -4392.87 -98.1301 -56.4581 -98.1301 -4413.46 2.75051 -56.4581 2.75051 -4086.07 GPRESSURE: 3110 -4385.16 -96.1889 -57.3654 -97.2064 -4403.91 1.19637 -56.9159 -3.04313 -4071.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 2605.2806 3610.6496 5554.0198 9.3620 -91022.2118 2379.5270 0.0000 0.0000 0.0000 -76863.3728 0.0000 -76863.3728 -76863.3728 0.0000 -4297.4659 -4286.8858 329585.6008 -4297.4659 -4286.8858 LINE MINIMIZER BRACKET: DX 0.000670671 0.00134134 DU -0.027302 4.42308 DUDX -1073.85 1108.15 5507.49 PRESSURE: 3111 -4389.16 -94.9475 -56.1977 -94.9475 -4406.24 -3.59842 -56.1977 -3.59842 -4067.56 GPRESSURE: 3111 -4386.19 -94.6332 -55.8728 -95.7059 -4403.37 -4.0566 -54.9247 -7.47484 -4061.7 ENERGY: 3111 2599.7525 3608.9937 5553.9990 9.1566 -91015.2728 2375.3842 0.0000 0.0000 0.0000 -76867.9868 0.0000 -76867.9868 -76867.9868 0.0000 -4287.6542 -4283.7522 329585.6008 -4287.6542 -4283.7522 LINE MINIMIZER BRACKET: DX 0.000347218 0.000323453 DU -0.218217 0.190915 DUDX -1073.85 54.5728 1108.15 PRESSURE: 3112 -4389.11 -94.8766 -56.1819 -94.8766 -4406.12 -3.74243 -56.1819 -3.74243 -4067.22 GPRESSURE: 3112 -4386.18 -94.5978 -55.832 -95.6739 -4403.34 -4.17544 -54.8747 -7.578 -4061.48 ENERGY: 3112 2599.7043 3608.9805 5553.9997 9.1537 -91015.1105 2375.3065 0.0000 0.0000 0.0000 -76867.9658 0.0000 -76867.9658 -76867.9658 0.0000 -4287.4819 -4283.6651 329585.6008 -4287.4819 -4283.6651 LINE MINIMIZER BRACKET: DX 3.47218e-05 0.000323453 DU -0.0210002 0.190915 DUDX -58.3325 54.5728 1108.15 PRESSURE: 3113 -4389.16 -94.9433 -56.1967 -94.9433 -4406.23 -3.61608 -56.1967 -3.61608 -4067.53 GPRESSURE: 3113 -4386.19 -94.6326 -55.8695 -95.7057 -4403.37 -4.07136 -54.9202 -7.48819 -4061.68 ENERGY: 3113 2599.7476 3608.9924 5553.9990 9.1563 -91015.2598 2375.3764 0.0000 0.0000 0.0000 -76867.9881 0.0000 -76867.9881 -76867.9881 0.0000 -4287.6406 -4283.7473 329585.6008 -4287.6406 -4283.7473 LINE MINIMIZER BRACKET: DX 3.12496e-05 3.47218e-06 DU -0.0222889 0.00128867 DUDX -58.3325 43.294 54.5728 PRESSURE: 3114 -4389.15 -94.9373 -56.1938 -94.9373 -4406.22 -3.62711 -56.1938 -3.62711 -4067.5 GPRESSURE: 3114 -4386.19 -94.6298 -55.8642 -95.7029 -4403.37 -4.08039 -54.9142 -7.49561 -4061.66 ENERGY: 3114 2599.7432 3608.9911 5553.9991 9.1561 -91015.2441 2375.3694 0.0000 0.0000 0.0000 -76867.9852 0.0000 -76867.9852 -76867.9852 0.0000 -4287.6237 -4283.7381 329585.6008 -4287.6237 -4283.7381 LINE MINIMIZER BRACKET: DX 3.12496e-06 3.47218e-06 DU -0.00290946 0.00128867 DUDX 33.122 43.294 54.5728 PRESSURE: 3115 -4389.16 -94.9433 -56.1967 -94.9433 -4406.23 -3.61608 -56.1967 -3.61608 -4067.53 GPRESSURE: 3115 -4386.19 -94.6326 -55.8695 -95.7057 -4403.37 -4.07136 -54.9202 -7.48819 -4061.68 ENERGY: 3115 2599.7476 3608.9924 5553.9990 9.1563 -91015.2598 2375.3764 0.0000 0.0000 0.0000 -76867.9881 0.0000 -76867.9881 -76867.9881 0.0000 -4287.6406 -4283.7473 329585.6008 -4287.6406 -4283.7473 LINE MINIMIZER REDUCING GRADIENT FROM 3279.25 TO 3.27925 PRESSURE: 3116 -4386.37 -91.5879 -57.7829 -91.5879 -4404.51 -4.49008 -57.7829 -4.49008 -4065.21 GPRESSURE: 3116 -4384.38 -90.4741 -58.1719 -91.8225 -4399.96 -5.27072 -57.452 -7.6118 -4056.95 ENERGY: 3116 2599.2098 3609.8896 5553.9159 9.1633 -91017.9781 2376.2722 0.0000 0.0000 0.0000 -76869.5273 0.0000 -76869.5273 -76869.5273 0.0000 -4285.3647 -4280.4318 329585.6008 -4285.3647 -4280.4318 PRESSURE: 3117 -4384.56 -88.1917 -59.3367 -88.1917 -4403.6 -5.40543 -59.3367 -5.40543 -4063.73 GPRESSURE: 3117 -4382.67 -86.3147 -60.4563 -87.9558 -4396.55 -6.48822 -59.9785 -7.74845 -4052.2 ENERGY: 3117 2599.4476 3611.0626 5553.8500 9.1897 -91020.7602 2377.2976 0.0000 0.0000 0.0000 -76869.9127 0.0000 -76869.9127 -76869.9127 0.0000 -4283.9603 -4277.1380 329585.6008 -4283.9603 -4277.1380 PRESSURE: 3118 -4383.62 -81.3354 -62.353 -81.3354 -4404.3 -7.29268 -62.353 -7.29268 -4063.07 GPRESSURE: 3118 -4379.22 -78.0436 -64.9604 -80.2897 -4389.82 -8.92762 -65.0035 -8.01086 -4042.5 ENERGY: 3118 2602.2569 3614.2365 5553.7696 9.3006 -91026.4355 2379.7523 0.0000 0.0000 0.0000 -76867.1196 0.0000 -76867.1196 -76867.1196 0.0000 -4283.6625 -4270.5138 329585.6008 -4283.6625 -4270.5138 LINE MINIMIZER BRACKET: DX 0.000649264 0.00129853 DU -0.385451 2.79309 DUDX -1478.98 329.173 3980.56 PRESSURE: 3119 -4384.81 -88.8137 -59.0657 -88.8137 -4403.7 -5.22276 -59.0657 -5.22276 -4063.91 GPRESSURE: 3119 -4382.96 -87.0713 -60.0543 -88.6565 -4397.15 -6.25322 -59.5323 -7.70676 -4053.03 ENERGY: 3119 2599.3483 3610.8332 5553.8605 9.1835 -91020.2529 2377.1051 0.0000 0.0000 0.0000 -76869.9223 0.0000 -76869.9223 -76869.9223 0.0000 -4284.1395 -4277.7167 329585.6008 -4284.1395 -4277.7167 LINE MINIMIZER BRACKET: DX 0.00053347 0.000115794 DU -0.395074 0.00962254 DUDX -1478.98 5.96582 329.173 PRESSURE: 3120 -4384.94 -89.0893 -58.9337 -89.0893 -4403.74 -5.15836 -58.9337 -5.15836 -4064 GPRESSURE: 3120 -4383.12 -87.4086 -59.8613 -88.9713 -4397.42 -6.16381 -59.3185 -7.70698 -4053.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 2599.3109 3610.7304 5553.8655 9.1809 -91020.0163 2377.0178 0.0000 0.0000 0.0000 -76869.9108 0.0000 -76869.9108 -76869.9108 0.0000 -4284.2272 -4277.9796 329585.6008 -4284.2272 -4277.9796 LINE MINIMIZER BRACKET: DX 5.3347e-05 0.000115794 DU -0.0115879 0.00962254 DUDX -142.769 5.96582 329.173 PRESSURE: 3121 -4384.82 -88.8429 -59.0506 -88.8429 -4403.7 -5.21495 -59.0506 -5.21495 -4063.92 GPRESSURE: 3121 -4382.98 -87.1069 -60.0333 -88.6896 -4397.17 -6.24289 -59.5088 -7.70558 -4053.06 ENERGY: 3121 2599.3444 3610.8228 5553.8610 9.1833 -91020.2255 2377.0963 0.0000 0.0000 0.0000 -76869.9178 0.0000 -76869.9178 -76869.9178 0.0000 -4284.1438 -4277.7387 329585.6008 -4284.1438 -4277.7387 LINE MINIMIZER BRACKET: DX 5.3347e-06 0.000115794 DU -0.00451334 0.00962254 DUDX -8.92472 5.96582 329.173 PRESSURE: 3122 -4384.81 -88.8188 -59.0636 -88.8188 -4403.7 -5.21942 -59.0636 -5.21942 -4063.91 GPRESSURE: 3122 -4382.97 -87.0771 -60.0516 -88.6623 -4397.16 -6.24952 -59.5294 -7.70415 -4053.03 ENERGY: 3122 2599.3479 3610.8321 5553.8605 9.1835 -91020.2511 2377.1042 0.0000 0.0000 0.0000 -76869.9228 0.0000 -76869.9228 -76869.9228 0.0000 -4284.1410 -4277.7200 329585.6008 -4284.1410 -4277.7200 LINE MINIMIZER BRACKET: DX 4.80123e-06 5.3347e-07 DU -0.00499201 0.000478673 DUDX -8.92472 4.48299 5.96582 PRESSURE: 3123 -4384.81 -88.8213 -59.0624 -88.8213 -4403.7 -5.21875 -59.0624 -5.21875 -4063.91 GPRESSURE: 3123 -4382.97 -87.0801 -60.0499 -88.6651 -4397.16 -6.24864 -59.5275 -7.70404 -4053.04 ENERGY: 3123 2599.3476 3610.8312 5553.8606 9.1835 -91020.2490 2377.1034 0.0000 0.0000 0.0000 -76869.9228 0.0000 -76869.9228 -76869.9228 0.0000 -4284.1419 -4277.7225 329585.6008 -4284.1419 -4277.7225 LINE MINIMIZER BRACKET: DX 4.80123e-07 5.3347e-07 DU -2.28483e-05 0.000478673 DUDX 3.1438 4.48299 5.96582 PRESSURE: 3124 -4384.81 -88.8188 -59.0636 -88.8188 -4403.7 -5.21942 -59.0636 -5.21942 -4063.91 GPRESSURE: 3124 -4382.97 -87.0771 -60.0516 -88.6623 -4397.16 -6.24952 -59.5294 -7.70415 -4053.03 ENERGY: 3124 2599.3479 3610.8321 5553.8605 9.1835 -91020.2511 2377.1042 0.0000 0.0000 0.0000 -76869.9228 0.0000 -76869.9228 -76869.9228 0.0000 -4284.1410 -4277.7200 329585.6008 -4284.1410 -4277.7200 LINE MINIMIZER REDUCING GRADIENT FROM 3420.49 TO 3.42049 PRESSURE: 3125 -4383.94 -88.3915 -59.216 -88.3915 -4403.89 -7.44427 -59.216 -7.44427 -4053.7 GPRESSURE: 3125 -4382.81 -86.8104 -60.38 -88.7773 -4399.84 -7.81348 -60.097 -7.81101 -4046.09 ENERGY: 3125 2598.5011 3611.8354 5553.7803 9.1640 -91022.8323 2378.1370 0.0000 0.0000 0.0000 -76871.4145 0.0000 -76871.4145 -76871.4145 0.0000 -4280.5100 -4276.2461 329585.6008 -4280.5100 -4276.2461 PRESSURE: 3126 -4383.97 -87.9914 -59.3105 -87.9914 -4404.99 -9.72489 -59.3105 -9.72489 -4044.5 GPRESSURE: 3126 -4382.66 -86.6061 -60.6581 -88.9538 -4402.62 -9.41143 -60.6278 -7.9497 -4039.27 ENERGY: 3126 2598.5722 3613.1185 5553.7217 9.1730 -91025.4992 2379.2974 0.0000 0.0000 0.0000 -76871.6162 0.0000 -76871.6162 -76871.6162 0.0000 -4277.8183 -4274.8471 329585.6008 -4277.8183 -4274.8471 PRESSURE: 3127 -4386.79 -87.0369 -59.3879 -87.0369 -4409.61 -14.4258 -59.3879 -14.4258 -4028.61 GPRESSURE: 3127 -4382.46 -86.1476 -61.1421 -89.2823 -4408.13 -12.7004 -61.6455 -8.30002 -4025.46 ENERGY: 3127 2601.4821 3616.5251 5553.6699 9.2757 -91030.8802 2382.0132 0.0000 0.0000 0.0000 -76867.9141 0.0000 -76867.9141 -76867.9141 0.0000 -4275.0025 -4272.0187 329585.6008 -4275.0025 -4272.0187 LINE MINIMIZER BRACKET: DX 0.000632601 0.0012652 DU -0.20171 3.7021 DUDX -1318.7 793.064 5055.49 PRESSURE: 3128 -4383.84 -88.1431 -59.2972 -88.1431 -4404.54 -8.91137 -59.2972 -8.91137 -4047.65 GPRESSURE: 3128 -4382.69 -86.6857 -60.5761 -88.8927 -4401.67 -8.84409 -60.4549 -7.90171 -4041.67 ENERGY: 3128 2598.4414 3612.6288 5553.7401 9.1666 -91024.5446 2378.8688 0.0000 0.0000 0.0000 -76871.6989 0.0000 -76871.6989 -76871.6989 0.0000 -4278.6778 -4275.3435 329585.6008 -4278.6778 -4275.3435 LINE MINIMIZER BRACKET: DX 0.000407004 0.000225597 DU -0.284389 0.0826786 DUDX -1318.7 38.6087 793.064 PRESSURE: 3129 -4383.85 -88.1792 -59.306 -88.1792 -4404.46 -8.76477 -59.306 -8.76477 -4048.25 GPRESSURE: 3129 -4382.73 -86.7077 -60.5732 -88.8908 -4401.49 -8.74076 -60.4349 -7.89303 -4042.13 ENERGY: 3129 2598.4302 3612.5442 5553.7437 9.1658 -91024.3834 2378.7932 0.0000 0.0000 0.0000 -76871.7062 0.0000 -76871.7062 -76871.7062 0.0000 -4278.8572 -4275.4468 329585.6008 -4278.8572 -4275.4468 LINE MINIMIZER BRACKET: DX 0.000366304 4.07004e-05 DU -0.291703 0.00731402 DUDX -1318.7 -97.3691 38.6087 PRESSURE: 3130 -4383.84 -88.1754 -59.3087 -88.1754 -4404.47 -8.79347 -59.3087 -8.79347 -4048.14 GPRESSURE: 3130 -4382.71 -86.7063 -60.5783 -88.8935 -4401.51 -8.76181 -60.4425 -7.89778 -4042.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 2598.4319 3612.5590 5553.7431 9.1659 -91024.4055 2378.8065 0.0000 0.0000 0.0000 -76871.6991 0.0000 -76871.6991 -76871.6991 0.0000 -4278.8181 -4275.4213 329585.6008 -4278.8181 -4275.4213 LINE MINIMIZER BRACKET: DX 0.000366304 7.15147e-06 DU -0.291703 0.00717058 DUDX -1318.7 -97.3691 -73.4626 PRESSURE: 3131 -4383.85 -88.1792 -59.306 -88.1792 -4404.46 -8.76477 -59.306 -8.76477 -4048.25 GPRESSURE: 3131 -4382.73 -86.7077 -60.5732 -88.8908 -4401.49 -8.74076 -60.4349 -7.89303 -4042.13 ENERGY: 3131 2598.4302 3612.5442 5553.7437 9.1658 -91024.3834 2378.7932 0.0000 0.0000 0.0000 -76871.7062 0.0000 -76871.7062 -76871.7062 0.0000 -4278.8572 -4275.4468 329585.6008 -4278.8572 -4275.4468 LINE MINIMIZER REDUCING GRADIENT FROM 3430.41 TO 3.43041 PRESSURE: 3132 -4381.34 -88.6944 -60.196 -88.6944 -4401.01 -5.95599 -60.196 -5.95599 -4051.95 GPRESSURE: 3132 -4381.13 -87.4127 -60.6569 -88.8281 -4401.83 -6.32044 -60.7988 -3.97497 -4050.28 ENERGY: 3132 2597.5101 3613.3512 5553.6740 9.1543 -91026.9704 2380.0209 0.0000 0.0000 0.0000 -76873.2598 0.0000 -76873.2598 -76873.2598 0.0000 -4278.0987 -4277.7471 329585.6008 -4278.0987 -4277.7471 PRESSURE: 3133 -4379.64 -89.2659 -61.1372 -89.2659 -4398.34 -3.1829 -61.1372 -3.1829 -4056.52 GPRESSURE: 3133 -4379.49 -88.2095 -60.7952 -88.8627 -4402.17 -3.9153 -61.2314 -0.075627 -4058.44 ENERGY: 3133 2597.4527 3614.4354 5553.6211 9.1688 -91029.5652 2381.3689 0.0000 0.0000 0.0000 -76873.5184 0.0000 -76873.5184 -76873.5184 0.0000 -4278.1699 -4280.0340 329585.6008 -4278.1699 -4280.0340 PRESSURE: 3134 -4378.92 -90.1609 -62.7892 -90.1609 -4395.36 2.43556 -62.7892 2.43556 -4068.53 GPRESSURE: 3134 -4376.29 -89.6617 -60.883 -88.8233 -4402.83 1.00429 -61.9364 7.84845 -4074.98 ENERGY: 3134 2599.9333 3617.4366 5553.5662 9.2762 -91034.8960 2384.4354 0.0000 0.0000 0.0000 -76870.2482 0.0000 -76870.2482 -76870.2482 0.0000 -4280.9357 -4284.7003 329585.6008 -4280.9357 -4284.7003 LINE MINIMIZER BRACKET: DX 0.000633353 0.00126671 DU -0.25851 3.27012 DUDX -1434.44 568.49 4604.72 PRESSURE: 3135 -4380.03 -89.0759 -60.9049 -89.0759 -4399.01 -3.98484 -60.9049 -3.98484 -4055.13 GPRESSURE: 3135 -4379.95 -87.95 -60.7946 -88.8264 -4402.05 -4.6106 -61.1442 -1.20833 -4056.09 ENERGY: 3135 2597.3803 3614.0912 5553.6347 9.1619 -91028.8026 2380.9640 0.0000 0.0000 0.0000 -76873.5704 0.0000 -76873.5704 -76873.5704 0.0000 -4278.0561 -4279.3625 329585.6008 -4278.0561 -4279.3625 LINE MINIMIZER BRACKET: DX 0.000449022 0.000184331 DU -0.310559 0.0520487 DUDX -1434.44 -15.2668 568.49 PRESSURE: 3136 -4379.98 -89.1018 -60.9253 -89.1018 -4398.95 -3.90635 -60.9253 -3.90635 -4055.26 GPRESSURE: 3136 -4379.9 -87.9827 -60.7921 -88.8384 -4402.07 -4.54272 -61.1496 -1.09701 -4056.32 ENERGY: 3136 2597.3843 3614.1246 5553.6333 9.1625 -91028.8807 2381.0040 0.0000 0.0000 0.0000 -76873.5720 0.0000 -76873.5720 -76873.5720 0.0000 -4278.0664 -4279.4314 329585.6008 -4278.0664 -4279.4314 LINE MINIMIZER BRACKET: DX 1.84331e-05 0.000165898 DU -0.00160677 0.0536554 DUDX -15.2668 43.1059 568.49 PRESSURE: 3137 -4379.99 -89.0973 -60.923 -89.0973 -4398.97 -3.91758 -60.923 -3.91758 -4055.24 GPRESSURE: 3137 -4379.91 -87.9771 -60.7937 -88.836 -4402.07 -4.55237 -61.15 -1.11404 -4056.29 ENERGY: 3137 2597.3835 3614.1191 5553.6335 9.1624 -91028.8681 2380.9974 0.0000 0.0000 0.0000 -76873.5722 0.0000 -76873.5722 -76873.5722 0.0000 -4278.0651 -4279.4206 329585.6008 -4278.0651 -4279.4206 LINE MINIMIZER BRACKET: DX 1.53835e-05 3.04966e-06 DU -0.00180352 0.000196754 DUDX -15.2668 33.464 43.1059 PRESSURE: 3138 -4379.99 -89.0954 -60.9186 -89.0954 -4398.97 -3.92307 -60.9186 -3.92307 -4055.23 GPRESSURE: 3138 -4379.91 -87.9746 -60.7912 -88.8355 -4402.07 -4.55671 -61.1471 -1.12259 -4056.27 ENERGY: 3138 2597.3832 3614.1160 5553.6337 9.1623 -91028.8611 2380.9937 0.0000 0.0000 0.0000 -76873.5723 0.0000 -76873.5723 -76873.5723 0.0000 -4278.0643 -4279.4144 329585.6008 -4278.0643 -4279.4144 LINE MINIMIZER BRACKET: DX 1.36755e-05 1.70799e-06 DU -0.00191015 0.000106626 DUDX -15.2668 28.0569 33.464 PRESSURE: 3139 -4379.99 -89.0955 -60.9171 -89.0955 -4398.98 -3.92955 -60.9171 -3.92955 -4055.22 GPRESSURE: 3139 -4379.91 -87.9744 -60.7915 -88.8364 -4402.07 -4.56254 -61.1467 -1.13157 -4056.25 ENERGY: 3139 2597.3829 3614.1135 5553.6338 9.1623 -91028.8559 2380.9907 0.0000 0.0000 0.0000 -76873.5728 0.0000 -76873.5728 -76873.5728 0.0000 -4278.0643 -4279.4100 329585.6008 -4278.0643 -4279.4100 LINE MINIMIZER BRACKET: DX 1.2308e-05 1.36755e-06 DU -0.00235407 0.000443923 DUDX -15.2668 23.7218 28.0569 PRESSURE: 3140 -4379.99 -89.0956 -60.9155 -89.0956 -4398.98 -3.93717 -60.9155 -3.93717 -4055.21 GPRESSURE: 3140 -4379.91 -87.9741 -60.7915 -88.8374 -4402.07 -4.56934 -61.1462 -1.14118 -4056.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 2597.3826 3614.1113 5553.6339 9.1622 -91028.8505 2380.9881 0.0000 0.0000 0.0000 -76873.5725 0.0000 -76873.5725 -76873.5725 0.0000 -4278.0633 -4279.4051 329585.6008 -4278.0633 -4279.4051 LINE MINIMIZER BRACKET: DX 1.2308e-06 1.36755e-06 DU -0.000245417 0.000443923 DUDX 19.8251 23.7218 28.0569 PRESSURE: 3141 -4379.99 -89.0955 -60.9171 -89.0955 -4398.98 -3.92955 -60.9171 -3.92955 -4055.22 GPRESSURE: 3141 -4379.91 -87.9744 -60.7915 -88.8364 -4402.07 -4.56254 -61.1467 -1.13157 -4056.25 ENERGY: 3141 2597.3829 3614.1135 5553.6338 9.1623 -91028.8559 2380.9907 0.0000 0.0000 0.0000 -76873.5728 0.0000 -76873.5728 -76873.5728 0.0000 -4278.0643 -4279.4100 329585.6008 -4278.0643 -4279.4100 LINE MINIMIZER REDUCING GRADIENT FROM 3422.1 TO 3.4221 PRESSURE: 3142 -4381.74 -90.1401 -62.0434 -90.1401 -4397.7 -3.08414 -62.0434 -3.08414 -4046.76 GPRESSURE: 3142 -4382.91 -87.9042 -60.9267 -87.8575 -4401.09 -5.18453 -61.5215 -1.11296 -4050.31 ENERGY: 3142 2597.2216 3614.4529 5553.6111 9.1374 -91031.4320 2381.8694 0.0000 0.0000 0.0000 -76875.1396 0.0000 -76875.1396 -76875.1396 0.0000 -4275.4004 -4278.1027 329585.6008 -4275.4004 -4278.1027 PRESSURE: 3143 -4384.24 -91.2141 -63.2657 -91.2141 -4397.21 -2.24598 -63.2657 -2.24598 -4039.26 GPRESSURE: 3143 -4385.78 -87.9064 -61.1619 -86.9548 -4400.08 -5.80917 -62.0108 -1.09702 -4044.47 ENERGY: 3143 2597.8212 3615.0504 5553.6026 9.1259 -91034.0194 2382.8638 0.0000 0.0000 0.0000 -76875.5556 0.0000 -76875.5556 -76875.5556 0.0000 -4273.5720 -4276.7776 329585.6008 -4273.5720 -4276.7776 PRESSURE: 3144 -4392.08 -93.3907 -65.3523 -93.3907 -4398.51 -0.626832 -65.3523 -0.626832 -4026.89 GPRESSURE: 3144 -4391.76 -88.0583 -61.2967 -85.3189 -4397.91 -7.09691 -62.6969 -1.06916 -4032.75 ENERGY: 3144 2601.3046 3617.0199 5553.6282 9.1432 -91039.2932 2385.2086 0.0000 0.0000 0.0000 -76872.9887 0.0000 -76872.9887 -76872.9887 0.0000 -4272.4929 -4274.1420 329585.6008 -4272.4929 -4274.1420 LINE MINIMIZER BRACKET: DX 0.000615698 0.0012314 DU -0.415943 2.56688 DUDX -1595.91 234.222 3915.81 PRESSURE: 3145 -4383.87 -91.0574 -63.1114 -91.0574 -4397.25 -2.33945 -63.1114 -2.33945 -4040.18 GPRESSURE: 3145 -4385.41 -87.8845 -61.134 -87.0514 -4400.23 -5.71442 -61.9501 -1.08458 -4045.23 ENERGY: 3145 2597.7013 3614.9590 5553.6029 9.1266 -91033.6904 2382.7292 0.0000 0.0000 0.0000 -76875.5713 0.0000 -76875.5713 -76875.5713 0.0000 -4273.7661 -4276.9554 329585.6008 -4273.7661 -4276.9554 LINE MINIMIZER BRACKET: DX 0.000536443 7.9255e-05 DU -0.43173 0.0157872 DUDX -1595.91 -1.67604 234.222 LINE MINIMIZER REDUCING GRADIENT FROM 3478.2 TO 3.4782 PRESSURE: 3146 -4383.23 -91.533 -62.145 -91.533 -4400.48 -4.60822 -62.145 -4.60822 -4040.8 GPRESSURE: 3146 -4384.86 -87.9999 -60.0349 -87.1566 -4401.38 -8.42375 -61.2713 -3.61565 -4042.44 ENERGY: 3146 2597.6398 3614.7822 5553.6228 9.1029 -91035.7629 2383.6675 0.0000 0.0000 0.0000 -76876.9476 0.0000 -76876.9476 -76876.9476 0.0000 -4274.8369 -4276.2261 329585.6008 -4274.8369 -4276.2261 PRESSURE: 3147 -4383.81 -91.9697 -61.0427 -91.9697 -4404.65 -6.80154 -61.0427 -6.80154 -4042.39 GPRESSURE: 3147 -4384.67 -88.097 -58.8137 -87.2602 -4402.66 -11.0506 -60.4854 -6.04866 -4039.71 ENERGY: 3147 2598.4860 3614.8731 5553.6620 9.1036 -91037.9951 2384.7191 0.0000 0.0000 0.0000 -76877.1512 0.0000 -76877.1512 -76877.1512 0.0000 -4276.9472 -4275.6785 329585.6008 -4276.9472 -4275.6785 PRESSURE: 3148 -4387.47 -92.8641 -58.864 -92.8641 -4415.65 -11.504 -58.864 -11.504 -4048.22 GPRESSURE: 3148 -4384.24 -88.3964 -56.4589 -87.5681 -4405.39 -16.6068 -59.0332 -11.1867 -4034.22 ENERGY: 3148 2602.9080 3615.8580 5553.7976 9.1785 -91042.5123 2387.1705 0.0000 0.0000 0.0000 -76873.5996 0.0000 -76873.5996 -76873.5996 0.0000 -4283.7813 -4274.6165 329585.6008 -4283.7813 -4274.6165 LINE MINIMIZER BRACKET: DX 0.000606729 0.00121346 DU -0.203658 3.55166 DUDX -1344.74 794.14 5097.74 PRESSURE: 3149 -4383.5 -91.8006 -61.4209 -91.8006 -4403.14 -6.01117 -61.4209 -6.01117 -4041.75 GPRESSURE: 3149 -4384.73 -88.0432 -59.232 -87.204 -4402.26 -10.1078 -60.7504 -5.17512 -4040.69 ENERGY: 3149 2598.0851 3614.8106 5553.6460 9.1006 -91037.2295 2384.3365 0.0000 0.0000 0.0000 -76877.2506 0.0000 -76877.2506 -76877.2506 0.0000 -4276.1308 -4275.8938 329585.6008 -4276.1308 -4275.8938 LINE MINIMIZER BRACKET: DX 0.000393494 0.000213235 DU -0.303012 0.0993538 DUDX -1344.74 41.7375 794.14 PRESSURE: 3150 -4383.46 -91.7772 -61.5095 -91.7772 -4402.85 -5.86181 -61.5095 -5.86181 -4041.63 GPRESSURE: 3150 -4384.75 -88.0416 -59.3279 -87.2025 -4402.16 -9.92943 -60.8191 -5.01086 -4040.86 TIMING: 3150 CPU: 1246.02, 0.386414/step Wall: 1246.02, 0.386414/step, 0.0912365 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3150 2598.0234 3614.8027 5553.6433 9.1004 -91037.0811 2384.2674 0.0000 0.0000 0.0000 -76877.2438 0.0000 -76877.2438 -76877.2438 0.0000 -4275.9833 -4275.9248 329585.6008 -4275.9833 -4275.9248 LINE MINIMIZER BRACKET: DX 3.93494e-05 0.000213235 DU -0.00676964 0.0993538 DUDX -97.0294 41.7375 794.14 PRESSURE: 3151 -4383.49 -91.7975 -61.4324 -91.7975 -4403.11 -5.99273 -61.4324 -5.99273 -4041.73 GPRESSURE: 3151 -4384.73 -88.0424 -59.2445 -87.2031 -4402.24 -10.086 -60.7599 -5.15535 -4040.71 ENERGY: 3151 2598.0788 3614.8098 5553.6458 9.1006 -91037.2111 2384.3296 0.0000 0.0000 0.0000 -76877.2467 0.0000 -76877.2467 -76877.2467 0.0000 -4276.1118 -4275.8928 329585.6008 -4276.1118 -4275.8928 LINE MINIMIZER BRACKET: DX 3.93494e-06 0.000213235 DU -0.00393721 0.0993538 DUDX 27.8677 41.7375 794.14 PRESSURE: 3152 -4383.5 -91.8006 -61.4209 -91.8006 -4403.14 -6.01117 -61.4209 -6.01117 -4041.75 GPRESSURE: 3152 -4384.73 -88.0432 -59.232 -87.204 -4402.26 -10.1078 -60.7504 -5.17512 -4040.69 ENERGY: 3152 2598.0851 3614.8106 5553.6460 9.1006 -91037.2295 2384.3365 0.0000 0.0000 0.0000 -76877.2506 0.0000 -76877.2506 -76877.2506 0.0000 -4276.1308 -4275.8938 329585.6008 -4276.1308 -4275.8938 LINE MINIMIZER REDUCING GRADIENT FROM 3158.06 TO 3.15806 PRESSURE: 3153 -4383.24 -91.4314 -63.315 -91.4314 -4404.73 -5.19804 -63.315 -5.19804 -4049.11 GPRESSURE: 3153 -4383.02 -88.2342 -61.6698 -87.9995 -4402.8 -8.29547 -62.9418 -3.01482 -4044.48 ENERGY: 3153 2597.9910 3614.0801 5553.6951 9.0936 -91039.0200 2385.4714 0.0000 0.0000 0.0000 -76878.6888 0.0000 -76878.6888 -76878.6888 0.0000 -4279.0279 -4276.7668 329585.6008 -4279.0279 -4276.7668 PRESSURE: 3154 -4383.68 -91.0331 -65.1925 -91.0331 -4407.16 -4.46769 -65.1925 -4.46769 -4057.37 GPRESSURE: 3154 -4381.22 -88.4096 -64.1237 -88.7778 -4403.43 -6.56321 -65.1493 -0.925231 -4048.35 ENERGY: 3154 2598.6400 3613.5963 5553.7622 9.1116 -91040.8396 2386.7013 0.0000 0.0000 0.0000 -76879.0283 0.0000 -76879.0283 -76879.0283 0.0000 -4282.7359 -4277.6683 329585.6008 -4282.7359 -4277.6683 PRESSURE: 3155 -4387.03 -90.1683 -68.702 -90.1683 -4414.38 -2.94877 -68.702 -2.94877 -4076.42 GPRESSURE: 3155 -4377.8 -88.7277 -68.8524 -90.2949 -4404.8 -3.03521 -69.4195 3.34654 -4056.16 ENERGY: 3155 2602.1774 3613.3682 5553.9504 9.2230 -91044.5902 2389.4516 0.0000 0.0000 0.0000 -76876.4197 0.0000 -76876.4197 -76876.4197 0.0000 -4292.6105 -4279.5843 329585.6008 -4292.6105 -4279.5843 LINE MINIMIZER BRACKET: DX 0.000625612 0.00125122 DU -0.339464 2.60854 DUDX -1413.12 336.787 3861.12 PRESSURE: 3156 -4383.55 -91.1054 -64.8399 -91.1054 -4406.66 -4.5809 -64.8399 -4.5809 -4055.71 GPRESSURE: 3156 -4381.59 -88.3709 -63.6588 -88.6232 -4403.33 -6.86727 -64.73 -1.30011 -4047.59 ENERGY: 3156 2598.4581 3613.6698 5553.7479 9.1062 -91040.4969 2386.4584 0.0000 0.0000 0.0000 -76879.0565 0.0000 -76879.0565 -76879.0565 0.0000 -4281.9725 -4277.5035 329585.6008 -4281.9725 -4277.5035 LINE MINIMIZER BRACKET: DX 0.000505815 0.000119796 DU -0.367692 0.0282278 DUDX -1413.12 1.26911 336.787 LINE MINIMIZER REDUCING GRADIENT FROM 3712.94 TO 3.71294 PRESSURE: 3157 -4386.9 -89.8839 -64.7927 -89.8839 -4405.86 -4.51466 -64.7927 -4.51466 -4049.47 GPRESSURE: 3157 -4383.3 -87.0626 -64.3852 -88.0837 -4402.73 -6.23361 -64.3581 -0.858727 -4041.37 ENERGY: 3157 2598.8234 3612.3669 5553.7785 9.1006 -91041.9415 2387.3131 0.0000 0.0000 0.0000 -76880.5590 0.0000 -76880.5590 -76880.5590 0.0000 -4280.7454 -4275.8019 329585.6008 -4280.7454 -4275.8019 PRESSURE: 3158 -4391.23 -88.6237 -64.7237 -88.6237 -4405.92 -4.40423 -64.7237 -4.40423 -4044.39 GPRESSURE: 3158 -4385.11 -85.7337 -65.1211 -87.5081 -4402.1 -5.5504 -63.996 -0.356844 -4035.36 ENERGY: 3158 2600.0435 3611.3392 5553.8216 9.1070 -91043.4690 2388.2707 0.0000 0.0000 0.0000 -76880.8870 0.0000 -76880.8870 -76880.8870 0.0000 -4280.5150 -4274.1907 329585.6008 -4280.5150 -4274.1907 PRESSURE: 3159 -4402.62 -86.105 -64.491 -86.105 -4408.78 -4.37487 -64.491 -4.37487 -4037.19 GPRESSURE: 3159 -4388.82 -83.1329 -66.5935 -86.3863 -4400.96 -4.35922 -63.3179 0.494052 -4023.48 ENERGY: 3159 2605.0632 3610.1090 5553.9457 9.1554 -91046.6199 2390.5000 0.0000 0.0000 0.0000 -76877.8465 0.0000 -76877.8465 -76877.8465 0.0000 -4282.8637 -4271.0847 329585.6008 -4282.8637 -4271.0847 LINE MINIMIZER BRACKET: DX 0.000573576 0.00114715 DU -0.32798 3.04046 DUDX -1593.33 533.371 4820.08 PRESSURE: 3160 -4390.08 -88.9152 -64.7392 -88.9152 -4405.8 -4.43008 -64.7392 -4.43008 -4045.5 GPRESSURE: 3160 -4384.65 -86.0397 -64.9405 -87.6333 -4402.22 -5.71376 -64.0781 -0.476007 -4036.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 2599.6707 3611.5620 5553.8101 9.1044 -91043.0771 2388.0301 0.0000 0.0000 0.0000 -76880.8999 0.0000 -76880.8999 -76880.8999 0.0000 -4280.4609 -4274.5525 329585.6008 -4280.4609 -4274.5525 LINE MINIMIZER BRACKET: DX 0.00043517 0.000138406 DU -0.34086 0.0128794 DUDX -1593.33 19.4776 533.371 PRESSURE: 3161 -4389.74 -89.0111 -64.7421 -89.0111 -4405.75 -4.43628 -64.7421 -4.43628 -4045.87 GPRESSURE: 3161 -4384.51 -86.1409 -64.8822 -87.6781 -4402.24 -5.76493 -64.103 -0.512734 -4037.24 ENERGY: 3161 2599.5637 3611.6354 5553.8066 9.1037 -91042.9546 2387.9558 0.0000 0.0000 0.0000 -76880.8895 0.0000 -76880.8895 -76880.8895 0.0000 -4280.4556 -4274.6665 329585.6008 -4280.4556 -4274.6665 LINE MINIMIZER BRACKET: DX 4.3517e-05 0.000138406 DU -0.0103539 0.0128794 DUDX -142.092 19.4776 533.371 PRESSURE: 3162 -4390.04 -88.9221 -64.7409 -88.9221 -4405.79 -4.43243 -64.7409 -4.43243 -4045.54 GPRESSURE: 3162 -4384.63 -86.0472 -64.936 -87.6351 -4402.22 -5.72058 -64.0819 -0.481363 -4036.83 ENERGY: 3162 2599.6597 3611.5693 5553.8097 9.1043 -91043.0627 2388.0227 0.0000 0.0000 0.0000 -76880.8970 0.0000 -76880.8970 -76880.8970 0.0000 -4280.4576 -4274.5613 329585.6008 -4280.4576 -4274.5613 LINE MINIMIZER BRACKET: DX 4.3517e-06 0.000138406 DU -0.00284925 0.0128794 DUDX 3.31372 19.4776 533.371 PRESSURE: 3163 -4390.08 -88.9152 -64.7392 -88.9152 -4405.8 -4.43008 -64.7392 -4.43008 -4045.5 GPRESSURE: 3163 -4384.65 -86.0397 -64.9405 -87.6333 -4402.22 -5.71376 -64.0781 -0.476007 -4036.79 ENERGY: 3163 2599.6707 3611.5620 5553.8101 9.1044 -91043.0771 2388.0301 0.0000 0.0000 0.0000 -76880.8999 0.0000 -76880.8999 -76880.8999 0.0000 -4280.4609 -4274.5525 329585.6008 -4280.4609 -4274.5525 LINE MINIMIZER REDUCING GRADIENT FROM 3703.2 TO 3.7032 PRESSURE: 3164 -4390 -90.5964 -65.5263 -90.5964 -4402.47 -4.69201 -65.5263 -4.69201 -4046.6 GPRESSURE: 3164 -4385.22 -87.3783 -65.8939 -89.8121 -4399.23 -6.39758 -64.349 -2.12874 -4037.84 ENERGY: 3164 2599.8651 3610.3321 5553.7762 9.1199 -91044.3297 2388.7423 0.0000 0.0000 0.0000 -76882.4940 0.0000 -76882.4940 -76882.4940 0.0000 -4279.6857 -4274.0936 329585.6008 -4279.6857 -4274.0936 PRESSURE: 3165 -4390.81 -92.1917 -66.2374 -92.1917 -4400 -4.9172 -66.2374 -4.9172 -4048.49 GPRESSURE: 3165 -4385.79 -88.6501 -66.8165 -91.9147 -4396.2 -7.04345 -64.5901 -3.73226 -4038.72 ENERGY: 3165 2600.8387 3609.3943 5553.7581 9.1564 -91045.5365 2389.5588 0.0000 0.0000 0.0000 -76882.8303 0.0000 -76882.8303 -76882.8303 0.0000 -4279.7673 -4273.5710 329585.6008 -4279.7673 -4273.5710 PRESSURE: 3166 -4395.36 -95.4543 -67.4408 -95.4543 -4397.96 -5.51418 -67.4408 -5.51418 -4055.25 GPRESSURE: 3166 -4387.14 -91.3206 -68.5696 -96.2328 -4390.31 -8.49547 -64.9939 -7.06981 -4040.59 ENERGY: 3166 2605.1311 3608.3951 5553.7697 9.2924 -91048.1210 2391.5100 0.0000 0.0000 0.0000 -76880.0227 0.0000 -76880.0227 -76880.0227 0.0000 -4282.8602 -4272.6793 329585.6008 -4282.8602 -4272.6793 LINE MINIMIZER BRACKET: DX 0.000569245 0.00113849 DU -0.336277 2.8076 DUDX -1643.7 420.985 4576.05 PRESSURE: 3167 -4390.58 -91.8468 -66.079 -91.8468 -4400.47 -4.83195 -66.079 -4.83195 -4048.04 GPRESSURE: 3167 -4385.68 -88.3712 -66.611 -91.4625 -4396.86 -6.87128 -64.5258 -3.36126 -4038.56 ENERGY: 3167 2600.5719 3609.5653 5553.7605 9.1471 -91045.3035 2389.3803 0.0000 0.0000 0.0000 -76882.8784 0.0000 -76882.8784 -76882.8784 0.0000 -4279.6965 -4273.7025 329585.6008 -4279.6965 -4273.7025 LINE MINIMIZER BRACKET: DX 0.000450812 0.000118433 DU -0.38433 0.0480525 DUDX -1643.7 -9.22148 420.985 PRESSURE: 3168 -4390.59 -91.8811 -66.0942 -91.8811 -4400.42 -4.84513 -66.0942 -4.84513 -4048.1 GPRESSURE: 3168 -4385.68 -88.3984 -66.6303 -91.5073 -4396.8 -6.89309 -64.5313 -3.40286 -4038.59 ENERGY: 3168 2600.5970 3609.5476 5553.7603 9.1480 -91045.3267 2389.3979 0.0000 0.0000 0.0000 -76882.8759 0.0000 -76882.8759 -76882.8759 0.0000 -4279.7017 -4273.6888 329585.6008 -4279.7017 -4273.6888 LINE MINIMIZER BRACKET: DX 0.000450812 1.18433e-05 DU -0.38433 0.00251004 DUDX -1643.7 -9.22148 33.7458 PRESSURE: 3169 -4390.57 -91.8514 -66.0834 -91.8514 -4400.46 -4.83193 -66.0834 -4.83193 -4048.04 GPRESSURE: 3169 -4385.67 -88.375 -66.6158 -91.4683 -4396.85 -6.87218 -64.5293 -3.36423 -4038.56 ENERGY: 3169 2600.5744 3609.5635 5553.7605 9.1472 -91045.3025 2389.3820 0.0000 0.0000 0.0000 -76882.8748 0.0000 -76882.8748 -76882.8748 0.0000 -4279.6931 -4273.6973 329585.6008 -4279.6931 -4273.6973 LINE MINIMIZER BRACKET: DX 0.000450812 1.18433e-06 DU -0.38433 0.0035422 DUDX -1643.7 -9.22148 -4.91534 PRESSURE: 3170 -4390.58 -91.8468 -66.079 -91.8468 -4400.47 -4.83195 -66.079 -4.83195 -4048.04 GPRESSURE: 3170 -4385.68 -88.3712 -66.611 -91.4625 -4396.86 -6.87128 -64.5258 -3.36126 -4038.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 2600.5719 3609.5653 5553.7605 9.1471 -91045.3035 2389.3803 0.0000 0.0000 0.0000 -76882.8784 0.0000 -76882.8784 -76882.8784 0.0000 -4279.6965 -4273.7025 329585.6008 -4279.6965 -4273.7025 LINE MINIMIZER REDUCING GRADIENT FROM 2885.51 TO 2.88551 PRESSURE: 3171 -4386.53 -92.5822 -67.3183 -92.5822 -4400.2 -4.8352 -67.3183 -4.8352 -4047.69 GPRESSURE: 3171 -4384.25 -89.7654 -67.7583 -93.2982 -4396.49 -5.90133 -65.611 -3.33679 -4040.09 ENERGY: 3171 2600.2108 3608.8872 5553.7251 9.1769 -91046.4463 2390.1892 0.0000 0.0000 0.0000 -76884.2572 0.0000 -76884.2572 -76884.2572 0.0000 -4278.1371 -4273.6110 329585.6008 -4278.1371 -4273.6110 PRESSURE: 3172 -4383.25 -93.2704 -68.5014 -93.2704 -4400.58 -4.8036 -68.5014 -4.8036 -4048.06 GPRESSURE: 3172 -4382.9 -91.1271 -68.886 -95.0899 -4396.04 -4.89523 -66.6799 -3.25891 -4041.6 ENERGY: 3172 2600.4752 3608.4419 5553.7054 9.2292 -91047.5841 2391.0752 0.0000 0.0000 0.0000 -76884.6573 0.0000 -76884.6573 -76884.6573 0.0000 -4277.2967 -4273.5136 329585.6008 -4277.2967 -4273.5136 PRESSURE: 3173 -4378.97 -94.6465 -70.6763 -94.6465 -4403.72 -4.83963 -70.6763 -4.83963 -4051.26 GPRESSURE: 3173 -4380.32 -93.8748 -71.0674 -98.69 -4395.37 -2.99389 -68.7656 -3.1706 -4044.83 ENERGY: 3173 2602.8815 3608.2498 5553.7132 9.4018 -91050.0251 2393.0816 0.0000 0.0000 0.0000 -76882.6972 0.0000 -76882.6972 -76882.6972 0.0000 -4277.9830 -4273.5077 329585.6008 -4277.9830 -4273.5077 LINE MINIMIZER BRACKET: DX 0.000639434 0.00127887 DU -0.400061 1.96009 DUDX -1405.62 75.1113 3045.75 PRESSURE: 3174 -4383.54 -93.2045 -68.3896 -93.2045 -4400.52 -4.80476 -68.3896 -4.80476 -4047.99 GPRESSURE: 3174 -4383.03 -90.9939 -68.7777 -94.9129 -4396.09 -4.99289 -66.5764 -3.26605 -4041.46 ENERGY: 3174 2600.4206 3608.4759 5553.7066 9.2230 -91047.4727 2390.9831 0.0000 0.0000 0.0000 -76884.6635 0.0000 -76884.6635 -76884.6635 0.0000 -4277.3508 -4273.5266 329585.6008 -4277.3508 -4273.5266 LINE MINIMIZER BRACKET: DX 0.000575491 6.39434e-05 DU -0.406274 0.00621306 DUDX -1405.62 -73.0182 75.1113 PRESSURE: 3175 -4383.48 -93.225 -68.413 -93.225 -4400.53 -4.8091 -68.413 -4.8091 -4048.01 GPRESSURE: 3175 -4383 -91.0287 -68.7994 -94.9573 -4396.08 -4.97652 -66.5978 -3.26986 -4041.49 ENERGY: 3175 2600.4318 3608.4684 5553.7064 9.2243 -91047.4958 2391.0028 0.0000 0.0000 0.0000 -76884.6621 0.0000 -76884.6621 -76884.6621 0.0000 -4277.3376 -4273.5228 329585.6008 -4277.3376 -4273.5228 LINE MINIMIZER BRACKET: DX 0.000575491 1.37177e-05 DU -0.406274 0.00136939 DUDX -1405.62 -73.0182 -41.2423 PRESSURE: 3176 -4383.54 -93.2045 -68.3896 -93.2045 -4400.52 -4.80476 -68.3896 -4.80476 -4047.99 GPRESSURE: 3176 -4383.03 -90.9939 -68.7777 -94.9129 -4396.09 -4.99289 -66.5764 -3.26605 -4041.46 ENERGY: 3176 2600.4206 3608.4759 5553.7066 9.2230 -91047.4727 2390.9831 0.0000 0.0000 0.0000 -76884.6635 0.0000 -76884.6635 -76884.6635 0.0000 -4277.3508 -4273.5266 329585.6008 -4277.3508 -4273.5266 LINE MINIMIZER REDUCING GRADIENT FROM 3089.67 TO 3.08967 PRESSURE: 3177 -4380.82 -90.3664 -66.185 -90.3664 -4402.22 -8.31741 -66.185 -8.31741 -4037.43 GPRESSURE: 3177 -4380.6 -88.8094 -67.1463 -92.4806 -4396.92 -7.64357 -64.8774 -6.16628 -4032.57 ENERGY: 3177 2600.1950 3608.6257 5553.7157 9.1937 -91049.2430 2391.4889 0.0000 0.0000 0.0000 -76886.0240 0.0000 -76886.0240 -76886.0240 0.0000 -4273.4890 -4270.0293 329585.6008 -4273.4890 -4270.0293 PRESSURE: 3178 -4378.85 -87.5682 -63.862 -87.5682 -4404.6 -11.8622 -63.862 -11.8622 -4027.68 GPRESSURE: 3178 -4378.18 -86.6837 -65.4412 -90.0936 -4397.69 -10.3365 -63.1025 -9.09487 -4023.75 ENERGY: 3178 2600.7777 3609.0111 5553.7356 9.1811 -91050.9942 2392.0714 0.0000 0.0000 0.0000 -76886.2172 0.0000 -76886.2172 -76886.2172 0.0000 -4270.3763 -4266.5417 329585.6008 -4270.3763 -4266.5417 PRESSURE: 3179 -4377.2 -81.9747 -58.9736 -81.9747 -4411.91 -18.9276 -58.9736 -18.9276 -4010.79 GPRESSURE: 3179 -4373.44 -82.4796 -61.9262 -85.3288 -4399.58 -15.7336 -59.4555 -14.9351 -4006.43 ENERGY: 3179 2604.3748 3610.4888 5553.8085 9.2052 -91054.6406 2393.4694 0.0000 0.0000 0.0000 -76883.2939 0.0000 -76883.2939 -76883.2939 0.0000 -4266.6333 -4259.8152 329585.6008 -4266.6333 -4259.8152 LINE MINIMIZER BRACKET: DX 0.000614127 0.00122825 DU -0.193232 2.92329 DUDX -1265.16 562.192 4232.55 PRESSURE: 3180 -4379.37 -88.4475 -64.6089 -88.4475 -4403.72 -10.7002 -64.6089 -10.7002 -4030.7 GPRESSURE: 3180 -4378.93 -87.3451 -65.9867 -90.8414 -4397.41 -9.44842 -63.6687 -8.12893 -4026.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 2600.5028 3608.8619 5553.7280 9.1833 -91050.4118 2391.8763 0.0000 0.0000 0.0000 -76886.2594 0.0000 -76886.2594 -76886.2594 0.0000 -4271.2655 -4267.6313 329585.6008 -4271.2655 -4267.6313 LINE MINIMIZER BRACKET: DX 0.00041725 0.000196876 DU -0.235416 0.0421845 DUDX -1265.16 -24.0819 562.192 PRESSURE: 3181 -4379.31 -88.3636 -64.5294 -88.3636 -4403.78 -10.8252 -64.5294 -10.8252 -4030.38 GPRESSURE: 3181 -4378.84 -87.2831 -65.9276 -90.7706 -4397.41 -9.54553 -63.6073 -8.23454 -4026.26 ENERGY: 3181 2600.5265 3608.8757 5553.7287 9.1830 -91050.4556 2391.8955 0.0000 0.0000 0.0000 -76886.2461 0.0000 -76886.2461 -76886.2461 0.0000 -4271.1561 -4267.5052 329585.6008 -4271.1561 -4267.5052 LINE MINIMIZER BRACKET: DX 0.00041725 1.96876e-05 DU -0.235416 0.0133065 DUDX -1265.16 -24.0819 34.526 PRESSURE: 3182 -4379.37 -88.4374 -64.6018 -88.4374 -4403.73 -10.7109 -64.6018 -10.7109 -4030.66 GPRESSURE: 3182 -4378.92 -87.3371 -65.9817 -90.8327 -4397.41 -9.45648 -63.6634 -8.13763 -4026.52 ENERGY: 3182 2600.5051 3608.8633 5553.7281 9.1833 -91050.4142 2391.8782 0.0000 0.0000 0.0000 -76886.2562 0.0000 -76886.2562 -76886.2562 0.0000 -4271.2522 -4267.6164 329585.6008 -4271.2522 -4267.6164 LINE MINIMIZER BRACKET: DX 0.00041725 1.96876e-06 DU -0.235416 0.0032155 DUDX -1265.16 -24.0819 -18.2157 PRESSURE: 3183 -4379.37 -88.4475 -64.6089 -88.4475 -4403.72 -10.7002 -64.6089 -10.7002 -4030.7 GPRESSURE: 3183 -4378.93 -87.3451 -65.9867 -90.8414 -4397.41 -9.44842 -63.6687 -8.12893 -4026.55 ENERGY: 3183 2600.5028 3608.8619 5553.7280 9.1833 -91050.4118 2391.8763 0.0000 0.0000 0.0000 -76886.2594 0.0000 -76886.2594 -76886.2594 0.0000 -4271.2655 -4267.6313 329585.6008 -4271.2655 -4267.6313 LINE MINIMIZER REDUCING GRADIENT FROM 3791.75 TO 3.79175 PRESSURE: 3184 -4380.79 -88.7653 -65.0587 -88.7653 -4402.65 -11.7124 -65.0587 -11.7124 -4030.91 GPRESSURE: 3184 -4379.32 -87.5969 -66.4695 -90.8174 -4395.72 -10.7274 -64.2919 -9.82253 -4025.41 ENERGY: 3184 2600.1749 3609.8694 5553.7413 9.1380 -91053.2600 2392.5635 0.0000 0.0000 0.0000 -76887.7729 0.0000 -76887.7729 -76887.7729 0.0000 -4271.4513 -4266.8172 329585.6008 -4271.4513 -4266.8172 PRESSURE: 3185 -4383.08 -89.0886 -65.4596 -89.0886 -4402.68 -12.6716 -65.4596 -12.6716 -4032.07 GPRESSURE: 3185 -4379.69 -87.8768 -66.9614 -90.8124 -4394.2 -11.9699 -64.92 -11.4566 -4024.26 ENERGY: 3185 2600.5970 3611.1448 5553.7737 9.1165 -91056.1455 2393.3450 0.0000 0.0000 0.0000 -76888.1685 0.0000 -76888.1685 -76888.1685 0.0000 -4272.6118 -4266.0484 329585.6008 -4272.6118 -4266.0484 PRESSURE: 3186 -4390.65 -89.5806 -66.1191 -89.5806 -4405.68 -14.6089 -66.1191 -14.6089 -4037.31 GPRESSURE: 3186 -4380.63 -88.3635 -67.9776 -90.6855 -4391.37 -14.5548 -66.2141 -14.781 -4022.02 ENERGY: 3186 2603.7064 3614.4994 5553.8952 9.1450 -91062.0500 2395.1956 0.0000 0.0000 0.0000 -76885.6083 0.0000 -76885.6083 -76885.6083 0.0000 -4277.8818 -4264.6721 329585.6008 -4277.8818 -4264.6721 LINE MINIMIZER BRACKET: DX 0.000545246 0.00109049 DU -0.395526 2.56012 DUDX -1737.73 323.223 4480.14 PRESSURE: 3187 -4382.65 -89.063 -65.3987 -89.063 -4402.58 -12.5274 -65.3987 -12.5274 -4031.79 GPRESSURE: 3187 -4379.61 -87.8563 -66.883 -90.835 -4394.4 -11.7808 -64.8212 -11.2085 -4024.4 ENERGY: 3187 2600.4829 3610.9308 5553.7675 9.1182 -91055.6739 2393.2184 0.0000 0.0000 0.0000 -76888.1561 0.0000 -76888.1561 -76888.1561 0.0000 -4272.3409 -4266.1357 329585.6008 -4272.3409 -4266.1357 LINE MINIMIZER BRACKET: DX 8.40313e-05 0.00109049 DU -0.012365 2.56012 DUDX 5.0037 323.223 4480.14 PRESSURE: 3188 -4383.08 -89.0886 -65.4596 -89.0886 -4402.68 -12.6716 -65.4596 -12.6716 -4032.07 GPRESSURE: 3188 -4379.69 -87.8768 -66.9614 -90.8124 -4394.2 -11.9699 -64.92 -11.4566 -4024.26 ENERGY: 3188 2600.5970 3611.1448 5553.7737 9.1165 -91056.1455 2393.3450 0.0000 0.0000 0.0000 -76888.1685 0.0000 -76888.1685 -76888.1685 0.0000 -4272.6118 -4266.0484 329585.6008 -4272.6118 -4266.0484 LINE MINIMIZER REDUCING GRADIENT FROM 3329.93 TO 3.32993 PRESSURE: 3189 -4384.41 -89.5422 -65.6478 -89.5422 -4403.35 -11.3074 -65.6478 -11.3074 -4032.3 GPRESSURE: 3189 -4382.39 -87.8231 -66.2485 -91.1354 -4396.99 -10.4753 -64.4316 -11.3186 -4026.7 ENERGY: 3189 2600.1213 3611.9803 5553.7362 9.1039 -91058.9303 2394.4027 0.0000 0.0000 0.0000 -76889.5859 0.0000 -76889.5859 -76889.5859 0.0000 -4273.3533 -4268.6973 329585.6008 -4273.3533 -4268.6973 PRESSURE: 3190 -4386.65 -89.9564 -65.8216 -89.9564 -4404.9 -9.90438 -65.8216 -9.90438 -4033.36 GPRESSURE: 3190 -4385.14 -87.7528 -65.5713 -91.4279 -4399.77 -8.95103 -63.984 -11.1388 -4029.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 2600.2799 3613.0461 5553.7101 9.1011 -91061.7138 2395.5501 0.0000 0.0000 0.0000 -76890.0263 0.0000 -76890.0263 -76890.0263 0.0000 -4274.9711 -4271.3292 329585.6008 -4274.9711 -4271.3292 PRESSURE: 3191 -4393.67 -90.7535 -65.9386 -90.7535 -4410.5 -7.05407 -65.9386 -7.05407 -4038.35 GPRESSURE: 3191 -4390.52 -87.629 -64.1558 -92.0015 -4405.15 -5.90183 -63.022 -10.7435 -4033.94 ENERGY: 3191 2602.5049 3615.8696 5553.6921 9.1246 -91067.2823 2398.1192 0.0000 0.0000 0.0000 -76887.9720 0.0000 -76887.9720 -76887.9720 0.0000 -4280.8408 -4276.5373 329585.6008 -4280.8408 -4276.5373 LINE MINIMIZER BRACKET: DX 0.000552301 0.0011046 DU -0.440403 2.05435 DUDX -1619.02 93.9382 3540.5 PRESSURE: 3192 -4386.43 -89.9181 -65.8068 -89.9181 -4404.7 -10.0397 -65.8068 -10.0397 -4033.21 GPRESSURE: 3192 -4384.9 -87.7613 -65.6393 -91.4011 -4399.48 -9.09873 -64.0285 -11.1522 -4028.84 ENERGY: 3192 2600.2355 3612.9292 5553.7122 9.1009 -91061.4420 2395.4313 0.0000 0.0000 0.0000 -76890.0328 0.0000 -76890.0328 -76890.0328 0.0000 -4274.7775 -4271.0745 329585.6008 -4274.7775 -4271.0745 LINE MINIMIZER BRACKET: DX 0.000497071 5.52301e-05 DU -0.446876 0.00647355 DUDX -1619.02 -77.4646 93.9382 PRESSURE: 3193 -4386.48 -89.9215 -65.8094 -89.9215 -4404.74 -10.0224 -65.8094 -10.0224 -4033.24 GPRESSURE: 3193 -4384.96 -87.7559 -65.6259 -91.4017 -4399.55 -9.07882 -64.0192 -11.1587 -4028.89 ENERGY: 3193 2600.2438 3612.9523 5553.7118 9.1009 -91061.5017 2395.4549 0.0000 0.0000 0.0000 -76890.0380 0.0000 -76890.0380 -76890.0380 0.0000 -4274.8220 -4271.1318 329585.6008 -4274.8220 -4271.1318 LINE MINIMIZER BRACKET: DX 1.09885e-05 4.42416e-05 DU -0.005152 0.0116256 DUDX -77.4646 -43.35 93.9382 PRESSURE: 3194 -4386.49 -89.9222 -65.8053 -89.9222 -4404.76 -10.0042 -65.8053 -10.0042 -4033.26 GPRESSURE: 3194 -4384.96 -87.7528 -65.6152 -91.4013 -4399.57 -9.05987 -64.0107 -11.1505 -4028.92 ENERGY: 3194 2600.2473 3612.9616 5553.7116 9.1010 -91061.5234 2395.4644 0.0000 0.0000 0.0000 -76890.0375 0.0000 -76890.0375 -76890.0375 0.0000 -4274.8372 -4271.1520 329585.6008 -4274.8372 -4271.1520 LINE MINIMIZER BRACKET: DX 1.09885e-05 4.42416e-06 DU -0.005152 0.000426503 DUDX -77.4646 -43.35 -29.6241 PRESSURE: 3195 -4386.48 -89.9215 -65.8094 -89.9215 -4404.74 -10.0224 -65.8094 -10.0224 -4033.24 GPRESSURE: 3195 -4384.96 -87.7559 -65.6259 -91.4017 -4399.55 -9.07882 -64.0192 -11.1587 -4028.89 ENERGY: 3195 2600.2438 3612.9523 5553.7118 9.1009 -91061.5017 2395.4549 0.0000 0.0000 0.0000 -76890.0380 0.0000 -76890.0380 -76890.0380 0.0000 -4274.8220 -4271.1318 329585.6008 -4274.8220 -4271.1318 LINE MINIMIZER REDUCING GRADIENT FROM 2946 TO 2.946 PRESSURE: 3196 -4386.03 -87.4753 -65.2793 -87.4753 -4403.84 -11.246 -65.2793 -11.246 -4022.83 GPRESSURE: 3196 -4387.49 -85.3354 -64.921 -89.2921 -4401.92 -9.60486 -63.6277 -12.0748 -4024.02 ENERGY: 3196 2599.2840 3613.2624 5553.6627 9.0875 -91062.8653 2396.2568 0.0000 0.0000 0.0000 -76891.3119 0.0000 -76891.3119 -76891.3119 0.0000 -4270.8999 -4271.1394 329585.6008 -4270.8999 -4271.1394 PRESSURE: 3197 -4386.34 -84.9595 -64.6362 -84.9595 -4403.7 -12.4935 -64.6362 -12.4935 -4013.24 GPRESSURE: 3197 -4390.07 -82.861 -64.142 -87.1182 -4404.36 -10.1496 -63.1601 -13.004 -4019.23 ENERGY: 3197 2599.0049 3613.8058 5553.6287 9.0952 -91064.2752 2397.1266 0.0000 0.0000 0.0000 -76891.6139 0.0000 -76891.6139 -76891.6139 0.0000 -4267.7591 -4271.2206 329585.6008 -4267.7591 -4271.2206 PRESSURE: 3198 -4389.19 -79.9405 -63.2528 -79.9405 -4405.52 -15.0039 -63.2528 -15.0039 -3996.42 GPRESSURE: 3198 -4395.41 -77.9764 -62.605 -82.8158 -4409.27 -11.2885 -62.2394 -14.8815 -4009.84 ENERGY: 3198 2600.4862 3615.5917 5553.6061 9.1739 -91067.1407 2399.0736 0.0000 0.0000 0.0000 -76889.2091 0.0000 -76889.2091 -76889.2091 0.0000 -4263.7084 -4271.5043 329585.6008 -4263.7084 -4271.5043 LINE MINIMIZER BRACKET: DX 0.000610458 0.00122092 DU -0.301958 2.4048 DUDX -1318.45 307.861 3562.61 PRESSURE: 3199 -4386.22 -85.4595 -64.7587 -85.4595 -4403.67 -12.2471 -64.7587 -12.2471 -4015.02 GPRESSURE: 3199 -4389.57 -83.3514 -64.2898 -87.5534 -4403.89 -10.039 -63.2473 -12.8189 -4020.15 ENERGY: 3199 2599.0058 3613.6835 5553.6340 9.0921 -91064.0026 2396.9545 0.0000 0.0000 0.0000 -76891.6327 0.0000 -76891.6327 -76891.6327 0.0000 -4268.3027 -4271.2005 329585.6008 -4268.3027 -4271.2005 LINE MINIMIZER BRACKET: DX 0.000493364 0.000117094 DU -0.320789 0.0188311 DUDX -1318.45 -4.14239 307.861 PRESSURE: 3200 -4386.23 -85.4108 -64.7398 -85.4108 -4403.68 -12.2726 -64.7398 -12.2726 -4014.85 GPRESSURE: 3200 -4389.62 -83.3039 -64.2688 -87.5113 -4403.94 -10.0514 -63.2323 -12.8387 -4020.06 TIMING: 3200 CPU: 1265.21, 0.383807/step Wall: 1265.21, 0.383807/step, 0.0852903 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200 2599.0046 3613.6954 5553.6335 9.0924 -91064.0335 2396.9716 0.0000 0.0000 0.0000 -76891.6361 0.0000 -76891.6361 -76891.6361 0.0000 -4268.2514 -4271.2067 329585.6008 -4268.2514 -4271.2067 LINE MINIMIZER BRACKET: DX 1.17094e-05 0.000105384 DU -0.00339159 0.0222226 DUDX -4.14239 27.0785 307.861 PRESSURE: 3201 -4386.23 -85.4156 -64.7438 -85.4156 -4403.68 -12.2695 -64.7438 -12.2695 -4014.87 GPRESSURE: 3201 -4389.62 -83.3088 -64.2728 -87.5155 -4403.93 -10.0497 -63.2357 -12.8363 -4020.07 ENERGY: 3201 2599.0047 3613.6942 5553.6335 9.0924 -91064.0312 2396.9699 0.0000 0.0000 0.0000 -76891.6366 0.0000 -76891.6366 -76891.6366 0.0000 -4268.2574 -4271.2069 329585.6008 -4268.2574 -4271.2069 LINE MINIMIZER BRACKET: DX 1.05384e-05 1.17094e-06 DU -0.0038409 0.000449316 DUDX -4.14239 23.9532 27.0785 PRESSURE: 3202 -4386.22 -85.4192 -64.7468 -85.4192 -4403.68 -12.268 -64.7468 -12.268 -4014.88 GPRESSURE: 3202 -4389.61 -83.312 -64.2759 -87.5185 -4403.93 -10.0493 -63.2382 -12.8355 -4020.08 ENERGY: 3202 2599.0048 3613.6931 5553.6336 9.0923 -91064.0276 2396.9683 0.0000 0.0000 0.0000 -76891.6355 0.0000 -76891.6355 -76891.6355 0.0000 -4268.2610 -4271.2054 329585.6008 -4268.2610 -4271.2054 LINE MINIMIZER BRACKET: DX 1.05384e-06 1.17094e-06 DU -0.0010746 0.000449316 DUDX 21.1493 23.9532 27.0785 PRESSURE: 3203 -4386.23 -85.4156 -64.7438 -85.4156 -4403.68 -12.2695 -64.7438 -12.2695 -4014.87 GPRESSURE: 3203 -4389.62 -83.3088 -64.2728 -87.5155 -4403.93 -10.0497 -63.2357 -12.8363 -4020.07 ENERGY: 3203 2599.0047 3613.6942 5553.6335 9.0924 -91064.0312 2396.9699 0.0000 0.0000 0.0000 -76891.6366 0.0000 -76891.6366 -76891.6366 0.0000 -4268.2574 -4271.2069 329585.6008 -4268.2574 -4271.2069 LINE MINIMIZER REDUCING GRADIENT FROM 3401.8 TO 3.4018 PRESSURE: 3204 -4388.38 -86.0191 -64.203 -86.0191 -4397.95 -13.2855 -64.203 -13.2855 -4017.89 GPRESSURE: 3204 -4392.14 -84.1311 -63.9534 -88.3281 -4398.94 -11.579 -63.5475 -13.8249 -4022.31 ENERGY: 3204 2598.0517 3614.0454 5553.6389 9.1168 -91065.6414 2397.8310 0.0000 0.0000 0.0000 -76892.9577 0.0000 -76892.9577 -76892.9577 0.0000 -4268.0734 -4271.1310 329585.6008 -4268.0734 -4271.1310 PRESSURE: 3205 -4391.33 -86.6689 -63.5196 -86.6689 -4393.16 -14.2708 -63.5196 -14.2708 -4021.85 GPRESSURE: 3205 -4394.66 -85.0165 -63.5338 -89.1951 -4394.08 -13.0978 -63.7558 -14.7939 -4024.66 ENERGY: 3205 2597.8536 3614.6638 5553.6619 9.1724 -91067.2967 2398.7713 0.0000 0.0000 0.0000 -76893.1737 0.0000 -76893.1737 -76893.1737 0.0000 -4268.7786 -4271.1344 329585.6008 -4268.7786 -4271.1344 PRESSURE: 3206 -4399.73 -87.8905 -62.1932 -87.8905 -4386.1 -16.2444 -62.1932 -16.2444 -4032.52 GPRESSURE: 3206 -4399.84 -86.7285 -62.8674 -90.8643 -4384.53 -16.1941 -64.3482 -16.7614 -4029.59 ENERGY: 3206 2599.7314 3616.7024 5553.7606 9.3774 -91070.6863 2400.8951 0.0000 0.0000 0.0000 -76890.2194 0.0000 -76890.2194 -76890.2194 0.0000 -4272.7863 -4271.3216 329585.6008 -4272.7863 -4271.3216 LINE MINIMIZER BRACKET: DX 0.000554831 0.00110966 DU -0.216025 2.95432 DUDX -1388.11 631.069 4692.87 PRESSURE: 3207 -4390.32 -86.4668 -63.7233 -86.4668 -4394.56 -13.9537 -63.7233 -13.9537 -4020.55 GPRESSURE: 3207 -4393.88 -84.738 -63.6504 -88.9234 -4395.59 -12.6142 -63.6791 -14.4788 -4023.94 ENERGY: 3207 2597.8341 3614.4440 5553.6529 9.1519 -91066.7887 2398.4720 0.0000 0.0000 0.0000 -76893.2338 0.0000 -76893.2338 -76893.2338 0.0000 -4268.4758 -4271.1355 329585.6008 -4268.4758 -4271.1355 LINE MINIMIZER BRACKET: DX 0.000383266 0.000171565 DU -0.27611 0.0600851 DUDX -1388.11 6.06596 631.069 PRESSURE: 3208 -4390.11 -86.4153 -63.7725 -86.4153 -4394.88 -13.8826 -63.7725 -13.8826 -4020.25 GPRESSURE: 3208 -4393.71 -84.6699 -63.6824 -88.8579 -4395.93 -12.5057 -63.6655 -14.409 -4023.76 ENERGY: 3208 2597.8397 3614.3984 5553.6512 9.1477 -91066.6711 2398.4062 0.0000 0.0000 0.0000 -76893.2279 0.0000 -76893.2279 -76893.2279 0.0000 -4268.4142 -4271.1311 329585.6008 -4268.4142 -4271.1311 LINE MINIMIZER BRACKET: DX 3.83266e-05 0.000171565 DU -0.00581564 0.0600851 DUDX -133.425 6.06596 631.069 PRESSURE: 3209 -4390.31 -86.4608 -63.727 -86.4608 -4394.59 -13.9445 -63.727 -13.9445 -4020.52 GPRESSURE: 3209 -4393.87 -84.7304 -63.6519 -88.9159 -4395.62 -12.6014 -63.6766 -14.4697 -4023.93 ENERGY: 3209 2597.8345 3614.4394 5553.6528 9.1515 -91066.7823 2398.4654 0.0000 0.0000 0.0000 -76893.2388 0.0000 -76893.2388 -76893.2388 0.0000 -4268.4758 -4271.1413 329585.6008 -4268.4758 -4271.1413 LINE MINIMIZER BRACKET: DX 3.4494e-05 3.83266e-06 DU -0.0108567 0.0050411 DUDX -133.425 -7.87634 6.06596 PRESSURE: 3210 -4390.32 -86.4613 -63.7266 -86.4613 -4394.59 -13.9452 -63.7266 -13.9452 -4020.52 GPRESSURE: 3210 -4393.88 -84.731 -63.6516 -88.9165 -4395.62 -12.6024 -63.6768 -14.4704 -4023.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 2597.8345 3614.4399 5553.6528 9.1515 -91066.7835 2398.4660 0.0000 0.0000 0.0000 -76893.2388 0.0000 -76893.2388 -76893.2388 0.0000 -4268.4764 -4271.1413 329585.6008 -4268.4764 -4271.1413 LINE MINIMIZER BRACKET: DX 3.83266e-07 3.4494e-06 DU -3.3601e-06 0.00504446 DUDX -7.87634 -6.48067 6.06596 PRESSURE: 3211 -4390.32 -86.4616 -63.7264 -86.4616 -4394.59 -13.9459 -63.7264 -13.9459 -4020.53 GPRESSURE: 3211 -4393.88 -84.7315 -63.6516 -88.917 -4395.62 -12.6035 -63.6772 -14.4712 -4023.93 ENERGY: 3211 2597.8344 3614.4403 5553.6528 9.1515 -91066.7844 2398.4666 0.0000 0.0000 0.0000 -76893.2387 0.0000 -76893.2387 -76893.2387 0.0000 -4268.4768 -4271.1412 329585.6008 -4268.4768 -4271.1412 LINE MINIMIZER BRACKET: DX 3.83266e-07 3.4494e-07 DU -3.3601e-06 9.21973e-05 DUDX -7.87634 -6.48067 -5.225 PRESSURE: 3212 -4390.32 -86.4613 -63.7266 -86.4613 -4394.59 -13.9452 -63.7266 -13.9452 -4020.52 GPRESSURE: 3212 -4393.88 -84.731 -63.6516 -88.9165 -4395.62 -12.6024 -63.6768 -14.4704 -4023.93 ENERGY: 3212 2597.8345 3614.4399 5553.6528 9.1515 -91066.7835 2398.4660 0.0000 0.0000 0.0000 -76893.2388 0.0000 -76893.2388 -76893.2388 0.0000 -4268.4764 -4271.1413 329585.6008 -4268.4764 -4271.1413 LINE MINIMIZER REDUCING GRADIENT FROM 2960.55 TO 2.96055 PRESSURE: 3213 -4390.84 -86.9829 -62.2216 -86.9829 -4394.37 -13.3487 -62.2216 -13.3487 -4020.99 GPRESSURE: 3213 -4391.7 -85.3491 -62.3351 -89.667 -4393.33 -13.3905 -62.9786 -14.5323 -4020.9 ENERGY: 3213 2598.4119 3614.0596 5553.6482 9.1562 -91069.1300 2399.2580 0.0000 0.0000 0.0000 -76894.5960 0.0000 -76894.5960 -76894.5960 0.0000 -4268.7338 -4268.6458 329585.6008 -4268.7338 -4268.6458 PRESSURE: 3214 -4392.11 -87.4554 -60.6922 -87.4554 -4394.9 -12.7147 -60.6922 -12.7147 -4022.14 GPRESSURE: 3214 -4389.56 -85.9178 -61.0185 -90.3668 -4391.1 -14.1635 -62.2915 -14.5672 -4017.85 ENERGY: 3214 2599.5326 3613.8710 5553.6543 9.1737 -91071.4996 2400.1174 0.0000 0.0000 0.0000 -76895.1506 0.0000 -76895.1506 -76895.1506 0.0000 -4269.7156 -4266.1691 329585.6008 -4269.7156 -4266.1691 PRESSURE: 3215 -4396.9 -88.4911 -57.5164 -88.4911 -4398.12 -11.4002 -57.5164 -11.4002 -4026.66 GPRESSURE: 3215 -4385.39 -87.1581 -58.3787 -91.8514 -4386.72 -15.7367 -60.8914 -14.6571 -4011.82 ENERGY: 3215 2603.4166 3614.0686 5553.6985 9.2470 -91076.3466 2402.0432 0.0000 0.0000 0.0000 -76893.8726 0.0000 -76893.8726 -76893.8726 0.0000 -4273.8947 -4261.3116 329585.6008 -4273.8947 -4261.3116 LINE MINIMIZER BRACKET: DX 0.000593369 0.00118674 DU -0.554536 1.27797 DUDX -1623.46 -280.197 2431.01 PRESSURE: 3216 -4392.45 -87.5833 -60.3741 -87.5833 -4395.08 -12.6045 -60.3741 -12.6045 -4022.45 GPRESSURE: 3216 -4389.11 -86.0649 -60.7517 -90.5412 -4390.63 -14.3471 -62.1485 -14.5987 -4017.2 ENERGY: 3216 2599.8320 3613.8560 5553.6569 9.1789 -91071.9806 2400.3034 0.0000 0.0000 0.0000 -76895.1536 0.0000 -76895.1536 -76895.1536 0.0000 -4269.9955 -4265.6462 329585.6008 -4269.9955 -4265.6462 LINE MINIMIZER BRACKET: DX 0.000122514 0.00106422 DU -0.00298833 1.28096 DUDX -280.197 -1.85724 2431.01 LINE MINIMIZER REDUCING GRADIENT FROM 3533.66 TO 3.53366 PRESSURE: 3217 -4391.11 -86.3846 -60.993 -86.3846 -4394.77 -10.0845 -60.993 -10.0845 -4016.77 GPRESSURE: 3217 -4387.11 -84.6652 -61.143 -89.5432 -4389.46 -12.0362 -62.8286 -11.683 -4010.62 ENERGY: 3217 2600.6497 3612.9481 5553.5748 9.1667 -91074.0753 2401.1531 0.0000 0.0000 0.0000 -76896.5829 0.0000 -76896.5829 -76896.5829 0.0000 -4267.5506 -4262.3981 329585.6008 -4267.5506 -4262.3981 PRESSURE: 3218 -4390.63 -85.1699 -61.4948 -85.1699 -4395.14 -7.61512 -61.4948 -7.61512 -4011.91 GPRESSURE: 3218 -4385.15 -83.2578 -61.4551 -88.5298 -4388.17 -9.78272 -63.4306 -8.81527 -4004.03 ENERGY: 3218 2602.1899 3612.2731 5553.5037 9.1634 -91076.1290 2402.0831 0.0000 0.0000 0.0000 -76896.9159 0.0000 -76896.9159 -76896.9159 0.0000 -4265.8937 -4259.1162 329585.6008 -4265.8937 -4259.1162 PRESSURE: 3219 -4392.19 -82.8311 -62.3825 -82.8311 -4398.51 -2.63408 -62.3825 -2.63408 -4004.91 GPRESSURE: 3219 -4381.28 -80.5475 -62.0809 -86.5994 -4385.78 -5.2889 -64.6296 -3.07633 -3991.04 ENERGY: 3219 2607.4448 3611.6213 5553.3938 9.1836 -91080.3404 2404.1909 0.0000 0.0000 0.0000 -76894.5061 0.0000 -76894.5061 -76894.5061 0.0000 -4265.2043 -4252.7004 329585.6008 -4265.2043 -4252.7004 LINE MINIMIZER BRACKET: DX 0.000536537 0.00107307 DU -0.333045 2.40984 DUDX -1637.57 263.8 4090.48 PRESSURE: 3220 -4390.67 -85.3522 -61.4339 -85.3522 -4395.03 -7.97418 -61.4339 -7.97418 -4012.58 GPRESSURE: 3220 -4385.46 -83.4677 -61.4211 -88.6824 -4388.35 -10.1086 -63.3541 -9.23394 -4005.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 2601.9143 3612.3589 5553.5136 9.1634 -91075.8281 2401.9392 0.0000 0.0000 0.0000 -76896.9386 0.0000 -76896.9386 -76896.9386 0.0000 -4266.0940 -4259.6099 329585.6008 -4266.0940 -4259.6099 LINE MINIMIZER BRACKET: DX 0.00045653 8.00077e-05 DU -0.355769 0.0227249 DUDX -1637.57 -20.0721 263.8 PRESSURE: 3221 -4390.67 -85.3332 -61.4427 -85.3332 -4395.04 -7.93679 -61.4427 -7.93679 -4012.52 GPRESSURE: 3221 -4385.43 -83.4461 -61.4267 -88.6664 -4388.33 -10.0746 -63.3642 -9.19058 -4004.92 ENERGY: 3221 2601.9411 3612.3501 5553.5126 9.1634 -91075.8592 2401.9535 0.0000 0.0000 0.0000 -76896.9385 0.0000 -76896.9385 -76896.9385 0.0000 -4266.0744 -4259.5617 329585.6008 -4266.0744 -4259.5617 LINE MINIMIZER BRACKET: DX 0.00045653 8.00077e-06 DU -0.355769 0.000156878 DUDX -1637.57 -20.0721 8.30435 PRESSURE: 3222 -4390.67 -85.3456 -61.4376 -85.3456 -4395.03 -7.96419 -61.4376 -7.96419 -4012.57 GPRESSURE: 3222 -4385.46 -83.4606 -61.424 -88.6764 -4388.35 -10.0994 -63.3581 -9.22237 -4004.99 ENERGY: 3222 2601.9211 3612.3567 5553.5133 9.1634 -91075.8362 2401.9429 0.0000 0.0000 0.0000 -76896.9389 0.0000 -76896.9389 -76896.9389 0.0000 -4266.0893 -4259.5982 329585.6008 -4266.0893 -4259.5982 LINE MINIMIZER BRACKET: DX 2.0236e-06 5.97717e-06 DU -0.000222293 0.000379171 DUDX -20.0721 -12.8867 8.30435 PRESSURE: 3223 -4390.67 -85.3459 -61.4363 -85.3459 -4395.03 -7.96269 -61.4363 -7.96269 -4012.56 GPRESSURE: 3223 -4385.45 -83.4607 -61.4224 -88.6771 -4388.35 -10.0983 -63.3566 -9.22045 -4004.99 ENERGY: 3223 2601.9231 3612.3560 5553.5133 9.1634 -91075.8385 2401.9439 0.0000 0.0000 0.0000 -76896.9388 0.0000 -76896.9388 -76896.9388 0.0000 -4266.0879 -4259.5946 329585.6008 -4266.0879 -4259.5946 LINE MINIMIZER BRACKET: DX 2.0236e-06 5.97717e-07 DU -0.000222293 4.2401e-05 DUDX -20.0721 -12.8867 -10.7759 PRESSURE: 3224 -4390.67 -85.3456 -61.4376 -85.3456 -4395.03 -7.96419 -61.4376 -7.96419 -4012.57 GPRESSURE: 3224 -4385.46 -83.4606 -61.424 -88.6764 -4388.35 -10.0994 -63.3581 -9.22237 -4004.99 ENERGY: 3224 2601.9211 3612.3567 5553.5133 9.1634 -91075.8362 2401.9429 0.0000 0.0000 0.0000 -76896.9389 0.0000 -76896.9389 -76896.9389 0.0000 -4266.0893 -4259.5982 329585.6008 -4266.0893 -4259.5982 LINE MINIMIZER REDUCING GRADIENT FROM 3954.75 TO 3.95475 PRESSURE: 3225 -4385.58 -86.0517 -60.9825 -86.0517 -4391.57 -9.24216 -60.9825 -9.24216 -4013.9 GPRESSURE: 3225 -4383.28 -83.9322 -60.6421 -89.2446 -4387.22 -10.8411 -62.4478 -9.44982 -4006.98 ENERGY: 3225 2601.5945 3611.2586 5553.4136 9.1509 -91076.7476 2402.9833 0.0000 0.0000 0.0000 -76898.3465 0.0000 -76898.3465 -76898.3465 0.0000 -4263.6811 -4259.1595 329585.6008 -4263.6811 -4259.1595 PRESSURE: 3226 -4381.54 -86.7205 -60.4575 -86.7205 -4389.18 -10.5465 -60.4575 -10.5465 -4016.19 GPRESSURE: 3226 -4381.24 -84.3694 -59.8215 -89.7766 -4386.23 -11.6324 -61.5001 -9.72418 -4008.98 ENERGY: 3226 2601.9862 3610.3844 5553.3276 9.1606 -91077.7514 2404.1163 0.0000 0.0000 0.0000 -76898.7762 0.0000 -76898.7762 -76898.7762 0.0000 -4262.3020 -4258.8148 329585.6008 -4262.3020 -4258.8148 PRESSURE: 3227 -4376.48 -88.0347 -59.434 -88.0347 -4387.49 -12.9908 -59.434 -12.9908 -4023.83 GPRESSURE: 3227 -4377.36 -85.2277 -58.3248 -90.7996 -4384.57 -13.1437 -59.7465 -10.1643 -4013.23 ENERGY: 3227 2604.9236 3609.3085 5553.1967 9.2461 -91080.0204 2406.6691 0.0000 0.0000 0.0000 -76896.6763 0.0000 -76896.6763 -76896.6763 0.0000 -4262.6021 -4258.3874 329585.6008 -4262.6021 -4258.3874 LINE MINIMIZER BRACKET: DX 0.000505713 0.00101143 DU -0.429675 2.09988 DUDX -1923.98 109.294 4194.44 PRESSURE: 3228 -4381.92 -86.6548 -60.5147 -86.6548 -4389.42 -10.434 -60.5147 -10.434 -4015.92 GPRESSURE: 3228 -4381.46 -84.3262 -59.9091 -89.7252 -4386.36 -11.5683 -61.5965 -9.71401 -4008.78 ENERGY: 3228 2601.9148 3610.4618 5553.3356 9.1586 -91077.6671 2403.9988 0.0000 0.0000 0.0000 -76898.7975 0.0000 -76898.7975 -76898.7975 0.0000 -4262.4174 -4258.8685 329585.6008 -4262.4174 -4258.8685 LINE MINIMIZER BRACKET: DX 0.000455141 5.05713e-05 DU -0.450998 0.0213231 DUDX -1923.98 -94.0956 109.294 PRESSURE: 3229 -4381.88 -86.6629 -60.5038 -86.6629 -4389.39 -10.4457 -60.5038 -10.4457 -4015.95 GPRESSURE: 3229 -4381.44 -84.3324 -59.895 -89.7315 -4386.35 -11.5752 -61.581 -9.71537 -4008.8 ENERGY: 3229 2601.9216 3610.4539 5553.3348 9.1588 -91077.6775 2404.0105 0.0000 0.0000 0.0000 -76898.7979 0.0000 -76898.7979 -76898.7979 0.0000 -4262.4079 -4258.8659 329585.6008 -4262.4079 -4258.8659 LINE MINIMIZER BRACKET: DX 5.05713e-06 4.55141e-05 DU -0.000382939 0.0217061 DUDX -94.0956 -73.7657 109.294 PRESSURE: 3230 -4381.86 -86.6665 -60.4981 -86.6665 -4389.37 -10.456 -60.4981 -10.456 -4015.98 GPRESSURE: 3230 -4381.43 -84.334 -59.8865 -89.7336 -4386.34 -11.5814 -61.5717 -9.71698 -4008.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 2601.9278 3610.4469 5553.3341 9.1590 -91077.6893 2404.0210 0.0000 0.0000 0.0000 -76898.8006 0.0000 -76898.8006 -76898.8006 0.0000 -4262.4021 -4258.8659 329585.6008 -4262.4021 -4258.8659 LINE MINIMIZER BRACKET: DX 4.55141e-06 4.09627e-05 DU -0.00263067 0.0243367 DUDX -73.7657 -55.5008 109.294 PRESSURE: 3231 -4381.83 -86.6762 -60.4936 -86.6762 -4389.35 -10.4611 -60.4936 -10.4611 -4015.99 GPRESSURE: 3231 -4381.41 -84.342 -59.8795 -89.7422 -4386.33 -11.5824 -61.5645 -9.71386 -4008.83 ENERGY: 3231 2601.9334 3610.4406 5553.3334 9.1591 -91077.6935 2404.0305 0.0000 0.0000 0.0000 -76898.7965 0.0000 -76898.7965 -76898.7965 0.0000 -4262.3895 -4258.8582 329585.6008 -4262.3895 -4258.8582 LINE MINIMIZER BRACKET: DX 4.55141e-06 4.09627e-06 DU -0.00263067 0.004104 DUDX -73.7657 -55.5008 -39.0034 PRESSURE: 3232 -4381.86 -86.6665 -60.4981 -86.6665 -4389.37 -10.456 -60.4981 -10.456 -4015.98 GPRESSURE: 3232 -4381.43 -84.334 -59.8865 -89.7336 -4386.34 -11.5814 -61.5717 -9.71698 -4008.83 ENERGY: 3232 2601.9278 3610.4469 5553.3341 9.1590 -91077.6893 2404.0210 0.0000 0.0000 0.0000 -76898.8006 0.0000 -76898.8006 -76898.8006 0.0000 -4262.4021 -4258.8659 329585.6008 -4262.4021 -4258.8659 LINE MINIMIZER REDUCING GRADIENT FROM 3217.41 TO 3.21741 PRESSURE: 3233 -4378.52 -86.8037 -61.3518 -86.8037 -4388.84 -12.5014 -61.3518 -12.5014 -4011.1 GPRESSURE: 3233 -4381.15 -85.023 -60.659 -90.0542 -4388.69 -13.9693 -62.1916 -11.2961 -4007.22 ENERGY: 3233 2601.1722 3609.5138 5553.2977 9.1316 -91078.4037 2405.0987 0.0000 0.0000 0.0000 -76900.1897 0.0000 -76900.1897 -76900.1897 0.0000 -4259.4874 -4259.0180 329585.6008 -4259.4874 -4259.0180 PRESSURE: 3234 -4376.05 -86.8303 -62.1462 -86.8303 -4389.24 -14.5412 -62.1462 -14.5412 -4007.04 GPRESSURE: 3234 -4380.98 -85.609 -61.4052 -90.2654 -4391.23 -16.3751 -62.7808 -12.8819 -4005.67 ENERGY: 3234 2600.9812 3608.7647 5553.2739 9.1256 -91079.2298 2406.2485 0.0000 0.0000 0.0000 -76900.8360 0.0000 -76900.8360 -76900.8360 0.0000 -4257.4451 -4259.2950 329585.6008 -4257.4451 -4259.2950 PRESSURE: 3235 -4373.47 -87.0567 -63.6176 -87.0567 -4392.09 -18.5623 -63.6176 -18.5623 -4001.28 GPRESSURE: 3235 -4380.74 -86.9509 -62.89 -90.8369 -4396.13 -21.1865 -63.9628 -16.0433 -4002.68 ENERGY: 3235 2602.2962 3607.8190 5553.2641 9.1772 -91080.9102 2408.7712 0.0000 0.0000 0.0000 -76899.5825 0.0000 -76899.5825 -76899.5825 0.0000 -4255.6098 -4259.8489 329585.6008 -4255.6098 -4259.8489 LINE MINIMIZER BRACKET: DX 0.000559176 0.00111835 DU -0.646299 1.25346 DUDX -1756.22 -291.95 2653.5 PRESSURE: 3236 -4375.64 -86.8802 -62.3072 -86.8802 -4389.38 -14.9427 -62.3072 -14.9427 -4006.29 GPRESSURE: 3236 -4380.95 -85.7731 -61.5631 -90.3498 -4391.73 -16.8547 -62.9054 -13.1911 -4005.34 ENERGY: 3236 2601.0121 3608.6328 5553.2706 9.1270 -91079.3897 2406.4952 0.0000 0.0000 0.0000 -76900.8519 0.0000 -76900.8519 -76900.8519 0.0000 -4257.1025 -4259.3373 329585.6008 -4257.1025 -4259.3373 LINE MINIMIZER BRACKET: DX 0.000115555 0.0010028 DU -0.0159725 1.26943 DUDX -291.95 11.276 2653.5 PRESSURE: 3237 -4375.69 -86.8833 -62.2991 -86.8833 -4389.36 -14.9089 -62.2991 -14.9089 -4006.38 GPRESSURE: 3237 -4380.96 -85.7643 -61.556 -90.3494 -4391.67 -16.813 -62.9001 -13.1663 -4005.39 ENERGY: 3237 2601.0079 3608.6457 5553.2709 9.1268 -91079.3789 2406.4704 0.0000 0.0000 0.0000 -76900.8572 0.0000 -76900.8572 -76900.8572 0.0000 -4257.1415 -4259.3395 329585.6008 -4257.1415 -4259.3395 LINE MINIMIZER BRACKET: DX 0.000104 1.15555e-05 DU -0.0212077 0.00523518 DUDX -291.95 -19.0785 11.276 PRESSURE: 3238 -4375.69 -86.8835 -62.3 -86.8835 -4389.36 -14.9093 -62.3 -14.9093 -4006.37 GPRESSURE: 3238 -4380.97 -85.7659 -61.5567 -90.3499 -4391.67 -16.8142 -62.9009 -13.1661 -4005.39 ENERGY: 3238 2601.0083 3608.6444 5553.2708 9.1268 -91079.3837 2406.4729 0.0000 0.0000 0.0000 -76900.8605 0.0000 -76900.8605 -76900.8605 0.0000 -4257.1421 -4259.3438 329585.6008 -4257.1421 -4259.3438 LINE MINIMIZER BRACKET: DX 1.15555e-06 1.04e-05 DU -0.00329811 0.00853329 DUDX -19.0785 -16.019 11.276 PRESSURE: 3239 -4375.69 -86.8832 -62.3008 -86.8832 -4389.36 -14.9126 -62.3008 -14.9126 -4006.36 GPRESSURE: 3239 -4380.97 -85.7666 -61.5575 -90.3501 -4391.68 -16.8182 -62.9016 -13.1685 -4005.38 ENERGY: 3239 2601.0087 3608.6432 5553.2708 9.1268 -91079.3851 2406.4751 0.0000 0.0000 0.0000 -76900.8604 0.0000 -76900.8604 -76900.8604 0.0000 -4257.1390 -4259.3440 329585.6008 -4257.1390 -4259.3440 LINE MINIMIZER BRACKET: DX 1.15555e-06 1.04e-06 DU -0.00329811 0.000120713 DUDX -19.0785 -16.019 -13.2849 PRESSURE: 3240 -4375.69 -86.8835 -62.3 -86.8835 -4389.36 -14.9093 -62.3 -14.9093 -4006.37 GPRESSURE: 3240 -4380.97 -85.7659 -61.5567 -90.3499 -4391.67 -16.8142 -62.9009 -13.1661 -4005.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 2601.0083 3608.6444 5553.2708 9.1268 -91079.3837 2406.4729 0.0000 0.0000 0.0000 -76900.8605 0.0000 -76900.8605 -76900.8605 0.0000 -4257.1421 -4259.3438 329585.6008 -4257.1421 -4259.3438 LINE MINIMIZER REDUCING GRADIENT FROM 3528.21 TO 3.52821 PRESSURE: 3241 -4378.71 -84.7622 -65.5966 -84.7622 -4389.68 -12.099 -65.5966 -12.099 -4004.66 GPRESSURE: 3241 -4382.12 -84.0742 -63.4877 -88.6111 -4390.63 -14.7586 -65.5342 -10.0766 -4003.58 ENERGY: 3241 2600.9307 3608.7030 5553.2475 9.1201 -91081.7576 2407.4878 0.0000 0.0000 0.0000 -76902.2685 0.0000 -76902.2685 -76902.2685 0.0000 -4257.6856 -4258.7769 329585.6008 -4257.6856 -4258.7769 PRESSURE: 3242 -4382.62 -82.6793 -68.8078 -82.6793 -4390.89 -9.27691 -68.8078 -9.27691 -4003.84 GPRESSURE: 3242 -4383.36 -82.428 -65.3674 -86.9139 -4389.66 -12.7144 -68.1151 -6.98591 -4001.87 ENERGY: 3242 2601.4778 3608.9757 5553.2373 9.1273 -91084.2089 2408.5800 0.0000 0.0000 0.0000 -76902.8108 0.0000 -76902.8108 -76902.8108 0.0000 -4259.1193 -4258.2962 329585.6008 -4259.1193 -4258.2962 PRESSURE: 3243 -4393.05 -78.445 -74.9934 -78.445 -4395.6 -3.58908 -74.9934 -3.58908 -4004.6 GPRESSURE: 3243 -4385.97 -79.0833 -69.0075 -83.447 -4387.63 -8.66549 -73.152 -0.824184 -3998.41 ENERGY: 3243 2604.4595 3610.1633 5553.2568 9.1831 -91089.1446 2411.0049 0.0000 0.0000 0.0000 -76901.0771 0.0000 -76901.0771 -76901.0771 0.0000 -4264.4161 -4257.3371 329585.6008 -4264.4161 -4257.3371 LINE MINIMIZER BRACKET: DX 0.000525227 0.00105045 DU -0.54228 1.73373 DUDX -1822.28 -107.246 3356.21 PRESSURE: 3244 -4383.53 -82.2382 -69.4378 -82.2382 -4391.19 -8.71171 -69.4378 -8.71171 -4003.77 GPRESSURE: 3244 -4383.63 -82.0751 -65.7381 -86.5503 -4389.43 -12.3081 -68.6215 -6.37041 -4001.52 ENERGY: 3244 2601.6625 3609.0559 5553.2368 9.1304 -91084.6942 2408.8079 0.0000 0.0000 0.0000 -76902.8007 0.0000 -76902.8007 -76902.8007 0.0000 -4259.4960 -4258.1925 329585.6008 -4259.4960 -4258.1925 LINE MINIMIZER BRACKET: DX 0.000525227 0.000105045 DU -0.54228 0.0101221 DUDX -1822.28 -107.246 236.758 PRESSURE: 3245 -4382.87 -82.5696 -68.9739 -82.5696 -4390.95 -9.127 -68.9739 -9.127 -4003.83 GPRESSURE: 3245 -4383.44 -82.3411 -65.4649 -86.8247 -4389.59 -12.6057 -68.2484 -6.82258 -4001.78 ENERGY: 3245 2601.5240 3608.9960 5553.2371 9.1280 -91084.3381 2408.6397 0.0000 0.0000 0.0000 -76902.8132 0.0000 -76902.8132 -76902.8132 0.0000 -4259.2171 -4258.2703 329585.6008 -4259.2171 -4258.2703 LINE MINIMIZER BRACKET: DX 2.76656e-05 7.73799e-05 DU -0.00240705 0.0125291 DUDX -107.246 -16.6514 236.758 PRESSURE: 3246 -4382.94 -82.5337 -69.0256 -82.5337 -4390.97 -9.07887 -69.0256 -9.07887 -4003.82 GPRESSURE: 3246 -4383.46 -82.3116 -65.4978 -86.7945 -4389.57 -12.5698 -68.2909 -6.7706 -4001.76 ENERGY: 3246 2601.5373 3609.0018 5553.2371 9.1283 -91084.3751 2408.6564 0.0000 0.0000 0.0000 -76902.8142 0.0000 -76902.8142 -76902.8142 0.0000 -4259.2458 -4258.2640 329585.6008 -4259.2458 -4258.2640 LINE MINIMIZER BRACKET: DX 7.73799e-06 6.96419e-05 DU -0.00104744 0.0135765 DUDX -16.6514 8.66549 236.758 PRESSURE: 3247 -4382.93 -82.5353 -69.0217 -82.5353 -4390.97 -9.08392 -69.0217 -9.08392 -4003.82 GPRESSURE: 3247 -4383.46 -82.3125 -65.496 -86.7952 -4389.57 -12.5737 -68.288 -6.77596 -4001.76 ENERGY: 3247 2601.5359 3609.0012 5553.2371 9.1282 -91084.3698 2408.6548 0.0000 0.0000 0.0000 -76902.8125 0.0000 -76902.8125 -76902.8125 0.0000 -4259.2410 -4258.2627 329585.6008 -4259.2410 -4258.2627 LINE MINIMIZER BRACKET: DX 7.73799e-07 6.96419e-05 DU -0.0016991 0.0135765 DUDX 6.13248 8.66549 236.758 PRESSURE: 3248 -4382.94 -82.5337 -69.0256 -82.5337 -4390.97 -9.07887 -69.0256 -9.07887 -4003.82 GPRESSURE: 3248 -4383.46 -82.3116 -65.4978 -86.7945 -4389.57 -12.5698 -68.2909 -6.7706 -4001.76 ENERGY: 3248 2601.5373 3609.0018 5553.2371 9.1283 -91084.3751 2408.6564 0.0000 0.0000 0.0000 -76902.8142 0.0000 -76902.8142 -76902.8142 0.0000 -4259.2458 -4258.2640 329585.6008 -4259.2458 -4258.2640 LINE MINIMIZER REDUCING GRADIENT FROM 3822.09 TO 3.82209 PRESSURE: 3249 -4384.73 -83.2223 -70.3305 -83.2223 -4395.28 -8.45713 -70.3305 -8.45713 -4010.88 GPRESSURE: 3249 -4380.68 -82.1767 -65.1809 -86.789 -4390.8 -12.479 -69.1801 -5.75082 -4004.46 ENERGY: 3249 2601.8893 3609.9256 5553.2248 9.1319 -91087.9250 2409.5653 0.0000 0.0000 0.0000 -76904.1880 0.0000 -76904.1880 -76904.1880 0.0000 -4263.6287 -4258.6468 329585.6008 -4263.6287 -4258.6468 PRESSURE: 3250 -4387.39 -83.937 -71.6474 -83.937 -4400.45 -7.78534 -71.6474 -7.78534 -4018.83 GPRESSURE: 3250 -4377.88 -82.0829 -64.9033 -86.8192 -4392.01 -12.3623 -70.1128 -4.70322 -4007.2 TIMING: 3250 CPU: 1284.43, 0.384561/step Wall: 1284.43, 0.384561/step, 0.0801169 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3250 2602.9893 3611.0853 5553.2249 9.1458 -91091.4804 2410.5573 0.0000 0.0000 0.0000 -76904.4779 0.0000 -76904.4779 -76904.4779 0.0000 -4268.8904 -4259.0283 329585.6008 -4268.8904 -4259.0283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 WRITING COORDINATES TO DCD FILE AT STEP 3250 WRITING COORDINATES TO RESTART FILE AT STEP 3250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3251 -4395.89 -85.3863 -74.0647 -85.3863 -4413.8 -6.60407 -74.0647 -6.60407 -4037.54 GPRESSURE: 3251 -4372.75 -81.948 -64.2375 -86.9043 -4394.82 -12.3733 -71.8611 -2.85064 -4012.89 ENERGY: 3251 2607.4416 3614.1130 5553.2619 9.2043 -91098.9259 2412.8015 0.0000 0.0000 0.0000 -76902.1035 0.0000 -76902.1035 -76902.1035 0.0000 -4282.4123 -4260.1521 329585.6008 -4282.4123 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LINE MINIMIZER BRACKET: DX 0.000408899 9.09841e-06 DU -0.334867 0.00142197 DUDX -1749.05 -47.5829 -9.64366 PRESSURE: 3254 -4386.83 -83.8057 -71.4388 -83.8057 -4399.46 -7.90967 -71.4388 -7.90967 -4017.37 GPRESSURE: 3254 -4378.38 -82.0986 -64.9831 -86.8112 -4391.81 -12.385 -69.9737 -4.8964 -4006.75 ENERGY: 3254 2602.7333 3610.8566 5553.2240 9.1425 -91090.8497 2410.3705 0.0000 0.0000 0.0000 -76904.5229 0.0000 -76904.5229 -76904.5229 0.0000 -4267.8872 -4258.9781 329585.6008 -4267.8872 -4258.9781 LINE MINIMIZER REDUCING GRADIENT FROM 3572.2 TO 3.5722 PRESSURE: 3255 -4386.65 -84.7368 -71.3226 -84.7368 -4401.49 -7.77403 -71.3226 -7.77403 -4014.88 GPRESSURE: 3255 -4378.05 -82.0564 -65.2114 -86.3415 -4393.7 -12.2508 -70.442 -4.12908 -4003.37 ENERGY: 3255 2602.5577 3611.6620 5553.2399 9.1190 -91093.6470 2411.1277 0.0000 0.0000 0.0000 -76905.9407 0.0000 -76905.9407 -76905.9407 0.0000 -4267.6753 -4258.3736 329585.6008 -4267.6753 -4258.3736 PRESSURE: 3256 -4387.28 -85.6739 -71.1194 -85.6739 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-3.30964 -3999.39 ENERGY: 3258 2603.1692 3612.9172 5553.2773 9.1170 -91097.0357 2412.1367 0.0000 0.0000 0.0000 -76906.4182 0.0000 -76906.4182 -76906.4182 0.0000 -4268.5171 -4257.6724 329585.6008 -4268.5171 -4257.6724 LINE MINIMIZER BRACKET: DX 0.00010347 0.000931233 DU -0.0115867 1.69578 DUDX -78.7771 271.482 3432.56 PRESSURE: 3259 -4387.47 -85.7973 -71.07 -85.7973 -4404.71 -7.70848 -71.07 -7.70848 -4013.07 GPRESSURE: 3259 -4377.72 -82.0391 -65.3858 -85.8345 -4395.76 -12.2049 -70.8877 -3.36865 -3999.61 ENERGY: 3259 2603.1082 3612.8344 5553.2746 9.1163 -91096.8220 2412.0741 0.0000 0.0000 0.0000 -76906.4143 0.0000 -76906.4143 -76906.4143 0.0000 -4268.4192 -4257.6982 329585.6008 -4268.4192 -4257.6982 LDB: ============= START OF LOAD BALANCING ============== 1288.91 LDB: ============== END OF LOAD BALANCING =============== 1288.91 LDB: =============== DONE WITH MIGRATION ================ 1288.91 LINE MINIMIZER BRACKET: DX 3.66272e-05 0.000931233 DU -0.00390925 1.69578 DUDX 147.542 271.482 3432.56 PRESSURE: 3260 -4387.59 -85.8605 -71.0489 -85.8605 -4404.96 -7.69241 -71.0489 -7.69241 -4013 GPRESSURE: 3260 -4377.73 -82.0358 -65.3925 -85.7997 -4395.9 -12.1924 -70.9107 -3.30964 -3999.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 2603.1692 3612.9172 5553.2773 9.1170 -91097.0357 2412.1367 0.0000 0.0000 0.0000 -76906.4182 0.0000 -76906.4182 -76906.4182 0.0000 -4268.5171 -4257.6724 329585.6008 -4268.5171 -4257.6724 LINE MINIMIZER REDUCING GRADIENT FROM 3432.11 TO 3.43211 PRESSURE: 3261 -4383.69 -84.5547 -69.7803 -84.5547 -4403.09 -6.60021 -69.7803 -6.60021 -4008.4 GPRESSURE: 3261 -4378.73 -81.3147 -65.2806 -84.237 -4396.73 -10.8779 -70.1569 -2.02146 -3999.02 ENERGY: 3261 2602.0292 3613.3582 5553.3245 9.1138 -91098.5714 2412.9946 0.0000 0.0000 0.0000 -76907.7510 0.0000 -76907.7510 -76907.7510 0.0000 -4265.0579 -4258.1582 329585.6008 -4265.0579 -4258.1582 PRESSURE: 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-82.5228 -4397.66 -9.47644 -69.1964 -0.665591 -3998.7 ENERGY: 3266 2601.4513 3614.0304 5553.3900 9.1321 -91100.2671 2414.0005 0.0000 0.0000 0.0000 -76908.2628 0.0000 -76908.2628 -76908.2628 0.0000 -4262.3287 -4258.7195 329585.6008 -4262.3287 -4258.7195 LINE MINIMIZER BRACKET: DX 7.20453e-06 6.48408e-05 DU -0.00343933 0.0252637 DUDX -43.5492 -19.6934 194.759 PRESSURE: 3267 -4380.42 -83.08 -68.2301 -83.08 -4402.09 -5.4006 -68.2301 -5.4006 -4004.38 GPRESSURE: 3267 -4379.81 -80.4969 -65.0095 -82.5005 -4397.67 -9.45915 -69.1915 -0.648915 -3998.68 ENERGY: 3267 2601.4484 3614.0398 5553.3908 9.1325 -91100.2840 2414.0132 0.0000 0.0000 0.0000 -76908.2592 0.0000 -76908.2592 -76908.2592 0.0000 -4262.2970 -4258.7218 329585.6008 -4262.2970 -4258.7218 LINE MINIMIZER BRACKET: DX 7.20453e-06 6.48408e-06 DU -0.00343933 0.0036568 DUDX -43.5492 -19.6934 1.7215 LINE MINIMIZER REDUCING GRADIENT FROM 3479.54 TO 3.47954 PRESSURE: 3268 -4374.72 -83.1405 -68.1406 -83.1405 -4400.06 -5.69049 -68.1406 -5.69049 -4004.47 GPRESSURE: 3268 -4377.15 -81.4925 -65.1705 -83.2063 -4398.81 -9.8951 -69.2854 -1.74067 -4003.15 ENERGY: 3268 2600.4518 3614.2697 5553.3896 9.1618 -91101.7036 2414.8090 0.0000 0.0000 0.0000 -76909.6218 0.0000 -76909.6218 -76909.6218 0.0000 -4259.7507 -4259.7018 329585.6008 -4259.7507 -4259.7018 PRESSURE: 3269 -4369.87 -83.2067 -67.9246 -83.2067 -4398.79 -5.99194 -67.9246 -5.99194 -4005.34 GPRESSURE: 3269 -4374.52 -82.5013 -65.2288 -83.9201 -4399.9 -10.3671 -69.2767 -2.86989 -4007.65 ENERGY: 3269 2600.0525 3614.6625 5553.3982 9.2012 -91103.1420 2415.6813 0.0000 0.0000 0.0000 -76910.1463 0.0000 -76910.1463 -76910.1463 0.0000 -4257.9984 -4260.6880 329585.6008 -4257.9984 -4260.6880 PRESSURE: 3270 -4362.8 -83.2638 -67.4126 -83.2638 -4398.9 -6.54303 -67.4126 -6.54303 -4009.53 GPRESSURE: 3270 -4369.48 -84.4942 -65.3556 -85.2855 -4402.32 -11.3415 -69.2601 -5.17331 -4016.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 2601.0558 3615.9371 5553.4445 9.3102 -91106.2545 2417.6651 0.0000 0.0000 0.0000 -76908.8418 0.0000 -76908.8418 -76908.8418 0.0000 -4257.0775 -4262.8707 329585.6008 -4257.0775 -4262.8707 LINE MINIMIZER BRACKET: DX 0.000513235 0.00102647 DU -0.524576 1.30453 DUDX -1902.25 -317.413 2883.09 PRESSURE: 3271 -4369 -83.2184 -67.8848 -83.2184 -4398.65 -6.04137 -67.8848 -6.04137 -4005.62 GPRESSURE: 3271 -4374 -82.7048 -65.2475 -84.0625 -4400.13 -10.453 -69.2836 -3.08918 -4008.56 ENERGY: 3271 2600.0445 3614.7606 5553.4011 9.2103 -91103.4430 2415.8652 0.0000 0.0000 0.0000 -76910.1614 0.0000 -76910.1614 -76910.1614 0.0000 -4257.7561 -4260.8987 329585.6008 -4257.7561 -4260.8987 LINE MINIMIZER BRACKET: DX 0.000102647 0.000923822 DU -0.0150446 1.31957 DUDX -317.413 0.585693 2883.09 LINE MINIMIZER REDUCING GRADIENT FROM 4356.34 TO 4.35634 PRESSURE: 3272 -4369.84 -82.5898 -67.2417 -82.5898 -4393.11 -6.3476 -67.2417 -6.3476 -4000.47 GPRESSURE: 3272 -4373.24 -82.4611 -65.3611 -83.5917 -4395.39 -10.9266 -69.4895 -4.25154 -4004.55 ENERGY: 3272 2600.1602 3614.9350 5553.3077 9.2321 -91105.9824 2416.6014 0.0000 0.0000 0.0000 -76911.7461 0.0000 -76911.7461 -76911.7461 0.0000 -4254.4737 -4257.7288 329585.6008 -4254.4737 -4257.7288 PRESSURE: 3273 -4371.63 -82.0257 -66.388 -82.0257 -4388.41 -6.59286 -66.388 -6.59286 -3996.24 GPRESSURE: 3273 -4372.44 -82.2954 -65.2862 -83.189 -4390.49 -11.3643 -69.5085 -5.37864 -4000.53 ENERGY: 3273 2600.9412 3615.3168 5553.2254 9.2649 -91108.4802 2417.4355 0.0000 0.0000 0.0000 -76912.2964 0.0000 -76912.2964 -76912.2964 0.0000 -4252.0906 -4254.4858 329585.6008 -4252.0906 -4254.4858 PRESSURE: 3274 -4378.4 -80.9675 -64.74 -80.9675 -4382.27 -7.08285 -64.74 -7.08285 -3990.68 GPRESSURE: 3274 -4371.03 -82.0859 -65.2735 -82.4601 -4380.96 -12.2996 -69.668 -7.70505 -3992.57 ENERGY: 3274 2604.5118 3616.7025 5553.0944 9.3637 -91113.7225 2419.4105 0.0000 0.0000 0.0000 -76910.6395 0.0000 -76910.6395 -76910.6395 0.0000 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-4254.0707 329585.6008 -4251.8620 -4254.0707 LINE MINIMIZER BRACKET: DX 5.96776e-05 3.14134e-05 DU -0.00978326 0.0025858 DUDX -239.035 32.5738 175.635 PRESSURE: 3277 -4371.91 -81.9726 -66.2883 -81.9726 -4387.93 -6.62423 -66.2883 -6.62423 -3995.81 GPRESSURE: 3277 -4372.35 -82.2902 -65.2788 -83.154 -4389.92 -11.4194 -69.5134 -5.51594 -4000.06 ENERGY: 3277 2601.0773 3615.3755 5553.2165 9.2695 -91108.7816 2417.5405 0.0000 0.0000 0.0000 -76912.3024 0.0000 -76912.3024 -76912.3024 0.0000 -4251.8800 -4254.1082 329585.6008 -4251.8800 -4254.1082 LINE MINIMIZER BRACKET: DX 5.96776e-06 3.14134e-05 DU -0.00374655 0.0025858 DUDX 5.2489 32.5738 175.635 PRESSURE: 3278 -4371.95 -81.9665 -66.2766 -81.9665 -4387.88 -6.63081 -66.2766 -6.63081 -3995.76 GPRESSURE: 3278 -4372.35 -82.2899 -65.2772 -83.1502 -4389.86 -11.4284 -69.5128 -5.53493 -4000.01 ENERGY: 3278 2601.0930 3615.3822 5553.2155 9.2701 -91108.8191 2417.5522 0.0000 0.0000 0.0000 -76912.3062 0.0000 -76912.3062 -76912.3062 0.0000 -4251.8620 -4254.0707 329585.6008 -4251.8620 -4254.0707 LINE MINIMIZER REDUCING GRADIENT FROM 3923.07 TO 3.92307 PRESSURE: 3279 -4371.31 -82.4702 -65.3744 -82.4702 -4385.85 -7.03745 -65.3744 -7.03745 -3995.12 GPRESSURE: 3279 -4370.02 -82.9176 -65.4381 -83.1399 -4387.1 -11.1737 -69.5583 -5.95759 -3996.93 ENERGY: 3279 2601.4425 3615.1905 5553.0785 9.2548 -91111.0946 2418.3829 0.0000 0.0000 0.0000 -76913.7455 0.0000 -76913.7455 -76913.7455 0.0000 -4250.7613 -4251.3511 329585.6008 -4250.7613 -4251.3511 LDB: ============= START OF LOAD BALANCING ============== 1296.54 LDB: ============== END OF LOAD BALANCING =============== 1296.54 LDB: =============== DONE WITH MIGRATION ================ 1296.54 PRESSURE: 3280 -4371.65 -82.9447 -64.484 -82.9447 -4384.67 -7.5275 -64.484 -7.5275 -3995.21 GPRESSURE: 3280 -4367.74 -83.5271 -65.6344 -83.0999 -4384.29 -11.025 -69.6398 -6.48026 -3993.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 2602.4619 3615.2244 5552.9553 9.2540 -91113.3503 2419.3038 0.0000 0.0000 0.0000 -76914.1508 0.0000 -76914.1508 -76914.1508 0.0000 -4250.5116 -4248.5844 329585.6008 -4250.5116 -4248.5844 PRESSURE: 3281 -4374.98 -83.8746 -62.4725 -83.8746 -4385.2 -8.40618 -62.4725 -8.40618 -3998.12 GPRESSURE: 3281 -4363.11 -84.7542 -65.8732 -83.0042 -4378.8 -10.6878 -69.6342 -7.50362 -3987.46 ENERGY: 3281 2606.5110 3615.9697 5552.7501 9.2957 -91117.9844 2421.4287 0.0000 0.0000 0.0000 -76912.0293 0.0000 -76912.0293 -76912.0293 0.0000 -4252.7674 -4243.1246 329585.6008 -4252.7674 -4243.1246 LINE MINIMIZER BRACKET: DX 0.000476472 0.000952944 DU -0.405372 2.12158 DUDX -1897.11 133.087 4219.18 PRESSURE: 3282 -4371.61 -82.9046 -64.5686 -82.9046 -4384.75 -7.45506 -64.5686 -7.45506 -3995.16 GPRESSURE: 3282 -4368 -83.4734 -65.6103 -83.1126 -4384.57 -11.0153 -69.6261 -6.40252 -3994.04 ENERGY: 3282 2602.3299 3615.2109 5552.9670 9.2534 -91113.1318 2419.2076 0.0000 0.0000 0.0000 -76914.1630 0.0000 -76914.1630 -76914.1630 0.0000 -4250.5055 -4248.8712 329585.6008 -4250.5055 -4248.8712 LINE MINIMIZER BRACKET: DX 0.000428825 4.76472e-05 DU -0.417563 0.0121911 DUDX -1897.11 -70.2307 133.087 PRESSURE: 3283 -4371.6 -82.9135 -64.5588 -82.9135 -4384.75 -7.46623 -64.5588 -7.46623 -3995.16 GPRESSURE: 3283 -4367.96 -83.4831 -65.6111 -83.1157 -4384.55 -11.0207 -69.627 -6.41367 -3994 ENERGY: 3283 2602.3438 3615.2122 5552.9657 9.2534 -91113.1530 2419.2179 0.0000 0.0000 0.0000 -76914.1599 0.0000 -76914.1599 -76914.1599 0.0000 -4250.5032 -4248.8375 329585.6008 -4250.5032 -4248.8375 LINE MINIMIZER BRACKET: DX 0.000428825 5.13092e-06 DU -0.417563 0.00310671 DUDX -1897.11 -70.2307 -48.2758 PRESSURE: 3284 -4371.61 -82.9046 -64.5686 -82.9046 -4384.75 -7.45506 -64.5686 -7.45506 -3995.16 GPRESSURE: 3284 -4368 -83.4734 -65.6103 -83.1126 -4384.57 -11.0153 -69.6261 -6.40252 -3994.04 ENERGY: 3284 2602.3299 3615.2109 5552.9670 9.2534 -91113.1318 2419.2076 0.0000 0.0000 0.0000 -76914.1630 0.0000 -76914.1630 -76914.1630 0.0000 -4250.5055 -4248.8712 329585.6008 -4250.5055 -4248.8712 LINE MINIMIZER REDUCING GRADIENT FROM 3096.46 TO 3.09646 PRESSURE: 3285 -4367.22 -84.3838 -66.3637 -84.3838 -4384 -6.74365 -66.3637 -6.74365 -3995.64 GPRESSURE: 3285 -4366.49 -85.1676 -67.2196 -84.4423 -4385.21 -8.86489 -71.414 -4.97564 -3995.18 ENERGY: 3285 2601.7893 3614.2423 5552.8618 9.2066 -91113.5691 2420.0458 0.0000 0.0000 0.0000 -76915.4233 0.0000 -76915.4233 -76915.4233 0.0000 -4248.9553 -4248.9606 329585.6008 -4248.9553 -4248.9606 PRESSURE: 3286 -4363.61 -85.8154 -68.1215 -85.8154 -4383.81 -6.09175 -68.1215 -6.09175 -3996.81 GPRESSURE: 3286 -4365.06 -86.8278 -68.8216 -85.7334 -4385.72 -6.79244 -73.1779 -3.61207 -3996.38 ENERGY: 3286 2601.8006 3613.4809 5552.7692 9.1804 -91114.0035 2420.9513 0.0000 0.0000 0.0000 -76915.8212 0.0000 -76915.8212 -76915.8212 0.0000 -4248.0769 -4249.0521 329585.6008 -4248.0769 -4249.0521 PRESSURE: 3287 -4358.65 -88.8097 -71.5812 -88.8097 -4385.82 -4.58555 -71.5812 -4.58555 -4001.13 GPRESSURE: 3287 -4362.42 -90.3173 -72.0462 -88.4515 -4387.04 -2.46086 -76.7177 -0.740814 -3998.85 ENERGY: 3287 2603.4750 3612.5803 5552.6224 9.1905 -91115.0380 2422.9723 0.0000 0.0000 0.0000 -76914.1977 0.0000 -76914.1977 -76914.1977 0.0000 -4248.5334 -4249.4373 329585.6008 -4248.5334 -4249.4373 LINE MINIMIZER BRACKET: DX 0.000537593 0.00107519 DU -0.397809 1.62347 DUDX -1564.73 -31.4971 3044.65 PRESSURE: 3288 -4362.93 -86.1225 -68.4441 -86.1225 -4383.84 -5.95464 -68.4441 -5.95464 -3997.06 GPRESSURE: 3288 -4364.74 -87.1784 -69.1173 -86.0125 -4385.8 -6.3709 -73.5057 -3.33585 -3996.56 ENERGY: 3288 2601.8689 3613.3535 5552.7523 9.1776 -91114.0583 2421.1407 0.0000 0.0000 0.0000 -76915.7654 0.0000 -76915.7654 -76915.7654 0.0000 -4247.9444 -4249.0326 329585.6008 -4247.9444 -4249.0326 LINE MINIMIZER BRACKET: DX 0.000537593 0.000107519 DU -0.397809 0.0558011 DUDX -1564.73 -31.4971 275.603 PRESSURE: 3289 -4363.54 -85.8516 -68.1522 -85.8516 -4383.82 -6.08154 -68.1522 -6.08154 -3996.83 GPRESSURE: 3289 -4365.03 -86.8682 -68.8496 -85.7669 -4385.73 -6.75344 -73.2093 -3.58805 -3996.4 ENERGY: 3289 2601.8064 3613.4678 5552.7675 9.1801 -91114.0097 2420.9702 0.0000 0.0000 0.0000 -76915.8178 0.0000 -76915.8178 -76915.8178 0.0000 -4248.0633 -4249.0509 329585.6008 -4248.0633 -4249.0509 LINE MINIMIZER BRACKET: DX 0.000537593 1.07519e-05 DU -0.397809 0.00333899 DUDX -1564.73 -31.4971 -0.811128 PRESSURE: 3290 -4363.61 -85.8154 -68.1215 -85.8154 -4383.81 -6.09175 -68.1215 -6.09175 -3996.81 GPRESSURE: 3290 -4365.06 -86.8278 -68.8216 -85.7334 -4385.72 -6.79244 -73.1779 -3.61207 -3996.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 2601.8006 3613.4809 5552.7692 9.1804 -91114.0035 2420.9513 0.0000 0.0000 0.0000 -76915.8212 0.0000 -76915.8212 -76915.8212 0.0000 -4248.0769 -4249.0521 329585.6008 -4248.0769 -4249.0521 LINE MINIMIZER REDUCING GRADIENT FROM 3214.48 TO 3.21448 PRESSURE: 3291 -4365.11 -86.3341 -67.5822 -86.3341 -4381.25 -7.41872 -67.5822 -7.41872 -3991.55 GPRESSURE: 3291 -4367.88 -86.8886 -67.4795 -85.886 -4384.37 -6.88565 -72.0913 -4.18409 -3993.9 ENERGY: 3291 2601.5778 3612.3029 5552.6835 9.1558 -91114.4514 2421.7183 0.0000 0.0000 0.0000 -76917.0130 0.0000 -76917.0130 -76917.0130 0.0000 -4245.9675 -4248.7139 329585.6008 -4245.9675 -4248.7139 PRESSURE: 3292 -4367.43 -86.7278 -66.9727 -86.7278 -4379.5 -8.7475 -66.9727 -8.7475 -3987.07 GPRESSURE: 3292 -4370.82 -86.8396 -66.0887 -85.9147 -4383.13 -6.98135 -70.9488 -4.75913 -3991.56 ENERGY: 3292 2601.9812 3611.3371 5552.6084 9.1506 -91114.9992 2422.5564 0.0000 0.0000 0.0000 -76917.3655 0.0000 -76917.3655 -76917.3655 0.0000 -4244.6672 -4248.5042 329585.6008 -4244.6672 -4248.5042 PRESSURE: 3293 -4374.34 -87.545 -65.6596 -87.545 -4378.14 -11.4635 -65.6596 -11.4635 -3980.29 GPRESSURE: 3293 -4376.84 -86.8082 -63.29 -86.0182 -4380.7 -7.25374 -68.6208 -6.00163 -3987.1 ENERGY: 3293 2604.6725 3610.0412 5552.4904 9.1983 -91116.1980 2424.4540 0.0000 0.0000 0.0000 -76915.3416 0.0000 -76915.3416 -76915.3416 0.0000 -4244.2568 -4248.2136 329585.6008 -4244.2568 -4248.2136 LINE MINIMIZER BRACKET: DX 0.00051928 0.00103856 DU -0.352537 2.02393 DUDX -1481.65 256.554 3756.23 PRESSURE: 3294 -4367.08 -86.6741 -67.0701 -86.6741 -4379.68 -8.56834 -67.0701 -8.56834 -3987.64 GPRESSURE: 3294 -4370.42 -86.8468 -66.2903 -85.9101 -4383.28 -6.97171 -71.1186 -4.68181 -3991.88 ENERGY: 3294 2601.8888 3611.4570 5552.6180 9.1501 -91114.9195 2422.4372 0.0000 0.0000 0.0000 -76917.3683 0.0000 -76917.3683 -76917.3683 0.0000 -4244.7993 -4248.5260 329585.6008 -4244.7993 -4248.5260 LINE MINIMIZER BRACKET: DX 0.000448072 7.12082e-05 DU -0.355278 0.00274159 DUDX -1481.65 17.7059 256.554 PRESSURE: 3295 -4366.89 -86.6495 -67.1284 -86.6495 -4379.84 -8.44792 -67.1284 -8.44792 -3988 GPRESSURE: 3295 -4370.2 -86.8599 -66.4146 -85.9156 -4383.41 -6.95833 -71.2232 -4.62595 -3992.07 ENERGY: 3295 2601.8367 3611.5345 5552.6242 9.1501 -91114.8873 2422.3629 0.0000 0.0000 0.0000 -76917.3789 0.0000 -76917.3789 -76917.3789 0.0000 -4244.9101 -4248.5612 329585.6008 -4244.9101 -4248.5612 LINE MINIMIZER BRACKET: DX 0.000403264 4.48072e-05 DU -0.365916 0.0106372 DUDX -1481.65 -132.424 17.7059 PRESSURE: 3296 -4366.92 -86.6495 -67.1134 -86.6495 -4379.8 -8.46738 -67.1134 -8.46738 -3987.93 GPRESSURE: 3296 -4370.23 -86.8531 -66.3876 -85.91 -4383.38 -6.95836 -71.1993 -4.63348 -3992.03 ENERGY: 3296 2601.8457 3611.5205 5552.6231 9.1501 -91114.8853 2422.3762 0.0000 0.0000 0.0000 -76917.3697 0.0000 -76917.3697 -76917.3697 0.0000 -4244.8808 -4248.5458 329585.6008 -4244.8808 -4248.5458 LINE MINIMIZER BRACKET: DX 0.000403264 8.02213e-06 DU -0.365916 0.00919418 DUDX -1481.65 -132.424 -105.573 PRESSURE: 3297 -4366.89 -86.6495 -67.1284 -86.6495 -4379.84 -8.44792 -67.1284 -8.44792 -3988 GPRESSURE: 3297 -4370.2 -86.8599 -66.4146 -85.9156 -4383.41 -6.95833 -71.2232 -4.62595 -3992.07 ENERGY: 3297 2601.8367 3611.5345 5552.6242 9.1501 -91114.8873 2422.3629 0.0000 0.0000 0.0000 -76917.3789 0.0000 -76917.3789 -76917.3789 0.0000 -4244.9101 -4248.5612 329585.6008 -4244.9101 -4248.5612 LINE MINIMIZER REDUCING GRADIENT FROM 3352.13 TO 3.35213 PRESSURE: 3298 -4370.03 -87.6131 -67.1211 -87.6131 -4383.96 -9.16091 -67.1211 -9.16091 -3992.79 GPRESSURE: 3298 -4369.57 -86.7696 -65.6048 -85.9482 -4385.37 -7.29763 -70.1776 -5.44478 -3995.2 ENERGY: 3298 2602.3299 3610.9571 5552.5548 9.1590 -91117.1352 2423.3421 0.0000 0.0000 0.0000 -76918.7922 0.0000 -76918.7922 -76918.7922 0.0000 -4248.9261 -4250.0476 329585.6008 -4248.9261 -4250.0476 PRESSURE: 3299 -4374.03 -88.5641 -67.1029 -88.5641 -4388.75 -9.87264 -67.1029 -9.87264 -3998.18 GPRESSURE: 3299 -4369.1 -86.6742 -64.8076 -85.964 -4387.29 -7.64292 -69.1395 -6.27086 -3998.29 ENERGY: 3299 2603.2784 3610.5231 5552.4918 9.1747 -91119.4287 2424.3946 0.0000 0.0000 0.0000 -76919.5661 0.0000 -76919.5661 -76919.5661 0.0000 -4253.6519 -4251.5615 329585.6008 -4253.6519 -4251.5615 PRESSURE: 3300 -4384.06 -90.4161 -66.9705 -90.4161 -4400.48 -11.317 -66.9705 -11.317 -4011.04 GPRESSURE: 3300 -4368.05 -86.4537 -63.1721 -85.9477 -4391.21 -8.37789 -67.0175 -7.98145 -4004.63 TIMING: 3300 CPU: 1303.54, 0.382059/step Wall: 1303.54, 0.382059/step, 0.0742892 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300 2606.5510 3610.0848 5552.3849 9.2267 -91124.1236 2426.7274 0.0000 0.0000 0.0000 -76919.1488 0.0000 -76919.1488 -76919.1488 0.0000 -4265.1915 -4254.6305 329585.6008 -4265.1915 -4254.6305 LINE MINIMIZER BRACKET: DX 0.000512299 0.0010246 DU -0.77386 0.41727 DUDX -2092.02 -824.788 1737.78 PRESSURE: 3301 -4377.08 -89.208 -67.1229 -89.208 -4392.37 -10.3452 -67.1229 -10.3452 -4002.18 GPRESSURE: 3301 -4368.76 -86.6212 -64.3159 -85.9799 -4388.6 -7.87608 -68.4838 -6.82836 -4000.4 ENERGY: 3301 2604.1690 3610.3126 5552.4532 9.1891 -91120.9908 2425.1410 0.0000 0.0000 0.0000 -76919.7259 0.0000 -76919.7259 -76919.7259 0.0000 -4257.2125 -4252.5881 329585.6008 -4257.2125 -4252.5881 LINE MINIMIZER BRACKET: DX 0.000342958 0.00068164 DU -0.159849 0.57712 DUDX -824.788 28.546 1737.78 PRESSURE: 3302 -4376.74 -89.1378 -67.1301 -89.1378 -4392.01 -10.3138 -67.1301 -10.3138 -4001.79 GPRESSURE: 3302 -4368.78 -86.62 -64.3744 -85.9728 -4388.48 -7.86898 -68.5582 -6.78936 -4000.21 ENERGY: 3302 2604.0707 3610.3307 5552.4569 9.1875 -91120.8367 2425.0649 0.0000 0.0000 0.0000 -76919.7260 0.0000 -76919.7260 -76919.7260 0.0000 -4256.8457 -4252.4880 329585.6008 -4256.8457 -4252.4880 LINE MINIMIZER BRACKET: DX 0.000308662 3.42958e-05 DU -0.159878 2.83039e-05 DUDX -824.788 -56.9514 28.546 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4863.02 TO 4.86302 PRESSURE: 3303 -4362.56 -79.6479 -84.6734 -79.6479 -4365.74 25.1312 -84.6734 25.1312 -3993.51 GPRESSURE: 3303 -4369 -91.9219 -89.6643 -89.865 -4352.05 24.9704 -86.5706 22.9057 -3987.84 ENERGY: 3303 2636.1574 3623.7509 5552.5237 9.4195 -91127.4504 2425.5391 0.0000 0.0000 0.0000 -76880.0597 0.0000 -76880.0597 -76880.0597 0.0000 -4240.6063 -4236.2930 329585.6008 -4240.6063 -4236.2930 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 39.6662 DUDX -4863.02 -4863.02 24226.8 PRESSURE: 3304 -4373.04 -87.5514 -70.1564 -87.5514 -4386.31 -4.1338 -70.1564 -4.1338 -3999.1 GPRESSURE: 3304 -4368 -87.5077 -68.7044 -86.6235 -4381.57 -2.15796 -71.6761 -1.59857 -3997.41 ENERGY: 3304 2602.8880 3611.0743 5552.4237 9.1415 -91121.9217 2425.0299 0.0000 0.0000 0.0000 -76921.3643 0.0000 -76921.3643 -76921.3643 0.0000 -4252.8146 -4248.9924 329585.6008 -4252.8146 -4248.9924 LINE MINIMIZER BRACKET: DX 0.000684633 0.00341137 DU -1.63835 41.3046 DUDX -4863.02 -5.98791 24226.8 PRESSURE: 3305 -4371.43 -86.7603 -71.6505 -86.7603 -4383.67 -1.10254 -71.6505 -1.10254 -3997.97 GPRESSURE: 3305 -4367.77 -87.9487 -70.847 -86.9478 -4378.26 0.644377 -73.2137 0.94383 -3996.14 ENERGY: 3305 2603.2781 3611.6701 5552.4138 9.1312 -91122.4817 2425.0296 0.0000 0.0000 0.0000 -76920.9590 0.0000 -76920.9590 -76920.9590 0.0000 -4251.0225 -4247.3880 329585.6008 -4251.0225 -4247.3880 LINE MINIMIZER BRACKET: DX 0.000684633 0.000341137 DU -1.63835 0.405287 DUDX -4863.02 -5.98791 2414.95 PRESSURE: 3306 -4372.87 -87.4722 -70.3065 -87.4722 -4386.04 -3.82923 -70.3065 -3.82923 -3998.98 GPRESSURE: 3306 -4367.98 -87.5517 -68.9192 -86.6561 -4381.24 -1.87643 -71.8309 -1.34297 -3997.28 ENERGY: 3306 2602.8977 3611.1271 5552.4225 9.1401 -91121.9801 2425.0294 0.0000 0.0000 0.0000 -76921.3634 0.0000 -76921.3634 -76921.3634 0.0000 -4252.6326 -4248.8315 329585.6008 -4252.6326 -4248.8315 LINE MINIMIZER BRACKET: DX 0.000684633 3.41137e-05 DU -1.63835 0.000896201 DUDX -4863.02 -5.98791 236.083 PRESSURE: 3307 -4373.02 -87.5432 -70.1719 -87.5432 -4386.28 -4.10251 -70.1719 -4.10251 -3999.09 GPRESSURE: 3307 -4368 -87.5117 -68.7264 -86.6264 -4381.54 -2.12907 -71.6922 -1.57216 -3997.39 ENERGY: 3307 2602.8887 3611.0795 5552.4235 9.1414 -91121.9277 2425.0298 0.0000 0.0000 0.0000 -76921.3648 0.0000 -76921.3648 -76921.3648 0.0000 -4252.7966 -4248.9765 329585.6008 -4252.7966 -4248.9765 LINE MINIMIZER BRACKET: DX 3.41137e-06 3.07023e-05 DU -0.000499434 0.00139563 DUDX -5.98791 18.219 236.083 PRESSURE: 3308 -4373.02 -87.5439 -70.1704 -87.5439 -4386.29 -4.10556 -70.1704 -4.10556 -3999.09 GPRESSURE: 3308 -4368 -87.5113 -68.7242 -86.6261 -4381.54 -2.13189 -71.6906 -1.57472 -3997.4 ENERGY: 3308 2602.8886 3611.0790 5552.4235 9.1414 -91121.9272 2425.0299 0.0000 0.0000 0.0000 -76921.3648 0.0000 -76921.3648 -76921.3648 0.0000 -4252.7985 -4248.9782 329585.6008 -4252.7985 -4248.9782 LINE MINIMIZER BRACKET: DX 3.07023e-06 3.41137e-07 DU -0.000505752 6.31763e-06 DUDX -5.98791 15.7983 18.219 PRESSURE: 3309 -4373.02 -87.5446 -70.1691 -87.5446 -4386.29 -4.1083 -70.1691 -4.1083 -3999.09 GPRESSURE: 3309 -4368 -87.5109 -68.7223 -86.6257 -4381.55 -2.13441 -71.6893 -1.57701 -3997.4 ENERGY: 3309 2602.8885 3611.0785 5552.4236 9.1414 -91121.9266 2425.0299 0.0000 0.0000 0.0000 -76921.3648 0.0000 -76921.3648 -76921.3648 0.0000 -4252.8002 -4248.9797 329585.6008 -4252.8002 -4248.9797 LINE MINIMIZER BRACKET: DX 3.07023e-07 3.41137e-07 DU -1.95658e-05 6.31763e-06 DUDX 13.6198 15.7983 18.219 PRESSURE: 3310 -4373.02 -87.5439 -70.1704 -87.5439 -4386.29 -4.10556 -70.1704 -4.10556 -3999.09 GPRESSURE: 3310 -4368 -87.5113 -68.7242 -86.6261 -4381.54 -2.13189 -71.6906 -1.57472 -3997.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 2602.8886 3611.0790 5552.4235 9.1414 -91121.9272 2425.0299 0.0000 0.0000 0.0000 -76921.3648 0.0000 -76921.3648 -76921.3648 0.0000 -4252.7985 -4248.9782 329585.6008 -4252.7985 -4248.9782 LINE MINIMIZER REDUCING GRADIENT FROM 3154.33 TO 3.15433 PRESSURE: 3311 -4369.74 -86.5795 -68.1763 -86.5795 -4384.83 -5.93312 -68.1763 -5.93312 -3996.51 GPRESSURE: 3311 -4366.51 -88.1078 -67.8516 -86.9381 -4380.43 -5.01934 -70.2088 -4.1801 -3995.39 ENERGY: 3311 2602.3817 3612.0636 5552.4044 9.1336 -91123.7015 2424.9700 0.0000 0.0000 0.0000 -76922.7482 0.0000 -76922.7482 -76922.7482 0.0000 -4250.3596 -4247.4418 329585.6008 -4250.3596 -4247.4418 PRESSURE: 3312 -4366.7 -85.6582 -66.1579 -85.6582 -4383.55 -7.76021 -66.1579 -7.76021 -3994.09 GPRESSURE: 3312 -4365.13 -88.7491 -66.9526 -87.2902 -4379.38 -7.90937 -68.7 -6.7915 -3993.43 ENERGY: 3312 2602.5516 3613.2906 5552.3988 9.1555 -91125.4693 2424.9384 0.0000 0.0000 0.0000 -76923.1345 0.0000 -76923.1345 -76923.1345 0.0000 -4248.1164 -4245.9777 329585.6008 -4248.1164 -4245.9777 PRESSURE: 3313 -4361.33 -83.8383 -62.0664 -83.8383 -4381.6 -11.5109 -62.0664 -11.5109 -3989.81 GPRESSURE: 3313 -4362.68 -90.0531 -65.0951 -88.0195 -4377.52 -13.7941 -65.6204 -12.1147 -3989.69 ENERGY: 3313 2604.9189 3616.4732 5552.4274 9.2876 -91129.0129 2424.9600 0.0000 0.0000 0.0000 -76920.9459 0.0000 -76920.9459 -76920.9459 0.0000 -4244.2482 -4243.2979 329585.6008 -4244.2482 -4243.2979 LINE MINIMIZER BRACKET: DX 0.000596396 0.00119279 DU -0.386333 2.18866 DUDX -1493.61 166.187 3483.11 PRESSURE: 3314 -4367.01 -85.7522 -66.3622 -85.7522 -4383.68 -7.57892 -66.3622 -7.57892 -3994.33 GPRESSURE: 3314 -4365.27 -88.6837 -67.043 -87.2537 -4379.48 -7.61895 -68.853 -6.53024 -3993.63 ENERGY: 3314 2602.5032 3613.1542 5552.3987 9.1519 -91125.2920 2424.9403 0.0000 0.0000 0.0000 -76923.1437 0.0000 -76923.1437 -76923.1437 0.0000 -4248.3398 -4246.1269 329585.6008 -4248.3398 -4246.1269 LINE MINIMIZER BRACKET: DX 0.000535513 6.08829e-05 DU -0.395474 0.00914096 DUDX -1493.61 -3.21314 166.187 PRESSURE: 3315 -4366.98 -85.7428 -66.3423 -85.7428 -4383.67 -7.59779 -66.3423 -7.59779 -3994.31 GPRESSURE: 3315 -4365.26 -88.6903 -67.0345 -87.2575 -4379.48 -7.64891 -68.8382 -6.55736 -3993.61 ENERGY: 3315 2602.5077 3613.1677 5552.3987 9.1523 -91125.3123 2424.9401 0.0000 0.0000 0.0000 -76923.1458 0.0000 -76923.1458 -76923.1458 0.0000 -4248.3204 -4246.1150 329585.6008 -4248.3204 -4246.1150 LINE MINIMIZER BRACKET: DX 6.08829e-06 5.47946e-05 DU -0.00215433 0.0112953 DUDX -3.21314 13.7242 166.187 PRESSURE: 3316 -4366.98 -85.7438 -66.3443 -85.7438 -4383.67 -7.59591 -66.3443 -7.59591 -3994.31 GPRESSURE: 3316 -4365.26 -88.6897 -67.0354 -87.2571 -4379.48 -7.64596 -68.8398 -6.55469 -3993.61 ENERGY: 3316 2602.5073 3613.1664 5552.3987 9.1522 -91125.3105 2424.9401 0.0000 0.0000 0.0000 -76923.1458 0.0000 -76923.1458 -76923.1458 0.0000 -4248.3226 -4246.1165 329585.6008 -4248.3226 -4246.1165 LINE MINIMIZER BRACKET: DX 6.08829e-07 5.47946e-05 DU -9.87347e-07 0.0112953 DUDX 12.0302 13.7242 166.187 PRESSURE: 3317 -4366.98 -85.7428 -66.3423 -85.7428 -4383.67 -7.59779 -66.3423 -7.59779 -3994.31 GPRESSURE: 3317 -4365.26 -88.6903 -67.0345 -87.2575 -4379.48 -7.64891 -68.8382 -6.55736 -3993.61 ENERGY: 3317 2602.5077 3613.1677 5552.3987 9.1523 -91125.3123 2424.9401 0.0000 0.0000 0.0000 -76923.1458 0.0000 -76923.1458 -76923.1458 0.0000 -4248.3204 -4246.1150 329585.6008 -4248.3204 -4246.1150 LINE MINIMIZER REDUCING GRADIENT FROM 3952.51 TO 3.95251 PRESSURE: 3318 -4365.85 -83.4585 -66.3707 -83.4585 -4380.23 -7.0077 -66.3707 -7.0077 -3992.8 GPRESSURE: 3318 -4365.78 -86.3707 -67.3268 -84.7932 -4378.06 -8.36634 -69.0064 -6.38518 -3992.97 ENERGY: 3318 2602.0894 3614.0352 5552.4099 9.1873 -91127.3162 2425.0245 0.0000 0.0000 0.0000 -76924.5699 0.0000 -76924.5699 -76924.5699 0.0000 -4246.2946 -4245.6025 329585.6008 -4246.2946 -4245.6025 PRESSURE: 3319 -4364.83 -81.1784 -66.3565 -81.1784 -4376.95 -6.40064 -66.3565 -6.40064 -3991.46 GPRESSURE: 3319 -4366.27 -84.0586 -67.5734 -82.3312 -4376.66 -9.07114 -69.132 -6.19898 -3992.34 ENERGY: 3319 2602.0428 3615.0582 5552.4288 9.2359 -91129.3044 2425.1442 0.0000 0.0000 0.0000 -76925.3945 0.0000 -76925.3945 -76925.3945 0.0000 -4244.4124 -4245.0894 329585.6008 -4244.4124 -4245.0894 PRESSURE: 3320 -4363.38 -76.6891 -66.3251 -76.6891 -4370.83 -5.28563 -66.3251 -5.28563 -3989.29 GPRESSURE: 3320 -4367.39 -79.5046 -68.0654 -77.4739 -4373.91 -10.5859 -69.3699 -5.93063 -3991.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 2603.0667 3617.5709 5552.4898 9.3743 -91133.3053 2425.4890 0.0000 0.0000 0.0000 -76925.3146 0.0000 -76925.3146 -76925.3146 0.0000 -4241.1632 -4244.1553 329585.6008 -4241.1632 -4244.1553 LINE MINIMIZER BRACKET: DX 0.000434253 0.000868505 DU -0.824566 0.0799007 DUDX -2609.52 -1265.61 1424.86 PRESSURE: 3321 -4364.1 -79.1035 -66.3497 -79.1035 -4374.02 -5.88469 -66.3497 -5.88469 -3990.36 GPRESSURE: 3321 -4366.81 -81.9539 -67.8104 -80.0854 -4375.37 -9.78029 -69.2519 -6.07625 -3991.78 ENERGY: 3321 2602.3346 3616.1520 5552.4534 9.2936 -91131.1779 2425.2875 0.0000 0.0000 0.0000 -76925.6569 0.0000 -76925.6569 -76925.6569 0.0000 -4242.8272 -4244.6535 329585.6008 -4242.8272 -4244.6535 LINE MINIMIZER BRACKET: DX 0.000404825 0.00046368 DU -0.262397 0.342298 DUDX -1265.61 -11.9711 1424.86 PRESSURE: 3322 -4364 -78.8674 -66.3532 -78.8674 -4373.69 -5.81881 -66.3532 -5.81881 -3990.25 GPRESSURE: 3322 -4366.85 -81.7149 -67.8416 -79.8304 -4375.22 -9.85488 -69.2707 -6.05589 -3991.73 ENERGY: 3322 2602.3887 3616.2859 5552.4566 9.3010 -91131.3861 2425.3059 0.0000 0.0000 0.0000 -76925.6481 0.0000 -76925.6481 -76925.6481 0.0000 -4242.6471 -4244.5972 329585.6008 -4242.6471 -4244.5972 LINE MINIMIZER BRACKET: DX 0.000404825 4.6368e-05 DU -0.262397 0.00880164 DUDX -1265.61 -11.9711 131.659 PRESSURE: 3323 -4364.1 -79.0791 -66.3486 -79.0791 -4373.99 -5.87805 -66.3486 -5.87805 -3990.35 GPRESSURE: 3323 -4366.82 -81.9292 -67.8123 -80.059 -4375.35 -9.7876 -69.2524 -6.07425 -3991.78 ENERGY: 3323 2602.3398 3616.1653 5552.4537 9.2944 -91131.2010 2425.2893 0.0000 0.0000 0.0000 -76925.6586 0.0000 -76925.6586 -76925.6586 0.0000 -4242.8118 -4244.6505 329585.6008 -4242.8118 -4244.6505 LINE MINIMIZER BRACKET: DX 4.6368e-06 4.17312e-05 DU -0.00169826 0.0104999 DUDX -11.9711 2.39094 131.659 LINE MINIMIZER REDUCING GRADIENT FROM 4713.84 TO 4.71384 PRESSURE: 3324 -4361.03 -80.0567 -66.1685 -80.0567 -4374.62 -5.35449 -66.1685 -5.35449 -3990.44 GPRESSURE: 3324 -4366.23 -82.1666 -67.1405 -80.4661 -4378.65 -9.47267 -68.487 -5.32497 -3993.89 ENERGY: 3324 2601.7863 3616.6190 5552.4832 9.3123 -91132.9624 2425.5718 0.0000 0.0000 0.0000 -76927.1897 0.0000 -76927.1897 -76927.1897 0.0000 -4242.0276 -4246.2540 329585.6008 -4242.0276 -4246.2540 PRESSURE: 3325 -4358.12 -81.0279 -65.9354 -81.0279 -4375.41 -4.79317 -65.9354 -4.79317 -3990.7 GPRESSURE: 3325 -4365.6 -82.4002 -66.4149 -80.8666 -4381.93 -9.12096 -67.6698 -4.53606 -3995.99 ENERGY: 3325 2601.6178 3617.2177 5552.5178 9.3343 -91134.7020 2425.8998 0.0000 0.0000 0.0000 -76928.1147 0.0000 -76928.1147 -76928.1147 0.0000 -4241.4076 -4247.8391 329585.6008 -4241.4076 -4247.8391 PRESSURE: 3326 -4353.07 -83.0127 -65.4706 -83.0127 -4377.56 -3.77261 -65.4706 -3.77261 -3991.81 GPRESSURE: 3326 -4364.57 -82.9096 -64.9665 -81.7083 -4388.54 -8.51769 -66.0399 -3.05722 -4000.2 ENERGY: 3326 2602.4368 3618.8495 5552.6020 9.3902 -91138.2468 2426.6919 0.0000 0.0000 0.0000 -76928.2765 0.0000 -76928.2765 -76928.2765 0.0000 -4240.8147 -4251.1043 329585.6008 -4240.8147 -4251.1043 PRESSURE: 3327 -4345.24 -87.0086 -64.5613 -87.0086 -4383.88 -2.12582 -64.5613 -2.12582 -3996.32 GPRESSURE: 3327 -4362.49 -83.961 -62.0913 -83.4049 -4401.66 -7.71056 -62.8014 -0.480534 -4008.66 ENERGY: 3327 2608.7086 3623.8516 5552.8309 9.5503 -91145.2505 2428.8176 0.0000 0.0000 0.0000 -76921.4914 0.0000 -76921.4914 -76921.4914 0.0000 -4241.8127 -4257.6069 329585.6008 -4241.8127 -4257.6069 LINE MINIMIZER BRACKET: DX 0.000773882 0.00154776 DU -0.161809 6.7851 DUDX -1698.17 1319.98 7365.36 PRESSURE: 3328 -4355.16 -82.1546 -65.6965 -82.1546 -4376.56 -4.17566 -65.6965 -4.17566 -3991.23 GPRESSURE: 3328 -4365.01 -82.687 -65.6185 -81.347 -4385.7 -8.73963 -66.7697 -3.65931 -3998.38 ENERGY: 3328 2601.8941 3618.0741 5552.5631 9.3641 -91136.7199 2426.3278 0.0000 0.0000 0.0000 -76928.4967 0.0000 -76928.4967 -76928.4967 0.0000 -4240.9810 -4249.6965 329585.6008 -4240.9810 -4249.6965 LINE MINIMIZER BRACKET: DX 0.000439852 0.00033403 DU -0.382027 0.220218 DUDX -1698.17 16.9397 1319.98 PRESSURE: 3329 -4355.45 -82.0394 -65.7184 -82.0394 -4376.43 -4.24052 -65.7184 -4.24052 -3991.16 GPRESSURE: 3329 -4365.08 -82.6551 -65.696 -81.2966 -4385.32 -8.78123 -66.857 -3.7497 -3998.13 ENERGY: 3329 2601.8441 3617.9800 5552.5583 9.3609 -91136.5199 2426.2823 0.0000 0.0000 0.0000 -76928.4943 0.0000 -76928.4943 -76928.4943 0.0000 -4241.0147 -4249.5125 329585.6008 -4241.0147 -4249.5125 LINE MINIMIZER BRACKET: DX 4.39852e-05 0.00033403 DU -0.00243583 0.220218 DUDX -154.63 16.9397 1319.98 PRESSURE: 3330 -4355.19 -82.1426 -65.6986 -82.1426 -4376.55 -4.18201 -65.6986 -4.18201 -3991.22 GPRESSURE: 3330 -4365.02 -82.6846 -65.627 -81.3426 -4385.66 -8.74314 -66.7793 -3.6686 -3998.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 2601.8880 3618.0629 5552.5626 9.3637 -91136.6963 2426.3224 0.0000 0.0000 0.0000 -76928.4966 0.0000 -76928.4966 -76928.4966 0.0000 -4240.9846 -4249.6747 329585.6008 -4240.9846 -4249.6747 LINE MINIMIZER BRACKET: DX 5.15152e-06 0.00033403 DU -0.000121554 0.220218 DUDX -3.15373 16.9397 1319.98 LINE MINIMIZER REDUCING GRADIENT FROM 4900.81 TO 4.90081 PRESSURE: 3331 -4355.35 -80.6902 -66.4115 -80.6902 -4373.67 -3.33159 -66.4115 -3.33159 -3984.59 GPRESSURE: 3331 -4367.34 -80.7319 -65.0532 -79.5592 -4384.78 -6.53125 -66.2771 -1.37207 -3994.09 ENERGY: 3331 2601.1231 3617.8702 5552.5197 9.2976 -91138.7893 2426.8728 0.0000 0.0000 0.0000 -76931.1058 0.0000 -76931.1058 -76931.1058 0.0000 -4237.8728 -4248.7338 329585.6008 -4237.8728 -4248.7338 PRESSURE: 3332 -4356.21 -79.2534 -67.1734 -79.2534 -4371.4 -2.51528 -67.1734 -2.51528 -3978.71 GPRESSURE: 3332 -4369.59 -78.7864 -64.5324 -77.7822 -4383.77 -4.36862 -65.827 0.876016 -3989.77 ENERGY: 3332 2601.6289 3618.0924 5552.4966 9.2650 -91140.8509 2427.6166 0.0000 0.0000 0.0000 -76931.7514 0.0000 -76931.7514 -76931.7514 0.0000 -4235.4400 -4247.7133 329585.6008 -4235.4400 -4247.7133 PRESSURE: 3333 -4360.49 -76.404 -68.5623 -76.404 -4368.89 -0.822063 -68.5623 -0.822063 -3969.22 GPRESSURE: 3333 -4374.35 -74.9077 -63.3542 -74.2276 -4381.65 -0.0043888 -64.7987 5.42831 -3981.06 ENERGY: 3333 2606.4365 3619.7842 5552.5093 9.3009 -91145.0932 2429.6804 0.0000 0.0000 0.0000 -76927.3819 0.0000 -76927.3819 -76927.3819 0.0000 -4232.8646 -4245.6853 329585.6008 -4232.8646 -4245.6853 LINE MINIMIZER BRACKET: DX 0.000729439 0.00145888 DU -0.645606 4.36951 DUDX -2258.54 377.389 5633.55 PRESSURE: 3334 -4356.02 -79.4633 -67.0628 -79.4633 -4371.68 -2.64859 -67.0628 -2.64859 -3979.54 GPRESSURE: 3334 -4369.25 -79.0734 -64.6154 -78.0442 -4383.91 -4.70313 -65.8977 0.52898 -3990.42 ENERGY: 3334 2601.4727 3618.0328 5552.4988 9.2677 -91140.5338 2427.4932 0.0000 0.0000 0.0000 -76931.7687 0.0000 -76931.7687 -76931.7687 0.0000 -4235.7477 -4247.8575 329585.6008 -4235.7477 -4247.8575 LINE MINIMIZER BRACKET: DX 0.000620413 0.000109026 DU -0.66283 0.0172241 DUDX -2258.54 -16.204 377.389 PRESSURE: 3335 -4356.04 -79.4416 -67.0748 -79.4416 -4371.66 -2.63313 -67.0748 -2.63313 -3979.45 GPRESSURE: 3335 -4369.28 -79.0441 -64.6084 -78.017 -4383.9 -4.66746 -65.8921 0.566155 -3990.35 ENERGY: 3335 2601.4870 3618.0384 5552.4985 9.2674 -91140.5651 2427.5053 0.0000 0.0000 0.0000 -76931.7685 0.0000 -76931.7685 -76931.7685 0.0000 -4235.7157 -4247.8425 329585.6008 -4235.7157 -4247.8425 LINE MINIMIZER BRACKET: DX 0.000620413 1.09026e-05 DU -0.66283 0.000190451 DUDX -2258.54 -16.204 23.1597 PRESSURE: 3336 -4356.03 -79.4582 -67.0665 -79.4582 -4371.68 -2.64472 -67.0665 -2.64472 -3979.51 GPRESSURE: 3336 -4369.26 -79.0664 -64.6145 -78.0377 -4383.91 -4.69447 -65.8972 0.53803 -3990.4 ENERGY: 3336 2601.4761 3618.0341 5552.4987 9.2677 -91140.5404 2427.4961 0.0000 0.0000 0.0000 -76931.7677 0.0000 -76931.7677 -76931.7677 0.0000 -4235.7388 -4247.8527 329585.6008 -4235.7388 -4247.8527 LINE MINIMIZER BRACKET: DX 0.000620413 2.6233e-06 DU -0.66283 0.000946703 DUDX -2258.54 -16.204 -6.72942 PRESSURE: 3337 -4356.02 -79.4633 -67.0628 -79.4633 -4371.68 -2.64859 -67.0628 -2.64859 -3979.54 GPRESSURE: 3337 -4369.25 -79.0734 -64.6154 -78.0442 -4383.91 -4.70313 -65.8977 0.52898 -3990.42 ENERGY: 3337 2601.4727 3618.0328 5552.4988 9.2677 -91140.5338 2427.4932 0.0000 0.0000 0.0000 -76931.7687 0.0000 -76931.7687 -76931.7687 0.0000 -4235.7477 -4247.8575 329585.6008 -4235.7477 -4247.8575 LINE MINIMIZER REDUCING GRADIENT FROM 5394.12 TO 5.39412 PRESSURE: 3338 -4357.68 -80.9258 -70.1509 -80.9258 -4372.91 -4.19115 -70.1509 -4.19115 -3989.65 GPRESSURE: 3338 -4366.72 -80.0555 -65.6511 -79.5025 -4381.34 -6.38854 -67.9777 -0.649194 -3992.37 ENERGY: 3338 2601.4108 3617.1671 5552.3613 9.2142 -91142.6528 2428.2947 0.0000 0.0000 0.0000 -76934.2047 0.0000 -76934.2047 -76934.2047 0.0000 -4240.0810 -4246.8062 329585.6008 -4240.0810 -4246.8062 PRESSURE: 3339 -4360.22 -82.3793 -73.243 -82.3793 -4374.99 -5.72999 -73.243 -5.72999 -4000.58 GPRESSURE: 3339 -4364.31 -81.0202 -66.6995 -80.9435 -4378.9 -8.09753 -70.0689 -1.84264 -3994.34 ENERGY: 3339 2602.8543 3616.7633 5552.2474 9.2068 -91144.8341 2429.2799 0.0000 0.0000 0.0000 -76934.4824 0.0000 -76934.4824 -76934.4824 0.0000 -4245.2622 -4245.8518 329585.6008 -4245.2622 -4245.8518 PRESSURE: 3340 -4367.58 -85.404 -79.3535 -85.404 -4381.22 -8.84109 -79.3535 -8.84109 -4024.92 GPRESSURE: 3340 -4359.51 -83.0566 -68.7457 -83.9203 -4373.97 -11.6239 -74.1958 -4.32415 -3998.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 2610.2514 3617.3424 5552.0918 9.3307 -91149.1590 2431.7969 0.0000 0.0000 0.0000 -76928.3460 0.0000 -76928.3460 -76928.3460 0.0000 -4257.9076 -4243.9738 329585.6008 -4257.9076 -4243.9738 LINE MINIMIZER BRACKET: DX 0.000661799 0.0013236 DU -0.277698 6.13647 DUDX -2046.93 1296.65 7976.36 PRESSURE: 3341 -4359.21 -81.8238 -72.0832 -81.8238 -4374.17 -5.14524 -72.0832 -5.14524 -3996.36 GPRESSURE: 3341 -4365.26 -80.6485 -66.3118 -80.3933 -4379.87 -7.44565 -69.2884 -1.38441 -3993.6 ENERGY: 3341 2602.1322 3616.8615 5552.2876 9.2042 -91144.0388 2428.8862 0.0000 0.0000 0.0000 -76934.6671 0.0000 -76934.6671 -76934.6671 0.0000 -4243.2476 -4246.2433 329585.6008 -4243.2476 -4246.2433 LINE MINIMIZER BRACKET: DX 0.000411802 0.000249998 DU -0.462382 0.184684 DUDX -2046.93 34.0126 1296.65 PRESSURE: 3342 -4359.01 -81.7318 -71.8854 -81.7318 -4374.04 -5.06465 -71.8854 -5.06465 -3995.66 GPRESSURE: 3342 -4365.38 -80.5863 -66.241 -80.302 -4380.03 -7.3538 -69.1525 -1.32492 -3993.46 ENERGY: 3342 2602.0338 3616.8840 5552.2946 9.2043 -91143.8913 2428.8239 0.0000 0.0000 0.0000 -76934.6506 0.0000 -76934.6506 -76934.6506 0.0000 -4242.9070 -4246.2887 329585.6008 -4242.9070 -4246.2887 LINE MINIMIZER BRACKET: DX 4.11802e-05 0.000249998 DU -0.0164873 0.184684 DUDX -174.019 34.0126 1296.65 PRESSURE: 3343 -4359.19 -81.8145 -72.0609 -81.8145 -4374.15 -5.14048 -72.0609 -5.14048 -3996.28 GPRESSURE: 3343 -4365.27 -80.6421 -66.3024 -80.384 -4379.88 -7.43974 -69.2724 -1.38173 -3993.58 ENERGY: 3343 2602.1221 3616.8637 5552.2883 9.2042 -91144.0202 2428.8800 0.0000 0.0000 0.0000 -76934.6620 0.0000 -76934.6620 -76934.6620 0.0000 -4243.2088 -4246.2432 329585.6008 -4243.2088 -4246.2432 LINE MINIMIZER BRACKET: DX 4.11802e-06 0.000249998 DU -0.00513974 0.184684 DUDX 13.2141 34.0126 1296.65 PRESSURE: 3344 -4359.21 -81.8238 -72.0832 -81.8238 -4374.17 -5.14524 -72.0832 -5.14524 -3996.36 GPRESSURE: 3344 -4365.26 -80.6485 -66.3118 -80.3933 -4379.87 -7.44565 -69.2884 -1.38441 -3993.6 ENERGY: 3344 2602.1322 3616.8615 5552.2876 9.2042 -91144.0388 2428.8862 0.0000 0.0000 0.0000 -76934.6671 0.0000 -76934.6671 -76934.6671 0.0000 -4243.2476 -4246.2433 329585.6008 -4243.2476 -4246.2433 LINE MINIMIZER REDUCING GRADIENT FROM 4664.72 TO 4.66472 PRESSURE: 3345 -4368.2 -80.7928 -72.8426 -80.7928 -4377.08 -2.24435 -72.8426 -2.24435 -3996.54 GPRESSURE: 3345 -4368.17 -80.0061 -67.0202 -80.4354 -4377.37 -5.01865 -70.483 0.788954 -3989.16 ENERGY: 3345 2603.0363 3614.9734 5552.1451 9.1278 -91145.7259 2429.6704 0.0000 0.0000 0.0000 -76936.7729 0.0000 -76936.7729 -76936.7729 0.0000 -4247.2725 -4244.8975 329585.6008 -4247.2725 -4244.8975 PRESSURE: 3346 -4377.79 -79.8146 -73.5786 -79.8146 -4380.66 0.615883 -73.5786 0.615883 -3997.5 GPRESSURE: 3346 -4371.06 -79.4216 -67.7132 -80.5454 -4374.95 -2.63703 -71.6603 2.92235 -3984.88 ENERGY: 3346 2605.2880 3613.6032 5552.0319 9.0958 -91147.4360 2430.5967 0.0000 0.0000 0.0000 -76936.8204 0.0000 -76936.8204 -76936.8204 0.0000 -4251.9817 -4243.6299 329585.6008 -4251.9817 -4243.6299 PRESSURE: 3347 -4399.07 -77.8707 -74.8785 -77.8707 -4389.63 6.16516 -74.8785 6.16516 -4001.61 GPRESSURE: 3347 -4377.06 -78.3226 -68.9469 -80.8239 -4370.21 1.94107 -73.8627 7.01817 -3976.62 ENERGY: 3347 2613.8529 3612.4122 5551.8948 9.1635 -91150.9086 2432.8732 0.0000 0.0000 0.0000 -76930.7120 0.0000 -76930.7120 -76930.7120 0.0000 -4263.4366 -4241.2965 329585.6008 -4263.4366 -4241.2965 LINE MINIMIZER BRACKET: DX 0.000675959 0.00135192 DU -0.0474824 6.10832 DUDX -1600.67 1467.28 7617.63 PRESSURE: 3348 -4373.09 -80.2727 -73.2301 -80.2727 -4378.86 -0.744979 -73.2301 -0.744979 -3996.9 GPRESSURE: 3348 -4369.64 -79.6911 -67.3858 -80.4822 -4376.08 -3.76721 -71.0993 1.90928 -3986.86 ENERGY: 3348 2604.0452 3614.1925 5552.0822 9.1056 -91146.5893 2430.1370 0.0000 0.0000 0.0000 -76937.0268 0.0000 -76937.0268 -76937.0268 0.0000 -4249.6166 -4244.1925 329585.6008 -4249.6166 -4244.1925 LINE MINIMIZER BRACKET: DX 0.000353421 0.000322538 DU -0.253884 0.206402 DUDX -1600.67 2.87153 1467.28 LINE MINIMIZER REDUCING GRADIENT FROM 4152.59 TO 4.15259 PRESSURE: 3349 -4377.83 -79.6517 -71.6956 -79.6517 -4378.7 -1.98265 -71.6956 -1.98265 -3999.68 GPRESSURE: 3349 -4372.31 -80.0141 -66.8736 -80.7106 -4375.14 -5.07209 -69.9951 -0.578519 -3991.41 ENERGY: 3349 2604.3823 3612.0715 5552.0047 9.0567 -91147.6671 2431.1613 0.0000 0.0000 0.0000 -76938.9907 0.0000 -76938.9907 -76938.9907 0.0000 -4252.0685 -4246.2841 329585.6008 -4252.0685 -4246.2841 PRESSURE: 3350 -4383.18 -79.0497 -70.2044 -79.0497 -4379.04 -3.26005 -70.2044 -3.26005 -4002.96 GPRESSURE: 3350 -4375.09 -80.3787 -66.4058 -80.971 -4374.24 -6.42284 -68.9368 -3.11491 -3995.94 TIMING: 3350 CPU: 1322.73, 0.383848/step Wall: 1322.73, 0.383848/step, 0.0693058 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3350 2605.8697 3610.3678 5551.9483 9.0346 -91148.7395 2432.2943 0.0000 0.0000 0.0000 -76939.2248 0.0000 -76939.2248 -76939.2248 0.0000 -4255.0617 -4248.4233 329585.6008 -4255.0617 -4248.4233 PRESSURE: 3351 -4395.47 -77.8704 -67.3212 -77.8704 -4381.11 -5.91118 -67.3212 -5.91118 -4011.07 GPRESSURE: 3351 -4380.71 -81.1947 -65.5653 -81.5679 -4372.5 -9.23558 -66.9256 -8.2997 -4004.98 ENERGY: 3351 2612.2979 3608.2139 5551.8993 9.0700 -91150.7628 2434.8853 0.0000 0.0000 0.0000 -76934.3963 0.0000 -76934.3963 -76934.3963 0.0000 -4262.5504 -4252.7332 329585.6008 -4262.5504 -4252.7332 LINE MINIMIZER BRACKET: DX 0.000669875 0.00133975 DU -0.2341 4.82845 DUDX -1582.11 988.893 6134.05 PRESSURE: 3352 -4381.13 -79.2407 -70.759 -79.2407 -4378.84 -2.78493 -70.759 -2.78493 -4001.67 GPRESSURE: 3352 -4374.04 -80.2109 -66.5822 -80.8406 -4374.55 -5.91868 -69.3289 -2.17247 -3994.25 ENERGY: 3352 2605.1861 3610.9486 5551.9666 9.0397 -91148.3325 2431.8631 0.0000 0.0000 0.0000 -76939.3284 0.0000 -76939.3284 -76939.3284 0.0000 -4253.8794 -4247.6129 329585.6008 -4253.8794 -4247.6129 LINE MINIMIZER BRACKET: DX 0.000422395 0.00024748 DU -0.337704 0.103604 DUDX -1582.11 39.0149 988.893 PRESSURE: 3353 -4380.77 -79.2699 -70.8619 -79.2699 -4378.81 -2.70234 -70.8619 -2.70234 -4001.46 GPRESSURE: 3353 -4373.85 -80.1788 -66.6202 -80.8154 -4374.6 -5.83226 -69.4052 -2.01081 -3993.96 ENERGY: 3353 2605.0852 3611.0534 5551.9701 9.0409 -91148.2600 2431.7910 0.0000 0.0000 0.0000 -76939.3195 0.0000 -76939.3195 -76939.3195 0.0000 -4253.6815 -4247.4715 329585.6008 -4253.6815 -4247.4715 LINE MINIMIZER BRACKET: DX 4.22395e-05 0.00024748 DU -0.00888216 0.103604 DUDX -123.083 39.0149 988.893 PRESSURE: 3354 -4381.09 -79.245 -70.7679 -79.245 -4378.83 -2.7759 -70.7679 -2.7759 -4001.66 GPRESSURE: 3354 -4374.02 -80.2092 -66.5844 -80.8393 -4374.55 -5.90929 -69.3352 -2.15535 -3994.23 ENERGY: 3354 2605.1758 3610.9590 5551.9670 9.0398 -91148.3259 2431.8559 0.0000 0.0000 0.0000 -76939.3284 0.0000 -76939.3284 -76939.3284 0.0000 -4253.8602 -4247.5995 329585.6008 -4253.8602 -4247.5995 LINE MINIMIZER BRACKET: DX 3.80155e-05 4.22395e-06 DU -0.00891246 3.02953e-05 DUDX -123.083 22.8057 39.0149 PRESSURE: 3355 -4381.06 -79.2456 -70.7757 -79.2456 -4378.83 -2.76766 -70.7757 -2.76766 -4001.64 GPRESSURE: 3355 -4374 -80.2045 -66.5866 -80.8352 -4374.55 -5.90068 -69.3406 -2.14 -3994.2 ENERGY: 3355 2605.1666 3610.9684 5551.9673 9.0399 -91148.3185 2431.8494 0.0000 0.0000 0.0000 -76939.3270 0.0000 -76939.3270 -76939.3270 0.0000 -4253.8414 -4247.5860 329585.6008 -4253.8414 -4247.5860 LINE MINIMIZER BRACKET: DX 3.80155e-06 4.22395e-06 DU -0.00142263 3.02953e-05 DUDX 8.20949 22.8057 39.0149 PRESSURE: 3356 -4381.09 -79.245 -70.7679 -79.245 -4378.83 -2.7759 -70.7679 -2.7759 -4001.66 GPRESSURE: 3356 -4374.02 -80.2092 -66.5844 -80.8393 -4374.55 -5.90929 -69.3352 -2.15535 -3994.23 ENERGY: 3356 2605.1758 3610.9590 5551.9670 9.0398 -91148.3259 2431.8559 0.0000 0.0000 0.0000 -76939.3284 0.0000 -76939.3284 -76939.3284 0.0000 -4253.8602 -4247.5995 329585.6008 -4253.8602 -4247.5995 LINE MINIMIZER REDUCING GRADIENT FROM 4051.74 TO 4.05174 PRESSURE: 3357 -4378.62 -80.5685 -69.2776 -80.5685 -4378.69 -3.17316 -69.2776 -3.17316 -4001.1 GPRESSURE: 3357 -4373.32 -82.1729 -65.7719 -82.3001 -4375.08 -5.44513 -67.6411 -2.77975 -3996.24 ENERGY: 3357 2604.8345 3609.3240 5551.8837 9.0425 -91148.7310 2432.4274 0.0000 0.0000 0.0000 -76941.2189 0.0000 -76941.2189 -76941.2189 0.0000 -4252.8041 -4248.2148 329585.6008 -4252.8041 -4248.2148 PRESSURE: 3358 -4376.58 -81.8617 -67.7965 -81.8617 -4379.01 -3.55621 -67.7965 -3.55621 -4001.02 GPRESSURE: 3358 -4372.57 -84.1135 -64.9736 -83.7381 -4375.66 -4.98911 -65.9632 -3.40813 -3998.25 ENERGY: 3358 2605.4139 3608.0554 5551.8202 9.0684 -91149.1034 2433.0987 0.0000 0.0000 0.0000 -76941.6468 0.0000 -76941.6468 -76941.6468 0.0000 -4252.2037 -4248.8289 329585.6008 -4252.2037 -4248.8289 PRESSURE: 3359 -4374.09 -84.4358 -64.6802 -84.4358 -4381.02 -4.423 -64.6802 -4.423 -4002.36 GPRESSURE: 3359 -4371.26 -88.022 -63.2456 -86.613 -4376.92 -4.23822 -62.4778 -4.82731 -4002.35 ENERGY: 3359 2609.3286 3606.6176 5551.7519 9.1892 -91149.8514 2434.7395 0.0000 0.0000 0.0000 -76938.2245 0.0000 -76938.2245 -76938.2245 0.0000 -4252.4887 -4250.1750 329585.6008 -4252.4887 -4250.1750 LINE MINIMIZER BRACKET: DX 0.000635697 0.00127139 DU -0.427959 3.42231 DUDX -1803.32 441.894 4923.71 PRESSURE: 3360 -4376.94 -81.5983 -68.0928 -81.5983 -4378.89 -3.48063 -68.0928 -3.48063 -4000.98 GPRESSURE: 3360 -4372.72 -83.721 -65.134 -83.4455 -4375.52 -5.07854 -66.2968 -3.2823 -3997.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 2605.2260 3608.2777 5551.8312 9.0614 -91149.0185 2432.9578 0.0000 0.0000 0.0000 -76941.6644 0.0000 -76941.6644 -76941.6644 0.0000 -4252.2702 -4248.6910 329585.6008 -4252.2702 -4248.6910 LINE MINIMIZER BRACKET: DX 0.00050974 0.000125957 DU -0.445498 0.017539 DUDX -1803.32 -2.72559 441.894 LINE MINIMIZER REDUCING GRADIENT FROM 3720.48 TO 3.72048 PRESSURE: 3361 -4376.15 -82.7064 -65.5126 -82.7064 -4376.69 -3.46421 -65.5126 -3.46421 -3994.67 GPRESSURE: 3361 -4372.16 -85.11 -63.6461 -84.9845 -4371.49 -4.3147 -64.7968 -3.35432 -3991.18 ENERGY: 3361 2605.1896 3608.3095 5551.7219 9.0998 -91150.6983 2433.0957 0.0000 0.0000 0.0000 -76943.2819 0.0000 -76943.2819 -76943.2819 0.0000 -4249.1693 -4244.9423 329585.6008 -4249.1693 -4244.9423 PRESSURE: 3362 -4375.87 -83.856 -62.8779 -83.856 -4374.88 -3.43232 -62.8779 -3.43232 -3988.89 GPRESSURE: 3362 -4371.69 -86.5385 -62.1099 -86.5609 -4367.44 -3.54336 -63.246 -3.41991 -3984.6 ENERGY: 3362 2606.1734 3608.6556 5551.6302 9.1713 -91152.3673 2433.3200 0.0000 0.0000 0.0000 -76943.4167 0.0000 -76943.4167 -76943.4167 0.0000 -4246.5477 -4241.2406 329585.6008 -4246.5477 -4241.2406 PRESSURE: 3363 -4376.67 -86.2055 -57.5828 -86.2055 -4372.93 -3.45173 -57.5828 -3.45173 -3978.94 GPRESSURE: 3363 -4370.81 -89.4361 -59.0284 -89.7717 -4359.81 -2.11895 -60.1361 -3.6554 -3971.66 ENERGY: 3363 2611.1997 3610.2912 5551.4999 9.4142 -91155.7598 2434.0271 0.0000 0.0000 0.0000 -76939.3277 0.0000 -76939.3277 -76939.3277 0.0000 -4242.8453 -4234.0932 329585.6008 -4242.8453 -4234.0932 LINE MINIMIZER BRACKET: DX 0.000631771 0.00126354 DU -0.134793 4.08904 DUDX -1389.83 939.55 5595.66 PRESSURE: 3364 -4375.94 -83.3803 -63.9269 -83.3803 -4375.59 -3.44309 -63.9269 -3.44309 -3991.17 GPRESSURE: 3364 -4371.89 -85.949 -62.7122 -85.9117 -4369.1 -3.85435 -63.8536 -3.39061 -3987.26 ENERGY: 3364 2605.6494 3608.4766 5551.6654 9.1382 -91151.6934 2433.2182 0.0000 0.0000 0.0000 -76943.5455 0.0000 -76943.5455 -76943.5455 0.0000 -4247.5638 -4242.7490 329585.6008 -4247.5638 -4242.7490 LINE MINIMIZER BRACKET: DX 0.000374343 0.000257428 DU -0.263627 0.128835 DUDX -1389.83 -9.48894 939.55 PRESSURE: 3365 -4375.92 -83.4302 -63.8165 -83.4302 -4375.52 -3.44023 -63.8165 -3.44023 -3990.94 GPRESSURE: 3365 -4371.86 -86.0102 -62.6469 -85.9791 -4368.94 -3.82078 -63.7872 -3.39167 -3987 ENERGY: 3365 2605.6942 3608.4922 5551.6618 9.1413 -91151.7605 2433.2277 0.0000 0.0000 0.0000 -76943.5434 0.0000 -76943.5434 -76943.5434 0.0000 -4247.4582 -4242.5974 329585.6008 -4247.4582 -4242.5974 LINE MINIMIZER BRACKET: DX 0.000374343 2.57428e-05 DU -0.263627 0.0021311 DUDX -1389.83 -9.48894 85.4311 PRESSURE: 3366 -4375.94 -83.3851 -63.9157 -83.3851 -4375.58 -3.44047 -63.9157 -3.44047 -3991.15 GPRESSURE: 3366 -4371.89 -85.955 -62.7055 -85.9181 -4369.09 -3.8485 -63.8466 -3.38834 -3987.23 ENERGY: 3366 2605.6538 3608.4782 5551.6651 9.1385 -91151.7019 2433.2191 0.0000 0.0000 0.0000 -76943.5473 0.0000 -76943.5473 -76943.5473 0.0000 -4247.5553 -4242.7361 329585.6008 -4247.5553 -4242.7361 LINE MINIMIZER BRACKET: DX 2.57428e-06 2.31685e-05 DU -0.00174303 0.00387413 DUDX -9.48894 -0.000142339 85.4311 LINE MINIMIZER REDUCING GRADIENT FROM 3458.26 TO 3.45826 PRESSURE: 3367 -4374.13 -81.5428 -62.7213 -81.5428 -4375.74 -2.04535 -62.7213 -2.04535 -3993.77 GPRESSURE: 3367 -4368.94 -83.6487 -62.4172 -83.5873 -4368.19 -2.32158 -64.0483 -2.76664 -3987.47 ENERGY: 3367 2605.2657 3609.8085 5551.5817 9.2135 -91154.4002 2433.4633 0.0000 0.0000 0.0000 -76945.0676 0.0000 -76945.0676 -76945.0676 0.0000 -4247.8782 -4241.5327 329585.6008 -4247.8782 -4241.5327 PRESSURE: 3368 -4372.77 -79.6539 -61.4576 -79.6539 -4376.37 -0.605442 -61.4576 -0.605442 -3996.87 GPRESSURE: 3368 -4366.04 -81.2923 -62.0658 -81.2113 -4367.39 -0.762923 -64.1769 -2.11193 -3987.77 ENERGY: 3368 2605.7216 3611.4309 5551.5169 9.3243 -91157.1203 2433.7891 0.0000 0.0000 0.0000 -76945.3376 0.0000 -76945.3376 -76945.3376 0.0000 -4248.6718 -4240.3986 329585.6008 -4248.6718 -4240.3986 PRESSURE: 3369 -4371.26 -75.9571 -58.8765 -75.9571 -4378.92 2.22454 -58.8765 2.22454 -4004.37 GPRESSURE: 3369 -4360.21 -76.6759 -61.319 -76.5544 -4365.91 2.27195 -64.3865 -0.876776 -3988.42 ENERGY: 3369 2609.1684 3615.5526 5551.4429 9.6545 -91162.4940 2434.6853 0.0000 0.0000 0.0000 -76941.9903 0.0000 -76941.9903 -76941.9903 0.0000 -4251.5172 -4238.1795 329585.6008 -4251.5172 -4238.1795 LINE MINIMIZER BRACKET: DX 0.000619268 0.00123854 DU -0.269984 3.34722 DUDX -1410.47 638.584 4742.69 PRESSURE: 3370 -4373.13 -80.2065 -61.8175 -80.2065 -4376.13 -1.00962 -61.8175 -1.00962 -3995.87 GPRESSURE: 3370 -4366.89 -81.983 -62.155 -81.9073 -4367.61 -1.20101 -64.1228 -2.2824 -3987.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 2605.4979 3610.9183 5551.5342 9.2876 -91156.3000 2433.6838 0.0000 0.0000 0.0000 -76945.3782 0.0000 -76945.3782 -76945.3782 0.0000 -4248.3755 -4240.7173 329585.6008 -4248.3755 -4240.7173 LINE MINIMIZER BRACKET: DX 0.00043526 0.000184008 DU -0.310629 0.0406448 DUDX -1410.47 29.549 638.584 PRESSURE: 3371 -4373.21 -80.3381 -61.9051 -80.3381 -4376.07 -1.11002 -61.9051 -1.11002 -3995.65 GPRESSURE: 3371 -4367.09 -82.1479 -62.1789 -82.0736 -4367.66 -1.30955 -64.1123 -2.32689 -3987.63 ENERGY: 3371 2605.4559 3610.8008 5551.5385 9.2794 -91156.1050 2433.6599 0.0000 0.0000 0.0000 -76945.3704 0.0000 -76945.3704 -76945.3704 0.0000 -4248.3100 -4240.7921 329585.6008 -4248.3100 -4240.7921 LINE MINIMIZER BRACKET: DX 4.3526e-05 0.000184008 DU -0.00775942 0.0406448 DUDX -114.531 29.549 638.584 PRESSURE: 3372 -4373.14 -80.2176 -61.8287 -80.2176 -4376.12 -1.02306 -61.8287 -1.02306 -3995.85 GPRESSURE: 3372 -4366.91 -81.9975 -62.1597 -81.9217 -4367.61 -1.2153 -64.1246 -2.29005 -3987.65 ENERGY: 3372 2605.4935 3610.9065 5551.5346 9.2868 -91156.2818 2433.6814 0.0000 0.0000 0.0000 -76945.3790 0.0000 -76945.3790 -76945.3790 0.0000 -4248.3703 -4240.7262 329585.6008 -4248.3703 -4240.7262 LINE MINIMIZER BRACKET: DX 3.91734e-05 4.3526e-06 DU -0.00859415 0.000834731 DUDX -114.531 15.1436 29.549 PRESSURE: 3373 -4373.14 -80.2304 -61.8373 -80.2304 -4376.11 -1.02912 -61.8373 -1.02912 -3995.83 GPRESSURE: 3373 -4366.93 -82.0134 -62.1626 -81.9376 -4367.61 -1.22195 -64.1243 -2.29096 -3987.65 ENERGY: 3373 2605.4896 3610.8959 5551.5350 9.2860 -91156.2613 2433.6792 0.0000 0.0000 0.0000 -76945.3756 0.0000 -76945.3756 -76945.3756 0.0000 -4248.3609 -4240.7296 329585.6008 -4248.3609 -4240.7296 LINE MINIMIZER BRACKET: DX 3.91734e-06 4.3526e-06 DU -0.00344814 0.000834731 DUDX 2.16495 15.1436 29.549 PRESSURE: 3374 -4373.14 -80.2176 -61.8287 -80.2176 -4376.12 -1.02306 -61.8287 -1.02306 -3995.85 GPRESSURE: 3374 -4366.91 -81.9975 -62.1597 -81.9217 -4367.61 -1.2153 -64.1246 -2.29005 -3987.65 ENERGY: 3374 2605.4935 3610.9065 5551.5346 9.2868 -91156.2818 2433.6814 0.0000 0.0000 0.0000 -76945.3790 0.0000 -76945.3790 -76945.3790 0.0000 -4248.3703 -4240.7262 329585.6008 -4248.3703 -4240.7262 LINE MINIMIZER REDUCING GRADIENT FROM 3310.03 TO 3.31003 PRESSURE: 3375 -4373.52 -82.1618 -61.9232 -82.1618 -4372.26 -2.13093 -61.9232 -2.13093 -3992.77 GPRESSURE: 3375 -4369.29 -83.528 -62.2694 -83.4174 -4366.43 -2.11988 -64.1921 -3.21196 -3987.1 ENERGY: 3375 2604.7282 3612.4455 5551.4605 9.3032 -91158.8875 2434.1028 0.0000 0.0000 0.0000 -76946.8475 0.0000 -76946.8475 -76946.8475 0.0000 -4246.1854 -4240.9392 329585.6008 -4246.1854 -4240.9392 PRESSURE: 3376 -4374.4 -84.0951 -62.0321 -84.0951 -4368.79 -3.19466 -62.0321 -3.19466 -3990.2 GPRESSURE: 3376 -4371.77 -85.0542 -62.3892 -84.9001 -4365.26 -2.98326 -64.2727 -4.09419 -3986.66 ENERGY: 3376 2604.6378 3614.2425 5551.3970 9.3313 -91161.5457 2434.5992 0.0000 0.0000 0.0000 -76947.3380 0.0000 -76947.3380 -76947.3380 0.0000 -4244.4645 -4241.2270 329585.6008 -4244.4645 -4241.2270 PRESSURE: 3377 -4377.37 -88.0029 -62.2826 -88.0029 -4362.85 -5.45258 -62.2826 -5.45258 -3986.11 GPRESSURE: 3377 -4376.76 -88.1656 -62.6477 -87.92 -4362.79 -4.86015 -64.4661 -5.99623 -3985.61 ENERGY: 3377 2606.4841 3618.6109 5551.3025 9.4227 -91166.7617 2435.8169 0.0000 0.0000 0.0000 -76945.1246 0.0000 -76945.1246 -76945.1246 0.0000 -4242.1127 -4241.7205 329585.6008 -4242.1127 -4241.7205 LINE MINIMIZER BRACKET: DX 0.000600272 0.00120054 DU -0.490428 2.21332 DUDX -1604.33 102.233 3518.6 PRESSURE: 3378 -4374.27 -83.9048 -62.0197 -83.9048 -4369.11 -3.08846 -62.0197 -3.08846 -3990.41 GPRESSURE: 3378 -4371.49 -84.9043 -62.376 -84.7546 -4365.37 -2.89794 -64.2617 -4.00526 -3986.67 ENERGY: 3378 2604.6165 3614.0511 5551.4029 9.3279 -91161.2631 2434.5462 0.0000 0.0000 0.0000 -76947.3185 0.0000 -76947.3185 -76947.3185 0.0000 -4244.5987 -4241.1778 329585.6008 -4244.5987 -4241.1778 LINE MINIMIZER BRACKET: DX 6.00272e-05 0.00120054 DU -0.0194524 2.21332 DUDX -68.4445 102.233 3518.6 PRESSURE: 3379 -4374.38 -84.0751 -62.0319 -84.0751 -4368.83 -3.18631 -62.0319 -3.18631 -3990.23 GPRESSURE: 3379 -4371.73 -85.0394 -62.3888 -84.8858 -4365.27 -2.97721 -64.2722 -4.08769 -3986.66 ENERGY: 3379 2604.6349 3614.2194 5551.3977 9.3309 -91161.5108 2434.5928 0.0000 0.0000 0.0000 -76947.3351 0.0000 -76947.3351 -76947.3351 0.0000 -4244.4791 -4241.2198 329585.6008 -4244.4791 -4241.2198 LINE MINIMIZER BRACKET: DX 7.19782e-06 0.00120054 DU -0.00282968 2.21332 DUDX 81.7652 102.233 3518.6 PRESSURE: 3380 -4374.4 -84.0951 -62.0321 -84.0951 -4368.79 -3.19466 -62.0321 -3.19466 -3990.2 GPRESSURE: 3380 -4371.77 -85.0542 -62.3892 -84.9001 -4365.26 -2.98326 -64.2727 -4.09419 -3986.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 2604.6378 3614.2425 5551.3970 9.3313 -91161.5457 2434.5992 0.0000 0.0000 0.0000 -76947.3380 0.0000 -76947.3380 -76947.3380 0.0000 -4244.4645 -4241.2270 329585.6008 -4244.4645 -4241.2270 LINE MINIMIZER REDUCING GRADIENT FROM 3088.33 TO 3.08833 PRESSURE: 3381 -4368.07 -80.0034 -63.4782 -80.0034 -4365.64 -2.4654 -63.4782 -2.4654 -3985.14 GPRESSURE: 3381 -4371.14 -81.0579 -63.2259 -80.9535 -4367.11 -1.44001 -65.0185 -2.79093 -3986.85 ENERGY: 3381 2603.2859 3615.2573 5551.3273 9.2489 -91162.8799 2435.0949 0.0000 0.0000 0.0000 -76948.6657 0.0000 -76948.6657 -76948.6657 0.0000 -4239.6158 -4241.7022 329585.6008 -4239.6158 -4241.7022 PRESSURE: 3382 -4362.18 -75.8895 -64.9365 -75.8895 -4362.9 -1.73629 -64.9365 -1.73629 -3980.45 GPRESSURE: 3382 -4370.61 -77.0435 -64.0805 -76.9918 -4369.04 0.0950966 -65.7861 -1.49808 -3987.04 ENERGY: 3382 2602.5620 3616.4839 5551.2690 9.1810 -91164.2553 2435.6573 0.0000 0.0000 0.0000 -76949.1022 0.0000 -76949.1022 -76949.1022 0.0000 -4235.1759 -4242.2286 329585.6008 -4235.1759 -4242.2286 PRESSURE: 3383 -4351.42 -67.6296 -67.8532 -67.6296 -4358.57 -0.216276 -67.8532 -0.216276 -3972.42 GPRESSURE: 3383 -4369.48 -68.9982 -65.7949 -69.0465 -4373.01 3.20295 -67.3247 1.12897 -3987.64 ENERGY: 3383 2602.9945 3619.5724 5551.1872 9.0880 -91167.0829 2436.9820 0.0000 0.0000 0.0000 -76947.2589 0.0000 -76947.2589 -76947.2589 0.0000 -4227.4675 -4243.3799 329585.6008 -4227.4675 -4243.3799 LINE MINIMIZER BRACKET: DX 0.00058704 0.00117408 DU -0.436486 1.84329 DUDX -1518.75 48.792 3178.63 PRESSURE: 3384 -4362.75 -76.2983 -64.7873 -76.2983 -4363.16 -1.81599 -64.7873 -1.81599 -3980.91 GPRESSURE: 3384 -4370.66 -77.4426 -63.991 -77.3843 -4368.85 -0.0662477 -65.7054 -1.63392 -3987.03 ENERGY: 3384 2602.6061 3616.3517 5551.2743 9.1871 -91164.1210 2435.5980 0.0000 0.0000 0.0000 -76949.1036 0.0000 -76949.1036 -76949.1036 0.0000 -4235.6074 -4242.1801 329585.6008 -4235.6074 -4242.1801 LINE MINIMIZER BRACKET: DX 0.000528336 5.8704e-05 DU -0.43793 0.00144397 DUDX -1518.75 -107.888 48.792 PRESSURE: 3385 -4362.51 -76.1331 -64.8458 -76.1331 -4363.05 -1.7851 -64.8458 -1.7851 -3980.71 GPRESSURE: 3385 -4370.63 -77.2817 -64.025 -77.2254 -4368.92 -0.00203855 -65.7353 -1.58023 -3987.02 ENERGY: 3385 2602.5874 3616.4053 5551.2722 9.1846 -91164.1687 2435.6221 0.0000 0.0000 0.0000 -76949.0971 0.0000 -76949.0971 -76949.0971 0.0000 -4235.4230 -4242.1915 329585.6008 -4235.4230 -4242.1915 LINE MINIMIZER BRACKET: DX 0.000528336 2.39025e-05 DU -0.43793 0.00648841 DUDX -1518.75 -107.888 -44.1022 PRESSURE: 3386 -4362.75 -76.2983 -64.7873 -76.2983 -4363.16 -1.81599 -64.7873 -1.81599 -3980.91 GPRESSURE: 3386 -4370.66 -77.4426 -63.991 -77.3843 -4368.85 -0.0662477 -65.7054 -1.63392 -3987.03 ENERGY: 3386 2602.6061 3616.3517 5551.2743 9.1871 -91164.1210 2435.5980 0.0000 0.0000 0.0000 -76949.1036 0.0000 -76949.1036 -76949.1036 0.0000 -4235.6074 -4242.1801 329585.6008 -4235.6074 -4242.1801 LINE MINIMIZER REDUCING GRADIENT FROM 2571.25 TO 2.57125 PRESSURE: 3387 -4360.55 -79.3501 -64.9586 -79.3501 -4362.54 -2.16522 -64.9586 -2.16522 -3985.53 GPRESSURE: 3387 -4370.2 -79.8594 -64.1374 -80.2831 -4369.06 -0.293534 -65.786 -2.5031 -3992.77 ENERGY: 3387 2601.9189 3616.5454 5551.2595 9.0846 -91165.3169 2436.1838 0.0000 0.0000 0.0000 -76950.3248 0.0000 -76950.3248 -76950.3248 0.0000 -4236.2037 -4244.0076 329585.6008 -4236.2037 -4244.0076 PRESSURE: 3388 -4358.62 -82.3869 -65.1188 -82.3869 -4362.13 -2.51071 -65.1188 -2.51071 -3990.49 GPRESSURE: 3388 -4369.74 -82.2618 -64.2702 -83.1662 -4369.24 -0.52023 -65.8526 -3.36871 -3998.58 ENERGY: 3388 2601.8091 3616.9419 5551.2612 9.0120 -91166.4961 2436.8175 0.0000 0.0000 0.0000 -76950.6545 0.0000 -76950.6545 -76950.6545 0.0000 -4237.0796 -4245.8525 329585.6008 -4237.0796 -4245.8525 PRESSURE: 3389 -4355.76 -88.4982 -65.291 -88.4982 -4362.17 -3.24329 -65.291 -3.24329 -4001.26 GPRESSURE: 3389 -4369.04 -87.11 -64.4005 -88.975 -4369.68 -1.01506 -65.8372 -5.14576 -4010.22 ENERGY: 3389 2603.3208 3618.3442 5551.3140 8.9570 -91168.8579 2438.2290 0.0000 0.0000 0.0000 -76948.6929 0.0000 -76948.6929 -76948.6929 0.0000 -4239.7324 -4249.6482 329585.6008 -4239.7324 -4249.6482 LINE MINIMIZER BRACKET: DX 0.000628573 0.00125715 DU -0.32972 1.96159 DUDX -1191.9 187.705 2947.63 PRESSURE: 3390 -4358.85 -81.989 -65.0905 -81.989 -4362.13 -2.48095 -65.0905 -2.48095 -3989.81 GPRESSURE: 3390 -4369.79 -81.9465 -64.2439 -82.7891 -4369.18 -0.504949 -65.8368 -3.27007 -3997.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 2601.7905 3616.8780 5551.2600 9.0198 -91166.3241 2436.7313 0.0000 0.0000 0.0000 -76950.6444 0.0000 -76950.6444 -76950.6444 0.0000 -4236.9275 -4245.5880 329585.6008 -4236.9275 -4245.5880 LINE MINIMIZER BRACKET: DX 8.28257e-05 0.00125715 DU -0.0100809 1.96159 DUDX 5.86826 187.705 2947.63 PRESSURE: 3391 -4358.62 -82.3869 -65.1188 -82.3869 -4362.13 -2.51071 -65.1188 -2.51071 -3990.49 GPRESSURE: 3391 -4369.74 -82.2618 -64.2702 -83.1662 -4369.24 -0.52023 -65.8526 -3.36871 -3998.58 ENERGY: 3391 2601.8091 3616.9419 5551.2612 9.0120 -91166.4961 2436.8175 0.0000 0.0000 0.0000 -76950.6545 0.0000 -76950.6545 -76950.6545 0.0000 -4237.0796 -4245.8525 329585.6008 -4237.0796 -4245.8525 LINE MINIMIZER REDUCING GRADIENT FROM 2765 TO 2.765 PRESSURE: 3392 -4358.8 -82.2731 -64.4897 -82.2731 -4364.62 -2.50297 -64.4897 -2.50297 -3987.31 GPRESSURE: 3392 -4366.54 -81.6334 -64.0553 -82.3138 -4368.28 -0.844487 -65.0807 -3.10893 -3993.73 ENERGY: 3392 2602.4092 3616.4937 5551.2660 8.9780 -91168.3332 2437.3769 0.0000 0.0000 0.0000 -76951.8094 0.0000 -76951.8094 -76951.8094 0.0000 -4236.9098 -4242.8517 329585.6008 -4236.9098 -4242.8517 PRESSURE: 3393 -4359.23 -82.206 -63.8252 -82.206 -4367.45 -2.49529 -63.8252 -2.49529 -3984.48 GPRESSURE: 3393 -4363.32 -81.058 -63.8099 -81.5098 -4367.39 -1.16514 -64.277 -2.84695 -3988.96 ENERGY: 3393 2603.4616 3616.2368 5551.2819 8.9647 -91170.1891 2437.9863 0.0000 0.0000 0.0000 -76952.2578 0.0000 -76952.2578 -76952.2578 0.0000 -4237.0556 -4239.8912 329585.6008 -4237.0556 -4239.8912 PRESSURE: 3394 -4360.88 -82 -62.5405 -82 -4373.78 -2.59038 -62.5405 -2.59038 -3979.78 GPRESSURE: 3394 -4356.82 -79.8472 -63.3733 -79.8398 -4365.47 -1.9178 -62.719 -2.43236 -3979.54 ENERGY: 3394 2606.9248 3616.2971 5551.3473 9.0000 -91173.8332 2439.3552 0.0000 0.0000 0.0000 -76950.9087 0.0000 -76950.9087 -76950.9087 0.0000 -4238.1485 -4233.9442 329585.6008 -4238.1485 -4233.9442 LINE MINIMIZER BRACKET: DX 0.000544832 0.00108966 DU -0.448406 1.34905 DUDX -1446.79 -127.948 2513.17 PRESSURE: 3395 -4359.33 -82.2051 -63.6907 -82.2051 -4368.02 -2.48154 -63.6907 -2.48154 -3983.96 GPRESSURE: 3395 -4362.65 -80.9569 -63.7595 -81.3616 -4367.18 -1.2167 -64.1152 -2.78219 -3988.02 ENERGY: 3395 2603.7263 3616.2084 5551.2865 8.9645 -91170.5441 2438.1142 0.0000 0.0000 0.0000 -76952.2443 0.0000 -76952.2443 -76952.2443 0.0000 -4237.1010 -4239.2824 329585.6008 -4237.1010 -4239.2824 LINE MINIMIZER BRACKET: DX 0.000544832 0.000108966 DU -0.448406 0.0135367 DUDX -1446.79 -127.948 135.893 PRESSURE: 3396 -4359.27 -82.2028 -63.7885 -82.2028 -4367.61 -2.49486 -63.7885 -2.49486 -3984.35 GPRESSURE: 3396 -4363.17 -81.0291 -63.7949 -81.4695 -4367.35 -1.18085 -64.234 -2.83391 -3988.73 ENERGY: 3396 2603.5270 3616.2289 5551.2830 8.9646 -91170.2894 2438.0186 0.0000 0.0000 0.0000 -76952.2673 0.0000 -76952.2673 -76952.2673 0.0000 -4237.0780 -4239.7487 329585.6008 -4237.0780 -4239.7487 LINE MINIMIZER BRACKET: DX 2.76435e-05 8.13229e-05 DU -0.00953972 0.0230764 DUDX -127.948 -61.0065 135.893 PRESSURE: 3397 -4359.27 -82.2018 -63.776 -82.2018 -4367.64 -2.49798 -63.776 -2.49798 -3984.31 GPRESSURE: 3397 -4363.11 -81.0209 -63.7888 -81.4576 -4367.33 -1.18871 -64.2196 -2.83324 -3988.66 ENERGY: 3397 2603.5465 3616.2266 5551.2834 8.9646 -91170.3097 2438.0281 0.0000 0.0000 0.0000 -76952.2606 0.0000 -76952.2606 -76952.2606 0.0000 -4237.0739 -4239.6959 329585.6008 -4237.0739 -4239.6959 LINE MINIMIZER BRACKET: DX 2.76435e-05 8.13229e-06 DU -0.00953972 0.00675785 DUDX -127.948 -61.0065 -41.3202 PRESSURE: 3398 -4359.27 -82.2028 -63.7885 -82.2028 -4367.61 -2.49486 -63.7885 -2.49486 -3984.35 GPRESSURE: 3398 -4363.17 -81.0291 -63.7949 -81.4695 -4367.35 -1.18085 -64.234 -2.83391 -3988.73 ENERGY: 3398 2603.5270 3616.2289 5551.2830 8.9646 -91170.2894 2438.0186 0.0000 0.0000 0.0000 -76952.2673 0.0000 -76952.2673 -76952.2673 0.0000 -4237.0780 -4239.7487 329585.6008 -4237.0780 -4239.7487 LINE MINIMIZER REDUCING GRADIENT FROM 2619.64 TO 2.61964 PRESSURE: 3399 -4362.39 -80.993 -65.9433 -80.993 -4371.27 -2.31238 -65.9433 -2.31238 -3992.28 GPRESSURE: 3399 -4363.18 -79.9872 -65.6819 -79.896 -4368.8 -1.20544 -65.7267 -1.69315 -3992 ENERGY: 3399 2604.0110 3615.4456 5551.2313 9.0259 -91171.7420 2438.7325 0.0000 0.0000 0.0000 -76953.2957 0.0000 -76953.2957 -76953.2957 0.0000 -4241.9787 -4241.3251 329585.6008 -4241.9787 -4241.3251 PRESSURE: 3400 -4365.84 -79.692 -68.1064 -79.692 -4375.43 -2.1433 -68.1064 -2.1433 -4000.54 GPRESSURE: 3400 -4363.29 -78.8499 -67.5809 -78.2305 -4370.49 -1.25006 -67.2236 -0.568017 -3995.37 TIMING: 3400 CPU: 1342.1, 0.387479/step Wall: 1342.1, 0.387479/step, 0.0645798 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400 2605.0514 3614.8379 5551.1891 9.0986 -91173.2940 2439.4862 0.0000 0.0000 0.0000 -76953.6308 0.0000 -76953.6308 -76953.6308 0.0000 -4247.2693 -4243.0518 329585.6008 -4247.2693 -4243.0518 PRESSURE: 3401 -4373.59 -77.1058 -72.5328 -77.1058 -4384.54 -1.76954 -72.5328 -1.76954 -4017.77 GPRESSURE: 3401 -4363.65 -76.5853 -71.4665 -74.9132 -4373.97 -1.29793 -70.3174 1.71015 -4002.09 ENERGY: 3401 2608.8021 3614.1491 5551.1337 9.2784 -91176.3666 2441.1138 0.0000 0.0000 0.0000 -76951.8895 0.0000 -76951.8895 -76951.8895 0.0000 -4258.6331 -4246.5709 329585.6008 -4258.6331 -4246.5709 LINE MINIMIZER BRACKET: DX 0.00057148 0.00114296 DU -0.335059 1.74128 DUDX -1239.94 140.62 2904.38 PRESSURE: 3402 -4365.48 -79.8303 -67.8896 -79.8303 -4374.99 -2.1525 -67.8896 -2.1525 -3999.71 GPRESSURE: 3402 -4363.28 -78.9724 -67.3904 -78.4056 -4370.31 -1.23837 -67.0735 -0.672753 -3995.03 ENERGY: 3402 2604.9223 3614.8908 5551.1929 9.0908 -91173.1372 2439.4091 0.0000 0.0000 0.0000 -76953.6314 0.0000 -76953.6314 -76953.6314 0.0000 -4246.7261 -4242.8757 329585.6008 -4246.7261 -4242.8757 LINE MINIMIZER BRACKET: DX 0.000514332 5.7148e-05 DU -0.335633 0.000573194 DUDX -1239.94 2.52673 140.62 LINE MINIMIZER REDUCING GRADIENT FROM 3063.48 TO 3.06348 PRESSURE: 3403 -4364.89 -80.4012 -66.5615 -80.4012 -4372.86 -1.95989 -66.5615 -1.95989 -4000.56 GPRESSURE: 3403 -4362.4 -79.8236 -65.8775 -79.6371 -4368.16 -1.00977 -66.0139 0.372735 -3995.18 ENERGY: 3403 2605.1754 3613.3533 5551.1007 9.1806 -91173.8317 2440.1690 0.0000 0.0000 0.0000 -76954.8526 0.0000 -76954.8526 -76954.8526 0.0000 -4246.1008 -4241.9132 329585.6008 -4246.1008 -4241.9132 PRESSURE: 3404 -4364.66 -81.0163 -65.2472 -81.0163 -4370.94 -1.78943 -65.2472 -1.78943 -4001.67 GPRESSURE: 3404 -4361.61 -80.724 -64.3802 -80.9102 -4365.95 -0.807045 -64.9705 1.39015 -3995.33 ENERGY: 3404 2605.8137 3611.9815 5551.0236 9.2987 -91174.5231 2440.9730 0.0000 0.0000 0.0000 -76955.4326 0.0000 -76955.4326 -76955.4326 0.0000 -4245.7545 -4240.9615 329585.6008 -4245.7545 -4240.9615 PRESSURE: 3405 -4365.01 -82.1728 -62.4591 -82.1728 -4367.87 -1.4766 -62.4591 -1.4766 -4004.77 GPRESSURE: 3405 -4360.05 -82.4532 -61.2358 -83.3775 -4361.49 -0.435227 -62.7289 3.3922 -3995.7 ENERGY: 3405 2608.2452 3609.7343 5550.9150 9.6193 -91175.8829 2442.7136 0.0000 0.0000 0.0000 -76954.6555 0.0000 -76954.6555 -76954.6555 0.0000 -4245.8829 -4239.0788 329585.6008 -4245.8829 -4239.0788 LINE MINIMIZER BRACKET: DX 0.000501412 0.00100282 DU -0.580032 0.777116 DUDX -1794 -524.625 2013.91 PRESSURE: 3406 -4364.62 -81.2412 -64.6646 -81.2412 -4370.18 -1.71013 -64.6646 -1.71013 -4002.16 GPRESSURE: 3406 -4361.27 -81.0643 -63.7251 -81.3994 -4364.99 -0.713733 -64.4963 1.80948 -3995.35 ENERGY: 3406 2606.1805 3611.4746 5550.9967 9.3543 -91174.7653 2441.3101 0.0000 0.0000 0.0000 -76955.4490 0.0000 -76955.4490 -76955.4490 0.0000 -4245.6516 -4240.5388 329585.6008 -4245.6516 -4240.5388 LINE MINIMIZER BRACKET: DX 0.000202418 0.000800406 DU -0.0164124 0.793529 DUDX -524.625 -12.274 2013.91 PRESSURE: 3407 -4364.61 -81.3415 -64.4284 -81.3415 -4369.91 -1.68568 -64.4284 -1.68568 -4002.36 GPRESSURE: 3407 -4361.13 -81.2111 -63.4588 -81.6056 -4364.64 -0.684307 -64.3033 1.96955 -3995.36 ENERGY: 3407 2606.3429 3611.2816 5550.9868 9.3776 -91174.8652 2441.4453 0.0000 0.0000 0.0000 -76955.4310 0.0000 -76955.4310 -76955.4310 0.0000 -4245.6283 -4240.3780 329585.6008 -4245.6283 -4240.3780 LINE MINIMIZER BRACKET: DX 0.000202418 8.00406e-05 DU -0.0164124 0.018038 DUDX -524.625 -12.274 190.264 PRESSURE: 3408 -4364.62 -81.2497 -64.6427 -81.2497 -4370.16 -1.70879 -64.6427 -1.70879 -4002.19 GPRESSURE: 3408 -4361.26 -81.0772 -63.6999 -81.4191 -4364.96 -0.711692 -64.4786 1.8242 -3995.36 ENERGY: 3408 2606.1963 3611.4551 5550.9957 9.3566 -91174.7806 2441.3235 0.0000 0.0000 0.0000 -76955.4533 0.0000 -76955.4533 -76955.4533 0.0000 -4245.6552 -4240.5291 329585.6008 -4245.6552 -4240.5291 LINE MINIMIZER BRACKET: DX 8.00406e-06 7.20365e-05 DU -0.00431887 0.0223569 DUDX -12.274 7.98858 190.264 PRESSURE: 3409 -4364.62 -81.2499 -64.6462 -81.2499 -4370.16 -1.70945 -64.6462 -1.70945 -4002.18 GPRESSURE: 3409 -4361.26 -81.0771 -63.704 -81.4182 -4364.96 -0.712375 -64.4818 1.82214 -3995.36 ENERGY: 3409 2606.1948 3611.4570 5550.9958 9.3564 -91174.7779 2441.3222 0.0000 0.0000 0.0000 -76955.4517 0.0000 -76955.4517 -76955.4517 0.0000 -4245.6533 -4240.5285 329585.6008 -4245.6533 -4240.5285 LINE MINIMIZER BRACKET: DX 8.00406e-07 7.20365e-05 DU -0.00165273 0.0223569 DUDX 5.9693 7.98858 190.264 PRESSURE: 3410 -4364.62 -81.2497 -64.6427 -81.2497 -4370.16 -1.70879 -64.6427 -1.70879 -4002.19 GPRESSURE: 3410 -4361.26 -81.0772 -63.6999 -81.4191 -4364.96 -0.711692 -64.4786 1.8242 -3995.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 2606.1963 3611.4551 5550.9957 9.3566 -91174.7806 2441.3235 0.0000 0.0000 0.0000 -76955.4533 0.0000 -76955.4533 -76955.4533 0.0000 -4245.6552 -4240.5291 329585.6008 -4245.6552 -4240.5291 LINE MINIMIZER REDUCING GRADIENT FROM 2721.93 TO 2.72193 PRESSURE: 3411 -4366.75 -81.2314 -65.6926 -81.2314 -4371.04 -1.26559 -65.6926 -1.26559 -3998.21 GPRESSURE: 3411 -4363.47 -80.8109 -64.8507 -81.6244 -4365.79 -0.795749 -65.9394 1.96696 -3992.62 ENERGY: 3411 2605.9432 3610.4549 5550.9450 9.3604 -91175.4465 2442.2116 0.0000 0.0000 0.0000 -76956.5313 0.0000 -76956.5313 -76956.5313 0.0000 -4245.3315 -4240.6275 329585.6008 -4245.3315 -4240.6275 PRESSURE: 3412 -4369.2 -81.1904 -66.7838 -81.1904 -4372.22 -0.863273 -66.7838 -0.863273 -3994.55 GPRESSURE: 3412 -4365.76 -80.5183 -66.0447 -81.8019 -4366.68 -0.921556 -67.4393 2.06864 -3989.98 ENERGY: 3412 2606.1223 3609.5988 5550.9018 9.3784 -91176.1635 2443.1365 0.0000 0.0000 0.0000 -76957.0257 0.0000 -76957.0257 -76957.0257 0.0000 -4245.3241 -4240.8042 329585.6008 -4245.3241 -4240.8042 PRESSURE: 3413 -4374.74 -81.1502 -68.7983 -81.1502 -4375.27 -0.0305884 -68.7983 -0.0305884 -3987.92 GPRESSURE: 3413 -4370.22 -79.9675 -68.263 -82.1839 -4368.45 -1.14817 -70.2605 2.29555 -3984.68 ENERGY: 3413 2607.7788 3608.3185 5550.8377 9.4566 -91177.5118 2445.0977 0.0000 0.0000 0.0000 -76956.0225 0.0000 -76956.0225 -76956.0225 0.0000 -4245.9770 -4241.1193 329585.6008 -4245.9770 -4241.1193 LINE MINIMIZER BRACKET: DX 0.00052025 0.0010405 DU -0.494371 1.00315 DUDX -1506.4 -289.894 2146.61 PRESSURE: 3414 -4369.77 -81.1731 -67.0266 -81.1731 -4372.52 -0.764364 -67.0266 -0.764364 -3993.76 GPRESSURE: 3414 -4366.25 -80.4425 -66.312 -81.8342 -4366.88 -0.944705 -67.7747 2.09929 -3989.39 ENERGY: 3414 2606.2252 3609.4214 5550.8929 9.3845 -91176.3226 2443.3556 0.0000 0.0000 0.0000 -76957.0430 0.0000 -76957.0430 -76957.0430 0.0000 -4245.3510 -4240.8399 329585.6008 -4245.3510 -4240.8399 LINE MINIMIZER BRACKET: DX 0.000120269 0.000920231 DU -0.017283 1.02044 DUDX -289.894 -8.46266 2146.61 PRESSURE: 3415 -4370.23 -81.1698 -67.2058 -81.1698 -4372.79 -0.688292 -67.2058 -0.688292 -3993.14 GPRESSURE: 3415 -4366.64 -80.3956 -66.51 -81.867 -4367.06 -0.961115 -68.0253 2.12225 -3988.92 ENERGY: 3415 2606.3196 3609.2908 5550.8863 9.3897 -91176.4490 2443.5246 0.0000 0.0000 0.0000 -76957.0379 0.0000 -76957.0379 -76957.0379 0.0000 -4245.3864 -4240.8736 329585.6008 -4245.3864 -4240.8736 LINE MINIMIZER BRACKET: DX 0.000120269 9.20231e-05 DU -0.017283 0.00503774 DUDX -289.894 -8.46266 206.868 PRESSURE: 3416 -4369.81 -81.1753 -67.0433 -81.1753 -4372.55 -0.752272 -67.0433 -0.752272 -3993.69 GPRESSURE: 3416 -4366.29 -80.4407 -66.3304 -81.8401 -4366.9 -0.942 -67.7983 2.10584 -3989.34 ENERGY: 3416 2606.2340 3609.4081 5550.8922 9.3850 -91176.3342 2443.3725 0.0000 0.0000 0.0000 -76957.0423 0.0000 -76957.0423 -76957.0423 0.0000 -4245.3530 -4240.8420 329585.6008 -4245.3530 -4240.8420 LINE MINIMIZER BRACKET: DX 0.000120269 9.20231e-06 DU -0.017283 0.000659109 DUDX -289.894 -8.46266 13.0618 PRESSURE: 3417 -4369.78 -81.1731 -67.0285 -81.1731 -4372.53 -0.763583 -67.0285 -0.763583 -3993.75 GPRESSURE: 3417 -4366.26 -80.442 -66.3141 -81.8346 -4366.88 -0.944858 -67.7773 2.09953 -3989.38 ENERGY: 3417 2606.2261 3609.4200 5550.8928 9.3846 -91176.3238 2443.3573 0.0000 0.0000 0.0000 -76957.0429 0.0000 -76957.0429 -76957.0429 0.0000 -4245.3512 -4240.8402 329585.6008 -4245.3512 -4240.8402 LINE MINIMIZER BRACKET: DX 0.000120269 9.20231e-07 DU -0.017283 2.79826e-05 DUDX -289.894 -8.46266 -6.30933 PRESSURE: 3418 -4369.77 -81.1731 -67.0266 -81.1731 -4372.52 -0.764364 -67.0266 -0.764364 -3993.76 GPRESSURE: 3418 -4366.25 -80.4425 -66.312 -81.8342 -4366.88 -0.944705 -67.7747 2.09929 -3989.39 ENERGY: 3418 2606.2252 3609.4214 5550.8929 9.3845 -91176.3226 2443.3556 0.0000 0.0000 0.0000 -76957.0430 0.0000 -76957.0430 -76957.0430 0.0000 -4245.3510 -4240.8399 329585.6008 -4245.3510 -4240.8399 LINE MINIMIZER REDUCING GRADIENT FROM 2805.68 TO 2.80568 PRESSURE: 3419 -4368.25 -81.0614 -65.9746 -81.0614 -4366.12 0.708953 -65.9746 0.708953 -3999.07 GPRESSURE: 3419 -4363.16 -80.5686 -65.1306 -81.7665 -4360.19 -0.000369618 -66.4598 3.36902 -3992.32 ENERGY: 3419 2605.9384 3609.4392 5550.8701 9.2895 -91177.9672 2444.3628 0.0000 0.0000 0.0000 -76958.0672 0.0000 -76958.0672 -76958.0672 0.0000 -4244.4802 -4238.5557 329585.6008 -4244.4802 -4238.5557 PRESSURE: 3420 -4367.02 -80.9811 -64.9395 -80.9811 -4359.92 2.16425 -64.9395 2.16425 -4004.59 GPRESSURE: 3420 -4360.13 -80.7147 -63.9633 -81.7238 -4353.48 0.927494 -65.1655 4.62399 -3995.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 2606.1432 3609.6122 5550.8577 9.2142 -91179.5896 2445.4054 0.0000 0.0000 0.0000 -76958.3570 0.0000 -76958.3570 -76958.3570 0.0000 -4243.8445 -4236.2828 329585.6008 -4243.8445 -4236.2828 PRESSURE: 3421 -4365.27 -80.8687 -62.8309 -80.8687 -4348.3 5.08013 -62.8309 5.08013 -4016.64 GPRESSURE: 3421 -4354.1 -81.0281 -61.5973 -81.6617 -4340.16 2.79878 -62.5396 7.14721 -4001.43 ENERGY: 3421 2608.0283 3610.4235 5550.8643 9.1227 -91182.8756 2447.5973 0.0000 0.0000 0.0000 -76956.8396 0.0000 -76956.8396 -76956.8396 0.0000 -4243.4039 -4231.8984 329585.6008 -4243.4039 -4231.8984 LINE MINIMIZER BRACKET: DX 0.000495057 0.000990115 DU -0.289799 1.5174 DUDX -1370.73 64.9266 2938.89 PRESSURE: 3422 -4367.14 -80.9869 -65.0583 -80.9869 -4360.52 2.01323 -65.0583 2.01323 -4004.03 GPRESSURE: 3422 -4360.44 -80.6989 -64.0955 -81.7267 -4354.14 0.82927 -65.31 4.49162 -3994.95 ENERGY: 3422 2606.1006 3609.5879 5550.8585 9.2208 -91179.4272 2445.2995 0.0000 0.0000 0.0000 -76958.3599 0.0000 -76958.3599 -76958.3599 0.0000 -4243.8961 -4236.5084 329585.6008 -4243.8961 -4236.5084 LINE MINIMIZER BRACKET: DX 0.000445552 4.95057e-05 DU -0.292702 0.00290245 DUDX -1370.73 -78.644 64.9266 PRESSURE: 3423 -4367.11 -80.9862 -65.026 -80.9862 -4360.35 2.0515 -65.026 2.0515 -4004.2 GPRESSURE: 3423 -4360.36 -80.7045 -64.0594 -81.7269 -4353.95 0.852519 -65.2706 4.5239 -3995.04 ENERGY: 3423 2606.1123 3609.5947 5550.8582 9.2189 -91179.4778 2445.3298 0.0000 0.0000 0.0000 -76958.3638 0.0000 -76958.3638 -76958.3638 0.0000 -4243.8858 -4236.4486 329585.6008 -4243.8858 -4236.4486 LINE MINIMIZER BRACKET: DX 1.4181e-05 3.53247e-05 DU -0.00396214 0.00686458 DUDX -78.644 -37.5134 64.9266 PRESSURE: 3424 -4367.1 -80.9858 -65.0169 -80.9858 -4360.31 2.06852 -65.0169 2.06852 -4004.24 GPRESSURE: 3424 -4360.34 -80.7056 -64.0491 -81.7269 -4353.91 0.865591 -65.2596 4.53998 -3995.07 ENERGY: 3424 2606.1153 3609.5964 5550.8582 9.2184 -91179.4936 2445.3374 0.0000 0.0000 0.0000 -76958.3679 0.0000 -76958.3679 -76958.3679 0.0000 -4243.8871 -4236.4375 329585.6008 -4243.8871 -4236.4375 LINE MINIMIZER BRACKET: DX 3.53247e-06 3.17922e-05 DU -0.00406959 0.0109342 DUDX -37.5134 -27.2679 64.9266 PRESSURE: 3425 -4367.1 -80.9903 -65.0079 -80.9903 -4360.28 2.08005 -65.0079 2.08005 -4004.28 GPRESSURE: 3425 -4360.32 -80.7113 -64.0394 -81.7314 -4353.87 0.873556 -65.2489 4.55058 -3995.08 ENERGY: 3425 2606.1180 3609.5980 5550.8581 9.2180 -91179.5043 2445.3442 0.0000 0.0000 0.0000 -76958.3681 0.0000 -76958.3681 -76958.3681 0.0000 -4243.8841 -4236.4234 329585.6008 -4243.8841 -4236.4234 LINE MINIMIZER BRACKET: DX 3.17922e-06 2.8613e-05 DU -0.000167095 0.0111013 DUDX -27.2679 -18.0467 64.9266 PRESSURE: 3426 -4367.09 -80.9903 -65.003 -80.9903 -4360.24 2.0909 -65.003 2.0909 -4004.31 GPRESSURE: 3426 -4360.3 -80.7126 -64.0338 -81.7315 -4353.83 0.881346 -65.2424 4.56008 -3995.1 ENERGY: 3426 2606.1205 3609.5994 5550.8581 9.2176 -91179.5123 2445.3503 0.0000 0.0000 0.0000 -76958.3665 0.0000 -76958.3665 -76958.3665 0.0000 -4243.8794 -4236.4086 329585.6008 -4243.8794 -4236.4086 LINE MINIMIZER BRACKET: DX 3.17922e-06 2.8613e-06 DU -0.000167095 0.00156497 DUDX -27.2679 -18.0467 -9.75127 PRESSURE: 3427 -4367.1 -80.9903 -65.0079 -80.9903 -4360.28 2.08005 -65.0079 2.08005 -4004.28 GPRESSURE: 3427 -4360.32 -80.7113 -64.0394 -81.7314 -4353.87 0.873556 -65.2489 4.55058 -3995.08 ENERGY: 3427 2606.1180 3609.5980 5550.8581 9.2180 -91179.5043 2445.3442 0.0000 0.0000 0.0000 -76958.3681 0.0000 -76958.3681 -76958.3681 0.0000 -4243.8841 -4236.4234 329585.6008 -4243.8841 -4236.4234 LINE MINIMIZER REDUCING GRADIENT FROM 2766.67 TO 2.76667 PRESSURE: 3428 -4365.58 -79.9469 -64.8649 -79.9469 -4360.81 1.47533 -64.8649 1.47533 -4000.25 GPRESSURE: 3428 -4358.41 -80.0859 -63.688 -80.875 -4355.61 0.168215 -65.2491 4.30625 -3990.78 ENERGY: 3428 2606.1626 3610.2231 5550.8341 9.1021 -91181.9339 2446.2121 0.0000 0.0000 0.0000 -76959.3998 0.0000 -76959.3998 -76959.3998 0.0000 -4242.2115 -4234.9370 329585.6008 -4242.2115 -4234.9370 PRESSURE: 3429 -4364.36 -78.9379 -64.7629 -78.9379 -4361.55 0.883392 -64.7629 0.883392 -3996.48 GPRESSURE: 3429 -4356.59 -79.4901 -63.3799 -80.0477 -4357.36 -0.520913 -65.2994 4.07059 -3986.52 ENERGY: 3429 2606.5670 3610.9951 5550.8211 9.0046 -91184.3818 2447.1109 0.0000 0.0000 0.0000 -76959.8831 0.0000 -76959.8831 -76959.8831 0.0000 -4240.7976 -4233.4903 329585.6008 -4240.7976 -4233.4903 PRESSURE: 3430 -4362.82 -76.8105 -64.5915 -76.8105 -4363.86 -0.369311 -64.5915 -0.369311 -3989.81 GPRESSURE: 3430 -4353.16 -78.1734 -62.8109 -78.2748 -4361.02 -1.97105 -65.4426 3.52532 -3978.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 2608.4548 3612.9794 5550.8274 8.8647 -91189.4045 2449.0017 0.0000 0.0000 0.0000 -76959.2765 0.0000 -76959.2765 -76959.2765 0.0000 -4238.8302 -4230.7931 329585.6008 -4238.8302 -4230.7931 LINE MINIMIZER BRACKET: DX 0.00048565 0.0009713 DU -0.483313 0.606607 DUDX -1606.67 -446.778 1873.41 PRESSURE: 3431 -4363.98 -78.4577 -64.7104 -78.4577 -4361.96 0.627394 -64.7104 0.627394 -3995.01 GPRESSURE: 3431 -4355.88 -79.1818 -63.2401 -79.6423 -4358.12 -0.820211 -65.3129 3.96175 -3984.78 ENERGY: 3431 2606.8420 3611.3604 5550.8188 8.9694 -91185.4342 2447.4949 0.0000 0.0000 0.0000 -76959.9488 0.0000 -76959.9488 -76959.9488 0.0000 -4240.3150 -4232.9286 329585.6008 -4240.3150 -4232.9286 LINE MINIMIZER BRACKET: DX 0.000202535 0.000768765 DU -0.0656292 0.672237 DUDX -446.778 37.0715 1873.41 PRESSURE: 3432 -4364.02 -78.5043 -64.7179 -78.5043 -4361.92 0.65015 -64.7179 0.65015 -3995.16 GPRESSURE: 3432 -4355.96 -79.2109 -63.2565 -79.6819 -4358.05 -0.793383 -65.3137 3.96942 -3984.96 ENERGY: 3432 2606.8117 3611.3227 5550.8190 8.9727 -91185.3320 2447.4563 0.0000 0.0000 0.0000 -76959.9497 0.0000 -76959.9497 -76959.9497 0.0000 -4240.3650 -4232.9884 329585.6008 -4240.3650 -4232.9884 LINE MINIMIZER BRACKET: DX 0.000182282 2.02535e-05 DU -0.0665572 0.000928031 DUDX -446.778 -11.3374 37.0715 PRESSURE: 3433 -4364.02 -78.4979 -64.7175 -78.4979 -4361.93 0.645296 -64.7175 0.645296 -3995.14 GPRESSURE: 3433 -4355.95 -79.2061 -63.2551 -79.676 -4358.06 -0.798685 -65.3138 3.96613 -3984.94 ENERGY: 3433 2606.8147 3611.3265 5550.8190 8.9724 -91185.3430 2447.4601 0.0000 0.0000 0.0000 -76959.9504 0.0000 -76959.9504 -76959.9504 0.0000 -4240.3608 -4232.9835 329585.6008 -4240.3608 -4232.9835 LINE MINIMIZER BRACKET: DX 2.02535e-06 1.82282e-05 DU -0.000713972 0.001642 DUDX -11.3374 -6.50293 37.0715 PRESSURE: 3434 -4364.01 -78.4935 -64.7166 -78.4935 -4361.92 0.642431 -64.7166 0.642431 -3995.13 GPRESSURE: 3434 -4355.95 -79.2033 -63.2536 -79.6722 -4358.06 -0.801753 -65.3135 3.96468 -3984.92 ENERGY: 3434 2606.8174 3611.3299 5550.8189 8.9721 -91185.3506 2447.4636 0.0000 0.0000 0.0000 -76959.9488 0.0000 -76959.9488 -76959.9488 0.0000 -4240.3545 -4232.9763 329585.6008 -4240.3545 -4232.9763 LINE MINIMIZER BRACKET: DX 2.02535e-06 1.82282e-06 DU -0.000713972 0.00162518 DUDX -11.3374 -6.50293 -2.15346 PRESSURE: 3435 -4364.02 -78.4979 -64.7175 -78.4979 -4361.93 0.645296 -64.7175 0.645296 -3995.14 GPRESSURE: 3435 -4355.95 -79.2061 -63.2551 -79.676 -4358.06 -0.798685 -65.3138 3.96613 -3984.94 ENERGY: 3435 2606.8147 3611.3265 5550.8190 8.9724 -91185.3430 2447.4601 0.0000 0.0000 0.0000 -76959.9504 0.0000 -76959.9504 -76959.9504 0.0000 -4240.3608 -4232.9835 329585.6008 -4240.3608 -4232.9835 LINE MINIMIZER REDUCING GRADIENT FROM 2564.07 TO 2.56407 PRESSURE: 3436 -4360.23 -79.3145 -64.1711 -79.3145 -4357.67 0.390486 -64.1711 0.390486 -3991.21 GPRESSURE: 3436 -4356.36 -79.4139 -62.1369 -79.4676 -4356.44 -1.29509 -64.9292 3.58563 -3983.91 ENERGY: 3436 2606.3108 3612.0247 5550.7255 8.9448 -91187.2110 2448.1690 0.0000 0.0000 0.0000 -76961.0363 0.0000 -76961.0363 -76961.0363 0.0000 -4236.3693 -4232.2364 329585.6008 -4236.3693 -4232.2364 PRESSURE: 3437 -4356.64 -80.1119 -63.5846 -80.1119 -4353.59 0.143743 -63.5846 0.143743 -3987.46 GPRESSURE: 3437 -4356.78 -79.6021 -60.9845 -79.235 -4354.81 -1.78344 -64.5101 3.2129 -3982.85 ENERGY: 3437 2606.0729 3612.8431 5550.6386 8.9251 -91189.0613 2448.9048 0.0000 0.0000 0.0000 -76961.6768 0.0000 -76961.6768 -76961.6768 0.0000 -4232.5614 -4231.4779 329585.6008 -4232.5614 -4231.4779 PRESSURE: 3438 -4349.92 -81.7795 -62.3523 -81.7795 -4346.15 -0.386942 -62.3523 -0.386942 -3980.56 GPRESSURE: 3438 -4357.46 -80.0373 -58.6328 -78.8297 -4351.67 -2.79611 -63.6263 2.43013 -3980.77 ENERGY: 3438 2606.3938 3614.8405 5550.4845 8.9098 -91192.7474 2450.4577 0.0000 0.0000 0.0000 -76961.6610 0.0000 -76961.6610 -76961.6610 0.0000 -4225.5417 -4229.9638 329585.6008 -4225.5417 -4229.9638 LINE MINIMIZER BRACKET: DX 0.000488383 0.000976766 DU -0.640517 0.0158248 DUDX -1695.53 -827.409 907.915 PRESSURE: 3439 -4353.21 -80.9028 -62.9784 -80.9028 -4349.84 -0.124838 -62.9784 -0.124838 -3984 GPRESSURE: 3439 -4357.08 -79.7896 -59.8282 -79.0094 -4353.27 -2.2898 -64.0737 2.82211 -3981.86 ENERGY: 3439 2606.0976 3613.7625 5550.5597 8.9136 -91190.8693 2449.6528 0.0000 0.0000 0.0000 -76961.8830 0.0000 -76961.8830 -76961.8830 0.0000 -4229.0173 -4230.7334 329585.6008 -4229.0173 -4230.7334 LINE MINIMIZER BRACKET: DX 0.000479004 0.000497762 DU -0.206128 0.221953 DUDX -827.409 23.7392 907.915 PRESSURE: 3440 -4353.56 -80.8151 -63.0409 -80.8151 -4350.21 -0.104058 -63.0409 -0.104058 -3984.34 GPRESSURE: 3440 -4357.06 -79.763 -59.9451 -79.0233 -4353.42 -2.24519 -64.119 2.85503 -3981.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 2606.0837 3613.6654 5550.5673 8.9144 -91190.6942 2449.5768 0.0000 0.0000 0.0000 -76961.8866 0.0000 -76961.8866 -76961.8866 0.0000 -4229.3697 -4230.8147 329585.6008 -4229.3697 -4230.8147 LINE MINIMIZER BRACKET: DX 0.000431103 4.79004e-05 DU -0.209785 0.0036574 DUDX -827.409 -61.3806 23.7392 PRESSURE: 3441 -4353.47 -80.8376 -63.0305 -80.8376 -4350.12 -0.107339 -63.0305 -0.107339 -3984.27 GPRESSURE: 3441 -4357.05 -79.7719 -59.9229 -79.0233 -4353.38 -2.25368 -64.1124 2.84913 -3981.94 ENERGY: 3441 2606.0865 3613.6869 5550.5656 8.9142 -91190.7295 2449.5937 0.0000 0.0000 0.0000 -76961.8824 0.0000 -76961.8824 -76961.8824 0.0000 -4229.2866 -4230.7922 329585.6008 -4229.2866 -4230.7922 LINE MINIMIZER BRACKET: DX 0.000431103 1.06732e-05 DU -0.209785 0.00419037 DUDX -827.409 -61.3806 -42.4294 PRESSURE: 3442 -4353.56 -80.8151 -63.0409 -80.8151 -4350.21 -0.104058 -63.0409 -0.104058 -3984.34 GPRESSURE: 3442 -4357.06 -79.763 -59.9451 -79.0233 -4353.42 -2.24519 -64.119 2.85503 -3981.96 ENERGY: 3442 2606.0837 3613.6654 5550.5673 8.9144 -91190.6942 2449.5768 0.0000 0.0000 0.0000 -76961.8866 0.0000 -76961.8866 -76961.8866 0.0000 -4229.3697 -4230.8147 329585.6008 -4229.3697 -4230.8147 LINE MINIMIZER REDUCING GRADIENT FROM 2706.8 TO 2.7068 PRESSURE: 3443 -4350.56 -81.6423 -62.8498 -81.6423 -4347.29 0.899382 -62.8498 0.899382 -3983.17 GPRESSURE: 3443 -4356.47 -80.4761 -59.3615 -79.1249 -4352.03 -1.57532 -63.5579 3.61587 -3983.98 ENERGY: 3443 2605.0571 3614.3372 5550.4676 8.9802 -91191.9171 2450.1569 0.0000 0.0000 0.0000 -76962.9181 0.0000 -76962.9181 -76962.9181 0.0000 -4227.0072 -4230.8270 329585.6008 -4227.0072 -4230.8270 PRESSURE: 3444 -4347.84 -82.4662 -62.6613 -82.4662 -4344.52 1.92822 -62.6613 1.92822 -3982.24 GPRESSURE: 3444 -4355.96 -81.178 -58.7856 -79.2183 -4350.59 -0.882832 -63.0046 4.40471 -3986.02 ENERGY: 3444 2604.3311 3615.1281 5550.3779 9.0629 -91193.1448 2450.7634 0.0000 0.0000 0.0000 -76963.4814 0.0000 -76963.4814 -76963.4814 0.0000 -4224.8630 -4230.8593 329585.6008 -4224.8630 -4230.8593 PRESSURE: 3445 -4342.96 -84.0634 -62.2377 -84.0634 -4339.63 4.01983 -62.2377 4.01983 -3981.09 GPRESSURE: 3445 -4354.91 -82.5203 -57.6035 -79.3314 -4347.8 0.545255 -61.8658 6.01212 -3990.26 ENERGY: 3445 2603.7812 3617.0673 5550.2290 9.2789 -91195.6136 2452.0564 0.0000 0.0000 0.0000 -76963.2007 0.0000 -76963.2007 -76963.2007 0.0000 -4221.2280 -4230.9903 329585.6008 -4221.2280 -4230.9903 LINE MINIMIZER BRACKET: DX 0.000465394 0.000930787 DU -0.563297 0.280616 DUDX -1700.26 -693.093 1323.62 PRESSURE: 3446 -4346.07 -83.0314 -62.5389 -83.0314 -4342.75 2.62769 -62.5389 2.62769 -3981.73 GPRESSURE: 3446 -4355.62 -81.6575 -58.3961 -79.2707 -4349.64 -0.415359 -62.63 4.9346 -3987.47 ENERGY: 3446 2604.0029 3615.7497 5550.3214 9.1304 -91194.0188 2451.2018 0.0000 0.0000 0.0000 -76963.6124 0.0000 -76963.6124 -76963.6124 0.0000 -4223.5160 -4230.9132 329585.6008 -4223.5160 -4230.9132 LINE MINIMIZER BRACKET: DX 0.00032432 0.000606467 DU -0.131068 0.411684 DUDX -693.093 9.24827 1323.62 PRESSURE: 3447 -4346.25 -82.9763 -62.553 -82.9763 -4342.92 2.55371 -62.553 2.55371 -3981.77 GPRESSURE: 3447 -4355.66 -81.6113 -58.4358 -79.2661 -4349.74 -0.466363 -62.6692 4.87822 -3987.32 ENERGY: 3447 2604.0291 3615.6850 5550.3268 9.1233 -91193.9305 2451.1574 0.0000 0.0000 0.0000 -76963.6088 0.0000 -76963.6088 -76963.6088 0.0000 -4223.6450 -4230.9064 329585.6008 -4223.6450 -4230.9064 LINE MINIMIZER BRACKET: DX 3.2432e-05 0.000606467 DU -0.00365848 0.411684 DUDX -60.9901 9.24827 1323.62 PRESSURE: 3448 -4346.09 -83.0245 -62.5445 -83.0245 -4342.76 2.62069 -62.5445 2.62069 -3981.73 GPRESSURE: 3448 -4355.63 -81.6513 -58.4045 -79.2689 -4349.65 -0.420004 -62.6383 4.92947 -3987.46 ENERGY: 3448 2604.0055 3615.7432 5550.3220 9.1297 -91194.0093 2451.1974 0.0000 0.0000 0.0000 -76963.6115 0.0000 -76963.6115 -76963.6115 0.0000 -4223.5281 -4230.9119 329585.6008 -4223.5281 -4230.9119 LINE MINIMIZER BRACKET: DX 3.2432e-06 0.000606467 DU -0.000897223 0.411684 DUDX 2.22445 9.24827 1323.62 PRESSURE: 3449 -4346.07 -83.0314 -62.5389 -83.0314 -4342.75 2.62769 -62.5389 2.62769 -3981.73 GPRESSURE: 3449 -4355.62 -81.6575 -58.3961 -79.2707 -4349.64 -0.415359 -62.63 4.9346 -3987.47 ENERGY: 3449 2604.0029 3615.7497 5550.3214 9.1304 -91194.0188 2451.2018 0.0000 0.0000 0.0000 -76963.6124 0.0000 -76963.6124 -76963.6124 0.0000 -4223.5160 -4230.9132 329585.6008 -4223.5160 -4230.9132 LINE MINIMIZER REDUCING GRADIENT FROM 2737.85 TO 2.73785 PRESSURE: 3450 -4347.61 -82.2799 -62.6393 -82.2799 -4343.89 1.68294 -62.6393 1.68294 -3974.79 GPRESSURE: 3450 -4355.65 -81.1988 -58.6827 -79.3537 -4350.64 -0.679059 -62.9096 4.02593 -3982.21 TIMING: 3450 CPU: 1361.28, 0.383533/step Wall: 1361.28, 0.383533/step, 0.0585953 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3450 2603.8267 3616.0867 5550.2689 9.1972 -91195.6464 2451.7113 0.0000 0.0000 0.0000 -76964.5556 0.0000 -76964.5556 -76964.5556 0.0000 -4222.0937 -4229.5005 329585.6008 -4222.0937 -4229.5005 PRESSURE: 3451 -4349.39 -81.5125 -62.7569 -81.5125 -4345.24 0.686501 -62.7569 0.686501 -3968.13 GPRESSURE: 3451 -4355.72 -80.721 -58.992 -79.413 -4351.65 -0.996556 -63.2185 3.06812 -3977.04 ENERGY: 3451 2604.0320 3616.5447 5550.2226 9.2724 -91197.2939 2452.2469 0.0000 0.0000 0.0000 -76964.9754 0.0000 -76964.9754 -76964.9754 0.0000 -4220.9203 -4228.1360 329585.6008 -4220.9203 -4228.1360 PRESSURE: 3452 -4353.69 -79.9498 -62.9015 -79.9498 -4348.79 -1.29495 -62.9015 -1.29495 -3955.51 GPRESSURE: 3452 -4356 -79.7197 -59.5464 -79.4901 -4353.93 -1.62574 -63.7591 1.13903 -3966.76 ENERGY: 3452 2605.5879 3617.8232 5550.1482 9.4481 -91200.6561 2453.3969 0.0000 0.0000 0.0000 -76964.2519 0.0000 -76964.2519 -76964.2519 0.0000 -4219.3289 -4225.5604 329585.6008 -4219.3289 -4225.5604 LINE MINIMIZER BRACKET: DX 0.000446387 0.000892774 DU -0.419792 0.723505 DUDX -1529.88 -321.411 2096.88 PRESSURE: 3453 -4349.97 -81.2956 -62.7902 -81.2956 -4345.7 0.409061 -62.7902 0.409061 -3966.3 GPRESSURE: 3453 -4355.78 -80.5865 -59.0815 -79.4298 -4351.98 -1.07941 -63.3057 2.79903 -3975.59 ENERGY: 3453 2604.1599 3616.6968 5550.2105 9.2953 -91197.7875 2452.4037 0.0000 0.0000 0.0000 -76965.0212 0.0000 -76965.0212 -76965.0212 0.0000 -4220.6584 -4227.7823 329585.6008 -4220.6584 -4227.7823 LINE MINIMIZER BRACKET: DX 0.000126764 0.000766009 DU -0.0458591 0.769364 DUDX -321.411 21.8252 2096.88 PRESSURE: 3454 -4349.92 -81.3167 -62.7885 -81.3167 -4345.66 0.43749 -62.7885 0.43749 -3966.49 GPRESSURE: 3454 -4355.78 -80.5995 -59.0742 -79.4275 -4351.95 -1.07023 -63.2983 2.82661 -3975.74 ENERGY: 3454 2604.1457 3616.6811 5550.2117 9.2930 -91197.7420 2452.3880 0.0000 0.0000 0.0000 -76965.0225 0.0000 -76965.0225 -76965.0225 0.0000 -4220.6883 -4227.8220 329585.6008 -4220.6883 -4227.8220 LINE MINIMIZER BRACKET: DX 0.000114088 1.26764e-05 DU -0.0471263 0.00126724 DUDX -321.411 -12.4945 21.8252 PRESSURE: 3455 -4349.92 -81.3146 -62.7888 -81.3146 -4345.66 0.43478 -62.7888 0.43478 -3966.47 GPRESSURE: 3455 -4355.78 -80.5983 -59.075 -79.4278 -4351.95 -1.07101 -63.2991 2.82396 -3975.73 ENERGY: 3455 2604.1471 3616.6827 5550.2116 9.2932 -91197.7465 2452.3895 0.0000 0.0000 0.0000 -76965.0223 0.0000 -76965.0223 -76965.0223 0.0000 -4220.6852 -4227.8180 329585.6008 -4220.6852 -4227.8180 LINE MINIMIZER BRACKET: DX 0.000114088 1.26764e-06 DU -0.0471263 0.000171285 DUDX -321.411 -12.4945 -9.06175 PRESSURE: 3456 -4349.92 -81.3167 -62.7885 -81.3167 -4345.66 0.43749 -62.7885 0.43749 -3966.49 GPRESSURE: 3456 -4355.78 -80.5995 -59.0742 -79.4275 -4351.95 -1.07023 -63.2983 2.82661 -3975.74 ENERGY: 3456 2604.1457 3616.6811 5550.2117 9.2930 -91197.7420 2452.3880 0.0000 0.0000 0.0000 -76965.0225 0.0000 -76965.0225 -76965.0225 0.0000 -4220.6883 -4227.8220 329585.6008 -4220.6883 -4227.8220 LINE MINIMIZER REDUCING GRADIENT FROM 2858.61 TO 2.85861 PRESSURE: 3457 -4351.42 -81.1139 -62.3962 -81.1139 -4347.8 0.108809 -62.3962 0.108809 -3973.42 GPRESSURE: 3457 -4354.77 -80.2303 -59.3617 -79.7693 -4351.86 -0.518276 -63.4835 2.55048 -3978.7 ENERGY: 3457 2604.3320 3616.5051 5550.1873 9.2969 -91199.4237 2453.0485 0.0000 0.0000 0.0000 -76966.0538 0.0000 -76966.0538 -76966.0538 0.0000 -4224.2113 -4228.4423 329585.6008 -4224.2113 -4228.4423 PRESSURE: 3458 -4353.05 -80.9283 -62.0096 -80.9283 -4350.17 -0.199916 -62.0096 -0.199916 -3980.63 GPRESSURE: 3458 -4353.68 -79.8723 -59.6628 -80.1249 -4351.79 0.0565914 -63.6837 2.29158 -3981.74 ENERGY: 3458 2604.8077 3616.4463 5550.1683 9.3078 -91201.1019 2453.7342 0.0000 0.0000 0.0000 -76966.6377 0.0000 -76966.6377 -76966.6377 0.0000 -4227.9500 -4229.0717 329585.6008 -4227.9500 -4229.0717 PRESSURE: 3459 -4357.01 -80.5605 -61.2709 -80.5605 -4355.46 -0.834358 -61.2709 -0.834358 -3995.66 GPRESSURE: 3459 -4351.59 -79.1515 -60.3313 -80.8375 -4351.61 1.20123 -64.1371 1.7598 -3987.79 ENERGY: 3459 2606.6277 3616.6804 5550.1462 9.3507 -91204.4218 2455.1814 0.0000 0.0000 0.0000 -76966.4353 0.0000 -76966.4353 -76966.4353 0.0000 -4236.0433 -4230.3273 329585.6008 -4236.0433 -4230.3273 LINE MINIMIZER BRACKET: DX 0.000429568 0.000859135 DU -0.58386 0.20237 DUDX -1834.37 -809.289 1243.88 PRESSURE: 3460 -4354.53 -80.7686 -61.7036 -80.7686 -4352.13 -0.444256 -61.7036 -0.444256 -3986.34 GPRESSURE: 3460 -4352.92 -79.5785 -59.8973 -80.3867 -4351.72 0.500161 -63.8353 2.08548 -3984.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 2605.3750 3616.4813 5550.1572 9.3211 -91202.4026 2454.2826 0.0000 0.0000 0.0000 -76966.7853 0.0000 -76966.7853 -76966.7853 0.0000 -4230.9977 -4229.5688 329585.6008 -4230.9977 -4229.5688 LINE MINIMIZER BRACKET: DX 0.000332725 0.00052641 DU -0.147652 0.350021 DUDX -809.289 -14.706 1243.88 PRESSURE: 3461 -4354.75 -80.7561 -61.6633 -80.7561 -4352.41 -0.480737 -61.6633 -0.480737 -3987.25 GPRESSURE: 3461 -4352.77 -79.5452 -59.9433 -80.4403 -4351.68 0.572827 -63.8682 2.05471 -3984.42 ENERGY: 3461 2605.4807 3616.4933 5550.1557 9.3236 -91202.5892 2454.3707 0.0000 0.0000 0.0000 -76966.7652 0.0000 -76966.7652 -76966.7652 0.0000 -4231.4695 -4229.6256 329585.6008 -4231.4695 -4229.6256 LINE MINIMIZER BRACKET: DX 0.000332725 5.2641e-05 DU -0.147652 0.0201675 DUDX -809.289 -14.706 111.153 PRESSURE: 3462 -4354.53 -80.7678 -61.6966 -80.7678 -4352.15 -0.447161 -61.6966 -0.447161 -3986.42 GPRESSURE: 3462 -4352.89 -79.576 -59.8987 -80.3926 -4351.72 0.508104 -63.8358 2.08298 -3984.09 ENERGY: 3462 2605.3854 3616.4824 5550.1571 9.3213 -91202.4145 2454.2914 0.0000 0.0000 0.0000 -76966.7769 0.0000 -76966.7769 -76966.7769 0.0000 -4231.0368 -4229.5665 329585.6008 -4231.0368 -4229.5665 LINE MINIMIZER BRACKET: DX 0.000332725 5.2641e-06 DU -0.147652 0.00844126 DUDX -809.289 -14.706 -2.09082 PRESSURE: 3463 -4354.53 -80.7686 -61.7036 -80.7686 -4352.13 -0.444256 -61.7036 -0.444256 -3986.34 GPRESSURE: 3463 -4352.92 -79.5785 -59.8973 -80.3867 -4351.72 0.500161 -63.8353 2.08548 -3984.06 ENERGY: 3463 2605.3750 3616.4813 5550.1572 9.3211 -91202.4026 2454.2826 0.0000 0.0000 0.0000 -76966.7853 0.0000 -76966.7853 -76966.7853 0.0000 -4230.9977 -4229.5688 329585.6008 -4230.9977 -4229.5688 LINE MINIMIZER REDUCING GRADIENT FROM 2653.45 TO 2.65345 PRESSURE: 3464 -4356.85 -80.3408 -60.7893 -80.3408 -4354.76 -0.582363 -60.7893 -0.582363 -3987.97 GPRESSURE: 3464 -4355.08 -78.2512 -59.5519 -79.3054 -4352.23 0.332778 -63.2626 1.27966 -3983.87 ENERGY: 3464 2605.3206 3615.8081 5550.1511 9.2549 -91202.9859 2454.7476 0.0000 0.0000 0.0000 -76967.7036 0.0000 -76967.7036 -76967.7036 0.0000 -4233.1953 -4230.3934 329585.6008 -4233.1953 -4230.3934 PRESSURE: 3465 -4359.42 -79.9264 -59.8402 -79.9264 -4357.7 -0.708524 -59.8402 -0.708524 -3989.85 GPRESSURE: 3465 -4357.29 -76.9296 -59.1728 -78.2328 -4352.86 0.17384 -62.6587 0.484271 -3983.73 ENERGY: 3465 2605.5335 3615.2300 5550.1523 9.2003 -91203.6235 2455.2340 0.0000 0.0000 0.0000 -76968.2733 0.0000 -76968.2733 -76968.2733 0.0000 -4235.6577 -4231.2941 329585.6008 -4235.6577 -4231.2941 PRESSURE: 3466 -4365.13 -79.0606 -57.9339 -79.0606 -4364.09 -0.926453 -57.9339 -0.926453 -3994.26 GPRESSURE: 3466 -4361.74 -74.2378 -58.4311 -76.0326 -4354.05 -0.0967549 -61.4604 -1.07146 -3983.52 ENERGY: 3466 2606.7617 3614.3593 5550.1767 9.1261 -91204.8760 2456.2715 0.0000 0.0000 0.0000 -76968.1807 0.0000 -76968.1807 -76968.1807 0.0000 -4241.1593 -4233.1032 329585.6008 -4241.1593 -4233.1032 LINE MINIMIZER BRACKET: DX 0.000436353 0.000872705 DU -0.569693 0.0926599 DUDX -1739.12 -824.191 1008.28 PRESSURE: 3467 -4361.78 -79.5351 -58.9833 -79.5351 -4360.44 -0.841499 -58.9833 -0.841499 -3991.7 GPRESSURE: 3467 -4359.19 -75.7306 -58.8275 -77.2539 -4353.39 0.0154088 -62.1121 -0.240049 -3983.63 ENERGY: 3467 2605.9454 3614.7974 5550.1595 9.1617 -91204.1617 2455.6829 0.0000 0.0000 0.0000 -76968.4148 0.0000 -76968.4148 -76968.4148 0.0000 -4237.9759 -4232.0698 329585.6008 -4237.9759 -4232.0698 LINE MINIMIZER BRACKET: DX 0.000386555 0.00048615 DU -0.141445 0.234105 DUDX -824.191 -12.9749 1008.28 PRESSURE: 3468 -4362.1 -79.4913 -58.8763 -79.4913 -4360.79 -0.847753 -58.8763 -0.847753 -3991.96 GPRESSURE: 3468 -4359.44 -75.5851 -58.7848 -77.1368 -4353.44 0.00707253 -62.0455 -0.320916 -3983.63 ENERGY: 3468 2606.0121 3614.7483 5550.1608 9.1575 -91204.2340 2455.7405 0.0000 0.0000 0.0000 -76968.4147 0.0000 -76968.4147 -76968.4147 0.0000 -4238.2840 -4232.1729 329585.6008 -4238.2840 -4232.1729 LINE MINIMIZER BRACKET: DX 0.000386555 4.8615e-05 DU -0.141445 3.15228e-05 DUDX -824.191 -12.9749 89.0374 LINE MINIMIZER REDUCING GRADIENT FROM 2651.59 TO 2.65159 PRESSURE: 3469 -4359.59 -81.0487 -58.6395 -81.0487 -4358.07 -1.27418 -58.6395 -1.27418 -3986.62 GPRESSURE: 3469 -4357.89 -78.1289 -58.7963 -79.6475 -4351.26 -0.257075 -61.6624 -1.4864 -3980.13 ENERGY: 3469 2605.9761 3613.6306 5550.1656 9.0989 -91204.3349 2456.1469 0.0000 0.0000 0.0000 -76969.3168 0.0000 -76969.3168 -76969.3168 0.0000 -4234.7611 -4229.7571 329585.6008 -4234.7611 -4229.7571 PRESSURE: 3470 -4357.18 -82.5832 -58.4154 -82.5832 -4355.67 -1.72168 -58.4154 -1.72168 -3981.47 GPRESSURE: 3470 -4356.26 -80.6458 -58.8273 -82.1361 -4349.2 -0.544481 -61.2968 -2.67311 -3976.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 2606.2374 3612.6136 5550.1759 9.0477 -91204.4331 2456.5734 0.0000 0.0000 0.0000 -76969.7851 0.0000 -76969.7851 -76969.7851 0.0000 -4231.4381 -4227.3580 329585.6008 -4231.4381 -4227.3580 PRESSURE: 3471 -4353.1 -85.7277 -57.8428 -85.7277 -4351.39 -2.61362 -57.8428 -2.61362 -3971.89 GPRESSURE: 3471 -4353.19 -85.7462 -58.7913 -87.1821 -4345.07 -1.11731 -60.4683 -5.03573 -3969.8 ENERGY: 3471 2607.6516 3610.8823 5550.2132 8.9674 -91204.6803 2457.4873 0.0000 0.0000 0.0000 -76969.4786 0.0000 -76969.4786 -76969.4786 0.0000 -4225.4609 -4222.6862 329585.6008 -4225.4609 -4222.6862 LINE MINIMIZER BRACKET: DX 0.000418219 0.000836437 DU -0.46828 0.306447 DUDX -1630 -608.356 1435.89 PRESSURE: 3472 -4355.78 -83.5702 -58.256 -83.5702 -4354.22 -2.00503 -58.256 -2.00503 -3978.37 GPRESSURE: 3472 -4355.24 -82.2451 -58.8305 -83.7158 -4347.88 -0.728522 -61.0539 -3.41491 -3974.46 ENERGY: 3472 2606.5511 3612.0300 5550.1851 9.0195 -91204.4843 2456.8499 0.0000 0.0000 0.0000 -76969.8486 0.0000 -76969.8486 -76969.8486 0.0000 -4229.4551 -4225.8597 329585.6008 -4229.4551 -4225.8597 LINE MINIMIZER BRACKET: DX 0.000261023 0.000575415 DU -0.0635532 0.37 DUDX -608.356 29.5751 1435.89 PRESSURE: 3473 -4355.92 -83.4688 -58.2678 -83.4688 -4354.36 -1.973 -58.2678 -1.973 -3978.69 GPRESSURE: 3473 -4355.35 -82.0821 -58.826 -83.5548 -4348.01 -0.706361 -61.0741 -3.33726 -3974.69 ENERGY: 3473 2606.5146 3612.0866 5550.1841 9.0222 -91204.4876 2456.8219 0.0000 0.0000 0.0000 -76969.8582 0.0000 -76969.8582 -76969.8582 0.0000 -4229.6598 -4226.0187 329585.6008 -4229.6598 -4226.0187 LINE MINIMIZER BRACKET: DX 0.00023492 2.61023e-05 DU -0.0731666 0.00961341 DUDX -608.356 -34.2457 29.5751 PRESSURE: 3474 -4355.91 -83.4807 -58.2676 -83.4807 -4354.35 -1.9739 -58.2676 -1.9739 -3978.66 GPRESSURE: 3474 -4355.34 -82.1 -58.8274 -83.5727 -4348 -0.706215 -61.0732 -3.34285 -3974.67 ENERGY: 3474 2606.5182 3612.0809 5550.1842 9.0219 -91204.4859 2456.8247 0.0000 0.0000 0.0000 -76969.8560 0.0000 -76969.8560 -76969.8560 0.0000 -4229.6378 -4226.0013 329585.6008 -4229.6378 -4226.0013 LINE MINIMIZER BRACKET: DX 0.00023492 2.61023e-06 DU -0.0731666 0.00220714 DUDX -608.356 -34.2457 -27.865 PRESSURE: 3475 -4355.92 -83.4688 -58.2678 -83.4688 -4354.36 -1.973 -58.2678 -1.973 -3978.69 GPRESSURE: 3475 -4355.35 -82.0821 -58.826 -83.5548 -4348.01 -0.706361 -61.0741 -3.33726 -3974.69 ENERGY: 3475 2606.5146 3612.0866 5550.1841 9.0222 -91204.4876 2456.8219 0.0000 0.0000 0.0000 -76969.8582 0.0000 -76969.8582 -76969.8582 0.0000 -4229.6598 -4226.0187 329585.6008 -4229.6598 -4226.0187 LINE MINIMIZER REDUCING GRADIENT FROM 3089.2 TO 3.0892 PRESSURE: 3476 -4355.26 -81.5123 -58.0215 -81.5123 -4353.04 -1.27598 -58.0215 -1.27598 -3982.94 GPRESSURE: 3476 -4355.23 -81.9194 -58.7012 -82.9648 -4348.26 0.552519 -60.4661 -2.67974 -3979.42 ENERGY: 3476 2606.3753 3611.3680 5550.1763 9.0063 -91204.9707 2457.1929 0.0000 0.0000 0.0000 -76970.8518 0.0000 -76970.8518 -76970.8518 0.0000 -4230.4128 -4227.6340 329585.6008 -4230.4128 -4227.6340 PRESSURE: 3477 -4354.73 -79.5164 -57.7095 -79.5164 -4351.92 -0.580238 -57.7095 -0.580238 -3987.37 GPRESSURE: 3477 -4355.03 -81.7076 -58.5244 -82.3313 -4348.51 1.81789 -59.7959 -2.03124 -3984.13 ENERGY: 3477 2606.5779 3610.7731 5550.1746 8.9973 -91205.4103 2457.5850 0.0000 0.0000 0.0000 -76971.3024 0.0000 -76971.3024 -76971.3024 0.0000 -4231.3409 -4229.2242 329585.6008 -4231.3409 -4229.2242 PRESSURE: 3478 -4354.35 -75.4964 -57.1522 -75.4964 -4350.26 0.744165 -57.1522 0.744165 -3996.84 GPRESSURE: 3478 -4354.71 -81.2452 -58.2701 -81.013 -4349 4.28615 -58.5477 -0.793613 -3993.58 ENERGY: 3478 2608.0096 3609.9546 5550.1895 8.9996 -91206.2387 2458.4333 0.0000 0.0000 0.0000 -76970.6520 0.0000 -76970.6520 -76970.6520 0.0000 -4233.8154 -4232.4288 329585.6008 -4233.8154 -4232.4288 LINE MINIMIZER BRACKET: DX 0.00038979 0.000779581 DU -0.450597 0.650457 DUDX -1819.27 -548.041 1999.35 PRESSURE: 3479 -4354.6 -78.7426 -57.6023 -78.7426 -4351.56 -0.312146 -57.6023 -0.312146 -3989.18 GPRESSURE: 3479 -4354.98 -81.6415 -58.475 -82.0957 -4348.63 2.31191 -59.5476 -1.78122 -3986 ENERGY: 3479 2606.7528 3610.5715 5550.1756 8.9955 -91205.5895 2457.7463 0.0000 0.0000 0.0000 -76971.3476 0.0000 -76971.3476 -76971.3476 0.0000 -4231.7771 -4229.8677 329585.6008 -4231.7771 -4229.8677 LINE MINIMIZER BRACKET: DX 0.000154528 0.000625052 DU -0.0451255 0.695582 DUDX -548.041 -43.5002 1999.35 PRESSURE: 3480 -4354.55 -78.4123 -57.5755 -78.4123 -4351.39 -0.213419 -57.5755 -0.213419 -3989.92 GPRESSURE: 3480 -4354.95 -81.5963 -58.4713 -81.983 -4348.65 2.50222 -59.4647 -1.68855 -3986.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 2606.8389 3610.4955 5550.1763 8.9952 -91205.6531 2457.8125 0.0000 0.0000 0.0000 -76971.3346 0.0000 -76971.3346 -76971.3346 0.0000 -4231.9532 -4230.1196 329585.6008 -4231.9532 -4230.1196 LINE MINIMIZER BRACKET: DX 0.000154528 6.25052e-05 DU -0.0451255 0.0129299 DUDX -548.041 -43.5002 160.556 PRESSURE: 3481 -4354.59 -78.7035 -57.6008 -78.7035 -4351.54 -0.307354 -57.6008 -0.307354 -3989.25 GPRESSURE: 3481 -4354.97 -81.6304 -58.4757 -82.0786 -4348.63 2.32604 -59.5406 -1.77691 -3986.07 ENERGY: 3481 2606.7610 3610.5638 5550.1757 8.9955 -91205.5953 2457.7529 0.0000 0.0000 0.0000 -76971.3464 0.0000 -76971.3464 -76971.3464 0.0000 -4231.7939 -4229.8924 329585.6008 -4231.7939 -4229.8924 LINE MINIMIZER BRACKET: DX 0.000154528 6.25052e-06 DU -0.0451255 0.00121562 DUDX -548.041 -43.5002 -23.0998 PRESSURE: 3482 -4354.6 -78.7426 -57.6023 -78.7426 -4351.56 -0.312146 -57.6023 -0.312146 -3989.18 GPRESSURE: 3482 -4354.98 -81.6415 -58.475 -82.0957 -4348.63 2.31191 -59.5476 -1.78122 -3986 ENERGY: 3482 2606.7528 3610.5715 5550.1756 8.9955 -91205.5895 2457.7463 0.0000 0.0000 0.0000 -76971.3476 0.0000 -76971.3476 -76971.3476 0.0000 -4231.7771 -4229.8677 329585.6008 -4231.7771 -4229.8677 LINE MINIMIZER REDUCING GRADIENT FROM 2519.35 TO 2.51935 PRESSURE: 3483 -4353.19 -78.5609 -56.8767 -78.5609 -4349.02 -0.546796 -56.8767 -0.546796 -3986.69 GPRESSURE: 3483 -4353.52 -80.7468 -57.2933 -80.9514 -4346.45 2.07445 -58.0319 -1.44497 -3983.09 ENERGY: 3483 2607.0150 3610.4501 5550.1531 9.0299 -91206.6753 2457.8145 0.0000 0.0000 0.0000 -76972.2128 0.0000 -76972.2128 -76972.2128 0.0000 -4229.6334 -4227.6849 329585.6008 -4229.6334 -4227.6849 PRESSURE: 3484 -4351.88 -78.3718 -56.1127 -78.3718 -4346.66 -0.740502 -56.1127 -0.740502 -3984.37 GPRESSURE: 3484 -4352 -79.8469 -56.0813 -79.7982 -4344.28 1.87865 -56.4905 -1.06476 -3980.19 ENERGY: 3484 2607.4994 3610.4234 5550.1368 9.0725 -91207.7385 2457.8995 0.0000 0.0000 0.0000 -76972.7070 0.0000 -76972.7070 -76972.7070 0.0000 -4227.6391 -4225.4880 329585.6008 -4227.6391 -4225.4880 PRESSURE: 3485 -4349.96 -78.0568 -54.5498 -78.0568 -4342.63 -1.18934 -54.5498 -1.18934 -3980.42 GPRESSURE: 3485 -4349.16 -78.1092 -53.6611 -77.5518 -4340.13 1.42963 -53.3952 -0.373695 -3974.58 ENERGY: 3485 2609.1350 3610.6544 5550.1230 9.1823 -91209.9985 2458.1202 0.0000 0.0000 0.0000 -76972.7836 0.0000 -76972.7836 -76972.7836 0.0000 -4224.3356 -4221.2896 329585.6008 -4224.3356 -4221.2896 PRESSURE: 3486 -4348.19 -77.4946 -51.2901 -77.4946 -4336.86 -2.13906 -51.2901 -2.13906 -3974.54 GPRESSURE: 3486 -4343.64 -74.678 -48.8325 -73.1273 -4332.13 0.49862 -47.1963 0.969549 -3963.46 ENERGY: 3486 2615.0798 3612.2540 5550.1698 9.5008 -91214.5397 2458.7675 0.0000 0.0000 0.0000 -76968.7678 0.0000 -76968.7678 -76968.7678 0.0000 -4219.8657 -4213.0768 329585.6008 -4219.8657 -4213.0768 LINE MINIMIZER BRACKET: DX 0.000848328 0.00169666 DU -0.0766387 4.01581 DUDX -893.471 734.948 4002.68 PRESSURE: 3487 -4350.72 -78.1669 -55.2422 -78.1669 -4344.33 -0.968313 -55.2422 -0.968313 -3982.05 GPRESSURE: 3487 -4350.41 -78.8534 -54.731 -78.5238 -4341.96 1.6498 -54.766 -0.659101 -3977.02 ENERGY: 3487 2608.2968 3610.5047 5550.1260 9.1293 -91208.9759 2458.0135 0.0000 0.0000 0.0000 -76972.9054 0.0000 -76972.9054 -76972.9054 0.0000 -4225.7004 -4223.1342 329585.6008 -4225.7004 -4223.1342 LINE MINIMIZER BRACKET: DX 0.000470595 0.000377733 DU -0.198454 0.121816 DUDX -893.471 9.53374 734.948 PRESSURE: 3488 -4350.84 -78.1919 -55.3316 -78.1919 -4344.56 -0.936776 -55.3316 -0.936776 -3982.26 GPRESSURE: 3488 -4350.58 -78.9574 -54.8673 -78.655 -4342.2 1.68147 -54.94 -0.691293 -3977.33 ENERGY: 3488 2608.2047 3610.4914 5550.1267 9.1232 -91208.8544 2458.0012 0.0000 0.0000 0.0000 -76972.9072 0.0000 -76972.9072 -76972.9072 0.0000 -4225.8873 -4223.3710 329585.6008 -4225.8873 -4223.3710 LINE MINIMIZER BRACKET: DX 0.000423536 4.70595e-05 DU -0.200235 0.00178059 DUDX -893.471 -80.8055 9.53374 PRESSURE: 3489 -4350.79 -78.1742 -55.301 -78.1742 -4344.49 -0.948621 -55.301 -0.948621 -3982.19 GPRESSURE: 3489 -4350.52 -78.9131 -54.821 -78.601 -4342.13 1.66931 -54.8808 -0.681369 -3977.23 ENERGY: 3489 2608.2358 3610.4958 5550.1265 9.1253 -91208.8952 2458.0054 0.0000 0.0000 0.0000 -76972.9065 0.0000 -76972.9065 -76972.9065 0.0000 -4225.8227 -4223.2897 329585.6008 -4225.8227 -4223.2897 LINE MINIMIZER BRACKET: DX 0.000423536 1.60258e-05 DU -0.200235 0.000686957 DUDX -893.471 -80.8055 -50.0389 PRESSURE: 3490 -4350.84 -78.1919 -55.3316 -78.1919 -4344.56 -0.936776 -55.3316 -0.936776 -3982.26 GPRESSURE: 3490 -4350.58 -78.9574 -54.8673 -78.655 -4342.2 1.68147 -54.94 -0.691293 -3977.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 2608.2047 3610.4914 5550.1267 9.1232 -91208.8544 2458.0012 0.0000 0.0000 0.0000 -76972.9072 0.0000 -76972.9072 -76972.9072 0.0000 -4225.8873 -4223.3710 329585.6008 -4225.8873 -4223.3710 LINE MINIMIZER REDUCING GRADIENT FROM 2283.55 TO 2.28355 PRESSURE: 3491 -4352.53 -79.0204 -56.7748 -79.0204 -4345.77 -0.00274545 -56.7748 -0.00274545 -3978.81 GPRESSURE: 3491 -4352.19 -78.464 -56.0679 -78.454 -4342.93 1.43838 -55.6299 -0.188105 -3974.23 ENERGY: 3491 2607.8887 3611.2264 5550.1167 9.1732 -91211.1721 2458.4777 0.0000 0.0000 0.0000 -76974.2893 0.0000 -76974.2893 -76974.2893 0.0000 -4225.7044 -4223.1152 329585.6008 -4225.7044 -4223.1152 PRESSURE: 3492 -4354.84 -79.8181 -58.1009 -79.8181 -4347.7 0.908911 -58.1009 0.908911 -3976.05 GPRESSURE: 3492 -4353.85 -77.9428 -57.1953 -78.2301 -4343.8 1.17998 -56.2349 0.304035 -3971.25 ENERGY: 3492 2608.3592 3612.2948 5550.1260 9.2511 -91213.5348 2459.0125 0.0000 0.0000 0.0000 -76974.4911 0.0000 -76974.4911 -76974.4911 0.0000 -4226.1939 -4222.9685 329585.6008 -4226.1939 -4222.9685 PRESSURE: 3493 -4361.16 -81.347 -60.775 -81.347 -4353.25 2.70201 -60.775 2.70201 -3972.27 GPRESSURE: 3493 -4357.22 -76.8557 -59.5826 -77.7233 -4345.56 0.65925 -57.5494 1.27425 -3965.39 ENERGY: 3493 2611.6609 3615.4325 5550.2024 9.4907 -91218.1436 2460.2592 0.0000 0.0000 0.0000 -76971.0980 0.0000 -76971.0980 -76971.0980 0.0000 -4228.8951 -4222.7196 329585.6008 -4228.8951 -4222.7196 LINE MINIMIZER BRACKET: DX 0.000870299 0.0017406 DU -0.201732 3.39309 DUDX -888.992 506.817 3304.8 PRESSURE: 3494 -4353.99 -79.5527 -57.6283 -79.5527 -4347.01 0.58689 -57.6283 0.58689 -3976.95 GPRESSURE: 3494 -4353.29 -78.129 -56.7861 -78.3128 -4343.54 1.25977 -56.0075 0.12487 -3972.29 ENERGY: 3494 2608.1091 3611.8907 5550.1207 9.2213 -91212.7489 2458.8224 0.0000 0.0000 0.0000 -76974.5847 0.0000 -76974.5847 -76974.5847 0.0000 -4225.9851 -4223.0410 329585.6008 -4225.9851 -4223.0410 LINE MINIMIZER BRACKET: DX 0.000571711 0.000298588 DU -0.295394 0.0936621 DUDX -888.992 27.7692 506.817 PRESSURE: 3495 -4353.82 -79.5151 -57.537 -79.5151 -4346.86 0.510232 -57.537 0.510232 -3977.11 GPRESSURE: 3495 -4353.16 -78.1779 -56.708 -78.3416 -4343.46 1.25976 -55.9635 0.0758861 -3972.47 ENERGY: 3495 2608.0718 3611.8178 5550.1199 9.2159 -91212.5765 2458.7868 0.0000 0.0000 0.0000 -76974.5643 0.0000 -76974.5643 -76974.5643 0.0000 -4225.9279 -4223.0301 329585.6008 -4225.9279 -4223.0301 LINE MINIMIZER BRACKET: DX 5.71711e-05 0.000298588 DU -0.0204393 0.0936621 DUDX -63.973 27.7692 506.817 PRESSURE: 3496 -4353.96 -79.5479 -57.6183 -79.5479 -4346.98 0.574299 -57.6183 0.574299 -3976.96 GPRESSURE: 3496 -4353.27 -78.1328 -56.7778 -78.3146 -4343.52 1.25508 -56.0024 0.115175 -3972.3 ENERGY: 3496 2608.1053 3611.8833 5550.1206 9.2207 -91212.7244 2458.8189 0.0000 0.0000 0.0000 -76974.5756 0.0000 -76974.5756 -76974.5756 0.0000 -4225.9708 -4223.0312 329585.6008 -4225.9708 -4223.0312 LINE MINIMIZER BRACKET: DX 5.71711e-06 0.000298588 DU -0.00911418 0.0936621 DUDX 18.5993 27.7692 506.817 PRESSURE: 3497 -4353.99 -79.5527 -57.6283 -79.5527 -4347.01 0.58689 -57.6283 0.58689 -3976.95 GPRESSURE: 3497 -4353.29 -78.129 -56.7861 -78.3128 -4343.54 1.25977 -56.0075 0.12487 -3972.29 ENERGY: 3497 2608.1091 3611.8907 5550.1207 9.2213 -91212.7489 2458.8224 0.0000 0.0000 0.0000 -76974.5847 0.0000 -76974.5847 -76974.5847 0.0000 -4225.9851 -4223.0410 329585.6008 -4225.9851 -4223.0410 LINE MINIMIZER REDUCING GRADIENT FROM 2806.9 TO 2.8069 PRESSURE: 3498 -4353.37 -75.2348 -58.4243 -75.2348 -4345.75 1.14791 -58.4243 1.14791 -3980.34 GPRESSURE: 3498 -4353.99 -75.1938 -58.7211 -75.7596 -4344.11 1.50675 -57.4145 1.33979 -3975.95 ENERGY: 3498 2606.8303 3613.2165 5550.0695 9.1713 -91214.9205 2459.7063 0.0000 0.0000 0.0000 -76975.9267 0.0000 -76975.9267 -76975.9267 0.0000 -4226.4858 -4224.6859 329585.6008 -4226.4858 -4224.6859 PRESSURE: 3499 -4353.41 -70.8904 -59.1721 -70.8904 -4345.21 1.64788 -59.1721 1.64788 -3984.51 GPRESSURE: 3499 -4354.69 -72.2293 -60.6427 -73.1625 -4344.68 1.70866 -58.8054 2.50688 -3979.71 ENERGY: 3499 2606.5891 3614.9143 5550.0366 9.1386 -91217.0614 2460.6659 0.0000 0.0000 0.0000 -76975.7168 0.0000 -76975.7168 -76975.7168 0.0000 -4227.7117 -4226.3607 329585.6008 -4227.7117 -4226.3607 LINE MINIMIZER BRACKET: DX 0.000751227 0.000751227 DU -1.34197 0.209902 DUDX -2806.9 -802.89 1203.82 PRESSURE: 3500 -4353.3 -73.6291 -58.7187 -73.6291 -4345.47 1.30185 -58.7187 1.30185 -3981.77 GPRESSURE: 3500 -4354.25 -74.102 -59.4479 -74.8017 -4344.32 1.55048 -57.9449 1.74204 -3977.32 TIMING: 3500 CPU: 1380.53, 0.38508/step Wall: 1380.53, 0.38508/step, 0.0534833 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500 2606.6197 3613.8028 5550.0552 9.1571 -91215.7119 2460.0534 0.0000 0.0000 0.0000 -76976.0236 0.0000 -76976.0236 -76976.0236 0.0000 -4226.8484 -4225.2954 329585.6008 -4226.8484 -4225.2954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 LINE MINIMIZER BRACKET: DX 0.000278644 0.000472584 DU -0.0969348 0.306836 DUDX -802.89 -58.999 1203.82 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3501 -4353.3 -73.3468 -58.7681 -73.3468 -4345.46 1.33754 -58.7681 1.33754 -3982.04 GPRESSURE: 3501 -4354.29 -73.9059 -59.5701 -74.6293 -4344.38 1.56664 -58.0338 1.81838 -3977.57 ENERGY: 3501 2606.5982 3613.9073 5550.0530 9.1550 -91215.8579 2460.1133 0.0000 0.0000 0.0000 -76976.0312 0.0000 -76976.0312 -76976.0312 0.0000 -4226.9341 -4225.4138 329585.6008 -4226.9341 -4225.4138 LINE MINIMIZER BRACKET: DX 4.72584e-05 0.000425325 DU -0.00752759 0.314364 DUDX -58.999 67.2664 1203.82 PRESSURE: 3502 -4353.3 -73.3968 -58.7656 -73.3968 -4345.46 1.33753 -58.7656 1.33753 -3982 GPRESSURE: 3502 -4354.29 -73.9431 -59.5568 -74.6632 -4344.38 1.56947 -58.0253 1.81211 -3977.53 ENERGY: 3502 2606.6011 3613.8917 5550.0533 9.1553 -91215.8376 2460.1044 0.0000 0.0000 0.0000 -76976.0318 0.0000 -76976.0318 -76976.0318 0.0000 -4226.9228 -4225.3979 329585.6008 -4226.9228 -4225.3979 LINE MINIMIZER BRACKET: DX 4.02425e-05 7.01582e-06 DU -0.00813025 0.000602662 DUDX -58.999 48.5253 67.2664 PRESSURE: 3503 -4353.3 -73.4156 -58.76 -73.4156 -4345.46 1.33236 -58.76 1.33236 -3981.98 GPRESSURE: 3503 -4354.28 -73.9543 -59.5448 -74.6725 -4344.37 1.56602 -58.0162 1.80375 -3977.51 ENERGY: 3503 2606.6029 3613.8828 5550.0535 9.1555 -91215.8220 2460.0992 0.0000 0.0000 0.0000 -76976.0282 0.0000 -76976.0282 -76976.0282 0.0000 -4226.9117 -4225.3841 329585.6008 -4226.9117 -4225.3841 LINE MINIMIZER BRACKET: DX 4.02425e-06 7.01582e-06 DU -0.00361108 0.000602662 DUDX 37.7738 48.5253 67.2664 PRESSURE: 3504 -4353.3 -73.3968 -58.7656 -73.3968 -4345.46 1.33753 -58.7656 1.33753 -3982 GPRESSURE: 3504 -4354.29 -73.9431 -59.5568 -74.6632 -4344.38 1.56947 -58.0253 1.81211 -3977.53 ENERGY: 3504 2606.6011 3613.8917 5550.0533 9.1553 -91215.8376 2460.1044 0.0000 0.0000 0.0000 -76976.0318 0.0000 -76976.0318 -76976.0318 0.0000 -4226.9228 -4225.3979 329585.6008 -4226.9228 -4225.3979 LINE MINIMIZER REDUCING GRADIENT FROM 2857.12 TO 2.85712 PRESSURE: 3505 -4353.62 -74.5706 -59.0662 -74.5706 -4344.81 1.26639 -59.0662 1.26639 -3979.32 GPRESSURE: 3505 -4355.56 -74.6627 -59.8851 -75.9763 -4345.42 1.72855 -58.126 2.30934 -3976.58 ENERGY: 3505 2606.0796 3614.4411 5550.0137 9.0805 -91217.0789 2460.5916 0.0000 0.0000 0.0000 -76976.8724 0.0000 -76976.8724 -76976.8724 0.0000 -4225.9158 -4225.8531 329585.6008 -4225.9158 -4225.8531 PRESSURE: 3506 -4354.26 -75.7707 -59.3767 -75.7707 -4344.37 1.24446 -59.3767 1.24446 -3976.82 GPRESSURE: 3506 -4356.99 -75.401 -60.2358 -77.3112 -4346.5 1.94194 -58.2474 2.85498 -3975.62 ENERGY: 3506 2605.7979 3615.0774 5549.9791 9.0113 -91218.3637 2461.0972 0.0000 0.0000 0.0000 -76977.4009 0.0000 -76977.4009 -76977.4009 0.0000 -4225.1517 -4226.3685 329585.6008 -4225.1517 -4226.3685 PRESSURE: 3507 -4356.08 -78.1852 -59.9791 -78.1852 -4344.16 1.17996 -59.9791 1.17996 -3972.51 GPRESSURE: 3507 -4359.85 -76.8868 -60.9555 -79.9897 -4348.74 2.3465 -58.4976 3.93401 -3973.87 ENERGY: 3507 2605.9545 3616.6103 5549.9254 8.8892 -91220.9752 2462.1641 0.0000 0.0000 0.0000 -76977.4316 0.0000 -76977.4316 -76977.4316 0.0000 -4224.2470 -4227.4858 329585.6008 -4224.2470 -4227.4858 PRESSURE: 3508 -4361.81 -83.0158 -61.0762 -83.0158 -4346.11 0.892821 -61.0762 0.892821 -3966.11 GPRESSURE: 3508 -4365.55 -79.8389 -62.4003 -85.2955 -4353.38 3.02637 -58.9988 5.94879 -3970.48 ENERGY: 3508 2609.1554 3620.7168 5549.8793 8.7111 -91226.1455 2464.5238 0.0000 0.0000 0.0000 -76973.1592 0.0000 -76973.1592 -76973.1592 0.0000 -4224.6768 -4229.8016 329585.6008 -4224.6768 -4229.8016 LINE MINIMIZER BRACKET: DX 0.000738185 0.00147637 DU -0.0307588 4.27244 DUDX -951.297 957.978 4791.87 PRESSURE: 3509 -4355.13 -77.0345 -59.7071 -77.0345 -4344.17 1.22379 -59.7071 1.22379 -3974.49 GPRESSURE: 3509 -4358.48 -76.1822 -60.623 -78.7135 -4347.67 2.16549 -58.3902 3.43137 -3974.71 ENERGY: 3509 2605.7596 3615.8325 5549.9486 8.9449 -91219.7305 2461.6436 0.0000 0.0000 0.0000 -76977.6013 0.0000 -76977.6013 -76977.6013 0.0000 -4224.5927 -4226.9511 329585.6008 -4224.5927 -4226.9511 LINE MINIMIZER BRACKET: DX 0.000384477 0.000353707 DU -0.200428 0.16967 DUDX -951.297 42.6111 957.978 PRESSURE: 3510 -4355.04 -76.8956 -59.6638 -76.8956 -4344.17 1.21059 -59.6638 1.21059 -3974.71 GPRESSURE: 3510 -4358.34 -76.0921 -60.5739 -78.561 -4347.55 2.12775 -58.3651 3.35865 -3974.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 2605.7517 3615.7527 5549.9514 8.9513 -91219.5950 2461.5881 0.0000 0.0000 0.0000 -76977.5998 0.0000 -76977.5998 -76977.5998 0.0000 -4224.6406 -4226.8941 329585.6008 -4224.6406 -4226.8941 LINE MINIMIZER BRACKET: DX 3.84477e-05 0.000353707 DU -0.00148119 0.16967 DUDX -56.8364 42.6111 957.978 PRESSURE: 3511 -4355.11 -77.0004 -59.7055 -77.0004 -4344.17 1.21714 -59.7055 1.21714 -3974.55 GPRESSURE: 3511 -4358.45 -76.161 -60.6201 -78.6759 -4347.64 2.15235 -58.3937 3.40882 -3974.74 ENERGY: 3511 2605.7573 3615.8114 5549.9493 8.9466 -91219.6979 2461.6290 0.0000 0.0000 0.0000 -76977.6042 0.0000 -76977.6042 -76977.6042 0.0000 -4224.6084 -4226.9395 329585.6008 -4224.6084 -4226.9395 LINE MINIMIZER BRACKET: DX 2.83517e-05 1.0096e-05 DU -0.00439829 0.0029171 DUDX -56.8364 16.5032 42.6111 PRESSURE: 3512 -4355.09 -76.9884 -59.705 -76.9884 -4344.17 1.21801 -59.705 1.21801 -3974.56 GPRESSURE: 3512 -4358.43 -76.1524 -60.6195 -78.6628 -4347.62 2.15135 -58.3945 3.40533 -3974.74 ENERGY: 3512 2605.7567 3615.8056 5549.9495 8.9471 -91219.6829 2461.6249 0.0000 0.0000 0.0000 -76977.5992 0.0000 -76977.5992 -76977.5992 0.0000 -4224.6062 -4226.9298 329585.6008 -4224.6062 -4226.9298 LINE MINIMIZER BRACKET: DX 2.83517e-06 1.0096e-05 DU -0.00497953 0.0029171 DUDX 9.15103 16.5032 42.6111 PRESSURE: 3513 -4355.11 -77.0004 -59.7055 -77.0004 -4344.17 1.21714 -59.7055 1.21714 -3974.55 GPRESSURE: 3513 -4358.45 -76.161 -60.6201 -78.6759 -4347.64 2.15235 -58.3937 3.40882 -3974.74 ENERGY: 3513 2605.7573 3615.8114 5549.9493 8.9466 -91219.6979 2461.6290 0.0000 0.0000 0.0000 -76977.6042 0.0000 -76977.6042 -76977.6042 0.0000 -4224.6084 -4226.9395 329585.6008 -4224.6084 -4226.9395 LINE MINIMIZER REDUCING GRADIENT FROM 2765.13 TO 2.76513 PRESSURE: 3514 -4355.48 -77.3128 -58.2544 -77.3128 -4344.52 0.479513 -58.2544 0.479513 -3979.54 GPRESSURE: 3514 -4357.66 -74.4853 -59.5213 -78.1032 -4347.27 1.31308 -57.3414 2.91182 -3980.93 ENERGY: 3514 2605.3589 3616.6748 5549.8682 8.8829 -91222.4632 2462.6473 0.0000 0.0000 0.0000 -76979.0311 0.0000 -76979.0311 -76979.0311 0.0000 -4226.5152 -4228.6203 329585.6008 -4226.5152 -4228.6203 PRESSURE: 3515 -4356.57 -77.6107 -56.8196 -77.6107 -4345.59 -0.374916 -56.8196 -0.374916 -3985.23 GPRESSURE: 3515 -4356.94 -72.79 -58.4873 -77.5057 -4346.92 0.371361 -56.338 2.3159 -3987.14 ENERGY: 3515 2605.7976 3617.8473 5549.8030 8.8439 -91225.2269 2463.7348 0.0000 0.0000 0.0000 -76979.2003 0.0000 -76979.2003 -76979.2003 0.0000 -4229.1303 -4230.3344 329585.6008 -4229.1303 -4230.3344 PRESSURE: 3516 -4360.84 -78.2497 -53.8667 -78.2497 -4350.05 -2.04432 -53.8667 -2.04432 -3999.06 GPRESSURE: 3516 -4355.64 -69.4456 -56.4726 -76.3364 -4346.45 -1.42812 -54.3755 1.1989 -4000.02 ENERGY: 3516 2609.1923 3621.1209 5549.7207 8.8405 -91230.8895 2466.1204 0.0000 0.0000 0.0000 -76975.8946 0.0000 -76975.8946 -76975.8946 0.0000 -4236.6501 -4234.0371 329585.6008 -4236.6501 -4234.0371 LINE MINIMIZER BRACKET: DX 0.000742855 0.00148571 DU -0.169158 3.30562 DUDX -1100.84 567.474 3919.17 PRESSURE: 3517 -4356.14 -77.503 -57.3281 -77.503 -4345.14 -0.0797097 -57.3281 -0.0797097 -3983.11 GPRESSURE: 3517 -4357.23 -73.3926 -58.8471 -77.7181 -4347.06 0.69661 -56.6879 2.51675 -3984.91 ENERGY: 3517 2605.5450 3617.3934 5549.8244 8.8550 -91224.2541 2463.3388 0.0000 0.0000 0.0000 -76979.2975 0.0000 -76979.2975 -76979.2975 0.0000 -4228.1314 -4229.7341 329585.6008 -4228.1314 -4229.7341 LINE MINIMIZER BRACKET: DX 0.000477791 0.000265064 DU -0.266409 0.0972503 DUDX -1100.84 -28.2462 567.474 PRESSURE: 3518 -4356.2 -77.5174 -57.2815 -77.5174 -4345.2 -0.112142 -57.2815 -0.112142 -3983.33 GPRESSURE: 3518 -4357.22 -73.3361 -58.8146 -77.7013 -4347.06 0.660926 -56.6569 2.49349 -3985.15 ENERGY: 3518 2605.5654 3617.4371 5549.8222 8.8537 -91224.3654 2463.3780 0.0000 0.0000 0.0000 -76979.3090 0.0000 -76979.3090 -76979.3090 0.0000 -4228.2435 -4229.8102 329585.6008 -4228.2435 -4229.8102 LINE MINIMIZER BRACKET: DX 2.65064e-05 0.000238558 DU -0.0114733 0.108724 DUDX -28.2462 31.3418 567.474 PRESSURE: 3519 -4356.19 -77.5141 -57.2855 -77.5141 -4345.2 -0.112129 -57.2855 -0.112129 -3983.31 GPRESSURE: 3519 -4357.22 -73.3398 -58.8172 -77.7012 -4347.07 0.661191 -56.6594 2.49259 -3985.13 ENERGY: 3519 2605.5633 3617.4327 5549.8224 8.8538 -91224.3578 2463.3741 0.0000 0.0000 0.0000 -76979.3114 0.0000 -76979.3114 -76979.3114 0.0000 -4228.2364 -4229.8067 329585.6008 -4228.2364 -4229.8067 LINE MINIMIZER BRACKET: DX 2.38558e-05 2.65064e-06 DU -0.0139057 0.00243234 DUDX -28.2462 25.3753 31.3418 PRESSURE: 3520 -4356.19 -77.5128 -57.2893 -77.5128 -4345.2 -0.110263 -57.2893 -0.110263 -3983.29 GPRESSURE: 3520 -4357.23 -73.345 -58.8196 -77.7028 -4347.07 0.663321 -56.6617 2.49363 -3985.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 2605.5615 3617.4287 5549.8226 8.8539 -91224.3496 2463.3705 0.0000 0.0000 0.0000 -76979.3123 0.0000 -76979.3123 -76979.3123 0.0000 -4228.2285 -4229.8021 329585.6008 -4228.2285 -4229.8021 LINE MINIMIZER BRACKET: DX 2.14702e-05 2.38558e-06 DU -0.014766 0.000860361 DUDX -28.2462 20.0178 25.3753 PRESSURE: 3521 -4356.19 -77.5108 -57.295 -77.5108 -4345.2 -0.105876 -57.295 -0.105876 -3983.28 GPRESSURE: 3521 -4357.23 -73.3489 -58.8242 -77.7031 -4347.07 0.667902 -56.6661 2.4974 -3985.09 ENERGY: 3521 2605.5598 3617.4252 5549.8228 8.8540 -91224.3416 2463.3674 0.0000 0.0000 0.0000 -76979.3124 0.0000 -76979.3124 -76979.3124 0.0000 -4228.2205 -4229.7972 329585.6008 -4228.2205 -4229.7972 LINE MINIMIZER BRACKET: DX 1.93232e-05 2.14702e-06 DU -0.0148898 0.000123777 DUDX -28.2462 15.1978 20.0178 PRESSURE: 3522 -4356.19 -77.5096 -57.2992 -77.5096 -4345.19 -0.102962 -57.2992 -0.102962 -3983.26 GPRESSURE: 3522 -4357.23 -73.3528 -58.8277 -77.704 -4347.07 0.671018 -56.6695 2.49937 -3985.07 ENERGY: 3522 2605.5583 3617.4220 5549.8230 8.8541 -91224.3335 2463.3645 0.0000 0.0000 0.0000 -76979.3116 0.0000 -76979.3116 -76979.3116 0.0000 -4228.2123 -4229.7914 329585.6008 -4228.2123 -4229.7914 LINE MINIMIZER BRACKET: DX 1.93232e-06 2.14702e-06 DU -0.000844135 0.000123777 DUDX 10.8561 15.1978 20.0178 PRESSURE: 3523 -4356.19 -77.5108 -57.295 -77.5108 -4345.2 -0.105876 -57.295 -0.105876 -3983.28 GPRESSURE: 3523 -4357.23 -73.3489 -58.8242 -77.7031 -4347.07 0.667902 -56.6661 2.4974 -3985.09 ENERGY: 3523 2605.5598 3617.4252 5549.8228 8.8540 -91224.3416 2463.3674 0.0000 0.0000 0.0000 -76979.3124 0.0000 -76979.3124 -76979.3124 0.0000 -4228.2205 -4229.7972 329585.6008 -4228.2205 -4229.7972 LINE MINIMIZER REDUCING GRADIENT FROM 2846.21 TO 2.84621 PRESSURE: 3524 -4357.17 -78.9642 -56.0471 -78.9642 -4344.62 2.09119 -56.0471 2.09119 -3981.76 GPRESSURE: 3524 -4356.06 -75.3737 -58.5124 -79.7816 -4343.68 1.9096 -56.4013 4.5256 -3981.59 ENERGY: 3524 2605.5608 3617.2700 5549.7710 8.8993 -91226.3706 2464.2013 0.0000 0.0000 0.0000 -76980.6682 0.0000 -76980.6682 -76980.6682 0.0000 -4227.8530 -4227.1117 329585.6008 -4227.8530 -4227.1117 PRESSURE: 3525 -4359 -80.4213 -54.8258 -80.4213 -4344.97 4.25256 -54.8258 4.25256 -3981.18 GPRESSURE: 3525 -4355.08 -77.4028 -58.2578 -81.8558 -4340.51 3.13185 -56.1853 6.5378 -3978.37 ENERGY: 3525 2606.4321 3617.4153 5549.7363 8.9628 -91228.5525 2465.0998 0.0000 0.0000 0.0000 -76980.9062 0.0000 -76980.9062 -76980.9062 0.0000 -4228.3814 -4224.6529 329585.6008 -4228.3814 -4224.6529 PRESSURE: 3526 -4364.83 -83.3671 -52.2807 -83.3671 -4347.68 8.44624 -52.2807 8.44624 -3981.68 GPRESSURE: 3526 -4353.34 -81.4945 -57.7477 -86.0267 -4334.06 5.51059 -55.7257 10.4877 -3971.67 ENERGY: 3526 2610.7933 3618.6071 5549.7174 9.1445 -91232.7522 2467.0947 0.0000 0.0000 0.0000 -76977.3951 0.0000 -76977.3951 -76977.3951 0.0000 -4231.3956 -4219.6893 329585.6008 -4231.3956 -4219.6893 LINE MINIMIZER BRACKET: DX 0.000719985 0.00143997 DU -0.23794 3.51109 DUDX -1111.99 625.918 4118.59 PRESSURE: 3527 -4358.33 -79.9313 -55.2266 -79.9313 -4344.81 3.57127 -55.2266 3.57127 -3981.28 GPRESSURE: 3527 -4355.39 -76.725 -58.3369 -81.1643 -4341.58 2.7568 -56.2536 5.90223 -3979.41 ENERGY: 3527 2606.0511 3617.3347 5549.7458 8.9400 -91227.8460 2464.7986 0.0000 0.0000 0.0000 -76980.9759 0.0000 -76980.9759 -76980.9759 0.0000 -4228.1385 -4225.4593 329585.6008 -4228.1385 -4225.4593 LINE MINIMIZER BRACKET: DX 0.000484387 0.000235599 DU -0.307615 0.0696749 DUDX -1111.99 56.7874 625.918 PRESSURE: 3528 -4358.2 -79.8305 -55.323 -79.8305 -4344.77 3.42864 -55.323 3.42864 -3981.31 GPRESSURE: 3528 -4355.46 -76.5846 -58.3669 -81.0221 -4341.79 2.67744 -56.2813 5.76935 -3979.62 ENERGY: 3528 2605.9843 3617.3221 5549.7480 8.9356 -91227.6964 2464.7375 0.0000 0.0000 0.0000 -76980.9689 0.0000 -76980.9689 -76980.9689 0.0000 -4228.0930 -4225.6217 329585.6008 -4228.0930 -4225.6217 LINE MINIMIZER BRACKET: DX 4.84387e-05 0.000235599 DU -0.00696599 0.0696749 DUDX -60.2105 56.7874 625.918 PRESSURE: 3529 -4358.32 -79.9098 -55.2431 -79.9098 -4344.81 3.55215 -55.2431 3.55215 -3981.29 GPRESSURE: 3529 -4355.42 -76.6975 -58.3442 -81.1367 -4341.62 2.7462 -56.2605 5.88443 -3979.44 ENERGY: 3529 2606.0414 3617.3328 5549.7461 8.9394 -91227.8331 2464.7899 0.0000 0.0000 0.0000 -76980.9835 0.0000 -76980.9835 -76980.9835 0.0000 -4228.1416 -4225.4918 329585.6008 -4228.1416 -4225.4918 LINE MINIMIZER BRACKET: DX 4.15824e-05 6.85626e-06 DU -0.0146158 0.00764985 DUDX -60.2105 40.2068 56.7874 PRESSURE: 3530 -4358.31 -79.9043 -55.2523 -79.9043 -4344.8 3.5378 -55.2523 3.5378 -3981.3 GPRESSURE: 3530 -4355.42 -76.6886 -58.3476 -81.1279 -4341.63 2.73727 -56.2637 5.87108 -3979.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 2606.0355 3617.3317 5549.7463 8.9390 -91227.8208 2464.7847 0.0000 0.0000 0.0000 -76980.9836 0.0000 -76980.9836 -76980.9836 0.0000 -4228.1381 -4225.5062 329585.6008 -4228.1381 -4225.5062 LINE MINIMIZER BRACKET: DX 3.74242e-05 4.15824e-06 DU -0.0146856 6.97945e-05 DUDX -60.2105 30.1654 40.2068 PRESSURE: 3531 -4358.3 -79.8996 -55.2582 -79.8996 -4344.8 3.52586 -55.2582 3.52586 -3981.31 GPRESSURE: 3531 -4355.43 -76.6808 -58.3483 -81.1202 -4341.65 2.73051 -56.2643 5.85981 -3979.49 ENERGY: 3531 2606.0303 3617.3307 5549.7464 8.9387 -91227.8103 2464.7800 0.0000 0.0000 0.0000 -76980.9842 0.0000 -76980.9842 -76980.9842 0.0000 -4228.1359 -4225.5201 329585.6008 -4228.1359 -4225.5201 LINE MINIMIZER BRACKET: DX 3.36817e-05 3.74242e-06 DU -0.0153508 0.000665186 DUDX -60.2105 21.1087 30.1654 PRESSURE: 3532 -4358.29 -79.893 -55.2645 -79.893 -4344.79 3.51711 -55.2645 3.51711 -3981.31 GPRESSURE: 3532 -4355.43 -76.6712 -58.35 -81.1107 -4341.66 2.726 -56.2661 5.85189 -3979.5 ENERGY: 3532 2606.0256 3617.3298 5549.7466 8.9384 -91227.7975 2464.7757 0.0000 0.0000 0.0000 -76980.9814 0.0000 -76980.9814 -76980.9814 0.0000 -4228.1298 -4225.5285 329585.6008 -4228.1298 -4225.5285 LINE MINIMIZER BRACKET: DX 3.36817e-06 3.74242e-06 DU -0.00281226 0.000665186 DUDX 12.9693 21.1087 30.1654 PRESSURE: 3533 -4358.3 -79.8996 -55.2582 -79.8996 -4344.8 3.52586 -55.2582 3.52586 -3981.31 GPRESSURE: 3533 -4355.43 -76.6808 -58.3483 -81.1202 -4341.65 2.73051 -56.2643 5.85981 -3979.49 ENERGY: 3533 2606.0303 3617.3307 5549.7464 8.9387 -91227.8103 2464.7800 0.0000 0.0000 0.0000 -76980.9842 0.0000 -76980.9842 -76980.9842 0.0000 -4228.1359 -4225.5201 329585.6008 -4228.1359 -4225.5201 LINE MINIMIZER REDUCING GRADIENT FROM 2809.84 TO 2.80984 PRESSURE: 3534 -4355.59 -75.5396 -56.1261 -75.5396 -4342.36 4.25132 -56.1261 4.25132 -3976.64 GPRESSURE: 3534 -4353.98 -73.542 -59.3018 -77.5926 -4339.48 3.10806 -57.6353 6.6601 -3975.07 ENERGY: 3534 2606.2129 3615.9815 5549.6987 9.0475 -91228.8239 2465.5649 0.0000 0.0000 0.0000 -76982.3184 0.0000 -76982.3184 -76982.3184 0.0000 -4224.8635 -4222.8416 329585.6008 -4224.8635 -4222.8416 PRESSURE: 3535 -4353.68 -71.1653 -56.9429 -71.1653 -4340.66 5.00977 -56.9429 5.00977 -3972.59 GPRESSURE: 3535 -4352.67 -70.3778 -60.2182 -74.0317 -4337.39 3.52933 -58.9659 7.50144 -3970.64 ENERGY: 3535 2607.2719 3614.9429 5549.6682 9.1784 -91229.8521 2466.4112 0.0000 0.0000 0.0000 -76982.3795 0.0000 -76982.3795 -76982.3795 0.0000 -4222.3084 -4220.2327 329585.6008 -4222.3084 -4220.2327 PRESSURE: 3536 -4351.91 -62.6918 -58.5448 -62.6918 -4339.62 6.32808 -58.5448 6.32808 -3966.87 GPRESSURE: 3536 -4350.18 -64.3204 -62.082 -67.1399 -4333.61 4.21193 -61.6259 8.99101 -3962.25 ENERGY: 3536 2612.0264 3613.7976 5549.6588 9.5062 -91232.0504 2468.2930 0.0000 0.0000 0.0000 -76978.7685 0.0000 -76978.7685 -76978.7685 0.0000 -4219.4649 -4215.3444 329585.6008 -4219.4649 -4215.3444 LINE MINIMIZER BRACKET: DX 0.000713662 0.00142732 DU -0.0610998 3.61102 DUDX -1035.75 742.943 4317.62 PRESSURE: 3537 -4354.42 -73.1476 -56.5764 -73.1476 -4341.36 4.61985 -56.5764 4.61985 -3974.29 GPRESSURE: 3537 -4353.22 -71.8183 -59.8044 -75.65 -4338.34 3.28791 -58.3692 7.07477 -3972.59 ENERGY: 3537 2606.6886 3615.3702 5549.6798 9.1170 -91229.3808 2466.0241 0.0000 0.0000 0.0000 -76982.5012 0.0000 -76982.5012 -76982.5012 0.0000 -4223.3553 -4221.3837 329585.6008 -4223.3553 -4221.3837 LINE MINIMIZER BRACKET: DX 0.000393702 0.00031996 DU -0.182787 0.121687 DUDX -1035.75 -55.1327 742.943 PRESSURE: 3538 -4354.34 -72.9456 -56.6138 -72.9456 -4341.28 4.66389 -56.6138 4.66389 -3974.13 GPRESSURE: 3538 -4353.17 -71.6697 -59.8467 -75.4847 -4338.25 3.31633 -58.43 7.12293 -3972.41 ENERGY: 3538 2606.7390 3615.3246 5549.6785 9.1229 -91229.4340 2466.0623 0.0000 0.0000 0.0000 -76982.5067 0.0000 -76982.5067 -76982.5067 0.0000 -4223.2513 -4221.2754 329585.6008 -4223.2513 -4221.2754 LINE MINIMIZER BRACKET: DX 3.1996e-05 0.000287964 DU -0.00552641 0.127213 DUDX -55.1327 24.5934 742.943 PRESSURE: 3539 -4354.35 -72.9718 -56.6035 -72.9718 -4341.28 4.6516 -56.6035 4.6516 -3974.14 GPRESSURE: 3539 -4353.17 -71.6902 -59.836 -75.5074 -4338.25 3.30554 -58.4175 7.11023 -3972.43 ENERGY: 3539 2606.7339 3615.3292 5549.6786 9.1223 -91229.4246 2466.0584 0.0000 0.0000 0.0000 -76982.5022 0.0000 -76982.5022 -76982.5022 0.0000 -4223.2567 -4221.2813 329585.6008 -4223.2567 -4221.2813 LINE MINIMIZER BRACKET: DX 3.1996e-06 0.000287964 DU -0.00454478 0.127213 DUDX 16.6208 24.5934 742.943 PRESSURE: 3540 -4354.34 -72.9456 -56.6138 -72.9456 -4341.28 4.66389 -56.6138 4.66389 -3974.13 GPRESSURE: 3540 -4353.17 -71.6697 -59.8467 -75.4847 -4338.25 3.31633 -58.43 7.12293 -3972.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 2606.7390 3615.3246 5549.6785 9.1229 -91229.4340 2466.0623 0.0000 0.0000 0.0000 -76982.5067 0.0000 -76982.5067 -76982.5067 0.0000 -4223.2513 -4221.2754 329585.6008 -4223.2513 -4221.2754 LINE MINIMIZER REDUCING GRADIENT FROM 2922.27 TO 2.92227 PRESSURE: 3541 -4351.8 -74.4112 -55.1849 -74.4112 -4341.34 1.15511 -55.1849 1.15511 -3971.51 GPRESSURE: 3541 -4353.19 -72.8 -57.5515 -77.0443 -4340.73 0.329347 -56.4481 3.90746 -3971.3 ENERGY: 3541 2607.0758 3613.7557 5549.6363 9.2397 -91230.7462 2467.2954 0.0000 0.0000 0.0000 -76983.7432 0.0000 -76983.7432 -76983.7432 0.0000 -4221.5513 -4221.7398 329585.6008 -4221.5513 -4221.7398 PRESSURE: 3542 -4349.85 -75.9976 -53.699 -75.9976 -4342.28 -2.39027 -53.699 -2.39027 -3969.63 GPRESSURE: 3542 -4353.15 -74.0498 -55.2234 -78.717 -4343.4 -2.68347 -54.4323 0.660175 -3970.26 ENERGY: 3542 2608.5215 3612.5429 5549.6113 9.3754 -91232.0390 2468.5903 0.0000 0.0000 0.0000 -76983.3975 0.0000 -76983.3975 -76983.3975 0.0000 -4220.5879 -4222.2722 329585.6008 -4220.5879 -4222.2722 LINE MINIMIZER BRACKET: DX 0.000689318 0.000689318 DU -1.23652 0.345751 DUDX -2922.27 -684.482 1557.74 PRESSURE: 3543 -4351.15 -74.8425 -54.7772 -74.8425 -4341.51 0.139536 -54.7772 0.139536 -3970.83 GPRESSURE: 3543 -4353.16 -73.1343 -56.8979 -77.5027 -4341.47 -0.531416 -55.8861 2.97813 -3970.93 ENERGY: 3543 2607.3791 3613.3692 5549.6273 9.2770 -91231.0944 2467.6626 0.0000 0.0000 0.0000 -76983.7792 0.0000 -76983.7792 -76983.7792 0.0000 -4221.1663 -4221.8545 329585.6008 -4221.1663 -4221.8545 LINE MINIMIZER BRACKET: DX 0.000198904 0.000490415 DU -0.0359726 0.381724 DUDX -684.482 -38.0899 1557.74 PRESSURE: 3544 -4351 -74.9557 -54.6701 -74.9557 -4341.54 -0.101237 -54.6701 -0.101237 -3970.69 GPRESSURE: 3544 -4353.16 -73.2236 -56.7314 -77.6216 -4341.63 -0.733482 -55.7419 2.7575 -3970.86 ENERGY: 3544 2607.4681 3613.2784 5549.6253 9.2864 -91231.1764 2467.7540 0.0000 0.0000 0.0000 -76983.7642 0.0000 -76983.7642 -76983.7642 0.0000 -4221.0765 -4221.8792 329585.6008 -4221.0765 -4221.8792 LINE MINIMIZER BRACKET: DX 0.000198904 4.90415e-05 DU -0.0359726 0.0150022 DUDX -684.482 -38.0899 121.386 PRESSURE: 3545 -4351.14 -74.8509 -54.7631 -74.8509 -4341.52 0.115006 -54.7631 0.115006 -3970.82 GPRESSURE: 3545 -4353.16 -73.1401 -56.8782 -77.5118 -4341.49 -0.551987 -55.8684 2.95594 -3970.92 ENERGY: 3545 2607.3878 3613.3600 5549.6271 9.2779 -91231.1039 2467.6718 0.0000 0.0000 0.0000 -76983.7794 0.0000 -76983.7794 -76983.7794 0.0000 -4221.1587 -4221.8583 329585.6008 -4221.1587 -4221.8583 LINE MINIMIZER BRACKET: DX 4.90415e-06 4.41373e-05 DU -0.000183112 0.0151853 DUDX -38.0899 -22.1572 121.386 PRESSURE: 3546 -4351.13 -74.8598 -54.7496 -74.8598 -4341.53 0.0965508 -54.7496 0.0965508 -3970.81 GPRESSURE: 3546 -4353.17 -73.1471 -56.8591 -77.521 -4341.51 -0.567276 -55.8514 2.93835 -3970.92 ENERGY: 3546 2607.3956 3613.3518 5549.6269 9.2787 -91231.1161 2467.6800 0.0000 0.0000 0.0000 -76983.7831 0.0000 -76983.7831 -76983.7831 0.0000 -4221.1561 -4221.8660 329585.6008 -4221.1561 -4221.8660 LINE MINIMIZER BRACKET: DX 4.41373e-06 3.97236e-05 DU -0.0036693 0.0188546 DUDX -22.1572 -7.81805 121.386 PRESSURE: 3547 -4351.12 -74.8762 -54.7408 -74.8762 -4341.54 0.0775659 -54.7408 0.0775659 -3970.8 GPRESSURE: 3547 -4353.17 -73.1615 -56.8454 -77.5381 -4341.54 -0.583008 -55.8399 2.92098 -3970.92 ENERGY: 3547 2607.4027 3613.3444 5549.6268 9.2795 -91231.1284 2467.6874 0.0000 0.0000 0.0000 -76983.7877 0.0000 -76983.7877 -76983.7877 0.0000 -4221.1554 -4221.8747 329585.6008 -4221.1554 -4221.8747 LINE MINIMIZER BRACKET: DX 3.97236e-06 3.57512e-05 DU -0.00464901 0.0235036 DUDX -7.81805 5.13568 121.386 PRESSURE: 3548 -4351.12 -74.8749 -54.7413 -74.8749 -4341.54 0.0786597 -54.7413 0.0786597 -3970.8 GPRESSURE: 3548 -4353.17 -73.1605 -56.8464 -77.5366 -4341.54 -0.582256 -55.8405 2.92196 -3970.92 ENERGY: 3548 2607.4020 3613.3451 5549.6268 9.2794 -91231.1283 2467.6866 0.0000 0.0000 0.0000 -76983.7883 0.0000 -76983.7883 -76983.7883 0.0000 -4221.1567 -4221.8751 329585.6008 -4221.1567 -4221.8751 LINE MINIMIZER BRACKET: DX 3.57512e-06 3.97236e-07 DU -0.00527827 0.000629261 DUDX -7.81805 3.84168 5.13568 PRESSURE: 3549 -4351.12 -74.8741 -54.7421 -74.8741 -4341.54 0.0805803 -54.7421 0.0805803 -3970.8 GPRESSURE: 3549 -4353.17 -73.1598 -56.8476 -77.5358 -4341.53 -0.580629 -55.8415 2.92371 -3970.92 ENERGY: 3549 2607.4013 3613.3458 5549.6268 9.2793 -91231.1276 2467.6860 0.0000 0.0000 0.0000 -76983.7883 0.0000 -76983.7883 -76983.7883 0.0000 -4221.1573 -4221.8748 329585.6008 -4221.1573 -4221.8748 LINE MINIMIZER BRACKET: DX 3.21761e-06 3.57512e-07 DU -0.00528717 8.90053e-06 DUDX -7.81805 2.67917 3.84168 LINE MINIMIZER REDUCING GRADIENT FROM 2513.76 TO 2.51376 PRESSURE: 3550 -4349.84 -74.9547 -56.038 -74.9547 -4341.48 0.635185 -56.038 0.635185 -3969.35 GPRESSURE: 3550 -4352.03 -72.7671 -57.5487 -77.3967 -4342.28 0.123137 -56.3507 3.27363 -3969.83 TIMING: 3550 CPU: 1399.69, 0.383068/step Wall: 1399.69, 0.383068/step, 0.0478835 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3550 2607.5252 3612.7285 5549.6248 9.2581 -91231.9707 2468.2638 0.0000 0.0000 0.0000 -76984.5703 0.0000 -76984.5703 -76984.5703 0.0000 -4220.2240 -4221.3790 329585.6008 -4220.2240 -4221.3790 PRESSURE: 3551 -4348.71 -75.0412 -57.2983 -75.0412 -4341.61 1.16811 -57.2983 1.16811 -3968 GPRESSURE: 3551 -4350.91 -72.3851 -58.2212 -77.2594 -4343.04 0.808247 -56.8281 3.60759 -3968.71 ENERGY: 3551 2607.8486 3612.1816 5549.6263 9.2411 -91232.8053 2468.8549 0.0000 0.0000 0.0000 -76985.0528 0.0000 -76985.0528 -76985.0528 0.0000 -4219.4405 -4220.8859 329585.6008 -4219.4405 -4220.8859 PRESSURE: 3552 -4347.03 -75.1879 -59.8722 -75.1879 -4342.32 2.22382 -59.8722 2.22382 -3965.79 GPRESSURE: 3552 -4348.79 -71.5864 -59.6362 -76.9563 -4344.59 2.18315 -57.845 4.27399 -3966.51 ENERGY: 3552 2609.0938 3611.2987 5549.6398 9.2203 -91234.4984 2470.0772 0.0000 0.0000 0.0000 -76985.1686 0.0000 -76985.1686 -76985.1686 0.0000 -4218.3812 -4219.9641 329585.6008 -4218.3812 -4219.9641 PRESSURE: 3553 -4345.6 -75.3724 -65.0386 -75.3724 -4345.9 4.3127 -65.0386 4.3127 -3963.49 GPRESSURE: 3553 -4344.73 -69.8719 -62.5413 -76.1904 -4347.99 4.94488 -59.9489 5.60438 -3962.53 ENERGY: 3553 2613.9836 3610.3762 5549.7088 9.2309 -91238.0129 2472.6868 0.0000 0.0000 0.0000 -76982.0266 0.0000 -76982.0266 -76982.0266 0.0000 -4218.3295 -4218.4179 329585.6008 -4218.3295 -4218.4179 LINE MINIMIZER BRACKET: DX 0.000734897 0.00146979 DU -0.115804 3.142 DUDX -949.42 618.306 3766.92 PRESSURE: 3554 -4347.64 -75.1578 -58.8682 -75.1578 -4341.96 1.78365 -58.8682 1.78365 -3966.62 GPRESSURE: 3554 -4349.64 -71.9348 -59.0918 -77.1074 -4343.98 1.61432 -57.4602 3.98785 -3967.41 ENERGY: 3554 2608.5019 3611.6168 5549.6328 9.2265 -91233.8356 2469.5837 0.0000 0.0000 0.0000 -76985.2739 0.0000 -76985.2739 -76985.2739 0.0000 -4218.7406 -4220.3407 329585.6008 -4218.7406 -4220.3407 LINE MINIMIZER BRACKET: DX 0.000442076 0.000292822 DU -0.221106 0.105302 DUDX -949.42 -6.85551 618.306 PRESSURE: 3555 -4347.57 -75.1734 -58.9734 -75.1734 -4341.99 1.82804 -58.9734 1.82804 -3966.53 GPRESSURE: 3555 -4349.55 -71.9133 -59.1505 -77.1038 -4344.04 1.67196 -57.5034 4.01657 -3967.32 ENERGY: 3555 2608.5554 3611.5829 5549.6334 9.2257 -91233.9001 2469.6327 0.0000 0.0000 0.0000 -76985.2700 0.0000 -76985.2700 -76985.2700 0.0000 -4218.6980 -4220.3008 329585.6008 -4218.6980 -4220.3008 LINE MINIMIZER BRACKET: DX 0.000442076 2.92822e-05 DU -0.221106 0.00391276 DUDX -949.42 -6.85551 55.6487 PRESSURE: 3556 -4347.63 -75.1619 -58.8764 -75.1619 -4341.96 1.78654 -58.8764 1.78654 -3966.61 GPRESSURE: 3556 -4349.63 -71.9356 -59.0955 -77.1094 -4343.98 1.61854 -57.4622 3.9893 -3967.4 ENERGY: 3556 2608.5072 3611.6134 5549.6328 9.2264 -91233.8414 2469.5886 0.0000 0.0000 0.0000 -76985.2730 0.0000 -76985.2730 -76985.2730 0.0000 -4218.7356 -4220.3360 329585.6008 -4218.7356 -4220.3360 LINE MINIMIZER BRACKET: DX 0.000442076 2.92822e-06 DU -0.221106 0.000898747 DUDX -949.42 -6.85551 -0.595971 PRESSURE: 3557 -4347.64 -75.1578 -58.8682 -75.1578 -4341.96 1.78365 -58.8682 1.78365 -3966.62 GPRESSURE: 3557 -4349.64 -71.9348 -59.0918 -77.1074 -4343.98 1.61432 -57.4602 3.98785 -3967.41 ENERGY: 3557 2608.5019 3611.6168 5549.6328 9.2265 -91233.8356 2469.5837 0.0000 0.0000 0.0000 -76985.2739 0.0000 -76985.2739 -76985.2739 0.0000 -4218.7406 -4220.3407 329585.6008 -4218.7406 -4220.3407 LINE MINIMIZER REDUCING GRADIENT FROM 2413.22 TO 2.41322 PRESSURE: 3558 -4348.6 -73.568 -58.1436 -73.568 -4337.94 2.41449 -58.1436 2.41449 -3964.79 GPRESSURE: 3558 -4347.58 -71.4548 -57.8395 -76.1662 -4338.29 1.79678 -55.7455 4.09064 -3962.43 ENERGY: 3558 2608.6950 3611.2392 5549.6659 9.0716 -91235.8017 2470.5907 0.0000 0.0000 0.0000 -76986.5394 0.0000 -76986.5394 -76986.5394 0.0000 -4217.1089 -4216.1000 329585.6008 -4217.1089 -4216.1000 PRESSURE: 3559 -4350.19 -72.0331 -57.4491 -72.0331 -4334.57 3.02194 -57.4491 3.02194 -3963.7 GPRESSURE: 3559 -4345.6 -71.0262 -56.6308 -75.2557 -4332.68 1.97369 -54.0717 4.18495 -3957.65 ENERGY: 3559 2609.5380 3611.1352 5549.7173 8.9457 -91237.8256 2471.6493 0.0000 0.0000 0.0000 -76986.8403 0.0000 -76986.8403 -76986.8403 0.0000 -4216.1536 -4211.9771 329585.6008 -4216.1536 -4211.9771 PRESSURE: 3560 -4355.18 -68.9825 -56.065 -68.9825 -4329.67 4.12911 -56.065 4.12911 -3963.06 GPRESSURE: 3560 -4341.76 -70.1616 -54.2599 -73.3951 -4321.6 2.26604 -50.7677 4.29756 -3947.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 2613.1745 3611.7476 5549.8747 8.7814 -91241.7912 2473.9260 0.0000 0.0000 0.0000 -76984.2870 0.0000 -76984.2870 -76984.2870 0.0000 -4215.9691 -4203.7805 329585.6008 -4215.9691 -4203.7805 LINE MINIMIZER BRACKET: DX 0.000735671 0.00147134 DU -0.300893 2.55327 DUDX -1038.26 338.583 3101.58 PRESSURE: 3561 -4349.79 -72.3797 -57.5756 -72.3797 -4335.28 2.8914 -57.5756 2.8914 -3963.92 GPRESSURE: 3561 -4346.05 -71.1219 -56.8733 -75.4607 -4333.95 1.93876 -54.4182 4.17116 -3958.75 ENERGY: 3561 2609.2902 3611.1348 5549.7040 8.9716 -91237.3782 2471.4050 0.0000 0.0000 0.0000 -76986.8726 0.0000 -76986.8726 -76986.8726 0.0000 -4216.3296 -4212.9196 329585.6008 -4216.3296 -4212.9196 LINE MINIMIZER BRACKET: DX 0.000569078 0.000166593 DU -0.333266 0.0323728 DUDX -1038.26 26.6252 338.583 PRESSURE: 3562 -4349.64 -72.5017 -57.6339 -72.5017 -4335.53 2.8333 -57.6339 2.8333 -3963.99 GPRESSURE: 3562 -4346.19 -71.1586 -56.9717 -75.5352 -4334.39 1.9138 -54.5521 4.15244 -3959.12 ENERGY: 3562 2609.2131 3611.1378 5549.6997 8.9808 -91237.2162 2471.3222 0.0000 0.0000 0.0000 -76986.8625 0.0000 -76986.8625 -76986.8625 0.0000 -4216.3860 -4213.2315 329585.6008 -4216.3860 -4213.2315 LINE MINIMIZER BRACKET: DX 5.69078e-05 0.000166593 DU -0.0101241 0.0323728 DUDX -79.9687 26.6252 338.583 PRESSURE: 3563 -4349.78 -72.3882 -57.5795 -72.3882 -4335.3 2.88288 -57.5795 2.88288 -3963.93 GPRESSURE: 3563 -4346.07 -71.1221 -56.881 -75.464 -4333.99 1.93317 -54.4299 4.16672 -3958.79 ENERGY: 3563 2609.2823 3611.1350 5549.7036 8.9726 -91237.3614 2471.3967 0.0000 0.0000 0.0000 -76986.8713 0.0000 -76986.8713 -76986.8713 0.0000 -4216.3344 -4212.9499 329585.6008 -4216.3344 -4212.9499 LINE MINIMIZER BRACKET: DX 5.69078e-06 0.000166593 DU -0.00131883 0.0323728 DUDX 15.9655 26.6252 338.583 PRESSURE: 3564 -4349.79 -72.3797 -57.5756 -72.3797 -4335.28 2.8914 -57.5756 2.8914 -3963.92 GPRESSURE: 3564 -4346.05 -71.1219 -56.8733 -75.4607 -4333.95 1.93876 -54.4182 4.17116 -3958.75 ENERGY: 3564 2609.2902 3611.1348 5549.7040 8.9716 -91237.3782 2471.4050 0.0000 0.0000 0.0000 -76986.8726 0.0000 -76986.8726 -76986.8726 0.0000 -4216.3296 -4212.9196 329585.6008 -4216.3296 -4212.9196 LINE MINIMIZER REDUCING GRADIENT FROM 2446.48 TO 2.44648 PRESSURE: 3565 -4350.09 -71.819 -57.6956 -71.819 -4340.58 1.68461 -57.6956 1.68461 -3966.37 GPRESSURE: 3565 -4345.83 -70.8345 -56.3621 -74.686 -4336.77 2.28789 -53.5659 3.6702 -3959.79 ENERGY: 3565 2608.7172 3611.5025 5549.6670 8.9091 -91239.4935 2472.6225 0.0000 0.0000 0.0000 -76988.0752 0.0000 -76988.0752 -76988.0752 0.0000 -4219.0106 -4214.1296 329585.6008 -4219.0106 -4214.1296 PRESSURE: 3566 -4351 -71.3891 -57.8071 -71.3891 -4346.61 0.515032 -57.8071 0.515032 -3969.37 GPRESSURE: 3566 -4345.66 -70.6714 -55.8593 -74.0305 -4339.75 2.67263 -52.7224 3.20444 -3960.84 ENERGY: 3566 2608.8897 3612.1325 5549.6411 8.8625 -91241.6177 2473.8931 0.0000 0.0000 0.0000 -76988.1988 0.0000 -76988.1988 -76988.1988 0.0000 -4222.3248 -4215.4159 329585.6008 -4222.3248 -4215.4159 PRESSURE: 3567 -4354.68 -70.589 -57.9403 -70.589 -4360.46 -1.78521 -57.9403 -1.78521 -3977.51 GPRESSURE: 3567 -4345.49 -70.3767 -54.8065 -72.7441 -4345.77 3.47654 -50.9692 2.28397 -3963.4 ENERGY: 3567 2611.4729 3614.1791 5549.6223 8.8172 -91245.9191 2476.5995 0.0000 0.0000 0.0000 -76985.2281 0.0000 -76985.2281 -76985.2281 0.0000 -4230.8808 -4218.2193 329585.6008 -4230.8808 -4218.2193 LINE MINIMIZER BRACKET: DX 0.000713761 0.00142752 DU -0.123649 2.9707 DUDX -936.509 576.473 3614.11 PRESSURE: 3568 -4350.53 -71.5601 -57.7681 -71.5601 -4344.21 0.964926 -57.7681 0.964926 -3968.09 GPRESSURE: 3568 -4345.67 -70.7399 -56.0536 -74.2921 -4338.59 2.5255 -53.0495 3.3834 -3960.37 ENERGY: 3568 2608.7351 3611.8592 5549.6498 8.8785 -91240.7718 2473.3982 0.0000 0.0000 0.0000 -76988.2509 0.0000 -76988.2509 -76988.2509 0.0000 -4220.9426 -4214.8787 329585.6008 -4220.9426 -4214.8787 LINE MINIMIZER BRACKET: DX 0.000439345 0.000274416 DU -0.175702 0.0520526 DUDX -936.509 -5.5584 576.473 PRESSURE: 3569 -4350.58 -71.5328 -57.7737 -71.5328 -4344.44 0.91878 -57.7737 0.91878 -3968.22 GPRESSURE: 3569 -4345.68 -70.7224 -56.0362 -74.2556 -4338.71 2.54018 -53.0184 3.36499 -3960.43 ENERGY: 3569 2608.7456 3611.8848 5549.6488 8.8768 -91240.8604 2473.4474 0.0000 0.0000 0.0000 -76988.2570 0.0000 -76988.2570 -76988.2570 0.0000 -4221.0814 -4214.9372 329585.6008 -4221.0814 -4214.9372 LINE MINIMIZER BRACKET: DX 2.74416e-05 0.000246974 DU -0.00609587 0.0581484 DUDX -5.5584 52.5869 576.473 PRESSURE: 3570 -4350.58 -71.5337 -57.774 -71.5337 -4344.42 0.92304 -57.774 0.92304 -3968.21 GPRESSURE: 3570 -4345.68 -70.7222 -56.039 -74.2572 -4338.69 2.5383 -53.0225 3.36656 -3960.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 2608.7445 3611.8822 5549.6489 8.8770 -91240.8520 2473.4424 0.0000 0.0000 0.0000 -76988.2568 0.0000 -76988.2568 -76988.2568 0.0000 -4221.0680 -4214.9319 329585.6008 -4221.0680 -4214.9319 LINE MINIMIZER BRACKET: DX 2.74416e-06 0.000246974 DU -0.000153239 0.0581484 DUDX 46.7656 52.5869 576.473 PRESSURE: 3571 -4350.58 -71.5328 -57.7737 -71.5328 -4344.44 0.91878 -57.7737 0.91878 -3968.22 GPRESSURE: 3571 -4345.68 -70.7224 -56.0362 -74.2556 -4338.71 2.54018 -53.0184 3.36499 -3960.43 ENERGY: 3571 2608.7456 3611.8848 5549.6488 8.8768 -91240.8604 2473.4474 0.0000 0.0000 0.0000 -76988.2570 0.0000 -76988.2570 -76988.2570 0.0000 -4221.0814 -4214.9372 329585.6008 -4221.0814 -4214.9372 LINE MINIMIZER REDUCING GRADIENT FROM 2868.74 TO 2.86874 PRESSURE: 3572 -4350.29 -72.6098 -59.5194 -72.6098 -4345.05 2.09188 -59.5194 2.09188 -3964.15 GPRESSURE: 3572 -4346.88 -70.2804 -58.5592 -73.4501 -4339.57 4.76588 -54.5659 4.30802 -3958.94 ENERGY: 3572 2608.4558 3612.4400 5549.5867 8.9046 -91243.3666 2474.4812 0.0000 0.0000 0.0000 -76989.4984 0.0000 -76989.4984 -76989.4984 0.0000 -4219.8315 -4215.1305 329585.6008 -4219.8315 -4215.1305 PRESSURE: 3573 -4350.73 -73.6959 -61.2396 -73.6959 -4346.42 3.19944 -61.2396 3.19944 -3960.87 GPRESSURE: 3573 -4348.15 -69.8411 -61.0613 -72.6417 -4340.54 6.94278 -56.0826 5.19373 -3957.61 ENERGY: 3573 2609.0032 3613.2918 5549.5381 8.9499 -91245.9102 2475.5762 0.0000 0.0000 0.0000 -76989.5508 0.0000 -76989.5508 -76989.5508 0.0000 -4219.3400 -4215.4350 329585.6008 -4219.3400 -4215.4350 PRESSURE: 3574 -4353.81 -75.8343 -64.4779 -75.8343 -4351.26 5.43053 -64.4779 5.43053 -3956.49 GPRESSURE: 3574 -4350.92 -68.9323 -65.8882 -70.951 -4342.65 11.3478 -58.9217 6.98139 -3955.19 ENERGY: 3574 2612.6138 3615.8851 5549.4816 9.0931 -91251.0149 2477.9586 0.0000 0.0000 0.0000 -76985.9827 0.0000 -76985.9827 -76985.9827 0.0000 -4220.5165 -4216.2511 329585.6008 -4220.5165 -4216.2511 LINE MINIMIZER BRACKET: DX 0.000648429 0.00129686 DU -0.0524465 3.5681 DUDX -999.994 873.069 4637.06 PRESSURE: 3575 -4350.48 -73.2009 -60.4554 -73.2009 -4345.7 2.72545 -60.4554 2.72545 -3962.31 GPRESSURE: 3575 -4347.6 -70.0445 -59.9188 -73.0141 -4340.09 5.97902 -55.3911 4.8212 -3958.23 ENERGY: 3575 2608.6488 3612.8652 5549.5587 8.9270 -91244.7632 2475.0674 0.0000 0.0000 0.0000 -76989.6962 0.0000 -76989.6962 -76989.6962 0.0000 -4219.4962 -4215.3084 329585.6008 -4219.4962 -4215.3084 LINE MINIMIZER BRACKET: DX 0.000351704 0.000296726 DU -0.197765 0.145319 DUDX -999.994 15.185 873.069 PRESSURE: 3576 -4350.45 -73.1418 -60.3634 -73.1418 -4345.64 2.65827 -60.3634 2.65827 -3962.48 GPRESSURE: 3576 -4347.53 -70.0678 -59.7843 -73.0573 -4340.05 5.85284 -55.3101 4.76643 -3958.3 ENERGY: 3576 2608.6184 3612.8188 5549.5613 8.9245 -91244.6274 2475.0080 0.0000 0.0000 0.0000 -76989.6964 0.0000 -76989.6964 -76989.6964 0.0000 -4219.5248 -4215.2944 329585.6008 -4219.5248 -4215.2944 LINE MINIMIZER BRACKET: DX 0.000316533 3.51704e-05 DU -0.198044 0.000279199 DUDX -999.994 -86.3835 15.185 PRESSURE: 3577 -4350.47 -73.1695 -60.3988 -73.1695 -4345.67 2.69075 -60.3988 2.69075 -3962.41 GPRESSURE: 3577 -4347.57 -70.0583 -59.8397 -73.0383 -4340.07 5.91236 -55.3402 4.79369 -3958.27 ENERGY: 3577 2608.6320 3612.8399 5549.5601 8.9256 -91244.6943 2475.0352 0.0000 0.0000 0.0000 -76989.7015 0.0000 -76989.7015 -76989.7015 0.0000 -4219.5170 -4215.3061 329585.6008 -4219.5170 -4215.3061 LINE MINIMIZER BRACKET: DX 1.61052e-05 1.90652e-05 DU -0.00508299 0.00536219 DUDX -86.3835 -39.9 15.185 PRESSURE: 3578 -4350.47 -73.1732 -60.4024 -73.1732 -4345.68 2.69469 -60.4024 2.69469 -3962.4 GPRESSURE: 3578 -4347.58 -70.0573 -59.8455 -73.0365 -4340.08 5.91955 -55.343 4.79689 -3958.27 ENERGY: 3578 2608.6336 3612.8424 5549.5599 8.9258 -91244.7036 2475.0384 0.0000 0.0000 0.0000 -76989.7035 0.0000 -76989.7035 -76989.7035 0.0000 -4219.5177 -4215.3093 329585.6008 -4219.5177 -4215.3093 LINE MINIMIZER BRACKET: DX 1.90652e-06 1.71587e-05 DU -0.00195134 0.00731353 DUDX -39.9 -34.3931 15.185 PRESSURE: 3579 -4350.47 -73.1767 -60.411 -73.1767 -4345.68 2.69782 -60.411 2.69782 -3962.39 GPRESSURE: 3579 -4347.58 -70.0565 -59.8562 -73.0348 -4340.08 5.92551 -55.3512 4.79922 -3958.27 ENERGY: 3579 2608.6351 3612.8447 5549.5598 8.9259 -91244.7089 2475.0413 0.0000 0.0000 0.0000 -76989.7021 0.0000 -76989.7021 -76989.7021 0.0000 -4219.5147 -4215.3084 329585.6008 -4219.5147 -4215.3084 LINE MINIMIZER BRACKET: DX 1.90652e-06 1.71587e-06 DU -0.00195134 0.00141752 DUDX -39.9 -34.3931 -29.4313 PRESSURE: 3580 -4350.47 -73.1732 -60.4024 -73.1732 -4345.68 2.69469 -60.4024 2.69469 -3962.4 GPRESSURE: 3580 -4347.58 -70.0573 -59.8455 -73.0365 -4340.08 5.91955 -55.343 4.79689 -3958.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 2608.6336 3612.8424 5549.5599 8.9258 -91244.7036 2475.0384 0.0000 0.0000 0.0000 -76989.7035 0.0000 -76989.7035 -76989.7035 0.0000 -4219.5177 -4215.3093 329585.6008 -4219.5177 -4215.3093 LINE MINIMIZER REDUCING GRADIENT FROM 2450.56 TO 2.45056 PRESSURE: 3581 -4351.9 -72.1613 -55.8533 -72.1613 -4340.71 4.38911 -55.8533 4.38911 -3962.48 GPRESSURE: 3581 -4349.2 -68.8736 -58.2647 -71.3265 -4338.7 5.91891 -53.3502 4.34427 -3959.1 ENERGY: 3581 2608.1127 3613.6628 5549.5133 9.0035 -91246.9936 2475.7877 0.0000 0.0000 0.0000 -76990.9135 0.0000 -76990.9135 -76990.9135 0.0000 -4218.3626 -4215.6643 329585.6008 -4218.3626 -4215.6643 PRESSURE: 3582 -4353.9 -71.117 -51.2445 -71.117 -4336.33 6.04578 -51.2445 6.04578 -3963.18 GPRESSURE: 3582 -4350.85 -67.6537 -56.6356 -69.5684 -4337.34 5.88457 -51.3049 3.85415 -3960.01 ENERGY: 3582 2608.3214 3614.7348 5549.4817 9.1020 -91249.2898 2476.5890 0.0000 0.0000 0.0000 -76991.0611 0.0000 -76991.0611 -76991.0611 0.0000 -4217.8033 -4216.0652 329585.6008 -4217.8033 -4216.0652 PRESSURE: 3583 -4359.83 -69.2371 -42.1603 -69.2371 -4329.41 9.41589 -42.1603 9.41589 -3966.35 GPRESSURE: 3583 -4354.42 -65.4107 -53.5491 -66.2326 -4334.79 5.88985 -47.3706 2.93715 -3961.95 ENERGY: 3583 2610.9303 3617.6332 5549.4628 9.3609 -91253.9540 2478.3540 0.0000 0.0000 0.0000 -76988.2129 0.0000 -76988.2129 -76988.2129 0.0000 -4218.5298 -4217.0539 329585.6008 -4218.5298 -4217.0539 LINE MINIMIZER BRACKET: DX 0.000705637 0.00141127 DU -0.147605 2.84828 DUDX -958.724 536.665 3538.67 PRESSURE: 3584 -4353.09 -71.4795 -52.9123 -71.4795 -4337.89 5.47727 -52.9123 5.47727 -3962.89 GPRESSURE: 3584 -4350.23 -68.0785 -57.2304 -70.1899 -4337.87 5.92559 -52.0507 4.05836 -3959.71 ENERGY: 3584 2608.1622 3614.3201 5549.4914 9.0641 -91248.4828 2476.2946 0.0000 0.0000 0.0000 -76991.1503 0.0000 -76991.1503 -76991.1503 0.0000 -4217.9591 -4215.9400 329585.6008 -4217.9591 -4215.9400 LINE MINIMIZER BRACKET: DX 0.00045177 0.000253867 DU -0.236744 0.0891396 DUDX -958.724 -1.67605 536.665 LINE MINIMIZER REDUCING GRADIENT FROM 2197.19 TO 2.19719 PRESSURE: 3585 -4350.03 -72.4446 -53.9934 -72.4446 -4336.95 6.81797 -53.9934 6.81797 -3962.95 GPRESSURE: 3585 -4348.81 -70.7527 -57.9246 -72.4016 -4338.58 6.36294 -53.198 4.46565 -3960.14 ENERGY: 3585 2607.4907 3615.0928 5549.4494 9.0898 -91250.7666 2477.3394 0.0000 0.0000 0.0000 -76992.3045 0.0000 -76992.3045 -76992.3045 0.0000 -4216.6422 -4215.8399 329585.6008 -4216.6422 -4215.8399 PRESSURE: 3586 -4347.55 -73.4213 -55.1836 -73.4213 -4336.58 8.1553 -55.1836 8.1553 -3963.54 GPRESSURE: 3586 -4347.49 -73.4356 -58.7379 -74.6197 -4339.39 6.80731 -54.4645 4.87443 -3960.63 ENERGY: 3586 2607.3932 3616.0733 5549.4218 9.1387 -91253.0987 2478.4296 0.0000 0.0000 0.0000 -76992.6422 0.0000 -76992.6422 -76992.6422 0.0000 -4215.8895 -4215.8362 329585.6008 -4215.8895 -4215.8362 PRESSURE: 3587 -4344.07 -75.5247 -57.3653 -75.5247 -4337.34 10.7704 -57.3653 10.7704 -3966.28 GPRESSURE: 3587 -4344.93 -78.9393 -60.1977 -79.1744 -4341.06 7.64588 -56.8214 5.63937 -3961.79 ENERGY: 3587 2608.9212 3618.6585 5549.4099 9.3064 -91257.7573 2480.7523 0.0000 0.0000 0.0000 -76990.7090 0.0000 -76990.7090 -76990.7090 0.0000 -4215.8951 -4215.9263 329585.6008 -4215.8951 -4215.9263 LINE MINIMIZER BRACKET: DX 0.000725624 0.00145125 DU -0.337712 1.93316 DUDX -1026.54 146.779 2503.59 PRESSURE: 3588 -4347.79 -73.3241 -55.0337 -73.3241 -4336.59 7.99221 -55.0337 7.99221 -3963.43 GPRESSURE: 3588 -4347.62 -73.1346 -58.6312 -74.3751 -4339.28 6.75058 -54.306 4.82165 -3960.56 ENERGY: 3588 2607.3746 3615.9448 5549.4243 9.1316 -91252.8061 2478.2965 0.0000 0.0000 0.0000 -76992.6343 0.0000 -76992.6343 -76992.6343 0.0000 -4215.9377 -4215.8193 329585.6008 -4215.9377 -4215.8193 LINE MINIMIZER BRACKET: DX 8.6988e-05 0.00145125 DU -0.00786691 1.93316 DUDX 5.93094 146.779 2503.59 PRESSURE: 3589 -4347.55 -73.4213 -55.1836 -73.4213 -4336.58 8.1553 -55.1836 8.1553 -3963.54 GPRESSURE: 3589 -4347.49 -73.4356 -58.7379 -74.6197 -4339.39 6.80731 -54.4645 4.87443 -3960.63 ENERGY: 3589 2607.3932 3616.0733 5549.4218 9.1387 -91253.0987 2478.4296 0.0000 0.0000 0.0000 -76992.6422 0.0000 -76992.6422 -76992.6422 0.0000 -4215.8895 -4215.8362 329585.6008 -4215.8895 -4215.8362 LINE MINIMIZER REDUCING GRADIENT FROM 2821.43 TO 2.82143 PRESSURE: 3590 -4346.54 -72.5151 -54.6557 -72.5151 -4333.71 8.75263 -54.6557 8.75263 -3954.45 GPRESSURE: 3590 -4349.2 -73.8415 -56.6814 -74.9748 -4336.68 8.68341 -52.757 6.52943 -3953.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 2607.0212 3616.7456 5549.3864 9.1219 -91255.5423 2479.4859 0.0000 0.0000 0.0000 -76993.7812 0.0000 -76993.7812 -76993.7812 0.0000 -4211.5648 -4213.1844 329585.6008 -4211.5648 -4213.1844 PRESSURE: 3591 -4346.12 -71.6266 -54.1152 -71.6266 -4331.57 9.36725 -54.1152 9.36725 -3946.07 GPRESSURE: 3591 -4350.88 -74.2543 -54.6271 -75.3263 -4334.07 10.582 -51.0472 8.20821 -3946.83 ENERGY: 3591 2607.4697 3617.6861 5549.3650 9.1208 -91257.9863 2480.6038 0.0000 0.0000 0.0000 -76993.7409 0.0000 -76993.7409 -76993.7409 0.0000 -4207.9190 -4210.5946 329585.6008 -4207.9190 -4210.5946 LINE MINIMIZER BRACKET: DX 0.000610925 0.000610925 DU -1.13904 0.0403071 DUDX -2821.43 -927.271 972.266 PRESSURE: 3592 -4346.27 -72.097 -54.4144 -72.097 -4332.63 9.04724 -54.4144 9.04724 -3950.42 GPRESSURE: 3592 -4349.99 -74.0327 -55.7305 -75.1382 -4335.47 9.57681 -51.9707 7.31902 -3950.44 ENERGY: 3592 2607.1284 3617.1512 5549.3747 9.1195 -91256.6804 2479.9999 0.0000 0.0000 0.0000 -76993.9068 0.0000 -76993.9068 -76993.9068 0.0000 -4209.7755 -4211.9648 329585.6008 -4209.7755 -4211.9648 LINE MINIMIZER BRACKET: DX 0.000285172 0.000325753 DU -0.125525 0.165832 DUDX -927.271 -41.3197 972.266 PRESSURE: 3593 -4346.28 -72.0519 -54.4097 -72.0519 -4332.53 9.08207 -54.4097 9.08207 -3949.99 GPRESSURE: 3593 -4350.11 -74.0571 -55.645 -75.1581 -4335.34 9.67992 -51.9044 7.41081 -3950.09 ENERGY: 3593 2607.1520 3617.2013 5549.3735 9.1194 -91256.8258 2480.0595 0.0000 0.0000 0.0000 -76993.9201 0.0000 -76993.9201 -76993.9201 0.0000 -4209.5985 -4211.8447 329585.6008 -4209.5985 -4211.8447 LINE MINIMIZER BRACKET: DX 3.25753e-05 0.000293178 DU -0.0133404 0.179173 DUDX -41.3197 59.9423 972.266 PRESSURE: 3594 -4346.28 -72.0558 -54.4066 -72.0558 -4332.54 9.07947 -54.4066 9.07947 -3950.03 GPRESSURE: 3594 -4350.1 -74.0537 -55.6501 -75.1553 -4335.35 9.6704 -51.9076 7.40249 -3950.12 ENERGY: 3594 2607.1495 3617.1962 5549.3737 9.1194 -91256.8125 2480.0535 0.0000 0.0000 0.0000 -76993.9201 0.0000 -76993.9201 -76993.9201 0.0000 -4209.6176 -4211.8579 329585.6008 -4209.6176 -4211.8579 LINE MINIMIZER BRACKET: DX 2.93178e-05 3.25753e-06 DU -0.013368 2.75911e-05 DUDX -41.3197 49.8256 59.9423 PRESSURE: 3595 -4346.29 -72.0564 -54.4054 -72.0564 -4332.55 9.0735 -54.4054 9.0735 -3950.07 GPRESSURE: 3595 -4350.09 -74.0481 -55.6559 -75.1502 -4335.36 9.65852 -51.9119 7.39115 -3950.16 ENERGY: 3595 2607.1473 3617.1917 5549.3738 9.1194 -91256.8005 2480.0482 0.0000 0.0000 0.0000 -76993.9202 0.0000 -76993.9202 -76993.9202 0.0000 -4209.6348 -4211.8701 329585.6008 -4209.6348 -4211.8701 LINE MINIMIZER BRACKET: DX 2.6386e-05 2.93178e-06 DU -0.0134145 4.64963e-05 DUDX -41.3197 40.7208 49.8256 PRESSURE: 3596 -4346.28 -72.0604 -54.4056 -72.0604 -4332.56 9.07003 -54.4056 9.07003 -3950.1 GPRESSURE: 3596 -4350.08 -74.0464 -55.6626 -75.1488 -4335.37 9.64942 -51.9172 7.38307 -3950.18 ENERGY: 3596 2607.1454 3617.1876 5549.3738 9.1194 -91256.7875 2480.0433 0.0000 0.0000 0.0000 -76993.9179 0.0000 -76993.9179 -76993.9179 0.0000 -4209.6475 -4211.8782 329585.6008 -4209.6475 -4211.8782 LINE MINIMIZER BRACKET: DX 2.6386e-06 2.93178e-06 DU -0.00227848 4.64963e-05 DUDX 32.5262 40.7208 49.8256 PRESSURE: 3597 -4346.29 -72.0564 -54.4054 -72.0564 -4332.55 9.0735 -54.4054 9.0735 -3950.07 GPRESSURE: 3597 -4350.09 -74.0481 -55.6559 -75.1502 -4335.36 9.65852 -51.9119 7.39115 -3950.16 ENERGY: 3597 2607.1473 3617.1917 5549.3738 9.1194 -91256.8005 2480.0482 0.0000 0.0000 0.0000 -76993.9202 0.0000 -76993.9202 -76993.9202 0.0000 -4209.6348 -4211.8701 329585.6008 -4209.6348 -4211.8701 LINE MINIMIZER REDUCING GRADIENT FROM 2653.92 TO 2.65392 PRESSURE: 3598 -4344.88 -71.132 -54.6369 -71.132 -4330.59 8.45535 -54.6369 8.45535 -3950.5 GPRESSURE: 3598 -4349.2 -72.881 -55.9148 -74.0767 -4333.92 9.40582 -52.5666 7.32752 -3950.9 ENERGY: 3598 2606.9687 3617.1014 5549.3657 9.0751 -91257.6771 2480.5409 0.0000 0.0000 0.0000 -76994.6253 0.0000 -76994.6253 -76994.6253 0.0000 -4208.6573 -4211.3390 329585.6008 -4208.6573 -4211.3390 PRESSURE: 3599 -4343.76 -70.196 -54.8833 -70.196 -4328.84 7.86769 -54.8833 7.86769 -3951.15 GPRESSURE: 3599 -4348.45 -71.6989 -56.1888 -72.9875 -4332.53 9.18873 -53.2448 7.29497 -3951.73 ENERGY: 3599 2606.9756 3617.0651 5549.3610 9.0350 -91258.6265 2481.0485 0.0000 0.0000 0.0000 -76995.1412 0.0000 -76995.1412 -76995.1412 0.0000 -4207.9168 -4210.9025 329585.6008 -4207.9168 -4210.9025 PRESSURE: 3600 -4341.96 -68.3745 -55.3591 -68.3745 -4325.72 6.67247 -55.3591 6.67247 -3952.78 GPRESSURE: 3600 -4346.95 -69.3754 -56.7288 -70.845 -4329.69 8.73211 -54.5896 7.20866 -3953.3 TIMING: 3600 CPU: 1418.87, 0.383589/step Wall: 1418.87, 0.383589/step, 0.042621 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600 2607.5465 3617.1547 5549.3614 8.9678 -91260.4668 2482.1091 0.0000 0.0000 0.0000 -76995.3274 0.0000 -76995.3274 -76995.3274 0.0000 -4206.8213 -4209.9822 329585.6008 -4206.8213 -4209.9822 PRESSURE: 3601 -4340.13 -64.8488 -56.2076 -64.8488 -4321.34 4.1659 -56.2076 4.1659 -3958.04 GPRESSURE: 3601 -4343.97 -64.8067 -57.7444 -66.6097 -4324.13 7.71137 -57.2155 6.91587 -3956.77 ENERGY: 3601 2610.9191 3617.9832 5549.4015 8.8850 -91264.2033 2484.4198 0.0000 0.0000 0.0000 -76992.5946 0.0000 -76992.5946 -76992.5946 0.0000 -4206.5031 -4208.2886 329585.6008 -4206.5031 -4208.2886 LINE MINIMIZER BRACKET: DX 0.000644861 0.00128972 DU -0.186185 2.73282 DUDX -1057.19 543.734 3763.39 PRESSURE: 3602 -4342.49 -68.9597 -55.2056 -68.9597 -4326.67 7.07027 -55.2056 7.07027 -3952.15 GPRESSURE: 3602 -4347.45 -70.1271 -56.5539 -71.5356 -4330.62 8.88787 -54.1501 7.24444 -3952.75 ENERGY: 3602 2607.2783 3617.1016 5549.3598 8.9878 -91259.8585 2481.7560 0.0000 0.0000 0.0000 -76995.3749 0.0000 -76995.3749 -76995.3749 0.0000 -4207.1041 -4210.2713 329585.6008 -4207.1041 -4210.2713 LINE MINIMIZER BRACKET: DX 0.00043426 0.000210602 DU -0.233649 0.0474639 DUDX -1057.19 20.4295 543.734 PRESSURE: 3603 -4342.61 -69.0859 -55.1764 -69.0859 -4326.85 7.15308 -55.1764 7.15308 -3952.04 GPRESSURE: 3603 -4347.55 -70.2878 -56.5204 -71.6838 -4330.79 8.92036 -54.0616 7.25303 -3952.65 ENERGY: 3603 2607.2329 3617.0936 5549.3597 8.9922 -91259.7302 2481.6840 0.0000 0.0000 0.0000 -76995.3678 0.0000 -76995.3678 -76995.3678 0.0000 -4207.1670 -4210.3278 329585.6008 -4207.1670 -4210.3278 LINE MINIMIZER BRACKET: DX 4.3426e-05 0.000210602 DU -0.00704597 0.0474639 DUDX -87.4459 20.4295 543.734 PRESSURE: 3604 -4342.5 -68.9715 -55.2048 -68.9715 -4326.69 7.07809 -55.2048 7.07809 -3952.14 GPRESSURE: 3604 -4347.45 -70.1424 -56.553 -71.5494 -4330.63 8.89069 -54.1436 7.24467 -3952.74 ENERGY: 3604 2607.2737 3617.1008 5549.3598 8.9883 -91259.8443 2481.7487 0.0000 0.0000 0.0000 -76995.3730 0.0000 -76995.3730 -76995.3730 0.0000 -4207.1087 -4210.2753 329585.6008 -4207.1087 -4210.2753 LINE MINIMIZER BRACKET: DX 4.3426e-06 0.000210602 DU -0.00186169 0.0474639 DUDX 9.6375 20.4295 543.734 PRESSURE: 3605 -4342.49 -68.9597 -55.2056 -68.9597 -4326.67 7.07027 -55.2056 7.07027 -3952.15 GPRESSURE: 3605 -4347.45 -70.1271 -56.5539 -71.5356 -4330.62 8.88787 -54.1501 7.24444 -3952.75 ENERGY: 3605 2607.2783 3617.1016 5549.3598 8.9878 -91259.8585 2481.7560 0.0000 0.0000 0.0000 -76995.3749 0.0000 -76995.3749 -76995.3749 0.0000 -4207.1041 -4210.2713 329585.6008 -4207.1041 -4210.2713 LINE MINIMIZER REDUCING GRADIENT FROM 2551.06 TO 2.55106 PRESSURE: 3606 -4343.53 -72.0763 -55.0087 -72.0763 -4324.46 8.19417 -55.0087 8.19417 -3950.75 GPRESSURE: 3606 -4347.3 -72.0809 -56.2143 -73.4943 -4329.33 8.14972 -54.4537 7.94819 -3950.55 ENERGY: 3606 2607.5860 3616.0157 5549.3962 8.8912 -91261.3892 2482.8871 0.0000 0.0000 0.0000 -76996.6130 0.0000 -76996.6130 -76996.6130 0.0000 -4206.2485 -4209.0586 329585.6008 -4206.2485 -4209.0586 PRESSURE: 3607 -4345.36 -75.1354 -54.7793 -75.1354 -4322.88 9.27268 -54.7793 9.27268 -3949.84 GPRESSURE: 3607 -4347.41 -73.9756 -55.8592 -75.3842 -4328.13 7.36237 -54.7362 8.61044 -3948.31 ENERGY: 3607 2608.4749 3615.1486 5549.4517 8.8235 -91262.9772 2484.0753 0.0000 0.0000 0.0000 -76997.0032 0.0000 -76997.0032 -76997.0032 0.0000 -4206.0270 -4207.9495 329585.6008 -4206.0270 -4207.9495 PRESSURE: 3608 -4350.53 -81.2517 -54.4108 -81.2517 -4321.24 11.4357 -54.4108 11.4357 -3949.68 GPRESSURE: 3608 -4347.56 -77.7534 -55.2632 -79.1356 -4325.66 5.79005 -55.4145 9.93209 -3943.91 ENERGY: 3608 2611.9986 3614.0708 5549.6200 8.7753 -91266.0454 2486.6318 0.0000 0.0000 0.0000 -76994.9488 0.0000 -76994.9488 -76994.9488 0.0000 -4207.1505 -4205.7091 329585.6008 -4207.1505 -4205.7091 LINE MINIMIZER BRACKET: DX 0.000649708 0.00129942 DU -0.390185 2.05437 DUDX -1187.28 180.308 2930.35 PRESSURE: 3609 -4345.12 -74.7926 -54.8071 -74.7926 -4323.05 9.14379 -54.8071 9.14379 -3949.93 GPRESSURE: 3609 -4347.39 -73.7669 -55.9009 -75.1778 -4328.29 7.44863 -54.7043 8.5288 -3948.57 ENERGY: 3609 2608.3425 3615.2376 5549.4443 8.8299 -91262.8028 2483.9351 0.0000 0.0000 0.0000 -76997.0133 0.0000 -76997.0133 -76997.0133 0.0000 -4206.0341 -4208.0850 329585.6008 -4206.0341 -4208.0850 LINE MINIMIZER BRACKET: DX 0.000574697 7.50117e-05 DU -0.400306 0.0101207 DUDX -1187.28 22.2128 180.308 PRESSURE: 3610 -4344.95 -74.4958 -54.8403 -74.4958 -4323.17 9.05466 -54.8403 9.05466 -3949.99 GPRESSURE: 3610 -4347.39 -73.5733 -55.9442 -74.986 -4328.38 7.52427 -54.6907 8.47766 -3948.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 2608.2464 3615.3077 5549.4388 8.8350 -91262.6600 2483.8283 0.0000 0.0000 0.0000 -76997.0038 0.0000 -76997.0038 -76997.0038 0.0000 -4206.0340 -4208.1794 329585.6008 -4206.0340 -4208.1794 LINE MINIMIZER BRACKET: DX 5.74697e-05 7.50117e-05 DU -0.00947598 0.0101207 DUDX -98.8189 22.2128 180.308 PRESSURE: 3611 -4345.09 -74.7589 -54.8096 -74.7589 -4323.07 9.13164 -54.8096 9.13164 -3949.94 GPRESSURE: 3611 -4347.39 -73.7435 -55.9043 -75.1552 -4328.3 7.45283 -54.702 8.52025 -3948.6 ENERGY: 3611 2608.3327 3615.2445 5549.4437 8.8304 -91262.7893 2483.9244 0.0000 0.0000 0.0000 -76997.0136 0.0000 -76997.0136 -76997.0136 0.0000 -4206.0349 -4208.0957 329585.6008 -4206.0349 -4208.0957 LINE MINIMIZER BRACKET: DX 5.17227e-05 5.74697e-06 DU -0.00971125 0.00023527 DUDX -98.8189 10.0989 22.2128 PRESSURE: 3612 -4345.08 -74.7311 -54.8172 -74.7311 -4323.08 9.12212 -54.8172 9.12212 -3949.95 GPRESSURE: 3612 -4347.39 -73.7249 -55.9125 -75.1367 -4328.31 7.45835 -54.7051 8.51436 -3948.62 ENERGY: 3612 2608.3239 3615.2508 5549.4432 8.8308 -91262.7803 2483.9148 0.0000 0.0000 0.0000 -76997.0167 0.0000 -76997.0167 -76997.0167 0.0000 -4206.0391 -4208.1086 329585.6008 -4206.0391 -4208.1086 LINE MINIMIZER BRACKET: DX 4.65504e-05 5.17227e-06 DU -0.0128433 0.00313204 DUDX -98.8189 -0.810104 10.0989 LINE MINIMIZER REDUCING GRADIENT FROM 2767.49 TO 2.76749 PRESSURE: 3613 -4346.69 -71.3669 -56.8481 -71.3669 -4324.71 9.35331 -56.8481 9.35331 -3945.16 GPRESSURE: 3613 -4347.43 -70.8007 -56.8649 -71.7298 -4327.83 7.52927 -56.0271 9.5491 -3943.7 ENERGY: 3613 2608.6376 3614.0184 5549.4416 8.8281 -91264.0101 2484.8902 0.0000 0.0000 0.0000 -76998.1942 0.0000 -76998.1942 -76998.1942 0.0000 -4205.5216 -4206.3212 329585.6008 -4205.5216 -4206.3212 PRESSURE: 3614 -4348.96 -67.9616 -58.849 -67.9616 -4327.02 9.53795 -58.849 9.53795 -3940.95 GPRESSURE: 3614 -4347.56 -67.8209 -57.7971 -68.2688 -4327.43 7.55248 -57.3295 10.5296 -3938.79 ENERGY: 3614 2609.6674 3613.0068 5549.4506 8.8415 -91265.2656 2485.9276 0.0000 0.0000 0.0000 -76998.3717 0.0000 -76998.3717 -76998.3717 0.0000 -4205.6423 -4204.5932 329585.6008 -4205.6423 -4204.5932 PRESSURE: 3615 -4355.48 -61.2284 -62.7823 -61.2284 -4333.55 10.0158 -62.7823 10.0158 -3934.35 GPRESSURE: 3615 -4348.08 -61.8796 -59.6471 -61.3739 -4326.77 7.68172 -59.9283 12.5806 -3929.09 ENERGY: 3615 2613.8778 3611.6458 5549.5003 8.9169 -91267.8577 2488.1991 0.0000 0.0000 0.0000 -76995.7178 0.0000 -76995.7178 -76995.7178 0.0000 -4207.7933 -4201.3168 329585.6008 -4207.7933 -4201.3168 LINE MINIMIZER BRACKET: DX 0.000618398 0.0012368 DU -0.177519 2.65393 DUDX -1143.43 485.055 3759.25 PRESSURE: 3616 -4348.19 -69.0349 -58.2272 -69.0349 -4326.22 9.50725 -58.2272 9.50725 -3942.23 GPRESSURE: 3616 -4347.52 -68.7633 -57.5085 -69.3625 -4327.55 7.5724 -56.9248 10.2489 -3940.35 ENERGY: 3616 2609.2667 3613.3007 5549.4466 8.8355 -91264.8781 2485.5949 0.0000 0.0000 0.0000 -76998.4335 0.0000 -76998.4335 -76998.4335 0.0000 -4205.5471 -4205.1423 329585.6008 -4205.5471 -4205.1423 LINE MINIMIZER BRACKET: DX 0.000424155 0.000194243 DU -0.239301 0.0617818 DUDX -1143.43 -27.03 485.055 PRESSURE: 3617 -4348.26 -68.9297 -58.289 -68.9297 -4326.3 9.51325 -58.289 9.51325 -3942.09 GPRESSURE: 3617 -4347.52 -68.6701 -57.5371 -69.2553 -4327.54 7.57314 -56.965 10.2787 -3940.19 ENERGY: 3617 2609.3036 3613.2704 5549.4470 8.8361 -91264.9143 2485.6279 0.0000 0.0000 0.0000 -76998.4294 0.0000 -76998.4294 -76998.4294 0.0000 -4205.5510 -4205.0843 329585.6008 -4205.5510 -4205.0843 LINE MINIMIZER BRACKET: DX 0.000424155 1.94243e-05 DU -0.239301 0.00411604 DUDX -1143.43 -27.03 24.1348 PRESSURE: 3618 -4348.2 -69.0241 -58.2341 -69.0241 -4326.23 9.50667 -58.2341 9.50667 -3942.22 GPRESSURE: 3618 -4347.53 -68.7539 -57.5121 -69.3512 -4327.55 7.57116 -56.9299 10.2503 -3940.34 ENERGY: 3618 2609.2704 3613.2977 5549.4467 8.8356 -91264.8840 2485.5982 0.0000 0.0000 0.0000 -76998.4354 0.0000 -76998.4354 -76998.4354 0.0000 -4205.5500 -4205.1392 329585.6008 -4205.5500 -4205.1392 LINE MINIMIZER BRACKET: DX 1.94243e-06 1.74819e-05 DU -0.00186891 0.00598496 DUDX -27.03 -21.9368 24.1348 PRESSURE: 3619 -4348.2 -69.0132 -58.2411 -69.0132 -4326.23 9.50625 -58.2411 9.50625 -3942.21 GPRESSURE: 3619 -4347.52 -68.7441 -57.516 -69.3403 -4327.55 7.57032 -56.9348 10.2521 -3940.33 ENERGY: 3619 2609.2737 3613.2950 5549.4467 8.8356 -91264.8864 2485.6012 0.0000 0.0000 0.0000 -76998.4343 0.0000 -76998.4343 -76998.4343 0.0000 -4205.5494 -4205.1332 329585.6008 -4205.5494 -4205.1332 LINE MINIMIZER BRACKET: DX 1.94243e-06 1.74819e-06 DU -0.00186891 0.00113197 DUDX -27.03 -21.9368 -17.3313 PRESSURE: 3620 -4348.2 -69.0241 -58.2341 -69.0241 -4326.23 9.50667 -58.2341 9.50667 -3942.22 GPRESSURE: 3620 -4347.53 -68.7539 -57.5121 -69.3512 -4327.55 7.57116 -56.9299 10.2503 -3940.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 2609.2704 3613.2977 5549.4467 8.8356 -91264.8840 2485.5982 0.0000 0.0000 0.0000 -76998.4354 0.0000 -76998.4354 -76998.4354 0.0000 -4205.5500 -4205.1392 329585.6008 -4205.5500 -4205.1392 LINE MINIMIZER REDUCING GRADIENT FROM 2566.21 TO 2.56621 PRESSURE: 3621 -4346.82 -68.1351 -59.3157 -68.1351 -4328.73 7.07883 -59.3157 7.07883 -3945.93 GPRESSURE: 3621 -4344.6 -68.2864 -57.8817 -68.6687 -4326.78 6.68703 -57.7443 9.32171 -3942.79 ENERGY: 3621 2609.3169 3612.4386 5549.3789 8.9367 -91265.9638 2486.3318 0.0000 0.0000 0.0000 -76999.5610 0.0000 -76999.5610 -76999.5610 0.0000 -4207.1586 -4204.7257 329585.6008 -4207.1586 -4204.7257 PRESSURE: 3622 -4346.04 -67.2575 -60.3401 -67.2575 -4331.96 4.68472 -60.3401 4.68472 -3950.27 GPRESSURE: 3622 -4341.75 -67.8195 -58.2126 -67.9874 -4326.22 5.82249 -58.5237 8.41527 -3945.36 ENERGY: 3622 2609.9790 3611.8167 5549.3294 9.0642 -91267.1236 2487.1212 0.0000 0.0000 0.0000 -76999.8132 0.0000 -76999.8132 -76999.8132 0.0000 -4209.4228 -4204.4442 329585.6008 -4209.4228 -4204.4442 PRESSURE: 3623 -4346.09 -65.5582 -62.1999 -65.5582 -4340.07 -0.0820515 -62.1999 -0.0820515 -3960.88 GPRESSURE: 3623 -4336.07 -66.9095 -58.7304 -66.6332 -4325.13 4.0795 -59.927 6.59089 -3950.88 ENERGY: 3623 2613.1535 3611.2849 5549.2858 9.3995 -91269.4859 2488.8765 0.0000 0.0000 0.0000 -76997.4856 0.0000 -76997.4856 -76997.4856 0.0000 -4215.6796 -4204.0277 329585.6008 -4215.6796 -4204.0277 LINE MINIMIZER BRACKET: DX 0.000637764 0.00127553 DU -0.252156 2.3276 DUDX -1106.69 358.021 3305.52 PRESSURE: 3624 -4346.15 -67.4721 -60.1038 -67.4721 -4331.13 5.25149 -60.1038 5.25149 -3949.15 GPRESSURE: 3624 -4342.4 -67.9383 -58.1417 -68.1555 -4326.34 6.02568 -58.3436 8.62904 -3944.71 ENERGY: 3624 2609.7658 3611.9430 5549.3395 9.0315 -91266.8260 2486.9284 0.0000 0.0000 0.0000 -76999.8178 0.0000 -76999.8178 -76999.8178 0.0000 -4208.8083 -4204.4825 329585.6008 -4208.8083 -4204.4825 LINE MINIMIZER BRACKET: DX 0.000486229 0.000151536 DU -0.256812 0.00465576 DUDX -1106.69 9.64433 358.021 PRESSURE: 3625 -4346.2 -67.5235 -60.0238 -67.5235 -4330.87 5.42244 -60.0238 5.42244 -3948.84 GPRESSURE: 3625 -4342.62 -67.9598 -58.1141 -68.1929 -4326.38 6.08124 -58.281 8.68722 -3944.54 ENERGY: 3625 2609.7048 3611.9863 5549.3430 9.0213 -91266.7456 2486.8673 0.0000 0.0000 0.0000 -76999.8230 0.0000 -76999.8230 -76999.8230 0.0000 -4208.6354 -4204.5122 329585.6008 -4208.6354 -4204.5122 LINE MINIMIZER BRACKET: DX 0.000437606 4.86229e-05 DU -0.261924 0.00511221 DUDX -1106.69 -102.083 9.64433 PRESSURE: 3626 -4346.19 -67.5114 -60.0346 -67.5114 -4330.93 5.38396 -60.0346 5.38396 -3948.92 GPRESSURE: 3626 -4342.57 -67.9551 -58.1124 -68.184 -4326.37 6.0707 -58.2873 8.67672 -3944.59 ENERGY: 3626 2609.7195 3611.9755 5549.3421 9.0238 -91266.7680 2486.8823 0.0000 0.0000 0.0000 -76999.8248 0.0000 -76999.8248 -76999.8248 0.0000 -4208.6807 -4204.5078 329585.6008 -4208.6807 -4204.5078 LINE MINIMIZER BRACKET: DX 1.19764e-05 3.66465e-05 DU -0.00179656 0.00690877 DUDX -102.083 -74.5837 9.64433 PRESSURE: 3627 -4346.18 -67.5077 -60.0425 -67.5077 -4330.97 5.36248 -60.0425 5.36248 -3948.96 GPRESSURE: 3627 -4342.54 -67.955 -58.1147 -68.1821 -4326.37 6.0621 -58.2937 8.66686 -3944.61 ENERGY: 3627 2609.7260 3611.9709 5549.3417 9.0249 -91266.7799 2486.8888 0.0000 0.0000 0.0000 -76999.8277 0.0000 -76999.8277 -76999.8277 0.0000 -4208.7030 -4204.5088 329585.6008 -4208.7030 -4204.5088 LINE MINIMIZER BRACKET: DX 5.19411e-06 3.14524e-05 DU -0.00290731 0.00981608 DUDX -74.5837 -62.6497 9.64433 PRESSURE: 3628 -4346.17 -67.5007 -60.0535 -67.5007 -4330.97 5.35184 -60.0535 5.35184 -3948.97 GPRESSURE: 3628 -4342.52 -67.9497 -58.1224 -68.1758 -4326.36 6.05878 -58.3034 8.66321 -3944.62 ENERGY: 3628 2609.7299 3611.9680 5549.3415 9.0255 -91266.7779 2486.8928 0.0000 0.0000 0.0000 -76999.8202 0.0000 -76999.8202 -76999.8202 0.0000 -4208.7057 -4204.4984 329585.6008 -4208.7057 -4204.4984 LINE MINIMIZER BRACKET: DX 5.19411e-06 3.14524e-06 DU -0.00290731 0.00745803 DUDX -74.5837 -62.6497 -55.4075 PRESSURE: 3629 -4346.18 -67.5077 -60.0425 -67.5077 -4330.97 5.36248 -60.0425 5.36248 -3948.96 GPRESSURE: 3629 -4342.54 -67.955 -58.1147 -68.1821 -4326.37 6.0621 -58.2937 8.66686 -3944.61 ENERGY: 3629 2609.7260 3611.9709 5549.3417 9.0249 -91266.7799 2486.8888 0.0000 0.0000 0.0000 -76999.8277 0.0000 -76999.8277 -76999.8277 0.0000 -4208.7030 -4204.5088 329585.6008 -4208.7030 -4204.5088 LINE MINIMIZER REDUCING GRADIENT FROM 2547.83 TO 2.54783 PRESSURE: 3630 -4349.05 -71.0963 -57.7478 -71.0963 -4331.52 6.14605 -57.7478 6.14605 -3945.76 GPRESSURE: 3630 -4343.67 -70.692 -56.3916 -71.0351 -4325.75 6.50425 -56.4906 8.74882 -3940.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 2610.0033 3611.4332 5549.2849 9.1272 -91268.4558 2487.6786 0.0000 0.0000 0.0000 -77000.9286 0.0000 -77000.9286 -77000.9286 0.0000 -4208.7787 -4203.4404 329585.6008 -4208.7787 -4203.4404 PRESSURE: 3631 -4352.55 -74.7191 -55.3684 -74.7191 -4332.8 6.98347 -55.3684 6.98347 -3943.22 GPRESSURE: 3631 -4344.91 -73.4479 -54.6105 -73.906 -4325.32 6.97423 -54.6248 8.86194 -3937.35 ENERGY: 3631 2610.9591 3611.1052 5549.2457 9.2539 -91270.2291 2488.5245 0.0000 0.0000 0.0000 -77001.1407 0.0000 -77001.1407 -77001.1407 0.0000 -4209.5244 -4202.5252 329585.6008 -4209.5244 -4202.5252 PRESSURE: 3632 -4361.22 -82.0016 -50.6457 -82.0016 -4336.82 8.6706 -50.6457 8.6706 -3939.68 GPRESSURE: 3632 -4347.5 -78.9346 -51.1507 -79.6346 -4324.34 7.8533 -51.0087 9.02614 -3930.26 ENERGY: 3632 2614.9091 3611.0786 5549.2200 9.5796 -91273.6913 2490.3932 0.0000 0.0000 0.0000 -76998.5108 0.0000 -76998.5108 -76998.5108 0.0000 -4212.5756 -4200.6997 329585.6008 -4212.5756 -4200.6997 LINE MINIMIZER BRACKET: DX 0.000635893 0.00127179 DU -0.212037 2.62981 DUDX -1030.72 489.784 3544.59 PRESSURE: 3633 -4351.46 -73.6244 -56.0767 -73.6244 -4332.36 6.73984 -56.0767 6.73984 -3943.93 GPRESSURE: 3633 -4344.54 -72.6142 -55.14 -73.0358 -4325.45 6.84128 -55.1777 8.83661 -3938.41 ENERGY: 3633 2610.6039 3611.1809 5549.2555 9.2137 -91269.7064 2488.2669 0.0000 0.0000 0.0000 -77001.1855 0.0000 -77001.1855 -77001.1855 0.0000 -4209.2502 -4202.7993 329585.6008 -4209.2502 -4202.7993 LINE MINIMIZER BRACKET: DX 0.00044673 0.000189163 DU -0.256926 0.0448891 DUDX -1030.72 37.0455 489.784 PRESSURE: 3634 -4351.23 -73.3861 -56.2479 -73.3861 -4332.25 6.69161 -56.2479 6.69161 -3944.1 GPRESSURE: 3634 -4344.48 -72.4384 -55.2698 -72.851 -4325.46 6.81921 -55.3115 8.83954 -3938.66 ENERGY: 3634 2610.5287 3611.2014 5549.2580 9.2045 -91269.5851 2488.2068 0.0000 0.0000 0.0000 -77001.1855 0.0000 -77001.1855 -77001.1855 0.0000 -4209.1951 -4202.8674 329585.6008 -4209.1951 -4202.8674 LINE MINIMIZER BRACKET: DX 4.4673e-05 0.000189163 DU -2.53465e-05 0.0448891 DUDX -69.8026 37.0455 489.784 LINE MINIMIZER REDUCING GRADIENT FROM 2457.32 TO 2.45732 PRESSURE: 3635 -4352.04 -73.6957 -58.1422 -73.6957 -4332.88 7.46633 -58.1422 7.46633 -3944.54 GPRESSURE: 3635 -4344.53 -72.5194 -57.9048 -72.7739 -4326.17 6.20505 -58.1234 8.02586 -3938.98 ENERGY: 3635 2610.3414 3611.4343 5549.2418 9.1914 -91271.8030 2489.3401 0.0000 0.0000 0.0000 -77002.2541 0.0000 -77002.2541 -77002.2541 0.0000 -4209.8217 -4203.2269 329585.6008 -4209.8217 -4203.2269 PRESSURE: 3636 -4353.43 -73.9883 -60.0242 -73.9883 -4334 8.26641 -60.0242 8.26641 -3945.62 GPRESSURE: 3636 -4344.65 -72.5726 -60.5436 -72.6656 -4326.85 5.59375 -60.9376 7.22317 -3939.46 ENERGY: 3636 2610.8442 3611.8947 5549.2357 9.1899 -91274.0372 2490.5266 0.0000 0.0000 0.0000 -77002.3461 0.0000 -77002.3461 -77002.3461 0.0000 -4211.0154 -4203.6512 329585.6008 -4211.0154 -4203.6512 PRESSURE: 3637 -4358.14 -74.6642 -63.5578 -74.6642 -4338.02 9.93466 -63.5578 9.93466 -3949.23 GPRESSURE: 3637 -4345.34 -72.7179 -65.666 -72.4876 -4328.43 4.36808 -66.4074 5.6261 -3940.38 ENERGY: 3637 2613.9240 3613.4978 5549.2538 9.2215 -91278.5825 2493.0666 0.0000 0.0000 0.0000 -76999.6187 0.0000 -76999.6187 -76999.6187 0.0000 -4215.1317 -4204.7175 329585.6008 -4215.1317 -4204.7175 LINE MINIMIZER BRACKET: DX 0.000639829 0.00127966 DU -0.0919664 2.72738 DUDX -936.037 589.088 3651.9 PRESSURE: 3638 -4352.82 -73.8463 -59.263 -73.8463 -4333.47 7.91798 -59.263 7.91798 -3945.14 GPRESSURE: 3638 -4344.61 -72.5283 -59.4752 -72.6858 -4326.56 5.81635 -59.799 7.52116 -3939.28 ENERGY: 3638 2610.5591 3611.6823 5549.2370 9.1891 -91273.1448 2490.0432 0.0000 0.0000 0.0000 -77002.4341 0.0000 -77002.4341 -77002.4341 0.0000 -4210.4763 -4203.4827 329585.6008 -4210.4763 -4203.4827 LINE MINIMIZER BRACKET: DX 0.000382662 0.000257167 DU -0.180027 0.0880605 DUDX -936.037 -24.5758 589.088 PRESSURE: 3639 -4352.88 -73.8567 -59.3387 -73.8567 -4333.51 7.95629 -59.3387 7.95629 -3945.19 GPRESSURE: 3639 -4344.62 -72.5295 -59.5826 -72.6798 -4326.57 5.79845 -59.9119 7.49488 -3939.3 ENERGY: 3639 2610.5826 3611.7019 5549.2368 9.1891 -91273.2329 2490.0911 0.0000 0.0000 0.0000 -77002.4315 0.0000 -77002.4315 -77002.4315 0.0000 -4210.5249 -4203.4981 329585.6008 -4210.5249 -4203.4981 LINE MINIMIZER BRACKET: DX 0.000382662 2.57167e-05 DU -0.180027 0.00264825 DUDX -936.037 -24.5758 36.7078 PRESSURE: 3640 -4352.82 -73.8474 -59.2702 -73.8474 -4333.48 7.92183 -59.2702 7.92183 -3945.14 GPRESSURE: 3640 -4344.61 -72.5285 -59.4854 -72.6855 -4326.56 5.81435 -59.81 7.51858 -3939.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 2610.5614 3611.6842 5549.2369 9.1891 -91273.1535 2490.0480 0.0000 0.0000 0.0000 -77002.4339 0.0000 -77002.4339 -77002.4339 0.0000 -4210.4810 -4203.4842 329585.6008 -4210.4810 -4203.4842 LINE MINIMIZER BRACKET: DX 0.000382662 2.57167e-06 DU -0.180027 0.000238943 DUDX -936.037 -24.5758 -18.4469 PRESSURE: 3641 -4352.82 -73.8463 -59.263 -73.8463 -4333.47 7.91798 -59.263 7.91798 -3945.14 GPRESSURE: 3641 -4344.61 -72.5283 -59.4752 -72.6858 -4326.56 5.81635 -59.799 7.52116 -3939.28 ENERGY: 3641 2610.5591 3611.6823 5549.2370 9.1891 -91273.1448 2490.0432 0.0000 0.0000 0.0000 -77002.4341 0.0000 -77002.4341 -77002.4341 0.0000 -4210.4763 -4203.4827 329585.6008 -4210.4763 -4203.4827 LINE MINIMIZER REDUCING GRADIENT FROM 2296.37 TO 2.29637 PRESSURE: 3642 -4350.3 -74.0658 -59.2546 -74.0658 -4331.35 7.3371 -59.2546 7.3371 -3946.44 GPRESSURE: 3642 -4344.66 -73.3775 -58.7203 -73.5465 -4325.78 5.22994 -59.4954 6.92936 -3942.11 ENERGY: 3642 2609.7851 3612.5536 5549.2494 9.0727 -91275.1532 2490.9885 0.0000 0.0000 0.0000 -77003.5040 0.0000 -77003.5040 -77003.5040 0.0000 -4209.3637 -4204.1802 329585.6008 -4209.3637 -4204.1802 PRESSURE: 3643 -4348.45 -74.2579 -59.2129 -74.2579 -4329.81 6.69658 -59.2129 6.69658 -3948.28 GPRESSURE: 3643 -4344.88 -74.1825 -57.9531 -74.363 -4325.09 4.56851 -59.175 6.25735 -3945.02 ENERGY: 3643 2609.5039 3613.6030 5549.2744 8.9784 -91277.2442 2491.9851 0.0000 0.0000 0.0000 -77003.8994 0.0000 -77003.8994 -77003.8994 0.0000 -4208.8473 -4204.9961 329585.6008 -4208.8473 -4204.9961 PRESSURE: 3644 -4346.22 -74.6416 -59.0875 -74.6416 -4328.3 5.51978 -59.0875 5.51978 -3953.39 GPRESSURE: 3644 -4345.38 -75.7334 -56.4262 -75.9427 -4323.76 3.29555 -58.5408 4.95035 -3950.89 ENERGY: 3644 2610.4220 3616.2360 5549.3622 8.8562 -91281.4217 2494.1382 0.0000 0.0000 0.0000 -77002.4070 0.0000 -77002.4070 -77002.4070 0.0000 -4209.3035 -4206.6784 329585.6008 -4209.3035 -4206.6784 LINE MINIMIZER BRACKET: DX 0.00064709 0.00129418 DU -0.395404 1.49237 DUDX -1153.63 -8.49646 2291.05 PRESSURE: 3645 -4348.13 -74.2959 -59.1945 -74.2959 -4329.58 6.5869 -59.1945 6.5869 -3948.66 GPRESSURE: 3645 -4344.92 -74.3392 -57.7896 -74.5227 -4324.97 4.45215 -59.1013 6.13968 -3945.56 ENERGY: 3645 2609.5068 3613.8342 5549.2810 8.9622 -91277.6517 2492.1908 0.0000 0.0000 0.0000 -77003.8767 0.0000 -77003.8767 -77003.8767 0.0000 -4208.7913 -4205.1485 329585.6008 -4208.7913 -4205.1485 LINE MINIMIZER BRACKET: DX 0.00064709 0.000129418 DU -0.395404 0.0226549 DUDX -1153.63 -8.49646 220.9 PRESSURE: 3646 -4348.42 -74.2614 -59.2113 -74.2614 -4329.78 6.68428 -59.2113 6.68428 -3948.31 GPRESSURE: 3646 -4344.89 -74.1978 -57.9373 -74.3792 -4325.07 4.55548 -59.1682 6.24405 -3945.07 ENERGY: 3646 2609.5033 3613.6258 5549.2751 8.9767 -91277.2829 2492.0056 0.0000 0.0000 0.0000 -77003.8964 0.0000 -77003.8964 -77003.8964 0.0000 -4208.8384 -4205.0089 329585.6008 -4208.8384 -4205.0089 LINE MINIMIZER BRACKET: DX 0.00064709 1.29418e-05 DU -0.395404 0.00295939 DUDX -1153.63 -8.49646 14.4609 PRESSURE: 3647 -4348.45 -74.2581 -59.2133 -74.2581 -4329.81 6.69534 -59.2133 6.69534 -3948.28 GPRESSURE: 3647 -4344.88 -74.1839 -57.952 -74.3645 -4325.09 4.56718 -59.1748 6.256 -3945.02 ENERGY: 3647 2609.5038 3613.6053 5549.2745 8.9782 -91277.2484 2491.9872 0.0000 0.0000 0.0000 -77003.8994 0.0000 -77003.8994 -77003.8994 0.0000 -4208.8468 -4204.9977 329585.6008 -4208.8468 -4204.9977 LINE MINIMIZER BRACKET: DX 0.00064709 1.29418e-06 DU -0.395404 2.31795e-06 DUDX -1153.63 -8.49646 -6.20101 PRESSURE: 3648 -4348.45 -74.2579 -59.2129 -74.2579 -4329.81 6.69658 -59.2129 6.69658 -3948.28 GPRESSURE: 3648 -4344.88 -74.1825 -57.9531 -74.363 -4325.09 4.56851 -59.175 6.25735 -3945.02 ENERGY: 3648 2609.5039 3613.6030 5549.2744 8.9784 -91277.2442 2491.9851 0.0000 0.0000 0.0000 -77003.8994 0.0000 -77003.8994 -77003.8994 0.0000 -4208.8473 -4204.9961 329585.6008 -4208.8473 -4204.9961 LINE MINIMIZER REDUCING GRADIENT FROM 2737.07 TO 2.73707 PRESSURE: 3649 -4344.07 -74.698 -59.4409 -74.698 -4325.75 7.08164 -59.4409 7.08164 -3943.01 GPRESSURE: 3649 -4343.94 -74.9347 -57.5969 -75.2014 -4324.3 5.79053 -59.0001 7.46937 -3942.6 ENERGY: 3649 2608.9994 3614.5073 5549.2685 8.9091 -91279.5820 2492.8530 0.0000 0.0000 0.0000 -77005.0448 0.0000 -77005.0448 -77005.0448 0.0000 -4204.2765 -4203.6157 329585.6008 -4204.2765 -4203.6157 PRESSURE: 3650 -4340.32 -75.132 -59.6603 -75.132 -4322.29 7.50081 -59.6603 7.50081 -3938.42 GPRESSURE: 3650 -4343.05 -75.6587 -57.263 -76.0242 -4323.55 7.02331 -58.8393 8.68725 -3940.31 TIMING: 3650 CPU: 1438, 0.382724/step Wall: 1438, 0.382724/step, 0.0372092 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3650 2609.1322 3615.6266 5549.2756 8.8636 -91281.9455 2493.7786 0.0000 0.0000 0.0000 -77005.2689 0.0000 -77005.2689 -77005.2689 0.0000 -4200.3427 -4202.3034 329585.6008 -4200.3427 -4202.3034 PRESSURE: 3651 -4334.69 -76.0571 -60.0284 -76.0571 -4317.28 8.38646 -60.0284 8.38646 -3931.13 GPRESSURE: 3651 -4341.44 -77.1268 -56.5989 -77.6786 -4322.16 9.44916 -58.5285 11.092 -3935.99 ENERGY: 3651 2611.3134 3618.5101 5549.3281 8.8432 -91286.7397 2495.8096 0.0000 0.0000 0.0000 -77002.9353 0.0000 -77002.9353 -77002.9353 0.0000 -4194.3695 -4199.8633 329585.6008 -4194.3695 -4199.8633 LINE MINIMIZER BRACKET: DX 0.000583976 0.00116795 DU -0.224145 2.33358 DUDX -1152.06 435.957 3625.31 PRESSURE: 3652 -4341.25 -75.0181 -59.5775 -75.0181 -4323.12 7.40888 -59.5775 7.40888 -3939.54 GPRESSURE: 3652 -4343.28 -75.4701 -57.3246 -75.8076 -4323.72 6.71959 -58.8551 8.38741 -3940.87 ENERGY: 3652 2609.0346 3615.3080 5549.2724 8.8734 -91281.2950 2493.5268 0.0000 0.0000 0.0000 -77005.2798 0.0000 -77005.2798 -77005.2798 0.0000 -4201.3037 -4202.6229 329585.6008 -4201.3037 -4202.6229 LINE MINIMIZER BRACKET: DX 0.000428698 0.000155278 DU -0.23501 0.0108659 DUDX -1152.06 13.4445 435.957 PRESSURE: 3653 -4341.51 -74.9945 -59.5532 -74.9945 -4323.38 7.38007 -59.5532 7.38007 -3939.86 GPRESSURE: 3653 -4343.34 -75.4248 -57.3408 -75.7554 -4323.78 6.63067 -58.8582 8.30042 -3941.03 ENERGY: 3653 2609.0156 3615.2227 5549.2717 8.8764 -91281.1213 2493.4580 0.0000 0.0000 0.0000 -77005.2769 0.0000 -77005.2769 -77005.2769 0.0000 -4201.5835 -4202.7183 329585.6008 -4201.5835 -4202.7183 LINE MINIMIZER BRACKET: DX 4.28698e-05 0.000155278 DU -0.00290052 0.0108659 DUDX -103.163 13.4445 435.957 PRESSURE: 3654 -4341.27 -75.0143 -59.5756 -75.0143 -4323.15 7.40627 -59.5756 7.40627 -3939.56 GPRESSURE: 3654 -4343.28 -75.4641 -57.3267 -75.8009 -4323.72 6.71153 -58.8561 8.37908 -3940.88 ENERGY: 3654 2609.0326 3615.2994 5549.2724 8.8737 -91281.2753 2493.5199 0.0000 0.0000 0.0000 -77005.2774 0.0000 -77005.2774 -77005.2774 0.0000 -4201.3288 -4202.6297 329585.6008 -4201.3288 -4202.6297 LINE MINIMIZER BRACKET: DX 4.28698e-06 0.000155278 DU -0.00234889 0.0108659 DUDX 1.75048 13.4445 435.957 PRESSURE: 3655 -4341.25 -75.0181 -59.5775 -75.0181 -4323.12 7.40888 -59.5775 7.40888 -3939.54 GPRESSURE: 3655 -4343.28 -75.4701 -57.3246 -75.8076 -4323.72 6.71959 -58.8551 8.38741 -3940.87 ENERGY: 3655 2609.0346 3615.3080 5549.2724 8.8734 -91281.2950 2493.5268 0.0000 0.0000 0.0000 -77005.2798 0.0000 -77005.2798 -77005.2798 0.0000 -4201.3037 -4202.6229 329585.6008 -4201.3037 -4202.6229 LINE MINIMIZER REDUCING GRADIENT FROM 2584.62 TO 2.58462 PRESSURE: 3656 -4338.25 -75.2905 -58.6428 -75.2905 -4320.26 7.9452 -58.6428 7.9452 -3938.11 GPRESSURE: 3656 -4340.93 -75.6218 -56.8983 -75.8909 -4323.07 7.92191 -58.3675 9.30502 -3938.75 ENERGY: 3656 2608.4076 3616.0539 5549.2343 8.9012 -91283.4976 2494.5097 0.0000 0.0000 0.0000 -77006.3908 0.0000 -77006.3908 -77006.3908 0.0000 -4198.8729 -4200.9165 329585.6008 -4198.8729 -4200.9165 PRESSURE: 3657 -4335.88 -75.5505 -57.6127 -75.5505 -4318.04 8.47805 -57.6127 8.47805 -3937.31 GPRESSURE: 3657 -4338.65 -75.746 -56.3933 -75.946 -4322.49 9.10089 -57.8039 10.2004 -3936.72 ENERGY: 3657 2608.4518 3616.9786 5549.2049 8.9380 -91285.7369 2495.5448 0.0000 0.0000 0.0000 -77006.6188 0.0000 -77006.6188 -77006.6188 0.0000 -4197.0742 -4199.2900 329585.6008 -4197.0742 -4199.2900 PRESSURE: 3658 -4333.1 -76.1687 -55.5556 -76.1687 -4315.42 9.66545 -55.5556 9.66545 -3937.43 GPRESSURE: 3658 -4334.4 -76.0338 -55.4412 -76.1027 -4321.42 11.507 -56.7549 12.0206 -3932.81 ENERGY: 3658 2610.5587 3619.3647 5549.1720 9.0387 -91290.2794 2497.7766 0.0000 0.0000 0.0000 -77004.3689 0.0000 -77004.3689 -77004.3689 0.0000 -4195.3152 -4196.2079 329585.6008 -4195.3152 -4196.2079 LINE MINIMIZER BRACKET: DX 0.000594502 0.001189 DU -0.227987 2.24989 DUDX -1070.31 448.519 3502.13 PRESSURE: 3659 -4336.45 -75.4817 -57.9244 -75.4817 -4318.55 8.33743 -57.9244 8.33743 -3937.5 GPRESSURE: 3659 -4339.25 -75.7156 -56.5608 -75.9326 -4322.62 8.78916 -57.9883 9.96528 -3937.29 ENERGY: 3659 2608.3737 3616.7118 5549.2120 8.9272 -91285.1312 2495.2606 0.0000 0.0000 0.0000 -77006.6459 0.0000 -77006.6459 -77006.6459 0.0000 -4197.4987 -4199.7223 329585.6008 -4197.4987 -4199.7223 LINE MINIMIZER BRACKET: DX 0.000434261 0.000160241 DU -0.255176 0.0271886 DUDX -1070.31 38.5445 448.519 PRESSURE: 3660 -4336.62 -75.4566 -57.9837 -75.4566 -4318.73 8.29292 -57.9837 8.29292 -3937.53 GPRESSURE: 3660 -4339.42 -75.701 -56.5809 -75.9229 -4322.69 8.69797 -58.0127 9.89444 -3937.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 2608.3610 3616.6417 5549.2140 8.9244 -91284.9710 2495.1842 0.0000 0.0000 0.0000 -77006.6456 0.0000 -77006.6456 -77006.6456 0.0000 -4197.6257 -4199.8451 329585.6008 -4197.6257 -4199.8451 LINE MINIMIZER BRACKET: DX 4.34261e-05 0.000160241 DU -0.000297907 0.0271886 DUDX -72.4078 38.5445 448.519 PRESSURE: 3661 -4336.53 -75.4674 -57.9422 -75.4674 -4318.63 8.31279 -57.9422 8.31279 -3937.52 GPRESSURE: 3661 -4339.33 -75.7058 -56.5618 -75.9248 -4322.66 8.74438 -57.9915 9.92952 -3937.36 ENERGY: 3661 2608.3679 3616.6819 5549.2128 8.9260 -91285.0708 2495.2282 0.0000 0.0000 0.0000 -77006.6540 0.0000 -77006.6540 -77006.6540 0.0000 -4197.5611 -4199.7835 329585.6008 -4197.5611 -4199.7835 LINE MINIMIZER BRACKET: DX 2.49936e-05 1.84324e-05 DU -0.00834531 0.0080474 DUDX -72.4078 -8.57458 38.5445 PRESSURE: 3662 -4336.52 -75.4681 -57.9398 -75.4681 -4318.63 8.31442 -57.9398 8.31442 -3937.52 GPRESSURE: 3662 -4339.33 -75.7061 -56.5611 -75.925 -4322.66 8.74796 -57.9905 9.93226 -3937.35 ENERGY: 3662 2608.3685 3616.6849 5549.2127 8.9261 -91285.0779 2495.2314 0.0000 0.0000 0.0000 -77006.6543 0.0000 -77006.6543 -77006.6543 0.0000 -4197.5562 -4199.7787 329585.6008 -4197.5562 -4199.7787 LINE MINIMIZER BRACKET: DX 1.84324e-06 1.65892e-05 DU -0.000332597 0.00838 DUDX -8.57458 -3.86169 38.5445 PRESSURE: 3663 -4336.52 -75.4694 -57.9378 -75.4694 -4318.62 8.31407 -57.9378 8.31407 -3937.52 GPRESSURE: 3663 -4339.32 -75.707 -56.5605 -75.9255 -4322.65 8.74958 -57.9899 9.9328 -3937.35 ENERGY: 3663 2608.3690 3616.6876 5549.2127 8.9262 -91285.0842 2495.2343 0.0000 0.0000 0.0000 -77006.6545 0.0000 -77006.6545 -77006.6545 0.0000 -4197.5515 -4199.7742 329585.6008 -4197.5515 -4199.7742 LINE MINIMIZER BRACKET: DX 1.65892e-06 1.49303e-05 DU -0.000177833 0.00855783 DUDX -3.86169 0.376393 38.5445 LINE MINIMIZER REDUCING GRADIENT FROM 2425.07 TO 2.42507 PRESSURE: 3664 -4334.46 -76.098 -58.8362 -76.098 -4315.22 7.35738 -58.8362 7.35738 -3934.91 GPRESSURE: 3664 -4336.51 -76.123 -58.1375 -76.5826 -4319.29 7.81992 -59.3099 8.35836 -3934.78 ENERGY: 3664 2608.0106 3616.8351 5549.1877 8.9802 -91286.8157 2496.0189 0.0000 0.0000 0.0000 -77007.7832 0.0000 -77007.7832 -77007.7832 0.0000 -4194.8611 -4196.8584 329585.6008 -4194.8611 -4196.8584 PRESSURE: 3665 -4333.1 -76.7338 -59.7868 -76.7338 -4312.47 6.36091 -59.7868 6.36091 -3932.86 GPRESSURE: 3665 -4333.88 -76.5162 -59.7742 -77.2294 -4316.04 6.83361 -60.7016 6.71894 -3932.29 ENERGY: 3665 2608.1013 3617.1534 5549.1774 9.0572 -91288.6411 2496.8504 0.0000 0.0000 0.0000 -77008.3014 0.0000 -77008.3014 -77008.3014 0.0000 -4192.8094 -4194.0721 329585.6008 -4192.8094 -4194.0721 PRESSURE: 3666 -4331.94 -78.1512 -61.7091 -78.1512 -4308.68 4.45819 -61.7091 4.45819 -3930.27 GPRESSURE: 3666 -4328.66 -77.3752 -63.1214 -78.6005 -4309.6 4.88582 -63.5493 3.45238 -3927.44 ENERGY: 3666 2609.6326 3618.3022 5549.2015 9.2803 -91292.2972 2498.6580 0.0000 0.0000 0.0000 -77007.2226 0.0000 -77007.2226 -77007.2226 0.0000 -4190.2974 -4188.5677 329585.6008 -4190.2974 -4188.5677 LINE MINIMIZER BRACKET: DX 0.000607808 0.00121562 DU -0.518266 1.07884 DUDX -1296.64 -165.626 2108.71 PRESSURE: 3667 -4332.89 -76.8686 -59.9774 -76.8686 -4311.95 6.19739 -59.9774 6.19739 -3932.49 GPRESSURE: 3667 -4333.36 -76.5998 -60.1059 -77.3635 -4315.35 6.66843 -60.9824 6.42397 -3931.79 ENERGY: 3667 2608.1734 3617.2375 5549.1771 9.0753 -91288.9886 2497.0224 0.0000 0.0000 0.0000 -77008.3029 0.0000 -77008.3029 -77008.3029 0.0000 -4192.4420 -4193.4974 329585.6008 -4192.4420 -4193.4974 LINE MINIMIZER BRACKET: DX 0.000121562 0.00109405 DU -0.00141867 1.08026 DUDX -165.626 61.1649 2108.71 PRESSURE: 3668 -4332.96 -76.814 -59.8971 -76.814 -4312.14 6.24884 -59.8971 6.24884 -3932.62 GPRESSURE: 3668 -4333.57 -76.5662 -59.9662 -77.3094 -4315.62 6.72125 -60.8643 6.53122 -3931.97 ENERGY: 3668 2608.1410 3617.2014 5549.1771 9.0676 -91288.8268 2496.9500 0.0000 0.0000 0.0000 -77008.2898 0.0000 -77008.2898 -77008.2898 0.0000 -4192.5750 -4193.7198 329585.6008 -4192.5750 -4193.7198 LINE MINIMIZER BRACKET: DX 5.10418e-05 0.00109405 DU -0.0130815 1.08026 DUDX -34.1302 61.1649 2108.71 PRESSURE: 3669 -4332.89 -76.8618 -59.9674 -76.8618 -4311.97 6.20344 -59.9674 6.20344 -3932.5 GPRESSURE: 3669 -4333.38 -76.5951 -60.0901 -77.3568 -4315.37 6.67506 -60.9682 6.43571 -3931.8 ENERGY: 3669 2608.1700 3617.2338 5549.1771 9.0745 -91288.9706 2497.0152 0.0000 0.0000 0.0000 -77008.2999 0.0000 -77008.2999 -77008.2999 0.0000 -4192.4529 -4193.5175 329585.6008 -4192.4529 -4193.5175 LINE MINIMIZER BRACKET: DX 5.10418e-06 0.00109405 DU -0.00294366 1.08026 DUDX 51.6052 61.1649 2108.71 PRESSURE: 3670 -4332.89 -76.8686 -59.9774 -76.8686 -4311.95 6.19739 -59.9774 6.19739 -3932.49 GPRESSURE: 3670 -4333.36 -76.5998 -60.1059 -77.3635 -4315.35 6.66843 -60.9824 6.42397 -3931.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 2608.1734 3617.2375 5549.1771 9.0753 -91288.9886 2497.0224 0.0000 0.0000 0.0000 -77008.3029 0.0000 -77008.3029 -77008.3029 0.0000 -4192.4420 -4193.4974 329585.6008 -4192.4420 -4193.4974 LINE MINIMIZER REDUCING GRADIENT FROM 2449.91 TO 2.44991 PRESSURE: 3671 -4329.54 -77.1861 -61.4314 -77.1861 -4309.78 5.21574 -61.4314 5.21574 -3927.55 GPRESSURE: 3671 -4330.92 -77.1884 -62.0842 -77.8732 -4314.06 5.26636 -62.621 4.74388 -3929.31 ENERGY: 3671 2608.5825 3616.5396 5549.1658 9.1018 -91290.6973 2497.9103 0.0000 0.0000 0.0000 -77009.3973 0.0000 -77009.3973 -77009.3973 0.0000 -4188.9574 -4191.4310 329585.6008 -4188.9574 -4191.4310 PRESSURE: 3672 -4326.72 -77.4985 -62.8178 -77.4985 -4308.36 4.24614 -62.8178 4.24614 -3923.04 GPRESSURE: 3672 -4328.48 -77.7509 -64.0088 -78.3647 -4312.97 3.85929 -64.2137 3.06296 -3926.8 ENERGY: 3672 2609.5666 3616.0197 5549.1669 9.1459 -91292.4187 2498.8426 0.0000 0.0000 0.0000 -77009.6770 0.0000 -77009.6770 -77009.6770 0.0000 -4186.0432 -4189.4188 329585.6008 -4186.0432 -4189.4188 PRESSURE: 3673 -4322.77 -78.1876 -65.5439 -78.1876 -4307.06 2.3209 -65.5439 2.3209 -3915.73 GPRESSURE: 3673 -4323.72 -78.8945 -67.8723 -79.3604 -4310.68 1.01892 -67.3975 -0.350365 -3922.05 ENERGY: 3673 2613.2627 3615.5136 5549.2062 9.2871 -91295.8399 2500.8445 0.0000 0.0000 0.0000 -77007.7258 0.0000 -77007.7258 -77007.7258 0.0000 -4181.8539 -4185.4868 329585.6008 -4181.8539 -4185.4868 LINE MINIMIZER BRACKET: DX 0.000590322 0.00118064 DU -0.27967 1.95115 DUDX -1080.88 290.165 3043.3 PRESSURE: 3674 -4327.21 -77.4294 -62.5601 -77.4294 -4308.62 4.42328 -62.5601 4.42328 -3923.86 GPRESSURE: 3674 -4328.94 -77.6353 -63.6479 -78.2623 -4313.21 4.12023 -63.9131 3.37583 -3927.27 ENERGY: 3674 2609.3355 3616.1048 5549.1658 9.1362 -91292.0973 2498.6621 0.0000 0.0000 0.0000 -77009.6931 0.0000 -77009.6931 -77009.6931 0.0000 -4186.5603 -4189.8054 329585.6008 -4186.5603 -4189.8054 LINE MINIMIZER BRACKET: DX 0.00047821 0.000112113 DU -0.295787 0.0161173 DUDX -1080.88 29.629 290.165 PRESSURE: 3675 -4327.44 -77.4213 -62.442 -77.4213 -4308.74 4.50434 -62.442 4.50434 -3924.2 GPRESSURE: 3675 -4329.15 -77.6075 -63.4861 -78.2412 -4313.32 4.2367 -63.7787 3.51452 -3927.47 ENERGY: 3675 2609.2432 3616.1430 5549.1654 9.1322 -91291.9664 2498.5856 0.0000 0.0000 0.0000 -77009.6971 0.0000 -77009.6971 -77009.6971 0.0000 -4186.7944 -4189.9780 329585.6008 -4186.7944 -4189.9780 LINE MINIMIZER BRACKET: DX 0.000430389 4.7821e-05 DU -0.299785 0.0039978 DUDX -1080.88 -81.4934 29.629 PRESSURE: 3676 -4327.38 -77.4271 -62.4658 -77.4271 -4308.71 4.48703 -62.4658 4.48703 -3924.11 GPRESSURE: 3676 -4329.09 -77.6186 -63.5206 -78.2502 -4313.29 4.21016 -63.8063 3.48356 -3927.41 ENERGY: 3676 2609.2656 3616.1335 5549.1655 9.1332 -91291.9964 2498.6044 0.0000 0.0000 0.0000 -77009.6942 0.0000 -77009.6942 -77009.6942 0.0000 -4186.7334 -4189.9325 329585.6008 -4186.7334 -4189.9325 LINE MINIMIZER BRACKET: DX 0.000430389 1.18027e-05 DU -0.299785 0.0028764 DUDX -1080.88 -81.4934 -54.052 PRESSURE: 3677 -4327.44 -77.4213 -62.442 -77.4213 -4308.74 4.50434 -62.442 4.50434 -3924.2 GPRESSURE: 3677 -4329.15 -77.6075 -63.4861 -78.2412 -4313.32 4.2367 -63.7787 3.51452 -3927.47 ENERGY: 3677 2609.2432 3616.1430 5549.1654 9.1322 -91291.9664 2498.5856 0.0000 0.0000 0.0000 -77009.6971 0.0000 -77009.6971 -77009.6971 0.0000 -4186.7944 -4189.9780 329585.6008 -4186.7944 -4189.9780 LINE MINIMIZER REDUCING GRADIENT FROM 2707.8 TO 2.7078 PRESSURE: 3678 -4328.8 -76.2024 -59.957 -76.2024 -4309.14 5.83349 -59.957 5.83349 -3925.81 GPRESSURE: 3678 -4331.46 -76.8737 -61.1645 -76.6551 -4313.46 5.78271 -60.9166 4.96895 -3928.77 ENERGY: 3678 2609.4045 3615.1329 5549.1386 9.1073 -91293.2281 2499.6448 0.0000 0.0000 0.0000 -77010.7999 0.0000 -77010.7999 -77010.7999 0.0000 -4187.9168 -4191.2288 329585.6008 -4187.9168 -4191.2288 PRESSURE: 3679 -4330.76 -74.9466 -57.39 -74.9466 -4310.12 7.12622 -57.39 7.12622 -3928.05 GPRESSURE: 3679 -4333.8 -76.0882 -58.7753 -75.0259 -4313.61 7.28326 -57.9805 6.37384 -3930.22 ENERGY: 3679 2610.2178 3614.3412 5549.1232 9.0955 -91294.5008 2500.7482 0.0000 0.0000 0.0000 -77010.9749 0.0000 -77010.9749 -77010.9749 0.0000 -4189.6441 -4192.5454 329585.6008 -4189.6441 -4192.5454 PRESSURE: 3680 -4336.53 -72.5857 -52.4618 -72.5857 -4313.91 9.69282 -52.4618 9.69282 -3934.07 GPRESSURE: 3680 -4338.71 -74.6344 -54.2481 -71.8827 -4314.01 10.2357 -52.3679 9.11228 -3933.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 2613.8057 3613.4130 5549.1270 9.1119 -91297.0171 2503.0912 0.0000 0.0000 0.0000 -77008.4683 0.0000 -77008.4683 -77008.4683 0.0000 -4194.8386 -4195.2832 329585.6008 -4194.8386 -4195.2832 LINE MINIMIZER BRACKET: DX 0.000572238 0.00114448 DU -0.175057 2.5066 DUDX -1104.59 503.769 3738.15 PRESSURE: 3681 -4330.08 -75.3374 -58.1989 -75.3374 -4309.76 6.72759 -58.1989 6.72759 -3927.36 GPRESSURE: 3681 -4333.06 -76.3348 -59.5263 -75.5335 -4313.57 6.82037 -58.9031 5.94322 -3929.83 ENERGY: 3681 2609.8949 3614.5641 5549.1268 9.0977 -91294.1232 2500.4002 0.0000 0.0000 0.0000 -77011.0395 0.0000 -77011.0395 -77011.0395 0.0000 -4189.0648 -4192.1522 329585.6008 -4189.0648 -4192.1522 LINE MINIMIZER BRACKET: DX 0.000394221 0.000178017 DU -0.239667 0.06461 DUDX -1104.59 2.90066 503.769 PRESSURE: 3682 -4329.97 -75.4184 -58.3668 -75.4184 -4309.7 6.63445 -58.3668 6.63445 -3927.2 GPRESSURE: 3682 -4332.92 -76.3838 -59.682 -75.6412 -4313.57 6.71292 -59.0958 5.84183 -3929.73 ENERGY: 3682 2609.8319 3614.6163 5549.1277 9.0984 -91294.0486 2500.3237 0.0000 0.0000 0.0000 -77011.0506 0.0000 -77011.0506 -77011.0506 0.0000 -4188.9549 -4192.0754 329585.6008 -4188.9549 -4192.0754 LINE MINIMIZER BRACKET: DX 0.000354799 3.94221e-05 DU -0.250694 0.011027 DUDX -1104.59 -107.978 2.90066 PRESSURE: 3683 -4329.99 -75.4094 -58.3362 -75.4094 -4309.7 6.64904 -58.3362 6.64904 -3927.23 GPRESSURE: 3683 -4332.95 -76.3795 -59.6535 -75.6288 -4313.56 6.72924 -59.0618 5.85744 -3929.75 ENERGY: 3683 2609.8405 3614.6089 5549.1276 9.0983 -91294.0586 2500.3343 0.0000 0.0000 0.0000 -77011.0489 0.0000 -77011.0489 -77011.0489 0.0000 -4188.9696 -4192.0854 329585.6008 -4188.9696 -4192.0854 LINE MINIMIZER BRACKET: DX 0.000354799 5.48978e-06 DU -0.250694 0.00161383 DUDX -1104.59 -107.978 -92.5173 PRESSURE: 3684 -4329.97 -75.4184 -58.3668 -75.4184 -4309.7 6.63445 -58.3668 6.63445 -3927.2 GPRESSURE: 3684 -4332.92 -76.3838 -59.682 -75.6412 -4313.57 6.71292 -59.0958 5.84183 -3929.73 ENERGY: 3684 2609.8319 3614.6163 5549.1277 9.0984 -91294.0486 2500.3237 0.0000 0.0000 0.0000 -77011.0506 0.0000 -77011.0506 -77011.0506 0.0000 -4188.9549 -4192.0754 329585.6008 -4188.9549 -4192.0754 LINE MINIMIZER REDUCING GRADIENT FROM 2370.21 TO 2.37021 PRESSURE: 3685 -4333.04 -75.2356 -59.9738 -75.2356 -4310.33 7.19269 -59.9738 7.19269 -3927.12 GPRESSURE: 3685 -4333.92 -76.099 -61.3855 -74.9193 -4311.16 8.20214 -60.1494 7.30384 -3928.49 ENERGY: 3685 2609.9508 3613.5549 5549.0882 9.0340 -91295.0475 2501.3335 0.0000 0.0000 0.0000 -77012.0861 0.0000 -77012.0861 -77012.0861 0.0000 -4190.1613 -4191.1893 329585.6008 -4190.1613 -4191.1893 PRESSURE: 3686 -4336.66 -75.0159 -61.6622 -75.0159 -4311.62 7.70562 -61.6622 7.70562 -3927.58 GPRESSURE: 3686 -4334.98 -75.7682 -63.1788 -74.152 -4308.89 9.64416 -61.2978 8.71097 -3927.34 ENERGY: 3686 2610.5157 3612.6625 5549.0629 8.9893 -91296.1150 2502.3834 0.0000 0.0000 0.0000 -77012.5013 0.0000 -77012.5013 -77012.5013 0.0000 -4191.9518 -4190.4041 329585.6008 -4191.9518 -4190.4041 PRESSURE: 3687 -4345.53 -74.6887 -64.9043 -74.6887 -4315.77 8.83974 -64.9043 8.83974 -3929.99 GPRESSURE: 3687 -4337.25 -75.193 -66.6522 -72.7153 -4304.4 12.6142 -63.4799 11.5787 -3925.2 ENERGY: 3687 2612.9861 3611.3849 5549.0546 8.9589 -91298.2936 2504.6065 0.0000 0.0000 0.0000 -77011.3027 0.0000 -77011.3027 -77011.3027 0.0000 -4197.0940 -4188.9502 329585.6008 -4197.0940 -4188.9502 LINE MINIMIZER BRACKET: DX 0.000607472 0.00121494 DU -0.415115 1.1986 DUDX -1263.77 -154.978 2072.32 PRESSURE: 3688 -4337.43 -74.9848 -61.9684 -74.9848 -4311.93 7.79603 -61.9684 7.79603 -3927.69 GPRESSURE: 3688 -4335.17 -75.7124 -63.5086 -74.0095 -4308.43 9.91921 -61.4976 8.97662 -3927.09 ENERGY: 3688 2610.6822 3612.5044 5549.0596 8.9827 -91296.3113 2502.5982 0.0000 0.0000 0.0000 -77012.4843 0.0000 -77012.4843 -77012.4843 0.0000 -4192.3502 -4190.2296 329585.6008 -4192.3502 -4190.2296 LINE MINIMIZER BRACKET: DX 0.000607472 0.000121494 DU -0.415115 0.0169496 DUDX -1263.77 -154.978 67.0977 PRESSURE: 3689 -4336.85 -75.0119 -61.7477 -75.0119 -4311.71 7.72983 -61.7477 7.72983 -3927.61 GPRESSURE: 3689 -4335.02 -75.7578 -63.2697 -74.1189 -4308.79 9.717 -61.3553 8.78085 -3927.28 ENERGY: 3689 2610.5578 3612.6203 5549.0620 8.9874 -91296.1697 2502.4397 0.0000 0.0000 0.0000 -77012.5025 0.0000 -77012.5025 -77012.5025 0.0000 -4192.0583 -4190.3617 329585.6008 -4192.0583 -4190.3617 LINE MINIMIZER BRACKET: DX 3.1969e-05 8.95253e-05 DU -0.00125684 0.0182064 DUDX -154.978 -96.5366 67.0977 PRESSURE: 3690 -4336.96 -75.0082 -61.7833 -75.0082 -4311.75 7.74007 -61.7833 7.74007 -3927.64 GPRESSURE: 3690 -4335.06 -75.7517 -63.3079 -74.1021 -4308.73 9.74817 -61.3781 8.81179 -3927.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 2610.5771 3612.6014 5549.0616 8.9866 -91296.2006 2502.4652 0.0000 0.0000 0.0000 -77012.5087 0.0000 -77012.5087 -77012.5087 0.0000 -4192.1140 -4190.3497 329585.6008 -4192.1140 -4190.3497 LINE MINIMIZER BRACKET: DX 1.44088e-05 7.51165e-05 DU -0.00620209 0.0244085 DUDX -96.5366 -70.1964 67.0977 PRESSURE: 3691 -4336.99 -75.0041 -61.8008 -75.0041 -4311.76 7.74352 -61.8008 7.74352 -3927.64 GPRESSURE: 3691 -4335.05 -75.746 -63.3264 -74.0915 -4308.69 9.76325 -61.389 8.8262 -3927.24 ENERGY: 3691 2610.5873 3612.5915 5549.0614 8.9862 -91296.2050 2502.4784 0.0000 0.0000 0.0000 -77012.5001 0.0000 -77012.5001 -77012.5001 0.0000 -4192.1295 -4190.3301 329585.6008 -4192.1295 -4190.3301 LINE MINIMIZER BRACKET: DX 1.44088e-05 7.51165e-06 DU -0.00620209 0.00863858 DUDX -96.5366 -70.1964 -56.4648 PRESSURE: 3692 -4336.96 -75.0082 -61.7833 -75.0082 -4311.75 7.74007 -61.7833 7.74007 -3927.64 GPRESSURE: 3692 -4335.06 -75.7517 -63.3079 -74.1021 -4308.73 9.74817 -61.3781 8.81179 -3927.26 ENERGY: 3692 2610.5771 3612.6014 5549.0616 8.9866 -91296.2006 2502.4652 0.0000 0.0000 0.0000 -77012.5087 0.0000 -77012.5087 -77012.5087 0.0000 -4192.1140 -4190.3497 329585.6008 -4192.1140 -4190.3497 LINE MINIMIZER REDUCING GRADIENT FROM 2436.91 TO 2.43691 PRESSURE: 3693 -4338.26 -75.1362 -62.132 -75.1362 -4315.79 5.95245 -62.132 5.95245 -3926.46 GPRESSURE: 3693 -4331.97 -75.9217 -64.1803 -74.7924 -4309.6 8.10091 -61.6065 7.61456 -3924.38 ENERGY: 3693 2610.8742 3611.9931 5549.0269 8.9626 -91298.0625 2503.6091 0.0000 0.0000 0.0000 -77013.5966 0.0000 -77013.5966 -77013.5966 0.0000 -4193.5049 -4188.6517 329585.6008 -4193.5049 -4188.6517 PRESSURE: 3694 -4339.99 -75.3111 -62.4877 -75.3111 -4320.37 4.17801 -62.4877 4.17801 -3925.76 GPRESSURE: 3694 -4328.81 -76.1381 -65.071 -75.5424 -4310.47 6.45166 -61.8496 6.41222 -3921.52 ENERGY: 3694 2611.6603 3611.5498 5549.0001 8.9491 -91299.8859 2504.7947 0.0000 0.0000 0.0000 -77013.9320 0.0000 -77013.9320 -77013.9320 0.0000 -4195.3752 -4186.9308 329585.6008 -4195.3752 -4186.9308 PRESSURE: 3695 -4344.97 -75.5124 -63.0823 -75.5124 -4331.46 0.553549 -63.0823 0.553549 -3926.04 GPRESSURE: 3695 -4322.49 -76.4485 -66.7867 -76.8952 -4312.53 3.04612 -62.2475 3.86869 -3916.06 ENERGY: 3695 2614.7012 3611.1580 5548.9705 8.9531 -91303.6484 2507.2945 0.0000 0.0000 0.0000 -77012.5712 0.0000 -77012.5712 -77012.5712 0.0000 -4200.8251 -4183.6921 329585.6008 -4200.8251 -4183.6921 LINE MINIMIZER BRACKET: DX 0.000587778 0.00117556 DU -0.335394 1.36086 DUDX -1250.83 -62.3652 2325.55 PRESSURE: 3696 -4340.39 -75.3268 -62.5362 -75.3268 -4321.41 3.80643 -62.5362 3.80643 -3925.74 GPRESSURE: 3696 -4328.17 -76.1642 -65.2291 -75.6727 -4310.7 6.10394 -61.8761 6.15293 -3921 ENERGY: 3696 2611.8762 3611.4809 5548.9957 8.9476 -91300.2787 2505.0369 0.0000 0.0000 0.0000 -77013.9415 0.0000 -77013.9415 -77013.9415 0.0000 -4195.8453 -4186.6225 329585.6008 -4195.8453 -4186.6225 LINE MINIMIZER BRACKET: DX 0.000117556 0.001058 DU -0.00945774 1.37032 DUDX -62.3652 175.586 2325.55 PRESSURE: 3697 -4340.25 -75.3179 -62.5229 -75.3179 -4321.03 3.92349 -62.5229 3.92349 -3925.74 GPRESSURE: 3697 -4328.38 -76.1518 -65.1776 -75.6243 -4310.6 6.21157 -61.8709 6.23208 -3921.18 ENERGY: 3697 2611.7999 3611.5038 5548.9972 8.9480 -91300.1383 2504.9536 0.0000 0.0000 0.0000 -77013.9358 0.0000 -77013.9358 -77013.9358 0.0000 -4195.6751 -4186.7212 329585.6008 -4195.6751 -4186.7212 LINE MINIMIZER BRACKET: DX 4.03085e-05 0.001058 DU -0.00571821 1.37032 DUDX 93.9568 175.586 2325.55 PRESSURE: 3698 -4340.39 -75.3268 -62.5362 -75.3268 -4321.41 3.80643 -62.5362 3.80643 -3925.74 GPRESSURE: 3698 -4328.17 -76.1642 -65.2291 -75.6727 -4310.7 6.10394 -61.8761 6.15293 -3921 ENERGY: 3698 2611.8762 3611.4809 5548.9957 8.9476 -91300.2787 2505.0369 0.0000 0.0000 0.0000 -77013.9415 0.0000 -77013.9415 -77013.9415 0.0000 -4195.8453 -4186.6225 329585.6008 -4195.8453 -4186.6225 LINE MINIMIZER REDUCING GRADIENT FROM 2860.57 TO 2.86057 PRESSURE: 3699 -4340.65 -73.9313 -62.2373 -73.9313 -4324.34 3.73048 -62.2373 3.73048 -3935.49 GPRESSURE: 3699 -4326.82 -75.4046 -65.2208 -75.0459 -4312.13 5.45372 -61.0669 5.99345 -3926.83 ENERGY: 3699 2611.9289 3611.6178 5548.9493 8.9685 -91302.8549 2506.4157 0.0000 0.0000 0.0000 -77014.9747 0.0000 -77014.9747 -77014.9747 0.0000 -4200.1614 -4188.5914 329585.6008 -4200.1614 -4188.5914 PRESSURE: 3700 -4341.58 -72.5778 -61.8613 -72.5778 -4327.98 3.70625 -61.8613 3.70625 -3945.88 GPRESSURE: 3700 -4325.5 -74.6841 -65.1469 -74.4605 -4313.58 4.84949 -60.1974 5.86345 -3932.69 TIMING: 3700 CPU: 1457.11, 0.382211/step Wall: 1457.11, 0.382211/step, 0.0318509 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700 2612.5607 3611.9462 5548.9128 9.0022 -91305.4262 2507.8509 0.0000 0.0000 0.0000 -77015.1533 0.0000 -77015.1533 -77015.1533 0.0000 -4205.1445 -4190.5891 329585.6008 -4205.1445 -4190.5891 PRESSURE: 3701 -4345.53 -69.8446 -61.1411 -69.8446 -4337.23 3.69552 -61.1411 3.69552 -3968.87 GPRESSURE: 3701 -4323.03 -73.2016 -65.0758 -73.2628 -4316.43 3.63488 -58.5333 5.57139 -3944.83 ENERGY: 3701 2615.5689 3613.1773 5548.8697 9.1086 -91310.6410 2510.8969 0.0000 0.0000 0.0000 -77013.0195 0.0000 -77013.0195 -77013.0195 0.0000 -4217.2116 -4194.7658 329585.6008 -4217.2116 -4194.7658 LINE MINIMIZER BRACKET: DX 0.000511287 0.00102257 DU -0.178558 2.13378 DUDX -1239.66 387.8 3669.77 PRESSURE: 3702 -4341.26 -72.9426 -61.9274 -72.9426 -4326.95 3.70712 -61.9274 3.70712 -3943.08 GPRESSURE: 3702 -4325.83 -74.8832 -65.1307 -74.622 -4313.19 5.00531 -60.3918 5.89498 -3931.14 ENERGY: 3702 2612.3383 3611.8413 5548.9215 8.9921 -91304.7450 2507.4677 0.0000 0.0000 0.0000 -77015.1842 0.0000 -77015.1842 -77015.1842 0.0000 -4203.7629 -4190.0538 329585.6008 -4203.7629 -4190.0538 LINE MINIMIZER BRACKET: DX 0.000376776 0.00013451 DU -0.209451 0.030893 DUDX -1239.66 -41.1238 387.8 PRESSURE: 3703 -4341.28 -72.907 -61.9164 -72.907 -4327.05 3.70774 -61.9164 3.70774 -3943.35 GPRESSURE: 3703 -4325.79 -74.8643 -65.1279 -74.6071 -4313.23 4.99004 -60.3678 5.89273 -3931.28 ENERGY: 3703 2612.3587 3611.8512 5548.9206 8.9931 -91304.8074 2507.5059 0.0000 0.0000 0.0000 -77015.1780 0.0000 -77015.1780 -77015.1780 0.0000 -4203.8922 -4190.0999 329585.6008 -4203.8922 -4190.0999 LINE MINIMIZER BRACKET: DX 0.000376776 1.3451e-05 DU -0.209451 0.00623594 DUDX -1239.66 -41.1238 1.76492 LINE MINIMIZER REDUCING GRADIENT FROM 2497.65 TO 2.49765 PRESSURE: 3704 -4337.98 -74.6165 -62.4399 -74.6165 -4322.5 4.7343 -62.4399 4.7343 -3938.87 GPRESSURE: 3704 -4327.04 -76.2756 -65.4798 -76.0255 -4311.93 5.26104 -60.4181 6.27182 -3928.61 ENERGY: 3704 2611.9046 3612.3525 5548.8963 9.0136 -91306.9383 2508.6206 0.0000 0.0000 0.0000 -77016.1508 0.0000 -77016.1508 -77016.1508 0.0000 -4199.7814 -4189.1934 329585.6008 -4199.7814 -4189.1934 PRESSURE: 3705 -4335.21 -76.3125 -62.9036 -76.3125 -4318.58 5.78318 -62.9036 5.78318 -3934.98 GPRESSURE: 3705 -4328.3 -77.6778 -65.7906 -77.4352 -4310.69 5.55331 -60.4241 6.66859 -3926.02 ENERGY: 3705 2612.0181 3613.0298 5548.8852 9.0550 -91309.0860 2509.7823 0.0000 0.0000 0.0000 -77016.3157 0.0000 -77016.3157 -77016.3157 0.0000 -4196.2557 -4188.3342 329585.6008 -4196.2557 -4188.3342 PRESSURE: 3706 -4331.67 -79.7001 -63.9229 -79.7001 -4312.72 7.83542 -63.9229 7.83542 -3928.91 GPRESSURE: 3706 -4331.2 -80.4903 -66.5386 -80.2647 -4308.49 6.06897 -60.5615 7.38201 -3921 ENERGY: 3706 2613.9494 3614.9124 5548.9028 9.2000 -91313.5506 2512.2510 0.0000 0.0000 0.0000 -77014.3350 0.0000 -77014.3350 -77014.3350 0.0000 -4191.0995 -4186.8977 329585.6008 -4191.0995 -4186.8977 LINE MINIMIZER BRACKET: DX 0.000565608 0.00113122 DU -0.164893 1.98062 DUDX -1066.84 366.469 3245.38 PRESSURE: 3707 -4335.92 -75.8398 -62.7766 -75.8398 -4319.58 5.48019 -62.7766 5.48019 -3936.01 GPRESSURE: 3707 -4327.94 -77.2865 -65.7037 -77.0413 -4311 5.46198 -60.4233 6.5471 -3926.74 ENERGY: 3707 2611.9294 3612.8235 5548.8870 9.0414 -91308.4776 2509.4540 0.0000 0.0000 0.0000 -77016.3423 0.0000 -77016.3423 -77016.3423 0.0000 -4197.1685 -4188.5591 329585.6008 -4197.1685 -4188.5591 LINE MINIMIZER BRACKET: DX 0.000408102 0.000157506 DU -0.191552 0.0266589 DUDX -1066.84 -32.9809 366.469 PRESSURE: 3708 -4335.85 -75.8875 -62.7901 -75.8875 -4319.48 5.5094 -62.7901 5.5094 -3935.91 GPRESSURE: 3708 -4327.98 -77.326 -65.7131 -77.0809 -4310.97 5.47011 -60.4247 6.55841 -3926.68 ENERGY: 3708 2611.9363 3612.8435 5548.8867 9.0427 -91308.5451 2509.4867 0.0000 0.0000 0.0000 -77016.3492 0.0000 -77016.3492 -77016.3492 0.0000 -4197.0830 -4188.5445 329585.6008 -4197.0830 -4188.5445 LINE MINIMIZER BRACKET: DX 1.57506e-05 0.000141755 DU -0.00685069 0.0335096 DUDX -32.9809 6.96592 366.469 PRESSURE: 3709 -4335.86 -75.8819 -62.7896 -75.8819 -4319.49 5.50681 -62.7896 5.50681 -3935.93 GPRESSURE: 3709 -4327.98 -77.3213 -65.7131 -77.0759 -4310.98 5.46967 -60.4255 6.55754 -3926.69 ENERGY: 3709 2611.9356 3612.8415 5548.8868 9.0425 -91308.5405 2509.4834 0.0000 0.0000 0.0000 -77016.3507 0.0000 -77016.3507 -77016.3507 0.0000 -4197.0942 -4188.5486 329585.6008 -4197.0942 -4188.5486 LINE MINIMIZER BRACKET: DX 1.41755e-05 1.57506e-06 DU -0.00837005 0.00151935 DUDX -32.9809 2.96282 6.96592 PRESSURE: 3710 -4335.87 -75.8781 -62.7886 -75.8781 -4319.5 5.50385 -62.7886 5.50385 -3935.94 GPRESSURE: 3710 -4327.98 -77.3182 -65.7125 -77.073 -4310.98 5.46857 -60.4256 6.55621 -3926.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 2611.9350 3612.8397 5548.8868 9.0424 -91308.5355 2509.4805 0.0000 0.0000 0.0000 -77016.3511 0.0000 -77016.3511 -77016.3511 0.0000 -4197.1030 -4188.5511 329585.6008 -4197.1030 -4188.5511 LINE MINIMIZER BRACKET: DX 1.2758e-05 1.41755e-06 DU -0.00878918 0.000419137 DUDX -32.9809 -0.632962 2.96282 LINE MINIMIZER REDUCING GRADIENT FROM 2056.49 TO 2.05649 PRESSURE: 3711 -4330.58 -77.4824 -62.5598 -77.4824 -4312.52 5.25347 -62.5598 5.25347 -3926.83 GPRESSURE: 3711 -4327.65 -77.7853 -65.3753 -77.8249 -4308.94 4.63149 -60.7749 5.85914 -3922.13 ENERGY: 3711 2610.8281 3613.7939 5548.9235 9.0318 -91310.3633 2510.5251 0.0000 0.0000 0.0000 -77017.2609 0.0000 -77017.2609 -77017.2609 0.0000 -4189.9758 -4186.2385 329585.6008 -4189.9758 -4186.2385 PRESSURE: 3712 -4325.84 -79.1159 -62.3105 -79.1159 -4306.01 4.93092 -62.3105 4.93092 -3918.33 GPRESSURE: 3712 -4327.46 -78.2857 -65.0203 -78.61 -4306.92 3.72192 -61.1162 5.08641 -3917.75 ENERGY: 3712 2610.1974 3614.9059 5548.9684 9.0316 -91312.2603 2511.6057 0.0000 0.0000 0.0000 -77017.5513 0.0000 -77017.5513 -77017.5513 0.0000 -4183.3931 -4184.0433 329585.6008 -4183.3931 -4184.0433 PRESSURE: 3713 -4317.74 -82.3326 -61.7343 -82.3326 -4294.55 4.35883 -61.7343 4.35883 -3902.52 GPRESSURE: 3713 -4327.19 -79.2674 -64.2755 -80.1478 -4303.09 1.97159 -61.7458 3.59402 -3908.96 ENERGY: 3713 2610.3627 3617.6046 5549.0828 9.0622 -91316.0402 2513.8784 0.0000 0.0000 0.0000 -77016.0495 0.0000 -77016.0495 -77016.0495 0.0000 -4171.5995 -4179.7453 329585.6008 -4171.5995 -4179.7453 LINE MINIMIZER BRACKET: DX 0.000614296 0.00122859 DU -0.290357 1.50173 DUDX -955.614 146.652 2356.99 PRESSURE: 3714 -4326.38 -78.9084 -62.3502 -78.9084 -4306.75 4.96137 -62.3502 4.96137 -3919.31 GPRESSURE: 3714 -4327.48 -78.2118 -65.0717 -78.5023 -4307.15 3.81987 -61.0867 5.17013 -3918.27 ENERGY: 3714 2610.2473 3614.7660 5548.9627 9.0310 -91312.0365 2511.4759 0.0000 0.0000 0.0000 -77017.5536 0.0000 -77017.5536 -77017.5536 0.0000 -4184.1492 -4184.3020 329585.6008 -4184.1492 -4184.3020 LINE MINIMIZER BRACKET: DX 0.000541565 7.27313e-05 DU -0.292722 0.00236506 DUDX -955.614 16.131 146.652 PRESSURE: 3715 -4326.75 -78.766 -62.3787 -78.766 -4307.28 4.97751 -62.3787 4.97751 -3920.02 GPRESSURE: 3715 -4327.46 -78.1688 -65.1086 -78.4339 -4307.3 3.88846 -61.0625 5.2266 -3918.63 ENERGY: 3715 2610.2887 3614.6633 5548.9584 9.0307 -91311.8426 2511.3795 0.0000 0.0000 0.0000 -77017.5219 0.0000 -77017.5219 -77017.5219 0.0000 -4184.6845 -4184.4633 329585.6008 -4184.6845 -4184.4633 LINE MINIMIZER BRACKET: DX 5.41565e-05 7.27313e-05 DU -0.0317369 0.00236506 DUDX -81.1161 16.131 146.652 PRESSURE: 3716 -4326.43 -78.8949 -62.3522 -78.8949 -4306.8 4.95659 -62.3522 4.95659 -3919.38 GPRESSURE: 3716 -4327.49 -78.2085 -65.0742 -78.4964 -4307.16 3.82077 -61.0836 5.16957 -3918.3 ENERGY: 3716 2610.2512 3614.7557 5548.9622 9.0310 -91312.0167 2511.4662 0.0000 0.0000 0.0000 -77017.5503 0.0000 -77017.5503 -77017.5503 0.0000 -4184.2022 -4184.3177 329585.6008 -4184.2022 -4184.3177 LINE MINIMIZER BRACKET: DX 5.41565e-06 7.27313e-05 DU -0.0033391 0.00236506 DUDX 6.41288 16.131 146.652 PRESSURE: 3717 -4326.38 -78.9084 -62.3502 -78.9084 -4306.75 4.96137 -62.3502 4.96137 -3919.31 GPRESSURE: 3717 -4327.48 -78.2118 -65.0717 -78.5023 -4307.15 3.81987 -61.0867 5.17013 -3918.27 ENERGY: 3717 2610.2473 3614.7660 5548.9627 9.0310 -91312.0365 2511.4759 0.0000 0.0000 0.0000 -77017.5536 0.0000 -77017.5536 -77017.5536 0.0000 -4184.1492 -4184.3020 329585.6008 -4184.1492 -4184.3020 LINE MINIMIZER REDUCING GRADIENT FROM 2580.27 TO 2.58027 PRESSURE: 3718 -4321.12 -78.6021 -64.0407 -78.6021 -4300.36 6.53853 -64.0407 6.53853 -3920.24 GPRESSURE: 3718 -4325.08 -77.1276 -66.3263 -77.523 -4303.71 5.3658 -62.8801 6.63717 -3920.35 ENERGY: 3718 2609.3665 3616.1723 5549.0022 8.9956 -91314.8943 2512.7952 0.0000 0.0000 0.0000 -77018.5625 0.0000 -77018.5625 -77018.5625 0.0000 -4180.5753 -4183.0457 329585.6008 -4180.5753 -4183.0457 PRESSURE: 3719 -4316.39 -78.2483 -65.7242 -78.2483 -4294.6 8.03514 -65.7242 8.03514 -3921.84 GPRESSURE: 3719 -4322.68 -76.0027 -67.5803 -76.501 -4300.35 6.82038 -64.675 8.01707 -3922.59 ENERGY: 3719 2608.9979 3617.7719 5549.0505 8.9708 -91317.7916 2514.1589 0.0000 0.0000 0.0000 -77018.8415 0.0000 -77018.8415 -77018.8415 0.0000 -4177.6109 -4181.8738 329585.6008 -4177.6109 -4181.8738 PRESSURE: 3720 -4308.76 -77.5411 -69.0706 -77.5411 -4284.73 11.1226 -69.0706 11.1226 -3926.8 GPRESSURE: 3720 -4318.15 -73.7702 -70.1018 -74.4738 -4293.61 9.81239 -68.2803 10.8317 -3927.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 2609.8014 3621.5511 5549.1737 8.9535 -91323.6359 2517.0239 0.0000 0.0000 0.0000 -77017.1324 0.0000 -77017.1324 -77017.1324 0.0000 -4173.4295 -4179.6958 329585.6008 -4173.4295 -4179.6958 LINE MINIMIZER BRACKET: DX 0.000539381 0.00107876 DU -0.279016 1.70912 DUDX -1183.95 216.682 3035.63 PRESSURE: 3721 -4317.07 -78.296 -65.4712 -78.296 -4295.39 7.81053 -65.4712 7.81053 -3921.58 GPRESSURE: 3721 -4323.04 -76.1631 -67.3915 -76.6465 -4300.82 6.60172 -64.4026 7.81104 -3922.28 ENERGY: 3721 2609.0201 3617.5236 5549.0428 8.9738 -91317.3640 2513.9548 0.0000 0.0000 0.0000 -77018.8489 0.0000 -77018.8489 -77018.8489 0.0000 -4178.0132 -4182.0448 329585.6008 -4178.0132 -4182.0448 LINE MINIMIZER BRACKET: DX 0.000459763 7.96176e-05 DU -0.286439 0.00742264 DUDX -1183.95 9.64334 216.682 PRESSURE: 3722 -4317.48 -78.3318 -65.3429 -78.3318 -4295.87 7.67856 -65.3429 7.67856 -3921.44 GPRESSURE: 3722 -4323.27 -76.2651 -67.299 -76.7374 -4301.1 6.47502 -64.2633 7.68938 -3922.09 ENERGY: 3722 2609.0380 3617.3822 5549.0385 8.9757 -91317.1249 2513.8373 0.0000 0.0000 0.0000 -77018.8533 0.0000 -77018.8533 -77018.8533 0.0000 -4178.2602 -4182.1523 329585.6008 -4178.2602 -4182.1523 LINE MINIMIZER BRACKET: DX 0.000413787 4.59763e-05 DU -0.290833 0.00439423 DUDX -1183.95 -109.816 9.64334 PRESSURE: 3723 -4317.38 -78.3186 -65.3769 -78.3186 -4295.73 7.71723 -65.3769 7.71723 -3921.48 GPRESSURE: 3723 -4323.22 -76.2344 -67.3234 -76.7095 -4301.02 6.51222 -64.3002 7.72492 -3922.14 ENERGY: 3723 2609.0328 3617.4199 5549.0396 8.9752 -91317.1926 2513.8687 0.0000 0.0000 0.0000 -77018.8564 0.0000 -77018.8564 -77018.8564 0.0000 -4178.1981 -4182.1279 329585.6008 -4178.1981 -4182.1279 LINE MINIMIZER BRACKET: DX 1.2291e-05 3.36854e-05 DU -0.00311654 0.00751077 DUDX -109.816 -77.9035 9.64334 PRESSURE: 3724 -4317.35 -78.3164 -65.387 -78.3164 -4295.7 7.72721 -65.387 7.72721 -3921.49 GPRESSURE: 3724 -4323.2 -76.226 -67.3302 -76.7017 -4301.01 6.52156 -64.3112 7.734 -3922.16 ENERGY: 3724 2609.0310 3617.4333 5549.0401 8.9750 -91317.2195 2513.8798 0.0000 0.0000 0.0000 -77018.8603 0.0000 -77018.8603 -77018.8603 0.0000 -4178.1795 -4182.1227 329585.6008 -4178.1795 -4182.1227 LINE MINIMIZER BRACKET: DX 4.36101e-06 2.93244e-05 DU -0.0038963 0.0114071 DUDX -77.9035 -66.5878 9.64334 PRESSURE: 3725 -4317.32 -78.3125 -65.3949 -78.3125 -4295.67 7.73688 -65.3949 7.73688 -3921.5 GPRESSURE: 3725 -4323.19 -76.2179 -67.3359 -76.6943 -4300.99 6.53092 -64.3199 7.74292 -3922.17 ENERGY: 3725 2609.0299 3617.4423 5549.0403 8.9749 -91317.2334 2513.8873 0.0000 0.0000 0.0000 -77018.8588 0.0000 -77018.8588 -77018.8588 0.0000 -4178.1623 -4182.1145 329585.6008 -4178.1623 -4182.1145 LINE MINIMIZER BRACKET: DX 4.36101e-06 2.93244e-06 DU -0.0038963 0.0015412 DUDX -77.9035 -66.5878 -58.9445 PRESSURE: 3726 -4317.35 -78.3164 -65.387 -78.3164 -4295.7 7.72721 -65.387 7.72721 -3921.49 GPRESSURE: 3726 -4323.2 -76.226 -67.3302 -76.7017 -4301.01 6.52156 -64.3112 7.734 -3922.16 ENERGY: 3726 2609.0310 3617.4333 5549.0401 8.9750 -91317.2195 2513.8798 0.0000 0.0000 0.0000 -77018.8603 0.0000 -77018.8603 -77018.8603 0.0000 -4178.1795 -4182.1227 329585.6008 -4178.1795 -4182.1227 LINE MINIMIZER REDUCING GRADIENT FROM 2414.77 TO 2.41477 PRESSURE: 3727 -4315.12 -79.5095 -65.9129 -79.5095 -4294.59 9.39608 -65.9129 9.39608 -3914.37 GPRESSURE: 3727 -4321.76 -76.7928 -67.1135 -77.4508 -4300.13 8.76377 -63.9437 9.28642 -3916.05 ENERGY: 3727 2609.2558 3618.2619 5549.0254 8.9434 -91320.3862 2515.0073 0.0000 0.0000 0.0000 -77019.8924 0.0000 -77019.8924 -77019.8924 0.0000 -4174.6924 -4179.3138 329585.6008 -4174.6924 -4179.3138 PRESSURE: 3728 -4313.45 -80.7184 -66.4125 -80.7184 -4293.89 11.032 -66.4125 11.032 -3907.81 GPRESSURE: 3728 -4320.39 -77.3825 -66.8883 -78.2205 -4299.15 10.9739 -63.5634 10.8012 -3910.03 ENERGY: 3728 2609.9865 3619.2641 5549.0215 8.9284 -91323.5396 2516.1765 0.0000 0.0000 0.0000 -77020.1627 0.0000 -77020.1627 -77020.1627 0.0000 -4171.7136 -4176.5264 329585.6008 -4171.7136 -4176.5264 PRESSURE: 3729 -4311.56 -83.1245 -67.3939 -83.1245 -4294.22 14.2629 -67.3939 14.2629 -3896.17 GPRESSURE: 3729 -4317.67 -78.5716 -66.4677 -79.7609 -4297.45 15.3463 -62.8201 13.7654 -3898.04 ENERGY: 3729 2612.9691 3621.7888 5549.0454 8.9479 -91329.8394 2518.6430 0.0000 0.0000 0.0000 -77018.4452 0.0000 -77018.4452 -77018.4452 0.0000 -4167.3186 -4171.0519 329585.6008 -4167.3186 -4171.0519 LINE MINIMIZER BRACKET: DX 0.000563808 0.00112762 DU -0.27028 1.7175 DUDX -1109.64 198.17 2825.27 PRESSURE: 3730 -4313.67 -80.5563 -66.3509 -80.5563 -4293.98 10.7965 -66.3509 10.7965 -3908.74 GPRESSURE: 3730 -4320.6 -77.3115 -66.9307 -78.1221 -4299.32 10.6553 -63.631 10.5836 -3910.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 2609.8480 3619.1067 5549.0214 8.9295 -91323.0877 2516.0029 0.0000 0.0000 0.0000 -77020.1791 0.0000 -77020.1791 -77020.1791 0.0000 -4172.1273 -4176.9428 329585.6008 -4172.1273 -4176.9428 LINE MINIMIZER BRACKET: DX 0.000481357 8.24507e-05 DU -0.286718 0.0164381 DUDX -1109.64 6.73493 198.17 PRESSURE: 3731 -4313.82 -80.4509 -66.3117 -80.4509 -4294.02 10.6524 -66.3117 10.6524 -3909.28 GPRESSURE: 3731 -4320.74 -77.258 -66.953 -78.0552 -4299.39 10.4612 -63.6661 10.4509 -3911.43 ENERGY: 3731 2609.7722 3619.0165 5549.0214 8.9304 -91322.8229 2515.9020 0.0000 0.0000 0.0000 -77020.1804 0.0000 -77020.1804 -77020.1804 0.0000 -4172.3729 -4177.1856 329585.6008 -4172.3729 -4177.1856 LINE MINIMIZER BRACKET: DX 0.000433221 4.81357e-05 DU -0.288024 0.00130609 DUDX -1109.64 -105.026 6.73493 PRESSURE: 3732 -4313.77 -80.4899 -66.3279 -80.4899 -4294.01 10.706 -66.3279 10.706 -3909.06 GPRESSURE: 3732 -4320.7 -77.2763 -66.9445 -78.0791 -4299.38 10.5345 -63.6524 10.4995 -3911.22 ENERGY: 3732 2609.8019 3619.0522 5549.0214 8.9300 -91322.9361 2515.9420 0.0000 0.0000 0.0000 -77020.1886 0.0000 -77020.1886 -77020.1886 0.0000 -4172.2843 -4177.0985 329585.6008 -4172.2843 -4177.0985 LINE MINIMIZER BRACKET: DX 1.91265e-05 2.90092e-05 DU -0.00814721 0.0094533 DUDX -105.026 -60.6023 6.73493 PRESSURE: 3733 -4313.77 -80.4968 -66.3309 -80.4968 -4294.01 10.7138 -66.3309 10.7138 -3909.04 GPRESSURE: 3733 -4320.69 -77.28 -66.9441 -78.0838 -4299.37 10.5452 -63.6508 10.5069 -3911.2 ENERGY: 3733 2609.8064 3619.0576 5549.0214 8.9300 -91322.9561 2515.9481 0.0000 0.0000 0.0000 -77020.1925 0.0000 -77020.1925 -77020.1925 0.0000 -4172.2743 -4177.0887 329585.6008 -4172.2743 -4177.0887 LINE MINIMIZER BRACKET: DX 2.90092e-06 2.61083e-05 DU -0.00399307 0.0134464 DUDX -60.6023 -53.8709 6.73493 PRESSURE: 3734 -4313.77 -80.502 -66.3309 -80.502 -4294.01 10.7232 -66.3309 10.7232 -3909.01 GPRESSURE: 3734 -4320.69 -77.2824 -66.9407 -78.087 -4299.37 10.5573 -63.6469 10.5152 -3911.18 ENERGY: 3734 2609.8106 3619.0625 5549.0214 8.9299 -91322.9731 2515.9536 0.0000 0.0000 0.0000 -77020.1951 0.0000 -77020.1951 -77020.1951 0.0000 -4172.2639 -4177.0785 329585.6008 -4172.2639 -4177.0785 LINE MINIMIZER BRACKET: DX 2.61083e-06 2.34974e-05 DU -0.00254748 0.0159939 DUDX -53.8709 -47.819 6.73493 PRESSURE: 3735 -4313.76 -80.5079 -66.3337 -80.5079 -4294.01 10.7296 -66.3337 10.7296 -3908.98 GPRESSURE: 3735 -4320.69 -77.2858 -66.9405 -78.091 -4299.37 10.566 -63.6461 10.5212 -3911.15 ENERGY: 3735 2609.8143 3619.0669 5549.0214 8.9299 -91322.9862 2515.9585 0.0000 0.0000 0.0000 -77020.1952 0.0000 -77020.1952 -77020.1952 0.0000 -4172.2521 -4177.0667 329585.6008 -4172.2521 -4177.0667 LINE MINIMIZER BRACKET: DX 2.34974e-06 2.11477e-05 DU -0.00014 0.0161339 DUDX -47.819 -42.3651 6.73493 PRESSURE: 3736 -4313.75 -80.513 -66.3324 -80.513 -4294.01 10.733 -66.3324 10.733 -3908.96 GPRESSURE: 3736 -4320.68 -77.2888 -66.9367 -78.0944 -4299.36 10.5718 -63.6413 10.5241 -3911.13 ENERGY: 3736 2609.8176 3619.0709 5549.0214 8.9299 -91322.9967 2515.9630 0.0000 0.0000 0.0000 -77020.1940 0.0000 -77020.1940 -77020.1940 0.0000 -4172.2400 -4177.0547 329585.6008 -4172.2400 -4177.0547 LINE MINIMIZER BRACKET: DX 2.34974e-06 2.11477e-06 DU -0.00014 0.00121846 DUDX -47.819 -42.3651 -37.4666 PRESSURE: 3737 -4313.76 -80.5079 -66.3337 -80.5079 -4294.01 10.7296 -66.3337 10.7296 -3908.98 GPRESSURE: 3737 -4320.69 -77.2858 -66.9405 -78.091 -4299.37 10.566 -63.6461 10.5212 -3911.15 ENERGY: 3737 2609.8143 3619.0669 5549.0214 8.9299 -91322.9862 2515.9585 0.0000 0.0000 0.0000 -77020.1952 0.0000 -77020.1952 -77020.1952 0.0000 -4172.2521 -4177.0667 329585.6008 -4172.2521 -4177.0667 LINE MINIMIZER REDUCING GRADIENT FROM 2432.19 TO 2.43219 PRESSURE: 3738 -4313.14 -81.0123 -65.5572 -81.0123 -4292.72 9.09664 -65.5572 9.09664 -3906.84 GPRESSURE: 3738 -4319.92 -77.491 -65.821 -78.4018 -4297.73 9.29423 -62.896 8.70061 -3910.43 ENERGY: 3738 2609.7705 3619.1376 5548.9928 8.9466 -91324.9977 2516.9842 0.0000 0.0000 0.0000 -77021.1659 0.0000 -77021.1659 -77021.1659 0.0000 -4170.8989 -4176.0256 329585.6008 -4170.8989 -4176.0256 PRESSURE: 3739 -4313.12 -81.5372 -64.7283 -81.5372 -4291.94 7.48478 -64.7283 7.48478 -3905.23 GPRESSURE: 3739 -4319.25 -77.7096 -64.6538 -78.7251 -4296.11 8.04579 -62.1044 6.89914 -3909.77 ENERGY: 3739 2610.1950 3619.3814 5548.9757 8.9775 -91327.0278 2518.0509 0.0000 0.0000 0.0000 -77021.4474 0.0000 -77021.4474 -77021.4474 0.0000 -4170.0960 -4175.0429 329585.6008 -4170.0960 -4175.0429 PRESSURE: 3740 -4314.66 -82.6243 -63.0809 -82.6243 -4291.92 4.2994 -63.0809 4.2994 -3903.71 GPRESSURE: 3740 -4318.03 -78.1842 -62.3823 -79.4068 -4292.88 5.5748 -60.5549 3.31294 -3908.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 2612.4490 3620.3888 5548.9755 9.0817 -91331.1070 2520.3097 0.0000 0.0000 0.0000 -77019.9023 0.0000 -77019.9023 -77019.9023 0.0000 -4170.0973 -4173.2004 329585.6008 -4170.0973 -4173.2004 LINE MINIMIZER BRACKET: DX 0.00055336 0.00110672 DU -0.28146 1.54505 DUDX -1170.36 93.5559 2628.42 PRESSURE: 3741 -4313.07 -81.5048 -64.8153 -81.5048 -4291.99 7.63037 -64.8153 7.63037 -3905.33 GPRESSURE: 3741 -4319.29 -77.7095 -64.7736 -78.7114 -4296.26 8.15459 -62.187 7.06564 -3909.8 ENERGY: 3741 2610.1314 3619.3492 5548.9769 8.9738 -91326.8066 2517.9424 0.0000 0.0000 0.0000 -77021.4329 0.0000 -77021.4329 -77021.4329 0.0000 -4170.1311 -4175.1176 329585.6008 -4170.1311 -4175.1176 LINE MINIMIZER BRACKET: DX 5.5336e-05 0.00110672 DU -0.0144527 1.54505 DUDX -32.9591 93.5559 2628.42 PRESSURE: 3742 -4313.11 -81.5314 -64.7412 -81.5314 -4291.95 7.50868 -64.7412 7.50868 -3905.24 GPRESSURE: 3742 -4319.25 -77.7076 -64.6711 -78.7215 -4296.13 8.06491 -62.1167 6.92557 -3909.78 ENERGY: 3742 2610.1863 3619.3771 5548.9758 8.9770 -91327.0001 2518.0366 0.0000 0.0000 0.0000 -77021.4473 0.0000 -77021.4473 -77021.4473 0.0000 -4170.1019 -4175.0545 329585.6008 -4170.1019 -4175.0545 LINE MINIMIZER BRACKET: DX 7.29698e-06 0.00110672 DU -7.9009e-05 1.54505 DUDX 76.874 93.5559 2628.42 PRESSURE: 3743 -4313.12 -81.5372 -64.7283 -81.5372 -4291.94 7.48478 -64.7283 7.48478 -3905.23 GPRESSURE: 3743 -4319.25 -77.7096 -64.6538 -78.7251 -4296.11 8.04579 -62.1044 6.89914 -3909.77 ENERGY: 3743 2610.1950 3619.3814 5548.9757 8.9775 -91327.0278 2518.0509 0.0000 0.0000 0.0000 -77021.4474 0.0000 -77021.4474 -77021.4474 0.0000 -4170.0960 -4175.0429 329585.6008 -4170.0960 -4175.0429 LINE MINIMIZER REDUCING GRADIENT FROM 2175.44 TO 2.17544 PRESSURE: 3744 -4313.9 -79.4584 -65.0128 -79.4584 -4289.7 7.36597 -65.0128 7.36597 -3910.69 GPRESSURE: 3744 -4318.77 -76.498 -65.1021 -77.459 -4293.38 8.20505 -63.175 7.14648 -3914.73 ENERGY: 3744 2609.6888 3618.5792 5548.9388 8.9937 -91327.6435 2519.1300 0.0000 0.0000 0.0000 -77022.3130 0.0000 -77022.3130 -77022.3130 0.0000 -4171.4330 -4175.6295 329585.6008 -4171.4330 -4175.6295 PRESSURE: 3745 -4315.26 -77.3318 -65.2653 -77.3318 -4287.99 7.22988 -65.2653 7.22988 -3916.61 GPRESSURE: 3745 -4318.39 -75.2325 -65.5328 -76.135 -4290.7 8.34326 -64.2192 7.37049 -3919.71 ENERGY: 3745 2609.6556 3617.9384 5548.9093 9.0174 -91328.2695 2520.2467 0.0000 0.0000 0.0000 -77022.5021 0.0000 -77022.5021 -77022.5021 0.0000 -4173.2834 -4176.2655 329585.6008 -4173.2834 -4176.2655 PRESSURE: 3746 -4319.47 -73.0622 -65.7348 -73.0622 -4286.26 6.92415 -65.7348 6.92415 -3930.07 GPRESSURE: 3746 -4317.73 -72.654 -66.3697 -73.4526 -4285.64 8.57626 -66.3025 7.75947 -3929.95 ENERGY: 3746 2611.0090 3617.1414 5548.8722 9.0879 -91329.6187 2522.5949 0.0000 0.0000 0.0000 -77020.9134 0.0000 -77020.9134 -77020.9134 0.0000 -4178.6021 -4177.7720 329585.6008 -4178.6021 -4177.7720 LINE MINIMIZER BRACKET: DX 0.000563593 0.00112719 DU -0.189111 1.58872 DUDX -968.041 241.256 2666.43 PRESSURE: 3747 -4314.89 -77.7634 -65.2284 -77.7634 -4288.28 7.25461 -65.2284 7.25461 -3915.37 GPRESSURE: 3747 -4318.42 -75.4842 -65.4573 -76.3989 -4291.23 8.3097 -64.0174 7.32071 -3918.7 ENERGY: 3747 2609.6234 3618.0590 5548.9149 9.0118 -91328.1294 2520.0101 0.0000 0.0000 0.0000 -77022.5102 0.0000 -77022.5102 -77022.5102 0.0000 -4172.8443 -4176.1190 329585.6008 -4172.8443 -4176.1190 LINE MINIMIZER BRACKET: DX 0.000445727 0.000117866 DU -0.197218 0.00810701 DUDX -968.041 -11.9443 241.256 PRESSURE: 3748 -4314.92 -77.7156 -65.2368 -77.7156 -4288.25 7.24476 -65.2368 7.24476 -3915.48 GPRESSURE: 3748 -4318.41 -75.4541 -65.4695 -76.3685 -4291.18 8.30546 -64.0429 7.31852 -3918.79 ENERGY: 3748 2609.6257 3618.0467 5548.9143 9.0124 -91328.1390 2520.0337 0.0000 0.0000 0.0000 -77022.5063 0.0000 -77022.5063 -77022.5063 0.0000 -4172.8820 -4176.1281 329585.6008 -4172.8820 -4176.1281 LINE MINIMIZER BRACKET: DX 0.000445727 1.17866e-05 DU -0.197218 0.00390224 DUDX -968.041 -11.9443 13.3705 PRESSURE: 3749 -4314.89 -77.7551 -65.2279 -77.7551 -4288.27 7.25323 -65.2279 7.25323 -3915.38 GPRESSURE: 3749 -4318.42 -75.4776 -65.4571 -76.3922 -4291.23 8.30904 -64.0187 7.32006 -3918.71 ENERGY: 3749 2609.6237 3618.0578 5548.9148 9.0119 -91328.1309 2520.0124 0.0000 0.0000 0.0000 -77022.5103 0.0000 -77022.5103 -77022.5103 0.0000 -4172.8486 -4176.1204 329585.6008 -4172.8486 -4176.1204 LINE MINIMIZER BRACKET: DX 1.17866e-06 1.06079e-05 DU -0.000114476 0.00401672 DUDX -11.9443 -9.43128 13.3705 PRESSURE: 3750 -4314.9 -77.7524 -65.2293 -77.7524 -4288.27 7.25214 -65.2293 7.25214 -3915.39 GPRESSURE: 3750 -4318.42 -75.4766 -65.4589 -76.3911 -4291.22 8.30813 -64.0217 7.31966 -3918.72 TIMING: 3750 CPU: 1476.27, 0.383191/step Wall: 1476.27, 0.383191/step, 0.0266105 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3750 2609.6238 3618.0567 5548.9148 9.0119 -91328.1326 2520.0145 0.0000 0.0000 0.0000 -77022.5108 0.0000 -77022.5108 -77022.5108 0.0000 -4172.8530 -4176.1223 329585.6008 -4172.8530 -4176.1223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 LINE MINIMIZER BRACKET: DX 1.06079e-06 9.54713e-06 DU -0.000534121 0.00455084 DUDX -9.43128 -7.15078 13.3705 WRITING COORDINATES TO DCD FILE AT STEP 3750 WRITING COORDINATES TO RESTART FILE AT STEP 3750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3751 -4314.9 -77.7468 -65.2276 -77.7468 -4288.27 7.25016 -65.2276 7.25016 -3915.4 GPRESSURE: 3751 -4318.42 -75.4722 -65.4575 -76.3873 -4291.22 8.30689 -64.0217 7.3185 -3918.73 ENERGY: 3751 2609.6240 3618.0557 5548.9147 9.0120 -91328.1316 2520.0165 0.0000 0.0000 0.0000 -77022.5087 0.0000 -77022.5087 -77022.5087 0.0000 -4172.8539 -4176.1208 329585.6008 -4172.8539 -4176.1208 LINE MINIMIZER BRACKET: DX 1.06079e-06 9.54713e-07 DU -0.000534121 0.00209769 DUDX -9.43128 -7.15078 -5.08467 PRESSURE: 3752 -4314.9 -77.7524 -65.2293 -77.7524 -4288.27 7.25214 -65.2293 7.25214 -3915.39 GPRESSURE: 3752 -4318.42 -75.4766 -65.4589 -76.3911 -4291.22 8.30813 -64.0217 7.31966 -3918.72 ENERGY: 3752 2609.6238 3618.0567 5548.9148 9.0119 -91328.1326 2520.0145 0.0000 0.0000 0.0000 -77022.5108 0.0000 -77022.5108 -77022.5108 0.0000 -4172.8530 -4176.1223 329585.6008 -4172.8530 -4176.1223 LINE MINIMIZER REDUCING GRADIENT FROM 2386.05 TO 2.38605 PRESSURE: 3753 -4319.03 -76.4843 -64.6851 -76.4843 -4292.91 7.95632 -64.6851 7.95632 -3908.91 GPRESSURE: 3753 -4319.64 -74.9438 -65.0157 -76.0461 -4294.19 9.21445 -63.9518 8.24018 -3911.85 ENERGY: 3753 2609.8890 3616.5886 5548.8452 8.9925 -91328.7709 2521.0025 0.0000 0.0000 0.0000 -77023.4532 0.0000 -77023.4532 -77023.4532 0.0000 -4173.6183 -4175.2265 329585.6008 -4173.6183 -4175.2265 PRESSURE: 3754 -4323.63 -75.1876 -64.1046 -75.1876 -4298.13 8.65195 -64.1046 8.65195 -3903.08 GPRESSURE: 3754 -4320.83 -74.3734 -64.5456 -75.6655 -4297.26 10.1132 -63.8551 9.15265 -3905.15 ENERGY: 3754 2610.6827 3615.2753 5548.7849 8.9896 -91329.4337 2522.0263 0.0000 0.0000 0.0000 -77023.6749 0.0000 -77023.6749 -77023.6749 0.0000 -4174.9463 -4174.4129 329585.6008 -4174.9463 -4174.4129 PRESSURE: 3755 -4334.26 -72.6794 -63.0325 -72.6794 -4310.07 10.063 -63.0325 10.063 -3892.82 GPRESSURE: 3755 -4323.21 -73.2882 -63.7374 -74.9563 -4303.42 11.9283 -63.7765 10.9911 -3891.74 ENERGY: 3755 2613.8589 3613.1121 5548.6925 9.0329 -91330.6282 2524.1832 0.0000 0.0000 0.0000 -77021.7486 0.0000 -77021.7486 -77021.7486 0.0000 -4179.0511 -4172.7878 329585.6008 -4179.0511 -4172.7878 LINE MINIMIZER BRACKET: DX 0.000544438 0.00108888 DU -0.221699 1.92631 DUDX -1026.48 334.21 3063.18 PRESSURE: 3756 -4322.53 -75.4708 -64.2242 -75.4708 -4296.9 8.51081 -64.2242 8.51081 -3904.35 GPRESSURE: 3756 -4320.54 -74.4938 -64.6384 -75.7445 -4296.55 9.92728 -63.8657 8.96494 -3906.66 ENERGY: 3756 2610.4576 3615.5578 5548.7977 8.9888 -91329.2773 2521.7924 0.0000 0.0000 0.0000 -77023.6829 0.0000 -77023.6829 -77023.6829 0.0000 -4174.5921 -4174.5831 329585.6008 -4174.5921 -4174.5831 LINE MINIMIZER BRACKET: DX 0.000421729 0.000122709 DU -0.229718 0.00801907 DUDX -1026.48 27.4247 334.21 PRESSURE: 3757 -4322.16 -75.5637 -64.2636 -75.5637 -4296.49 8.46462 -64.2636 8.46462 -3904.81 GPRESSURE: 3757 -4320.45 -74.531 -64.6691 -75.7657 -4296.32 9.86633 -63.8674 8.90155 -3907.19 ENERGY: 3757 2610.3865 3615.6567 5548.8022 8.9887 -91329.2316 2521.7124 0.0000 0.0000 0.0000 -77023.6851 0.0000 -77023.6851 -77023.6851 0.0000 -4174.4862 -4174.6522 329585.6008 -4174.4862 -4174.6522 LINE MINIMIZER BRACKET: DX 0.000379556 4.21729e-05 DU -0.23183 0.00211197 DUDX -1026.48 -78.0328 27.4247 PRESSURE: 3758 -4322.28 -75.5336 -64.2545 -75.5336 -4296.63 8.47353 -64.2545 8.47353 -3904.67 GPRESSURE: 3758 -4320.49 -74.5181 -64.6627 -75.7572 -4296.4 9.87977 -63.8699 8.91572 -3907.02 ENERGY: 3758 2610.4078 3615.6265 5548.8008 8.9887 -91329.2512 2521.7368 0.0000 0.0000 0.0000 -77023.6906 0.0000 -77023.6906 -77023.6906 0.0000 -4174.5248 -4174.6380 329585.6008 -4174.5248 -4174.6380 LINE MINIMIZER BRACKET: DX 1.28438e-05 2.93292e-05 DU -0.00551096 0.00762294 DUDX -78.0328 -45.9127 27.4247 PRESSURE: 3759 -4322.31 -75.5268 -64.2529 -75.5268 -4296.65 8.47598 -64.2529 8.47598 -3904.64 GPRESSURE: 3759 -4320.5 -74.5154 -64.6617 -75.7552 -4296.42 9.88319 -63.8709 8.91898 -3906.99 ENERGY: 3759 2610.4127 3615.6196 5548.8005 8.9887 -91329.2565 2521.7423 0.0000 0.0000 0.0000 -77023.6927 0.0000 -77023.6927 -77023.6927 0.0000 -4174.5347 -4174.6357 329585.6008 -4174.5347 -4174.6357 LINE MINIMIZER BRACKET: DX 2.93292e-06 2.63963e-05 DU -0.0021047 0.00972763 DUDX -45.9127 -38.5677 27.4247 PRESSURE: 3760 -4322.33 -75.523 -64.2519 -75.523 -4296.68 8.4804 -64.2519 8.4804 -3904.61 GPRESSURE: 3760 -4320.5 -74.5151 -64.6613 -75.756 -4296.43 9.8886 -63.8723 8.92446 -3906.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 2610.4172 3615.6134 5548.8002 8.9887 -91329.2577 2521.7473 0.0000 0.0000 0.0000 -77023.6909 0.0000 -77023.6909 -77023.6909 0.0000 -4174.5393 -4174.6294 329585.6008 -4174.5393 -4174.6294 LINE MINIMIZER BRACKET: DX 2.93292e-06 2.63963e-06 DU -0.0021047 0.00178263 DUDX -45.9127 -38.5677 -31.9675 PRESSURE: 3761 -4322.31 -75.5268 -64.2529 -75.5268 -4296.65 8.47598 -64.2529 8.47598 -3904.64 GPRESSURE: 3761 -4320.5 -74.5154 -64.6617 -75.7552 -4296.42 9.88319 -63.8709 8.91898 -3906.99 ENERGY: 3761 2610.4127 3615.6196 5548.8005 8.9887 -91329.2565 2521.7423 0.0000 0.0000 0.0000 -77023.6927 0.0000 -77023.6927 -77023.6927 0.0000 -4174.5347 -4174.6357 329585.6008 -4174.5347 -4174.6357 LINE MINIMIZER REDUCING GRADIENT FROM 2342.03 TO 2.34203 PRESSURE: 3762 -4326.34 -74.9059 -63.5267 -74.9059 -4301.29 8.23885 -63.5267 8.23885 -3907.74 GPRESSURE: 3762 -4320.26 -74.1461 -63.8191 -75.4206 -4297.57 9.35267 -63.3629 8.20578 -3907.21 ENERGY: 3762 2611.3962 3614.3598 5548.7407 8.9951 -91330.7984 2522.6135 0.0000 0.0000 0.0000 -77024.6931 0.0000 -77024.6931 -77024.6931 0.0000 -4178.4573 -4175.0144 329585.6008 -4178.4573 -4175.0144 PRESSURE: 3763 -4330.72 -74.2637 -62.8075 -74.2637 -4306.34 7.95767 -62.8075 7.95767 -3911.33 GPRESSURE: 3763 -4319.9 -73.7462 -63.0002 -75.0481 -4298.68 8.77474 -62.8698 7.44075 -3907.47 ENERGY: 3763 2612.7588 3613.2458 5548.6947 9.0231 -91332.2727 2523.5183 0.0000 0.0000 0.0000 -77025.0319 0.0000 -77025.0319 -77025.0319 0.0000 -4182.7996 -4175.3499 329585.6008 -4182.7996 -4175.3499 PRESSURE: 3764 -4341.22 -73.0385 -61.2227 -73.0385 -4318.07 7.43173 -61.2227 7.43173 -3920.08 GPRESSURE: 3764 -4319.5 -72.9614 -61.2443 -74.3238 -4301.1 7.63721 -61.7713 5.94538 -3908.21 ENERGY: 3764 2616.6240 3611.4552 5548.6441 9.1435 -91335.3405 2525.4303 0.0000 0.0000 0.0000 -77024.0434 0.0000 -77024.0434 -77024.0434 0.0000 -4193.1205 -4176.2703 329585.6008 -4193.1205 -4176.2703 LINE MINIMIZER BRACKET: DX 0.000548449 0.0010969 DU -0.338836 0.988509 DUDX -1266.76 -190.073 1970.51 PRESSURE: 3765 -4331.67 -74.1336 -62.652 -74.1336 -4307.42 7.90771 -62.652 7.90771 -3912.11 GPRESSURE: 3765 -4319.84 -73.6618 -62.8245 -74.971 -4298.92 8.66452 -62.7605 7.29541 -3907.53 ENERGY: 3765 2613.0768 3613.0405 5548.6871 9.0313 -91332.5742 2523.7034 0.0000 0.0000 0.0000 -77025.0350 0.0000 -77025.0350 -77025.0350 0.0000 -4183.7356 -4175.4286 329585.6008 -4183.7356 -4175.4286 LINE MINIMIZER BRACKET: DX 0.00010969 0.000987207 DU -0.00312353 0.991632 DUDX -190.073 25.6555 1970.51 PRESSURE: 3766 -4331.44 -74.154 -62.6997 -74.154 -4307.17 7.91718 -62.6997 7.91718 -3911.93 GPRESSURE: 3766 -4319.85 -73.6711 -62.8771 -74.9782 -4298.87 8.68812 -62.7971 7.32796 -3907.52 ENERGY: 3766 2613.0001 3613.0887 5548.6888 9.0293 -91332.5052 2523.6594 0.0000 0.0000 0.0000 -77025.0389 0.0000 -77025.0389 -77025.0389 0.0000 -4183.5149 -4175.4125 329585.6008 -4183.5149 -4175.4125 LINE MINIMIZER BRACKET: DX 8.36961e-05 2.59936e-05 DU -0.00701065 0.00388711 DUDX -190.073 -25.5466 25.6555 PRESSURE: 3767 -4331.47 -74.152 -62.6914 -74.152 -4307.2 7.91885 -62.6914 7.91885 -3911.95 GPRESSURE: 3767 -4319.85 -73.6702 -62.8683 -74.9775 -4298.87 8.68834 -62.7899 7.32732 -3907.52 ENERGY: 3767 2613.0077 3613.0838 5548.6887 9.0295 -91332.5135 2523.6638 0.0000 0.0000 0.0000 -77025.0399 0.0000 -77025.0399 -77025.0399 0.0000 -4183.5385 -4175.4157 329585.6008 -4183.5385 -4175.4157 LINE MINIMIZER BRACKET: DX 2.59936e-06 2.33942e-05 DU -0.00100818 0.00489529 DUDX -25.5466 -20.4196 25.6555 PRESSURE: 3768 -4331.49 -74.1535 -62.6857 -74.1535 -4307.23 7.9169 -62.6857 7.9169 -3911.97 GPRESSURE: 3768 -4319.85 -73.6728 -62.8622 -74.9799 -4298.88 8.68533 -62.7852 7.32319 -3907.53 ENERGY: 3768 2613.0146 3613.0795 5548.6885 9.0297 -91332.5216 2523.6678 0.0000 0.0000 0.0000 -77025.0416 0.0000 -77025.0416 -77025.0416 0.0000 -4183.5607 -4175.4195 329585.6008 -4183.5607 -4175.4195 LINE MINIMIZER BRACKET: DX 2.33942e-06 2.10548e-05 DU -0.0016718 0.00656709 DUDX -20.4196 -15.8298 25.6555 PRESSURE: 3769 -4331.5 -74.1539 -62.6826 -74.1539 -4307.24 7.91218 -62.6826 7.91218 -3911.98 GPRESSURE: 3769 -4319.84 -73.674 -62.8587 -74.9813 -4298.88 8.67945 -62.7831 7.31661 -3907.52 ENERGY: 3769 2613.0208 3613.0756 5548.6884 9.0298 -91332.5212 2523.6713 0.0000 0.0000 0.0000 -77025.0353 0.0000 -77025.0353 -77025.0353 0.0000 -4183.5714 -4175.4139 329585.6008 -4183.5714 -4175.4139 LINE MINIMIZER BRACKET: DX 2.33942e-06 2.10548e-06 DU -0.0016718 0.00631512 DUDX -20.4196 -15.8298 -11.6811 PRESSURE: 3770 -4331.49 -74.1535 -62.6857 -74.1535 -4307.23 7.9169 -62.6857 7.9169 -3911.97 GPRESSURE: 3770 -4319.85 -73.6728 -62.8622 -74.9799 -4298.88 8.68533 -62.7852 7.32319 -3907.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 2613.0146 3613.0795 5548.6885 9.0297 -91332.5216 2523.6678 0.0000 0.0000 0.0000 -77025.0416 0.0000 -77025.0416 -77025.0416 0.0000 -4183.5607 -4175.4195 329585.6008 -4183.5607 -4175.4195 LINE MINIMIZER REDUCING GRADIENT FROM 2300.36 TO 2.30036 PRESSURE: 3771 -4332.62 -73.1532 -61.7148 -73.1532 -4307.61 10.0086 -61.7148 10.0086 -3922.32 GPRESSURE: 3771 -4318.47 -73.6124 -62.0717 -74.6437 -4296.29 10.591 -62.0526 9.36666 -3914.19 ENERGY: 3771 2613.3926 3612.6098 5548.6754 9.0500 -91334.2891 2524.6280 0.0000 0.0000 0.0000 -77025.9334 0.0000 -77025.9334 -77025.9334 0.0000 -4187.5153 -4176.3197 329585.6008 -4187.5153 -4176.3197 PRESSURE: 3772 -4334.3 -72.1445 -60.7407 -72.1445 -4308.57 12.1911 -60.7407 12.1911 -3933.28 GPRESSURE: 3772 -4317.18 -73.5292 -61.2958 -74.2772 -4293.83 12.5823 -61.3278 11.4936 -3921.04 ENERGY: 3772 2614.2126 3612.2914 5548.6700 9.0769 -91336.1295 2525.6191 0.0000 0.0000 0.0000 -77026.2596 0.0000 -77026.2596 -77026.2596 0.0000 -4192.0482 -4177.3512 329585.6008 -4192.0482 -4177.3512 PRESSURE: 3773 -4339.14 -70.1899 -58.7252 -70.1899 -4311.97 16.4977 -58.7252 16.4977 -3956.55 GPRESSURE: 3773 -4314.67 -73.3684 -59.7059 -73.5565 -4289.08 16.4815 -59.8429 15.6714 -3934.79 ENERGY: 3773 2617.1806 3612.1085 5548.6825 9.1504 -91339.7801 2527.6949 0.0000 0.0000 0.0000 -77024.9633 0.0000 -77024.9633 -77024.9633 0.0000 -4202.5556 -4179.5144 329585.6008 -4202.5556 -4179.5144 LINE MINIMIZER BRACKET: DX 0.000545559 0.00109112 DU -0.3262 1.2963 DUDX -1137.57 26.5728 2360.55 PRESSURE: 3774 -4334.09 -72.2229 -60.8461 -72.2229 -4308.49 11.9703 -60.8461 11.9703 -3932.17 GPRESSURE: 3774 -4317.29 -73.5157 -61.3807 -74.2913 -4294.12 12.3804 -61.4077 11.2772 -3920.36 ENERGY: 3774 2614.1107 3612.3164 5548.6702 9.0739 -91335.9529 2525.5186 0.0000 0.0000 0.0000 -77026.2632 0.0000 -77026.2632 -77026.2632 0.0000 -4191.5815 -4177.2550 329585.6008 -4191.5815 -4177.2550 LINE MINIMIZER BRACKET: DX 0.000491004 5.45559e-05 DU -0.329788 0.00358822 DUDX -1137.57 -89.8649 26.5728 PRESSURE: 3775 -4334.14 -72.2 -60.815 -72.2 -4308.5 12.0429 -60.815 12.0429 -3932.48 GPRESSURE: 3775 -4317.25 -73.5192 -61.3555 -74.287 -4294.02 12.4475 -61.3838 11.3485 -3920.55 ENERGY: 3775 2614.1397 3612.3090 5548.6701 9.0748 -91335.9962 2525.5475 0.0000 0.0000 0.0000 -77026.2550 0.0000 -77026.2550 -77026.2550 0.0000 -4191.7066 -4177.2735 329585.6008 -4191.7066 -4177.2735 LINE MINIMIZER BRACKET: DX 0.000491004 1.57504e-05 DU -0.329788 0.00812395 DUDX -1137.57 -89.8649 -56.2359 PRESSURE: 3776 -4334.09 -72.2229 -60.8461 -72.2229 -4308.49 11.9703 -60.8461 11.9703 -3932.17 GPRESSURE: 3776 -4317.29 -73.5157 -61.3807 -74.2913 -4294.12 12.3804 -61.4077 11.2772 -3920.36 ENERGY: 3776 2614.1107 3612.3164 5548.6702 9.0739 -91335.9529 2525.5186 0.0000 0.0000 0.0000 -77026.2632 0.0000 -77026.2632 -77026.2632 0.0000 -4191.5815 -4177.2550 329585.6008 -4191.5815 -4177.2550 LINE MINIMIZER REDUCING GRADIENT FROM 2619.12 TO 2.61912 PRESSURE: 3777 -4331.96 -72.7899 -61.0575 -72.7899 -4308.65 13.9913 -61.0575 13.9913 -3923.51 GPRESSURE: 3777 -4316.71 -74.7582 -61.4914 -75.4486 -4294.79 14.2886 -61.4514 13.5959 -3913.26 ENERGY: 3777 2613.8220 3612.3368 5548.6642 9.0256 -91337.5163 2526.4806 0.0000 0.0000 0.0000 -77027.1871 0.0000 -77027.1871 -77027.1871 0.0000 -4188.0384 -4174.9203 329585.6008 -4188.0384 -4174.9203 PRESSURE: 3778 -4330.46 -73.304 -61.2876 -73.304 -4309.48 15.8994 -61.2876 15.8994 -3915.63 GPRESSURE: 3778 -4316.28 -75.9283 -61.6282 -76.5285 -4295.64 16.0834 -61.5259 15.7878 -3906.47 ENERGY: 3778 2614.0335 3612.5318 5548.6703 8.9927 -91339.2092 2527.4764 0.0000 0.0000 0.0000 -77027.5044 0.0000 -77027.5044 -77027.5044 0.0000 -4185.1909 -4172.7957 329585.6008 -4185.1909 -4172.7957 PRESSURE: 3779 -4329.03 -74.4034 -61.7738 -74.4034 -4312.5 19.8601 -61.7738 19.8601 -3901.36 GPRESSURE: 3779 -4315.49 -78.2739 -61.9426 -78.6955 -4297.23 19.7957 -61.7157 20.303 -3892.93 ENERGY: 3779 2615.9576 3613.4460 5548.7185 8.9725 -91342.4573 2529.5703 0.0000 0.0000 0.0000 -77025.7924 0.0000 -77025.7924 -77025.7924 0.0000 -4180.9651 -4168.5464 329585.6008 -4180.9651 -4168.5464 LINE MINIMIZER BRACKET: DX 0.000514901 0.0010298 DU -0.317353 1.71203 DUDX -1199.8 219.646 3062.01 PRESSURE: 3780 -4330.64 -73.223 -61.2531 -73.223 -4309.35 15.6646 -61.2531 15.6646 -3916.6 GPRESSURE: 3780 -4316.35 -75.7625 -61.6065 -76.3751 -4295.53 15.8645 -61.5106 15.5168 -3907.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 2613.9772 3612.4963 5548.6688 8.9961 -91338.9804 2527.3436 0.0000 0.0000 0.0000 -77027.4984 0.0000 -77027.4984 -77027.4984 0.0000 -4185.5265 -4173.0644 329585.6008 -4185.5265 -4173.0644 LINE MINIMIZER BRACKET: DX 6.76425e-05 0.0010298 DU -0.0060497 1.71203 DUDX 33.0872 219.646 3062.01 PRESSURE: 3781 -4330.46 -73.304 -61.2876 -73.304 -4309.48 15.8994 -61.2876 15.8994 -3915.63 GPRESSURE: 3781 -4316.28 -75.9283 -61.6282 -76.5285 -4295.64 16.0834 -61.5259 15.7878 -3906.47 ENERGY: 3781 2614.0335 3612.5318 5548.6703 8.9927 -91339.2092 2527.4764 0.0000 0.0000 0.0000 -77027.5044 0.0000 -77027.5044 -77027.5044 0.0000 -4185.1909 -4172.7957 329585.6008 -4185.1909 -4172.7957 LINE MINIMIZER REDUCING GRADIENT FROM 2429.97 TO 2.42997 PRESSURE: 3782 -4324.25 -74.4993 -62.2553 -74.4993 -4302.41 15.8429 -62.2553 15.8429 -3910.44 GPRESSURE: 3782 -4314.64 -76.4144 -61.8096 -76.9086 -4292.92 15.6237 -61.8668 15.776 -3904.1 ENERGY: 3782 2613.2665 3613.2114 5548.6587 8.9541 -91340.8067 2528.3435 0.0000 0.0000 0.0000 -77028.3726 0.0000 -77028.3726 -77028.3726 0.0000 -4179.0371 -4170.5502 329585.6008 -4179.0371 -4170.5502 PRESSURE: 3783 -4318.66 -75.6971 -63.1946 -75.6971 -4296.1 15.823 -63.1946 15.823 -3905.89 GPRESSURE: 3783 -4313.09 -76.8788 -61.9715 -77.2716 -4290.45 15.2016 -62.1884 15.7945 -3901.88 ENERGY: 3783 2612.8664 3614.0247 5548.6591 8.9356 -91342.5096 2529.2436 0.0000 0.0000 0.0000 -77028.7802 0.0000 -77028.7802 -77028.7802 0.0000 -4173.5499 -4168.4727 329585.6008 -4173.5499 -4168.4727 PRESSURE: 3784 -4309.01 -78.2597 -65.0125 -78.2597 -4285.07 15.7332 -65.0125 15.7332 -3898.31 GPRESSURE: 3784 -4309.99 -77.8918 -62.268 -78.0694 -4285.59 14.2803 -62.8028 15.7513 -3897.51 ENERGY: 3784 2613.1689 3616.0521 5548.6962 8.9596 -91345.8537 2531.1445 0.0000 0.0000 0.0000 -77027.8323 0.0000 -77027.8323 -77027.8323 0.0000 -4164.1329 -4164.3638 329585.6008 -4164.1329 -4164.3638 LINE MINIMIZER BRACKET: DX 0.000498786 0.000997572 DU -0.407654 0.947867 DUDX -1310.94 -190.08 2059.62 PRESSURE: 3785 -4317.59 -75.9675 -63.3608 -75.9675 -4294.87 15.812 -63.3608 15.812 -3905 GPRESSURE: 3785 -4312.77 -76.9981 -61.9816 -77.3699 -4289.93 15.1078 -62.2318 15.7908 -3901.4 ENERGY: 3785 2612.8305 3614.2034 5548.6606 8.9344 -91342.8242 2529.4276 0.0000 0.0000 0.0000 -77028.7677 0.0000 -77028.7677 -77028.7677 0.0000 -4172.4872 -4168.0320 329585.6008 -4172.4872 -4168.0320 LINE MINIMIZER BRACKET: DX 0.000498786 9.97572e-05 DU -0.407654 0.0124762 DUDX -1310.94 -190.08 34.3202 PRESSURE: 3786 -4318.35 -75.7874 -63.2461 -75.7874 -4295.71 15.8307 -63.2461 15.8307 -3905.63 GPRESSURE: 3786 -4313.01 -76.9239 -61.9738 -77.3101 -4290.28 15.1843 -62.2023 15.8046 -3901.75 ENERGY: 3786 2612.8541 3614.0780 5548.6595 8.9352 -91342.6085 2529.2989 0.0000 0.0000 0.0000 -77028.7829 0.0000 -77028.7829 -77028.7829 0.0000 -4173.2320 -4168.3448 329585.6008 -4173.2320 -4168.3448 LINE MINIMIZER BRACKET: DX 3.00843e-05 6.96729e-05 DU -0.0026499 0.0151261 DUDX -190.08 -122.382 34.3202 PRESSURE: 3787 -4318.21 -75.8251 -63.2653 -75.8251 -4295.55 15.8361 -63.2653 15.8361 -3905.51 GPRESSURE: 3787 -4312.97 -76.9428 -61.9744 -77.3267 -4290.2 15.179 -62.2063 15.8111 -3901.68 ENERGY: 3787 2612.8493 3614.1004 5548.6597 8.9350 -91342.6421 2529.3221 0.0000 0.0000 0.0000 -77028.7757 0.0000 -77028.7757 -77028.7757 0.0000 -4173.0908 -4168.2822 329585.6008 -4173.0908 -4168.2822 LINE MINIMIZER BRACKET: DX 3.00843e-05 1.25584e-05 DU -0.0026499 0.00712933 DUDX -190.08 -122.382 -94.098 PRESSURE: 3788 -4318.35 -75.7874 -63.2461 -75.7874 -4295.71 15.8307 -63.2461 15.8307 -3905.63 GPRESSURE: 3788 -4313.01 -76.9239 -61.9738 -77.3101 -4290.28 15.1843 -62.2023 15.8046 -3901.75 ENERGY: 3788 2612.8541 3614.0780 5548.6595 8.9352 -91342.6085 2529.2989 0.0000 0.0000 0.0000 -77028.7829 0.0000 -77028.7829 -77028.7829 0.0000 -4173.2320 -4168.3448 329585.6008 -4173.2320 -4168.3448 LINE MINIMIZER REDUCING GRADIENT FROM 2338.42 TO 2.33842 PRESSURE: 3789 -4312.27 -76.6007 -62.1373 -76.6007 -4289.13 15.3514 -62.1373 15.3514 -3906.89 GPRESSURE: 3789 -4310.87 -76.0097 -60.9957 -76.5302 -4288.38 14.6599 -61.3159 15.5529 -3904.65 ENERGY: 3789 2612.0865 3615.4417 5548.6130 8.9546 -91344.8006 2529.9935 0.0000 0.0000 0.0000 -77029.7114 0.0000 -77029.7114 -77029.7114 0.0000 -4169.4312 -4167.9669 329585.6008 -4169.4312 -4167.9669 PRESSURE: 3790 -4306.72 -77.3761 -60.998 -77.3761 -4282.96 14.8646 -60.998 14.8646 -3908.59 GPRESSURE: 3790 -4308.83 -75.0355 -60.0007 -75.6809 -4286.45 14.121 -60.4133 15.2868 -3907.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 2611.7658 3616.9558 5548.5742 8.9852 -91346.9762 2530.7151 0.0000 0.0000 0.0000 -77029.9801 0.0000 -77029.9801 -77029.9801 0.0000 -4166.0893 -4167.6169 329585.6008 -4166.0893 -4167.6169 PRESSURE: 3791 -4297.21 -78.9278 -58.7119 -78.9278 -4272.23 13.9308 -58.7119 13.9308 -3913.48 GPRESSURE: 3791 -4304.97 -73.0292 -58.0484 -73.9226 -4282.93 13.0684 -58.6416 14.7796 -3913.69 ENERGY: 3791 2612.4666 3620.4357 5548.5193 9.0808 -91351.4398 2532.2408 0.0000 0.0000 0.0000 -77028.6965 0.0000 -77028.6965 -77028.6965 0.0000 -4160.9722 -4167.1952 329585.6008 -4160.9722 -4167.1952 LINE MINIMIZER BRACKET: DX 0.000539573 0.00107915 DU -0.268737 1.28358 DUDX -1159.68 21.1808 2389.75 PRESSURE: 3792 -4307.26 -77.2927 -61.0905 -77.2927 -4283.54 14.9052 -61.0905 14.9052 -3908.42 GPRESSURE: 3792 -4309.04 -75.1271 -60.0789 -75.7609 -4286.63 14.1661 -60.4817 15.3051 -3907.3 ENERGY: 3792 2611.7778 3616.7976 5548.5777 8.9817 -91346.7640 2530.6417 0.0000 0.0000 0.0000 -77029.9875 0.0000 -77029.9875 -77029.9875 0.0000 -4166.4082 -4167.6550 329585.6008 -4166.4082 -4167.6550 LINE MINIMIZER BRACKET: DX 0.000485616 5.39573e-05 DU -0.276128 0.00739085 DUDX -1159.68 -97.0118 21.1808 PRESSURE: 3793 -4307.16 -77.3031 -61.0656 -77.3031 -4283.41 14.8973 -61.0656 14.8973 -3908.46 GPRESSURE: 3793 -4309 -75.1013 -60.0573 -75.7374 -4286.59 14.1573 -60.4618 15.3021 -3907.36 ENERGY: 3793 2611.7749 3616.8303 5548.5770 8.9824 -91346.8088 2530.6569 0.0000 0.0000 0.0000 -77029.9873 0.0000 -77029.9873 -77029.9873 0.0000 -4166.3426 -4167.6481 329585.6008 -4166.3426 -4167.6481 LINE MINIMIZER BRACKET: DX 0.000485616 1.11854e-05 DU -0.276128 0.000176361 DUDX -1159.68 -97.0118 -72.5178 PRESSURE: 3794 -4307.26 -77.2927 -61.0905 -77.2927 -4283.54 14.9052 -61.0905 14.9052 -3908.42 GPRESSURE: 3794 -4309.04 -75.1271 -60.0789 -75.7609 -4286.63 14.1661 -60.4817 15.3051 -3907.3 ENERGY: 3794 2611.7778 3616.7976 5548.5777 8.9817 -91346.7640 2530.6417 0.0000 0.0000 0.0000 -77029.9875 0.0000 -77029.9875 -77029.9875 0.0000 -4166.4082 -4167.6550 329585.6008 -4166.4082 -4167.6550 LINE MINIMIZER REDUCING GRADIENT FROM 2626.08 TO 2.62608 PRESSURE: 3795 -4303.71 -78.3339 -60.7092 -78.3339 -4282.35 14.3917 -60.7092 14.3917 -3900.07 GPRESSURE: 3795 -4307.22 -74.8944 -60.6628 -75.9374 -4287.34 13.8518 -60.9436 15.3602 -3901.73 ENERGY: 3795 2611.4504 3618.2932 5548.5010 9.0176 -91349.6225 2531.4159 0.0000 0.0000 0.0000 -77030.9444 0.0000 -77030.9444 -77030.9444 0.0000 -4162.0423 -4165.4334 329585.6008 -4162.0423 -4165.4334 PRESSURE: 3796 -4300.75 -79.409 -60.3415 -79.409 -4281.76 13.8608 -60.3415 13.8608 -3892.29 GPRESSURE: 3796 -4305.5 -74.6648 -61.2717 -76.1225 -4288.18 13.5046 -61.4312 15.386 -3896.27 ENERGY: 3796 2611.6004 3619.9601 5548.4332 9.0674 -91352.5276 2532.2205 0.0000 0.0000 0.0000 -77031.2459 0.0000 -77031.2459 -77031.2459 0.0000 -4158.2683 -4163.3169 329585.6008 -4158.2683 -4163.3169 PRESSURE: 3797 -4296.52 -81.6043 -59.556 -81.6043 -4282.23 12.8101 -59.556 12.8101 -3878.5 GPRESSURE: 3797 -4302.27 -74.1791 -62.466 -76.4543 -4290.02 12.7779 -62.3793 15.4005 -3885.72 ENERGY: 3797 2613.3321 3623.8085 5548.3244 9.2084 -91358.4119 2533.9227 0.0000 0.0000 0.0000 -77029.8157 0.0000 -77029.8157 -77029.8157 0.0000 -4152.4188 -4159.3368 329585.6008 -4152.4188 -4159.3368 LINE MINIMIZER BRACKET: DX 0.000502852 0.0010057 DU -0.301438 1.43014 DUDX -1242.64 140.724 2911.94 PRESSURE: 3798 -4301.01 -79.3082 -60.3845 -79.3082 -4281.8 13.8987 -60.3845 13.8987 -3893.03 GPRESSURE: 3798 -4305.66 -74.6966 -61.2171 -76.1125 -4288.09 13.5266 -61.3878 15.3689 -3896.8 ENERGY: 3798 2611.5640 3619.7857 5548.4396 9.0618 -91352.2307 2532.1386 0.0000 0.0000 0.0000 -77031.2410 0.0000 -77031.2410 -77031.2410 0.0000 -4158.6141 -4163.5187 329585.6008 -4158.6141 -4163.5187 LINE MINIMIZER BRACKET: DX 5.02852e-05 0.0010057 DU -0.00491418 1.43014 DUDX 2.36106 140.724 2911.94 PRESSURE: 3799 -4300.75 -79.409 -60.3415 -79.409 -4281.76 13.8608 -60.3415 13.8608 -3892.29 GPRESSURE: 3799 -4305.5 -74.6648 -61.2717 -76.1225 -4288.18 13.5046 -61.4312 15.386 -3896.27 ENERGY: 3799 2611.6004 3619.9601 5548.4332 9.0674 -91352.5276 2532.2205 0.0000 0.0000 0.0000 -77031.2459 0.0000 -77031.2459 -77031.2459 0.0000 -4158.2683 -4163.3169 329585.6008 -4158.2683 -4163.3169 LINE MINIMIZER REDUCING GRADIENT FROM 2306.37 TO 2.30637 PRESSURE: 3800 -4301.16 -79.7027 -60.4186 -79.7027 -4281.51 13.9063 -60.4186 13.9063 -3891.92 GPRESSURE: 3800 -4305.18 -75.4478 -61.6592 -76.6427 -4286.71 13.2589 -61.5684 15.6306 -3896.36 TIMING: 3800 CPU: 1495.39, 0.382285/step Wall: 1495.39, 0.382285/step, 0.0212381 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3800 2611.2860 3620.7741 5548.3575 9.0964 -91354.8769 2533.1128 0.0000 0.0000 0.0000 -77032.2500 0.0000 -77032.2500 -77032.2500 0.0000 -4158.1991 -4162.7523 329585.6008 -4158.1991 -4162.7523 PRESSURE: 3801 -4302.04 -79.9596 -60.4661 -79.9596 -4281.67 13.9872 -60.4661 13.9872 -3891.93 GPRESSURE: 3801 -4304.84 -76.1699 -62.0237 -77.096 -4285.19 13.0316 -61.6852 15.8961 -3896.4 ENERGY: 3801 2611.3360 3621.7049 5548.2908 9.1400 -91357.1537 2534.0342 0.0000 0.0000 0.0000 -77032.6478 0.0000 -77032.6478 -77032.6478 0.0000 -4158.5476 -4162.1422 329585.6008 -4158.5476 -4162.1422 PRESSURE: 3802 -4305.35 -80.637 -60.5719 -80.637 -4283.42 14.2178 -60.5719 14.2178 -3893.56 GPRESSURE: 3802 -4304.29 -77.6742 -62.788 -78.0691 -4282.17 12.6073 -61.961 16.4514 -3896.74 ENERGY: 3802 2612.5302 3623.9171 5548.1850 9.2709 -91361.7276 2535.9655 0.0000 0.0000 0.0000 -77031.8588 0.0000 -77031.8588 -77031.8588 0.0000 -4160.7772 -4161.0654 329585.6008 -4160.7772 -4161.0654 LINE MINIMIZER BRACKET: DX 0.000507897 0.00101579 DU -0.397747 0.788962 DUDX -1264.41 -220.762 1872.21 PRESSURE: 3803 -4302.29 -80.0298 -60.4845 -80.0298 -4281.74 14.019 -60.4845 14.019 -3892.02 GPRESSURE: 3803 -4304.75 -76.3354 -62.1135 -77.2024 -4284.82 12.9937 -61.7226 15.9682 -3896.43 ENERGY: 3803 2611.3963 3621.9268 5548.2773 9.1516 -91357.6484 2534.2421 0.0000 0.0000 0.0000 -77032.6544 0.0000 -77032.6544 -77032.6544 0.0000 -4158.6820 -4162.0023 329585.6008 -4158.6820 -4162.0023 LINE MINIMIZER BRACKET: DX 0.00011241 0.000903383 DU -0.00660069 0.795563 DUDX -220.762 10.4272 1872.21 PRESSURE: 3804 -4302.25 -80.0254 -60.484 -80.0254 -4281.73 14.0181 -60.484 14.0181 -3892.01 GPRESSURE: 3804 -4304.75 -76.3217 -62.1053 -77.1938 -4284.86 12.9993 -61.7201 15.9631 -3896.43 ENERGY: 3804 2611.3895 3621.9043 5548.2786 9.1504 -91357.5949 2534.2212 0.0000 0.0000 0.0000 -77032.6509 0.0000 -77032.6509 -77032.6509 0.0000 -4158.6627 -4162.0113 329585.6008 -4158.6627 -4162.0113 LINE MINIMIZER BRACKET: DX 1.1241e-05 0.000903383 DU -0.00351121 0.795563 DUDX -12.6874 10.4272 1872.21 PRESSURE: 3805 -4302.28 -80.0311 -60.4853 -80.0311 -4281.73 14.0191 -60.4853 14.0191 -3892.02 GPRESSURE: 3805 -4304.75 -76.336 -62.1135 -77.2031 -4284.83 12.9944 -61.7231 15.968 -3896.43 ENERGY: 3805 2611.3956 3621.9245 5548.2774 9.1515 -91357.6417 2534.2400 0.0000 0.0000 0.0000 -77032.6526 0.0000 -77032.6526 -77032.6526 0.0000 -4158.6783 -4162.0015 329585.6008 -4158.6783 -4162.0015 LINE MINIMIZER BRACKET: DX 1.1241e-06 0.000903383 DU -0.00175052 0.795563 DUDX 8.11756 10.4272 1872.21 PRESSURE: 3806 -4302.29 -80.0298 -60.4845 -80.0298 -4281.74 14.019 -60.4845 14.019 -3892.02 GPRESSURE: 3806 -4304.75 -76.3354 -62.1135 -77.2024 -4284.82 12.9937 -61.7226 15.9682 -3896.43 ENERGY: 3806 2611.3963 3621.9268 5548.2773 9.1516 -91357.6484 2534.2421 0.0000 0.0000 0.0000 -77032.6544 0.0000 -77032.6544 -77032.6544 0.0000 -4158.6820 -4162.0023 329585.6008 -4158.6820 -4162.0023 LINE MINIMIZER REDUCING GRADIENT FROM 2563.63 TO 2.56363 PRESSURE: 3807 -4303.12 -78.8187 -59.9456 -78.8187 -4283.57 14.0856 -59.9456 14.0856 -3893.29 GPRESSURE: 3807 -4305.02 -76.0775 -61.2988 -76.4155 -4286.22 12.3507 -61.0135 15.8802 -3897.55 ENERGY: 3807 2610.9911 3621.7892 5548.2192 9.1575 -91358.9108 2535.1308 0.0000 0.0000 0.0000 -77033.6229 0.0000 -77033.6229 -77033.6229 0.0000 -4159.9932 -4162.9323 329585.6008 -4159.9932 -4162.9323 PRESSURE: 3808 -4304.62 -77.6589 -59.3752 -77.6589 -4285.94 14.0988 -59.3752 14.0988 -3895.16 GPRESSURE: 3808 -4305.47 -75.8397 -60.4612 -75.6436 -4287.67 11.6415 -60.2832 15.7232 -3898.81 ENERGY: 3808 2610.9993 3621.7809 5548.1697 9.1758 -91360.2331 2536.0467 0.0000 0.0000 0.0000 -77034.0608 0.0000 -77034.0608 -77034.0608 0.0000 -4161.9069 -4163.9835 329585.6008 -4161.9069 -4163.9835 PRESSURE: 3809 -4309.13 -75.4012 -58.211 -75.4012 -4292.36 14.1883 -58.211 14.1883 -3900.12 GPRESSURE: 3809 -4306.41 -75.3275 -58.7919 -74.0616 -4290.78 10.2416 -58.8248 15.4325 -3901.12 ENERGY: 3809 2612.2579 3622.1522 5548.0966 9.2492 -91362.7682 2537.9616 0.0000 0.0000 0.0000 -77033.0508 0.0000 -77033.0508 -77033.0508 0.0000 -4167.2030 -4166.1040 329585.6008 -4167.2030 -4166.1040 LINE MINIMIZER BRACKET: DX 0.000490996 0.000981991 DU -0.437928 1.01002 DUDX -1369.49 -173.358 2228.24 PRESSURE: 3810 -4304.97 -77.4241 -59.2434 -77.4241 -4286.49 14.1118 -59.2434 14.1118 -3895.55 GPRESSURE: 3810 -4305.55 -75.7833 -60.2783 -75.4799 -4287.98 11.5065 -60.1189 15.7008 -3899.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 2611.0506 3621.7948 5548.1608 9.1809 -91360.4846 2536.2332 0.0000 0.0000 0.0000 -77034.0644 0.0000 -77034.0644 -77034.0644 0.0000 -4162.3384 -4164.1838 329585.6008 -4162.3384 -4164.1838 LINE MINIMIZER BRACKET: DX 9.81991e-05 0.000883792 DU -0.00357323 1.01359 DUDX -173.358 66.1065 2228.24 PRESSURE: 3811 -4304.85 -77.5022 -59.282 -77.5022 -4286.3 14.1025 -59.282 14.1025 -3895.42 GPRESSURE: 3811 -4305.52 -75.8039 -60.3321 -75.535 -4287.87 11.5451 -60.1676 15.7031 -3898.95 ENERGY: 3811 2611.0322 3621.7897 5548.1636 9.1792 -91360.3974 2536.1729 0.0000 0.0000 0.0000 -77034.0597 0.0000 -77034.0597 -77034.0597 0.0000 -4162.1897 -4164.1117 329585.6008 -4162.1897 -4164.1117 LINE MINIMIZER BRACKET: DX 3.16682e-05 0.000883792 DU -0.00469322 1.01359 DUDX -11.1357 66.1065 2228.24 PRESSURE: 3812 -4304.96 -77.4348 -59.2503 -77.4348 -4286.47 14.1097 -59.2503 14.1097 -3895.53 GPRESSURE: 3812 -4305.55 -75.7854 -60.2875 -75.4872 -4287.96 11.5116 -60.1275 15.7009 -3899 ENERGY: 3812 2611.0476 3621.7939 5548.1612 9.1806 -91360.4717 2536.2239 0.0000 0.0000 0.0000 -77034.0644 0.0000 -77034.0644 -77034.0644 0.0000 -4162.3160 -4164.1733 329585.6008 -4162.3160 -4164.1733 LINE MINIMIZER BRACKET: DX 2.67839e-05 4.8843e-06 DU -0.00474034 4.71202e-05 DUDX -11.1357 54.2015 66.1065 PRESSURE: 3813 -4304.94 -77.4467 -59.253 -77.4467 -4286.45 14.1077 -59.253 14.1077 -3895.51 GPRESSURE: 3813 -4305.55 -75.7914 -60.2917 -75.4967 -4287.95 11.5144 -60.1309 15.7002 -3899 ENERGY: 3813 2611.0458 3621.7934 5548.1615 9.1805 -91360.4627 2536.2179 0.0000 0.0000 0.0000 -77034.0637 0.0000 -77034.0637 -77034.0637 0.0000 -4162.3008 -4164.1657 329585.6008 -4162.3008 -4164.1657 LINE MINIMIZER BRACKET: DX 3.13973e-06 4.8843e-06 DU -0.000740335 4.71202e-05 DUDX 46.5307 54.2015 66.1065 PRESSURE: 3814 -4304.96 -77.4348 -59.2503 -77.4348 -4286.47 14.1097 -59.2503 14.1097 -3895.53 GPRESSURE: 3814 -4305.55 -75.7854 -60.2875 -75.4872 -4287.96 11.5116 -60.1275 15.7009 -3899 ENERGY: 3814 2611.0476 3621.7939 5548.1612 9.1806 -91360.4717 2536.2239 0.0000 0.0000 0.0000 -77034.0644 0.0000 -77034.0644 -77034.0644 0.0000 -4162.3160 -4164.1733 329585.6008 -4162.3160 -4164.1733 LINE MINIMIZER REDUCING GRADIENT FROM 2831 TO 2.831 PRESSURE: 3815 -4304.78 -76.9023 -58.8895 -76.9023 -4289.46 15.2644 -58.8895 15.2644 -3891.52 GPRESSURE: 3815 -4304.9 -75.6931 -59.6496 -75.3593 -4291.07 12.2645 -59.8505 17.1733 -3894.88 ENERGY: 3815 2611.1591 3620.9227 5548.1368 9.1420 -91361.5697 2537.1858 0.0000 0.0000 0.0000 -77035.0233 0.0000 -77035.0233 -77035.0233 0.0000 -4161.9188 -4163.6162 329585.6008 -4161.9188 -4163.6162 PRESSURE: 3816 -4305.26 -76.4371 -58.5886 -76.4371 -4293.08 16.3776 -58.5886 16.3776 -3888.16 GPRESSURE: 3816 -4304.38 -75.6371 -59.0794 -75.2606 -4294.26 12.9509 -59.6418 18.5882 -3890.9 ENERGY: 3816 2611.7066 3620.2082 5548.1220 9.1167 -91362.7186 2538.1757 0.0000 0.0000 0.0000 -77035.3895 0.0000 -77035.3895 -77035.3895 0.0000 -4162.1690 -4163.1808 329585.6008 -4162.1690 -4163.1808 PRESSURE: 3817 -4308.05 -75.5898 -57.8626 -75.5898 -4301.96 18.7164 -57.8626 18.7164 -3883.22 GPRESSURE: 3817 -4303.52 -75.5027 -57.8223 -75.031 -4300.68 14.3771 -59.1301 21.4671 -3883.17 ENERGY: 3817 2614.1114 3619.2497 5548.1213 9.1053 -91364.9976 2540.2415 0.0000 0.0000 0.0000 -77034.1684 0.0000 -77034.1684 -77034.1684 0.0000 -4164.4085 -4162.4591 329585.6008 -4164.4085 -4162.4591 LINE MINIMIZER BRACKET: DX 0.000460834 0.000921669 DU -0.366167 1.22107 DUDX -1444.88 -56.6572 2727.3 PRESSURE: 3818 -4305.44 -76.3577 -58.5076 -76.3577 -4293.86 16.6004 -58.5076 16.6004 -3887.59 GPRESSURE: 3818 -4304.29 -75.6352 -58.945 -75.2495 -4294.89 13.0857 -59.5807 18.8702 -3890.14 ENERGY: 3818 2611.8685 3620.0841 5548.1202 9.1132 -91362.9528 2538.3770 0.0000 0.0000 0.0000 -77035.3898 0.0000 -77035.3898 -77035.3898 0.0000 -4162.2946 -4163.1052 329585.6008 -4162.2946 -4163.1052 LINE MINIMIZER BRACKET: DX 9.21669e-05 0.000829502 DU -0.000327468 1.2214 DUDX -56.6572 221.296 2727.3 PRESSURE: 3819 -4305.37 -76.3999 -58.5469 -76.3999 -4293.49 16.4922 -58.5469 16.4922 -3887.88 GPRESSURE: 3819 -4304.36 -75.6399 -59.0099 -75.2577 -4294.6 13.0205 -59.6098 18.7335 -3890.52 ENERGY: 3819 2611.7866 3620.1444 5548.1210 9.1149 -91362.8528 2538.2778 0.0000 0.0000 0.0000 -77035.4081 0.0000 -77035.4081 -77035.4081 0.0000 -4162.2478 -4163.1599 329585.6008 -4162.2478 -4163.1599 LINE MINIMIZER BRACKET: DX 4.68116e-05 4.53552e-05 DU -0.0186288 0.0183014 DUDX -56.6572 84.438 221.296 PRESSURE: 3820 -4305.36 -76.4036 -58.5577 -76.4036 -4293.45 16.4843 -58.5577 16.4843 -3887.89 GPRESSURE: 3820 -4304.35 -75.6396 -59.0233 -75.2576 -4294.56 13.0166 -59.6192 18.7225 -3890.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 2611.7784 3620.1507 5548.1211 9.1151 -91362.8326 2538.2676 0.0000 0.0000 0.0000 -77035.3997 0.0000 -77035.3997 -77035.3997 0.0000 -4162.2316 -4163.1540 329585.6008 -4162.2316 -4163.1540 LINE MINIMIZER BRACKET: DX 4.68116e-06 4.53552e-05 DU -0.00836333 0.0183014 DUDX 70.3555 84.438 221.296 PRESSURE: 3821 -4305.37 -76.3999 -58.5469 -76.3999 -4293.49 16.4922 -58.5469 16.4922 -3887.88 GPRESSURE: 3821 -4304.36 -75.6399 -59.0099 -75.2577 -4294.6 13.0205 -59.6098 18.7335 -3890.52 ENERGY: 3821 2611.7866 3620.1444 5548.1210 9.1149 -91362.8528 2538.2778 0.0000 0.0000 0.0000 -77035.4081 0.0000 -77035.4081 -77035.4081 0.0000 -4162.2478 -4163.1599 329585.6008 -4162.2478 -4163.1599 LINE MINIMIZER REDUCING GRADIENT FROM 2487.43 TO 2.48743 PRESSURE: 3822 -4307.39 -77.5565 -58.1665 -77.5565 -4295.17 18.3346 -58.1665 18.3346 -3893.19 GPRESSURE: 3822 -4303.95 -77.0374 -58.3044 -76.5173 -4294.89 14.7557 -58.7604 20.9224 -3892.68 ENERGY: 3822 2612.1032 3619.1338 5548.1534 9.0630 -91364.0942 2539.3517 0.0000 0.0000 0.0000 -77036.2890 0.0000 -77036.2890 -77036.2890 0.0000 -4165.2507 -4163.8423 329585.6008 -4165.2507 -4163.8423 PRESSURE: 3823 -4310.07 -78.7895 -57.8318 -78.7895 -4297.38 20.2012 -57.8318 20.2012 -3899 GPRESSURE: 3823 -4303.73 -78.487 -57.6515 -77.8241 -4295.25 16.4998 -57.9673 23.1229 -3894.89 ENERGY: 3823 2612.8310 3618.2772 5548.1997 9.0319 -91365.3692 2540.4474 0.0000 0.0000 0.0000 -77036.5821 0.0000 -77036.5821 -77036.5821 0.0000 -4168.8140 -4164.6275 329585.6008 -4168.8140 -4164.6275 PRESSURE: 3824 -4316.72 -81.2547 -57.1006 -81.2547 -4303.25 23.8693 -57.1006 23.8693 -3912.23 GPRESSURE: 3824 -4303.24 -81.3027 -56.3246 -80.3461 -4296.04 19.8787 -56.3583 27.3946 -3899.59 ENERGY: 3824 2615.5222 3617.0259 5548.3331 9.0319 -91367.8308 2542.7061 0.0000 0.0000 0.0000 -77035.2117 0.0000 -77035.2117 -77035.2117 0.0000 -4177.3994 -4166.2928 329585.6008 -4177.3994 -4166.2928 LINE MINIMIZER BRACKET: DX 0.000487033 0.000974065 DU -0.29303 1.37041 DUDX -1218.12 52.6635 2601.58 PRESSURE: 3825 -4309.79 -78.6583 -57.8709 -78.6583 -4297.15 19.9962 -57.8709 19.9962 -3898.41 GPRESSURE: 3825 -4303.76 -78.335 -57.7226 -77.6883 -4295.23 16.3088 -58.0528 22.8861 -3894.69 ENERGY: 3825 2612.7397 3618.3559 5548.1944 9.0340 -91365.2551 2540.3368 0.0000 0.0000 0.0000 -77036.5941 0.0000 -77036.5941 -77036.5941 0.0000 -4168.4499 -4164.5617 329585.6008 -4168.4499 -4164.5617 LINE MINIMIZER BRACKET: DX 0.000438329 4.87033e-05 DU -0.305101 0.0120714 DUDX -1218.12 -74.4963 52.6635 PRESSURE: 3826 -4309.82 -78.6721 -57.8682 -78.6721 -4297.19 20.0184 -57.8682 20.0184 -3898.48 GPRESSURE: 3826 -4303.76 -78.351 -57.7162 -77.7023 -4295.24 16.3293 -58.0447 22.912 -3894.71 ENERGY: 3826 2612.7500 3618.3468 5548.1950 9.0338 -91365.2699 2540.3496 0.0000 0.0000 0.0000 -77036.5947 0.0000 -77036.5947 -77036.5947 0.0000 -4168.4937 -4164.5714 329585.6008 -4168.4937 -4164.5714 LINE MINIMIZER BRACKET: DX 5.6277e-06 4.30756e-05 DU -0.000543179 0.0126146 DUDX -74.4963 -59.8227 52.6635 PRESSURE: 3827 -4309.84 -78.6827 -57.869 -78.6827 -4297.21 20.038 -57.869 20.038 -3898.52 GPRESSURE: 3827 -4303.75 -78.3635 -57.7144 -77.7138 -4295.24 16.3477 -58.0413 22.9348 -3894.72 ENERGY: 3827 2612.7580 3618.3398 5548.1955 9.0336 -91365.2771 2540.3593 0.0000 0.0000 0.0000 -77036.5909 0.0000 -77036.5909 -77036.5909 0.0000 -4168.5222 -4164.5737 329585.6008 -4168.5222 -4164.5737 LINE MINIMIZER BRACKET: DX 5.6277e-06 4.30756e-06 DU -0.000543179 0.00378252 DUDX -74.4963 -59.8227 -48.5799 PRESSURE: 3828 -4309.82 -78.6721 -57.8682 -78.6721 -4297.19 20.0184 -57.8682 20.0184 -3898.48 GPRESSURE: 3828 -4303.76 -78.351 -57.7162 -77.7023 -4295.24 16.3293 -58.0447 22.912 -3894.71 ENERGY: 3828 2612.7500 3618.3468 5548.1950 9.0338 -91365.2699 2540.3496 0.0000 0.0000 0.0000 -77036.5947 0.0000 -77036.5947 -77036.5947 0.0000 -4168.4937 -4164.5714 329585.6008 -4168.4937 -4164.5714 LINE MINIMIZER REDUCING GRADIENT FROM 2192.1 TO 2.1921 PRESSURE: 3829 -4310.38 -78.339 -58.9031 -78.339 -4295.59 19.3633 -58.9031 19.3633 -3900.51 GPRESSURE: 3829 -4301.34 -78.4135 -58.279 -77.5229 -4291.81 15.0682 -58.3612 21.7574 -3894.8 ENERGY: 3829 2613.1403 3617.4094 5548.2470 8.9780 -91366.4110 2541.2137 0.0000 0.0000 0.0000 -77037.4227 0.0000 -77037.4227 -77037.4227 0.0000 -4168.8275 -4162.6501 329585.6008 -4168.8275 -4162.6501 PRESSURE: 3830 -4311.34 -78.0233 -59.8477 -78.0233 -4294.44 18.7309 -59.8477 18.7309 -3903.04 GPRESSURE: 3830 -4298.92 -78.4708 -58.7576 -77.3358 -4288.45 13.8187 -58.5933 20.6072 -3895.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 2613.9654 3616.6200 5548.3089 8.9348 -91367.5531 2542.0924 0.0000 0.0000 0.0000 -77037.6316 0.0000 -77037.6316 -77037.6316 0.0000 -4169.6055 -4160.7903 329585.6008 -4169.6055 -4160.7903 PRESSURE: 3831 -4314.78 -77.4439 -61.7424 -77.4439 -4293.49 17.526 -61.7424 17.526 -3909.42 GPRESSURE: 3831 -4294.46 -78.5623 -59.7535 -76.9419 -4281.92 11.3457 -59.0889 18.334 -3895.63 ENERGY: 3831 2616.9197 3615.4851 5548.4625 8.8865 -91369.9006 2543.8948 0.0000 0.0000 0.0000 -77036.2521 0.0000 -77036.2521 -77036.2521 0.0000 -4172.5631 -4157.3371 329585.6008 -4172.5631 -4157.3371 LINE MINIMIZER BRACKET: DX 0.00052723 0.00105446 DU -0.208935 1.37954 DUDX -1021.24 150.288 2495.18 PRESSURE: 3832 -4311.18 -78.05 -59.7306 -78.05 -4294.61 18.8157 -59.7306 18.8157 -3902.68 GPRESSURE: 3832 -4299.25 -78.4465 -58.7053 -77.3467 -4288.94 13.9894 -58.5734 20.764 -3895 ENERGY: 3832 2613.8262 3616.7197 5548.2998 8.9400 -91367.4115 2541.9707 0.0000 0.0000 0.0000 -77037.6550 0.0000 -77037.6550 -77037.6550 0.0000 -4169.4903 -4161.0601 329585.6008 -4169.4903 -4161.0601 LINE MINIMIZER BRACKET: DX 0.000454746 7.24841e-05 DU -0.232366 0.0234311 DUDX -1021.24 -10.8355 150.288 PRESSURE: 3833 -4311.19 -78.0477 -59.7412 -78.0477 -4294.59 18.8156 -59.7412 18.8156 -3902.71 GPRESSURE: 3833 -4299.21 -78.4493 -58.7091 -77.346 -4288.89 13.9807 -58.5743 20.7565 -3894.99 ENERGY: 3833 2613.8398 3616.7096 5548.3007 8.9395 -91367.4244 2541.9828 0.0000 0.0000 0.0000 -77037.6520 0.0000 -77037.6520 -77037.6520 0.0000 -4169.5000 -4161.0316 329585.6008 -4169.5000 -4161.0316 LINE MINIMIZER BRACKET: DX 0.000454746 7.24841e-06 DU -0.232366 0.00303382 DUDX -1021.24 -10.8355 5.28393 PRESSURE: 3834 -4311.18 -78.0515 -59.7321 -78.0515 -4294.61 18.8146 -59.7321 18.8146 -3902.69 GPRESSURE: 3834 -4299.24 -78.4484 -58.7063 -77.3481 -4288.94 13.9873 -58.574 20.7621 -3895 ENERGY: 3834 2613.8276 3616.7187 5548.2999 8.9399 -91367.4142 2541.9719 0.0000 0.0000 0.0000 -77037.6562 0.0000 -77037.6562 -77037.6562 0.0000 -4169.4930 -4161.0589 329585.6008 -4169.4930 -4161.0589 LINE MINIMIZER BRACKET: DX 7.24841e-07 6.52357e-06 DU -0.00118865 0.00422247 DUDX -10.8355 -9.23444 5.28393 PRESSURE: 3835 -4311.19 -78.0523 -59.7336 -78.0523 -4294.61 18.8135 -59.7336 18.8135 -3902.69 GPRESSURE: 3835 -4299.24 -78.4497 -58.707 -77.3491 -4288.93 13.9855 -58.5746 20.7603 -3895 ENERGY: 3835 2613.8288 3616.7178 5548.3000 8.9399 -91367.4166 2541.9730 0.0000 0.0000 0.0000 -77037.6571 0.0000 -77037.6571 -77037.6571 0.0000 -4169.4953 -4161.0577 329585.6008 -4169.4953 -4161.0577 LINE MINIMIZER BRACKET: DX 6.52357e-07 5.87121e-06 DU -0.000908728 0.0051312 DUDX -9.23444 -7.78603 5.28393 PRESSURE: 3836 -4311.18 -78.0542 -59.7379 -78.0542 -4294.61 18.8153 -59.7379 18.8153 -3902.69 GPRESSURE: 3836 -4299.24 -78.452 -58.7107 -77.3511 -4288.93 13.9867 -58.578 20.7616 -3894.99 ENERGY: 3836 2613.8299 3616.7170 5548.3000 8.9398 -91367.4155 2541.9740 0.0000 0.0000 0.0000 -77037.6548 0.0000 -77037.6548 -77037.6548 0.0000 -4169.4936 -4161.0530 329585.6008 -4169.4936 -4161.0530 LINE MINIMIZER BRACKET: DX 6.52357e-07 5.87121e-07 DU -0.000908728 0.00234924 DUDX -9.23444 -7.78603 -6.46281 PRESSURE: 3837 -4311.19 -78.0523 -59.7336 -78.0523 -4294.61 18.8135 -59.7336 18.8135 -3902.69 GPRESSURE: 3837 -4299.24 -78.4497 -58.707 -77.3491 -4288.93 13.9855 -58.5746 20.7603 -3895 ENERGY: 3837 2613.8288 3616.7178 5548.3000 8.9399 -91367.4166 2541.9730 0.0000 0.0000 0.0000 -77037.6571 0.0000 -77037.6571 -77037.6571 0.0000 -4169.4953 -4161.0577 329585.6008 -4169.4953 -4161.0577 LINE MINIMIZER REDUCING GRADIENT FROM 2139.43 TO 2.13943 PRESSURE: 3838 -4308.09 -77.0518 -60.0438 -77.0518 -4290.65 18.4686 -60.0438 18.4686 -3897.05 GPRESSURE: 3838 -4296.12 -77.9261 -58.5193 -77.0357 -4285.32 13.0537 -58.7895 19.9554 -3890 ENERGY: 3838 2614.0716 3616.0173 5548.3109 8.8995 -91368.3662 2542.5246 0.0000 0.0000 0.0000 -77038.5423 0.0000 -77038.5423 -77038.5423 0.0000 -4165.2617 -4157.1500 329585.6008 -4165.2617 -4157.1500 PRESSURE: 3839 -4305.41 -76.0735 -60.3945 -76.0735 -4287.21 18.1751 -60.3945 18.1751 -3891.87 GPRESSURE: 3839 -4293.07 -77.3977 -58.3783 -76.7122 -4281.88 12.1606 -59.0512 19.1851 -3885.11 ENERGY: 3839 2614.6039 3615.4150 5548.3284 8.8692 -91369.3662 2543.0890 0.0000 0.0000 0.0000 -77039.0607 0.0000 -77039.0607 -77039.0607 0.0000 -4161.4944 -4153.3523 329585.6008 -4161.4944 -4153.3523 PRESSURE: 3840 -4301.24 -74.2452 -61.0321 -74.2452 -4281.45 17.6069 -61.0321 17.6069 -3882.69 GPRESSURE: 3840 -4287.06 -76.3948 -58.0572 -76.1152 -4275.03 10.3426 -59.5381 17.6129 -3875.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 2616.5372 3614.5048 5548.3832 8.8386 -91371.3170 2544.2571 0.0000 0.0000 0.0000 -77038.7962 0.0000 -77038.7962 -77038.7962 0.0000 -4155.1244 -4145.8502 329585.6008 -4155.1244 -4145.8502 LINE MINIMIZER BRACKET: DX 0.000522711 0.00104542 DU -0.518442 0.264527 DUDX -1345.29 -550.813 1041.14 PRESSURE: 3841 -4303.71 -75.4191 -60.614 -75.4191 -4284.97 17.9904 -60.614 17.9904 -3888.51 GPRESSURE: 3841 -4290.9 -77.0331 -58.2666 -76.4895 -4279.43 11.5528 -59.2157 18.6613 -3881.75 ENERGY: 3841 2615.1357 3615.0590 5548.3442 8.8542 -91369.9792 2543.4832 0.0000 0.0000 0.0000 -77039.1029 0.0000 -77039.1029 -77039.1029 0.0000 -4159.0636 -4150.6937 329585.6008 -4159.0636 -4150.6937 LINE MINIMIZER BRACKET: DX 0.000358173 0.00068725 DU -0.0421852 0.306712 DUDX -550.813 -5.91993 1041.14 PRESSURE: 3842 -4303.43 -75.3079 -60.6717 -75.3079 -4284.62 17.9739 -60.6717 17.9739 -3887.87 GPRESSURE: 3842 -4290.51 -76.978 -58.2612 -76.4592 -4279.02 11.4575 -59.2615 18.579 -3881.09 ENERGY: 3842 2615.2533 3614.9959 5548.3476 8.8519 -91370.1150 2543.5595 0.0000 0.0000 0.0000 -77039.1067 0.0000 -77039.1067 -77039.1067 0.0000 -4158.6404 -4150.2076 329585.6008 -4158.6404 -4150.2076 LINE MINIMIZER BRACKET: DX 6.8725e-05 0.000618525 DU -0.00381834 0.310531 DUDX -5.91993 98.7559 1041.14 PRESSURE: 3843 -4303.52 -75.343 -60.6552 -75.343 -4284.74 17.9713 -60.6552 17.9713 -3888.07 GPRESSURE: 3843 -4290.63 -76.9953 -58.2646 -76.4691 -4279.16 11.4793 -59.2487 18.5966 -3881.29 ENERGY: 3843 2615.2152 3615.0159 5548.3465 8.8526 -91370.0703 2543.5351 0.0000 0.0000 0.0000 -77039.1051 0.0000 -77039.1051 -77039.1051 0.0000 -4158.7736 -4150.3619 329585.6008 -4158.7736 -4150.3619 LINE MINIMIZER BRACKET: DX 2.19906e-05 0.000618525 DU -0.00167491 0.310531 DUDX 65.2941 98.7559 1041.14 PRESSURE: 3844 -4303.43 -75.3079 -60.6717 -75.3079 -4284.62 17.9739 -60.6717 17.9739 -3887.87 GPRESSURE: 3844 -4290.51 -76.978 -58.2612 -76.4592 -4279.02 11.4575 -59.2615 18.579 -3881.09 ENERGY: 3844 2615.2533 3614.9959 5548.3476 8.8519 -91370.1150 2543.5595 0.0000 0.0000 0.0000 -77039.1067 0.0000 -77039.1067 -77039.1067 0.0000 -4158.6404 -4150.2076 329585.6008 -4158.6404 -4150.2076 LINE MINIMIZER REDUCING GRADIENT FROM 4050.98 TO 4.05098 PRESSURE: 3845 -4301.44 -75.4413 -59.4165 -75.4413 -4283.61 19.142 -59.4165 19.142 -3892 GPRESSURE: 3845 -4290.98 -77.2093 -56.9511 -76.8304 -4280.7 12.8456 -58.6904 19.7255 -3884.78 ENERGY: 3845 2614.7581 3614.6623 5548.3078 8.9006 -91371.7306 2544.4632 0.0000 0.0000 0.0000 -77040.6385 0.0000 -77040.6385 -77040.6385 0.0000 -4159.0153 -4152.1539 329585.6008 -4159.0153 -4152.1539 PRESSURE: 3846 -4300.26 -75.5756 -58.2243 -75.5756 -4283.35 20.4126 -58.2243 20.4126 -3896.87 GPRESSURE: 3846 -4291.55 -77.3921 -55.7217 -77.1568 -4282.45 14.3056 -58.1951 20.9457 -3888.53 ENERGY: 3846 2614.9067 3614.4846 5548.2811 8.9697 -91373.3229 2545.3947 0.0000 0.0000 0.0000 -77041.2859 0.0000 -77041.2859 -77041.2859 0.0000 -4160.1593 -4154.1770 329585.6008 -4160.1593 -4154.1770 PRESSURE: 3847 -4300.3 -76.0132 -55.6811 -76.0132 -4285.29 22.8927 -55.6811 22.8927 -3909.25 GPRESSURE: 3847 -4292.99 -77.8147 -53.1422 -77.8439 -4286.32 17.0964 -57.1045 23.2274 -3896.64 ENERGY: 3847 2617.1435 3614.5980 5548.2670 9.1701 -91376.6028 2547.3442 0.0000 0.0000 0.0000 -77040.0800 0.0000 -77040.0800 -77040.0800 0.0000 -4164.9471 -4158.6538 329585.6008 -4164.9471 -4158.6538 LINE MINIMIZER BRACKET: DX 0.000483534 0.000967068 DU -0.647381 1.20597 DUDX -2279.88 -503.101 3074.49 PRESSURE: 3848 -4300.08 -75.6509 -57.8472 -75.6509 -4283.47 20.7739 -57.8472 20.7739 -3898.48 GPRESSURE: 3848 -4291.75 -77.4719 -55.3358 -77.2783 -4283.01 14.7184 -58.0219 21.2841 -3889.7 ENERGY: 3848 2615.0688 3614.4625 5548.2759 8.9934 -91373.8140 2545.6678 0.0000 0.0000 0.0000 -77041.3457 0.0000 -77041.3457 -77041.3457 0.0000 -4160.6746 -4154.8193 329585.6008 -4160.6746 -4154.8193 LINE MINIMIZER BRACKET: DX 0.000138999 0.000828069 DU -0.0597345 1.2657 DUDX -503.101 9.10569 3074.49 PRESSURE: 3849 -4300.09 -75.6312 -57.878 -75.6312 -4283.46 20.7393 -57.878 20.7393 -3898.31 GPRESSURE: 3849 -4291.72 -77.4519 -55.3677 -77.2547 -4282.96 14.678 -58.0325 21.252 -3889.58 ENERGY: 3849 2615.0502 3614.4641 5548.2763 8.9910 -91373.7634 2545.6404 0.0000 0.0000 0.0000 -77041.3414 0.0000 -77041.3414 -77041.3414 0.0000 -4160.6184 -4154.7530 329585.6008 -4160.6184 -4154.7530 LINE MINIMIZER BRACKET: DX 1.38999e-05 0.000828069 DU -0.00422359 1.2657 DUDX -42.1288 9.10569 3074.49 PRESSURE: 3850 -4300.08 -75.648 -57.848 -75.648 -4283.47 20.7683 -57.848 20.7683 -3898.46 GPRESSURE: 3850 -4291.75 -77.469 -55.3369 -77.275 -4283.01 14.7121 -58.0206 21.2786 -3889.69 TIMING: 3850 CPU: 1514.63, 0.384954/step Wall: 1514.63, 0.384954/step, 0.0160397 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3850 2615.0669 3614.4626 5548.2759 8.9932 -91373.8108 2545.6650 0.0000 0.0000 0.0000 -77041.3472 0.0000 -77041.3472 -77041.3472 0.0000 -4160.6712 -4154.8150 329585.6008 -4160.6712 -4154.8150 LINE MINIMIZER BRACKET: DX 1.25099e-05 1.38999e-06 DU -0.00573166 0.00150807 DUDX -42.1288 3.96522 9.10569 LINE MINIMIZER REDUCING GRADIENT FROM 4200.46 TO 4.20046 PRESSURE: 3851 -4297.74 -74.0335 -57.4837 -74.0335 -4282.21 19.2361 -57.4837 19.2361 -3888.92 GPRESSURE: 3851 -4291.6 -75.1105 -55.5497 -75.0035 -4283.43 13.6191 -58.6714 19.2363 -3883.9 ENERGY: 3851 2614.8462 3614.4735 5548.1871 9.0468 -91375.8932 2546.4475 0.0000 0.0000 0.0000 -77042.8920 0.0000 -77042.8920 -77042.8920 0.0000 -4156.2883 -4152.9763 329585.6008 -4156.2883 -4152.9763 PRESSURE: 3852 -4296.32 -72.3848 -57.0285 -72.3848 -4281.71 17.7789 -57.0285 17.7789 -3880.22 GPRESSURE: 3852 -4291.66 -72.6806 -55.6888 -72.6563 -4283.9 12.5675 -59.2571 17.2368 -3878.25 ENERGY: 3852 2615.3564 3614.6604 5548.1074 9.1097 -91377.9977 2547.2622 0.0000 0.0000 0.0000 -77043.5015 0.0000 -77043.5015 -77043.5015 0.0000 -4152.7523 -4151.2693 329585.6008 -4152.7523 -4151.2693 PRESSURE: 3853 -4295.98 -69.1894 -56.1072 -69.1894 -4283.38 14.9011 -56.1072 14.9011 -3865.22 GPRESSURE: 3853 -4292.1 -67.8151 -56.0074 -67.9524 -4285.36 10.436 -60.4605 13.2019 -3867.2 ENERGY: 3853 2618.5715 3615.5627 5547.9758 9.2628 -91382.2509 2548.9915 0.0000 0.0000 0.0000 -77041.8865 0.0000 -77041.8865 -77041.8865 0.0000 -4148.1928 -4148.2217 329585.6008 -4148.1928 -4148.2217 LINE MINIMIZER BRACKET: DX 0.00048312 0.000966239 DU -0.60944 1.61493 DUDX -2223.39 -244.415 3726.01 PRESSURE: 3854 -4296.15 -72.0734 -56.9063 -72.0734 -4281.72 17.4601 -56.9063 17.4601 -3878.56 GPRESSURE: 3854 -4291.69 -72.207 -55.6848 -72.201 -4284.02 12.3291 -59.3443 16.8084 -3877.12 ENERGY: 3854 2615.5461 3614.7189 5548.0926 9.1234 -91378.4204 2547.4291 0.0000 0.0000 0.0000 -77043.5102 0.0000 -77043.5102 -77043.5102 0.0000 -4152.1456 -4150.9418 329585.6008 -4152.1456 -4150.9418 LINE MINIMIZER BRACKET: DX 9.66239e-05 0.000869616 DU -0.0087636 1.6237 DUDX -244.415 151.755 3726.01 PRESSURE: 3855 -4296.2 -72.1587 -56.9448 -72.1587 -4281.74 17.5646 -56.9448 17.5646 -3879.09 GPRESSURE: 3855 -4291.68 -72.343 -55.6855 -72.3311 -4284 12.4086 -59.3169 16.9467 -3877.48 ENERGY: 3855 2615.4836 3614.6999 5548.0972 9.1191 -91378.2985 2547.3768 0.0000 0.0000 0.0000 -77043.5220 0.0000 -77043.5220 -77043.5220 0.0000 -4152.3442 -4151.0561 329585.6008 -4152.3442 -4151.0561 LINE MINIMIZER BRACKET: DX 6.63847e-05 3.02392e-05 DU -0.0205317 0.0117681 DUDX -244.415 27.7104 151.755 PRESSURE: 3856 -4296.22 -72.1818 -56.9535 -72.1818 -4281.73 17.5857 -56.9535 17.5857 -3879.2 GPRESSURE: 3856 -4291.68 -72.3772 -55.6856 -72.3641 -4283.99 12.4244 -59.3114 16.9754 -3877.56 ENERGY: 3856 2615.4703 3614.6958 5548.0982 9.1181 -91378.2695 2547.3653 0.0000 0.0000 0.0000 -77043.5218 0.0000 -77043.5218 -77043.5218 0.0000 -4152.3854 -4151.0786 329585.6008 -4152.3854 -4151.0786 LINE MINIMIZER BRACKET: DX 6.63847e-06 3.02392e-05 DU -0.000210879 0.0117681 DUDX 0.487569 27.7104 151.755 PRESSURE: 3857 -4296.2 -72.1587 -56.9448 -72.1587 -4281.74 17.5646 -56.9448 17.5646 -3879.09 GPRESSURE: 3857 -4291.68 -72.343 -55.6855 -72.3311 -4284 12.4086 -59.3169 16.9467 -3877.48 ENERGY: 3857 2615.4836 3614.6999 5548.0972 9.1191 -91378.2985 2547.3768 0.0000 0.0000 0.0000 -77043.5220 0.0000 -77043.5220 -77043.5220 0.0000 -4152.3442 -4151.0561 329585.6008 -4152.3442 -4151.0561 LINE MINIMIZER REDUCING GRADIENT FROM 3468.44 TO 3.46844 PRESSURE: 3858 -4296.02 -74.4227 -55.2809 -74.4227 -4281.1 17.6532 -55.2809 17.6532 -3876.2 GPRESSURE: 3858 -4292.12 -74.5726 -54.2299 -74.2303 -4282.01 13.0614 -57.4189 16.394 -3876.25 ENERGY: 3858 2614.6345 3615.4635 5548.0125 9.1069 -91380.0390 2547.8506 0.0000 0.0000 0.0000 -77044.9710 0.0000 -77044.9710 -77044.9710 0.0000 -4151.1075 -4150.1282 329585.6008 -4151.1075 -4150.1282 PRESSURE: 3859 -4296.43 -76.677 -53.6128 -76.677 -4281.17 17.8089 -53.6128 17.8089 -3874.08 GPRESSURE: 3859 -4292.54 -76.7612 -52.7831 -76.0844 -4280.12 13.7555 -55.5229 15.8809 -3875.19 ENERGY: 3859 2614.3549 3616.4034 5547.9397 9.1127 -91381.7842 2548.3536 0.0000 0.0000 0.0000 -77045.6200 0.0000 -77045.6200 -77045.6200 0.0000 -4150.5603 -4149.2867 329585.6008 -4150.5603 -4149.2867 PRESSURE: 3860 -4299.38 -81.3305 -50.1699 -81.3305 -4283.27 18.0776 -50.1699 18.0776 -3871.69 GPRESSURE: 3860 -4293.71 -81.1993 -49.7998 -79.8288 -4276.5 15.0578 -51.652 14.7399 -3873.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 2615.5035 3618.8121 5547.8300 9.1788 -91385.2160 2549.4491 0.0000 0.0000 0.0000 -77044.4425 0.0000 -77044.4425 -77044.4425 0.0000 -4151.4470 -4147.8000 329585.6008 -4151.4470 -4147.8000 LINE MINIMIZER BRACKET: DX 0.000525829 0.00105166 DU -0.648927 1.17741 DUDX -1942.61 -415.771 2643.19 PRESSURE: 3861 -4296.69 -77.3041 -53.1483 -77.3041 -4281.26 17.8505 -53.1483 17.8505 -3873.56 GPRESSURE: 3861 -4292.7 -77.3653 -52.3812 -76.5943 -4279.57 13.9404 -55.0012 15.7396 -3874.86 ENERGY: 3861 2614.3771 3616.6882 5547.9220 9.1174 -91382.2327 2548.4949 0.0000 0.0000 0.0000 -77045.6331 0.0000 -77045.6331 -77045.6331 0.0000 -4150.5015 -4149.0467 329585.6008 -4150.5015 -4149.0467 LINE MINIMIZER BRACKET: DX 0.000142394 0.000909263 DU -0.0131879 1.1906 DUDX -415.771 -2.26549 2643.19 LINE MINIMIZER REDUCING GRADIENT FROM 3046.94 TO 3.04694 PRESSURE: 3862 -4294.43 -78.5048 -53.5542 -78.5048 -4278.99 18.8232 -53.5542 18.8232 -3881.93 GPRESSURE: 3862 -4290.92 -78.9044 -52.9363 -77.7137 -4277.1 16.2726 -55.3506 17.5447 -3882.37 ENERGY: 3862 2613.2945 3617.9713 5547.9003 9.0917 -91384.3061 2549.2117 0.0000 0.0000 0.0000 -77046.8366 0.0000 -77046.8366 -77046.8366 0.0000 -4151.7805 -4150.1323 329585.6008 -4151.7805 -4150.1323 PRESSURE: 3863 -4292.8 -79.7857 -53.9759 -79.7857 -4277.36 19.7611 -53.9759 19.7611 -3890.89 GPRESSURE: 3863 -4289.26 -80.4975 -53.5197 -78.8899 -4274.75 18.5696 -55.733 19.3058 -3889.96 ENERGY: 3863 2612.9719 3619.4697 5547.8907 9.0889 -91386.3713 2549.9548 0.0000 0.0000 0.0000 -77046.9954 0.0000 -77046.9954 -77046.9954 0.0000 -4153.6843 -4151.3234 329585.6008 -4153.6843 -4151.3234 PRESSURE: 3864 -4291.31 -82.339 -54.7503 -82.339 -4275.91 21.6928 -54.7503 21.6928 -3910.72 GPRESSURE: 3864 -4286.11 -83.6105 -54.6388 -81.1619 -4270.31 23.2079 -56.4601 22.8687 -3905.49 ENERGY: 3864 2614.6086 3623.1131 5547.9075 9.1522 -91390.4347 2551.5213 0.0000 0.0000 0.0000 -77044.1319 0.0000 -77044.1319 -77044.1319 0.0000 -4159.3168 -4153.9701 329585.6008 -4159.3168 -4153.9701 LINE MINIMIZER BRACKET: DX 0.000556296 0.00111259 DU -0.158806 2.86348 DUDX -1192.11 664.575 4386.24 PRESSURE: 3865 -4293.31 -79.3402 -53.807 -79.3402 -4277.9 19.4473 -53.807 19.4473 -3887.69 GPRESSURE: 3865 -4289.84 -79.9452 -53.2924 -78.4854 -4275.6 17.7794 -55.575 18.706 -3887.3 ENERGY: 3865 2612.9983 3618.9211 5547.8927 9.0873 -91385.6656 2549.6919 0.0000 0.0000 0.0000 -77047.0744 0.0000 -77047.0744 -77047.0744 0.0000 -4152.9657 -4150.9128 329585.6008 -4152.9657 -4150.9128 LINE MINIMIZER BRACKET: DX 0.000361726 0.00019457 DU -0.23777 0.0789634 DUDX -1192.11 14.8765 664.575 PRESSURE: 3866 -4293.42 -79.2555 -53.8016 -79.2555 -4278.02 19.3805 -53.8016 19.3805 -3887.13 GPRESSURE: 3866 -4289.95 -79.8409 -53.2757 -78.4058 -4275.77 17.6252 -55.5715 18.5852 -3886.83 ENERGY: 3866 2613.0135 3618.8220 5547.8932 9.0873 -91385.5452 2549.6434 0.0000 0.0000 0.0000 -77047.0859 0.0000 -77047.0859 -77047.0859 0.0000 -4152.8534 -4150.8505 329585.6008 -4152.8534 -4150.8505 LINE MINIMIZER BRACKET: DX 0.000325554 3.61726e-05 DU -0.249335 0.011566 DUDX -1192.11 -105.84 14.8765 PRESSURE: 3867 -4293.42 -79.2643 -53.8022 -79.2643 -4278.01 19.384 -53.8022 19.384 -3887.2 GPRESSURE: 3867 -4289.95 -79.8519 -53.2776 -78.4144 -4275.76 17.6397 -55.572 18.595 -3886.89 ENERGY: 3867 2613.0114 3618.8343 5547.8931 9.0873 -91385.5680 2549.6494 0.0000 0.0000 0.0000 -77047.0925 0.0000 -77047.0925 -77047.0925 0.0000 -4152.8764 -4150.8673 329585.6008 -4152.8764 -4150.8673 LINE MINIMIZER BRACKET: DX 4.49795e-06 3.16747e-05 DU -0.00657294 0.0181389 DUDX -105.84 -90.8332 14.8765 PRESSURE: 3868 -4293.41 -79.2712 -53.8059 -79.2712 -4278 19.3928 -53.8059 19.3928 -3887.24 GPRESSURE: 3868 -4289.94 -79.8604 -53.2824 -78.4207 -4275.74 17.6561 -55.5754 18.6083 -3886.92 ENERGY: 3868 2613.0100 3618.8430 5547.8931 9.0873 -91385.5758 2549.6536 0.0000 0.0000 0.0000 -77047.0889 0.0000 -77047.0889 -77047.0889 0.0000 -4152.8829 -4150.8696 329585.6008 -4152.8829 -4150.8696 LINE MINIMIZER BRACKET: DX 4.49795e-06 3.16747e-06 DU -0.00657294 0.00357998 DUDX -105.84 -90.8332 -80.2594 PRESSURE: 3869 -4293.42 -79.2643 -53.8022 -79.2643 -4278.01 19.384 -53.8022 19.384 -3887.2 GPRESSURE: 3869 -4289.95 -79.8519 -53.2776 -78.4144 -4275.76 17.6397 -55.572 18.595 -3886.89 ENERGY: 3869 2613.0114 3618.8343 5547.8931 9.0873 -91385.5680 2549.6494 0.0000 0.0000 0.0000 -77047.0925 0.0000 -77047.0925 -77047.0925 0.0000 -4152.8764 -4150.8673 329585.6008 -4152.8764 -4150.8673 LINE MINIMIZER REDUCING GRADIENT FROM 2467.22 TO 2.46722 PRESSURE: 3870 -4296.11 -79.2427 -52.1695 -79.2427 -4280.51 19.1297 -52.1695 19.1297 -3881.79 GPRESSURE: 3870 -4293.33 -79.5892 -52.0025 -78.0966 -4279.74 18.5923 -54.2953 19.398 -3882.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 2612.5357 3619.9433 5547.8925 9.0398 -91387.7043 2550.1468 0.0000 0.0000 0.0000 -77048.1461 0.0000 -77048.1461 -77048.1461 0.0000 -4152.8053 -4151.9280 329585.6008 -4152.8053 -4151.9280 PRESSURE: 3871 -4299.4 -79.2651 -50.5288 -79.2651 -4283.56 18.9138 -50.5288 18.9138 -3876.99 GPRESSURE: 3871 -4296.88 -79.3608 -50.7232 -77.8056 -4283.84 19.5664 -53.0192 20.2298 -3878.72 ENERGY: 3871 2612.6787 3621.2330 5547.9011 9.0052 -91389.9050 2550.6662 0.0000 0.0000 0.0000 -77048.4208 0.0000 -77048.4208 -77048.4208 0.0000 -4153.3144 -4153.1508 329585.6008 -4153.3144 -4153.1508 PRESSURE: 3872 -4307.34 -79.3499 -47.2468 -79.3499 -4291.25 18.4488 -47.2468 18.4488 -3868.8 GPRESSURE: 3872 -4304.11 -78.8981 -48.1849 -77.22 -4292.38 21.4487 -50.492 21.8117 -3870.93 ENERGY: 3872 2614.8229 3624.3544 5547.9454 8.9744 -91394.2641 2551.7718 0.0000 0.0000 0.0000 -77046.3952 0.0000 -77046.3952 -77046.3952 0.0000 -4155.7975 -4155.8049 329585.6008 -4155.7975 -4155.8049 LINE MINIMIZER BRACKET: DX 0.000618177 0.00123635 DU -0.274653 2.02554 DUDX -1110.79 246.617 2965.95 PRESSURE: 3873 -4298.77 -79.2473 -50.8355 -79.2473 -4283.01 18.9208 -50.8355 18.9208 -3877.81 GPRESSURE: 3873 -4296.24 -79.3897 -50.9646 -77.8466 -4283.14 19.363 -53.2623 20.0494 -3879.43 ENERGY: 3873 2612.6078 3620.9896 5547.8989 9.0105 -91389.5192 2550.5719 0.0000 0.0000 0.0000 -77048.4405 0.0000 -77048.4405 -77048.4405 0.0000 -4153.1947 -4152.9333 329585.6008 -4153.1947 -4152.9333 LINE MINIMIZER BRACKET: DX 0.00050785 0.000110327 DU -0.294426 0.0197736 DUDX -1110.79 4.15003 246.617 PRESSURE: 3874 -4298.47 -79.2436 -50.9741 -79.2436 -4282.74 18.948 -50.9741 18.948 -3878.19 GPRESSURE: 3874 -4295.92 -79.4066 -51.0726 -77.8685 -4282.79 19.2919 -53.3707 19.9908 -3879.75 ENERGY: 3874 2612.5818 3620.8795 5547.8980 9.0130 -91389.3298 2550.5287 0.0000 0.0000 0.0000 -77048.4289 0.0000 -77048.4289 -77048.4289 0.0000 -4153.1312 -4152.8209 329585.6008 -4153.1312 -4152.8209 LINE MINIMIZER BRACKET: DX 5.0785e-05 0.000110327 DU -0.0116745 0.0197736 DUDX -107.313 4.15003 246.617 PRESSURE: 3875 -4298.74 -79.2469 -50.8511 -79.2469 -4282.99 18.9244 -50.8511 18.9244 -3877.84 GPRESSURE: 3875 -4296.2 -79.391 -50.9774 -77.8487 -4283.11 19.3569 -53.2748 20.0445 -3879.46 ENERGY: 3875 2612.6050 3620.9785 5547.8988 9.0107 -91389.5001 2550.5676 0.0000 0.0000 0.0000 -77048.4395 0.0000 -77048.4395 -77048.4395 0.0000 -4153.1881 -4152.9218 329585.6008 -4153.1881 -4152.9218 LINE MINIMIZER BRACKET: DX 5.0785e-06 0.000110327 DU -0.0010406 0.0197736 DUDX -7.01448 4.15003 246.617 PRESSURE: 3876 -4298.76 -79.2464 -50.8377 -79.2464 -4283 18.9207 -50.8377 18.9207 -3877.81 GPRESSURE: 3876 -4296.23 -79.3889 -50.9667 -77.8459 -4283.13 19.362 -53.2643 20.0485 -3879.43 ENERGY: 3876 2612.6075 3620.9885 5547.8989 9.0105 -91389.5162 2550.5715 0.0000 0.0000 0.0000 -77048.4394 0.0000 -77048.4394 -77048.4394 0.0000 -4153.1928 -4152.9308 329585.6008 -4153.1928 -4152.9308 LINE MINIMIZER BRACKET: DX 5.0785e-07 0.000110327 DU -0.00115465 0.0197736 DUDX 3.03878 4.15003 246.617 PRESSURE: 3877 -4298.77 -79.2473 -50.8355 -79.2473 -4283.01 18.9208 -50.8355 18.9208 -3877.81 GPRESSURE: 3877 -4296.24 -79.3897 -50.9646 -77.8466 -4283.14 19.363 -53.2623 20.0494 -3879.43 ENERGY: 3877 2612.6078 3620.9896 5547.8989 9.0105 -91389.5192 2550.5719 0.0000 0.0000 0.0000 -77048.4405 0.0000 -77048.4405 -77048.4405 0.0000 -4153.1947 -4152.9333 329585.6008 -4153.1947 -4152.9333 LINE MINIMIZER REDUCING GRADIENT FROM 2949.09 TO 2.94909 PRESSURE: 3878 -4299.33 -80.5683 -52.8048 -80.5683 -4281.97 18.8559 -52.8048 18.8559 -3882.36 GPRESSURE: 3878 -4296.33 -80.2155 -52.9878 -78.6566 -4282.58 19.0252 -54.814 19.4221 -3882.54 ENERGY: 3878 2612.4038 3621.7571 5547.8592 8.9673 -91391.8973 2551.2226 0.0000 0.0000 0.0000 -77049.6873 0.0000 -77049.6873 -77049.6873 0.0000 -4154.5540 -4153.8162 329585.6008 -4154.5540 -4153.8162 PRESSURE: 3879 -4300.64 -81.9149 -54.8986 -81.9149 -4281.58 18.7708 -54.8986 18.7708 -3887.65 GPRESSURE: 3879 -4296.66 -81.0475 -55.1444 -79.4733 -4282.17 18.6548 -56.5051 18.7537 -3885.88 ENERGY: 3879 2612.5919 3622.6688 5547.8277 8.9347 -91394.4016 2551.9015 0.0000 0.0000 0.0000 -77050.4770 0.0000 -77050.4770 -77050.4770 0.0000 -4156.6216 -4154.9040 329585.6008 -4156.6216 -4154.9040 PRESSURE: 3880 -4304.94 -84.6769 -59.0018 -84.6769 -4282.47 18.7103 -59.0018 18.7103 -3900 GPRESSURE: 3880 -4297.5 -82.7318 -59.3925 -81.1256 -4281.5 17.9846 -59.8183 17.4893 -3892.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 2614.1467 3624.9245 5547.7893 8.9009 -91399.4394 2553.3455 0.0000 0.0000 0.0000 -77050.3326 0.0000 -77050.3326 -77050.3326 0.0000 -4162.4697 -4157.2801 329585.6008 -4162.4697 -4157.2801 LINE MINIMIZER BRACKET: DX 0.00054895 0.0010979 DU -0.789768 0.144466 DUDX -1898.64 -847.118 1262.08 PRESSURE: 3881 -4302.24 -83.1216 -56.6705 -83.1216 -4281.68 18.7391 -56.6705 18.7391 -3892.75 GPRESSURE: 3881 -4297.01 -81.7948 -56.9759 -80.206 -4281.85 18.3646 -57.9352 18.205 -3888.89 ENERGY: 3881 2613.0717 3623.5743 5547.8071 8.9149 -91396.5924 2552.5121 0.0000 0.0000 0.0000 -77050.7123 0.0000 -77050.7123 -77050.7123 0.0000 -4158.8902 -4155.9172 329585.6008 -4158.8902 -4155.9172 LINE MINIMIZER BRACKET: DX 0.000475146 0.000622755 DU -0.235249 0.379715 DUDX -847.118 64.2367 1262.08 PRESSURE: 3882 -4302.06 -83.0066 -56.4846 -83.0066 -4281.64 18.7357 -56.4846 18.7357 -3892.22 GPRESSURE: 3882 -4296.97 -81.727 -56.7844 -80.1389 -4281.87 18.3884 -57.783 18.2544 -3888.59 ENERGY: 3882 2613.0104 3623.4789 5547.8089 8.9165 -91396.3715 2552.4501 0.0000 0.0000 0.0000 -77050.7067 0.0000 -77050.7067 -77050.7067 0.0000 -4158.6425 -4155.8118 329585.6008 -4158.6425 -4155.8118 LINE MINIMIZER BRACKET: DX 4.75146e-05 0.000622755 DU -0.00556244 0.379715 DUDX -26.9778 64.2367 1262.08 PRESSURE: 3883 -4302.2 -83.0993 -56.6397 -83.0993 -4281.67 18.74 -56.6397 18.74 -3892.65 GPRESSURE: 3883 -4297 -81.7813 -56.944 -80.1921 -4281.85 18.3705 -57.9104 18.2153 -3888.84 ENERGY: 3883 2613.0606 3623.5573 5547.8074 8.9152 -91396.5497 2552.5011 0.0000 0.0000 0.0000 -77050.7081 0.0000 -77050.7081 -77050.7081 0.0000 -4158.8419 -4155.8947 329585.6008 -4158.8419 -4155.8947 LINE MINIMIZER BRACKET: DX 8.41726e-06 0.000622755 DU -0.00420508 0.379715 DUDX 48.077 64.2367 1262.08 PRESSURE: 3884 -4302.24 -83.1216 -56.6705 -83.1216 -4281.68 18.7391 -56.6705 18.7391 -3892.75 GPRESSURE: 3884 -4297.01 -81.7948 -56.9759 -80.206 -4281.85 18.3646 -57.9352 18.205 -3888.89 ENERGY: 3884 2613.0717 3623.5743 5547.8071 8.9149 -91396.5924 2552.5121 0.0000 0.0000 0.0000 -77050.7123 0.0000 -77050.7123 -77050.7123 0.0000 -4158.8902 -4155.9172 329585.6008 -4158.8902 -4155.9172 LINE MINIMIZER REDUCING GRADIENT FROM 3418.75 TO 3.41875 PRESSURE: 3885 -4300.33 -82.2188 -57.5107 -82.2188 -4283.49 19.6719 -57.5107 19.6719 -3889.31 GPRESSURE: 3885 -4295.71 -81.2213 -57.5784 -79.9092 -4283.56 18.8462 -57.9932 18.2612 -3885.07 ENERGY: 3885 2612.5386 3623.6695 5547.7339 8.9150 -91398.2252 2553.2924 0.0000 0.0000 0.0000 -77052.0758 0.0000 -77052.0758 -77052.0758 0.0000 -4157.7095 -4154.7808 329585.6008 -4157.7095 -4154.7808 PRESSURE: 3886 -4298.9 -81.3214 -58.339 -81.3214 -4285.91 20.6183 -58.339 20.6183 -3886.52 GPRESSURE: 3886 -4294.31 -80.6346 -58.1855 -79.598 -4285.26 19.3228 -58.056 18.3011 -3881.29 ENERGY: 3886 2612.6024 3623.9273 5547.6686 8.9227 -91399.7755 2554.1078 0.0000 0.0000 0.0000 -77052.5466 0.0000 -77052.5466 -77052.5466 0.0000 -4157.1092 -4153.6196 329585.6008 -4157.1092 -4153.6196 PRESSURE: 3887 -4298.26 -79.7414 -59.9698 -79.7414 -4292.95 22.4157 -59.9698 22.4157 -3882.88 GPRESSURE: 3887 -4291.92 -79.6287 -59.3982 -79.1292 -4289.01 20.1353 -58.2073 18.239 -3873.87 ENERGY: 3887 2614.5214 3624.9304 5547.5617 8.9610 -91402.9543 2555.8471 0.0000 0.0000 0.0000 -77051.1328 0.0000 -77051.1328 -77051.1328 0.0000 -4158.0302 -4151.5998 329585.6008 -4158.0302 -4151.5998 LINE MINIMIZER BRACKET: DX 0.000503197 0.00100639 DU -0.470779 1.41387 DUDX -1824.99 -230.464 2966.32 PRESSURE: 3888 -4298.73 -81.1778 -58.512 -81.1778 -4286.5 20.7739 -58.512 20.7739 -3886.06 GPRESSURE: 3888 -4294.08 -80.5503 -58.3144 -79.5689 -4285.63 19.383 -58.0776 18.2732 -3880.56 ENERGY: 3888 2612.6867 3623.9983 5547.6565 8.9252 -91400.1098 2554.2752 0.0000 0.0000 0.0000 -77052.5679 0.0000 -77052.5679 -77052.5679 0.0000 -4157.0989 -4153.4232 329585.6008 -4157.0989 -4153.4232 LINE MINIMIZER BRACKET: DX 0.000100639 0.000905755 DU -0.0212288 1.4351 DUDX -230.464 88.7738 2966.32 PRESSURE: 3889 -4298.74 -81.2059 -58.4883 -81.2059 -4286.39 20.7472 -58.4883 20.7472 -3886.13 GPRESSURE: 3889 -4294.1 -80.57 -58.2978 -79.5806 -4285.55 19.3712 -58.0766 18.2736 -3880.68 ENERGY: 3889 2612.6727 3623.9874 5547.6583 8.9248 -91400.0526 2554.2503 0.0000 0.0000 0.0000 -77052.5591 0.0000 -77052.5591 -77052.5591 0.0000 -4157.0897 -4153.4430 329585.6008 -4157.0897 -4153.4430 LINE MINIMIZER BRACKET: DX 1.49045e-05 0.000905755 DU -0.00879752 1.4351 DUDX 41.5382 88.7738 2966.32 PRESSURE: 3890 -4298.73 -81.1778 -58.512 -81.1778 -4286.5 20.7739 -58.512 20.7739 -3886.06 GPRESSURE: 3890 -4294.08 -80.5503 -58.3144 -79.5689 -4285.63 19.383 -58.0776 18.2732 -3880.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 2612.6867 3623.9983 5547.6565 8.9252 -91400.1098 2554.2752 0.0000 0.0000 0.0000 -77052.5679 0.0000 -77052.5679 -77052.5679 0.0000 -4157.0989 -4153.4232 329585.6008 -4157.0989 -4153.4232 LINE MINIMIZER REDUCING GRADIENT FROM 3313 TO 3.313 PRESSURE: 3891 -4296.72 -82.7188 -57.5404 -82.7188 -4282.26 21.5379 -57.5404 21.5379 -3882.82 GPRESSURE: 3891 -4294.75 -82.7178 -56.8037 -81.7931 -4282.1 20.8171 -56.5515 19.422 -3878.82 ENERGY: 3891 2612.4229 3623.0442 5547.5914 8.9626 -91400.7268 2554.8391 0.0000 0.0000 0.0000 -77053.8666 0.0000 -77053.8666 -77053.8666 0.0000 -4153.9344 -4151.8922 329585.6008 -4153.9344 -4151.8922 PRESSURE: 3892 -4295.31 -84.2447 -56.548 -84.2447 -4278.67 22.3139 -56.548 22.3139 -3880.19 GPRESSURE: 3892 -4295.45 -84.8535 -55.2754 -83.9855 -4278.64 22.2499 -55.0141 20.5609 -3877.12 ENERGY: 3892 2612.7121 3622.2459 5547.5385 9.0163 -91401.3151 2555.4365 0.0000 0.0000 0.0000 -77054.3658 0.0000 -77054.3658 -77054.3658 0.0000 -4151.3892 -4150.4049 329585.6008 -4151.3892 -4150.4049 PRESSURE: 3893 -4294.51 -87.4033 -54.5016 -87.4033 -4273.61 23.9261 -54.5016 23.9261 -3877.03 GPRESSURE: 3893 -4297.17 -89.1883 -52.1955 -88.4254 -4272.1 25.1213 -51.919 22.8465 -3874.12 ENERGY: 3893 2614.9511 3621.1178 5547.4690 9.1725 -91402.5980 2556.7346 0.0000 0.0000 0.0000 -77053.1530 0.0000 -77053.1530 -77053.1530 0.0000 -4148.3808 -4147.7923 329585.6008 -4148.3808 -4147.7923 LINE MINIMIZER BRACKET: DX 0.000507841 0.00101568 DU -0.499204 1.21272 DUDX -1812.32 -310.064 2704.24 PRESSURE: 3894 -4295.14 -84.5645 -56.3521 -84.5645 -4278.02 22.4785 -56.3521 22.4785 -3879.73 GPRESSURE: 3894 -4295.64 -85.2986 -54.9709 -84.4397 -4277.95 22.5458 -54.7069 20.7977 -3876.79 ENERGY: 3894 2612.8404 3622.1008 5547.5291 9.0294 -91401.4530 2555.5639 0.0000 0.0000 0.0000 -77054.3893 0.0000 -77054.3893 -77054.3893 0.0000 -4150.9653 -4150.1273 329585.6008 -4150.9653 -4150.1273 LINE MINIMIZER BRACKET: DX 0.000104692 0.000910989 DU -0.023574 1.2363 DUDX -310.064 -0.031397 2704.24 LINE MINIMIZER REDUCING GRADIENT FROM 3770.46 TO 3.77046 PRESSURE: 3895 -4290.36 -83.8773 -55.7871 -83.8773 -4275.51 22.6712 -55.7871 22.6712 -3876.48 GPRESSURE: 3895 -4292.35 -84.7413 -54.1745 -83.813 -4275.69 23.4811 -54.1333 21.3924 -3874.08 ENERGY: 3895 2612.9936 3620.7085 5547.4797 9.0806 -91402.2479 2556.2092 0.0000 0.0000 0.0000 -77055.7762 0.0000 -77055.7762 -77055.7762 0.0000 -4147.4508 -4147.3724 329585.6008 -4147.4508 -4147.3724 PRESSURE: 3896 -4286.42 -83.2537 -55.2018 -83.2537 -4273.71 22.8826 -55.2018 22.8826 -3874 GPRESSURE: 3896 -4289.27 -84.2363 -53.3704 -83.2386 -4273.49 24.4153 -53.552 21.9841 -3871.51 ENERGY: 3896 2613.7188 3619.5041 5547.4397 9.1430 -91403.0943 2556.8901 0.0000 0.0000 0.0000 -77056.3985 0.0000 -77056.3985 -77056.3985 0.0000 -4144.7111 -4144.7583 329585.6008 -4144.7111 -4144.7583 PRESSURE: 3897 -4280.6 -81.9225 -54.0351 -81.9225 -4272.34 23.2106 -54.0351 23.2106 -3871.41 GPRESSURE: 3897 -4283.31 -83.1077 -51.7873 -81.9713 -4269.36 26.1464 -52.4251 23.0116 -3866.87 ENERGY: 3897 2616.8911 3617.6599 5547.3883 9.3011 -91404.8557 2558.3618 0.0000 0.0000 0.0000 -77055.2536 0.0000 -77055.2536 -77055.2536 0.0000 -4141.4530 -4139.8464 329585.6008 -4141.4530 -4139.8464 LINE MINIMIZER BRACKET: DX 0.000478703 0.000957407 DU -0.622309 1.14495 DUDX -2088.47 -402.033 2989.21 PRESSURE: 3898 -4285.55 -83.0542 -55.0787 -83.0542 -4273.36 22.9259 -55.0787 22.9259 -3873.5 GPRESSURE: 3898 -4288.52 -84.0642 -53.1933 -83.0475 -4272.94 24.6395 -53.4324 22.1196 -3870.9 ENERGY: 3898 2613.9915 3619.2307 5547.4312 9.1604 -91403.3114 2557.0671 0.0000 0.0000 0.0000 -77056.4306 0.0000 -77056.4306 -77056.4306 0.0000 -4144.1391 -4144.1184 329585.6008 -4144.1391 -4144.1184 LINE MINIMIZER BRACKET: DX 0.000120441 0.000836966 DU -0.0320186 1.17697 DUDX -402.033 22.9112 2989.21 PRESSURE: 3899 -4285.63 -83.0668 -55.09 -83.0668 -4273.4 22.9194 -55.09 22.9194 -3873.55 GPRESSURE: 3899 -4288.59 -84.0735 -53.2101 -83.0592 -4273 24.6151 -53.4434 22.1039 -3870.96 ENERGY: 3899 2613.9626 3619.2575 5547.4320 9.1586 -91403.2908 2557.0493 0.0000 0.0000 0.0000 -77056.4308 0.0000 -77056.4308 -77056.4308 0.0000 -4144.1956 -4144.1836 329585.6008 -4144.1956 -4144.1836 LINE MINIMIZER BRACKET: DX 0.000108397 1.20441e-05 DU -0.0322914 0.000272886 DUDX -402.033 -19.6456 22.9112 PRESSURE: 3900 -4285.61 -83.0636 -55.0882 -83.0636 -4273.4 22.92 -55.0882 22.92 -3873.54 GPRESSURE: 3900 -4288.58 -84.071 -53.2071 -83.0561 -4272.99 24.62 -53.4416 22.1066 -3870.94 TIMING: 3900 CPU: 1534.15, 0.390214/step Wall: 1534.15, 0.390214/step, 0.0108393 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900 2613.9692 3619.2513 5547.4318 9.1590 -91403.2961 2557.0534 0.0000 0.0000 0.0000 -77056.4313 0.0000 -77056.4313 -77056.4313 0.0000 -4144.1830 -4144.1690 329585.6008 -4144.1830 -4144.1690 LINE MINIMIZER BRACKET: DX 2.79665e-06 9.24741e-06 DU -0.000416054 0.00068894 DUDX -19.6456 -9.7437 22.9112 PRESSURE: 3901 -4285.61 -83.0625 -55.087 -83.0625 -4273.4 22.92 -55.087 22.92 -3873.53 GPRESSURE: 3901 -4288.57 -84.07 -53.2055 -83.055 -4272.99 24.6212 -53.4406 22.1073 -3870.94 ENERGY: 3901 2613.9714 3619.2492 5547.4317 9.1592 -91403.2989 2557.0548 0.0000 0.0000 0.0000 -77056.4325 0.0000 -77056.4325 -77056.4325 0.0000 -4144.1801 -4144.1653 329585.6008 -4144.1801 -4144.1653 LINE MINIMIZER BRACKET: DX 9.24741e-07 8.32267e-06 DU -0.0012046 0.00189354 DUDX -9.7437 -6.48143 22.9112 PRESSURE: 3902 -4285.61 -83.0612 -55.0855 -83.0612 -4273.39 22.9213 -55.0855 22.9213 -3873.53 GPRESSURE: 3902 -4288.57 -84.069 -53.2037 -83.0538 -4272.98 24.6238 -53.4388 22.1089 -3870.94 ENERGY: 3902 2613.9734 3619.2474 5547.4317 9.1593 -91403.3021 2557.0560 0.0000 0.0000 0.0000 -77056.4343 0.0000 -77056.4343 -77056.4343 0.0000 -4144.1783 -4144.1629 329585.6008 -4144.1783 -4144.1629 LINE MINIMIZER BRACKET: DX 8.32267e-07 7.4904e-06 DU -0.00184213 0.00373567 DUDX -6.48143 -3.54014 22.9112 LINE MINIMIZER REDUCING GRADIENT FROM 2935.75 TO 2.93575 PRESSURE: 3903 -4287.14 -82.4881 -54.2261 -82.4881 -4272.85 24.2479 -54.2261 24.2479 -3867.06 GPRESSURE: 3903 -4288.25 -83.6156 -53.2522 -83.3929 -4271.84 25.1672 -53.7144 22.8174 -3864.95 ENERGY: 3903 2614.6746 3618.0708 5547.4001 9.1203 -91404.6908 2557.7562 0.0000 0.0000 0.0000 -77057.6689 0.0000 -77057.6689 -77057.6689 0.0000 -4142.3488 -4141.6804 329585.6008 -4142.3488 -4141.6804 PRESSURE: 3904 -4289.27 -81.9354 -53.3362 -81.9354 -4272.87 25.5579 -53.3362 25.5579 -3861.22 GPRESSURE: 3904 -4288.04 -83.1724 -53.2785 -83.746 -4270.75 25.6778 -53.9743 23.5001 -3859.12 ENERGY: 3904 2615.9127 3617.0437 5547.3786 9.0929 -91406.1119 2558.4833 0.0000 0.0000 0.0000 -77058.2008 0.0000 -77058.2008 -77058.2008 0.0000 -4141.1186 -4139.3044 329585.6008 -4141.1186 -4139.3044 PRESSURE: 3905 -4295.12 -80.8574 -51.5378 -80.8574 -4274.65 28.1941 -51.5378 28.1941 -3851.17 GPRESSURE: 3905 -4287.74 -82.3257 -53.337 -84.462 -4268.82 26.6758 -54.5071 24.8176 -3847.62 ENERGY: 3905 2620.0022 3615.4391 5547.3656 9.0729 -91408.9317 2560.0213 0.0000 0.0000 0.0000 -77057.0306 0.0000 -77057.0306 -77057.0306 0.0000 -4140.3140 -4134.7230 329585.6008 -4140.3140 -4134.7230 LINE MINIMIZER BRACKET: DX 0.000538837 0.00107767 DU -0.53188 1.17022 DUDX -1588.57 -239.211 2469.46 PRESSURE: 3906 -4289.78 -81.8227 -53.1562 -81.8227 -4272.93 25.8257 -53.1562 25.8257 -3860.1 GPRESSURE: 3906 -4288.02 -83.084 -53.2828 -83.8118 -4270.53 25.7834 -54.0236 23.6396 -3857.95 ENERGY: 3906 2616.2248 3616.8563 5547.3755 9.0888 -91406.3929 2558.6320 0.0000 0.0000 0.0000 -77058.2156 0.0000 -77058.2156 -77058.2156 0.0000 -4140.9360 -4138.8318 329585.6008 -4140.9360 -4138.8318 LINE MINIMIZER BRACKET: DX 0.000107767 0.000969907 DU -0.0147973 1.18501 DUDX -239.211 30.9579 2469.46 PRESSURE: 3907 -4289.73 -81.8347 -53.178 -81.8347 -4272.91 25.8032 -53.178 25.8032 -3860.22 GPRESSURE: 3907 -4288.03 -83.0937 -53.2856 -83.8064 -4270.54 25.7765 -54.0222 23.6297 -3858.07 ENERGY: 3907 2616.1926 3616.8747 5547.3758 9.0892 -91406.3650 2558.6171 0.0000 0.0000 0.0000 -77058.2155 0.0000 -77058.2155 -77058.2155 0.0000 -4140.9535 -4138.8789 329585.6008 -4140.9535 -4138.8789 LINE MINIMIZER BRACKET: DX 1.07767e-05 0.000969907 DU -2.09852e-05 1.18501 DUDX 3.95196 30.9579 2469.46 PRESSURE: 3908 -4289.78 -81.8227 -53.1562 -81.8227 -4272.93 25.8257 -53.1562 25.8257 -3860.1 GPRESSURE: 3908 -4288.02 -83.084 -53.2828 -83.8118 -4270.53 25.7834 -54.0236 23.6396 -3857.95 ENERGY: 3908 2616.2248 3616.8563 5547.3755 9.0888 -91406.3929 2558.6320 0.0000 0.0000 0.0000 -77058.2156 0.0000 -77058.2156 -77058.2156 0.0000 -4140.9360 -4138.8318 329585.6008 -4140.9360 -4138.8318 LINE MINIMIZER REDUCING GRADIENT FROM 3186.87 TO 3.18687 PRESSURE: 3909 -4289.34 -80.6556 -54.0421 -80.6556 -4270.74 25.9674 -54.0421 25.9674 -3861.07 GPRESSURE: 3909 -4286.15 -82.1269 -54.7786 -83.3494 -4267.39 25.8286 -55.8008 23.5974 -3858.67 ENERGY: 3909 2615.9727 3616.1678 5547.3788 9.0290 -91407.3704 2559.3435 0.0000 0.0000 0.0000 -77059.4785 0.0000 -77059.4785 -77059.4785 0.0000 -4140.3810 -4137.4038 329585.6008 -4140.3810 -4137.4038 PRESSURE: 3910 -4289.45 -79.4794 -54.9233 -79.4794 -4269.12 26.0984 -54.9233 26.0984 -3862.69 GPRESSURE: 3910 -4284.32 -81.1507 -56.2815 -82.8692 -4264.29 25.845 -57.5764 23.5292 -3859.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 2616.2372 3615.6492 5547.3959 8.9861 -91408.3406 2560.0856 0.0000 0.0000 0.0000 -77059.9866 0.0000 -77059.9866 -77059.9866 0.0000 -4140.4192 -4136.0458 329585.6008 -4140.4192 -4136.0458 PRESSURE: 3911 -4291.77 -77.2636 -56.7303 -77.2636 -4267.88 26.2855 -56.7303 26.2855 -3867.67 GPRESSURE: 3911 -4281.18 -79.3168 -59.338 -82.0221 -4258.49 25.7543 -61.1962 23.2667 -3861.42 ENERGY: 3911 2618.3177 3615.1215 5547.4715 8.9517 -91410.4005 2561.6644 0.0000 0.0000 0.0000 -77058.8737 0.0000 -77058.8737 -77058.8737 0.0000 -4142.4394 -4133.6989 329585.6008 -4142.4394 -4133.6989 LINE MINIMIZER BRACKET: DX 0.000508359 0.00101672 DU -0.508105 1.11294 DUDX -1735.42 -281.99 2636.49 PRESSURE: 3912 -4289.54 -79.2207 -55.0972 -79.2207 -4268.85 26.1125 -55.0972 26.1125 -3863.02 GPRESSURE: 3912 -4283.94 -80.9298 -56.5834 -82.7521 -4263.65 25.8327 -57.9351 23.5003 -3859.64 ENERGY: 3912 2616.3551 3615.5639 5547.4011 8.9794 -91408.5137 2560.2414 0.0000 0.0000 0.0000 -77059.9728 0.0000 -77059.9728 -77059.9728 0.0000 -4140.4712 -4135.7453 329585.6008 -4140.4712 -4135.7453 LINE MINIMIZER BRACKET: DX 0.000508359 0.000104133 DU -0.508105 0.0138613 DUDX -1735.42 -281.99 16.1909 PRESSURE: 3913 -4289.48 -79.3811 -54.9893 -79.3811 -4269.04 26.1063 -54.9893 26.1063 -3862.8 GPRESSURE: 3913 -4284.2 -81.0653 -56.3904 -82.8198 -4264.08 25.8436 -57.7052 23.5235 -3859.57 ENERGY: 3913 2616.2748 3615.6194 5547.3976 8.9838 -91408.4044 2560.1384 0.0000 0.0000 0.0000 -77059.9905 0.0000 -77059.9905 -77059.9905 0.0000 -4140.4400 -4135.9494 329585.6008 -4140.4400 -4135.9494 LINE MINIMIZER BRACKET: DX 3.53702e-05 6.87628e-05 DU -0.00385366 0.017715 DUDX -281.99 -180.718 16.1909 PRESSURE: 3914 -4289.49 -79.3466 -55.0034 -79.3466 -4269 26.1134 -55.0034 26.1134 -3862.83 GPRESSURE: 3914 -4284.14 -81.0359 -56.4225 -82.8042 -4264 25.8472 -57.7443 23.5253 -3859.57 ENERGY: 3914 2616.2906 3615.6077 5547.3983 8.9828 -91408.4223 2560.1596 0.0000 0.0000 0.0000 -77059.9833 0.0000 -77059.9833 -77059.9833 0.0000 -4140.4401 -4135.9019 329585.6008 -4140.4401 -4135.9019 LINE MINIMIZER BRACKET: DX 3.53702e-05 1.41746e-05 DU -0.00385366 0.0072051 DUDX -281.99 -180.718 -140.17 PRESSURE: 3915 -4289.48 -79.3811 -54.9893 -79.3811 -4269.04 26.1063 -54.9893 26.1063 -3862.8 GPRESSURE: 3915 -4284.2 -81.0653 -56.3904 -82.8198 -4264.08 25.8436 -57.7052 23.5235 -3859.57 ENERGY: 3915 2616.2748 3615.6194 5547.3976 8.9838 -91408.4044 2560.1384 0.0000 0.0000 0.0000 -77059.9905 0.0000 -77059.9905 -77059.9905 0.0000 -4140.4400 -4135.9494 329585.6008 -4140.4400 -4135.9494 LINE MINIMIZER REDUCING GRADIENT FROM 3267.23 TO 3.26723 PRESSURE: 3916 -4291.09 -80.7981 -53.8019 -80.7981 -4269.71 24.5801 -53.8019 24.5801 -3860.24 GPRESSURE: 3916 -4286.64 -82.2865 -55.1618 -83.9633 -4264.19 24.9815 -56.451 22.4935 -3858.05 ENERGY: 3916 2615.3212 3615.6931 5547.4129 8.9428 -91409.3552 2560.6916 0.0000 0.0000 0.0000 -77061.2936 0.0000 -77061.2936 -77061.2936 0.0000 -4140.3460 -4136.2964 329585.6008 -4140.3460 -4136.2964 PRESSURE: 3917 -4293.49 -82.2526 -52.5527 -82.2526 -4270.9 23.0655 -52.5527 23.0655 -3858.28 GPRESSURE: 3917 -4289.36 -83.5394 -53.8619 -85.1297 -4264.29 24.1149 -55.1287 21.4518 -3856.63 ENERGY: 3917 2614.9519 3615.9439 5547.4379 8.9110 -91410.3409 2561.2776 0.0000 0.0000 0.0000 -77061.8187 0.0000 -77061.8187 -77061.8187 0.0000 -4140.8876 -4136.7595 329585.6008 -4140.8876 -4136.7595 PRESSURE: 3918 -4299.71 -85.2807 -50.1205 -85.2807 -4275.01 20.1725 -50.1205 20.1725 -3855.96 GPRESSURE: 3918 -4294.67 -86.1468 -51.3367 -87.5696 -4264.62 22.4555 -52.5577 19.4513 -3853.82 ENERGY: 3918 2615.9677 3616.9766 5547.5168 8.8746 -91412.1476 2562.5511 0.0000 0.0000 0.0000 -77060.2608 0.0000 -77060.2608 -77060.2608 0.0000 -4143.5598 -4137.7044 329585.6008 -4143.5598 -4137.7044 LINE MINIMIZER BRACKET: DX 0.000514916 0.00102983 DU -0.525108 1.55786 DUDX -1705.79 -142.521 2993.24 PRESSURE: 3919 -4293.99 -82.5551 -52.2987 -82.5551 -4271.21 22.7654 -52.2987 22.7654 -3857.96 GPRESSURE: 3919 -4289.87 -83.8021 -53.598 -85.3757 -4264.32 23.9414 -54.8607 21.246 -3856.35 ENERGY: 3919 2614.9481 3616.0153 5547.4440 8.9057 -91410.5259 2561.3989 0.0000 0.0000 0.0000 -77061.8139 0.0000 -77061.8139 -77061.8139 0.0000 -4141.0532 -4136.8456 329585.6008 -4141.0532 -4136.8456 LINE MINIMIZER BRACKET: DX 0.000514916 0.000102983 DU -0.525108 0.00476364 DUDX -1705.79 -142.521 170.561 PRESSURE: 3920 -4293.66 -82.3744 -52.4569 -82.3744 -4271 22.956 -52.4569 22.956 -3858.13 GPRESSURE: 3920 -4289.54 -83.6466 -53.7621 -85.2294 -4264.29 24.053 -55.0281 21.3777 -3856.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 2614.9477 3615.9700 5547.4401 8.9089 -91410.3945 2561.3232 0.0000 0.0000 0.0000 -77061.8045 0.0000 -77061.8045 -77061.8045 0.0000 -4140.9283 -4136.7728 329585.6008 -4140.9283 -4136.7728 LINE MINIMIZER BRACKET: DX 0.000514916 3.88745e-05 DU -0.525108 0.0141944 DUDX -1705.79 -142.521 -24.3525 PRESSURE: 3921 -4293.49 -82.2526 -52.5527 -82.2526 -4270.9 23.0655 -52.5527 23.0655 -3858.28 GPRESSURE: 3921 -4289.36 -83.5394 -53.8619 -85.1297 -4264.29 24.1149 -55.1287 21.4518 -3856.63 ENERGY: 3921 2614.9519 3615.9439 5547.4379 8.9110 -91410.3409 2561.2776 0.0000 0.0000 0.0000 -77061.8187 0.0000 -77061.8187 -77061.8187 0.0000 -4140.8876 -4136.7595 329585.6008 -4140.8876 -4136.7595 LINE MINIMIZER REDUCING GRADIENT FROM 2802.46 TO 2.80246 PRESSURE: 3922 -4294.15 -81.8277 -52.4621 -81.8277 -4271.54 24.8975 -52.4621 24.8975 -3857.6 GPRESSURE: 3922 -4289.68 -82.5584 -53.3154 -84.177 -4264.95 26.2846 -54.8642 23.6921 -3855.99 ENERGY: 3922 2614.5418 3616.7568 5547.4368 8.9194 -91412.4632 2561.8049 0.0000 0.0000 0.0000 -77063.0035 0.0000 -77063.0035 -77063.0035 0.0000 -4141.0979 -4136.8744 329585.6008 -4141.0979 -4136.8744 PRESSURE: 3923 -4295.25 -81.3263 -52.3611 -81.3263 -4272.66 26.7022 -52.3611 26.7022 -3857.34 GPRESSURE: 3923 -4290 -81.4932 -52.7674 -83.1429 -4265.63 28.4089 -54.5968 25.8837 -3855.32 ENERGY: 3923 2614.5965 3617.7241 5547.4475 8.9458 -91414.5212 2562.3610 0.0000 0.0000 0.0000 -77063.4463 0.0000 -77063.4463 -77063.4463 0.0000 -4141.7497 -4136.9833 329585.6008 -4141.7497 -4136.9833 PRESSURE: 3924 -4299.15 -80.5083 -52.1544 -80.5083 -4276.46 30.352 -52.1544 30.352 -3858.72 GPRESSURE: 3924 -4291.02 -79.5416 -51.6864 -81.2391 -4267.18 32.6443 -54.0888 30.2545 -3854.51 ENERGY: 3924 2616.1028 3620.1208 5547.5039 9.0520 -91418.7886 2563.5627 0.0000 0.0000 0.0000 -77062.4463 0.0000 -77062.4463 -77062.4463 0.0000 -4144.7796 -4137.5690 329585.6008 -4144.7796 -4137.5690 LINE MINIMIZER BRACKET: DX 0.000547601 0.0010952 DU -0.4428 0.999994 DUDX -1577.94 -352.028 2105.58 PRESSURE: 3925 -4295.65 -81.237 -52.3147 -81.237 -4273.06 27.2155 -52.3147 27.2155 -3857.41 GPRESSURE: 3925 -4290.11 -81.245 -52.5995 -82.9024 -4265.82 29.0081 -54.5074 26.4998 -3855.18 ENERGY: 3925 2614.6945 3618.0207 5547.4525 8.9563 -91415.1068 2562.5210 0.0000 0.0000 0.0000 -77063.4618 0.0000 -77063.4618 -77063.4618 0.0000 -4142.0380 -4137.0391 329585.6008 -4142.0380 -4137.0391 LINE MINIMIZER BRACKET: DX 0.000152377 0.000942826 DU -0.015493 1.01549 DUDX -352.028 -10.6655 2105.58 PRESSURE: 3926 -4295.93 -81.1784 -52.2796 -81.1784 -4273.36 27.5116 -52.2796 27.5116 -3857.52 GPRESSURE: 3926 -4290.19 -81.0908 -52.4853 -82.7509 -4265.98 29.3566 -54.4456 26.86 -3855.15 ENERGY: 3926 2614.7732 3618.2101 5547.4561 8.9635 -91415.4947 2562.6212 0.0000 0.0000 0.0000 -77063.4706 0.0000 -77063.4706 -77063.4706 0.0000 -4142.2664 -4137.1062 329585.6008 -4142.2664 -4137.1062 LINE MINIMIZER BRACKET: DX 9.42826e-05 0.000848543 DU -0.00876281 1.02425 DUDX -10.6655 200.702 2105.58 PRESSURE: 3927 -4295.84 -81.194 -52.2936 -81.194 -4273.26 27.4084 -52.2936 27.4084 -3857.49 GPRESSURE: 3927 -4290.17 -81.1386 -52.5272 -82.7981 -4265.93 29.2361 -54.4685 26.7349 -3855.18 ENERGY: 3927 2614.7447 3618.1449 5547.4548 8.9610 -91415.3713 2562.5869 0.0000 0.0000 0.0000 -77063.4790 0.0000 -77063.4790 -77063.4790 0.0000 -4142.1973 -4137.0943 329585.6008 -4142.1973 -4137.0943 LINE MINIMIZER BRACKET: DX 6.20621e-05 3.22205e-05 DU -0.0172146 0.00845182 DUDX -10.6655 128.453 200.702 PRESSURE: 3928 -4295.81 -81.2021 -52.2937 -81.2021 -4273.22 27.3785 -52.2937 27.3785 -3857.48 GPRESSURE: 3928 -4290.16 -81.1569 -52.5354 -82.8157 -4265.91 29.2005 -54.4718 26.6988 -3855.18 ENERGY: 3928 2614.7364 3618.1251 5547.4545 8.9602 -91415.3251 2562.5764 0.0000 0.0000 0.0000 -77063.4725 0.0000 -77063.4725 -77063.4725 0.0000 -4142.1665 -4137.0803 329585.6008 -4142.1665 -4137.0803 LINE MINIMIZER BRACKET: DX 9.82193e-06 3.22205e-05 DU -0.00652744 0.00845182 DUDX 106.457 128.453 200.702 PRESSURE: 3929 -4295.84 -81.194 -52.2936 -81.194 -4273.26 27.4084 -52.2936 27.4084 -3857.49 GPRESSURE: 3929 -4290.17 -81.1386 -52.5272 -82.7981 -4265.93 29.2361 -54.4685 26.7349 -3855.18 ENERGY: 3929 2614.7447 3618.1449 5547.4548 8.9610 -91415.3713 2562.5869 0.0000 0.0000 0.0000 -77063.4790 0.0000 -77063.4790 -77063.4790 0.0000 -4142.1973 -4137.0943 329585.6008 -4142.1973 -4137.0943 LINE MINIMIZER REDUCING GRADIENT FROM 3358.79 TO 3.35879 PRESSURE: 3930 -4298.49 -82.411 -51.5696 -82.411 -4276.22 25.8226 -51.5696 25.8226 -3860.7 GPRESSURE: 3930 -4291.25 -81.6671 -51.3109 -83.5761 -4269.45 27.7031 -53.7299 25.0451 -3857.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 2614.3370 3619.6380 5547.4559 9.0269 -91418.4172 2563.2987 0.0000 0.0000 0.0000 -77064.6606 0.0000 -77064.6606 -77064.6606 0.0000 -4145.1377 -4139.3086 329585.6008 -4145.1377 -4139.3086 PRESSURE: 3931 -4301.85 -83.5521 -50.7836 -83.5521 -4279.91 24.3262 -50.7836 24.3262 -3864.59 GPRESSURE: 3931 -4292.45 -82.1142 -50.0359 -84.2763 -4273.09 26.2367 -52.9279 23.4278 -3859.38 ENERGY: 3931 2614.4538 3621.2764 5547.4676 9.1084 -91421.5075 2564.0517 0.0000 0.0000 0.0000 -77065.1496 0.0000 -77065.1496 -77065.1496 0.0000 -4148.7814 -4141.6394 329585.6008 -4148.7814 -4141.6394 PRESSURE: 3932 -4310.21 -85.8732 -49.3205 -85.8732 -4289.26 21.1903 -49.3205 21.1903 -3874.29 GPRESSURE: 3932 -4294.77 -83.0536 -47.601 -85.7151 -4280.5 23.1029 -51.4587 19.97 -3863.87 ENERGY: 3932 2616.2633 3624.9890 5547.5225 9.3180 -91427.5991 2565.6847 0.0000 0.0000 0.0000 -77063.8217 0.0000 -77063.8217 -77063.8217 0.0000 -4157.9181 -4146.3800 329585.6008 -4157.9181 -4146.3800 LINE MINIMIZER BRACKET: DX 0.000473217 0.000946434 DU -0.489067 1.32795 DUDX -1823.32 -284.26 2806.84 PRESSURE: 3933 -4302.57 -83.7958 -50.6239 -83.7958 -4280.71 24.0301 -50.6239 24.0301 -3865.42 GPRESSURE: 3933 -4292.68 -82.2188 -49.778 -84.4319 -4273.81 25.9454 -52.7656 23.1047 -3859.79 ENERGY: 3933 2614.5401 3621.6215 5547.4712 9.1265 -91422.1088 2564.2073 0.0000 0.0000 0.0000 -77065.1421 0.0000 -77065.1421 -77065.1421 0.0000 -4149.5686 -4142.0933 329585.6008 -4149.5686 -4142.0933 LINE MINIMIZER BRACKET: DX 0.000473217 9.46434e-05 DU -0.489067 0.00752268 DUDX -1823.32 -284.26 23.9826 PRESSURE: 3934 -4302.12 -83.6448 -50.717 -83.6448 -4280.22 24.2231 -50.717 24.2231 -3864.91 GPRESSURE: 3934 -4292.53 -82.1526 -49.9317 -84.334 -4273.38 26.1355 -52.8588 23.3144 -3859.54 ENERGY: 3934 2614.4850 3621.4106 5547.4689 9.1154 -91421.7408 2564.1123 0.0000 0.0000 0.0000 -77065.1486 0.0000 -77065.1486 -77065.1486 0.0000 -4149.0840 -4141.8144 329585.6008 -4149.0840 -4141.8144 LINE MINIMIZER BRACKET: DX 0.000473217 3.69811e-05 DU -0.489067 0.00106085 DUDX -1823.32 -284.26 -163.852 PRESSURE: 3935 -4301.85 -83.5521 -50.7836 -83.5521 -4279.91 24.3262 -50.7836 24.3262 -3864.59 GPRESSURE: 3935 -4292.45 -82.1142 -50.0359 -84.2763 -4273.09 26.2367 -52.9279 23.4278 -3859.38 ENERGY: 3935 2614.4538 3621.2764 5547.4676 9.1084 -91421.5075 2564.0517 0.0000 0.0000 0.0000 -77065.1496 0.0000 -77065.1496 -77065.1496 0.0000 -4148.7814 -4141.6394 329585.6008 -4148.7814 -4141.6394 LINE MINIMIZER REDUCING GRADIENT FROM 2773.22 TO 2.77322 PRESSURE: 3936 -4299.68 -83.3411 -51.4972 -83.3411 -4274.97 24.4963 -51.4972 24.4963 -3858.17 GPRESSURE: 3936 -4292.7 -82.3736 -50.7766 -84.2575 -4270.81 26.9913 -53.6525 23.8653 -3856.29 ENERGY: 3936 2614.0100 3621.8686 5547.4034 9.1006 -91423.1360 2564.3319 0.0000 0.0000 0.0000 -77066.4214 0.0000 -77066.4214 -77066.4214 0.0000 -4144.2736 -4139.9308 329585.6008 -4144.2736 -4139.9308 PRESSURE: 3937 -4297.86 -83.154 -52.1922 -83.154 -4270.35 24.5799 -52.1922 24.5799 -3852.3 GPRESSURE: 3937 -4292.87 -82.6631 -51.4966 -84.2578 -4268.38 27.641 -54.356 24.1944 -3853.31 ENERGY: 3937 2613.9300 3622.5899 5547.3456 9.0993 -91424.7017 2564.6430 0.0000 0.0000 0.0000 -77067.0939 0.0000 -77067.0939 -77067.0939 0.0000 -4140.1668 -4138.1856 329585.6008 -4140.1668 -4138.1856 PRESSURE: 3938 -4295.71 -82.693 -53.6887 -82.693 -4262.64 24.7892 -53.6887 24.7892 -3841.95 GPRESSURE: 3938 -4293.41 -83.1537 -53.036 -84.1678 -4263.74 28.9019 -55.878 24.8369 -3847.47 ENERGY: 3938 2614.8602 3624.4198 5547.2490 9.1163 -91427.8852 2565.3601 0.0000 0.0000 0.0000 -77066.8798 0.0000 -77066.8798 -77066.8798 0.0000 -4133.4357 -4134.8708 329585.6008 -4133.4357 -4134.8708 LINE MINIMIZER BRACKET: DX 0.000551405 0.00110281 DU -0.672505 0.214188 DUDX -1813.82 -853.643 1070.79 PRESSURE: 3939 -4296.67 -82.9416 -52.8003 -82.9416 -4266.93 24.696 -52.8003 24.696 -3847.78 GPRESSURE: 3939 -4292.99 -82.8385 -52.1218 -84.199 -4266.43 28.1979 -54.9766 24.4935 -3850.83 ENERGY: 3939 2614.1334 3623.2729 5547.3032 9.1031 -91425.9393 2564.9196 0.0000 0.0000 0.0000 -77067.2071 0.0000 -77067.2071 -77067.2071 0.0000 -4137.1273 -4136.7491 329585.6008 -4137.1273 -4136.7491 LINE MINIMIZER BRACKET: DX 0.000449203 0.000653607 DU -0.113151 0.327339 DUDX -853.643 -70.3781 1070.79 PRESSURE: 3940 -4296.54 -82.8994 -52.9086 -82.8994 -4266.44 24.7064 -52.9086 24.7064 -3847.13 GPRESSURE: 3940 -4293.02 -82.8526 -52.2346 -84.1785 -4266.13 28.2709 -55.0871 24.5299 -3850.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 2614.1831 3623.3794 5547.2974 9.1040 -91426.1137 2564.9616 0.0000 0.0000 0.0000 -77067.1881 0.0000 -77067.1881 -77067.1881 0.0000 -4136.7045 -4136.5355 329585.6008 -4136.7045 -4136.5355 LINE MINIMIZER BRACKET: DX 0.000449203 6.53607e-05 DU -0.113151 0.0189718 DUDX -853.643 -70.3781 43.6536 PRESSURE: 3941 -4296.66 -82.9438 -52.8101 -82.9438 -4266.89 24.6989 -52.8101 24.6989 -3847.71 GPRESSURE: 3941 -4292.99 -82.8456 -52.1326 -84.2031 -4266.41 28.2071 -54.9869 24.4985 -3850.79 ENERGY: 3941 2614.1382 3623.2834 5547.3026 9.1032 -91425.9565 2564.9238 0.0000 0.0000 0.0000 -77067.2053 0.0000 -77067.2053 -77067.2053 0.0000 -4137.0844 -4136.7273 329585.6008 -4137.0844 -4136.7273 LINE MINIMIZER BRACKET: DX 0.000449203 6.53607e-06 DU -0.113151 0.00177254 DUDX -853.643 -70.3781 -58.9916 PRESSURE: 3942 -4296.67 -82.9416 -52.8003 -82.9416 -4266.93 24.696 -52.8003 24.696 -3847.78 GPRESSURE: 3942 -4292.99 -82.8385 -52.1218 -84.199 -4266.43 28.1979 -54.9766 24.4935 -3850.83 ENERGY: 3942 2614.1334 3623.2729 5547.3032 9.1031 -91425.9393 2564.9196 0.0000 0.0000 0.0000 -77067.2071 0.0000 -77067.2071 -77067.2071 0.0000 -4137.1273 -4136.7491 329585.6008 -4137.1273 -4136.7491 LINE MINIMIZER REDUCING GRADIENT FROM 3569.83 TO 3.56983 PRESSURE: 3943 -4289.19 -84.0228 -52.3957 -84.0228 -4261.79 26.1228 -52.3957 26.1228 -3848.54 GPRESSURE: 3943 -4289.34 -84.159 -52.4511 -85.0099 -4264.79 29.5808 -54.5495 25.894 -3851.99 ENERGY: 3943 2613.3156 3623.4519 5547.1918 9.0839 -91426.9044 2565.4150 0.0000 0.0000 0.0000 -77068.4461 0.0000 -77068.4461 -77068.4461 0.0000 -4133.1702 -4135.3745 329585.6008 -4133.1702 -4135.3745 PRESSURE: 3944 -4282.37 -85.1314 -51.9925 -85.1314 -4257.38 27.5633 -51.9925 27.5633 -3850 GPRESSURE: 3944 -4285.8 -85.5054 -52.7797 -85.853 -4263.31 30.9614 -54.1272 27.2785 -3853.28 ENERGY: 3944 2613.0691 3623.7992 5547.0910 9.0798 -91427.9203 2565.9530 0.0000 0.0000 0.0000 -77068.9282 0.0000 -77068.9282 -77068.9282 0.0000 -4129.9138 -4134.1298 329585.6008 -4129.9138 -4134.1298 PRESSURE: 3945 -4270.62 -87.4073 -51.2848 -87.4073 -4250.39 30.4799 -51.2848 30.4799 -3854.83 GPRESSURE: 3945 -4278.93 -88.2707 -53.5454 -87.5936 -4260.39 33.7033 -53.381 30.0223 -3856.1 ENERGY: 3945 2614.2945 3624.9975 5546.9211 9.1174 -91429.9154 2567.1611 0.0000 0.0000 0.0000 -77067.4236 0.0000 -77067.4236 -77067.4236 0.0000 -4125.2798 -4131.8067 329585.6008 -4125.2798 -4131.8067 LINE MINIMIZER BRACKET: DX 0.000468073 0.000936145 DU -0.482092 1.50459 DUDX -1866.26 -158.276 3275.05 PRESSURE: 3946 -4281.06 -85.369 -51.9224 -85.369 -4256.58 27.8645 -51.9224 27.8645 -3850.31 GPRESSURE: 3946 -4285.09 -85.7899 -52.8573 -86.0383 -4263.02 31.248 -54.0529 27.5658 -3853.5 ENERGY: 3946 2613.0884 3623.8888 5547.0721 9.0808 -91428.1063 2566.0659 0.0000 0.0000 0.0000 -77068.9104 0.0000 -77068.9104 -77068.9104 0.0000 -4129.3193 -4133.8697 329585.6008 -4129.3193 -4133.8697 LINE MINIMIZER BRACKET: DX 0.000468073 9.36145e-05 DU -0.482092 0.0178376 DUDX -1866.26 -158.276 183.941 PRESSURE: 3947 -4282.07 -85.1787 -51.9769 -85.1787 -4257.2 27.6389 -51.9769 27.6389 -3850.06 GPRESSURE: 3947 -4285.64 -85.5631 -52.7977 -85.8883 -4263.24 31.0345 -54.1109 27.3518 -3853.32 ENERGY: 3947 2613.0715 3623.8190 5547.0866 9.0800 -91427.9607 2565.9785 0.0000 0.0000 0.0000 -77068.9252 0.0000 -77068.9252 -77068.9252 0.0000 -4129.7745 -4134.0684 329585.6008 -4129.7745 -4134.0684 LINE MINIMIZER BRACKET: DX 0.000468073 2.12387e-05 DU -0.482092 0.00300886 DUDX -1866.26 -158.276 -80.6499 PRESSURE: 3948 -4282.37 -85.1314 -51.9925 -85.1314 -4257.38 27.5633 -51.9925 27.5633 -3850 GPRESSURE: 3948 -4285.8 -85.5054 -52.7797 -85.853 -4263.31 30.9614 -54.1272 27.2785 -3853.28 ENERGY: 3948 2613.0691 3623.7992 5547.0910 9.0798 -91427.9203 2565.9530 0.0000 0.0000 0.0000 -77068.9282 0.0000 -77068.9282 -77068.9282 0.0000 -4129.9138 -4134.1298 329585.6008 -4129.9138 -4134.1298 LINE MINIMIZER REDUCING GRADIENT FROM 2850.1 TO 2.8501 PRESSURE: 3949 -4278.47 -86.3724 -50.215 -86.3724 -4254.88 28.2728 -50.215 28.2728 -3847.47 GPRESSURE: 3949 -4283.24 -85.7771 -51.7121 -86.7403 -4262 31.4728 -52.7481 27.7552 -3850.09 ENERGY: 3949 2612.8005 3623.2798 5547.0044 9.0608 -91428.6343 2566.4467 0.0000 0.0000 0.0000 -77070.0420 0.0000 -77070.0420 -77070.0420 0.0000 -4126.9399 -4131.7779 329585.6008 -4126.9399 -4131.7779 PRESSURE: 3950 -4275.21 -87.6082 -48.4834 -87.6082 -4252.92 28.9249 -48.4834 28.9249 -3845.54 GPRESSURE: 3950 -4280.86 -86.0375 -50.6939 -87.6195 -4260.76 31.906 -51.423 28.158 -3847.07 TIMING: 3950 CPU: 1553.45, 0.38607/step Wall: 1553.45, 0.38607/step, 0.00536208 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3950 2613.0169 3622.9163 5546.9280 9.0521 -91429.4201 2566.9746 0.0000 0.0000 0.0000 -77070.5322 0.0000 -77070.5322 -77070.5322 0.0000 -4124.5586 -4129.5618 329585.6008 -4124.5586 -4129.5618 PRESSURE: 3951 -4270.12 -90.0503 -44.9235 -90.0503 -4250.78 30.2736 -44.9235 30.2736 -3843.13 GPRESSURE: 3951 -4276.12 -86.5297 -48.5656 -89.3488 -4258.62 32.7518 -48.6985 28.9359 -3841.15 ENERGY: 3951 2614.9064 3622.6575 5546.8055 9.0650 -91431.0120 2568.1361 0.0000 0.0000 0.0000 -77069.4415 0.0000 -77069.4415 -77069.4415 0.0000 -4121.3433 -4125.2966 329585.6008 -4121.3433 -4125.2966 LINE MINIMIZER BRACKET: DX 0.000526261 0.00105252 DU -0.490165 1.09067 DUDX -1544.92 -237.12 2387.34 PRESSURE: 3952 -4274.55 -87.8623 -48.1106 -87.8623 -4252.57 29.0664 -48.1106 29.0664 -3845.2 GPRESSURE: 3952 -4280.32 -86.0968 -50.4635 -87.8009 -4260.49 32.0018 -51.1336 28.2456 -3846.45 ENERGY: 3952 2613.1184 3622.8623 5546.9139 9.0516 -91429.5456 2567.0844 0.0000 0.0000 0.0000 -77070.5151 0.0000 -77070.5151 -77070.5151 0.0000 -4124.1062 -4129.0862 329585.6008 -4124.1062 -4129.0862 LINE MINIMIZER BRACKET: DX 0.000526261 0.000105252 DU -0.490165 0.0171206 DUDX -1544.92 -237.12 24.8017 PRESSURE: 3953 -4275.01 -87.6823 -48.3769 -87.6823 -4252.81 28.9637 -48.3769 28.9637 -3845.43 GPRESSURE: 3953 -4280.69 -86.054 -50.6286 -87.6721 -4260.67 31.9317 -51.3411 28.1809 -3846.88 ENERGY: 3953 2613.0450 3622.8996 5546.9238 9.0519 -91429.4530 2567.0070 0.0000 0.0000 0.0000 -77070.5257 0.0000 -77070.5257 -77070.5257 0.0000 -4124.4172 -4129.4162 329585.6008 -4124.4172 -4129.4162 LINE MINIMIZER BRACKET: DX 0.000526261 3.12137e-05 DU -0.490165 0.00650026 DUDX -1544.92 -237.12 -159.469 PRESSURE: 3954 -4275.21 -87.6082 -48.4834 -87.6082 -4252.92 28.9249 -48.4834 28.9249 -3845.54 GPRESSURE: 3954 -4280.86 -86.0375 -50.6939 -87.6195 -4260.76 31.906 -51.423 28.158 -3847.07 ENERGY: 3954 2613.0169 3622.9163 5546.9280 9.0521 -91429.4201 2566.9746 0.0000 0.0000 0.0000 -77070.5322 0.0000 -77070.5322 -77070.5322 0.0000 -4124.5586 -4129.5618 329585.6008 -4124.5586 -4129.5618 LINE MINIMIZER REDUCING GRADIENT FROM 2760.53 TO 2.76053 PRESSURE: 3955 -4275.37 -86.1678 -50.6716 -86.1678 -4255.43 27.3299 -50.6716 27.3299 -3840.84 GPRESSURE: 3955 -4279.16 -84.3664 -51.9755 -86.5583 -4260.21 31.3522 -53.0505 27.2288 -3841.41 ENERGY: 3955 2613.4521 3622.0503 5546.8723 9.0211 -91430.3900 2567.3057 0.0000 0.0000 0.0000 -77071.6887 0.0000 -77071.6887 -77071.6887 0.0000 -4123.8792 -4126.9277 329585.6008 -4123.8792 -4126.9277 PRESSURE: 3956 -4276.19 -84.7024 -52.8895 -84.7024 -4258.35 25.7507 -52.8895 25.7507 -3836.69 GPRESSURE: 3956 -4277.71 -82.6687 -53.2872 -85.4665 -4259.65 30.8077 -54.7071 26.3051 -3835.9 ENERGY: 3956 2614.3158 3621.3492 5546.8242 8.9963 -91431.4194 2567.6682 0.0000 0.0000 0.0000 -77072.2658 0.0000 -77072.2658 -77072.2658 0.0000 -4123.7398 -4124.4187 329585.6008 -4123.7398 -4124.4187 PRESSURE: 3957 -4279.13 -81.7231 -57.3212 -81.7231 -4265.65 22.5182 -57.3212 22.5182 -3829.68 GPRESSURE: 3957 -4274.87 -79.248 -55.911 -83.2529 -4258.66 29.6022 -58.0226 24.3576 -3824.99 ENERGY: 3957 2617.3300 3620.4426 5546.7509 8.9653 -91433.4339 2568.4900 0.0000 0.0000 0.0000 -77071.4551 0.0000 -77071.4551 -77071.4551 0.0000 -4124.8175 -4119.5071 329585.6008 -4124.8175 -4119.5071 LINE MINIMIZER BRACKET: DX 0.00053774 0.00107548 DU -0.57709 0.810686 DUDX -1585.99 -409.863 1949.47 PRESSURE: 3958 -4276.57 -84.1903 -53.6882 -84.1903 -4259.51 25.1822 -53.6882 25.1822 -3835.32 GPRESSURE: 3958 -4277.2 -82.0804 -53.7667 -85.0871 -4259.48 30.6001 -55.3072 25.9627 -3833.97 ENERGY: 3958 2614.7221 3621.1416 5546.8091 8.9891 -91431.7833 2567.8034 0.0000 0.0000 0.0000 -77072.3180 0.0000 -77072.3180 -77072.3180 0.0000 -4123.8040 -4123.5499 329585.6008 -4123.8040 -4123.5499 LINE MINIMIZER BRACKET: DX 0.000189403 0.000886077 DU -0.0522891 0.862975 DUDX -409.863 4.83823 1949.47 PRESSURE: 3959 -4276.54 -84.2298 -53.6106 -84.2298 -4259.4 25.2405 -53.6106 25.2405 -3835.45 GPRESSURE: 3959 -4277.26 -82.127 -53.7204 -85.1137 -4259.5 30.622 -55.2494 25.9982 -3834.16 ENERGY: 3959 2614.6791 3621.1614 5546.8105 8.9897 -91431.7487 2567.7897 0.0000 0.0000 0.0000 -77072.3182 0.0000 -77072.3182 -77072.3182 0.0000 -4123.7971 -4123.6387 329585.6008 -4123.7971 -4123.6387 LINE MINIMIZER BRACKET: DX 0.000170463 1.89403e-05 DU -0.0523984 0.000109231 DUDX -409.863 -36.6491 4.83823 PRESSURE: 3960 -4276.55 -84.212 -53.6366 -84.212 -4259.45 25.2108 -53.6366 25.2108 -3835.39 GPRESSURE: 3960 -4277.23 -82.1059 -53.7331 -85.1017 -4259.49 30.6079 -55.2668 25.9786 -3834.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 2614.6976 3621.1529 5546.8099 8.9894 -91431.7607 2567.7957 0.0000 0.0000 0.0000 -77072.3152 0.0000 -77072.3152 -77072.3152 0.0000 -4123.7965 -4123.5968 329585.6008 -4123.7965 -4123.5968 LINE MINIMIZER BRACKET: DX 0.000170463 8.18256e-06 DU -0.0523984 0.0029187 DUDX -409.863 -36.6491 -18.7067 PRESSURE: 3961 -4276.54 -84.2298 -53.6106 -84.2298 -4259.4 25.2405 -53.6106 25.2405 -3835.45 GPRESSURE: 3961 -4277.26 -82.127 -53.7204 -85.1137 -4259.5 30.622 -55.2494 25.9982 -3834.16 ENERGY: 3961 2614.6791 3621.1614 5546.8105 8.9897 -91431.7487 2567.7897 0.0000 0.0000 0.0000 -77072.3182 0.0000 -77072.3182 -77072.3182 0.0000 -4123.7971 -4123.6387 329585.6008 -4123.7971 -4123.6387 LINE MINIMIZER REDUCING GRADIENT FROM 3229.15 TO 3.22915 PRESSURE: 3962 -4277.62 -83.3421 -54.8089 -83.3421 -4262.64 27.0812 -54.8089 27.0812 -3838.92 GPRESSURE: 3962 -4277.49 -81.9181 -53.7917 -84.5493 -4259.8 32.0547 -55.4157 27.4574 -3835.72 ENERGY: 3962 2615.0607 3620.0637 5546.7538 8.9819 -91432.8498 2568.4665 0.0000 0.0000 0.0000 -77073.5231 0.0000 -77073.5231 -77073.5231 0.0000 -4126.3921 -4124.3385 329585.6008 -4126.3921 -4124.3385 PRESSURE: 3963 -4279.27 -82.4236 -56.1382 -82.4236 -4266.44 28.9284 -56.1382 28.9284 -3842.88 GPRESSURE: 3963 -4277.8 -81.6858 -53.9853 -83.9634 -4260.11 33.4901 -55.7013 28.9139 -3837.29 ENERGY: 3963 2615.9187 3619.1150 5546.7079 8.9855 -91433.9294 2569.1816 0.0000 0.0000 0.0000 -77074.0207 0.0000 -77074.0207 -77074.0207 0.0000 -4129.5316 -4125.0671 329585.6008 -4129.5316 -4125.0671 PRESSURE: 3964 -4284.44 -80.4709 -58.6525 -80.4709 -4275.98 32.4736 -58.6525 32.4736 -3852.63 GPRESSURE: 3964 -4278.71 -81.1231 -54.2287 -82.6825 -4261.06 36.1793 -56.1381 31.6477 -3840.8 ENERGY: 3964 2619.0671 3617.6644 5546.6485 9.0277 -91436.2322 2570.7304 0.0000 0.0000 0.0000 -77073.0941 0.0000 -77073.0941 -77073.0941 0.0000 -4137.6863 -4126.8544 329585.6008 -4137.6863 -4126.8544 LINE MINIMIZER BRACKET: DX 0.000476325 0.000952651 DU -0.497602 0.9266 DUDX -1809.29 -386.142 2475.18 PRESSURE: 3965 -4279.9 -82.1464 -56.5121 -82.1464 -4267.64 29.4411 -56.5121 29.4411 -3844.16 GPRESSURE: 3965 -4277.94 -81.605 -54.0368 -83.7816 -4260.22 33.8815 -55.7814 29.3113 -3837.8 ENERGY: 3965 2616.2495 3618.8726 5546.6968 8.9887 -91434.2688 2569.3919 0.0000 0.0000 0.0000 -77074.0692 0.0000 -77074.0692 -77074.0692 0.0000 -4130.5658 -4125.3205 329585.6008 -4130.5658 -4125.3205 LINE MINIMIZER BRACKET: DX 0.000135362 0.000817289 DU -0.0485205 0.975121 DUDX -386.142 19.0022 2475.18 PRESSURE: 3966 -4279.84 -82.1693 -56.4786 -82.1693 -4267.52 29.3883 -56.4786 29.3883 -3844.04 GPRESSURE: 3966 -4277.93 -81.6081 -54.0348 -83.7949 -4260.21 33.8412 -55.7772 29.2704 -3837.76 ENERGY: 3966 2616.2147 3618.8963 5546.6979 8.9883 -91434.2405 2569.3708 0.0000 0.0000 0.0000 -77074.0726 0.0000 -77074.0726 -77074.0726 0.0000 -4130.4670 -4125.3017 329585.6008 -4130.4670 -4125.3017 LINE MINIMIZER BRACKET: DX 0.000121826 1.35362e-05 DU -0.0518584 0.00333794 DUDX -386.142 -21.5594 19.0022 PRESSURE: 3967 -4279.84 -82.1653 -56.4802 -82.1653 -4267.53 29.3936 -56.4802 29.3936 -3844.05 GPRESSURE: 3967 -4277.93 -81.606 -54.0329 -83.7922 -4260.21 33.8451 -55.7758 29.2744 -3837.76 ENERGY: 3967 2616.2182 3618.8939 5546.6978 8.9884 -91434.2399 2569.3729 0.0000 0.0000 0.0000 -77074.0687 0.0000 -77074.0687 -77074.0687 0.0000 -4130.4727 -4125.2994 329585.6008 -4130.4727 -4125.2994 LINE MINIMIZER BRACKET: DX 0.000121826 1.35362e-06 DU -0.0518584 0.00380903 DUDX -386.142 -21.5594 -17.4912 PRESSURE: 3968 -4279.84 -82.1693 -56.4786 -82.1693 -4267.52 29.3883 -56.4786 29.3883 -3844.04 GPRESSURE: 3968 -4277.93 -81.6081 -54.0348 -83.7949 -4260.21 33.8412 -55.7772 29.2704 -3837.76 ENERGY: 3968 2616.2147 3618.8963 5546.6979 8.9883 -91434.2405 2569.3708 0.0000 0.0000 0.0000 -77074.0726 0.0000 -77074.0726 -77074.0726 0.0000 -4130.4670 -4125.3017 329585.6008 -4130.4670 -4125.3017 LINE MINIMIZER REDUCING GRADIENT FROM 3211.9 TO 3.2119 PRESSURE: 3969 -4276.97 -83.325 -55.2634 -83.325 -4267.9 31.6104 -55.2634 31.6104 -3841.47 GPRESSURE: 3969 -4276.03 -83.3659 -53.1019 -84.9465 -4261.2 34.2728 -54.8426 30.2271 -3835.93 ENERGY: 3969 2616.2075 3617.7480 5546.6598 9.0021 -91435.0390 2570.1115 0.0000 0.0000 0.0000 -77075.3101 0.0000 -77075.3101 -77075.3101 0.0000 -4128.7815 -4124.3862 329585.6008 -4128.7815 -4124.3862 PRESSURE: 3970 -4274.65 -84.4492 -54.0504 -84.4492 -4268.81 33.8232 -54.0504 33.8232 -3839.45 GPRESSURE: 3970 -4274.14 -85.092 -52.1738 -86.0691 -4262.17 34.6892 -53.9107 31.1617 -3834.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 2616.6642 3616.7533 5546.6296 9.0216 -91435.8079 2570.8909 0.0000 0.0000 0.0000 -77075.8483 0.0000 -77075.8483 -77075.8483 0.0000 -4127.6350 -4123.4832 329585.6008 -4127.6350 -4123.4832 PRESSURE: 3971 -4271.76 -86.7401 -51.769 -86.7401 -4272.37 38.2106 -51.769 38.2106 -3837.03 GPRESSURE: 3971 -4270.56 -88.599 -50.4703 -88.3534 -4264.22 35.4542 -52.1942 32.9833 -3830.71 ENERGY: 3971 2618.9714 3615.2245 5546.5929 9.0779 -91437.3386 2572.5693 0.0000 0.0000 0.0000 -77074.9027 0.0000 -77074.9027 -77074.9027 0.0000 -4127.0528 -4121.8308 329585.6008 -4127.0528 -4121.8308 LINE MINIMIZER BRACKET: DX 0.000474205 0.000948411 DU -0.538276 0.945676 DUDX -1816.47 -417.872 2392.01 PRESSURE: 3972 -4274.07 -84.769 -53.7075 -84.769 -4269.19 34.4751 -53.7075 34.4751 -3838.93 GPRESSURE: 3972 -4273.6 -85.5903 -51.9165 -86.3879 -4262.46 34.8075 -53.6508 31.4365 -3833.6 ENERGY: 3972 2616.8878 3616.4889 5546.6222 9.0285 -91436.0280 2571.1285 0.0000 0.0000 0.0000 -77075.8720 0.0000 -77075.8720 -77075.8720 0.0000 -4127.3979 -4123.2180 329585.6008 -4127.3979 -4123.2180 LINE MINIMIZER BRACKET: DX 0.000140041 0.000808369 DU -0.0236944 0.969371 DUDX -417.872 -4.10562 2392.01 PRESSURE: 3973 -4273.85 -84.96 -53.5335 -84.96 -4269.46 34.8754 -53.5335 34.8754 -3838.66 GPRESSURE: 3973 -4273.36 -85.8836 -51.791 -86.5794 -4262.67 34.9009 -53.523 31.6216 -3833.29 ENERGY: 3973 2617.0354 3616.3424 5546.6182 9.0327 -91436.1891 2571.2673 0.0000 0.0000 0.0000 -77075.8931 0.0000 -77075.8931 -77075.8931 0.0000 -4127.3238 -4123.1081 329585.6008 -4127.3238 -4123.1081 LINE MINIMIZER BRACKET: DX 8.08369e-05 0.000727532 DU -0.0210726 0.990443 DUDX -4.10562 235.073 2392.01 PRESSURE: 3974 -4273.91 -84.9163 -53.5654 -84.9163 -4269.39 34.7774 -53.5654 34.7774 -3838.72 GPRESSURE: 3974 -4273.43 -85.8158 -51.8112 -86.5363 -4262.61 34.8755 -53.5443 31.5749 -3833.36 ENERGY: 3974 2616.9992 3616.3767 5546.6192 9.0317 -91436.1504 2571.2343 0.0000 0.0000 0.0000 -77075.8893 0.0000 -77075.8893 -77075.8893 0.0000 -4127.3392 -4123.1332 329585.6008 -4127.3392 -4123.1332 LINE MINIMIZER BRACKET: DX 1.91653e-05 0.000727532 DU -0.00375124 0.990443 DUDX 178.373 235.073 2392.01 PRESSURE: 3975 -4273.85 -84.96 -53.5335 -84.96 -4269.46 34.8754 -53.5335 34.8754 -3838.66 GPRESSURE: 3975 -4273.36 -85.8836 -51.791 -86.5794 -4262.67 34.9009 -53.523 31.6216 -3833.29 ENERGY: 3975 2617.0354 3616.3424 5546.6182 9.0327 -91436.1891 2571.2673 0.0000 0.0000 0.0000 -77075.8931 0.0000 -77075.8931 -77075.8931 0.0000 -4127.3238 -4123.1081 329585.6008 -4127.3238 -4123.1081 LINE MINIMIZER REDUCING GRADIENT FROM 3146.17 TO 3.14617 PRESSURE: 3976 -4276.89 -85.0762 -51.7491 -85.0762 -4267.68 33.8247 -51.7491 33.8247 -3839.33 GPRESSURE: 3976 -4274.81 -86.3754 -50.2001 -86.4822 -4260.55 34.2486 -52.1555 31.0523 -3833.63 ENERGY: 3976 2616.6808 3616.0266 5546.6100 9.0358 -91437.4401 2572.0650 0.0000 0.0000 0.0000 -77077.0220 0.0000 -77077.0220 -77077.0220 0.0000 -4127.9672 -4122.9983 329585.6008 -4127.9672 -4122.9983 PRESSURE: 3977 -4280.54 -85.1462 -49.9712 -85.1462 -4266.58 32.8108 -49.9712 32.8108 -3840.55 GPRESSURE: 3977 -4276.33 -86.8232 -48.6127 -86.3459 -4258.56 33.6311 -50.7908 30.5106 -3834 ENERGY: 3977 2616.7420 3615.8438 5546.6095 9.0478 -91438.7066 2572.9021 0.0000 0.0000 0.0000 -77077.5614 0.0000 -77077.5614 -77077.5614 0.0000 -4129.2232 -4122.9617 329585.6008 -4129.2232 -4122.9617 PRESSURE: 3978 -4289.86 -85.2474 -46.4929 -85.2474 -4266.19 30.6211 -46.4929 30.6211 -3844.98 GPRESSURE: 3978 -4279.73 -87.692 -45.5107 -86.0313 -4254.69 32.2157 -48.1341 29.2528 -3835.22 ENERGY: 3978 2618.1147 3615.8771 5546.6320 9.0983 -91441.3764 2574.6990 0.0000 0.0000 0.0000 -77076.9553 0.0000 -77076.9553 -77076.9553 0.0000 -4133.6762 -4123.2131 329585.6008 -4133.6762 -4123.2131 LINE MINIMIZER BRACKET: DX 0.000457183 0.000914366 DU -0.539428 0.606149 DUDX -1842.03 -534.295 2095.86 PRESSURE: 3979 -4282.43 -85.1487 -49.1955 -85.1487 -4266.28 32.3201 -49.1955 32.3201 -3841.34 GPRESSURE: 3979 -4277.08 -86.9928 -47.9211 -86.2571 -4257.68 33.3188 -50.1958 30.228 -3834.25 ENERGY: 3979 2616.9037 3615.8051 5546.6118 9.0560 -91439.3078 2573.2888 0.0000 0.0000 0.0000 -77077.6424 0.0000 -77077.6424 -77077.6424 0.0000 -4130.0174 -4123.0044 329585.6008 -4130.0174 -4123.0044 LINE MINIMIZER BRACKET: DX 0.000204033 0.000710333 DU -0.0810047 0.687153 DUDX -534.295 50.905 2095.86 PRESSURE: 3980 -4282.23 -85.1634 -49.2802 -85.1634 -4266.31 32.3669 -49.2802 32.3669 -3841.25 GPRESSURE: 3980 -4277 -86.9912 -47.9976 -86.2794 -4257.77 33.3482 -50.2626 30.254 -3834.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 2616.8838 3615.8078 5546.6115 9.0551 -91439.2450 2573.2497 0.0000 0.0000 0.0000 -77077.6370 0.0000 -77077.6370 -77077.6370 0.0000 -4129.9295 -4122.9963 329585.6008 -4129.9295 -4122.9963 LINE MINIMIZER BRACKET: DX 2.04033e-05 0.000710333 DU -0.00537291 0.687153 DUDX -7.74419 50.905 2095.86 PRESSURE: 3981 -4282.41 -85.1548 -49.2063 -85.1548 -4266.29 32.3234 -49.2063 32.3234 -3841.33 GPRESSURE: 3981 -4277.07 -86.9972 -47.9311 -86.2638 -4257.69 33.3204 -50.2048 30.2291 -3834.25 ENERGY: 3981 2616.9016 3615.8054 5546.6118 9.0559 -91439.3013 2573.2848 0.0000 0.0000 0.0000 -77077.6417 0.0000 -77077.6417 -77077.6417 0.0000 -4130.0084 -4123.0034 329585.6008 -4130.0084 -4123.0034 LINE MINIMIZER BRACKET: DX 2.04033e-06 0.000710333 DU -0.000726168 0.687153 DUDX 45.0317 50.905 2095.86 PRESSURE: 3982 -4282.43 -85.1487 -49.1955 -85.1487 -4266.28 32.3201 -49.1955 32.3201 -3841.34 GPRESSURE: 3982 -4277.08 -86.9928 -47.9211 -86.2571 -4257.68 33.3188 -50.1958 30.228 -3834.25 ENERGY: 3982 2616.9037 3615.8051 5546.6118 9.0560 -91439.3078 2573.2888 0.0000 0.0000 0.0000 -77077.6424 0.0000 -77077.6424 -77077.6424 0.0000 -4130.0174 -4123.0044 329585.6008 -4130.0174 -4123.0044 LINE MINIMIZER REDUCING GRADIENT FROM 3335.04 TO 3.33504 PRESSURE: 3983 -4285.34 -83.9592 -50.2489 -83.9592 -4269.05 32.5866 -50.2489 32.5866 -3842.06 GPRESSURE: 3983 -4276.79 -85.902 -48.2035 -84.8358 -4257.98 35.0105 -51.2737 31.6059 -3833.91 ENERGY: 3983 2616.7628 3616.3880 5546.5970 9.0327 -91441.8989 2574.2560 0.0000 0.0000 0.0000 -77078.8624 0.0000 -77078.8624 -77078.8624 0.0000 -4132.1492 -4122.8922 329585.6008 -4132.1492 -4122.8922 PRESSURE: 3984 -4288.8 -82.8107 -51.3369 -82.8107 -4272.42 32.7818 -51.3369 32.7818 -3843.41 GPRESSURE: 3984 -4276.49 -84.8511 -48.5283 -83.4523 -4258.31 36.6155 -52.3865 32.9095 -3833.67 ENERGY: 3984 2617.1305 3617.1108 5546.5917 9.0211 -91444.4827 2575.2615 0.0000 0.0000 0.0000 -77079.3671 0.0000 -77079.3671 -77079.3671 0.0000 -4134.8776 -4122.8245 329585.6008 -4134.8776 -4122.8245 PRESSURE: 3985 -4297.32 -80.4425 -53.4739 -80.4425 -4280.98 33.19 -53.4739 33.19 -3847.75 GPRESSURE: 3985 -4275.84 -82.6995 -49.1368 -80.6281 -4259.07 39.8172 -54.5728 35.4924 -3833.28 ENERGY: 3985 2619.3944 3618.9761 5546.6098 9.0330 -91449.5368 2577.3907 0.0000 0.0000 0.0000 -77078.1327 0.0000 -77078.1327 -77078.1327 0.0000 -4142.0149 -4122.7281 329585.6008 -4142.0149 -4122.7281 LINE MINIMIZER BRACKET: DX 0.000455486 0.000910973 DU -0.504678 1.23438 DUDX -1798.56 -257.913 2837.17 PRESSURE: 3986 -4289.58 -82.5673 -51.5529 -82.5673 -4273.2 32.8253 -51.5529 32.8253 -3843.77 GPRESSURE: 3986 -4276.44 -84.6283 -48.5903 -83.1608 -4258.41 36.9397 -52.6081 33.1728 -3833.66 ENERGY: 3986 2617.2651 3617.2722 5546.5918 9.0202 -91445.0158 2575.4672 0.0000 0.0000 0.0000 -77079.3993 0.0000 -77079.3993 -77079.3993 0.0000 -4135.5152 -4122.8371 329585.6008 -4135.5152 -4122.8371 LINE MINIMIZER BRACKET: DX 9.10973e-05 0.000819875 DU -0.032264 1.26665 DUDX -257.913 50.5559 2837.17 PRESSURE: 3987 -4289.5 -82.5854 -51.5302 -82.5854 -4273.13 32.8123 -51.5302 32.8123 -3843.73 GPRESSURE: 3987 -4276.45 -84.6447 -48.5833 -83.1834 -4258.41 36.8987 -52.5846 33.1384 -3833.66 ENERGY: 3987 2617.2508 3617.2558 5546.5917 9.0202 -91444.9658 2575.4466 0.0000 0.0000 0.0000 -77079.4006 0.0000 -77079.4006 -77079.4006 0.0000 -4135.4542 -4122.8398 329585.6008 -4135.4542 -4122.8398 LINE MINIMIZER BRACKET: DX 8.19875e-05 9.10973e-06 DU -0.0335852 0.00132113 DUDX -257.913 19.6637 50.5559 PRESSURE: 3988 -4289.42 -82.6049 -51.5081 -82.6049 -4273.05 32.809 -51.5081 32.809 -3843.7 GPRESSURE: 3988 -4276.44 -84.6634 -48.5751 -83.2073 -4258.4 36.8703 -52.5619 33.1155 -3833.67 ENERGY: 3988 2617.2380 3617.2411 5546.5917 9.0203 -91444.9137 2575.4280 0.0000 0.0000 0.0000 -77079.3945 0.0000 -77079.3945 -77079.3945 0.0000 -4135.3912 -4122.8336 329585.6008 -4135.3912 -4122.8336 LINE MINIMIZER BRACKET: DX 8.19875e-06 9.10973e-06 DU -0.00613679 0.00132113 DUDX -8.11297 19.6637 50.5559 PRESSURE: 3989 -4289.49 -82.5874 -51.5256 -82.5874 -4273.13 32.812 -51.5256 32.812 -3843.73 GPRESSURE: 3989 -4276.45 -84.647 -48.5799 -83.1858 -4258.41 36.896 -52.5799 33.1363 -3833.66 ENERGY: 3989 2617.2495 3617.2543 5546.5917 9.0202 -91444.9611 2575.4447 0.0000 0.0000 0.0000 -77079.4006 0.0000 -77079.4006 -77079.4006 0.0000 -4135.4484 -4122.8398 329585.6008 -4135.4484 -4122.8398 LINE MINIMIZER BRACKET: DX 8.19875e-07 9.10973e-06 DU -2.82382e-05 0.00132113 DUDX 16.8875 19.6637 50.5559 PRESSURE: 3990 -4289.5 -82.5854 -51.5302 -82.5854 -4273.13 32.8123 -51.5302 32.8123 -3843.73 GPRESSURE: 3990 -4276.45 -84.6447 -48.5833 -83.1834 -4258.41 36.8987 -52.5846 33.1384 -3833.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 2617.2508 3617.2558 5546.5917 9.0202 -91444.9658 2575.4466 0.0000 0.0000 0.0000 -77079.4006 0.0000 -77079.4006 -77079.4006 0.0000 -4135.4542 -4122.8398 329585.6008 -4135.4542 -4122.8398 LINE MINIMIZER REDUCING GRADIENT FROM 2786.29 TO 2.78629 PRESSURE: 3991 -4288 -84.9956 -50.9202 -84.9956 -4274.69 32.7474 -50.9202 32.7474 -3839.39 GPRESSURE: 3991 -4275.37 -86.4898 -47.8615 -85.1739 -4261.08 36.7875 -52.5924 32.9807 -3830.55 ENERGY: 3991 2617.1130 3618.2846 5546.5472 8.9878 -91447.6687 2576.3063 0.0000 0.0000 0.0000 -77080.4298 0.0000 -77080.4298 -77080.4298 0.0000 -4134.0260 -4122.3331 329585.6008 -4134.0260 -4122.3331 PRESSURE: 3992 -4287.03 -87.4115 -50.3094 -87.4115 -4276.76 32.6215 -50.3094 32.6215 -3835.47 GPRESSURE: 3992 -4274.39 -88.3457 -47.1445 -87.1667 -4263.78 36.6185 -52.5958 32.7715 -3827.43 ENERGY: 3992 2617.4229 3619.4701 5546.5115 8.9637 -91450.3569 2577.1959 0.0000 0.0000 0.0000 -77080.7928 0.0000 -77080.7928 -77080.7928 0.0000 -4133.0876 -4121.8670 329585.6008 -4133.0876 -4121.8670 PRESSURE: 3993 -4286.7 -92.1936 -49.1694 -92.1936 -4282.4 32.4037 -49.1694 32.4037 -3829.12 GPRESSURE: 3993 -4272.68 -92.0281 -45.8 -91.1138 -4269.28 36.3078 -52.6805 32.3923 -3821.42 ENERGY: 3993 2619.3870 3622.3109 5546.4668 8.9398 -91455.7411 2579.0678 0.0000 0.0000 0.0000 -77079.5688 0.0000 -77079.5688 -77079.5688 0.0000 -4132.7405 -4121.1266 329585.6008 -4132.7405 -4121.1266 LINE MINIMIZER BRACKET: DX 0.00049696 0.000993919 DU -0.362973 1.22398 DUDX -1492.6 -197.203 2401.33 PRESSURE: 3994 -4286.92 -87.8924 -50.1803 -87.8924 -4277.24 32.603 -50.1803 32.603 -3834.75 GPRESSURE: 3994 -4274.22 -88.7156 -46.9953 -87.5659 -4264.33 36.5905 -52.5873 32.7368 -3826.83 ENERGY: 3994 2617.5387 3619.7259 5546.5055 8.9598 -91450.9034 2577.3775 0.0000 0.0000 0.0000 -77080.7960 0.0000 -77080.7960 -77080.7960 0.0000 -4132.9711 -4121.7922 329585.6008 -4132.9711 -4121.7922 LINE MINIMIZER BRACKET: DX 9.93919e-05 0.000894527 DU -0.00317837 1.22716 DUDX -197.203 62.1584 2401.33 PRESSURE: 3995 -4286.97 -87.7312 -50.226 -87.7312 -4277.09 32.6157 -50.226 32.6157 -3834.99 GPRESSURE: 3995 -4274.29 -88.5905 -47.0465 -87.431 -4264.16 36.6064 -52.5936 32.7552 -3827.03 ENERGY: 3995 2617.4985 3619.6408 5546.5074 8.9611 -91450.7317 2577.3174 0.0000 0.0000 0.0000 -77080.8065 0.0000 -77080.8065 -77080.8065 0.0000 -4133.0176 -4121.8269 329585.6008 -4133.0176 -4121.8269 LINE MINIMIZER BRACKET: DX 6.65777e-05 3.28142e-05 DU -0.0137078 0.0105295 DUDX -197.203 -23.5162 62.1584 PRESSURE: 3996 -4286.95 -87.7543 -50.2224 -87.7543 -4277.1 32.6172 -50.2224 32.6172 -3834.96 GPRESSURE: 3996 -4274.27 -88.61 -47.0427 -87.4512 -4264.17 36.6078 -52.5938 32.7558 -3827.01 ENERGY: 3996 2617.5024 3619.6493 5546.5072 8.9610 -91450.7424 2577.3234 0.0000 0.0000 0.0000 -77080.7991 0.0000 -77080.7991 -77080.7991 0.0000 -4133.0052 -4121.8157 329585.6008 -4133.0052 -4121.8157 LINE MINIMIZER BRACKET: DX 6.65777e-05 3.28142e-06 DU -0.0137078 0.00741192 DUDX -197.203 -23.5162 -14.9409 PRESSURE: 3997 -4286.97 -87.7312 -50.226 -87.7312 -4277.09 32.6157 -50.226 32.6157 -3834.99 GPRESSURE: 3997 -4274.29 -88.5905 -47.0465 -87.431 -4264.16 36.6064 -52.5936 32.7552 -3827.03 ENERGY: 3997 2617.4985 3619.6408 5546.5074 8.9611 -91450.7317 2577.3174 0.0000 0.0000 0.0000 -77080.8065 0.0000 -77080.8065 -77080.8065 0.0000 -4133.0176 -4121.8269 329585.6008 -4133.0176 -4121.8269 LINE MINIMIZER REDUCING GRADIENT FROM 2834 TO 2.834 PRESSURE: 3998 -4283.11 -86.6021 -48.8708 -86.6021 -4269.71 31.5219 -48.8708 31.5219 -3833.05 GPRESSURE: 3998 -4275.14 -86.9322 -47.0274 -85.7183 -4262.73 35.5637 -52.5083 31.8191 -3828.32 ENERGY: 3998 2616.2794 3620.9561 5546.4431 8.9725 -91452.6493 2578.1744 0.0000 0.0000 0.0000 -77081.8238 0.0000 -77081.8238 -77081.8238 0.0000 -4128.6227 -4122.0607 329585.6008 -4128.6227 -4122.0607 PRESSURE: 3999 -4279.79 -85.4757 -47.5564 -85.4757 -4262.88 30.3948 -47.5564 30.3948 -3831.68 GPRESSURE: 3999 -4276.09 -85.2849 -47.045 -84.0086 -4261.38 34.4916 -52.4622 30.8489 -3829.76 ENERGY: 3999 2615.4537 3622.4168 5546.3857 8.9917 -91454.6176 2579.0598 0.0000 0.0000 0.0000 -77082.3098 0.0000 -77082.3098 -77082.3098 0.0000 -4124.7865 -4122.4067 329585.6008 -4124.7865 -4122.4067 PRESSURE: 4000 -4279.79 -85.4757 -47.5564 -85.4757 -4262.88 30.3948 -47.5564 30.3948 -3831.68 GPRESSURE: 4000 -4276.09 -85.2849 -47.045 -84.0086 -4261.38 34.4916 -52.4622 30.8489 -3829.76 TIMING: 4000 CPU: 1572.77, 0.386338/step Wall: 1572.77, 0.386338/step, 0 hours remaining, 2570.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 2615.4537 3622.4168 5546.3857 8.9917 -91454.6176 2579.0598 0.0000 0.0000 0.0000 -77082.3098 0.0000 -77082.3098 -77082.3098 0.0000 -4124.7865 -4122.4067 329585.6008 -4124.7865 -4122.4067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 4000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 4000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 4000 ==================================================== WallClock: 1574.084351 CPUTime: 1574.084351 Memory: 2550.683594 MB Program finished.