Charm++> No provisioning arguments specified. Running with a single PE. Use +auto-provision to fully subscribe resources or +p1 to silence this message. Charm++: standalone mode (not using charmrun) Charm++> Running in Multicore mode: 1 threads (PEs) Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.10.1-0-gcc60a79-namd-charm-6.10.1-build-2020-Mar-05-18422 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 hosts Charm++> cpu topology info is gathered in 0.001 seconds. Info: NAMD Git-2020-04-21 for Linux-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 61001 for multicore-linux-x86_64-iccstatic Info: Built Tue Apr 21 02:26:01 CDT 2020 by jim on belfast.ks.uiuc.edu Info: 1 NAMD Git-2020-04-21 Linux-x86_64-multicore 1 exp-2-13 xiaogenz Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00281833 s CkLoopLib is used in SMP with simple dynamic scheduling (converse-level notification) Info: 58.5234 MB of memory in use based on /proc/self/stat Info: Configuration file is /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6nr9A/logfile2/adk-step3.namd Info: Changed directory to /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6nr9A/logfile2 TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: VELOCITY FILE adk-step2.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 80 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME adk-step3.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME adk-step3 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME adk-step3.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 9 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11 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 2.5 Info: PATCH DIMENSION 13.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: GRID FORCE ACTIVE Info: Please include this reference in published work using Info: the Gridforce module of NAMD: David Wells, Volha Abramkina, Info: and Aleksei Aksimentiev, J. Chem. Phys. 127:125101-10 (2007). Info: MGRIDFORCE key 0 Info: Potfile /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6nr9A/logfile2/initial_model_MD_rig-grid.dx Info: Scale 10 10 10 Info: File /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6nr9A/logfile2/initial_model_MD_rig_autopsf-grid.pdb Info: Col O Info: ChargeCol B Info: VOffset 0 0 0 Info: Continuous K1 FALSE Info: Continuous K2 FALSE Info: Continuous K3 FALSE Info: Volts FALSE Info: Gridforce-Lite FALSE Info: Gridforce-CheckSize TRUE Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS 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 : WATER Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1637096480 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6nr9A/logfile2/initial_model_MD_rig_autopsf.pdb Info: STRUCTURE FILE /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6nr9A/logfile2/initial_model_MD_rig_autopsf.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_prot.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES adk-step2.restart.coor Info: SUMMARY OF PARAMETERS: Info: 132 BONDS Info: 362 ANGLES Info: 702 DIHEDRAL Info: 35 IMPROPER Info: 6 CROSSTERM Info: 53 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.111611 Info: READING EXTRA BONDS FILE /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6nr9A/logfile2/initial_model_MD_rig-extrabonds.txt Info: READING EXTRA BONDS FILE /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6nr9A/logfile2/initial_model_MD_rig-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6nr9A/logfile2/initial_model_MD_rig-extrabonds-chaira.txt Info: READ 106 EXTRA BONDS Info: READ 106 EXTRA ANGLES Warning: EXTRA ANGLES ARE COSINE-BASED BY DEFAULT TO MATCH PREVIOUS VERSIONS Warning: FOR NORMAL HARMONIC EXTRA ANGLES SET extraBondsCosAngles off Info: READ 1039 EXTRA DIHEDRALS Info: READ 1122 EXTRA IMPROPERS Info: Reading pdb file /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6nr9A/logfile2/initial_model_MD_rig_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.00948477 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 8068 ATOMS Info: 8209 BONDS Info: 14856 ANGLES Info: 22442 DIHEDRALS Info: 2506 IMPROPERS Info: 516 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 24204 DEGREES OF FREEDOM Info: 3950 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 3950 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 56479.6 amu Info: TOTAL CHARGE = -1.99999 e Info: ***************************** Info: Reading from binary file adk-step2.restart.coor Info: Info: Entering startup at 0.173823 s, 66.2656 MB of memory in use Info: Startup phase 0 took 6.2949e-05 s, 66.2656 MB of memory in use Info: ADDED 44109 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00580538 s, 68.6562 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 705 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 5.9557e-22 AT 9.99687 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 6.80795e-17 AT 9.99687 Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000290185 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.36772e-31 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.31322e-16 AT 9.99687 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 3.55429e-25 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 4.84505e-17 AT 9.99687 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00377068 AT 9.07951 Info: Startup phase 2 took 0.000232467 s, 68.6562 MB of memory in use Info: Startup phase 3 took 2.0449e-05 s, 68.6562 MB of memory in use Info: Startup phase 4 took 1.8545e-05 s, 68.6562 MB of memory in use Info: Startup phase 5 took 9.0871e-05 s, 68.6562 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS 230.985 166.052 179.233 290.567 237.341 253.485 Info: ADJUSTED ATOMS MINMAX IS 241.585 178.204 190.304 281.579 230.918 245.271 Info: PATCH GRID IS 3 BY 4 BY 5 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file adk-step2.restart.vel Info: REMOVING COM VELOCITY -0.0652759 -0.0568694 0.000565412 Info: LARGEST PATCH (38) HAS 353 ATOMS Info: TORUS A SIZE 1 USING 0 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 1 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.00447477 s, 70.1641 MB of memory in use Info: Startup phase 7 took 3.7351e-05 s, 70.1641 MB of memory in use Info: Startup phase 8 took 1.7693e-05 s, 70.1641 MB of memory in use Info: Startup phase 9 took 1.7302e-05 s, 70.1641 MB of memory in use Info: Startup phase 10 took 1.6632e-05 s, 70.1641 MB of memory in use Info: Startup phase 11 took 1.7483e-05 s, 70.1641 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 4.5335e-05 s, 70.1641 MB of memory in use Info: CREATING 850 COMPUTE OBJECTS Info: Startup phase 13 took 0.00145707 s, 72.2266 MB of memory in use Info: Startup phase 14 took 2.8854e-05 s, 72.2266 MB of memory in use Info: Startup phase 15 took 0.000108063 s, 79.9258 MB of memory in use Info: Finished startup at 0.186274 s, 79.9258 MB of memory in use TCL: Minimizing for 2000 steps PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 0 3857.3451 6060.7444 5161.3690 1254.7375 -48.5782 -1839.9650 0.0000 378257.5679 0.0000 392703.2208 0.0000 392703.2208 392703.2208 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.32555e+07 TO 13255.5 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 1990.2002 5236.9375 6038.8729 1227.4783 -48.5543 -1741.9846 0.0000 377895.7862 0.0000 390598.7362 0.0000 390598.7362 390598.7362 0.0000 PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 4981.6180 5710.8893 10955.7255 1642.2922 -48.5318 -1506.8125 0.0000 377538.6898 0.0000 399273.8704 0.0000 399273.8704 399273.8704 0.0000 LINE MINIMIZER BRACKET: DX 0.000573428 0.000573428 DU -2104.48 8675.13 DUDX -1.32555e+07 5.84547e+06 2.4284e+07 PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 2046.5034 5352.4552 5320.5712 1188.1635 -48.5615 -1785.2099 0.0000 378006.4262 0.0000 390080.3481 0.0000 390080.3481 390080.3481 0.0000 LINE MINIMIZER BRACKET: DX 0.000397296 0.000176132 DU -2622.87 518.388 DUDX -1.32555e+07 30078.1 5.84547e+06 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 2122.5813 5395.3957 5212.6918 1185.1063 -48.5632 -1793.2834 0.0000 378031.4426 0.0000 390105.3711 0.0000 390105.3711 390105.3711 0.0000 LINE MINIMIZER BRACKET: DX 3.97296e-05 0.000176132 DU -25.023 518.388 DUDX -1.29025e+06 30078.1 5.84547e+06 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 2053.0612 5356.4699 5308.8774 1187.7612 -48.5617 -1786.0444 0.0000 378008.9265 0.0000 390080.4902 0.0000 390080.4902 390080.4902 0.0000 LINE MINIMIZER BRACKET: DX 3.97296e-06 0.000176132 DU -0.142045 518.388 DUDX -101823 30078.1 5.84547e+06 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 2047.9809 5353.3669 5317.8821 1188.0697 -48.5615 -1785.4011 0.0000 378006.9969 0.0000 390080.3339 0.0000 390080.3339 390080.3339 0.0000 LINE MINIMIZER BRACKET: DX 3.06534e-06 9.07619e-07 DU -0.156247 0.0142015 DUDX -101823 -51.9629 30078.1 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 9.7182e+06 TO 9718.2 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 1893.8890 5080.0652 5628.9395 1230.3757 -48.6070 -1853.1823 0.0000 377857.9199 0.0000 389789.3999 0.0000 389789.3999 389789.3999 0.0000 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 2011.5891 4987.9610 9830.9161 1571.2903 -48.6682 -1880.1218 0.0000 377710.3370 0.0000 394183.3035 0.0000 394183.3035 394183.3035 0.0000 LINE MINIMIZER BRACKET: DX 0.000291643 0.000291643 DU -290.934 4393.9 DUDX -9.7182e+06 7.45326e+06 2.22215e+07 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 1929.0527 5179.4384 4970.8941 1173.4719 -48.5851 -1828.3567 0.0000 377923.4756 0.0000 389299.3911 0.0000 389299.3911 389299.3911 0.0000 LINE MINIMIZER BRACKET: DX 0.000163035 0.000128608 DU -780.943 490.009 DUDX -9.7182e+06 86365.6 7.45326e+06 PRESSURE: 10 0 0 0 0 0 0 0 0 0 GPRESSURE: 10 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10 1937.2158 5194.4486 4945.0599 1170.5347 -48.5825 -1824.6423 0.0000 377931.8068 0.0000 389305.8410 0.0000 389305.8410 389305.8410 0.0000 LINE MINIMIZER BRACKET: DX 1.63035e-05 0.000128608 DU -6.44995 490.009 DUDX -878468 86365.6 7.45326e+06 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 1929.8317 5180.9153 4967.7145 1173.1345 -48.5848 -1827.9910 0.0000 377924.3091 0.0000 389299.3292 0.0000 389299.3292 389299.3292 0.0000 LINE MINIMIZER BRACKET: DX 1.46732e-05 1.63035e-06 DU -6.51177 0.0618155 DUDX -878468 -9878.96 86365.6 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 1929.7508 5180.7624 4968.0369 1173.1689 -48.5848 -1828.0289 0.0000 377924.2234 0.0000 389299.3288 0.0000 389299.3288 389299.3288 0.0000 LINE MINIMIZER BRACKET: DX 1.68494e-07 1.46186e-06 DU -0.000432556 0.0622481 DUDX -9878.96 70.3296 86365.6 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.51986e+06 TO 3519.86 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 1800.9730 4996.9885 5107.9723 1141.2156 -48.5028 -1838.4502 0.0000 377792.2797 0.0000 388952.4761 0.0000 388952.4761 388952.4761 0.0000 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 1750.0398 4855.9414 6241.7289 1172.4196 -48.4224 -1836.0683 0.0000 377660.7634 0.0000 389796.4024 0.0000 389796.4024 389796.4024 0.0000 LINE MINIMIZER BRACKET: DX 0.000272334 0.000272334 DU -346.853 843.926 DUDX -3.51986e+06 1.00162e+06 5.05538e+06 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 1822.6511 5033.8418 4987.2124 1142.6451 -48.5207 -1837.2101 0.0000 377821.2842 0.0000 388921.9037 0.0000 388921.9037 388921.9037 0.0000 LINE MINIMIZER BRACKET: DX 0.00021239 5.99442e-05 DU -377.425 30.5725 DUDX -3.51986e+06 12325.4 1.00162e+06 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 1831.2333 5047.3858 4956.5117 1143.9048 -48.5271 -1836.6254 0.0000 377831.5666 0.0000 388925.4497 0.0000 388925.4497 388925.4497 0.0000 LINE MINIMIZER BRACKET: DX 2.1239e-05 5.99442e-05 DU -3.54605 30.5725 DUDX -346949 12325.4 1.00162e+06 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 1823.4881 5035.1848 4983.8535 1142.7532 -48.5214 -1837.1551 0.0000 377822.3128 0.0000 388921.9160 0.0000 388921.9160 388921.9160 0.0000 LINE MINIMIZER BRACKET: DX 2.1239e-06 5.99442e-05 DU -0.0122775 30.5725 DUDX -23403.1 12325.4 1.00162e+06 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 1822.9354 5034.2986 4986.0620 1142.6814 -48.5210 -1837.1915 0.0000 377821.6339 0.0000 388921.8989 0.0000 388921.8989 388921.8989 0.0000 LINE MINIMIZER BRACKET: DX 1.40099e-06 7.22904e-07 DU -0.0170429 0.00476538 DUDX -23403.1 169.763 12325.4 LINE MINIMIZER REDUCING GRADIENT FROM 4.56153e+06 TO 4561.53 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 1683.8418 4753.7611 4991.4923 1108.7828 -48.4444 -1853.5723 0.0000 377598.6586 0.0000 388234.5198 0.0000 388234.5198 388234.5198 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.839366 LDB: ============== END OF LOAD BALANCING =============== 0.839399 LDB: =============== DONE WITH MIGRATION ================ 0.839446 PRESSURE: 20 0 0 0 0 0 0 0 0 0 GPRESSURE: 20 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20 1663.1623 4549.6024 5217.5382 1093.5307 -48.3668 -1860.5247 0.0000 377376.0763 0.0000 387991.0186 0.0000 387991.0186 387991.0186 0.0000 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 1760.3715 4423.2797 5604.0114 1094.7329 -48.2879 -1857.5904 0.0000 377153.9097 0.0000 388130.4270 0.0000 388130.4270 388130.4270 0.0000 LINE MINIMIZER BRACKET: DX 0.000203547 0.000203547 DU -243.501 139.408 DUDX -2.2325e+06 -214035 1.55164e+06 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 1668.5430 4530.4541 5256.1279 1092.8489 -48.3575 -1860.7059 0.0000 377349.6061 0.0000 387988.5167 0.0000 387988.5167 387988.5167 0.0000 LINE MINIMIZER BRACKET: DX 2.42323e-05 0.000179315 DU -2.50187 141.91 DUDX -214035 6932.8 1.55164e+06 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 1667.9299 4532.3192 5252.1702 1092.9068 -48.3584 -1860.6941 0.0000 377352.2533 0.0000 387988.5268 0.0000 387988.5268 387988.5268 0.0000 LINE MINIMIZER BRACKET: DX 2.42323e-06 0.000179315 DU -0.0100963 141.91 DUDX -15018.2 6932.8 1.55164e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.0406e+07 TO 10406 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 1681.2132 4364.8159 4882.1970 1077.4406 -48.2942 -1848.7110 0.0000 377142.4119 0.0000 387251.0734 0.0000 387251.0734 387251.0734 0.0000 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 1757.3744 4253.6534 4968.0677 1090.5136 -48.2283 -1823.1129 0.0000 376932.9794 0.0000 387131.2473 0.0000 387131.2473 387131.2473 0.0000 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 1898.2158 4201.6500 5396.7070 1128.2459 -48.1607 -1778.9729 0.0000 376723.9708 0.0000 387521.6559 0.0000 387521.6559 387521.6559 0.0000 LINE MINIMIZER BRACKET: DX 0.000104693 0.000104693 DU -119.826 390.409 DUDX -3.8721e+06 1.41709e+06 5.96031e+06 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 1729.9357 4278.5810 4906.1584 1084.2979 -48.2467 -1831.7856 0.0000 376990.8664 0.0000 387109.8072 0.0000 387109.8072 387109.8072 0.0000 LINE MINIMIZER BRACKET: DX 7.57351e-05 2.89579e-05 DU -141.266 21.4401 DUDX -3.8721e+06 52617.8 1.41709e+06 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 1723.5688 4285.8422 4894.4799 1082.9899 -48.2515 -1833.8392 0.0000 377006.0109 0.0000 387110.8010 0.0000 387110.8010 387110.8010 0.0000 LINE MINIMIZER BRACKET: DX 7.57351e-06 2.89579e-05 DU -0.993749 21.4401 DUDX -315999 52617.8 1.41709e+06 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 1729.0040 4279.6014 4904.3691 1084.1026 -48.2474 -1832.0848 0.0000 376993.0331 0.0000 387109.7780 0.0000 387109.7780 387109.7780 0.0000 LINE MINIMIZER BRACKET: DX 6.48963e-06 1.08388e-06 DU -1.02301 0.0292643 DUDX -315999 182.02 52617.8 LINE MINIMIZER REDUCING GRADIENT FROM 3.47366e+06 TO 3473.66 PRESSURE: 30 0 0 0 0 0 0 0 0 0 GPRESSURE: 30 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30 1644.7077 4141.8346 4882.3967 1068.9923 -48.1399 -1821.8084 0.0000 376750.3228 0.0000 386618.3058 0.0000 386618.3058 386618.3058 0.0000 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 1626.1868 4058.6571 5517.1657 1096.7853 -48.0296 -1789.3123 0.0000 376508.2212 0.0000 386969.6742 0.0000 386969.6742 386969.6742 0.0000 LINE MINIMIZER BRACKET: DX 0.000253039 0.000253039 DU -491.472 351.368 DUDX -3.47366e+06 -306695 3.04755e+06 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 1639.9048 4131.0999 4915.7031 1069.7979 -48.1290 -1819.5251 0.0000 376726.0855 0.0000 386614.9370 0.0000 386614.9370 386614.9370 0.0000 LINE MINIMIZER BRACKET: DX 2.53039e-05 0.000227735 DU -3.36883 354.737 DUDX -306695 39594.5 3.04755e+06 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 1640.4220 4132.3028 4911.5361 1069.6835 -48.1303 -1819.7979 0.0000 376728.8630 0.0000 386614.8791 0.0000 386614.8791 386614.8791 0.0000 LINE MINIMIZER BRACKET: DX 2.24037e-05 2.90019e-06 DU -3.42666 0.0578361 DUDX -306695 152.602 39594.5 LINE MINIMIZER REDUCING GRADIENT FROM 4.17902e+06 TO 4179.02 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 1559.6884 3980.1568 4834.0064 1064.2296 -47.9509 -1783.3223 0.0000 376430.4485 0.0000 386037.2564 0.0000 386037.2564 386037.2564 0.0000 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 1589.1086 3901.9899 5109.5764 1090.1969 -47.7664 -1732.1771 0.0000 376132.7854 0.0000 386043.7136 0.0000 386043.7136 386043.7136 0.0000 LINE MINIMIZER BRACKET: DX 0.000208641 0.000208641 DU -577.623 6.45717 DUDX -4.17902e+06 -1.34654e+06 1.36212e+06 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 1560.2503 3932.6684 4926.9350 1072.9727 -47.8614 -1760.2349 0.0000 376284.8623 0.0000 385969.5925 0.0000 385969.5925 385969.5925 0.0000 LINE MINIMIZER BRACKET: DX 0.000101977 0.000106664 DU -67.6639 74.1211 DUDX -1.34654e+06 12579.8 1.36212e+06 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 1559.0080 3936.6213 4913.9217 1071.7568 -47.8704 -1762.7050 0.0000 376299.4129 0.0000 385970.1453 0.0000 385970.1453 385970.1453 0.0000 LINE MINIMIZER BRACKET: DX 1.01977e-05 0.000106664 DU -0.552805 74.1211 DUDX -121041 12579.8 1.36212e+06 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 1560.1142 3933.0557 4925.5974 1072.8477 -47.8623 -1760.4835 0.0000 376286.3180 0.0000 385969.5872 0.0000 385969.5872 385969.5872 0.0000 LINE MINIMIZER BRACKET: DX 9.17789e-06 1.01977e-06 DU -0.558148 0.00534253 DUDX -121041 -749.844 12579.8 LINE MINIMIZER REDUCING GRADIENT FROM 4.42127e+06 TO 4421.27 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 1577.5651 3845.3611 4819.9412 1068.9613 -47.6644 -1732.1953 0.0000 375936.3674 0.0000 385468.3363 0.0000 385468.3363 385468.3363 0.0000 PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40 1698.3710 3837.1598 5225.2195 1104.1459 -47.4612 -1682.8145 0.0000 375587.4390 0.0000 385722.0595 0.0000 385722.0595 385722.0595 0.0000 LINE MINIMIZER BRACKET: DX 0.000199267 0.000199267 DU -501.251 253.723 DUDX -4.42127e+06 -601723 3.05319e+06 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 1589.9613 3838.6516 4851.4968 1072.0639 -47.6321 -1725.7352 0.0000 375880.3082 0.0000 385459.1144 0.0000 385459.1144 385459.1144 0.0000 LINE MINIMIZER BRACKET: DX 3.19741e-05 0.000167293 DU -9.2219 262.945 DUDX -601723 23674.4 3.05319e+06 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 1588.6022 3839.2306 4847.7251 1071.7082 -47.6354 -1726.4058 0.0000 375885.9128 0.0000 385459.1378 0.0000 385459.1378 385459.1378 0.0000 LINE MINIMIZER BRACKET: DX 3.19741e-06 0.000167293 DU -0.0233501 262.945 DUDX -38391.4 23674.4 3.05319e+06 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 1589.4388 3838.8704 4850.0396 1071.9268 -47.6334 -1725.9921 0.0000 375882.4491 0.0000 385459.0993 0.0000 385459.0993 385459.0993 0.0000 LINE MINIMIZER BRACKET: DX 1.9756e-06 1.22181e-06 DU -0.0385309 0.0151807 DUDX -38391.4 -22.4149 23674.4 LINE MINIMIZER REDUCING GRADIENT FROM 3.50246e+06 TO 3502.46 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 1603.7196 3802.0548 4819.4344 1058.7802 -47.4555 -1717.0950 0.0000 375504.1557 0.0000 385023.5944 0.0000 385023.5944 385023.5944 0.0000 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 1709.3311 3842.7538 5291.2272 1082.7802 -47.2728 -1687.5670 0.0000 375126.9964 0.0000 385318.2490 0.0000 385318.2490 385318.2490 0.0000 LINE MINIMIZER BRACKET: DX 0.000233078 0.000233078 DU -435.505 294.655 DUDX -3.50246e+06 -229530 2.67644e+06 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 1610.1706 3802.5997 4845.7092 1059.5353 -47.4374 -1715.0491 0.0000 375466.3895 0.0000 385021.9178 0.0000 385021.9178 385021.9178 0.0000 LINE MINIMIZER BRACKET: DX 2.33078e-05 0.00020977 DU -1.67665 296.331 DUDX -229530 84362.8 2.67644e+06 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 1608.3398 3802.3764 4838.1230 1059.2946 -47.4423 -1715.6214 0.0000 375476.5801 0.0000 385021.6503 0.0000 385021.6503 385021.6503 0.0000 LINE MINIMIZER BRACKET: DX 1.70175e-05 6.29028e-06 DU -1.94416 0.267512 DUDX -229530 383.944 84362.8 LINE MINIMIZER REDUCING GRADIENT FROM 2.58596e+06 TO 2585.96 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 1603.0613 3772.2327 4795.1652 1061.5797 -47.2472 -1664.1238 0.0000 375115.6932 0.0000 384636.3610 0.0000 384636.3610 384636.3610 0.0000 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 1670.0220 3797.7588 5075.8959 1085.7839 -47.0450 -1588.9681 0.0000 374755.7625 0.0000 384749.2099 0.0000 384749.2099 384749.2099 0.0000 LINE MINIMIZER BRACKET: DX 0.000254329 0.000254329 DU -385.289 112.849 DUDX -2.58596e+06 -482923 1.33216e+06 PRESSURE: 50 0 0 0 0 0 0 0 0 0 GPRESSURE: 50 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50 1613.5408 3773.4359 4840.4339 1065.8923 -47.1952 -1647.0289 0.0000 375021.8099 0.0000 384620.8886 0.0000 384620.8886 384620.8886 0.0000 LINE MINIMIZER BRACKET: DX 6.62726e-05 0.000188056 DU -15.4724 128.321 DUDX -482923 12652.8 1.33216e+06 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 1612.2722 3773.1443 4834.9711 1065.3958 -47.2004 -1648.8124 0.0000 375031.1960 0.0000 384620.9667 0.0000 384620.9667 384620.9667 0.0000 LINE MINIMIZER BRACKET: DX 6.62726e-06 0.000188056 DU -0.0781664 128.321 DUDX -36077.1 12652.8 1.33216e+06 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 1613.2078 3773.3568 4839.0007 1065.7625 -47.1966 -1647.4921 0.0000 375024.2384 0.0000 384620.8775 0.0000 384620.8775 384620.8775 0.0000 LINE MINIMIZER BRACKET: DX 4.91229e-06 1.71497e-06 DU -0.0892099 0.0110434 DUDX -36077.1 57.4509 12652.8 LINE MINIMIZER REDUCING GRADIENT FROM 3.01425e+06 TO 3014.25 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 1583.1536 3776.7611 4785.5789 1057.5163 -46.9969 -1593.9973 0.0000 374635.6176 0.0000 384197.6332 0.0000 384197.6332 384197.6332 0.0000 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 1617.2803 3830.5237 5017.7999 1070.3009 -46.7902 -1524.5432 0.0000 374248.0845 0.0000 384212.6559 0.0000 384212.6559 384212.6559 0.0000 LINE MINIMIZER BRACKET: DX 0.000210501 0.000210501 DU -423.244 15.0227 DUDX -3.01425e+06 -997204 1.13849e+06 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 1590.9965 3795.6397 4857.1349 1060.7675 -46.9013 -1563.5761 0.0000 374454.6538 0.0000 384148.7150 0.0000 384148.7150 384148.7150 0.0000 LINE MINIMIZER BRACKET: DX 9.82213e-05 0.00011228 DU -48.9181 63.9408 DUDX -997204 153.688 1.13849e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.42581e+06 TO 4425.81 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 1594.1641 3817.1512 4810.9613 1064.6159 -46.6851 -1488.0682 0.0000 374054.9004 0.0000 383807.0396 0.0000 383807.0396 383807.0396 0.0000 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 1653.4496 3888.1138 5058.7498 1090.8065 -46.4618 -1393.4969 0.0000 373656.3581 0.0000 383907.5191 0.0000 383907.5191 383907.5191 0.0000 LINE MINIMIZER BRACKET: DX 0.000139199 0.000139199 DU -341.675 100.479 DUDX -4.42581e+06 -704798 2.0394e+06 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 1603.4811 3829.9453 4849.9723 1069.1571 -46.6306 -1466.5578 0.0000 373956.3401 0.0000 383795.7076 0.0000 383795.7076 383795.7076 0.0000 LINE MINIMIZER BRACKET: DX 3.4384e-05 0.000104815 DU -11.332 111.811 DUDX -704798 37817.2 2.0394e+06 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 1602.3945 3828.5284 4845.3401 1068.6436 -46.6360 -1468.7618 0.0000 373966.1933 0.0000 383795.7021 0.0000 383795.7021 383795.7021 0.0000 LINE MINIMIZER BRACKET: DX 3.09456e-05 3.4384e-06 DU -11.3375 0.00555849 DUDX -704798 -34319.6 37817.2 LINE MINIMIZER REDUCING GRADIENT FROM 2.70459e+06 TO 2704.59 PRESSURE: 60 0 0 0 0 0 0 0 0 0 GPRESSURE: 60 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60 1639.2769 3838.0625 4828.1433 1083.0773 -46.4160 -1377.0034 0.0000 373539.7182 0.0000 383504.8588 0.0000 383504.8588 383504.8588 0.0000 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 1756.4631 3902.9282 5218.5295 1131.0412 -46.1901 -1256.7632 0.0000 373114.6638 0.0000 383820.6725 0.0000 383820.6725 383820.6725 0.0000 LINE MINIMIZER BRACKET: DX 0.000228333 0.000228333 DU -290.843 315.814 DUDX -2.70459e+06 109487 2.60177e+06 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 1631.9860 3834.6520 4810.1381 1080.0918 -46.4383 -1387.3583 0.0000 373582.3027 0.0000 383505.3740 0.0000 383505.3740 383505.3740 0.0000 LINE MINIMIZER BRACKET: DX 2.28333e-05 0.000228333 DU -0.515191 315.814 DUDX -155064 109487 2.60177e+06 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 1636.1571 3836.5816 4820.1871 1081.7986 -46.4253 -1381.3300 0.0000 373557.3718 0.0000 383504.3408 0.0000 383504.3408 383504.3408 0.0000 LINE MINIMIZER BRACKET: DX 1.33674e-05 9.46591e-06 DU -1.03317 0.517983 DUDX -155064 130.002 109487 LINE MINIMIZER REDUCING GRADIENT FROM 2.26486e+06 TO 2264.86 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 1671.7594 3877.4448 4839.6049 1079.9519 -46.2306 -1310.5497 0.0000 373097.2208 0.0000 383209.2015 0.0000 383209.2015 383209.2015 0.0000 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 1802.6068 3975.4516 5254.1431 1113.5582 -46.0278 -1214.3525 0.0000 372638.6536 0.0000 383524.0330 0.0000 383524.0330 383524.0330 0.0000 LINE MINIMIZER BRACKET: DX 0.000273691 0.000273691 DU -295.139 314.832 DUDX -2.26486e+06 52690.3 2.22749e+06 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 1663.9472 3870.7938 4819.4455 1078.5063 -46.2504 -1318.7202 0.0000 373143.1648 0.0000 383210.8870 0.0000 383210.8870 383210.8870 0.0000 LINE MINIMIZER BRACKET: DX 2.73691e-05 0.000273691 DU -1.68549 314.832 DUDX -176385 52690.3 2.22749e+06 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 1669.8741 3875.8609 4834.5920 1079.5869 -46.2351 -1312.4557 0.0000 373107.8114 0.0000 383209.0345 0.0000 383209.0345 383209.0345 0.0000 LINE MINIMIZER BRACKET: DX 2.10593e-05 6.3098e-06 DU -1.85249 0.167005 DUDX -176385 172.525 52690.3 LINE MINIMIZER REDUCING GRADIENT FROM 2.56481e+06 TO 2564.81 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 1676.5679 3900.9494 4818.7207 1088.1320 -46.0823 -1224.1141 0.0000 372694.8503 0.0000 382909.0240 0.0000 382909.0240 382909.0240 0.0000 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 1739.1501 3967.4657 5053.5678 1119.1059 -45.9237 -1114.6583 0.0000 372283.1228 0.0000 383001.8304 0.0000 383001.8304 383001.8304 0.0000 LINE MINIMIZER BRACKET: DX 0.000206074 0.000206074 DU -300.011 92.8064 DUDX -2.56481e+06 -453719 1.30824e+06 PRESSURE: 70 0 0 0 0 0 0 0 0 0 GPRESSURE: 70 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70 1686.9471 3913.6611 4856.7206 1093.8717 -46.0430 -1198.8127 0.0000 372591.4167 0.0000 382897.7616 0.0000 382897.7616 382897.7616 0.0000 LINE MINIMIZER BRACKET: DX 5.17102e-05 0.000154364 DU -11.2624 104.069 DUDX -453719 15186.5 1.30824e+06 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 1685.7502 3912.2717 4852.2399 1093.2347 -46.0469 -1201.4040 0.0000 372601.7562 0.0000 382897.8018 0.0000 382897.8018 382897.8018 0.0000 LINE MINIMIZER BRACKET: DX 5.17102e-06 0.000154364 DU -0.0401856 104.069 DUDX -30894.7 15186.5 1.30824e+06 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 1686.5473 3913.1986 4855.2223 1093.6595 -46.0443 -1199.6713 0.0000 372594.8369 0.0000 382897.7490 0.0000 382897.7490 382897.7490 0.0000 LINE MINIMIZER BRACKET: DX 3.46071e-06 1.7103e-06 DU -0.0527708 0.0125852 DUDX -30894.7 -33.9062 15186.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.4731e+06 TO 2473.1 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 1681.2073 3929.3410 4805.2455 1101.9602 -45.9014 -1090.2538 0.0000 372188.0298 0.0000 382569.6286 0.0000 382569.6286 382569.6286 0.0000 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 1731.6844 3982.8278 4938.2320 1124.5524 -45.7520 -958.0248 0.0000 371782.3112 0.0000 382555.8310 0.0000 382555.8310 382555.8310 0.0000 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 1838.8735 4074.3328 5224.8179 1161.0801 -45.5962 -797.1050 0.0000 371377.7190 0.0000 382834.1220 0.0000 382834.1220 382834.1220 0.0000 LINE MINIMIZER BRACKET: DX 0.000201714 0.000201714 DU -13.7976 278.291 DUDX -821191 668376 2.08089e+06 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 1701.8209 3953.8916 4857.4469 1112.5617 -45.8206 -1021.1468 0.0000 371966.1998 0.0000 382524.9536 0.0000 382524.9536 382524.9536 0.0000 LINE MINIMIZER BRACKET: DX 0.00011022 9.14934e-05 DU -44.6751 30.8775 DUDX -821191 4029.85 668376 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 1699.0062 3950.9312 4849.9527 1111.3117 -45.8288 -1028.3854 0.0000 371988.3684 0.0000 382525.3559 0.0000 382525.3559 382525.3559 0.0000 LINE MINIMIZER BRACKET: DX 1.1022e-05 9.14934e-05 DU -0.40237 30.8775 DUDX -77016.5 4029.85 668376 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 1701.5319 3953.5905 4856.6753 1112.4348 -45.8214 -1021.8741 0.0000 371968.4174 0.0000 382524.9545 0.0000 382524.9545 382524.9545 0.0000 LINE MINIMIZER BRACKET: DX 1.1022e-06 9.14934e-05 DU -0.000942064 30.8775 DUDX -4065.25 4029.85 668376 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.85252e+06 TO 2852.52 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 1666.4854 3949.3647 4798.9531 1093.3628 -45.8700 -1059.0066 0.0000 371956.6512 0.0000 382359.9406 0.0000 382359.9406 382359.9406 0.0000 PRESSURE: 80 0 0 0 0 0 0 0 0 0 GPRESSURE: 80 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80 1654.2735 3955.4694 5182.5091 1101.7533 -45.9186 -1078.1425 0.0000 371945.1074 0.0000 382715.0517 0.0000 382715.0517 382715.0517 0.0000 LINE MINIMIZER BRACKET: DX 0.000150045 0.000150045 DU -165.014 355.111 DUDX -2.85252e+06 615642 4.0991e+06 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 1671.0746 3949.3228 4777.5555 1094.8140 -45.8613 -1053.8630 0.0000 371958.7464 0.0000 382351.7891 0.0000 382351.7891 382351.7891 0.0000 LINE MINIMIZER BRACKET: DX 0.00012312 2.69248e-05 DU -173.165 8.15146 DUDX -2.85252e+06 -11164.4 615642 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 1670.5827 3949.3120 4779.0498 1094.6291 -45.8622 -1054.4040 0.0000 371958.5368 0.0000 382351.8441 0.0000 382351.8441 382351.8441 0.0000 LINE MINIMIZER BRACKET: DX 0.00012312 2.69248e-06 DU -173.165 0.0550446 DUDX -2.85252e+06 -11164.4 51800.2 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 1670.9872 3949.3206 4777.8089 1094.7807 -45.8614 -1053.9590 0.0000 371958.7095 0.0000 382351.7866 0.0000 382351.7866 382351.7866 0.0000 LINE MINIMIZER BRACKET: DX 4.75506e-07 2.21697e-06 DU -0.00251198 0.0575566 DUDX -11164.4 -38.972 51800.2 LINE MINIMIZER REDUCING GRADIENT FROM 752423 TO 752.423 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 1603.6721 3887.1367 4785.3828 1091.1682 -45.9606 -1084.1563 0.0000 371910.4971 0.0000 382147.7400 0.0000 382147.7400 382147.7400 0.0000 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 1629.4855 3858.1847 4898.3400 1102.1069 -46.0611 -1105.7269 0.0000 371862.5118 0.0000 382198.8410 0.0000 382198.8410 382198.8410 0.0000 LINE MINIMIZER BRACKET: DX 0.000443594 0.000443594 DU -204.047 51.101 DUDX -752423 -170040 398258 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 1601.6897 3875.0101 4808.1369 1092.9151 -45.9904 -1091.3713 0.0000 371896.1703 0.0000 382136.5603 0.0000 382136.5603 382136.5603 0.0000 LINE MINIMIZER BRACKET: DX 0.000132221 0.000311373 DU -11.1797 62.2807 DUDX -170040 728.826 398258 LINE MINIMIZER REDUCING GRADIENT FROM 1.41337e+06 TO 1413.37 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 1596.7421 3813.8060 4763.7225 1090.2476 -46.0546 -1117.8335 0.0000 371829.9671 0.0000 381930.5972 0.0000 381930.5972 381930.5972 0.0000 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 1644.3615 3784.2966 4938.4904 1106.3648 -46.1201 -1135.9087 0.0000 371763.9863 0.0000 382055.4708 0.0000 382055.4708 382055.4708 0.0000 LINE MINIMIZER BRACKET: DX 0.000262835 0.000262835 DU -205.963 124.874 DUDX -1.41337e+06 -151178 1.09522e+06 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 1599.7329 3808.5590 4773.2437 1091.1974 -46.0624 -1120.4430 0.0000 371821.9914 0.0000 381928.2190 0.0000 381928.2190 381928.2190 0.0000 LINE MINIMIZER BRACKET: DX 3.17228e-05 0.000231112 DU -2.37817 127.252 DUDX -151178 1193.06 1.09522e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.24835e+06 TO 1248.35 PRESSURE: 90 0 0 0 0 0 0 0 0 0 GPRESSURE: 90 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90 1576.1528 3761.0470 4744.0573 1085.2643 -46.0930 -1145.0855 0.0000 371751.5820 0.0000 381726.9249 0.0000 381726.9249 381726.9249 0.0000 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 1579.8889 3734.0441 4811.6885 1089.9395 -46.1247 -1163.9091 0.0000 371681.3322 0.0000 381686.8594 0.0000 381686.8594 381686.8594 0.0000 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 1611.0125 3727.4385 4974.1333 1105.2693 -46.1576 -1177.3608 0.0000 371611.2411 0.0000 381805.5762 0.0000 381805.5762 381805.5762 0.0000 LINE MINIMIZER BRACKET: DX 0.000226274 0.000226274 DU -40.0655 118.717 DUDX -531022 174697 875111 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 1576.4067 3738.8428 4786.0047 1087.7848 -46.1167 -1159.7512 0.0000 371698.7617 0.0000 381681.9327 0.0000 381681.9327 381681.9327 0.0000 LINE MINIMIZER BRACKET: DX 0.000170087 5.61876e-05 DU -44.9922 4.92665 DUDX -531022 596.086 174697 LINE MINIMIZER REDUCING GRADIENT FROM 1.77932e+06 TO 1779.32 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 1570.8941 3701.9972 4741.3250 1085.3846 -46.1455 -1175.9873 0.0000 371613.4465 0.0000 381490.9145 0.0000 381490.9145 381490.9145 0.0000 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 1586.2686 3686.5384 4809.8779 1092.7624 -46.1751 -1186.9636 0.0000 371528.3226 0.0000 381470.6313 0.0000 381470.6313 381470.6313 0.0000 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 1622.8219 3692.3790 4987.9272 1109.6893 -46.2052 -1193.1218 0.0000 371443.3866 0.0000 381616.8771 0.0000 381616.8771 381616.8771 0.0000 LINE MINIMIZER BRACKET: DX 0.000156816 0.000156816 DU -20.2832 146.246 DUDX -657946 397450 1.47431e+06 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 1578.0035 3689.8594 4771.3610 1088.8550 -46.1639 -1183.4072 0.0000 371560.4113 0.0000 381458.9191 0.0000 381458.9191 381458.9191 0.0000 LINE MINIMIZER BRACKET: DX 9.76593e-05 5.91563e-05 DU -31.9953 11.7121 DUDX -657946 -754.238 397450 LINE MINIMIZER REDUCING GRADIENT FROM 1.78446e+06 TO 1784.46 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 1574.6644 3666.4706 4748.4728 1085.5259 -46.1891 -1197.6604 0.0000 371454.3438 0.0000 381285.6280 0.0000 381285.6280 381285.6280 0.0000 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 1594.1013 3663.5300 4901.3925 1096.4721 -46.2156 -1202.6988 0.0000 371348.4854 0.0000 381355.0670 0.0000 381355.0670 381355.0670 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.50899 LDB: ============== END OF LOAD BALANCING =============== 3.50902 LDB: =============== DONE WITH MIGRATION ================ 3.50915 LINE MINIMIZER BRACKET: DX 0.000160432 0.000160432 DU -173.291 69.439 DUDX -1.78446e+06 -343417 1.20487e+06 PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0331851 s/step 0.384087 days/ns 92 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 1577.0064 3664.0853 4766.5647 1086.6558 -46.1949 -1199.5342 0.0000 371430.9072 0.0000 381279.4904 0.0000 381279.4904 381279.4904 0.0000 LINE MINIMIZER BRACKET: DX 3.54882e-05 0.000124943 DU -6.13762 75.5767 DUDX -343417 -1525.57 1.20487e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.33724e+06 TO 2337.24 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 1584.5485 3654.1811 4771.9577 1089.2399 -46.1962 -1203.6576 0.0000 371298.3196 0.0000 381148.3931 0.0000 381148.3931 381148.3931 0.0000 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 1627.2885 3669.0450 5040.4688 1107.5173 -46.1986 -1197.3605 0.0000 371166.0298 0.0000 381366.7904 0.0000 381366.7904 381366.7904 0.0000 LINE MINIMIZER BRACKET: DX 0.000134548 0.000134548 DU -131.097 218.397 DUDX -2.33724e+06 428406 2.65179e+06 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 1581.1391 3654.1270 4752.3237 1087.7544 -46.1959 -1203.7350 0.0000 371318.5466 0.0000 381143.9598 0.0000 381143.9598 381143.9598 0.0000 LINE MINIMIZER BRACKET: DX 0.000114002 2.05457e-05 DU -135.531 4.43334 DUDX -2.33724e+06 1504.83 428406 LINE MINIMIZER REDUCING GRADIENT FROM 1.71726e+06 TO 1717.26 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 1583.0929 3641.1001 4747.3818 1102.2380 -46.1223 -1175.0531 0.0000 371132.0784 0.0000 380984.7158 0.0000 380984.7158 380984.7158 0.0000 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 1637.4075 3670.7445 5015.8184 1141.1769 -46.0466 -1135.4365 0.0000 370946.0125 0.0000 381229.6766 0.0000 381229.6766 381229.6766 0.0000 LINE MINIMIZER BRACKET: DX 0.000217952 0.000217952 DU -159.244 244.961 DUDX -1.71726e+06 235181 1.96674e+06 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 1580.0835 3640.4255 4732.3696 1099.1033 -46.1314 -1179.1183 0.0000 371154.7600 0.0000 380981.4922 0.0000 380981.4922 380981.4922 0.0000 LINE MINIMIZER BRACKET: DX 0.000191416 2.65361e-05 DU -162.468 3.22361 DUDX -1.71726e+06 7225.88 235181 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 1578.3918 3640.3296 4724.1162 1097.0723 -46.1379 -1181.9508 0.0000 371171.1248 0.0000 380982.9460 0.0000 380982.9460 380982.9460 0.0000 LINE MINIMIZER BRACKET: DX 1.91416e-05 2.65361e-05 DU -1.45372 3.22361 DUDX -159428 7225.88 235181 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 1579.8963 3640.4012 4731.4463 1098.8915 -46.1321 -1179.4053 0.0000 371156.3963 0.0000 380981.4943 0.0000 380981.4943 380981.4943 0.0000 LINE MINIMIZER BRACKET: DX 1.91416e-06 2.65361e-05 DU -0.00203111 3.22361 DUDX -9354.98 7225.88 235181 LINE MINIMIZER REDUCING GRADIENT FROM 1.2526e+06 TO 1252.6 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 1564.4222 3646.3060 4730.5594 1093.0471 -46.0161 -1153.2369 0.0000 370946.6135 0.0000 380781.6952 0.0000 380781.6952 380781.6952 0.0000 PRESSURE: 110 0 0 0 0 0 0 0 0 0 GPRESSURE: 110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110 1598.3355 3685.4883 4911.3773 1107.1064 -45.8986 -1117.1726 0.0000 370737.2263 0.0000 380876.4627 0.0000 380876.4627 380876.4627 0.0000 LINE MINIMIZER BRACKET: DX 0.00028006 0.00028006 DU -199.799 94.7675 DUDX -1.2526e+06 -179017 844657 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 1566.7036 3650.6930 4749.3038 1094.0804 -45.9959 -1147.7118 0.0000 370910.3612 0.0000 380777.4344 0.0000 380777.4344 380777.4344 0.0000 LINE MINIMIZER BRACKET: DX 4.84495e-05 0.000231611 DU -4.26074 99.0283 DUDX -179017 2831.82 844657 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 1566.4087 3650.2094 4747.1857 1093.9503 -45.9979 -1148.2776 0.0000 370913.9866 0.0000 380777.4652 0.0000 380777.4652 380777.4652 0.0000 LINE MINIMIZER BRACKET: DX 4.84495e-06 0.000231611 DU -0.0307491 99.0283 DUDX -15267.2 2831.82 844657 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 1566.6572 3650.6177 4748.9736 1094.0599 -45.9962 -1147.7992 0.0000 370910.9210 0.0000 380777.4339 0.0000 380777.4339 380777.4339 0.0000 LINE MINIMIZER BRACKET: DX 4.09755e-06 7.47405e-07 DU -0.0312648 0.000515729 DUDX -15267.2 41.0639 2831.82 LINE MINIMIZER REDUCING GRADIENT FROM 1.49749e+06 TO 1497.49 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 1571.8026 3657.6776 4727.8705 1094.7925 -45.8775 -1119.3297 0.0000 370682.0962 0.0000 380569.0321 0.0000 380569.0321 380569.0321 0.0000 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 1615.2288 3692.8164 4851.2010 1108.0467 -45.7576 -1082.2570 0.0000 370453.6817 0.0000 380592.9601 0.0000 380592.9601 380592.9601 0.0000 LINE MINIMIZER BRACKET: DX 0.000220582 0.000220582 DU -208.402 23.9279 DUDX -1.49749e+06 -404757 609277 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 1584.3253 3668.1500 4760.2891 1098.5483 -45.8303 -1105.7599 0.0000 370591.9778 0.0000 380551.7002 0.0000 380551.7002 380551.7002 0.0000 LINE MINIMIZER BRACKET: DX 8.69798e-05 0.000133602 DU -17.332 41.2599 DUDX -404757 4166.04 609277 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 1582.8043 3666.9052 4756.0698 1098.0859 -45.8350 -1107.1777 0.0000 370600.9863 0.0000 380551.8389 0.0000 380551.8389 380551.8389 0.0000 LINE MINIMIZER BRACKET: DX 8.69798e-06 0.000133602 DU -0.138693 41.2599 DUDX -36169.7 4166.04 609277 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 1584.1650 3668.0190 4759.8422 1098.4995 -45.8308 -1105.9074 0.0000 370592.9111 0.0000 380551.6986 0.0000 380551.6986 380551.6986 0.0000 LINE MINIMIZER BRACKET: DX 7.7971e-06 9.00885e-07 DU -0.140324 0.00163187 DUDX -36169.7 -5.90292 4166.04 LINE MINIMIZER REDUCING GRADIENT FROM 1.59438e+06 TO 1594.38 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 1594.4353 3682.8137 4754.6157 1105.3934 -45.6785 -1053.2595 0.0000 370333.9172 0.0000 380372.2373 0.0000 380372.2373 380372.2373 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.18316 LDB: ============== END OF LOAD BALANCING =============== 4.18319 LDB: =============== DONE WITH MIGRATION ================ 4.18326 PRESSURE: 120 0 0 0 0 0 0 0 0 0 GPRESSURE: 120 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120 1639.7990 3722.7825 4907.1054 1125.2496 -45.5228 -989.0002 0.0000 370075.3576 0.0000 380435.7710 0.0000 380435.7710 380435.7710 0.0000 LINE MINIMIZER BRACKET: DX 0.000208125 0.000208125 DU -179.461 63.5337 DUDX -1.59438e+06 -221574 794423 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 1600.9330 3689.0746 4776.0050 1108.6122 -45.6460 -1040.7725 0.0000 370279.5095 0.0000 380367.7159 0.0000 380367.7159 380367.7159 0.0000 LINE MINIMIZER BRACKET: DX 4.37655e-05 0.000164359 DU -4.5214 68.0551 DUDX -221574 12674.9 794423 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 1600.2125 3688.3978 4773.5786 1108.2659 -45.6492 -1042.0446 0.0000 370284.9495 0.0000 380367.7104 0.0000 380367.7104 380367.7104 0.0000 LINE MINIMIZER BRACKET: DX 3.9389e-05 4.37655e-06 DU -4.52692 0.00551504 DUDX -221574 -10143.1 12674.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.28904e+06 TO 2289.04 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 1613.2449 3720.8652 4728.1377 1101.6182 -45.4809 -973.7605 0.0000 369987.0063 0.0000 380131.6311 0.0000 380131.6311 380131.6311 0.0000 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 1662.4178 3779.0887 4824.7069 1108.4082 -45.3109 -893.1353 0.0000 369689.6012 0.0000 380125.7765 0.0000 380125.7765 380125.7765 0.0000 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 1749.4517 3863.1294 5045.9925 1127.1038 -45.1396 -798.9869 0.0000 369392.7684 0.0000 380334.3192 0.0000 380334.3192 380334.3192 0.0000 LINE MINIMIZER BRACKET: DX 0.000156006 0.000156006 DU -5.85459 208.543 DUDX -759068 666158 1.99323e+06 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 1634.5342 3748.3103 4762.3773 1103.6212 -45.3915 -932.8979 0.0000 369830.3037 0.0000 380100.8574 0.0000 380100.8574 380100.8574 0.0000 LINE MINIMIZER BRACKET: DX 8.21628e-05 7.38429e-05 DU -30.7737 24.9192 DUDX -759068 4937.18 666158 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 1631.9476 3745.2436 4757.2488 1103.2600 -45.4005 -937.1418 0.0000 369845.9674 0.0000 380101.1250 0.0000 380101.1250 380101.1250 0.0000 LINE MINIMIZER BRACKET: DX 8.21628e-06 7.38429e-05 DU -0.267671 24.9192 DUDX -70075.7 4937.18 666158 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 1634.2709 3748.0004 4761.8478 1103.5835 -45.3924 -933.3239 0.0000 369831.8701 0.0000 380100.8565 0.0000 380100.8565 380100.8565 0.0000 LINE MINIMIZER BRACKET: DX 7.39465e-06 8.21628e-07 DU -0.268554 0.00088299 DUDX -70075.7 -2550.24 4937.18 LINE MINIMIZER REDUCING GRADIENT FROM 1.97675e+06 TO 1976.75 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 1636.0663 3778.8407 4747.1623 1107.3384 -45.2016 -836.3650 0.0000 369470.4623 0.0000 379858.3035 0.0000 379858.3035 379858.3035 0.0000 PRESSURE: 130 0 0 0 0 0 0 0 0 0 GPRESSURE: 130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130 1675.3302 3836.1499 4943.9695 1127.6023 -45.0088 -723.6082 0.0000 369109.8490 0.0000 379924.2838 0.0000 379924.2838 379924.2838 0.0000 LINE MINIMIZER BRACKET: DX 0.000200784 0.000200784 DU -242.553 65.9803 DUDX -1.97675e+06 -433168 1.07995e+06 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 1643.3854 3792.4547 4782.0549 1111.4394 -45.1470 -805.9682 0.0000 369367.8529 0.0000 379846.0721 0.0000 379846.0721 379846.0721 0.0000 LINE MINIMIZER BRACKET: DX 5.70853e-05 0.000143698 DU -12.2314 78.2117 DUDX -433168 3728.06 1.07995e+06 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 1642.5168 3790.9972 4777.7986 1110.9695 -45.1524 -809.0660 0.0000 369378.1106 0.0000 379846.1744 0.0000 379846.1744 379846.1744 0.0000 LINE MINIMIZER BRACKET: DX 5.70853e-06 0.000143698 DU -0.102335 78.2117 DUDX -39713.6 3728.06 1.07995e+06 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 1643.2971 3792.3080 4781.6216 1111.3918 -45.1475 -806.2785 0.0000 369368.8783 0.0000 379846.0708 0.0000 379846.0708 379846.0708 0.0000 LINE MINIMIZER BRACKET: DX 5.13768e-06 5.70853e-07 DU -0.103596 0.00126084 DUDX -39713.6 -613.479 3728.06 LINE MINIMIZER REDUCING GRADIENT FROM 2.47778e+06 TO 2477.78 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 1656.5845 3831.7784 4766.2023 1145.6524 -44.9046 -674.0137 0.0000 368932.9531 0.0000 379614.2524 0.0000 379614.2524 379614.2524 0.0000 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 1725.7264 3904.9825 5001.8932 1199.0928 -44.6553 -519.6224 0.0000 368498.1623 0.0000 379765.5795 0.0000 379765.5795 379765.5795 0.0000 LINE MINIMIZER BRACKET: DX 0.000181114 0.000181114 DU -231.818 151.327 DUDX -2.47778e+06 -150946 1.77073e+06 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 1660.9542 3837.5470 4779.7698 1150.2003 -44.8799 -659.6144 0.0000 368889.4218 0.0000 379613.3988 0.0000 379613.3988 379613.3988 0.0000 LINE MINIMIZER BRACKET: DX 1.81114e-05 0.000163002 DU -0.853674 152.181 DUDX -150946 55944.6 1.77073e+06 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 1659.7132 3835.9481 4775.8485 1148.9475 -44.8866 -663.5438 0.0000 368901.2337 0.0000 379613.2607 0.0000 379613.2607 379613.2607 0.0000 LINE MINIMIZER BRACKET: DX 1.31965e-05 4.91482e-06 DU -0.991793 0.138119 DUDX -150946 226.176 55944.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.35026e+06 TO 2350.26 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 1700.1530 3901.2447 4769.1141 1158.6106 -44.6005 -511.7465 0.0000 368324.1689 0.0000 379296.9444 0.0000 379296.9444 379296.9444 0.0000 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 1828.4244 4011.3313 5046.6685 1194.3221 -44.3069 -331.7386 0.0000 367748.9671 0.0000 379453.6680 0.0000 379453.6680 379453.6680 0.0000 LINE MINIMIZER BRACKET: DX 0.000237511 0.000237511 DU -316.316 156.724 DUDX -2.35026e+06 -316577 1.62537e+06 PRESSURE: 140 0 0 0 0 0 0 0 0 0 GPRESSURE: 140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140 1714.9607 3916.0301 4795.5916 1162.6675 -44.5535 -484.5682 0.0000 368230.7959 0.0000 379290.9242 0.0000 379290.9242 379290.9242 0.0000 LINE MINIMIZER BRACKET: DX 3.85026e-05 0.000199009 DU -6.02017 162.744 DUDX -316577 3339.22 1.62537e+06 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 1713.3760 3914.4985 4792.6138 1162.2312 -44.5582 -487.3197 0.0000 368240.1312 0.0000 379290.9728 0.0000 379290.9728 379290.9728 0.0000 LINE MINIMIZER BRACKET: DX 3.85026e-06 0.000199009 DU -0.0485526 162.744 DUDX -28525.1 3339.22 1.62537e+06 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 1714.7938 3915.8693 4795.2765 1162.6215 -44.5540 -484.8566 0.0000 368231.7730 0.0000 379290.9234 0.0000 379290.9234 379290.9234 0.0000 LINE MINIMIZER BRACKET: DX 3.44721e-06 4.03051e-07 DU -0.0493438 0.000791163 DUDX -28525.1 4.811 3339.22 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.00091e+06 TO 3000.91 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 1684.0849 3878.7685 4937.4513 1151.1562 -44.5937 -512.3328 0.0000 368191.0843 0.0000 379285.6188 0.0000 379285.6188 379285.6188 0.0000 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 1727.3492 3884.6719 6189.1395 1224.7426 -44.6384 -521.0283 0.0000 368150.9670 0.0000 380611.2035 0.0000 380611.2035 380611.2035 0.0000 LINE MINIMIZER BRACKET: DX 0.000259071 0.000259071 DU -5.30462 1325.58 DUDX -3.00091e+06 2.73661e+06 7.30888e+06 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 1690.2810 3892.2243 4710.0840 1145.6110 -44.5734 -501.0330 0.0000 368211.2073 0.0000 379103.8013 0.0000 379103.8013 379103.8013 0.0000 LINE MINIMIZER BRACKET: DX 0.000130498 0.000128574 DU -187.122 181.817 DUDX -3.00091e+06 37566 2.73661e+06 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 1691.9074 3894.1459 4703.8332 1146.2731 -44.5714 -499.6300 0.0000 368213.2580 0.0000 379105.2161 0.0000 379105.2161 379105.2161 0.0000 LINE MINIMIZER BRACKET: DX 1.30498e-05 0.000128574 DU -1.41474 181.817 DUDX -254710 37566 2.73661e+06 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 1690.4800 3892.4659 4709.0976 1145.6834 -44.5731 -500.8551 0.0000 368211.4713 0.0000 379103.7700 0.0000 379103.7700 379103.7700 0.0000 LINE MINIMIZER BRACKET: DX 1.13706e-05 1.67912e-06 DU -1.44606 0.0313208 DUDX -254710 98.8514 37566 LINE MINIMIZER REDUCING GRADIENT FROM 859007 TO 859.007 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 1656.0222 3859.1428 4787.8949 1131.4593 -44.6544 -541.5902 0.0000 368102.7835 0.0000 378951.0580 0.0000 378951.0580 378951.0580 0.0000 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 1789.2743 3903.2193 5199.9298 1156.0002 -44.7395 -565.9890 0.0000 367994.6001 0.0000 379432.2951 0.0000 379432.2951 379432.2951 0.0000 LINE MINIMIZER BRACKET: DX 0.000548138 0.000548138 DU -152.712 481.237 DUDX -859007 300558 1.45457e+06 PRESSURE: 150 0 0 0 0 0 0 0 0 0 GPRESSURE: 150 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150 1648.7949 3860.4352 4735.3900 1131.4478 -44.6330 -532.7062 0.0000 368130.9360 0.0000 378929.6646 0.0000 378929.6646 378929.6646 0.0000 LINE MINIMIZER BRACKET: DX 0.000405908 0.000142229 DU -174.105 21.3934 DUDX -859007 238.731 300558 LINE MINIMIZER REDUCING GRADIENT FROM 1.10552e+06 TO 1105.52 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 1637.9361 3824.4052 4716.2907 1126.8341 -44.6934 -549.6378 0.0000 368022.2984 0.0000 378733.4333 0.0000 378733.4333 378733.4333 0.0000 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 1687.1144 3823.8075 4799.6191 1133.7073 -44.7550 -555.1791 0.0000 367913.9710 0.0000 378758.2851 0.0000 378758.2851 378758.2851 0.0000 LINE MINIMIZER BRACKET: DX 0.00027791 0.00027791 DU -196.231 24.8518 DUDX -1.10552e+06 -307246 486449 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 1649.9188 3819.9474 4736.4207 1128.0827 -44.7171 -553.0532 0.0000 367980.3084 0.0000 378716.9077 0.0000 378716.9077 378716.9077 0.0000 LINE MINIMIZER BRACKET: DX 0.00010763 0.000170281 DU -16.5256 41.3774 DUDX -307246 7.55062 486449 LINE MINIMIZER REDUCING GRADIENT FROM 1.34701e+06 TO 1347.01 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 1661.8859 3801.9655 4712.1550 1119.2935 -44.7541 -555.3251 0.0000 367857.5027 0.0000 378552.7233 0.0000 378552.7233 378552.7233 0.0000 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 1711.2786 3818.4894 4835.3762 1124.5738 -44.7923 -548.1348 0.0000 367735.0064 0.0000 378631.7975 0.0000 378631.7975 378631.7975 0.0000 LINE MINIMIZER BRACKET: DX 0.000210111 0.000210111 DU -164.184 79.0742 DUDX -1.34701e+06 -208164 964730 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 1667.9933 3802.3673 4723.0581 1119.1843 -44.7609 -554.7034 0.0000 367835.6676 0.0000 378548.8063 0.0000 378548.8063 378548.8063 0.0000 LINE MINIMIZER BRACKET: DX 3.7414e-05 0.000172697 DU -3.91698 82.9912 DUDX -208164 -1100.08 964730 LINE MINIMIZER REDUCING GRADIENT FROM 1.12051e+06 TO 1120.51 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 1681.6956 3789.4472 4710.4859 1140.7612 -44.7581 -531.7967 0.0000 367678.1841 0.0000 378424.0192 0.0000 378424.0192 378424.0192 0.0000 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 1752.0955 3821.2251 4916.6665 1180.6668 -44.7581 -494.6476 0.0000 367521.1705 0.0000 378652.4188 0.0000 378652.4188 378652.4188 0.0000 LINE MINIMIZER BRACKET: DX 0.000271361 0.000271361 DU -124.787 228.4 DUDX -1.12051e+06 203481 1.46695e+06 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 1675.8768 3788.5398 4697.7145 1136.2367 -44.7583 -536.1938 0.0000 367702.3084 0.0000 378419.7241 0.0000 378419.7241 378419.7241 0.0000 LINE MINIMIZER BRACKET: DX 0.000229741 4.16206e-05 DU -129.082 4.29507 DUDX -1.12051e+06 2538.03 203481 PRESSURE: 160 0 0 0 0 0 0 0 0 0 GPRESSURE: 160 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160 1673.2375 3788.4880 4692.9082 1133.9257 -44.7585 -538.4806 0.0000 367715.6292 0.0000 378420.9495 0.0000 378420.9495 378420.9495 0.0000 LINE MINIMIZER BRACKET: DX 2.29741e-05 4.16206e-05 DU -1.22531 4.29507 DUDX -109340 2538.03 203481 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 1675.5945 3788.5203 4697.1616 1135.9996 -44.7584 -536.4269 0.0000 367703.6399 0.0000 378419.7306 0.0000 378419.7306 378419.7306 0.0000 LINE MINIMIZER BRACKET: DX 2.29741e-06 4.16206e-05 DU -0.00649416 4.29507 DUDX -8620.56 2538.03 203481 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 1675.8096 3788.5349 4697.5823 1136.1805 -44.7583 -536.2490 0.0000 367702.6231 0.0000 378419.7230 0.0000 378419.7230 378419.7230 0.0000 LINE MINIMIZER BRACKET: DX 1.75396e-06 5.43443e-07 DU -0.0076068 0.00111264 DUDX -8620.56 -100.882 2538.03 LINE MINIMIZER REDUCING GRADIENT FROM 1.02353e+06 TO 1023.53 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 1701.4046 3782.3746 4701.8370 1126.5620 -44.7532 -511.6047 0.0000 367535.5820 0.0000 378291.4023 0.0000 378291.4023 378291.4023 0.0000 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 1805.6998 3820.0475 4870.3271 1132.6047 -44.7492 -477.8490 0.0000 367368.9213 0.0000 378475.0022 0.0000 378475.0022 378475.0022 0.0000 LINE MINIMIZER BRACKET: DX 0.000275277 0.000275277 DU -128.321 183.6 DUDX -1.02353e+06 97859.9 1.23467e+06 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 1695.2678 3781.0185 4694.1341 1126.8180 -44.7537 -514.4785 0.0000 367552.2688 0.0000 378290.2751 0.0000 378290.2751 378290.2751 0.0000 LINE MINIMIZER BRACKET: DX 0.000247749 2.75277e-05 DU -129.448 1.12723 DUDX -1.02353e+06 -15942.6 97859.9 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 1696.0802 3781.1821 4695.1138 1126.7727 -44.7536 -514.0813 0.0000 367549.9302 0.0000 378290.2440 0.0000 378290.2440 378290.2440 0.0000 LINE MINIMIZER BRACKET: DX 3.857e-06 2.36707e-05 DU -0.0310275 1.15826 DUDX -15942.6 -11.863 97859.9 LINE MINIMIZER REDUCING GRADIENT FROM 819987 TO 819.987 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 1699.1987 3782.2244 4730.3558 1127.6887 -44.6790 -470.7923 0.0000 367370.6589 0.0000 378194.6552 0.0000 378194.6552 378194.6552 0.0000 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 1758.7703 3821.3533 4982.5719 1148.1114 -44.6054 -416.2523 0.0000 367191.8129 0.0000 378441.7620 0.0000 378441.7620 378441.7620 0.0000 LINE MINIMIZER BRACKET: DX 0.000322403 0.000322403 DU -95.5889 247.107 DUDX -819987 234053 1.29008e+06 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 1693.6429 3778.7107 4704.0447 1125.8023 -44.6954 -481.2686 0.0000 367410.1669 0.0000 378186.4035 0.0000 378186.4035 378186.4035 0.0000 LINE MINIMIZER BRACKET: DX 0.000251287 7.11154e-05 DU -103.841 8.25163 DUDX -819987 -1719.71 234053 PRESSURE: 170 0 0 0 0 0 0 0 0 0 GPRESSURE: 170 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170 1694.0748 3778.9787 4706.1971 1125.9480 -44.6938 -480.2451 0.0000 367406.2150 0.0000 378186.4746 0.0000 378186.4746 378186.4746 0.0000 LINE MINIMIZER BRACKET: DX 0.000251287 7.11154e-06 DU -103.841 0.0710777 DUDX -819987 -1719.71 21781.7 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 1693.6848 3778.7367 4704.2552 1125.8165 -44.6952 -481.1665 0.0000 367409.7724 0.0000 378186.4038 0.0000 378186.4038 378186.4038 0.0000 LINE MINIMIZER BRACKET: DX 0.000251287 7.11154e-07 DU -103.841 0.000308418 DUDX -819987 -1719.71 629.469 LINE MINIMIZER REDUCING GRADIENT FROM 1.06767e+06 TO 1067.67 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 1692.4403 3793.5505 4778.1194 1119.4727 -44.5767 -429.7962 0.0000 367228.2767 0.0000 378137.4866 0.0000 378137.4866 378137.4866 0.0000 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 1736.5066 3840.9726 5126.1146 1139.8653 -44.4550 -367.7346 0.0000 367047.1776 0.0000 378478.4471 0.0000 378478.4471 378478.4471 0.0000 LINE MINIMIZER BRACKET: DX 0.000230727 0.000230727 DU -48.9172 340.96 DUDX -1.06767e+06 688999 2.17844e+06 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 1687.4958 3784.0307 4714.5004 1118.8781 -44.6224 -450.6615 0.0000 367297.6245 0.0000 378107.2455 0.0000 378107.2455 378107.2455 0.0000 LINE MINIMIZER BRACKET: DX 0.000142509 8.82179e-05 DU -79.1583 30.2411 DUDX -1.06767e+06 -10196 688999 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 1687.6909 3784.7703 4718.8226 1118.7602 -44.6179 -448.6439 0.0000 367290.6871 0.0000 378107.4693 0.0000 378107.4693 378107.4693 0.0000 LINE MINIMIZER BRACKET: DX 0.000142509 8.82179e-06 DU -79.1583 0.223758 DUDX -1.06767e+06 -10196 60979.9 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 1687.5196 3784.1338 4715.0919 1118.8588 -44.6218 -450.3732 0.0000 367296.6302 0.0000 378107.2394 0.0000 378107.2394 378107.2394 0.0000 LINE MINIMIZER BRACKET: DX 1.26471e-06 7.55707e-06 DU -0.00611982 0.229878 DUDX -10196 -19.1293 60979.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.12299e+06 TO 1122.99 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 1672.7904 3806.3592 4717.9169 1124.0353 -44.4567 -393.3445 0.0000 367109.9628 0.0000 377993.2634 0.0000 377993.2634 377993.2634 0.0000 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 1701.3697 3861.4377 4852.6690 1140.9768 -44.2894 -326.7386 0.0000 366923.6501 0.0000 378109.0754 0.0000 378109.0754 378109.0754 0.0000 LINE MINIMIZER BRACKET: DX 0.000209815 0.000209815 DU -113.976 115.812 DUDX -1.12299e+06 17869.5 1.07399e+06 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 1672.3275 3802.6671 4711.3862 1122.9808 -44.4733 -399.4646 0.0000 367128.6137 0.0000 377994.0374 0.0000 377994.0374 377994.0374 0.0000 LINE MINIMIZER BRACKET: DX 2.09815e-05 0.000209815 DU -0.773991 115.812 DUDX -91810.2 17869.5 1.07399e+06 PRESSURE: 180 0 0 0 0 0 0 0 0 0 GPRESSURE: 180 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180 1672.6853 3805.7344 4716.7610 1123.8552 -44.4595 -394.3496 0.0000 367113.0050 0.0000 377993.2320 0.0000 377993.2320 377993.2320 0.0000 LINE MINIMIZER BRACKET: DX 1.7558e-05 3.42346e-06 DU -0.805411 0.03142 DUDX -91810.2 37.2866 17869.5 LINE MINIMIZER REDUCING GRADIENT FROM 877258 TO 877.258 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 1669.4157 3828.7980 4717.6988 1122.0968 -44.2820 -345.0476 0.0000 366923.1913 0.0000 377871.8711 0.0000 377871.8711 377871.8711 0.0000 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 1700.7798 3880.1958 4836.6202 1132.9707 -44.1015 -287.8053 0.0000 366733.7118 0.0000 377952.3715 0.0000 377952.3715 377952.3715 0.0000 LINE MINIMIZER BRACKET: DX 0.000253268 0.000253268 DU -121.361 80.5004 DUDX -877258 -79524.2 713785 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 1670.9694 3832.6654 4724.3416 1122.6251 -44.2641 -339.6863 0.0000 366904.2163 0.0000 377870.8675 0.0000 377870.8675 377870.8675 0.0000 LINE MINIMIZER BRACKET: DX 2.53427e-05 0.000227925 DU -1.0036 81.504 DUDX -79524.2 296.696 713785 LINE MINIMIZER REDUCING GRADIENT FROM 1.17014e+06 TO 1170.14 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 1684.3780 3852.8062 4715.1970 1133.6174 -44.0874 -275.0245 0.0000 366706.3895 0.0000 377773.2764 0.0000 377773.2764 377773.2764 0.0000 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 1737.1562 3899.1791 4832.9519 1153.1275 -43.9087 -198.6591 0.0000 366508.9069 0.0000 377888.7537 0.0000 377888.7537 377888.7537 0.0000 LINE MINIMIZER BRACKET: DX 0.000187948 0.000187948 DU -97.5911 115.477 DUDX -1.17014e+06 86330.7 1.11338e+06 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 1681.2765 3849.6320 4709.6340 1132.1121 -44.1052 -281.9878 0.0000 366726.1566 0.0000 377772.7181 0.0000 377772.7181 377772.7181 0.0000 LINE MINIMIZER BRACKET: DX 0.000169153 1.87948e-05 DU -98.1494 0.55827 DUDX -1.17014e+06 -27350.6 86330.7 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 1681.9841 3850.3690 4710.8507 1132.4651 -44.1009 -280.3293 0.0000 366721.4191 0.0000 377772.6577 0.0000 377772.6577 377772.6577 0.0000 LINE MINIMIZER BRACKET: DX 4.50494e-06 1.42899e-05 DU -0.0604146 0.618685 DUDX -27350.6 116.649 86330.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.00681e+06 TO 1006.81 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 1701.9470 3874.5976 4709.3940 1128.6151 -43.9509 -220.4513 0.0000 366515.7080 0.0000 377665.8596 0.0000 377665.8596 377665.8596 0.0000 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 1759.9498 3928.2339 4830.0555 1138.5585 -43.7997 -152.6315 0.0000 366310.3159 0.0000 377770.6824 0.0000 377770.6824 377770.6824 0.0000 LINE MINIMIZER BRACKET: DX 0.000217157 0.000217157 DU -106.798 104.823 DUDX -1.00681e+06 8159.3 947005 PRESSURE: 190 0 0 0 0 0 0 0 0 0 GPRESSURE: 190 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190 1698.2545 3870.8509 4703.7682 1128.3569 -43.9659 -226.7885 0.0000 366536.2645 0.0000 377666.7406 0.0000 377666.7406 377666.7406 0.0000 LINE MINIMIZER BRACKET: DX 2.17157e-05 0.000217157 DU -0.880989 104.823 DUDX -89464 8159.3 947005 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 1701.5607 3874.2097 4708.7764 1128.5830 -43.9524 -221.0886 0.0000 366517.7633 0.0000 377665.8522 0.0000 377665.8522 377665.8522 0.0000 LINE MINIMIZER BRACKET: DX 1.95441e-05 2.17157e-06 DU -0.888411 0.00742255 DUDX -89464 -1567.83 8159.3 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 1701.6212 3874.2705 4708.8727 1128.5880 -43.9521 -220.9884 0.0000 366517.4407 0.0000 377665.8525 0.0000 377665.8525 377665.8525 0.0000 LINE MINIMIZER BRACKET: DX 1.95441e-05 3.41429e-07 DU -0.888411 0.00029992 DUDX -89464 -1567.83 -37.9557 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 1701.5607 3874.2097 4708.7764 1128.5830 -43.9524 -221.0886 0.0000 366517.7633 0.0000 377665.8522 0.0000 377665.8522 377665.8522 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 732262 TO 732.262 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 1701.2578 3893.8333 4718.8520 1126.5667 -43.7737 -156.7702 0.0000 366307.9920 0.0000 377547.9580 0.0000 377547.9580 377547.9580 0.0000 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 1741.7203 3937.2167 4831.5263 1134.9537 -43.5914 -85.0437 0.0000 366098.4819 0.0000 377615.2638 0.0000 377615.2638 377615.2638 0.0000 LINE MINIMIZER BRACKET: DX 0.000288447 0.000288447 DU -117.894 67.3058 DUDX -732262 -85991.5 550163 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 1704.3100 3898.2948 4728.1328 1127.1001 -43.7493 -147.5576 0.0000 366279.7670 0.0000 377546.2977 0.0000 377546.2977 377546.2977 0.0000 LINE MINIMIZER BRACKET: DX 3.88375e-05 0.000249609 DU -1.6603 68.9661 DUDX -85991.5 473.413 550163 LINE MINIMIZER REDUCING GRADIENT FROM 953190 TO 953.19 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 1719.9674 3917.1422 4710.9082 1135.2915 -43.5746 -81.3016 0.0000 366065.8435 0.0000 377424.2767 0.0000 377424.2767 377424.2767 0.0000 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 1781.3568 3957.4692 4773.4967 1150.1023 -43.3956 -5.5611 0.0000 365852.1791 0.0000 377465.6473 0.0000 377465.6473 377465.6473 0.0000 LINE MINIMIZER BRACKET: DX 0.000216996 0.000216996 DU -122.021 41.3707 DUDX -953190 -178907 554611 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 1730.5934 3924.9293 4719.1635 1138.2797 -43.5317 -63.8982 0.0000 366014.1009 0.0000 377419.6371 0.0000 377419.6371 377419.6371 0.0000 LDB: ============= START OF LOAD BALANCING ============== 6.9382 LDB: ============== END OF LOAD BALANCING =============== 6.93823 LDB: =============== DONE WITH MIGRATION ================ 6.93836 LINE MINIMIZER BRACKET: DX 5.25251e-05 0.000164471 DU -4.63961 46.0103 DUDX -178907 1849.75 554611 PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0343386 s/step 0.397437 days/ns 92.2695 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 1729.4098 3924.0939 4718.1327 1137.9636 -43.5360 -65.6641 0.0000 366019.2737 0.0000 377419.6738 0.0000 377419.6738 377419.6738 0.0000 LINE MINIMIZER BRACKET: DX 5.25251e-06 0.000164471 DU -0.0367402 46.0103 DUDX -16124 1849.75 554611 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 1730.4684 3924.8414 4719.0536 1138.2465 -43.5321 -64.0832 0.0000 366014.6411 0.0000 377419.6358 0.0000 377419.6358 377419.6358 0.0000 LINE MINIMIZER BRACKET: DX 4.70325e-06 5.49255e-07 DU -0.0379946 0.00125443 DUDX -16124 -28.7482 1849.75 LINE MINIMIZER REDUCING GRADIENT FROM 760239 TO 760.239 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 1754.2601 3961.8435 4731.4591 1144.0287 -43.3908 -27.6070 0.0000 365770.2537 0.0000 377290.8475 0.0000 377290.8475 377290.8475 0.0000 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 1824.4756 4016.9669 4859.6128 1161.0720 -43.2453 17.8926 0.0000 365526.1655 0.0000 377362.9402 0.0000 377362.9402 377362.9402 0.0000 LINE MINIMIZER BRACKET: DX 0.000299999 0.000299999 DU -128.788 72.0927 DUDX -760239 -94756.5 574593 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 1761.2884 3968.5415 4742.6356 1145.7588 -43.3705 -21.7316 0.0000 365735.7203 0.0000 377288.8427 0.0000 377288.8427 377288.8427 0.0000 LINE MINIMIZER BRACKET: DX 4.24197e-05 0.000257579 DU -2.00477 74.0975 DUDX -94756.5 257.211 574593 LINE MINIMIZER REDUCING GRADIENT FROM 1.19762e+06 TO 1197.62 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 1777.7873 3999.0362 4723.5531 1155.8046 -43.2331 20.5222 0.0000 365471.4714 0.0000 377104.9418 0.0000 377104.9418 377104.9418 0.0000 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 1826.1476 4043.4312 4780.9412 1174.1232 -43.0894 71.3080 0.0000 365207.5278 0.0000 377060.3895 0.0000 377060.3895 377060.3895 0.0000 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 1907.8101 4101.7569 4913.9538 1200.7697 -42.9391 131.8493 0.0000 364943.9236 0.0000 377157.1242 0.0000 377157.1242 377157.1242 0.0000 LINE MINIMIZER BRACKET: DX 0.000210955 0.000210955 DU -44.5523 96.7347 DUDX -543336 122384 796092 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 1814.8261 4034.2453 4764.7044 1170.1402 -43.1163 61.3075 0.0000 365255.9216 0.0000 377058.0289 0.0000 377058.0289 377058.0289 0.0000 LINE MINIMIZER BRACKET: DX 0.000172257 3.86979e-05 DU -46.9129 2.36062 DUDX -543336 -343.256 122384 LINE MINIMIZER REDUCING GRADIENT FROM 1.83577e+06 TO 1835.77 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 1819.6656 4057.3917 4733.8263 1176.4520 -43.0232 123.5279 0.0000 364964.3841 0.0000 376832.2245 0.0000 376832.2245 376832.2245 0.0000 PRESSURE: 210 0 0 0 0 0 0 0 0 0 GPRESSURE: 210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 210 1846.3499 4093.6782 4760.2842 1189.0212 -42.9235 196.4766 0.0000 364673.2541 0.0000 376716.1409 0.0000 376716.1409 376716.1409 0.0000 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 1895.9146 4143.1109 4841.9057 1207.7381 -42.8165 282.2376 0.0000 364382.5809 0.0000 376710.6713 0.0000 376710.6713 376710.6713 0.0000 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 1969.5835 4205.7216 4976.7058 1232.4835 -42.7021 384.5664 0.0000 364092.4054 0.0000 376818.7640 0.0000 376818.7640 376818.7640 0.0000 LINE MINIMIZER BRACKET: DX 0.000152807 0.000152807 DU -5.46957 108.093 DUDX -399504 330905 1.09122e+06 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 1870.6439 4119.1781 4798.3848 1198.5394 -42.8657 241.7697 0.0000 364513.6717 0.0000 376699.3220 0.0000 376699.3220 376699.3220 0.0000 LINE MINIMIZER BRACKET: DX 8.38614e-05 6.89457e-05 DU -16.8189 11.3493 DUDX -399504 -880.567 330905 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.80118e+06 TO 2801.18 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 1790.1154 4067.5495 4854.1128 1175.0421 -43.0106 220.1362 0.0000 364507.9208 0.0000 376571.8662 0.0000 376571.8662 376571.8662 0.0000 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 1808.7628 4048.4351 5689.8604 1216.2868 -43.1558 222.4740 0.0000 364502.6790 0.0000 377445.3423 0.0000 377445.3423 377445.3423 0.0000 LINE MINIMIZER BRACKET: DX 0.000236659 0.000236659 DU -127.456 873.476 DUDX -2.80118e+06 1.66748e+06 5.6192e+06 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 1808.8056 4083.3192 4734.9654 1175.8562 -42.9558 225.3653 0.0000 364510.0362 0.0000 376495.3921 0.0000 376495.3921 376495.3921 0.0000 LINE MINIMIZER BRACKET: DX 0.000147217 8.94416e-05 DU -203.93 76.4741 DUDX -2.80118e+06 25595.8 1.66748e+06 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 1813.2438 4086.3521 4726.5644 1176.9142 -42.9468 226.5589 0.0000 364510.3906 0.0000 376497.0773 0.0000 376497.0773 376497.0773 0.0000 LINE MINIMIZER BRACKET: DX 1.47217e-05 8.94416e-05 DU -1.6852 76.4741 DUDX -255103 25595.8 1.66748e+06 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 1809.2321 4083.6169 4733.9788 1175.9501 -42.9549 225.4803 0.0000 364510.0713 0.0000 376495.3746 0.0000 376495.3746 376495.3746 0.0000 LINE MINIMIZER BRACKET: DX 1.32496e-05 1.47217e-06 DU -1.70262 0.0174243 DUDX -255103 -2337.64 25595.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.0652e+06 TO 1065.2 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 1753.7787 4018.6239 4718.2947 1167.1789 -43.0371 219.2403 0.0000 364499.6110 0.0000 376333.6903 0.0000 376333.6903 376333.6903 0.0000 PRESSURE: 220 0 0 0 0 0 0 0 0 0 GPRESSURE: 220 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 220 1794.1707 3976.1194 4789.1216 1168.0640 -43.1168 222.8136 0.0000 364489.2867 0.0000 376396.4592 0.0000 376396.4592 376396.4592 0.0000 LINE MINIMIZER BRACKET: DX 0.000261301 0.000261301 DU -161.684 62.7688 DUDX -1.0652e+06 -180977 654488 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 1754.4317 4007.5845 4726.5353 1166.5699 -43.0544 219.2326 0.0000 364497.3812 0.0000 376328.6808 0.0000 376328.6808 376328.6808 0.0000 LINE MINIMIZER BRACKET: DX 5.61375e-05 0.000205163 DU -5.00949 67.7783 DUDX -180977 2142.11 654488 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 1754.1677 4008.6416 4725.5348 1166.6109 -43.0527 219.2138 0.0000 364497.6037 0.0000 376328.7197 0.0000 376328.7197 376328.7197 0.0000 LINE MINIMIZER BRACKET: DX 5.61375e-06 0.000205163 DU -0.0388616 67.7783 DUDX -16069.8 2142.11 654488 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 1754.3982 4007.7088 4726.4151 1166.5746 -43.0542 219.2302 0.0000 364497.4076 0.0000 376328.6802 0.0000 376328.6802 376328.6802 0.0000 LINE MINIMIZER BRACKET: DX 4.95045e-06 6.63303e-07 DU -0.039525 0.00066348 DUDX -16069.8 -8.64601 2142.11 LINE MINIMIZER REDUCING GRADIENT FROM 723166 TO 723.166 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 1741.5471 3968.7741 4713.9305 1159.2275 -43.0739 191.6558 0.0000 364481.1560 0.0000 376213.2170 0.0000 376213.2170 376213.2170 0.0000 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 1765.9135 3948.1770 4801.9159 1161.2840 -43.0924 171.0620 0.0000 364465.0578 0.0000 376270.3178 0.0000 376270.3178 376270.3178 0.0000 LINE MINIMIZER BRACKET: DX 0.000278304 0.000278304 DU -115.463 57.1008 DUDX -723166 -105852 516895 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 1743.1238 3963.9625 4721.6990 1158.9046 -43.0771 187.6852 0.0000 364478.4056 0.0000 376210.7035 0.0000 376210.7035 376210.7035 0.0000 LINE MINIMIZER BRACKET: DX 4.73578e-05 0.000230946 DU -2.5135 59.6143 DUDX -105852 -261.691 516895 LINE MINIMIZER REDUCING GRADIENT FROM 711253 TO 711.253 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 1724.4255 3941.7035 4694.1284 1152.8107 -43.1375 162.8761 0.0000 364453.0608 0.0000 376085.8676 0.0000 376085.8676 376085.8676 0.0000 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 1738.2683 3946.1163 4736.5452 1155.1750 -43.1970 147.3785 0.0000 364427.8928 0.0000 376108.1791 0.0000 376108.1791 376108.1791 0.0000 LINE MINIMIZER BRACKET: DX 0.000278009 0.000278009 DU -124.836 22.3116 DUDX -711253 -185786 348243 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 1725.6500 3940.1595 4700.8486 1152.6286 -43.1584 156.4317 0.0000 364444.2530 0.0000 376076.8130 0.0000 376076.8130 376076.8130 0.0000 LINE MINIMIZER BRACKET: DX 9.70719e-05 0.000180937 DU -9.0546 31.3662 DUDX -185786 -591.608 348243 LINE MINIMIZER REDUCING GRADIENT FROM 580900 TO 580.9 PRESSURE: 230 0 0 0 0 0 0 0 0 0 GPRESSURE: 230 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 230 1705.2266 3925.2167 4738.2655 1148.7684 -43.2119 138.3770 0.0000 364400.2796 0.0000 376012.9219 0.0000 376012.9219 376012.9219 0.0000 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 1735.8162 3947.4296 5024.0265 1163.0836 -43.2664 135.2069 0.0000 364356.6222 0.0000 376318.9185 0.0000 376318.9185 376318.9185 0.0000 LINE MINIMIZER BRACKET: DX 0.000396032 0.000396032 DU -63.891 305.997 DUDX -580900 278485 1.29616e+06 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 1706.1092 3925.8691 4702.4116 1148.1495 -43.1948 142.5845 0.0000 364414.1677 0.0000 375996.0968 0.0000 375996.0968 375996.0968 0.0000 LINE MINIMIZER BRACKET: DX 0.000270651 0.000125382 DU -80.7162 16.8252 DUDX -580900 -7447.69 278485 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 1705.7899 3925.6348 4704.9409 1148.1322 -43.1965 142.0994 0.0000 364412.7777 0.0000 375996.1782 0.0000 375996.1782 375996.1782 0.0000 LINE MINIMIZER BRACKET: DX 0.000270651 1.25382e-05 DU -80.7162 0.0814694 DUDX -580900 -7447.69 20445.9 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 1706.0189 3925.8028 4703.0646 1148.1432 -43.1953 142.4536 0.0000 364413.7963 0.0000 375996.0841 0.0000 375996.0841 375996.0841 0.0000 LINE MINIMIZER BRACKET: DX 3.34807e-06 9.1901e-06 DU -0.0126306 0.0941 DUDX -7447.69 -13.4253 20445.9 LINE MINIMIZER REDUCING GRADIENT FROM 596640 TO 596.64 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 1702.8868 3920.8284 4783.1614 1146.6813 -43.2548 118.0039 0.0000 364351.6572 0.0000 375979.9641 0.0000 375979.9641 375979.9641 0.0000 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 1770.9671 3957.1779 5223.8702 1175.0212 -43.3131 106.7542 0.0000 364289.8558 0.0000 376480.3334 0.0000 376480.3334 376480.3334 0.0000 LINE MINIMIZER BRACKET: DX 0.000407367 0.000407367 DU -16.12 500.369 DUDX -596640 578437 1.84624e+06 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 1695.4811 3917.9094 4705.1958 1143.8511 -43.2271 127.7667 0.0000 364380.6957 0.0000 375927.6726 0.0000 375927.6726 375927.6726 0.0000 LINE MINIMIZER BRACKET: DX 0.000216726 0.000190642 DU -68.4115 52.2915 DUDX -596640 -17949.7 578437 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 1695.5204 3917.7910 4709.4898 1143.8442 -43.2299 126.6593 0.0000 364377.7883 0.0000 375927.8630 0.0000 375927.8630 375927.8630 0.0000 LINE MINIMIZER BRACKET: DX 0.000216726 1.90642e-05 DU -68.4115 0.190326 DUDX -596640 -17949.7 38080.4 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 1695.4767 3917.8613 4706.4962 1143.8421 -43.2280 127.4077 0.0000 364379.7616 0.0000 375927.6176 0.0000 375927.6176 375927.6176 0.0000 LINE MINIMIZER BRACKET: DX 6.12528e-06 1.29389e-05 DU -0.0550793 0.245405 DUDX -17949.7 -44.4697 38080.4 LINE MINIMIZER REDUCING GRADIENT FROM 749322 TO 749.322 PRESSURE: 240 0 0 0 0 0 0 0 0 0 GPRESSURE: 240 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 240 1717.6917 3898.8116 4774.6407 1141.4562 -43.2684 116.3560 0.0000 364304.2286 0.0000 375909.9163 0.0000 375909.9163 375909.9163 0.0000 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 1805.9634 3921.8181 5120.8063 1164.3617 -43.3083 117.7847 0.0000 364229.0157 0.0000 376316.4416 0.0000 376316.4416 376316.4416 0.0000 LINE MINIMIZER BRACKET: DX 0.00032248 0.00032248 DU -17.7012 406.525 DUDX -749322 632203 1.84763e+06 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 1699.1321 3902.4102 4706.0169 1139.3649 -43.2499 119.9241 0.0000 364338.9378 0.0000 375862.5361 0.0000 375862.5361 375862.5361 0.0000 LINE MINIMIZER BRACKET: DX 0.000174121 0.000148359 DU -65.0815 47.3802 DUDX -749322 1835.9 632203 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 1697.8802 3903.4100 4702.1101 1139.4773 -43.2477 120.5131 0.0000 364343.0161 0.0000 375863.1591 0.0000 375863.1591 375863.1591 0.0000 LINE MINIMIZER BRACKET: DX 1.74121e-05 0.000148359 DU -0.623017 47.3802 DUDX -73385.1 1835.9 632203 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 1698.9981 3902.5047 4705.5866 1139.3727 -43.2497 119.9814 0.0000 364339.3460 0.0000 375862.5398 0.0000 375862.5398 375862.5398 0.0000 LINE MINIMIZER BRACKET: DX 1.74121e-06 0.000148359 DU -0.00373086 47.3802 DUDX -5684.15 1835.9 632203 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 1699.1010 3902.4319 4705.9169 1139.3666 -43.2499 119.9373 0.0000 364339.0327 0.0000 375862.5364 0.0000 375862.5364 375862.5364 0.0000 LINE MINIMIZER BRACKET: DX 4.01738e-07 0.000148359 DU -0.000347397 47.3802 DUDX 100.914 1835.9 632203 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 1699.1321 3902.4102 4706.0169 1139.3649 -43.2499 119.9241 0.0000 364338.9378 0.0000 375862.5361 0.0000 375862.5361 375862.5361 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 629745 TO 629.745 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 1738.9418 3884.7448 4732.1681 1136.0284 -43.2806 103.3426 0.0000 364245.7574 0.0000 375797.7024 0.0000 375797.7024 375797.7024 0.0000 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 1844.1055 3916.9856 4985.4524 1153.8405 -43.3082 99.8648 0.0000 364152.9486 0.0000 376109.8892 0.0000 376109.8892 376109.8892 0.0000 LINE MINIMIZER BRACKET: DX 0.000396163 0.000396163 DU -64.8337 312.187 DUDX -629745 318204 1.23471e+06 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 1718.6885 3885.0521 4698.2730 1134.7488 -43.2708 107.3232 0.0000 364276.4836 0.0000 375777.2984 0.0000 375777.2984 375777.2984 0.0000 LINE MINIMIZER BRACKET: DX 0.000265356 0.000130807 DU -85.2376 20.404 DUDX -629745 -5075.04 318204 PRESSURE: 250 0 0 0 0 0 0 0 0 0 GPRESSURE: 250 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 250 1720.3965 3884.7768 4700.4993 1134.7707 -43.2718 106.8602 0.0000 364273.4092 0.0000 375777.4410 0.0000 375777.4410 375777.4410 0.0000 LINE MINIMIZER BRACKET: DX 0.000265356 1.30807e-05 DU -85.2376 0.142514 DUDX -629745 -5075.04 26887.7 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 1718.9552 3885.0047 4698.6098 1134.7507 -43.2710 107.2487 0.0000 364275.9951 0.0000 375777.2932 0.0000 375777.2932 375777.2932 0.0000 LINE MINIMIZER BRACKET: DX 2.07843e-06 1.10023e-05 DU -0.00526474 0.147779 DUDX -5075.04 -2.97121 26887.7 LINE MINIMIZER REDUCING GRADIENT FROM 747752 TO 747.752 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 1737.3559 3875.3360 4747.9434 1132.2530 -43.2581 101.6428 0.0000 364181.5046 0.0000 375732.7776 0.0000 375732.7776 375732.7776 0.0000 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 1798.2508 3902.2240 5011.7137 1149.1913 -43.2428 107.3400 0.0000 364087.3415 0.0000 376012.8186 0.0000 376012.8186 376012.8186 0.0000 LINE MINIMIZER BRACKET: DX 0.000296061 0.000296061 DU -44.5156 280.041 DUDX -747752 426619 1.43506e+06 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 1725.7236 3874.7286 4702.1500 1130.7167 -43.2632 102.3929 0.0000 364216.3984 0.0000 375708.8471 0.0000 375708.8471 375708.8471 0.0000 LINE MINIMIZER BRACKET: DX 0.000186607 0.000109454 DU -68.4461 23.9305 DUDX -747752 6880.61 426619 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 1724.3106 3875.1175 4697.4782 1130.7346 -43.2640 102.6748 0.0000 364222.3527 0.0000 375709.4044 0.0000 375709.4044 375709.4044 0.0000 LINE MINIMIZER BRACKET: DX 1.86607e-05 0.000109454 DU -0.55724 23.9305 DUDX -66610.4 6880.61 426619 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 1725.5749 3874.7611 4701.6409 1130.7147 -43.2633 102.4191 0.0000 364216.9944 0.0000 375708.8418 0.0000 375708.8418 375708.8418 0.0000 LINE MINIMIZER BRACKET: DX 1.67946e-05 1.86607e-06 DU -0.562561 0.0053201 DUDX -66610.4 -448.928 6880.61 LINE MINIMIZER REDUCING GRADIENT FROM 889816 TO 889.816 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 1730.2819 3883.4529 4711.3074 1135.0341 -43.2180 108.6718 0.0000 364106.8339 0.0000 375632.3640 0.0000 375632.3640 375632.3640 0.0000 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 1779.8561 3931.6936 4914.6045 1154.2301 -43.1710 126.7189 0.0000 363997.0677 0.0000 375860.9998 0.0000 375860.9998 375860.9998 0.0000 LINE MINIMIZER BRACKET: DX 0.000262384 0.000262384 DU -76.4778 228.636 DUDX -889816 310763 1.40458e+06 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 1724.8049 3877.4559 4689.1398 1132.4533 -43.2298 105.9052 0.0000 364135.2181 0.0000 375621.7473 0.0000 375621.7473 375621.7473 0.0000 LINE MINIMIZER BRACKET: DX 0.000194687 6.7697e-05 DU -87.0945 10.6166 DUDX -889816 1905.9 310763 PRESSURE: 260 0 0 0 0 0 0 0 0 0 GPRESSURE: 260 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 260 1723.7803 3876.2163 4685.2803 1131.8973 -43.2332 105.2556 0.0000 364143.3856 0.0000 375622.5822 0.0000 375622.5822 375622.5822 0.0000 LINE MINIMIZER BRACKET: DX 1.94687e-05 6.7697e-05 DU -0.834818 10.6166 DUDX -87733.8 1905.9 310763 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 1724.6914 3877.3222 4688.7030 1132.3939 -43.2302 105.8373 0.0000 364136.0345 0.0000 375621.7520 0.0000 375621.7520 375621.7520 0.0000 LINE MINIMIZER BRACKET: DX 1.94687e-06 6.7697e-05 DU -0.00468731 10.6166 DUDX -7046.56 1905.9 310763 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 1724.7796 3877.4261 4689.0424 1132.4401 -43.2299 105.8902 0.0000 364135.3989 0.0000 375621.7474 0.0000 375621.7474 375621.7474 0.0000 LINE MINIMIZER BRACKET: DX 4.30106e-07 6.7697e-05 DU -2.61236e-05 10.6166 DUDX -71.6454 1905.9 310763 LINE MINIMIZER REDUCING GRADIENT FROM 737716 TO 737.716 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 1706.8048 3893.9427 4701.0124 1141.8610 -43.1634 126.2458 0.0000 364019.2245 0.0000 375545.9278 0.0000 375545.9278 375545.9278 0.0000 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 1741.9635 3945.3163 4854.3112 1166.3925 -43.0949 157.1489 0.0000 363903.3978 0.0000 375725.4353 0.0000 375725.4353 375725.4353 0.0000 LINE MINIMIZER BRACKET: DX 0.000295027 0.000295027 DU -75.8196 179.508 DUDX -737716 196450 1.00551e+06 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 1706.2521 3887.4236 4685.0889 1138.4758 -43.1780 120.9586 0.0000 364044.3603 0.0000 375539.3813 0.0000 375539.3813 375539.3813 0.0000 LINE MINIMIZER BRACKET: DX 0.000231118 6.39088e-05 DU -82.3661 6.54648 DUDX -737716 7398.98 196450 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 1706.6625 3885.4680 4681.0185 1137.4292 -43.1833 119.1671 0.0000 364053.4552 0.0000 375540.0173 0.0000 375540.0173 375540.0173 0.0000 LINE MINIMIZER BRACKET: DX 2.31118e-05 6.39088e-05 DU -0.63602 6.54648 DUDX -62530.8 7398.98 196450 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 1706.2803 3887.2063 4684.6143 1138.3604 -43.1786 120.7658 0.0000 364045.3245 0.0000 375539.3730 0.0000 375539.3730 375539.3730 0.0000 LINE MINIMIZER BRACKET: DX 2.06632e-05 2.44863e-06 DU -0.64436 0.0083405 DUDX -62530.8 33.3175 7398.98 LINE MINIMIZER REDUCING GRADIENT FROM 681240 TO 681.24 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 1691.1090 3911.3212 4712.1824 1138.7405 -43.1077 142.9727 0.0000 363924.2513 0.0000 375477.4694 0.0000 375477.4694 375477.4694 0.0000 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 1719.4816 3963.1032 4906.0799 1151.9081 -43.0363 174.7281 0.0000 363803.5042 0.0000 375675.7688 0.0000 375675.7688 375675.7688 0.0000 LINE MINIMIZER BRACKET: DX 0.000294757 0.000294757 DU -61.9035 198.299 DUDX -681240 254154 1.06442e+06 PRESSURE: 270 0 0 0 0 0 0 0 0 0 GPRESSURE: 270 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 270 1690.9673 3902.0078 4686.5626 1137.3221 -43.1272 135.9372 0.0000 363957.3654 0.0000 375467.0353 0.0000 375467.0353 375467.0353 0.0000 LINE MINIMIZER BRACKET: DX 0.000214061 8.06966e-05 DU -72.3377 10.4341 DUDX -681240 2944.87 254154 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 1691.4751 3899.8826 4682.0166 1137.1097 -43.1323 134.1909 0.0000 363966.1539 0.0000 375467.6965 0.0000 375467.6965 375467.6965 0.0000 LINE MINIMIZER BRACKET: DX 2.14061e-05 8.06966e-05 DU -0.661153 10.4341 DUDX -64718.9 2944.87 254154 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 1691.0078 3901.7888 4686.0651 1137.2978 -43.1277 135.7603 0.0000 363958.2441 0.0000 375467.0362 0.0000 375467.0362 375467.0362 0.0000 LINE MINIMIZER BRACKET: DX 2.14061e-06 8.06966e-05 DU -0.000885099 10.4341 DUDX -3810.13 2944.87 254154 LINE MINIMIZER REDUCING GRADIENT FROM 721507 TO 721.507 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 1685.6975 3907.3606 4705.8483 1139.4138 -43.0354 171.5322 0.0000 363832.3907 0.0000 375399.2075 0.0000 375399.2075 375399.2075 0.0000 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 1718.5430 3940.6058 4852.1159 1152.5058 -42.9406 214.9693 0.0000 363706.8075 0.0000 375542.6067 0.0000 375542.6067 375542.6067 0.0000 LINE MINIMIZER BRACKET: DX 0.000255981 0.000255981 DU -67.8286 143.399 DUDX -721507 165962 940737 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 1683.7904 3904.1493 4691.2837 1138.1027 -43.0534 164.0695 0.0000 363856.6038 0.0000 375394.9460 0.0000 375394.9460 375394.9460 0.0000 LINE MINIMIZER BRACKET: DX 0.00020669 4.92916e-05 DU -72.0902 4.26158 DUDX -721507 6246.3 165962 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 1683.4093 3903.1076 4686.6054 1137.6764 -43.0609 161.0235 0.0000 363866.7597 0.0000 375395.5211 0.0000 375395.5211 375395.5211 0.0000 LINE MINIMIZER BRACKET: DX 2.0669e-05 4.92916e-05 DU -0.575098 4.26158 DUDX -62047.1 6246.3 165962 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 1683.7412 3904.0371 4690.7772 1138.0568 -43.0542 163.7627 0.0000 363857.6192 0.0000 375394.9400 0.0000 375394.9400 375394.9400 0.0000 LINE MINIMIZER BRACKET: DX 1.86021e-05 2.0669e-06 DU -0.581057 0.00595969 DUDX -62047.1 -545.806 6246.3 LINE MINIMIZER REDUCING GRADIENT FROM 639591 TO 639.591 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 1682.1837 3913.2427 4700.2970 1134.0896 -42.9829 194.4184 0.0000 363725.2161 0.0000 375306.4645 0.0000 375306.4645 375306.4645 0.0000 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 1711.9270 3943.5152 4800.6116 1139.1353 -42.9107 230.9213 0.0000 363593.0697 0.0000 375376.2694 0.0000 375376.2694 375376.2694 0.0000 LINE MINIMIZER BRACKET: DX 0.000263717 0.000263717 DU -88.4755 69.8048 DUDX -639591 -32265.6 555803 PRESSURE: 280 0 0 0 0 0 0 0 0 0 GPRESSURE: 280 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 280 1683.7348 3915.3221 4706.3355 1134.1979 -42.9758 197.8038 0.0000 363711.9898 0.0000 375306.4082 0.0000 375306.4082 375306.4082 0.0000 LINE MINIMIZER BRACKET: DX 2.63717e-05 0.000237345 DU -0.0563803 69.8612 DUDX -32265.6 27951.2 555803 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 1682.9754 3914.3301 4703.4172 1134.1364 -42.9791 196.2241 0.0000 363718.1324 0.0000 375306.2365 0.0000 375306.2365 375306.2365 0.0000 LINE MINIMIZER BRACKET: DX 1.41227e-05 1.2249e-05 DU -0.227995 0.171615 DUDX -32265.6 7.88672 27951.2 LINE MINIMIZER REDUCING GRADIENT FROM 622029 TO 622.029 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 1694.8534 3927.7956 4692.2709 1142.1271 -42.8731 239.8983 0.0000 363569.2462 0.0000 375223.3186 0.0000 375223.3186 375223.3186 0.0000 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 1744.5231 3960.6236 4771.9498 1157.9238 -42.7652 289.5823 0.0000 363420.5919 0.0000 375302.4293 0.0000 375302.4293 375302.4293 0.0000 LINE MINIMIZER BRACKET: DX 0.000264898 0.000264898 DU -82.9179 79.1107 DUDX -622029 -5955.72 601964 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 1698.1066 3930.2098 4696.1922 1143.3634 -42.8623 244.5899 0.0000 363554.3700 0.0000 375223.9696 0.0000 375223.9696 375223.9696 0.0000 LINE MINIMIZER BRACKET: DX 0.000264898 2.64898e-05 DU -82.9179 0.650994 DUDX -622029 -5955.72 55122.4 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 1695.1617 3928.0283 4692.6223 1142.2472 -42.8720 240.3648 0.0000 363567.7579 0.0000 375223.3102 0.0000 375223.3102 375223.3102 0.0000 LINE MINIMIZER BRACKET: DX 2.64898e-06 2.38408e-05 DU -0.00838608 0.65938 DUDX -5955.72 154.84 55122.4 LINE MINIMIZER REDUCING GRADIENT FROM 701829 TO 701.829 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 1716.1296 3943.4050 4689.4448 1151.3678 -42.7685 294.8605 0.0000 363386.9095 0.0000 375139.3486 0.0000 375139.3486 375139.3486 0.0000 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 1772.3297 3975.0307 4798.1576 1169.7142 -42.6629 356.6971 0.0000 363206.3700 0.0000 375235.6364 0.0000 375235.6364 375235.6364 0.0000 LINE MINIMIZER BRACKET: DX 0.000252914 0.000252914 DU -83.9616 96.2878 DUDX -701829 32693.5 718358 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 1712.4933 3941.1401 4684.4837 1150.0248 -42.7789 289.0854 0.0000 363404.9820 0.0000 375139.4303 0.0000 375139.4303 375139.4303 0.0000 LINE MINIMIZER BRACKET: DX 2.52914e-05 0.000252914 DU -0.0816928 96.2878 DUDX -39121 32693.5 718358 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 1714.4314 3942.3542 4687.0467 1150.7451 -42.7732 292.2235 0.0000 363395.1332 0.0000 375139.1609 0.0000 375139.1609 375139.1609 0.0000 LINE MINIMIZER BRACKET: DX 1.37827e-05 1.15086e-05 DU -0.269397 0.187704 DUDX -39121 73.6447 32693.5 LINE MINIMIZER REDUCING GRADIENT FROM 700028 TO 700.028 PRESSURE: 290 0 0 0 0 0 0 0 0 0 GPRESSURE: 290 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 290 1724.9176 3965.2039 4695.8151 1159.1336 -42.6860 360.6627 0.0000 363156.9634 0.0000 375020.0104 0.0000 375020.0104 375020.0104 0.0000 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 1766.2210 4004.5474 4816.0565 1177.2749 -42.5953 437.5811 0.0000 362919.1943 0.0000 375078.2800 0.0000 375078.2800 375078.2800 0.0000 LINE MINIMIZER BRACKET: DX 0.00029813 0.00029813 DU -119.151 58.2696 DUDX -700028 -100575 490591 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 1729.7327 3970.7299 4708.4940 1161.5315 -42.6708 373.1131 0.0000 363116.5425 0.0000 375017.4729 0.0000 375017.4729 375017.4729 0.0000 LINE MINIMIZER BRACKET: DX 5.06451e-05 0.000247485 DU -2.53754 60.8071 DUDX -100575 326.927 490591 LINE MINIMIZER REDUCING GRADIENT FROM 1.10293e+06 TO 1102.93 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 1733.3817 3998.7244 4698.1763 1160.8818 -42.5654 449.9495 0.0000 362834.8618 0.0000 374833.4101 0.0000 374833.4101 374833.4101 0.0000 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 1766.5320 4040.5252 4745.8166 1166.7264 -42.4551 536.4923 0.0000 362553.6787 0.0000 374767.3162 0.0000 374767.3162 374767.3162 0.0000 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 1830.2115 4096.1421 4851.4000 1179.0442 -42.3399 633.9607 0.0000 362273.0347 0.0000 374821.4534 0.0000 374821.4534 374821.4534 0.0000 LINE MINIMIZER BRACKET: DX 0.000219576 0.000219576 DU -66.094 54.1372 DUDX -571597 -28646.1 522733 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 1771.5056 4045.4647 4753.7815 1167.6673 -42.4438 545.7244 0.0000 362525.5897 0.0000 374767.2894 0.0000 374767.2894 374767.2894 0.0000 LINE MINIMIZER BRACKET: DX 2.19576e-05 0.000197619 DU -0.02677 54.164 DUDX -28646.1 26190.7 522733 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 1769.0913 4043.0876 4749.9038 1167.2097 -42.4492 541.3000 0.0000 362539.0090 0.0000 374767.1522 0.0000 374767.1522 374767.1522 0.0000 LINE MINIMIZER BRACKET: DX 1.14671e-05 1.04905e-05 DU -0.164007 0.137237 DUDX -28646.1 -19.1798 26190.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.6739e+06 TO 1673.9 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 1789.4608 4072.9388 4718.8187 1171.9877 -42.3243 635.8774 0.0000 362224.9813 0.0000 374571.7404 0.0000 374571.7404 374571.7404 0.0000 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 1832.7146 4114.7058 4767.5517 1183.9330 -42.1934 742.0364 0.0000 361911.6436 0.0000 374510.3918 0.0000 374510.3918 374510.3918 0.0000 LDB: ============= START OF LOAD BALANCING ============== 10.357 LDB: ============== END OF LOAD BALANCING =============== 10.357 LDB: =============== DONE WITH MIGRATION ================ 10.3572 PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0341468 s/step 0.395218 days/ns 92.3984 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 1900.0186 4168.6086 4891.2762 1202.8861 -42.0566 861.5003 0.0000 361599.0568 0.0000 374581.2899 0.0000 374581.2899 374581.2899 0.0000 LINE MINIMIZER BRACKET: DX 0.000157224 0.000157224 DU -61.3486 70.8982 DUDX -814024 31774.8 869698 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 1827.3311 4109.9864 4759.2234 1182.4204 -42.2068 730.8543 0.0000 361942.9449 0.0000 374510.5537 0.0000 374510.5537 374510.5537 0.0000 LINE MINIMIZER BRACKET: DX 1.57224e-05 0.000157224 DU -0.161938 70.8982 DUDX -52328.5 31774.8 869698 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 1830.6536 4112.9095 4764.3186 1183.3536 -42.1985 737.7985 0.0000 361923.4630 0.0000 374510.2984 0.0000 374510.2984 374510.2984 0.0000 LINE MINIMIZER BRACKET: DX 9.78561e-06 5.93678e-06 DU -0.255259 0.0933204 DUDX -52328.5 29.6783 31774.8 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.88751e+06 TO 1887.51 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 1776.6454 4079.3086 4853.2608 1185.3209 -42.2625 694.8083 0.0000 361906.3986 0.0000 374453.4801 0.0000 374453.4801 374453.4801 0.0000 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 1817.3543 4076.2066 5653.1321 1238.6813 -42.3231 676.5309 0.0000 361889.8620 0.0000 375309.4441 0.0000 375309.4441 375309.4441 0.0000 LINE MINIMIZER BRACKET: DX 0.000283146 0.000283146 DU -56.8183 855.964 DUDX -1.88751e+06 1.43705e+06 4.57814e+06 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 1788.6764 4090.2960 4724.7442 1178.0527 -42.2348 710.4337 0.0000 361913.8202 0.0000 374363.7884 0.0000 374363.7884 374363.7884 0.0000 LINE MINIMIZER BRACKET: DX 0.00015892 0.000124226 DU -146.51 89.6918 DUDX -1.88751e+06 2353.58 1.43705e+06 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 1791.5299 4092.1243 4718.3915 1177.8441 -42.2312 712.7868 0.0000 361914.7774 0.0000 374365.2227 0.0000 374365.2227 374365.2227 0.0000 LINE MINIMIZER BRACKET: DX 1.5892e-05 0.000124226 DU -1.43428 89.6918 DUDX -182835 2353.58 1.43705e+06 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 1788.9483 4090.4745 4724.0054 1178.0244 -42.2344 710.6653 0.0000 361913.9156 0.0000 374363.7991 0.0000 374363.7991 374363.7991 0.0000 LINE MINIMIZER BRACKET: DX 1.5892e-06 0.000124226 DU -0.0107672 89.6918 DUDX -16155.8 2353.58 1.43705e+06 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 1788.7112 4090.3190 4724.6477 1178.0490 -42.2348 710.4635 0.0000 361913.8328 0.0000 374363.7884 0.0000 374363.7884 374363.7884 0.0000 LINE MINIMIZER BRACKET: DX 2.04863e-07 0.000124226 DU -5.0707e-05 89.6918 DUDX -32.3112 2353.58 1.43705e+06 LINE MINIMIZER REDUCING GRADIENT FROM 950046 TO 950.046 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 1765.3787 4044.5651 4746.0719 1175.6174 -42.3365 655.1570 0.0000 361878.5321 0.0000 374222.9857 0.0000 374222.9857 374222.9857 0.0000 PRESSURE: 310 0 0 0 0 0 0 0 0 0 GPRESSURE: 310 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 310 1889.7867 4041.5706 4941.5266 1191.7852 -42.4337 621.3241 0.0000 361843.5583 0.0000 374487.1178 0.0000 374487.1178 374487.1178 0.0000 LINE MINIMIZER BRACKET: DX 0.000375279 0.000375279 DU -140.803 264.132 DUDX -950046 170962 1.23002e+06 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 1759.0440 4048.9441 4731.2306 1174.7614 -42.3209 662.2200 0.0000 361884.0353 0.0000 374217.9146 0.0000 374217.9146 374217.9146 0.0000 LINE MINIMIZER BRACKET: DX 0.000316543 5.87363e-05 DU -145.874 5.07108 DUDX -950046 1534.91 170962 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 1757.1449 4051.7357 4725.0042 1174.4893 -42.3124 666.2504 0.0000 361887.0039 0.0000 374219.3160 0.0000 374219.3160 374219.3160 0.0000 LINE MINIMIZER BRACKET: DX 3.16543e-05 5.87363e-05 DU -1.40137 5.07108 DUDX -90177.2 1534.91 170962 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 1758.8062 4049.2097 4730.5521 1174.7283 -42.3200 662.6159 0.0000 361884.3316 0.0000 374217.9237 0.0000 374217.9237 374217.9237 0.0000 LINE MINIMIZER BRACKET: DX 3.16543e-06 5.87363e-05 DU -0.00905123 5.07108 DUDX -7623.51 1534.91 170962 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 1759.0017 4048.9903 4731.1112 1174.7555 -42.3207 662.2891 0.0000 361884.0870 0.0000 374217.9140 0.0000 374217.9140 374217.9140 0.0000 LINE MINIMIZER BRACKET: DX 2.61259e-06 5.52834e-07 DU -0.00965776 0.00060653 DUDX -7623.51 -64.3782 1534.91 LINE MINIMIZER REDUCING GRADIENT FROM 793880 TO 793.88 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 1775.3621 4025.4235 4721.6273 1182.1238 -42.3315 632.3663 0.0000 361833.5941 0.0000 374128.1655 0.0000 374128.1655 374128.1655 0.0000 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 1862.9289 4041.6432 4940.9436 1209.4944 -42.3413 621.5482 0.0000 361783.5443 0.0000 374417.7613 0.0000 374417.7613 374417.7613 0.0000 LINE MINIMIZER BRACKET: DX 0.000354658 0.000354658 DU -89.7485 289.596 DUDX -793880 285990 1.3415e+06 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 1763.9868 4027.8717 4701.5862 1178.2355 -42.3288 638.3604 0.0000 361846.9456 0.0000 374114.6574 0.0000 374114.6574 374114.6574 0.0000 LINE MINIMIZER BRACKET: DX 0.000260576 9.40816e-05 DU -103.257 13.5081 DUDX -793880 901.815 285990 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 1761.7264 4029.0401 4698.9095 1177.4073 -42.3280 640.2614 0.0000 361850.6485 0.0000 374115.6654 0.0000 374115.6654 374115.6654 0.0000 LINE MINIMIZER BRACKET: DX 2.60576e-05 9.40816e-05 DU -1.008 13.5081 DUDX -78325 901.815 285990 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 1763.7433 4027.9790 4701.2623 1178.1479 -42.3287 638.5457 0.0000 361847.3158 0.0000 374114.6653 0.0000 374114.6653 374114.6653 0.0000 LINE MINIMIZER BRACKET: DX 2.60576e-06 9.40816e-05 DU -0.00791066 13.5081 DUDX -7016.11 901.815 285990 PRESSURE: 320 0 0 0 0 0 0 0 0 0 GPRESSURE: 320 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 320 1763.9587 4027.8839 4701.5485 1178.2254 -42.3288 638.3815 0.0000 361846.9875 0.0000 374114.6568 0.0000 374114.6568 374114.6568 0.0000 LINE MINIMIZER BRACKET: DX 2.30737e-06 2.98391e-07 DU -0.00854001 0.000629353 DUDX -7016.11 -4.8242 901.815 LINE MINIMIZER REDUCING GRADIENT FROM 660799 TO 660.799 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 1753.9656 4026.3571 4715.6937 1163.8906 -42.3567 613.4799 0.0000 361794.4185 0.0000 374025.4486 0.0000 374025.4486 374025.4486 0.0000 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 1774.8090 4049.9628 4843.4435 1158.2323 -42.3840 599.1807 0.0000 361742.1191 0.0000 374125.3634 0.0000 374125.3634 374125.3634 0.0000 LINE MINIMIZER BRACKET: DX 0.000295 0.000295 DU -89.2081 99.9148 DUDX -660799 12082 668433 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 1753.5812 4025.3764 4709.3486 1164.9484 -42.3539 615.4756 0.0000 361799.6628 0.0000 374026.0392 0.0000 374026.0392 374026.0392 0.0000 LINE MINIMIZER BRACKET: DX 2.95e-05 0.000295 DU -0.590544 99.9148 DUDX -52046.7 12082 668433 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 1753.8698 4026.1534 4714.4126 1164.0830 -42.3562 613.8474 0.0000 361795.4054 0.0000 374025.4153 0.0000 374025.4153 374025.4153 0.0000 LINE MINIMIZER BRACKET: DX 2.39484e-05 5.55161e-06 DU -0.623862 0.0333176 DUDX -52046.7 -16.7214 12082 LINE MINIMIZER REDUCING GRADIENT FROM 549797 TO 549.797 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 1742.6447 4029.5035 4754.1454 1168.4368 -42.3834 608.9669 0.0000 361710.7386 0.0000 373972.0527 0.0000 373972.0527 373972.0527 0.0000 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 1803.7062 4079.2965 4989.6685 1198.5309 -42.4112 617.9924 0.0000 361626.5793 0.0000 374273.3625 0.0000 374273.3625 374273.3625 0.0000 LINE MINIMIZER BRACKET: DX 0.000410187 0.000410187 DU -53.3627 301.31 DUDX -549797 294038 1.18447e+06 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 1738.5146 4023.0758 4718.7578 1164.2413 -42.3739 609.0915 0.0000 361740.0304 0.0000 373951.3376 0.0000 373951.3376 373951.3376 0.0000 LINE MINIMIZER BRACKET: DX 0.000268002 0.000142185 DU -74.0778 20.7151 DUDX -549797 -1711.5 294038 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 1738.5406 4023.4670 4721.2586 1164.5275 -42.3748 609.0043 0.0000 361737.0988 0.0000 373951.5221 0.0000 373951.5221 373951.5221 0.0000 LINE MINIMIZER BRACKET: DX 0.000268002 1.42185e-05 DU -74.0778 0.184515 DUDX -549797 -1711.5 27630.8 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 1738.5133 4023.1124 4718.9976 1164.2686 -42.3739 609.0820 0.0000 361739.7376 0.0000 373951.3376 0.0000 373951.3376 373951.3376 0.0000 LINE MINIMIZER BRACKET: DX 0.000268002 1.42185e-06 DU -74.0778 3.66953e-05 DUDX -549797 -1711.5 1221.01 LINE MINIMIZER REDUCING GRADIENT FROM 506236 TO 506.236 PRESSURE: 330 0 0 0 0 0 0 0 0 0 GPRESSURE: 330 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 330 1746.9797 4031.8145 4740.5729 1169.9706 -42.3569 613.9398 0.0000 361636.8627 0.0000 373897.7833 0.0000 373897.7833 373897.7833 0.0000 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 1826.3125 4085.2627 4951.0162 1194.5740 -42.3386 630.3683 0.0000 361534.5220 0.0000 374179.7172 0.0000 374179.7172 374179.7172 0.0000 LINE MINIMIZER BRACKET: DX 0.000428613 0.000428613 DU -53.5543 281.934 DUDX -506236 263461 1.05075e+06 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 1736.1838 4023.8561 4712.5304 1165.9427 -42.3628 611.0096 0.0000 361671.6924 0.0000 373878.8522 0.0000 373878.8522 373878.8522 0.0000 LINE MINIMIZER BRACKET: DX 0.000283247 0.000145366 DU -72.4854 18.9311 DUDX -506236 -2345.79 263461 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 1736.8971 4024.4205 4714.3566 1166.2481 -42.3622 611.2432 0.0000 361668.2078 0.0000 373879.0111 0.0000 373879.0111 373879.0111 0.0000 LINE MINIMIZER BRACKET: DX 0.000283247 1.45366e-05 DU -72.4854 0.15883 DUDX -506236 -2345.79 24038.8 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 1736.2515 4023.9102 4712.7033 1165.9723 -42.3627 611.0324 0.0000 361671.3444 0.0000 373878.8514 0.0000 373878.8514 373878.8514 0.0000 LINE MINIMIZER BRACKET: DX 1.45366e-06 1.30829e-05 DU -0.000816638 0.159647 DUDX -2345.79 290.535 24038.8 LINE MINIMIZER REDUCING GRADIENT FROM 436068 TO 436.068 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 1763.7102 4020.8559 4727.2614 1173.0002 -42.3822 622.4338 0.0000 361555.0527 0.0000 373819.9319 0.0000 373819.9319 373819.9319 0.0000 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 1854.4738 4060.3252 4886.7713 1194.8929 -42.4032 642.6569 0.0000 361439.2049 0.0000 374035.9218 0.0000 374035.9218 374035.9218 0.0000 LINE MINIMIZER BRACKET: DX 0.00045898 0.00045898 DU -58.9195 215.99 DUDX -436068 175355 763094 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 1749.1866 4017.3980 4707.7180 1169.4307 -42.3765 618.2419 0.0000 361588.5790 0.0000 373808.1777 0.0000 373808.1777 373808.1777 0.0000 LINE MINIMIZER BRACKET: DX 0.000326485 0.000132495 DU -70.6737 11.7541 DUDX -436068 1643.28 175355 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 1746.4242 4017.0884 4704.7825 1168.7423 -42.3751 617.3213 0.0000 361596.8458 0.0000 373808.8295 0.0000 373808.8295 373808.8295 0.0000 LINE MINIMIZER BRACKET: DX 3.26485e-05 0.000132495 DU -0.651774 11.7541 DUDX -41590.7 1643.28 175355 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 1748.8958 4017.3574 4707.3907 1169.3585 -42.3763 618.1478 0.0000 361589.4054 0.0000 373808.1793 0.0000 373808.1793 373808.1793 0.0000 LINE MINIMIZER BRACKET: DX 3.26485e-06 0.000132495 DU -0.00153112 11.7541 DUDX -2672.29 1643.28 175355 PRESSURE: 340 0 0 0 0 0 0 0 0 0 GPRESSURE: 340 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 340 1749.0731 4017.3819 4707.5898 1169.4025 -42.3764 618.2052 0.0000 361588.9004 0.0000 373808.1766 0.0000 373808.1766 373808.1766 0.0000 LINE MINIMIZER BRACKET: DX 1.99486e-06 1.26999e-06 DU -0.00266559 0.00113447 DUDX -2672.29 -35.213 1643.28 LINE MINIMIZER REDUCING GRADIENT FROM 458762 TO 458.762 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 1794.7388 4004.2273 4748.6865 1170.8064 -42.3986 643.9694 0.0000 361451.9200 0.0000 373771.9498 0.0000 373771.9498 373771.9498 0.0000 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 1912.4692 4033.0617 4967.1888 1187.8224 -42.4222 682.0112 0.0000 361315.4432 0.0000 374055.5741 0.0000 374055.5741 374055.5741 0.0000 LINE MINIMIZER BRACKET: DX 0.000450223 0.000450223 DU -36.2269 283.624 DUDX -458762 286158 966682 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 1768.2329 4004.4261 4709.8073 1168.3225 -42.3898 632.4742 0.0000 361505.3200 0.0000 373746.1934 0.0000 373746.1934 373746.1934 0.0000 LINE MINIMIZER BRACKET: DX 0.000274518 0.000175705 DU -61.9832 25.7564 DUDX -458762 4674.77 286158 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 1765.0907 4005.0304 4706.2836 1168.1547 -42.3884 630.8454 0.0000 361513.6697 0.0000 373746.6861 0.0000 373746.6861 373746.6861 0.0000 LINE MINIMIZER BRACKET: DX 2.74518e-05 0.000175705 DU -0.492749 25.7564 DUDX -40651.8 4674.77 286158 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 1767.8958 4004.4814 4709.4103 1168.3024 -42.3896 632.3039 0.0000 361506.1820 0.0000 373746.1862 0.0000 373746.1862 373746.1862 0.0000 LINE MINIMIZER BRACKET: DX 2.46157e-05 2.83612e-06 DU -0.499917 0.00716782 DUDX -40651.8 9.79621 4674.77 LINE MINIMIZER REDUCING GRADIENT FROM 489800 TO 489.8 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 1803.2329 4016.4923 4790.0524 1158.3193 -42.3650 667.6373 0.0000 361340.6466 0.0000 373734.0158 0.0000 373734.0158 373734.0158 0.0000 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 1904.8038 4081.4079 5124.8655 1172.6021 -42.3408 718.7384 0.0000 361175.8414 0.0000 374135.9185 0.0000 374135.9185 374135.9185 0.0000 LINE MINIMIZER BRACKET: DX 0.000466179 0.000466179 DU -12.1704 401.903 DUDX -489800 428913 1.29041e+06 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 1777.9418 4004.3361 4718.8770 1159.9005 -42.3765 649.0269 0.0000 361418.5755 0.0000 373686.2812 0.0000 373686.2812 373686.2812 0.0000 LINE MINIMIZER BRACKET: DX 0.000246463 0.000219716 DU -59.905 47.7346 DUDX -489800 2551.31 428913 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 1776.0512 4003.6985 4714.5435 1160.4212 -42.3779 647.1568 0.0000 361427.3270 0.0000 373686.8202 0.0000 373686.8202 373686.8202 0.0000 LINE MINIMIZER BRACKET: DX 2.46463e-05 0.000219716 DU -0.539019 47.7346 DUDX -46323.9 2551.31 428913 PRESSURE: 350 0 0 0 0 0 0 0 0 0 GPRESSURE: 350 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 350 1777.7440 4004.2658 4718.4099 1159.9494 -42.3767 648.8379 0.0000 361419.4503 0.0000 373686.2806 0.0000 373686.2806 373686.2806 0.0000 LINE MINIMIZER BRACKET: DX 2.21816e-05 2.46463e-06 DU -0.539567 0.000547562 DUDX -46323.9 -2330.5 2551.31 LINE MINIMIZER REDUCING GRADIENT FROM 581121 TO 581.121 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 1778.0270 4016.6266 4749.5715 1171.2802 -42.2786 699.9237 0.0000 361269.8206 0.0000 373642.9710 0.0000 373642.9710 373642.9710 0.0000 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 1826.7417 4066.7957 4937.9287 1195.3812 -42.1799 766.0697 0.0000 361120.7424 0.0000 373871.4795 0.0000 373871.4795 373871.4795 0.0000 LINE MINIMIZER BRACKET: DX 0.000332559 0.000332559 DU -43.3096 228.508 DUDX -581121 298896 1.06052e+06 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 1772.3836 4008.1061 4718.6041 1165.8356 -42.3128 680.5360 0.0000 361321.8681 0.0000 373625.0206 0.0000 373625.0206 373625.0206 0.0000 LINE MINIMIZER BRACKET: DX 0.000216742 0.000115817 DU -61.26 17.9504 DUDX -581121 8605.08 298896 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 1771.9831 4007.0159 4715.0527 1164.9916 -42.3192 677.1018 0.0000 361331.6161 0.0000 373625.4419 0.0000 373625.4419 373625.4419 0.0000 LINE MINIMIZER BRACKET: DX 2.16742e-05 0.000115817 DU -0.421248 17.9504 DUDX -47574.3 8605.08 298896 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 1772.3086 4007.9286 4718.0116 1165.7025 -42.3138 680.0051 0.0000 361323.3639 0.0000 373625.0065 0.0000 373625.0065 373625.0065 0.0000 LINE MINIMIZER BRACKET: DX 1.83485e-05 3.32568e-06 DU -0.435386 0.0141375 DUDX -47574.3 29.9084 8605.08 LINE MINIMIZER REDUCING GRADIENT FROM 623359 TO 623.359 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 1759.5616 4037.4607 4744.6539 1170.9652 -42.2109 727.6693 0.0000 361175.2166 0.0000 373573.3163 0.0000 373573.3163 373573.3163 0.0000 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 1788.3965 4103.1843 4934.8222 1193.1257 -42.1053 788.6398 0.0000 361027.5341 0.0000 373793.5974 0.0000 373793.5974 373793.5974 0.0000 LINE MINIMIZER BRACKET: DX 0.000291273 0.000291273 DU -51.6902 220.281 DUDX -623359 282290 1.24081e+06 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 1759.1058 4024.5389 4719.5501 1167.6176 -42.2428 711.7096 0.0000 361220.6490 0.0000 373560.9282 0.0000 373560.9282 373560.9282 0.0000 LINE MINIMIZER BRACKET: DX 0.000201852 8.94214e-05 DU -64.0783 12.3882 DUDX -623359 -4456.64 282290 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 1758.9762 4025.6774 4721.3648 1167.8819 -42.2396 713.2511 0.0000 361216.1037 0.0000 373561.0154 0.0000 373561.0154 373561.0154 0.0000 LINE MINIMIZER BRACKET: DX 0.000201852 8.94214e-06 DU -64.0783 0.087186 DUDX -623359 -4456.64 23987.9 PRESSURE: 360 0 0 0 0 0 0 0 0 0 GPRESSURE: 360 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 360 1759.0829 4024.7152 4719.8246 1167.6580 -42.2423 711.9506 0.0000 361219.9360 0.0000 373560.9250 0.0000 373560.9250 373560.9250 0.0000 LINE MINIMIZER BRACKET: DX 1.40258e-06 7.53956e-06 DU -0.0032025 0.0903885 DUDX -4456.64 0.835226 23987.9 LINE MINIMIZER REDUCING GRADIENT FROM 447504 TO 447.504 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 1757.5846 4052.7009 4761.2703 1167.9898 -42.1515 757.2503 0.0000 361087.4182 0.0000 373542.0626 0.0000 373542.0626 373542.0626 0.0000 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 1795.9652 4106.5233 5003.7012 1187.1583 -42.0583 812.3627 0.0000 360955.2138 0.0000 373818.8662 0.0000 373818.8662 373818.8662 0.0000 LINE MINIMIZER BRACKET: DX 0.000341657 0.000341657 DU -18.8624 276.804 DUDX -447504 359470 1.27729e+06 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 1753.3963 4037.3630 4720.8015 1165.6385 -42.1911 736.4528 0.0000 361144.8183 0.0000 373516.2793 0.0000 373516.2793 373516.2793 0.0000 LINE MINIMIZER BRACKET: DX 0.000193572 0.000148085 DU -44.6457 25.7834 DUDX -447504 -7142.66 359470 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 1753.4809 4038.6772 4723.2196 1165.7180 -42.1872 738.4515 0.0000 361139.0759 0.0000 373516.4359 0.0000 373516.4359 373516.4359 0.0000 LINE MINIMIZER BRACKET: DX 0.000193572 1.48085e-05 DU -44.6457 0.156621 DUDX -447504 -7142.66 28316.8 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 1753.4074 4037.6239 4721.2608 1165.6518 -42.1904 736.8542 0.0000 361143.6602 0.0000 373516.2679 0.0000 373516.2679 373516.2679 0.0000 LINE MINIMIZER BRACKET: DX 2.98471e-06 1.18238e-05 DU -0.0113441 0.167965 DUDX -7142.66 -18.6239 28316.8 LINE MINIMIZER REDUCING GRADIENT FROM 496079 TO 496.079 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 1760.2116 4053.1687 4756.4468 1180.7956 -42.0959 788.1693 0.0000 361014.1419 0.0000 373510.8380 0.0000 373510.8380 373510.8380 0.0000 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 1803.6605 4088.4300 4956.9602 1205.6910 -42.0008 850.3576 0.0000 360884.9124 0.0000 373748.0112 0.0000 373748.0112 373748.0112 0.0000 LINE MINIMIZER BRACKET: DX 0.000283752 0.000283752 DU -5.42997 237.173 DUDX -496079 439439 1.19403e+06 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 1752.4062 4043.3098 4716.0651 1172.1129 -42.1413 762.3357 0.0000 361076.1641 0.0000 373480.2526 0.0000 373480.2526 373480.2526 0.0000 LINE MINIMIZER BRACKET: DX 0.000147797 0.000135956 DU -36.0153 30.5853 DUDX -496079 5153.99 439439 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 1752.0624 4042.5058 4714.2158 1171.3213 -42.1462 759.6687 0.0000 361082.9103 0.0000 373480.5380 0.0000 373480.5380 373480.5380 0.0000 LINE MINIMIZER BRACKET: DX 1.47797e-05 0.000135956 DU -0.285381 30.5853 DUDX -43852.5 5153.99 439439 PRESSURE: 370 0 0 0 0 0 0 0 0 0 GPRESSURE: 370 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 370 1752.3654 4043.2227 4715.8461 1172.0281 -42.1418 762.0535 0.0000 361076.8746 0.0000 373480.2485 0.0000 373480.2485 373480.2485 0.0000 LINE MINIMIZER BRACKET: DX 1.32227e-05 1.55693e-06 DU -0.2895 0.00411959 DUDX -43852.5 8.46715 5153.99 LINE MINIMIZER REDUCING GRADIENT FROM 405600 TO 405.6 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 1765.7697 4050.5150 4735.3004 1174.0762 -42.0740 802.7920 0.0000 360942.7250 0.0000 373429.1043 0.0000 373429.1043 373429.1043 0.0000 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 1814.6112 4081.0739 4844.8187 1185.3476 -42.0048 849.1840 0.0000 360808.7984 0.0000 373541.8290 0.0000 373541.8290 373541.8290 0.0000 LINE MINIMIZER BRACKET: DX 0.000338573 0.000338573 DU -51.1442 112.725 DUDX -405600 97082.5 563461 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 1760.3424 4047.2654 4724.0405 1172.9321 -42.0873 794.3797 0.0000 360968.9509 0.0000 373425.8237 0.0000 373425.8237 373425.8237 0.0000 LINE MINIMIZER BRACKET: DX 0.000272341 6.62316e-05 DU -54.4248 3.28061 DUDX -405600 1759.13 97082.5 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 1758.5051 4046.1873 4720.4301 1172.5648 -42.0928 790.9833 0.0000 360979.7377 0.0000 373426.3154 0.0000 373426.3154 373426.3154 0.0000 LINE MINIMIZER BRACKET: DX 2.72341e-05 6.62316e-05 DU -0.491653 3.28061 DUDX -37859.1 1759.13 97082.5 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 1760.1483 4047.1509 4723.6525 1172.8926 -42.0879 794.0385 0.0000 360970.0287 0.0000 373425.8236 0.0000 373425.8236 373425.8236 0.0000 LINE MINIMIZER BRACKET: DX 2.45107e-05 2.72341e-06 DU -0.491773 0.0001206 DUDX -37859.1 -2191.74 1759.13 LINE MINIMIZER REDUCING GRADIENT FROM 430184 TO 430.184 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 1778.7648 4061.2778 4724.6578 1173.2992 -42.0232 835.0142 0.0000 360828.9669 0.0000 373359.9576 0.0000 373359.9576 373359.9576 0.0000 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 1821.9448 4097.4718 4800.2275 1180.5963 -41.9569 885.2510 0.0000 360688.1629 0.0000 373431.6973 0.0000 373431.6973 373431.6973 0.0000 LINE MINIMIZER BRACKET: DX 0.000320927 0.000320927 DU -65.866 71.7397 DUDX -430184 13567.7 429655 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 1775.7790 4058.8704 4721.0777 1172.9395 -42.0297 830.5110 0.0000 360843.0627 0.0000 373360.2105 0.0000 373360.2105 373360.2105 0.0000 LINE MINIMIZER BRACKET: DX 3.20927e-05 0.000320927 DU -0.252904 71.7397 DUDX -29320 13567.7 429655 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 1777.7939 4060.4925 4723.4448 1173.1780 -42.0252 833.5799 0.0000 360833.4253 0.0000 373359.8892 0.0000 373359.8892 373359.8892 0.0000 LINE MINIMIZER BRACKET: DX 2.19421e-05 1.01506e-05 DU -0.321388 0.0684841 DUDX -29320 30.0209 13567.7 LINE MINIMIZER REDUCING GRADIENT FROM 667769 TO 667.769 PRESSURE: 380 0 0 0 0 0 0 0 0 0 GPRESSURE: 380 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 380 1785.3702 4085.3370 4734.1870 1178.3196 -41.9885 869.1459 0.0000 360692.5499 0.0000 373302.9211 0.0000 373302.9211 373302.9211 0.0000 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 1814.0332 4126.9684 4833.8429 1189.8181 -41.9504 911.6004 0.0000 360551.9403 0.0000 373386.2528 0.0000 373386.2528 373386.2528 0.0000 LINE MINIMIZER BRACKET: DX 0.000206943 0.000206943 DU -56.968 83.3317 DUDX -667769 86259.1 700338 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 1783.3860 4081.5031 4727.6636 1177.3482 -41.9930 864.5403 0.0000 360709.3421 0.0000 373301.7902 0.0000 373301.7902 373301.7902 0.0000 LINE MINIMIZER BRACKET: DX 0.000182256 2.46869e-05 DU -58.0989 1.13091 DUDX -667769 5084.93 86259.1 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 1782.1121 4078.8255 4723.6773 1176.6897 -41.9962 861.2029 0.0000 360721.7403 0.0000 373302.2515 0.0000 373302.2515 373302.2515 0.0000 LINE MINIMIZER BRACKET: DX 1.82256e-05 2.46869e-05 DU -0.461311 1.13091 DUDX -56004.6 5084.93 86259.1 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 1783.2513 4081.2295 4727.2329 1177.2800 -41.9933 864.2041 0.0000 360710.5812 0.0000 373301.7857 0.0000 373301.7857 373301.7857 0.0000 LINE MINIMIZER BRACKET: DX 1.64031e-05 1.82256e-06 DU -0.465834 0.004523 DUDX -56004.6 -979.511 5084.93 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 1783.2703 4081.2681 4727.2934 1177.2897 -41.9932 864.2517 0.0000 360710.4055 0.0000 373301.7854 0.0000 373301.7854 373301.7854 0.0000 LINE MINIMIZER BRACKET: DX 2.57892e-07 1.56467e-06 DU -0.00032893 0.00485193 DUDX -979.511 -120.794 5084.93 LINE MINIMIZER REDUCING GRADIENT FROM 587798 TO 587.798 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 1784.9881 4110.2895 4738.6883 1178.8146 -41.9715 886.1098 0.0000 360578.8775 0.0000 373235.7963 0.0000 373235.7963 373235.7963 0.0000 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 1805.0027 4151.5102 4824.1832 1188.0922 -41.9482 912.9132 0.0000 360447.5606 0.0000 373287.3139 0.0000 373287.3139 373287.3139 0.0000 LINE MINIMIZER BRACKET: DX 0.000213015 0.000213015 DU -65.9891 51.5176 DUDX -587798 -32737.4 514824 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 1786.1223 4113.8663 4743.9607 1179.4025 -41.9692 888.5679 0.0000 360565.7349 0.0000 373235.6854 0.0000 373235.6854 373235.6854 0.0000 LINE MINIMIZER BRACKET: DX 2.13015e-05 0.000191714 DU -0.110866 51.6285 DUDX -32737.4 22427.5 514824 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 1785.6399 4112.4000 4741.7317 1179.1546 -41.9701 887.5644 0.0000 360571.0686 0.0000 373235.5891 0.0000 373235.5891 373235.5891 0.0000 LINE MINIMIZER BRACKET: DX 1.26569e-05 8.64466e-06 DU -0.207189 0.0963235 DUDX -32737.4 49.7146 22427.5 LINE MINIMIZER REDUCING GRADIENT FROM 582460 TO 582.46 PRESSURE: 390 0 0 0 0 0 0 0 0 0 GPRESSURE: 390 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 390 1783.5832 4142.7689 4734.9255 1182.4190 -41.8990 910.0701 0.0000 360446.6770 0.0000 373158.5446 0.0000 373158.5446 373158.5446 0.0000 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 1803.1453 4180.5484 4768.3605 1190.3927 -41.8263 936.3393 0.0000 360322.4532 0.0000 373159.4130 0.0000 373159.4130 373159.4130 0.0000 LINE MINIMIZER BRACKET: DX 0.000196943 0.000196943 DU -77.0445 0.868348 DUDX -582460 -196565 208321 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 1790.2880 4160.3243 4746.1852 1185.7264 -41.8636 922.4399 0.0000 360385.9053 0.0000 373149.0056 0.0000 373149.0056 373149.0056 0.0000 LINE MINIMIZER BRACKET: DX 9.63113e-05 0.000100632 DU -9.53904 10.4074 DUDX -196565 -765.604 208321 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 1791.2995 4162.2604 4747.9221 1186.1373 -41.8599 923.7848 0.0000 360379.5579 0.0000 373149.1020 0.0000 373149.1020 373149.1020 0.0000 LINE MINIMIZER BRACKET: DX 9.63113e-05 1.00632e-05 DU -9.53904 0.0963931 DUDX -196565 -765.604 19944.6 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 1790.3865 4160.5171 4746.3541 1185.7670 -41.8633 922.5740 0.0000 360385.2707 0.0000 373149.0060 0.0000 373149.0060 373149.0060 0.0000 LINE MINIMIZER BRACKET: DX 9.63113e-05 1.00632e-06 DU -9.53904 0.000428932 DUDX -196565 -765.604 1303.4 LINE MINIMIZER REDUCING GRADIENT FROM 726967 TO 726.967 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 1804.0329 4187.1339 4739.0502 1190.6123 -41.7937 946.7471 0.0000 360254.5287 0.0000 373080.3114 0.0000 373080.3114 373080.3114 0.0000 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 1839.2873 4218.7737 4793.9739 1200.1225 -41.7224 974.9217 0.0000 360123.9659 0.0000 373109.3226 0.0000 373109.3226 373109.3226 0.0000 LINE MINIMIZER BRACKET: DX 0.000161645 0.000161645 DU -68.6946 29.0112 DUDX -726967 -122375 479312 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 1809.3939 4193.1410 4745.2185 1192.1631 -41.7794 952.1262 0.0000 360228.0477 0.0000 373078.3110 0.0000 373078.3110 373078.3110 0.0000 LINE MINIMIZER BRACKET: DX 3.27668e-05 0.000128879 DU -2.00039 31.0116 DUDX -122375 308.482 479312 LINE MINIMIZER REDUCING GRADIENT FROM 804744 TO 804.744 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 1823.9855 4208.3980 4747.0361 1195.7068 -41.7490 977.4916 0.0000 360081.7584 0.0000 372992.6273 0.0000 372992.6273 372992.6273 0.0000 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 1855.3872 4229.5630 4804.5464 1204.5672 -41.7168 1006.3682 0.0000 359935.6533 0.0000 372994.3684 0.0000 372994.3684 372994.3684 0.0000 LDB: ============= START OF LOAD BALANCING ============== 13.7495 LDB: ============== END OF LOAD BALANCING =============== 13.7495 LDB: =============== DONE WITH MIGRATION ================ 13.7496 LINE MINIMIZER BRACKET: DX 0.00016067 0.00016067 DU -85.6837 1.74112 DUDX -804744 -260842 281774 PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0339205 s/step 0.392599 days/ns 92.5273 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 1836.8538 4217.8242 4767.8299 1199.3136 -41.7338 990.9000 0.0000 360011.5963 0.0000 372982.5840 0.0000 372982.5840 372982.5840 0.0000 LINE MINIMIZER BRACKET: DX 7.71306e-05 8.35393e-05 DU -10.0433 11.7844 DUDX -260842 198.264 281774 LINE MINIMIZER REDUCING GRADIENT FROM 1.22098e+06 TO 1220.98 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 1852.6234 4219.1235 4755.4239 1203.9157 -41.7131 1026.6431 0.0000 359843.8502 0.0000 372859.8668 0.0000 372859.8668 372859.8668 0.0000 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 1883.8441 4227.6687 4761.1036 1210.3158 -41.6905 1066.4433 0.0000 359676.3183 0.0000 372784.0034 0.0000 372784.0034 372784.0034 0.0000 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 1931.2894 4243.3954 4783.3189 1218.3828 -41.6663 1111.1225 0.0000 359509.0096 0.0000 372754.8522 0.0000 372754.8522 372754.8522 0.0000 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 1995.8220 4266.2356 4820.7229 1228.0185 -41.6406 1162.2093 0.0000 359341.9437 0.0000 372773.3114 0.0000 372773.3114 372773.3114 0.0000 LINE MINIMIZER BRACKET: DX 0.000121021 0.000121021 DU -29.1513 18.4593 DUDX -434200 -46408.2 354965 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 1937.9191 4245.6943 4786.9215 1219.4275 -41.6634 1116.7114 0.0000 359489.5101 0.0000 372754.5205 0.0000 372754.5205 372754.5205 0.0000 LINE MINIMIZER BRACKET: DX 1.4116e-05 0.000106905 DU -0.331694 18.7909 DUDX -46408.2 -561.732 354965 LINE MINIMIZER REDUCING GRADIENT FROM 1.48925e+06 TO 1489.25 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 1962.1348 4259.6459 4780.4455 1217.9172 -41.6232 1163.4173 0.0000 359278.5204 0.0000 372620.4578 0.0000 372620.4578 372620.4578 0.0000 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 1999.7275 4281.8677 4833.7265 1220.8928 -41.5809 1218.7119 0.0000 359067.9050 0.0000 372581.2506 0.0000 372581.2506 372581.2506 0.0000 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 2051.1129 4312.3344 4939.9190 1228.0719 -41.5370 1284.8162 0.0000 358857.7007 0.0000 372632.4181 0.0000 372632.4181 372632.4181 0.0000 LINE MINIMIZER BRACKET: DX 0.000123678 0.000123678 DU -39.2073 51.1675 DUDX -692355 53047.7 770897 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 1995.3556 4279.2740 4825.9091 1220.4020 -41.5852 1212.7424 0.0000 359088.9487 0.0000 372581.0466 0.0000 372581.0466 372581.0466 0.0000 LINE MINIMIZER BRACKET: DX 0.00011131 1.23678e-05 DU -39.4112 0.203979 DUDX -692355 -20093.2 53047.7 PRESSURE: 410 0 0 0 0 0 0 0 0 0 GPRESSURE: 410 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 410 1996.5425 4279.9780 4828.0026 1220.5326 -41.5840 1214.3712 0.0000 359083.1696 0.0000 372581.0125 0.0000 372581.0125 372581.0125 0.0000 LINE MINIMIZER BRACKET: DX 3.39624e-06 8.97159e-06 DU -0.0340548 0.238034 DUDX -20093.2 21.215 53047.7 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.81384e+06 TO 1813.84 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 1929.2567 4264.3708 4798.4232 1221.6938 -41.6205 1185.6073 0.0000 359078.9824 0.0000 372436.7137 0.0000 372436.7137 372436.7137 0.0000 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 1896.8333 4259.7709 5109.7584 1244.6818 -41.6545 1169.6017 0.0000 359074.9903 0.0000 372713.9820 0.0000 372713.9820 372713.9820 0.0000 LINE MINIMIZER BRACKET: DX 0.000190543 0.000190543 DU -144.299 277.268 DUDX -1.81384e+06 336060 2.56223e+06 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 1937.3164 4266.0788 4781.3927 1220.1404 -41.6151 1189.0864 0.0000 359079.6127 0.0000 372432.0124 0.0000 372432.0124 372432.0124 0.0000 LINE MINIMIZER BRACKET: DX 0.00016126 2.92831e-05 DU -149 4.7013 DUDX -1.81384e+06 -14090.6 336060 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 1936.4735 4265.8965 4782.7207 1220.2726 -41.6156 1188.7248 0.0000 359079.5495 0.0000 372432.0220 0.0000 372432.0220 372432.0220 0.0000 LINE MINIMIZER BRACKET: DX 0.00016126 2.92831e-06 DU -149 0.00959352 DUDX -1.81384e+06 -14090.6 20576.7 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 1936.9735 4266.0045 4781.9215 1220.1934 -41.6153 1188.9393 0.0000 359079.5876 0.0000 372432.0045 0.0000 372432.0045 372432.0045 0.0000 LINE MINIMIZER BRACKET: DX 1.18795e-06 1.74036e-06 DU -0.00782832 0.0174218 DUDX -14090.6 -40.1341 20576.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.07492e+06 TO 1074.92 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 1862.9358 4245.9107 4762.6148 1212.5185 -41.6292 1171.6142 0.0000 359072.7850 0.0000 372286.7499 0.0000 372286.7499 372286.7499 0.0000 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 1835.5582 4237.9241 4775.0869 1207.8219 -41.6412 1160.6195 0.0000 359066.0770 0.0000 372241.4465 0.0000 372241.4465 372241.4465 0.0000 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 1853.6530 4242.1782 4822.1677 1206.2944 -41.6522 1154.2772 0.0000 359059.4642 0.0000 372296.3824 0.0000 372296.3824 372296.3824 0.0000 LINE MINIMIZER BRACKET: DX 0.000182142 0.000182142 DU -45.3034 54.936 DUDX -522361 25324.2 579595 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 1836.2270 4238.1742 4772.3345 1208.1526 -41.6401 1161.4939 0.0000 359066.7431 0.0000 372241.4851 0.0000 372241.4851 372241.4851 0.0000 LINE MINIMIZER BRACKET: DX 1.82142e-05 0.000182142 DU -0.0386062 54.936 DUDX -29611.9 25324.2 579595 PRESSURE: 420 0 0 0 0 0 0 0 0 0 GPRESSURE: 420 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 420 1835.8102 4238.0243 4773.7743 1207.9706 -41.6407 1161.0172 0.0000 359066.3851 0.0000 372241.3409 0.0000 372241.3409 372241.3409 0.0000 LINE MINIMIZER BRACKET: DX 9.81045e-06 8.40371e-06 DU -0.144225 0.105618 DUDX -29611.9 -29.8295 25324.2 LINE MINIMIZER REDUCING GRADIENT FROM 623934 TO 623.934 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 1814.9080 4210.0204 4767.2719 1198.9801 -41.6848 1155.5470 0.0000 359055.3788 0.0000 372160.4217 0.0000 372160.4217 372160.4217 0.0000 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 1822.3251 4195.3548 4863.5646 1199.8825 -41.7281 1156.9146 0.0000 359044.5401 0.0000 372240.8536 0.0000 372240.8536 372240.8536 0.0000 LINE MINIMIZER BRACKET: DX 0.000261032 0.000261032 DU -80.9192 80.4319 DUDX -623934 2228.9 610209 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 1815.6968 4212.2288 4763.2394 1199.4372 -41.6804 1155.7792 0.0000 359056.4722 0.0000 372161.1731 0.0000 372161.1731 372161.1731 0.0000 LINE MINIMIZER BRACKET: DX 2.61032e-05 0.000261032 DU -0.751449 80.4319 DUDX -59818 2228.9 610209 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 1814.9741 4210.2353 4766.8222 1199.0214 -41.6843 1155.5672 0.0000 359055.4876 0.0000 372160.4235 0.0000 372160.4235 372160.4235 0.0000 LINE MINIMIZER BRACKET: DX 2.61032e-06 0.000261032 DU -0.0018277 80.4319 DUDX -3967.69 2228.9 610209 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 1814.9329 4210.1020 4767.0996 1198.9957 -41.6846 1155.5546 0.0000 359055.4201 0.0000 372160.4203 0.0000 372160.4203 372160.4203 0.0000 LINE MINIMIZER BRACKET: DX 1.61715e-06 9.93169e-07 DU -0.00317291 0.00134521 DUDX -3967.69 -128.548 2228.9 LINE MINIMIZER REDUCING GRADIENT FROM 465835 TO 465.835 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 1800.2504 4182.9661 4769.0269 1194.8424 -41.7365 1148.8274 0.0000 359037.3061 0.0000 372091.4828 0.0000 372091.4828 372091.4828 0.0000 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 1825.4309 4177.7085 4891.6354 1201.7413 -41.7895 1150.7518 0.0000 359019.4412 0.0000 372224.9195 0.0000 372224.9195 372224.9195 0.0000 LINE MINIMIZER BRACKET: DX 0.000353028 0.000353028 DU -68.9375 133.437 DUDX -465835 81854.7 690101 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 1799.8556 4185.5919 4761.6384 1194.7899 -41.7288 1149.2801 0.0000 359039.9647 0.0000 372089.3918 0.0000 372089.3918 372089.3918 0.0000 LINE MINIMIZER BRACKET: DX 0.000300891 5.21362e-05 DU -71.0285 2.091 DUDX -465835 -1508.42 81854.7 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 1799.8558 4185.3078 4762.2621 1194.7845 -41.7296 1149.2264 0.0000 359039.6982 0.0000 372089.4052 0.0000 372089.4052 372089.4052 0.0000 LINE MINIMIZER BRACKET: DX 0.000300891 5.21362e-06 DU -71.0285 0.0134356 DUDX -465835 -1508.42 6783.2 PRESSURE: 430 0 0 0 0 0 0 0 0 0 GPRESSURE: 430 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 430 1799.8550 4185.5391 4761.7516 1194.7887 -41.7289 1149.2700 0.0000 359039.9162 0.0000 372089.3918 0.0000 372089.3918 372089.3918 0.0000 LINE MINIMIZER BRACKET: DX 9.62483e-07 4.25114e-06 DU -3.77037e-05 0.0134733 DUDX -1508.42 21.6236 6783.2 LINE MINIMIZER REDUCING GRADIENT FROM 428778 TO 428.778 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 1804.6634 4159.6529 4769.1021 1193.0715 -41.7556 1147.0493 0.0000 359015.4572 0.0000 372047.2410 0.0000 372047.2410 372047.2410 0.0000 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 1851.1539 4159.0782 4917.3508 1203.3163 -41.7825 1152.8180 0.0000 358991.2496 0.0000 372233.1844 0.0000 372233.1844 372233.1844 0.0000 LINE MINIMIZER BRACKET: DX 0.000356587 0.000356587 DU -42.1508 185.943 DUDX -428778 193436 875263 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 1798.5962 4164.9993 4752.4410 1192.3678 -41.7473 1146.8595 0.0000 359023.0218 0.0000 372036.5382 0.0000 372036.5382 372036.5382 0.0000 LINE MINIMIZER BRACKET: DX 0.00024592 0.000110666 DU -52.8535 10.7028 DUDX -428778 84.715 193436 LINE MINIMIZER REDUCING GRADIENT FROM 340312 TO 340.312 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 1810.0606 4150.7358 4818.8818 1184.2563 -41.7645 1137.8345 0.0000 358983.8339 0.0000 372043.8384 0.0000 372043.8384 372043.8384 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000523867 DU 0 7.30015 DUDX -340312 -340312 391156 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 1798.0602 4152.9367 4752.2901 1185.6192 -41.7556 1141.0241 0.0000 359004.1422 0.0000 371992.3170 0.0000 371992.3170 371992.3170 0.0000 LINE MINIMIZER BRACKET: DX 0.00025163 0.000272237 DU -44.2213 51.5214 DUDX -340312 -6349.24 391156 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 1798.6774 4152.2101 4755.6706 1185.1942 -41.7565 1140.5590 0.0000 359002.1061 0.0000 371992.6608 0.0000 371992.6608 371992.6608 0.0000 LINE MINIMIZER BRACKET: DX 0.00025163 2.72237e-05 DU -44.2213 0.343836 DUDX -340312 -6349.24 31666.9 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 1798.1544 4152.8073 4752.8071 1185.5438 -41.7558 1140.9441 0.0000 359003.8024 0.0000 371992.3033 0.0000 371992.3033 371992.3033 0.0000 LINE MINIMIZER BRACKET: DX 4.55365e-06 2.26701e-05 DU -0.0136989 0.357535 DUDX -6349.24 -18.1494 31666.9 LINE MINIMIZER REDUCING GRADIENT FROM 462243 TO 462.243 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 1797.7829 4151.3206 4804.3126 1182.2454 -41.7726 1128.5704 0.0000 358971.0282 0.0000 371993.4873 0.0000 371993.4873 371993.4873 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000270484 DU 0 1.18403 DUDX -462243 -462243 509910 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 1795.3481 4150.1580 4751.6711 1182.7391 -41.7641 1133.7637 0.0000 358987.5370 0.0000 371959.4529 0.0000 371959.4529 371959.4529 0.0000 LINE MINIMIZER BRACKET: DX 0.000133973 0.000136511 DU -32.8504 34.0344 DUDX -462243 -11688.3 509910 PRESSURE: 440 0 0 0 0 0 0 0 0 0 GPRESSURE: 440 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 440 1795.3534 4150.1012 4754.3400 1182.5789 -41.7649 1133.1493 0.0000 358985.8830 0.0000 371959.6410 0.0000 371959.6410 371959.6410 0.0000 LINE MINIMIZER BRACKET: DX 0.000133973 1.36511e-05 DU -32.8504 0.188122 DUDX -462243 -11688.3 39384 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 1795.3446 4150.1416 4752.2342 1182.7002 -41.7643 1133.6209 0.0000 358987.1574 0.0000 371959.4346 0.0000 371959.4346 371959.4346 0.0000 LINE MINIMIZER BRACKET: DX 3.1324e-06 1.05187e-05 DU -0.018352 0.206474 DUDX -11688.3 -33.2963 39384 LINE MINIMIZER REDUCING GRADIENT FROM 494837 TO 494.837 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 1786.3633 4142.4765 4755.8035 1180.7880 -41.7493 1131.1542 0.0000 358947.9361 0.0000 371902.7722 0.0000 371902.7722 371902.7722 0.0000 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 1802.1200 4157.2160 4832.7654 1187.9121 -41.7352 1135.2502 0.0000 358908.9576 0.0000 371982.4862 0.0000 371982.4862 371982.4862 0.0000 LINE MINIMIZER BRACKET: DX 0.000253744 0.000253744 DU -56.6623 79.7139 DUDX -494837 46831.8 579823 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 1786.1432 4142.2375 4752.0956 1180.5816 -41.7508 1131.1120 0.0000 358951.8476 0.0000 371902.2668 0.0000 371902.2668 371902.2668 0.0000 LINE MINIMIZER BRACKET: DX 0.00022837 2.53744e-05 DU -57.1678 0.505424 DUDX -494837 -6976.54 46831.8 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 1786.1578 4142.2559 4752.5349 1180.6033 -41.7506 1131.1138 0.0000 358951.3409 0.0000 371902.2560 0.0000 371902.2560 371902.2560 0.0000 LINE MINIMIZER BRACKET: DX 3.29103e-06 2.20834e-05 DU -0.0108395 0.516263 DUDX -6976.54 6.56351 46831.8 LINE MINIMIZER REDUCING GRADIENT FROM 408251 TO 408.251 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 1788.8097 4142.3693 4764.9794 1182.7693 -41.7021 1136.8240 0.0000 358905.2557 0.0000 371879.3055 0.0000 371879.3055 371879.3055 0.0000 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 1815.2923 4160.6137 4928.3284 1194.9746 -41.6543 1150.4849 0.0000 358859.4570 0.0000 372067.4964 0.0000 372067.4964 372067.4964 0.0000 LINE MINIMIZER BRACKET: DX 0.000304564 0.000304564 DU -22.9505 188.191 DUDX -408251 273675 946627 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 1784.9175 4140.1521 4742.3514 1180.7337 -41.7210 1133.6659 0.0000 358923.2888 0.0000 371863.3883 0.0000 371863.3883 371863.3883 0.0000 LINE MINIMIZER BRACKET: DX 0.000185159 0.000119404 DU -38.8677 15.9172 DUDX -408251 -5302.1 273675 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 1785.1417 4140.2484 4743.5381 1180.8674 -41.7191 1133.9279 0.0000 358921.4829 0.0000 371863.4873 0.0000 371863.4873 371863.4873 0.0000 LINE MINIMIZER BRACKET: DX 0.000185159 1.19404e-05 DU -38.8677 0.0989551 DUDX -408251 -5302.1 22002.3 PRESSURE: 450 0 0 0 0 0 0 0 0 0 GPRESSURE: 450 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 450 1784.9583 4140.1687 4742.5645 1180.7586 -41.7207 1133.7161 0.0000 358922.9367 0.0000 371863.3822 0.0000 371863.3822 371863.3822 0.0000 LINE MINIMIZER BRACKET: DX 2.32935e-06 9.61109e-06 DU -0.00607579 0.105031 DUDX -5302.1 11.8349 22002.3 LINE MINIMIZER REDUCING GRADIENT FROM 481434 TO 481.434 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 1788.3272 4136.5327 4774.4168 1182.9375 -41.6663 1140.5411 0.0000 358874.9972 0.0000 371856.0863 0.0000 371856.0863 371856.0863 0.0000 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 1810.8204 4149.1905 4932.9311 1199.3475 -41.6114 1154.6653 0.0000 358827.3298 0.0000 372032.6732 0.0000 372032.6732 372032.6732 0.0000 LINE MINIMIZER BRACKET: DX 0.000235483 0.000235483 DU -7.29592 176.587 DUDX -481434 389378 1.08255e+06 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 1784.5233 4136.2573 4741.2150 1180.0318 -41.6915 1136.5247 0.0000 358897.1652 0.0000 371834.0257 0.0000 371834.0257 371834.0257 0.0000 LINE MINIMIZER BRACKET: DX 0.000126419 0.000109063 DU -29.3565 22.0606 DUDX -481434 8766.9 389378 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 1784.3370 4136.4461 4739.3232 1179.9030 -41.6945 1136.1559 0.0000 358899.7391 0.0000 371834.2098 0.0000 371834.2098 371834.2098 0.0000 LINE MINIMIZER BRACKET: DX 1.26419e-05 0.000109063 DU -0.184029 22.0606 DUDX -37917.3 8766.9 389378 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 1784.4843 4136.2893 4740.8268 1180.0043 -41.6921 1136.4539 0.0000 358897.6492 0.0000 371834.0157 0.0000 371834.0157 371834.0157 0.0000 LINE MINIMIZER BRACKET: DX 1.0266e-05 2.37591e-06 DU -0.194049 0.0100201 DUDX -37917.3 36.6617 8766.9 LINE MINIMIZER REDUCING GRADIENT FROM 371005 TO 371.005 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 1792.3965 4129.8136 4770.6235 1172.5793 -41.6705 1141.3866 0.0000 358842.5974 0.0000 371807.7265 0.0000 371807.7265 371807.7265 0.0000 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 1824.0011 4139.1794 4903.0897 1172.7051 -41.6494 1154.4279 0.0000 358787.8020 0.0000 371939.5558 0.0000 371939.5558 371939.5558 0.0000 LINE MINIMIZER BRACKET: DX 0.000305603 0.000305603 DU -26.2893 131.829 DUDX -371005 187452 661605 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 1787.0148 4130.2856 4747.5302 1174.2203 -41.6779 1138.8019 0.0000 358861.4353 0.0000 371797.6103 0.0000 371797.6103 371797.6103 0.0000 LINE MINIMIZER BRACKET: DX 0.000200867 0.000104737 DU -36.4054 10.1161 DUDX -371005 4063.88 187452 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 1786.3007 4130.5864 4744.5801 1174.6396 -41.6793 1138.4129 0.0000 358865.0514 0.0000 371797.8920 0.0000 371797.8920 371797.8920 0.0000 LINE MINIMIZER BRACKET: DX 2.00867e-05 0.000104737 DU -0.281636 10.1161 DUDX -32182.4 4063.88 187452 PRESSURE: 460 0 0 0 0 0 0 0 0 0 GPRESSURE: 460 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 460 1786.9295 4130.3161 4747.1744 1174.2657 -41.6780 1138.7565 0.0000 358861.8416 0.0000 371797.6058 0.0000 371797.6058 371797.6058 0.0000 LINE MINIMIZER BRACKET: DX 1.78298e-05 2.25685e-06 DU -0.286172 0.00453617 DUDX -32182.4 6.54388 4063.88 LINE MINIMIZER REDUCING GRADIENT FROM 470062 TO 470.062 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 1798.9419 4116.0213 4755.7868 1175.9153 -41.6594 1156.4659 0.0000 358803.8826 0.0000 371765.3544 0.0000 371765.3544 371765.3544 0.0000 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 1832.1025 4117.6812 4848.8951 1184.5697 -41.6402 1181.5142 0.0000 358746.1453 0.0000 371869.2678 0.0000 371869.2678 371869.2678 0.0000 LINE MINIMIZER BRACKET: DX 0.000226939 0.000226939 DU -32.2514 103.913 DUDX -470062 170181 736944 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 1793.5937 4118.3390 4744.2882 1174.7328 -41.6646 1150.9612 0.0000 358819.6533 0.0000 371759.9037 0.0000 371759.9037 371759.9037 0.0000 LINE MINIMIZER BRACKET: DX 0.000165106 6.18335e-05 DU -37.7021 5.45069 DUDX -470062 5051.39 170181 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 1792.4297 4119.1579 4742.3168 1174.5074 -41.6659 1149.5801 0.0000 358823.8668 0.0000 371760.1928 0.0000 371760.1928 371760.1928 0.0000 LINE MINIMIZER BRACKET: DX 1.65106e-05 6.18335e-05 DU -0.289087 5.45069 DUDX -40185.4 5051.39 170181 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 1793.4579 4118.4265 4744.0439 1174.7057 -41.6647 1150.8048 0.0000 358820.1241 0.0000 371759.8981 0.0000 371759.8981 371759.8981 0.0000 LINE MINIMIZER BRACKET: DX 1.46622e-05 1.84838e-06 DU -0.294657 0.00556996 DUDX -40185.4 11.9514 5051.39 LINE MINIMIZER REDUCING GRADIENT FROM 341851 TO 341.851 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 1792.8351 4118.6149 4746.1611 1174.7150 -41.6695 1162.5954 0.0000 358759.9735 0.0000 371713.2255 0.0000 371713.2255 371713.2255 0.0000 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 1810.9990 4131.5328 4809.4812 1179.7119 -41.6748 1179.1852 0.0000 358699.9849 0.0000 371769.2202 0.0000 371769.2202 371769.2202 0.0000 LINE MINIMIZER BRACKET: DX 0.000286987 0.000286987 DU -46.6727 55.9947 DUDX -341851 16719.9 373172 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 1792.0592 4118.0217 4743.1715 1174.4895 -41.6690 1161.2052 0.0000 358765.9802 0.0000 371713.2584 0.0000 371713.2584 371713.2584 0.0000 LINE MINIMIZER BRACKET: DX 2.86987e-05 0.000286987 DU -0.0329108 55.9947 DUDX -19091.3 16719.9 373172 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 1792.4487 4118.3215 4744.6859 1174.6033 -41.6693 1161.9390 0.0000 358762.7832 0.0000 371713.1122 0.0000 371713.1122 371713.1122 0.0000 LINE MINIMIZER BRACKET: DX 1.52704e-05 1.34283e-05 DU -0.146134 0.113223 DUDX -19091.3 -31.4448 16719.9 LINE MINIMIZER REDUCING GRADIENT FROM 303311 TO 303.311 PRESSURE: 470 0 0 0 0 0 0 0 0 0 GPRESSURE: 470 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 470 1782.6380 4122.9706 4749.9985 1177.6209 -41.6501 1178.9758 0.0000 358697.5709 0.0000 371668.1247 0.0000 371668.1247 371668.1247 0.0000 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 1791.0831 4140.1694 4811.7428 1186.0711 -41.6311 1199.1991 0.0000 358632.4886 0.0000 371719.1230 0.0000 371719.1230 371719.1230 0.0000 LINE MINIMIZER BRACKET: DX 0.000307447 0.000307447 DU -44.9875 50.9982 DUDX -303311 11039.4 319375 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 1782.8062 4121.9402 4746.8802 1177.0751 -41.6520 1177.1307 0.0000 358704.0869 0.0000 371668.2674 0.0000 371668.2674 371668.2674 0.0000 LINE MINIMIZER BRACKET: DX 3.07447e-05 0.000307447 DU -0.142678 50.9982 DUDX -20301.8 11039.4 319375 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 1782.6765 4122.5936 4748.8360 1177.4226 -41.6508 1178.3227 0.0000 358699.8645 0.0000 371668.0650 0.0000 371668.0650 371668.0650 0.0000 LINE MINIMIZER BRACKET: DX 1.9922e-05 1.08227e-05 DU -0.202408 0.0597303 DUDX -20301.8 18.3766 11039.4 LINE MINIMIZER REDUCING GRADIENT FROM 322144 TO 322.144 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 1775.5629 4134.9254 4750.0519 1178.7220 -41.6484 1195.8213 0.0000 358624.0226 0.0000 371617.4576 0.0000 371617.4576 371617.4576 0.0000 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 1788.4576 4160.9651 4802.2021 1184.5819 -41.6461 1216.3291 0.0000 358548.3215 0.0000 371659.2113 0.0000 371659.2113 371659.2113 0.0000 LINE MINIMIZER BRACKET: DX 0.000299332 0.000299332 DU -50.6074 41.7537 DUDX -322144 -14586.3 293979 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 1775.9419 4136.9132 4752.9916 1179.1031 -41.6481 1197.7351 0.0000 358616.4463 0.0000 371617.4831 0.0000 371617.4831 371617.4831 0.0000 LINE MINIMIZER BRACKET: DX 0.000299332 2.99332e-05 DU -50.6074 0.0254498 DUDX -322144 -14586.3 16265.1 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 1775.7170 4135.8475 4751.3774 1178.8964 -41.6482 1196.7217 0.0000 358620.4428 0.0000 371617.3545 0.0000 371617.3545 371617.3545 0.0000 LINE MINIMIZER BRACKET: DX 1.41423e-05 1.57909e-05 DU -0.10309 0.12854 DUDX -14586.3 -4.38571 16265.1 LINE MINIMIZER REDUCING GRADIENT FROM 332775 TO 332.775 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 1779.6927 4147.8360 4759.7154 1181.5805 -41.6412 1219.6100 0.0000 358521.7895 0.0000 371568.5829 0.0000 371568.5829 371568.5829 0.0000 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 1806.7437 4176.0001 4840.4461 1191.5350 -41.6335 1247.4820 0.0000 358423.3363 0.0000 371643.9097 0.0000 371643.9097 371643.9097 0.0000 LINE MINIMIZER BRACKET: DX 0.000336739 0.000336739 DU -48.7717 75.3268 DUDX -332775 42568.8 402594 PRESSURE: 480 0 0 0 0 0 0 0 0 0 GPRESSURE: 480 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 480 1778.1015 4145.6565 4754.9913 1180.9052 -41.6420 1216.7614 0.0000 358532.9847 0.0000 371567.7585 0.0000 371567.7585 371567.7585 0.0000 LINE MINIMIZER BRACKET: DX 0.000298494 3.82451e-05 DU -49.5961 0.824392 DUDX -332775 513.134 42568.8 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 1777.0652 4144.1005 4751.9629 1180.4435 -41.6427 1214.5826 0.0000 358541.7233 0.0000 371568.2354 0.0000 371568.2354 371568.2354 0.0000 LINE MINIMIZER BRACKET: DX 2.98494e-05 3.82451e-05 DU -0.476927 0.824392 DUDX -32533.3 513.134 42568.8 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 1777.9897 4145.4951 4754.6624 1180.8564 -41.6421 1216.5417 0.0000 358533.8582 0.0000 371567.7615 0.0000 371567.7615 371567.7615 0.0000 LINE MINIMIZER BRACKET: DX 2.98494e-06 3.82451e-05 DU -0.00302506 0.824392 DUDX -2782.79 513.134 42568.8 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 1778.0826 4145.6293 4754.9356 1180.8969 -41.6420 1216.7244 0.0000 358533.1312 0.0000 371567.7579 0.0000 371567.7579 371567.7579 0.0000 LINE MINIMIZER BRACKET: DX 2.48327e-06 5.0167e-07 DU -0.0035732 0.000548147 DUDX -2782.79 -40.6656 513.134 LINE MINIMIZER REDUCING GRADIENT FROM 354929 TO 354.929 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 1799.3946 4168.0049 4779.3259 1183.8130 -41.6102 1245.8832 0.0000 358391.6023 0.0000 371526.4138 0.0000 371526.4138 371526.4138 0.0000 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 1861.5931 4214.4769 4915.6249 1196.8820 -41.5747 1286.8212 0.0000 358250.4672 0.0000 371684.2905 0.0000 371684.2905 371684.2905 0.0000 LINE MINIMIZER BRACKET: DX 0.000411972 0.000411972 DU -41.3441 157.877 DUDX -354929 148897 612209 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 1788.8655 4158.8077 4759.4070 1181.8375 -41.6201 1235.9342 0.0000 358433.8344 0.0000 371517.0661 0.0000 371517.0661 371517.0661 0.0000 LINE MINIMIZER BRACKET: DX 0.000288922 0.00012305 DU -50.6919 9.34774 DUDX -354929 2198.18 148897 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 1786.9138 4156.9593 4756.2452 1181.5075 -41.6224 1233.7502 0.0000 358443.7560 0.0000 371517.5096 0.0000 371517.5096 371517.5096 0.0000 LINE MINIMIZER BRACKET: DX 2.88922e-05 0.00012305 DU -0.443531 9.34774 DUDX -32909.6 2198.18 148897 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 1788.6615 4158.6175 4759.0644 1181.8022 -41.6204 1235.7132 0.0000 358434.8268 0.0000 371517.0652 0.0000 371517.0652 371517.0652 0.0000 LINE MINIMIZER BRACKET: DX 2.6003e-05 2.88922e-06 DU -0.444444 0.000913415 DUDX -32909.6 -1303.49 2198.18 LINE MINIMIZER REDUCING GRADIENT FROM 371990 TO 371.99 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 1819.3915 4175.6867 4783.1535 1192.9335 -41.5945 1286.9559 0.0000 358260.0328 0.0000 371476.5595 0.0000 371476.5595 371476.5595 0.0000 PRESSURE: 490 0 0 0 0 0 0 0 0 0 GPRESSURE: 490 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 490 1899.5865 4220.8712 4932.9059 1215.6571 -41.5629 1353.3060 0.0000 358085.7633 0.0000 371666.5270 0.0000 371666.5270 371666.5270 0.0000 LINE MINIMIZER BRACKET: DX 0.000445492 0.000445492 DU -40.5057 189.968 DUDX -371990 176431 670724 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 1803.8083 4166.9588 4760.0475 1187.9107 -41.6036 1268.4339 0.0000 358317.6517 0.0000 371463.2072 0.0000 371463.2072 371463.2072 0.0000 LINE MINIMIZER BRACKET: DX 0.000298499 0.000146993 DU -53.858 13.3523 DUDX -371990 4147.24 176431 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 1801.2991 4165.5598 4757.0874 1187.0488 -41.6054 1264.8685 0.0000 358329.3602 0.0000 371463.6184 0.0000 371463.6184 371463.6184 0.0000 LINE MINIMIZER BRACKET: DX 2.98499e-05 0.000146993 DU -0.411197 13.3523 DUDX -31698.8 4147.24 176431 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 1803.5067 4166.7905 4759.6743 1187.8082 -41.6038 1268.0180 0.0000 358319.0066 0.0000 371463.2005 0.0000 371463.2005 371463.2005 0.0000 LINE MINIMIZER BRACKET: DX 2.63963e-05 3.45357e-06 DU -0.41793 0.00673303 DUDX -31698.8 16.4938 4147.24 LINE MINIMIZER REDUCING GRADIENT FROM 428394 TO 428.394 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 1831.0093 4206.9843 4803.3037 1190.5082 -41.6236 1316.5870 0.0000 358116.0119 0.0000 371422.7808 0.0000 371422.7808 371422.7808 0.0000 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 1905.6123 4273.0992 5010.5077 1206.9939 -41.6385 1382.8760 0.0000 357913.7116 0.0000 371651.1623 0.0000 371651.1623 371651.1623 0.0000 LINE MINIMIZER BRACKET: DX 0.000418482 0.000418482 DU -40.4197 228.382 DUDX -428394 233235 848839 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 1815.8738 4189.8316 4768.1449 1187.9387 -41.6172 1297.4804 0.0000 358187.7114 0.0000 371405.3635 0.0000 371405.3635 371405.3635 0.0000 LINE MINIMIZER BRACKET: DX 0.000270516 0.000147966 DU -57.837 17.4173 DUDX -428394 1064.81 233235 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 1813.7443 4187.0445 4764.0371 1187.6583 -41.6160 1294.2188 0.0000 358200.8297 0.0000 371405.9167 0.0000 371405.9167 371405.9167 0.0000 LINE MINIMIZER BRACKET: DX 2.70516e-05 0.000147966 DU -0.553181 17.4173 DUDX -41908.2 1064.81 233235 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 1815.6519 4189.5481 4767.7015 1187.9080 -41.6171 1297.1510 0.0000 358189.0238 0.0000 371405.3673 0.0000 371405.3673 371405.3673 0.0000 LINE MINIMIZER BRACKET: DX 2.70516e-06 0.000147966 DU -0.00378577 17.4173 DUDX -3231.13 1064.81 233235 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 1815.8257 4189.7703 4768.0485 1187.9320 -41.6172 1297.4092 0.0000 358187.9945 0.0000 371405.3629 0.0000 371405.3629 371405.3629 0.0000 LINE MINIMIZER BRACKET: DX 2.12071e-06 5.84449e-07 DU -0.0044022 0.000616429 DUDX -3231.13 136.7 1064.81 LINE MINIMIZER REDUCING GRADIENT FROM 390121 TO 390.121 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0340725 s/step 0.394357 days/ns 92.6758 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 1824.7153 4237.1955 4788.0755 1204.0370 -41.5893 1358.1360 0.0000 357960.8478 0.0000 371331.4178 0.0000 371331.4178 371331.4178 0.0000 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 1884.3279 4309.2183 4923.8420 1233.8888 -41.5548 1432.3418 0.0000 357734.4130 0.0000 371476.4770 0.0000 371476.4770 371476.4770 0.0000 LINE MINIMIZER BRACKET: DX 0.000476299 0.000476299 DU -73.9451 145.059 DUDX -390121 76415.7 532735 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 1819.7309 4227.6892 4776.6086 1200.4364 -41.5943 1347.2418 0.0000 357998.2648 0.0000 371328.3773 0.0000 371328.3773 371328.3773 0.0000 LINE MINIMIZER BRACKET: DX 0.000397745 7.85547e-05 DU -76.9855 3.04042 DUDX -390121 909.111 76415.7 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 1817.7344 4223.1304 4772.0010 1198.7561 -41.5968 1341.8620 0.0000 358017.2178 0.0000 371329.1049 0.0000 371329.1049 371329.1049 0.0000 LINE MINIMIZER BRACKET: DX 3.97745e-05 7.85547e-05 DU -0.727514 3.04042 DUDX -37506.2 909.111 76415.7 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 1819.5153 4227.2256 4776.1114 1200.2641 -41.5946 1346.6997 0.0000 358000.1596 0.0000 371328.3811 0.0000 371328.3811 371328.3811 0.0000 LINE MINIMIZER BRACKET: DX 3.97745e-06 7.85547e-05 DU -0.00373693 3.04042 DUDX -2925.92 909.111 76415.7 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 1819.6775 4227.5750 4776.4856 1200.3940 -41.5944 1347.1084 0.0000 357998.7313 0.0000 371328.3775 0.0000 371328.3775 371328.3775 0.0000 LINE MINIMIZER BRACKET: DX 9.77999e-07 7.85547e-05 DU -0.000121712 3.04042 DUDX -33.7406 909.111 76415.7 LINE MINIMIZER REDUCING GRADIENT FROM 684838 TO 684.838 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 1832.2786 4268.8007 4807.8748 1206.2549 -41.5397 1401.4507 0.0000 357769.8040 0.0000 371244.9240 0.0000 371244.9240 371244.9240 0.0000 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 1879.4378 4328.3834 4995.0690 1225.3252 -41.4802 1465.6758 0.0000 357541.5606 0.0000 371393.9716 0.0000 371393.9716 371393.9716 0.0000 LINE MINIMIZER BRACKET: DX 0.000306371 0.000306371 DU -83.4535 149.048 DUDX -684838 124464 837281 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 1828.0108 4261.1420 4791.7702 1204.4404 -41.5486 1392.3041 0.0000 357805.6586 0.0000 371241.7775 0.0000 371241.7775 371241.7775 0.0000 LINE MINIMIZER BRACKET: DX 0.000258328 4.80426e-05 DU -86.6 3.14653 DUDX -684838 6008.5 124464 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 1826.0674 4257.2092 4784.7107 1203.6004 -41.5533 1387.4844 0.0000 357824.9430 0.0000 371242.4618 0.0000 371242.4618 371242.4618 0.0000 LINE MINIMIZER BRACKET: DX 2.58328e-05 4.80426e-05 DU -0.684262 3.14653 DUDX -59247.1 6008.5 124464 PRESSURE: 510 0 0 0 0 0 0 0 0 0 GPRESSURE: 510 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 510 1827.8054 4260.7429 4791.0130 1204.3521 -41.5491 1391.8190 0.0000 357807.5865 0.0000 371241.7699 0.0000 371241.7699 371241.7699 0.0000 LINE MINIMIZER BRACKET: DX 2.32495e-05 2.58328e-06 DU -0.691812 0.00754959 DUDX -59247.1 -462.329 6008.5 LINE MINIMIZER REDUCING GRADIENT FROM 700538 TO 700.538 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 1828.8389 4296.9028 4788.1176 1207.5980 -41.4888 1435.1652 0.0000 357577.2308 0.0000 371092.3643 0.0000 371092.3643 371092.3643 0.0000 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 1847.9761 4345.8244 4848.4248 1217.0495 -41.4239 1485.9770 0.0000 357347.5209 0.0000 371051.3487 0.0000 371051.3487 371051.3487 0.0000 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 1885.5999 4407.6256 4970.1412 1232.7498 -41.3541 1544.8569 0.0000 357118.5141 0.0000 371118.1333 0.0000 371118.1333 371118.1333 0.0000 LINE MINIMIZER BRACKET: DX 0.000289647 0.000289647 DU -41.0156 66.7846 DUDX -328766 44246.1 418503 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 1844.7386 4339.3281 4838.0009 1215.5977 -41.4318 1479.5201 0.0000 357374.8289 0.0000 371050.5824 0.0000 371050.5824 371050.5824 0.0000 LINE MINIMIZER BRACKET: DX 0.000255169 3.44785e-05 DU -41.7819 0.766276 DUDX -328766 176.731 44246.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.56446e+06 TO 1564.46 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 1854.9216 4357.7717 4803.8892 1229.0256 -41.3849 1530.7089 0.0000 357143.9506 0.0000 370878.8828 0.0000 370878.8828 370878.8828 0.0000 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 1883.8193 4390.2671 4934.6812 1251.7431 -41.3327 1592.7116 0.0000 356913.8221 0.0000 370925.7116 0.0000 370925.7116 370925.7116 0.0000 LINE MINIMIZER BRACKET: DX 0.00018888 0.00018888 DU -171.7 46.8288 DUDX -1.56446e+06 -287459 750463 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 1860.8184 4365.0560 4824.8878 1234.2573 -41.3714 1546.2326 0.0000 357082.0932 0.0000 370871.9739 0.0000 370871.9739 370871.9739 0.0000 LINE MINIMIZER BRACKET: DX 5.07064e-05 0.000138173 DU -6.90893 53.7377 DUDX -287459 11689.1 750463 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 1860.1678 4364.2812 4822.2862 1233.7047 -41.3727 1544.6445 0.0000 357088.2768 0.0000 370871.9885 0.0000 370871.9885 370871.9885 0.0000 LINE MINIMIZER BRACKET: DX 5.07064e-06 0.000138173 DU -0.0146263 53.7377 DUDX -17367.5 11689.1 750463 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 1860.5559 4364.7441 4823.8315 1234.0349 -41.3719 1545.5947 0.0000 357084.5737 0.0000 370871.9628 0.0000 370871.9628 370871.9628 0.0000 LINE MINIMIZER BRACKET: DX 3.03713e-06 2.03351e-06 DU -0.0257141 0.0110878 DUDX -17367.5 55.527 11689.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.37941e+06 TO 1379.41 PRESSURE: 520 0 0 0 0 0 0 0 0 0 GPRESSURE: 520 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 520 1871.2664 4381.9690 4818.7533 1228.8009 -41.3570 1580.8133 0.0000 356853.4232 0.0000 370693.6691 0.0000 370693.6691 370693.6691 0.0000 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 1911.6456 4414.3488 4956.2955 1235.5421 -41.3358 1627.2084 0.0000 356623.0903 0.0000 370726.7950 0.0000 370726.7950 370726.7950 0.0000 LINE MINIMIZER BRACKET: DX 0.000210403 0.000210403 DU -178.294 33.1259 DUDX -1.37941e+06 -323751 610921 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 1881.5838 4391.1435 4850.4489 1229.8357 -41.3505 1595.1697 0.0000 356775.8448 0.0000 370682.6758 0.0000 370682.6758 370682.6758 0.0000 LINE MINIMIZER BRACKET: DX 7.07808e-05 0.000139622 DU -10.9933 44.1192 DUDX -323751 9741.87 610921 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 1880.4023 4390.1485 4846.5731 1229.6730 -41.3512 1593.6773 0.0000 356783.5991 0.0000 370682.7221 0.0000 370682.7221 370682.7221 0.0000 LINE MINIMIZER BRACKET: DX 7.07808e-06 0.000139622 DU -0.0462914 44.1192 DUDX -22691.1 9741.87 610921 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 1881.2269 4390.8440 4849.2734 1229.7857 -41.3507 1594.7219 0.0000 356778.1644 0.0000 370682.6655 0.0000 370682.6655 370682.6655 0.0000 LINE MINIMIZER BRACKET: DX 4.9606e-06 2.11749e-06 DU -0.0565853 0.0102939 DUDX -22691.1 60.6942 9741.87 LINE MINIMIZER REDUCING GRADIENT FROM 1.24927e+06 TO 1249.27 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 1891.5947 4400.8760 4833.3431 1236.1915 -41.2929 1649.1091 0.0000 356544.3739 0.0000 370514.1955 0.0000 370514.1955 370514.1955 0.0000 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 1926.1009 4424.7714 4980.7455 1254.3973 -41.2298 1713.6351 0.0000 356311.5042 0.0000 370569.9247 0.0000 370569.9247 370569.9247 0.0000 LINE MINIMIZER BRACKET: DX 0.000229073 0.000229073 DU -168.47 55.7292 DUDX -1.24927e+06 -234895 711431 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 1897.8231 4405.4462 4855.0167 1239.5984 -41.2779 1663.9970 0.0000 356487.0904 0.0000 370507.6939 0.0000 370507.6939 370507.6939 0.0000 LINE MINIMIZER BRACKET: DX 5.62639e-05 0.000172809 DU -6.50164 62.2308 DUDX -234895 3167.26 711431 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 1897.1346 4404.9514 4852.4133 1239.2259 -41.2794 1662.4805 0.0000 356492.8162 0.0000 370507.7426 0.0000 370507.7426 370507.7426 0.0000 LINE MINIMIZER BRACKET: DX 5.62639e-06 0.000172809 DU -0.0487171 62.2308 DUDX -20466.7 3167.26 711431 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 1897.7300 4405.3794 4854.6625 1239.5481 -41.2781 1663.7935 0.0000 356487.8577 0.0000 370507.6933 0.0000 370507.6933 370507.6933 0.0000 LINE MINIMIZER BRACKET: DX 4.87295e-06 7.53438e-07 DU -0.0493132 0.000596074 DUDX -20466.7 4.56419 3167.26 LINE MINIMIZER REDUCING GRADIENT FROM 2.3385e+06 TO 2338.5 PRESSURE: 530 0 0 0 0 0 0 0 0 0 GPRESSURE: 530 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 530 1904.5447 4407.9663 4896.6507 1226.5007 -41.2384 1713.9646 0.0000 356285.1214 0.0000 370393.5100 0.0000 370393.5100 370393.5100 0.0000 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 1930.6739 4420.5025 5138.1567 1229.4592 -41.1951 1773.0415 0.0000 356083.1396 0.0000 370533.7783 0.0000 370533.7783 370533.7783 0.0000 LINE MINIMIZER BRACKET: DX 0.000131242 0.000131242 DU -114.183 140.268 DUDX -2.3385e+06 384363 1.58454e+06 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 1902.2795 4407.0622 4871.6353 1227.2576 -41.2447 1705.7075 0.0000 356316.1318 0.0000 370388.8292 0.0000 370388.8292 370388.8292 0.0000 LINE MINIMIZER BRACKET: DX 0.000111135 2.01073e-05 DU -118.864 4.68078 DUDX -2.3385e+06 72601.3 384363 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 1901.2198 4406.6559 4860.0995 1227.8515 -41.2481 1701.2325 0.0000 356333.2794 0.0000 370389.0905 0.0000 370389.0905 370389.0905 0.0000 LINE MINIMIZER BRACKET: DX 1.11135e-05 2.01073e-05 DU -0.261275 4.68078 DUDX -122444 72601.3 384363 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 1901.8632 4406.9012 4867.0712 1227.4667 -41.2460 1704.0099 0.0000 356322.6072 0.0000 370388.6736 0.0000 370388.6736 370388.6736 0.0000 LINE MINIMIZER BRACKET: DX 6.91598e-06 4.19751e-06 DU -0.416948 0.155672 DUDX -122444 903.03 72601.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.93087e+06 TO 1930.87 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 1899.6467 4406.5309 4866.3666 1229.2570 -41.1866 1753.6449 0.0000 356112.9461 0.0000 370227.2056 0.0000 370227.2056 370227.2056 0.0000 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 1927.1276 4424.7540 5040.4234 1243.4575 -41.1234 1814.0539 0.0000 355904.0648 0.0000 370312.7579 0.0000 370312.7579 370312.7579 0.0000 LINE MINIMIZER BRACKET: DX 0.000161634 0.000161634 DU -161.468 85.5522 DUDX -1.93087e+06 -177963 1.20818e+06 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 1901.4166 4407.7885 4879.7907 1230.3910 -41.1789 1760.6378 0.0000 356086.6221 0.0000 370225.4679 0.0000 370225.4679 370225.4679 0.0000 LINE MINIMIZER BRACKET: DX 2.03356e-05 0.000141299 DU -1.73768 87.2899 DUDX -177963 6453.63 1.20818e+06 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 1901.2183 4407.6494 4878.3316 1230.2689 -41.1796 1759.9309 0.0000 356089.2538 0.0000 370225.4732 0.0000 370225.4732 370225.4732 0.0000 LINE MINIMIZER BRACKET: DX 2.03356e-06 0.000141299 DU -0.00530485 87.2899 DUDX -11814.6 6453.63 1.20818e+06 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 1901.3454 4407.7387 4879.2682 1230.3473 -41.1791 1760.3859 0.0000 356087.5587 0.0000 370225.4651 0.0000 370225.4651 370225.4651 0.0000 LINE MINIMIZER BRACKET: DX 1.30947e-06 7.24091e-07 DU -0.00812699 0.00282214 DUDX -11814.6 -47.3575 6453.63 LINE MINIMIZER REDUCING GRADIENT FROM 1.306e+06 TO 1306 PRESSURE: 540 0 0 0 0 0 0 0 0 0 GPRESSURE: 540 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 540 1899.7617 4423.3524 4872.7127 1231.7789 -41.0982 1818.9193 0.0000 355851.4179 0.0000 370056.8448 0.0000 370056.8448 370056.8448 0.0000 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 1941.3842 4464.2766 5114.2054 1256.3820 -41.0131 1891.9292 0.0000 355616.3396 0.0000 370243.5038 0.0000 370243.5038 370243.5038 0.0000 LINE MINIMIZER BRACKET: DX 0.000265362 0.000265362 DU -168.62 186.659 DUDX -1.306e+06 42588.3 1.35877e+06 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 1897.9949 4420.6559 4861.9596 1230.5552 -41.1065 1812.4350 0.0000 355874.9839 0.0000 370057.4781 0.0000 370057.4781 370057.4781 0.0000 LINE MINIMIZER BRACKET: DX 2.65362e-05 0.000265362 DU -0.633284 186.659 DUDX -90611.4 42588.3 1.35877e+06 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 1899.1486 4422.4609 4868.9992 1231.3613 -41.1009 1816.8258 0.0000 355858.9691 0.0000 370056.6641 0.0000 370056.6641 370056.6641 0.0000 LINE MINIMIZER BRACKET: DX 1.8033e-05 8.50323e-06 DU -0.813994 0.180709 DUDX -90611.4 71.1613 42588.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.03677e+06 TO 1036.77 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 1891.7847 4415.8520 4880.4256 1240.9608 -41.0458 1878.9355 0.0000 355655.7958 0.0000 369922.7087 0.0000 369922.7087 369922.7087 0.0000 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 1920.4310 4429.5137 5081.6576 1263.5909 -40.9874 1955.0066 0.0000 355453.4535 0.0000 370062.6659 0.0000 370062.6659 370062.6659 0.0000 LINE MINIMIZER BRACKET: DX 0.000281138 0.000281138 DU -133.955 139.957 DUDX -1.03677e+06 40092.9 922834 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 1890.9042 4415.6283 4869.9056 1239.3841 -41.0514 1872.1240 0.0000 355676.0762 0.0000 369922.9709 0.0000 369922.9709 369922.9709 0.0000 LINE MINIMIZER BRACKET: DX 2.81138e-05 0.000281138 DU -0.262221 139.957 DUDX -58997.6 40092.9 922834 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 1891.3842 4415.7370 4875.9238 1240.3054 -41.0481 1876.1559 0.0000 355664.0217 0.0000 369922.4799 0.0000 369922.4799 369922.4799 0.0000 LINE MINIMIZER BRACKET: DX 1.67099e-05 1.14039e-05 DU -0.490997 0.228777 DUDX -58997.6 98.8692 40092.9 LINE MINIMIZER REDUCING GRADIENT FROM 947185 TO 947.185 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 1904.1757 4418.1840 4904.9061 1233.7419 -41.0899 1931.4665 0.0000 355442.8772 0.0000 369794.2614 0.0000 369794.2614 369794.2614 0.0000 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 1969.2977 4450.8968 5168.5830 1250.4039 -41.1269 2002.4043 0.0000 355222.7638 0.0000 370023.2227 0.0000 370023.2227 370023.2227 0.0000 LINE MINIMIZER BRACKET: DX 0.000331544 0.000331544 DU -128.219 228.961 DUDX -947185 166747 1.19232e+06 PRESSURE: 550 0 0 0 0 0 0 0 0 0 GPRESSURE: 550 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 550 1898.9027 4415.8948 4884.9157 1233.1393 -41.0839 1922.1543 0.0000 355476.1245 0.0000 369790.0473 0.0000 369790.0473 369790.0473 0.0000 LINE MINIMIZER BRACKET: DX 0.000281601 4.99423e-05 DU -132.433 4.21407 DUDX -947185 1771.83 166747 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 1896.4522 4414.9060 4876.0595 1233.0375 -41.0805 1917.0584 0.0000 355494.8807 0.0000 369791.3138 0.0000 369791.3138 369791.3138 0.0000 LINE MINIMIZER BRACKET: DX 2.81601e-05 4.99423e-05 DU -1.26648 4.21407 DUDX -91824.1 1771.83 166747 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 1898.6407 4415.7861 4883.9515 1233.1213 -41.0836 1921.6397 0.0000 355477.9995 0.0000 369790.0552 0.0000 369790.0552 369790.0552 0.0000 LINE MINIMIZER BRACKET: DX 2.81601e-06 4.99423e-05 DU -0.00785381 4.21407 DUDX -7571.12 1771.83 166747 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 1898.8515 4415.8735 4884.7271 1233.1356 -41.0839 1922.0542 0.0000 355476.4886 0.0000 369790.0467 0.0000 369790.0467 369790.0467 0.0000 LINE MINIMIZER BRACKET: DX 2.26902e-06 5.46998e-07 DU -0.00851185 0.000658045 DUDX -7571.12 -42.6906 1771.83 LINE MINIMIZER REDUCING GRADIENT FROM 874583 TO 874.583 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 1918.2086 4425.5318 4929.5961 1226.4203 -41.0973 1984.6991 0.0000 355259.1757 0.0000 369702.5343 0.0000 369702.5343 369702.5343 0.0000 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 1986.4864 4468.0447 5262.4346 1239.0177 -41.1066 2063.7965 0.0000 355042.7674 0.0000 370021.4406 0.0000 370021.4406 370021.4406 0.0000 LINE MINIMIZER BRACKET: DX 0.000349376 0.000349376 DU -87.5124 318.906 DUDX -874583 346970 1.46312e+06 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 1907.5438 4419.3800 4885.2238 1226.2534 -41.0938 1964.9129 0.0000 355322.1850 0.0000 369684.4052 0.0000 369684.4052 369684.4052 0.0000 LINE MINIMIZER BRACKET: DX 0.000247926 0.00010145 DU -105.641 18.1291 DUDX -874583 9017.06 346970 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 1905.5640 4418.2959 4878.1128 1226.4688 -41.0929 1960.2810 0.0000 355337.5947 0.0000 369685.2244 0.0000 369685.2244 369685.2244 0.0000 LINE MINIMIZER BRACKET: DX 2.47926e-05 0.00010145 DU -0.819256 18.1291 DUDX -75287.1 9017.06 346970 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 1907.3198 4419.2560 4884.3902 1226.2716 -41.0937 1964.4126 0.0000 355323.8363 0.0000 369684.3929 0.0000 369684.3929 369684.3929 0.0000 LINE MINIMIZER BRACKET: DX 2.21351e-05 2.6575e-06 DU -0.831549 0.0122929 DUDX -75287.1 23.6198 9017.06 LINE MINIMIZER REDUCING GRADIENT FROM 733090 TO 733.09 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 1913.3245 4419.0385 4947.2023 1230.0792 -41.0605 2025.7452 0.0000 355113.8808 0.0000 369608.2101 0.0000 369608.2101 369608.2101 0.0000 PRESSURE: 560 0 0 0 0 0 0 0 0 0 GPRESSURE: 560 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 560 1964.3284 4447.4564 5292.9493 1257.4975 -41.0209 2106.3408 0.0000 354904.8657 0.0000 369932.4172 0.0000 369932.4172 369932.4172 0.0000 LINE MINIMIZER BRACKET: DX 0.000399573 0.000399573 DU -76.1828 324.207 DUDX -733090 325950 1.28224e+06 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 1906.5809 4416.0417 4894.7769 1226.2644 -41.0716 2004.4416 0.0000 355180.0161 0.0000 369587.0500 0.0000 369587.0500 369587.0500 0.0000 LINE MINIMIZER BRACKET: DX 0.00027352 0.000126053 DU -97.3429 21.1601 DUDX -733090 7730.1 325950 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 1905.7073 4415.7655 4887.2157 1225.7519 -41.0740 2000.0625 0.0000 355194.3786 0.0000 369587.8076 0.0000 369587.8076 369587.8076 0.0000 LINE MINIMIZER BRACKET: DX 2.7352e-05 0.000126053 DU -0.757566 21.1601 DUDX -63269.8 7730.1 325950 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 1906.4754 4416.0051 4893.8844 1226.2030 -41.0719 2003.9597 0.0000 355181.5833 0.0000 369587.0389 0.0000 369587.0389 369587.0389 0.0000 LINE MINIMIZER BRACKET: DX 2.43679e-05 2.98407e-06 DU -0.768724 0.0111587 DUDX -63269.8 24.7114 7730.1 LINE MINIMIZER REDUCING GRADIENT FROM 727491 TO 727.491 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 1910.4376 4438.8968 4927.4206 1224.5502 -41.0885 2030.6217 0.0000 354987.6396 0.0000 369478.4780 0.0000 369478.4780 369478.4780 0.0000 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 1967.4732 4493.2331 5197.4530 1240.3134 -41.0978 2072.0462 0.0000 354794.5147 0.0000 369723.9358 0.0000 369723.9358 369723.9358 0.0000 LINE MINIMIZER BRACKET: DX 0.000373793 0.000373793 DU -108.561 245.458 DUDX -727491 172305 1.14499e+06 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 1905.7009 4432.2264 4903.9853 1223.6321 -41.0860 2024.5684 0.0000 355023.6875 0.0000 369472.7146 0.0000 369472.7146 369472.7146 0.0000 LINE MINIMIZER BRACKET: DX 0.0003042 6.9593e-05 DU -114.324 5.76341 DUDX -727491 -6231.11 172305 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 1906.0920 4432.8443 4905.9532 1223.6972 -41.0862 2025.1510 0.0000 355020.0817 0.0000 369472.7331 0.0000 369472.7331 369472.7331 0.0000 LINE MINIMIZER BRACKET: DX 0.0003042 6.9593e-06 DU -114.324 0.0184927 DUDX -727491 -6231.11 11498.2 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 1905.8359 4432.4418 4904.6656 1223.6542 -41.0861 2024.7720 0.0000 355022.4235 0.0000 369472.7070 0.0000 369472.7070 369472.7070 0.0000 LINE MINIMIZER BRACKET: DX 2.43937e-06 4.51993e-06 DU -0.00760594 0.0260987 DUDX -6231.11 -20.3608 11498.2 LINE MINIMIZER REDUCING GRADIENT FROM 647539 TO 647.539 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 1912.2046 4451.3976 4907.8537 1235.4443 -41.0704 2064.9380 0.0000 354852.0819 0.0000 369382.8496 0.0000 369382.8496 369382.8496 0.0000 PRESSURE: 570 0 0 0 0 0 0 0 0 0 GPRESSURE: 570 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 570 1952.8016 4490.7749 5105.5657 1261.9902 -41.0485 2124.0274 0.0000 354682.4321 0.0000 369576.5435 0.0000 369576.5435 369576.5435 0.0000 LINE MINIMIZER BRACKET: DX 0.000365483 0.000365483 DU -89.8574 193.694 DUDX -647539 151813 891237 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 1908.3306 4446.2345 4891.4575 1232.0272 -41.0738 2055.9658 0.0000 354884.5446 0.0000 369377.4864 0.0000 369377.4864 369377.4864 0.0000 LINE MINIMIZER BRACKET: DX 0.000295721 6.97624e-05 DU -95.2206 5.36316 DUDX -647539 1606.22 151813 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 1907.0648 4444.2674 4886.7159 1230.7442 -41.0753 2052.3595 0.0000 354898.3118 0.0000 369378.3884 0.0000 369378.3884 369378.3884 0.0000 LINE MINIMIZER BRACKET: DX 2.95721e-05 6.97624e-05 DU -0.901929 5.36316 DUDX -62718.4 1606.22 151813 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 1908.1939 4446.0319 4890.9237 1231.8944 -41.0740 2055.6000 0.0000 354885.9210 0.0000 369377.4909 0.0000 369377.4909 369377.4909 0.0000 LINE MINIMIZER BRACKET: DX 2.95721e-06 6.97624e-05 DU -0.00447496 5.36316 DUDX -4810.54 1606.22 151813 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 1908.2952 4446.1822 4891.3188 1231.9929 -41.0739 2055.8715 0.0000 354884.8984 0.0000 369377.4852 0.0000 369377.4852 369377.4852 0.0000 LINE MINIMIZER BRACKET: DX 2.19587e-06 7.61339e-07 DU -0.00568628 0.00121132 DUDX -4810.54 -45.4301 1606.22 LINE MINIMIZER REDUCING GRADIENT FROM 607180 TO 607.18 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 1908.0326 4472.3001 4962.7481 1243.4993 -41.0210 2085.3175 0.0000 354701.2035 0.0000 369332.0802 0.0000 369332.0802 369332.0802 0.0000 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 1955.6111 4529.7883 5343.2149 1280.3032 -40.9601 2129.6079 0.0000 354518.3148 0.0000 369715.8802 0.0000 369715.8802 369715.8802 0.0000 LINE MINIMIZER BRACKET: DX 0.000417055 0.000417055 DU -45.4051 383.8 DUDX -607180 398845 1.44981e+06 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 1902.5245 4458.2673 4898.5571 1236.0452 -41.0427 2071.9890 0.0000 354773.2627 0.0000 369299.6031 0.0000 369299.6031 369299.6031 0.0000 LINE MINIMIZER BRACKET: DX 0.000253242 0.000163812 DU -77.8821 32.477 DUDX -607180 -2178.7 398845 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 1902.7464 4459.4518 4902.8494 1236.6172 -41.0406 2073.2195 0.0000 354766.0515 0.0000 369299.8951 0.0000 369299.8951 369299.8951 0.0000 LINE MINIMIZER BRACKET: DX 0.000253242 1.63812e-05 DU -77.8821 0.291933 DUDX -607180 -2178.7 37811 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 1902.5434 4458.3836 4898.9651 1236.1007 -41.0425 2072.1111 0.0000 354772.5416 0.0000 369299.6029 0.0000 369299.6029 369299.6029 0.0000 LINE MINIMIZER BRACKET: DX 1.63812e-06 1.47431e-05 DU -0.000231813 0.292165 DUDX -2178.7 1817.22 37811 LINE MINIMIZER REDUCING GRADIENT FROM 596682 TO 596.682 PRESSURE: 580 0 0 0 0 0 0 0 0 0 GPRESSURE: 580 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 580 1917.8546 4480.2629 4941.5310 1227.0286 -40.9993 2096.6616 0.0000 354612.9244 0.0000 369235.2637 0.0000 369235.2637 369235.2637 0.0000 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 1977.3179 4525.6206 5208.3092 1234.9394 -40.9514 2130.1830 0.0000 354453.9072 0.0000 369489.3260 0.0000 369489.3260 369489.3260 0.0000 LINE MINIMIZER BRACKET: DX 0.000363453 0.000363453 DU -64.3392 254.062 DUDX -596682 258145 1.1401e+06 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 1908.5899 4471.2977 4905.9564 1228.0114 -41.0126 2088.4434 0.0000 354660.2054 0.0000 369221.4916 0.0000 369221.4916 369221.4916 0.0000 LINE MINIMIZER BRACKET: DX 0.000255651 0.000107802 DU -78.1113 13.7721 DUDX -596682 -2726.9 258145 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 1909.3397 4472.1010 4908.6221 1227.8468 -41.0113 2089.2298 0.0000 354655.4752 0.0000 369221.6032 0.0000 369221.6032 369221.6032 0.0000 LINE MINIMIZER BRACKET: DX 0.000255651 1.07802e-05 DU -78.1113 0.111576 DUDX -596682 -2726.9 23386 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 1908.6662 4471.3805 4906.2250 1227.9935 -41.0125 2088.5251 0.0000 354659.7126 0.0000 369221.4905 0.0000 369221.4905 369221.4905 0.0000 LINE MINIMIZER BRACKET: DX 1.12397e-06 9.65618e-06 DU -0.00107176 0.112648 DUDX -2726.9 -4.68742 23386 LINE MINIMIZER REDUCING GRADIENT FROM 710143 TO 710.143 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 1931.7450 4486.8280 4961.6166 1241.4514 -40.9709 2121.6008 0.0000 354500.1274 0.0000 369202.3983 0.0000 369202.3983 369202.3983 0.0000 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 1987.7397 4522.0827 5269.0987 1272.2624 -40.9262 2167.2107 0.0000 354341.1900 0.0000 369518.6580 0.0000 369518.6580 369518.6580 0.0000 LINE MINIMIZER BRACKET: DX 0.000300121 0.000300121 DU -19.0922 316.26 DUDX -710143 540209 1.5247e+06 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 1917.3290 4477.6128 4901.0010 1233.1666 -40.9899 2105.2722 0.0000 354571.4349 0.0000 369164.8267 0.0000 369164.8267 369164.8267 0.0000 LINE MINIMIZER BRACKET: DX 0.00016587 0.000134251 DU -56.6639 37.5716 DUDX -710143 11504.9 540209 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 1916.0061 4476.7379 4897.3754 1232.3928 -40.9922 2103.4272 0.0000 354580.2539 0.0000 369165.2011 0.0000 369165.2011 369165.2011 0.0000 LINE MINIMIZER BRACKET: DX 1.6587e-05 0.000134251 DU -0.374457 37.5716 DUDX -56767.4 11504.9 540209 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 1917.0986 4477.4612 4900.3275 1233.0321 -40.9903 2104.9582 0.0000 354572.9232 0.0000 369164.8104 0.0000 369164.8104 369164.8104 0.0000 LINE MINIMIZER BRACKET: DX 1.37873e-05 2.79974e-06 DU -0.390723 0.0162655 DUDX -56767.4 27.2971 11504.9 LINE MINIMIZER REDUCING GRADIENT FROM 565668 TO 565.668 PRESSURE: 590 0 0 0 0 0 0 0 0 0 GPRESSURE: 590 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 590 1931.1492 4498.6317 4949.0832 1233.1790 -40.9802 2121.5182 0.0000 354417.5460 0.0000 369110.1271 0.0000 369110.1271 369110.1271 0.0000 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 1980.5437 4539.4297 5211.8196 1253.2430 -40.9680 2146.8600 0.0000 354262.7129 0.0000 369353.6409 0.0000 369353.6409 369353.6409 0.0000 LINE MINIMIZER BRACKET: DX 0.000360911 0.000360911 DU -54.6833 243.514 DUDX -565668 260730 1.08288e+06 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 1922.7830 4489.8083 4910.6074 1231.0145 -40.9836 2115.3388 0.0000 354466.6238 0.0000 369095.1923 0.0000 369095.1923 369095.1923 0.0000 LINE MINIMIZER BRACKET: DX 0.000246779 0.000114132 DU -69.6182 14.9348 DUDX -565668 1168.25 260730 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 1921.4450 4488.1585 4905.0701 1230.8072 -40.9843 2114.1175 0.0000 354477.2413 0.0000 369095.8552 0.0000 369095.8552 369095.8552 0.0000 LINE MINIMIZER BRACKET: DX 2.46779e-05 0.000114132 DU -0.662951 14.9348 DUDX -55027.1 1168.25 260730 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 1922.6416 4489.6392 4910.0091 1230.9896 -40.9837 2115.2148 0.0000 354467.6850 0.0000 369095.1957 0.0000 369095.1957 369095.1957 0.0000 LINE MINIMIZER BRACKET: DX 2.46779e-06 0.000114132 DU -0.00347868 14.9348 DUDX -4445.52 1168.25 260730 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 1922.7508 4489.7699 4910.4710 1231.0088 -40.9836 2115.3107 0.0000 354466.8637 0.0000 369095.1912 0.0000 369095.1912 369095.1912 0.0000 LINE MINIMIZER BRACKET: DX 1.90861e-06 5.59181e-07 DU -0.00451913 0.00104045 DUDX -4445.52 -103.684 1168.25 LINE MINIMIZER REDUCING GRADIENT FROM 651547 TO 651.547 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 1929.7152 4523.6208 4919.0698 1235.4066 -40.9204 2134.6257 0.0000 354309.6944 0.0000 369011.2121 0.0000 369011.2121 369011.2121 0.0000 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 1970.0483 4577.5120 5095.9388 1253.6196 -40.8543 2162.4202 0.0000 354153.0662 0.0000 369171.7509 0.0000 369171.7509 369171.7509 0.0000 LINE MINIMIZER BRACKET: DX 0.000312221 0.000312221 DU -83.9791 160.539 DUDX -651547 122301 910117 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 1926.4277 4517.0034 4906.6289 1233.8085 -40.9305 2131.0504 0.0000 354334.2216 0.0000 369008.2100 0.0000 369008.2100 369008.2100 0.0000 LINE MINIMIZER BRACKET: DX 0.000263425 4.87956e-05 DU -86.9812 3.00211 DUDX -651547 568.377 122301 LINE MINIMIZER REDUCING GRADIENT FROM 563581 TO 563.581 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 1927.1018 4538.4701 4935.7159 1236.8838 -40.8522 2168.5498 0.0000 354185.3962 0.0000 368951.2652 0.0000 368951.2652 368951.2652 0.0000 PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0336134 s/step 0.389043 days/ns 93.1172 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 1949.7686 4576.1506 5131.9225 1253.1527 -40.7700 2220.5102 0.0000 354037.1149 0.0000 369127.8495 0.0000 369127.8495 369127.8495 0.0000 LINE MINIMIZER BRACKET: DX 0.000336363 0.000336363 DU -56.9448 176.584 DUDX -563581 196204 834619 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 1924.7873 4531.1587 4909.7616 1234.7388 -40.8736 2157.2036 0.0000 354225.2885 0.0000 368942.0648 0.0000 368942.0648 368942.0648 0.0000 LINE MINIMIZER BRACKET: DX 0.000246082 9.02816e-05 DU -66.1451 9.20032 DUDX -563581 6680.04 196204 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 1924.4289 4529.3654 4904.8601 1234.3213 -40.8794 2154.2816 0.0000 354236.1686 0.0000 368942.5465 0.0000 368942.5465 368942.5465 0.0000 LINE MINIMIZER BRACKET: DX 2.46082e-05 9.02816e-05 DU -0.481698 9.20032 DUDX -45947.9 6680.04 196204 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 1924.7352 4530.9258 4909.0856 1234.6817 -40.8744 2156.8279 0.0000 354226.6720 0.0000 368942.0539 0.0000 368942.0539 368942.0539 0.0000 LINE MINIMIZER BRACKET: DX 2.14776e-05 3.13054e-06 DU -0.492665 0.0109666 DUDX -45947.9 14.2045 6680.04 LINE MINIMIZER REDUCING GRADIENT FROM 620470 TO 620.47 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 1918.0351 4557.2400 4930.5198 1238.5908 -40.8467 2174.7434 0.0000 354088.8978 0.0000 368867.1803 0.0000 368867.1803 368867.1803 0.0000 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 1936.7325 4597.7902 5089.8128 1257.0319 -40.8155 2202.0689 0.0000 353951.5464 0.0000 368994.1673 0.0000 368994.1673 368994.1673 0.0000 LINE MINIMIZER BRACKET: DX 0.000281156 0.000281156 DU -74.8736 126.987 DUDX -620470 94984.3 796487 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 1917.5214 4552.9650 4919.7108 1237.2531 -40.8506 2171.8564 0.0000 354106.9843 0.0000 368865.4404 0.0000 368865.4404 368865.4404 0.0000 LINE MINIMIZER BRACKET: DX 0.000244198 3.69583e-05 DU -76.6135 1.73992 DUDX -620470 -822.709 94984.3 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 1917.5533 4553.3815 4920.6819 1237.3755 -40.8502 2172.1378 0.0000 354105.1760 0.0000 368865.4557 0.0000 368865.4557 368865.4557 0.0000 LINE MINIMIZER BRACKET: DX 0.000244198 3.69583e-06 DU -76.6135 0.0153339 DUDX -620470 -822.709 8755.4 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 1917.5244 4553.0065 4919.8068 1237.2652 -40.8505 2171.8844 0.0000 354106.8038 0.0000 368865.4406 0.0000 368865.4406 368865.4406 0.0000 LINE MINIMIZER BRACKET: DX 0.000244198 3.69583e-07 DU -76.6135 0.000222766 DUDX -620470 -822.709 135.042 LINE MINIMIZER REDUCING GRADIENT FROM 554352 TO 554.352 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 1918.5880 4564.7577 4942.0098 1246.4248 -40.7942 2198.0104 0.0000 353978.1501 0.0000 368807.1466 0.0000 368807.1466 368807.1466 0.0000 PRESSURE: 610 0 0 0 0 0 0 0 0 0 GPRESSURE: 610 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 610 1941.1682 4588.7273 5121.7782 1267.5483 -40.7353 2229.7737 0.0000 353849.8496 0.0000 368958.1101 0.0000 368958.1101 368958.1101 0.0000 LINE MINIMIZER BRACKET: DX 0.000290114 0.000290114 DU -58.294 150.963 DUDX -554352 154360 887999 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 1916.5594 4561.1504 4924.0111 1243.4379 -40.8067 2191.8644 0.0000 354006.0674 0.0000 368802.2839 0.0000 368802.2839 368802.2839 0.0000 LINE MINIMIZER BRACKET: DX 0.000227093 6.30211e-05 DU -63.1567 4.86273 DUDX -554352 322.505 154360 LINE MINIMIZER REDUCING GRADIENT FROM 624059 TO 624.059 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 1926.6482 4567.8791 4931.0708 1249.0116 -40.7376 2219.5024 0.0000 353882.3283 0.0000 368735.7028 0.0000 368735.7028 368735.7028 0.0000 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 1955.6318 4587.3353 5066.5067 1265.1117 -40.6658 2253.8281 0.0000 353758.9274 0.0000 368846.6752 0.0000 368846.6752 368846.6752 0.0000 LINE MINIMIZER BRACKET: DX 0.000246536 0.000246536 DU -66.5811 110.972 DUDX -624059 91434.7 800694 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 1924.3630 4566.3224 4923.0232 1247.7219 -40.7465 2215.6486 0.0000 353897.9586 0.0000 368734.2912 0.0000 368734.2912 368734.2912 0.0000 LINE MINIMIZER BRACKET: DX 0.000215357 3.11782e-05 DU -67.9926 1.41157 DUDX -624059 -944.201 91434.7 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 1924.5780 4566.4689 4923.7336 1247.8433 -40.7456 2216.0292 0.0000 353896.3954 0.0000 368734.3028 0.0000 368734.3028 368734.3028 0.0000 LINE MINIMIZER BRACKET: DX 0.000215357 3.11782e-06 DU -67.9926 0.0115958 DUDX -624059 -944.201 8306.38 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 1924.3846 4566.3371 4923.0942 1247.7341 -40.7464 2215.6871 0.0000 353897.8002 0.0000 368734.2909 0.0000 368734.2909 368734.2909 0.0000 LINE MINIMIZER BRACKET: DX 3.15632e-07 2.80218e-06 DU -0.000302212 0.011898 DUDX -944.201 -7.60749 8306.38 LINE MINIMIZER REDUCING GRADIENT FROM 688808 TO 688.808 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 1936.2533 4573.5770 4947.9482 1254.7719 -40.6720 2238.2010 0.0000 353773.4444 0.0000 368683.5238 0.0000 368683.5238 368683.5238 0.0000 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 1965.6440 4591.1851 5101.0774 1268.9743 -40.5932 2268.5660 0.0000 353649.4653 0.0000 368804.3190 0.0000 368804.3190 368804.3190 0.0000 LINE MINIMIZER BRACKET: DX 0.000223855 0.000223855 DU -50.7671 120.795 DUDX -688808 193711 853298 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 1931.9861 4571.0385 4928.9980 1252.4437 -40.6895 2232.3391 0.0000 353802.0562 0.0000 368678.1720 0.0000 368678.1720 368678.1720 0.0000 LINE MINIMIZER BRACKET: DX 0.000172293 5.15618e-05 DU -56.1189 5.35182 DUDX -688808 11903.7 193711 PRESSURE: 620 0 0 0 0 0 0 0 0 0 GPRESSURE: 620 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 620 1930.7660 4570.3100 4924.2838 1251.7542 -40.6954 2230.4718 0.0000 353811.6209 0.0000 368678.5114 0.0000 368678.5114 368678.5114 0.0000 LINE MINIMIZER BRACKET: DX 1.72293e-05 5.15618e-05 DU -0.339384 5.35182 DUDX -51515.4 11903.7 193711 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 1931.7484 4570.8967 4928.0463 1252.3104 -40.6906 2231.9839 0.0000 353803.8575 0.0000 368678.1526 0.0000 368678.1526 368678.1526 0.0000 LINE MINIMIZER BRACKET: DX 1.39843e-05 3.24496e-06 DU -0.358775 0.0193909 DUDX -51515.4 60.3437 11903.7 LINE MINIMIZER REDUCING GRADIENT FROM 781847 TO 781.847 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 1939.5794 4585.7807 4946.8618 1252.9999 -40.6281 2252.7424 0.0000 353679.4250 0.0000 368616.7611 0.0000 368616.7611 368616.7611 0.0000 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 1963.3390 4613.7910 5089.5527 1264.9900 -40.5609 2281.0690 0.0000 353555.3679 0.0000 368727.5487 0.0000 368727.5487 368727.5487 0.0000 LINE MINIMIZER BRACKET: DX 0.000196901 0.000196901 DU -61.3916 110.788 DUDX -781847 142222 967877 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 1937.3071 4582.5841 4935.2544 1252.1083 -40.6382 2248.9942 0.0000 353698.8901 0.0000 368614.5000 0.0000 368614.5000 368614.5000 0.0000 LINE MINIMIZER BRACKET: DX 0.000166061 3.08403e-05 DU -63.6527 2.26108 DUDX -781847 3945.16 142222 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 1936.2446 4580.9962 4930.2917 1251.7450 -40.6436 2247.0524 0.0000 353709.3750 0.0000 368615.0614 0.0000 368615.0614 368615.0614 0.0000 LINE MINIMIZER BRACKET: DX 1.66061e-05 3.08403e-05 DU -0.561405 2.26108 DUDX -71691.1 3945.16 142222 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 1937.1958 4582.4211 4934.7172 1252.0683 -40.6388 2248.7976 0.0000 353699.9386 0.0000 368614.4998 0.0000 368614.4998 368614.4998 0.0000 LINE MINIMIZER BRACKET: DX 1.49455e-05 1.66061e-06 DU -0.561621 0.000215787 DUDX -71691.1 -3580.87 3945.16 LINE MINIMIZER REDUCING GRADIENT FROM 568760 TO 568.76 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 1935.0984 4582.2719 4949.0223 1256.8468 -40.5562 2286.3178 0.0000 353571.8741 0.0000 368540.8752 0.0000 368540.8752 368540.8752 0.0000 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 1951.8964 4593.4168 5074.0357 1271.2452 -40.4687 2332.5140 0.0000 353444.1980 0.0000 368626.8374 0.0000 368626.8374 368626.8374 0.0000 LINE MINIMIZER BRACKET: DX 0.000274476 0.000274476 DU -73.6246 85.9623 DUDX -568760 26564.8 594611 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 1934.4557 4581.7805 4942.4863 1255.9320 -40.5647 2282.1898 0.0000 353584.6634 0.0000 368540.9430 0.0000 368540.9430 368540.9430 0.0000 LINE MINIMIZER BRACKET: DX 2.74476e-05 0.000274476 DU -0.0678644 85.9623 DUDX -31525 26564.8 594611 PRESSURE: 630 0 0 0 0 0 0 0 0 0 GPRESSURE: 630 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 630 1934.7810 4582.0332 4945.8953 1256.4164 -40.5601 2284.4189 0.0000 353577.7241 0.0000 368540.7087 0.0000 368540.7087 368540.7087 0.0000 LINE MINIMIZER BRACKET: DX 1.48924e-05 1.25552e-05 DU -0.23431 0.166445 DUDX -31525 9.34665 26564.8 LINE MINIMIZER REDUCING GRADIENT FROM 588245 TO 588.245 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 1936.0858 4596.3048 4962.9464 1257.9822 -40.4967 2309.0356 0.0000 353447.0867 0.0000 368468.9447 0.0000 368468.9447 368468.9447 0.0000 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 1958.0489 4620.9617 5096.0900 1267.8538 -40.4288 2343.8525 0.0000 353316.8478 0.0000 368563.2259 0.0000 368563.2259 368563.2259 0.0000 LINE MINIMIZER BRACKET: DX 0.000266289 0.000266289 DU -71.7641 94.2812 DUDX -588245 44353.8 660874 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 1935.0317 4594.4154 4955.9425 1257.4512 -40.5032 2306.1229 0.0000 353460.1333 0.0000 368468.5937 0.0000 368468.5937 368468.5937 0.0000 LINE MINIMIZER BRACKET: DX 0.00023966 2.66289e-05 DU -72.115 0.350924 DUDX -588245 -17971.2 44353.8 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 1935.3146 4594.9498 4957.8437 1257.5959 -40.5013 2306.9528 0.0000 353456.3694 0.0000 368468.5247 0.0000 368468.5247 368468.5247 0.0000 LINE MINIMIZER BRACKET: DX 7.68155e-06 1.89473e-05 DU -0.0690578 0.419982 DUDX -17971.2 10.3782 44353.8 LINE MINIMIZER REDUCING GRADIENT FROM 689097 TO 689.097 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 1942.1646 4618.7560 4974.8844 1257.6200 -40.4455 2322.4726 0.0000 353323.9040 0.0000 368399.3561 0.0000 368399.3561 368399.3561 0.0000 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 1965.8645 4652.9116 5124.3746 1268.3906 -40.3865 2344.8139 0.0000 353191.8403 0.0000 368507.8091 0.0000 368507.8091 368507.8091 0.0000 LINE MINIMIZER BRACKET: DX 0.000227121 0.000227121 DU -69.1686 108.453 DUDX -689097 86674.6 863676 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 1940.5977 4615.6138 4966.4504 1257.0855 -40.4519 2320.4195 0.0000 353338.5589 0.0000 368398.2739 0.0000 368398.2739 368398.2739 0.0000 LINE MINIMIZER BRACKET: DX 0.000201962 2.51593e-05 DU -70.2508 1.0822 DUDX -689097 -638.063 86674.6 LINE MINIMIZER REDUCING GRADIENT FROM 719287 TO 719.287 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 1952.1604 4620.6075 4986.9985 1259.9333 -40.3660 2345.1194 0.0000 353198.5354 0.0000 368322.9885 0.0000 368322.9885 368322.9885 0.0000 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 1978.7591 4636.7771 5111.9276 1271.0383 -40.2774 2378.1258 0.0000 353058.9466 0.0000 368395.2972 0.0000 368395.2972 368395.2972 0.0000 LINE MINIMIZER BRACKET: DX 0.000224239 0.000224239 DU -75.2854 72.3087 DUDX -719287 15595.9 607746 PRESSURE: 640 0 0 0 0 0 0 0 0 0 GPRESSURE: 640 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 640 1950.3264 4619.6191 4979.7442 1259.2549 -40.3747 2342.2867 0.0000 353212.5189 0.0000 368323.3756 0.0000 368323.3756 368323.3756 0.0000 LINE MINIMIZER BRACKET: DX 2.24239e-05 0.000224239 DU -0.387089 72.3087 DUDX -50275 15595.9 607746 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 1951.7115 4620.3628 4985.1825 1259.7647 -40.3680 2344.4397 0.0000 353201.8531 0.0000 368322.9463 0.0000 368322.9463 368322.9463 0.0000 LINE MINIMIZER BRACKET: DX 1.71022e-05 5.32166e-06 DU -0.429235 0.0421461 DUDX -50275 56.3094 15595.9 LINE MINIMIZER REDUCING GRADIENT FROM 946877 TO 946.877 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 1963.2430 4630.5927 4994.4370 1260.9182 -40.3067 2364.4505 0.0000 353054.8162 0.0000 368228.1508 0.0000 368228.1508 368228.1508 0.0000 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 1989.3984 4650.7353 5109.9331 1268.9225 -40.2437 2390.7508 0.0000 352908.2608 0.0000 368277.7571 0.0000 368277.7571 368277.7571 0.0000 LINE MINIMIZER BRACKET: DX 0.000176568 0.000176568 DU -94.7955 49.6063 DUDX -946877 -124756 677347 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 1966.3104 4633.0420 5005.3990 1261.7010 -40.2972 2368.0771 0.0000 353032.2480 0.0000 368226.4804 0.0000 368226.4804 368226.4804 0.0000 LINE MINIMIZER BRACKET: DX 2.71477e-05 0.00014942 DU -1.67044 51.2767 DUDX -124756 1695.05 677347 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 1965.9881 4632.7866 5004.1891 1261.6154 -40.2981 2367.7077 0.0000 353034.5048 0.0000 368226.4936 0.0000 368226.4936 368226.4936 0.0000 LINE MINIMIZER BRACKET: DX 2.71477e-06 0.00014942 DU -0.0131957 51.2767 DUDX -10921.2 1695.05 677347 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 1966.2686 4633.0089 5005.2412 1261.6898 -40.2973 2368.0293 0.0000 353032.5400 0.0000 368226.4804 0.0000 368226.4804 368226.4804 0.0000 LINE MINIMIZER BRACKET: DX 3.50964e-07 0.00014942 DU -1.91171e-05 51.2767 DUDX 64.4479 1695.05 677347 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 1966.3104 4633.0420 5005.3990 1261.7010 -40.2972 2368.0771 0.0000 353032.2480 0.0000 368226.4804 0.0000 368226.4804 368226.4804 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 969170 TO 969.17 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 1977.7144 4664.5640 5000.0881 1265.4810 -40.2981 2386.8133 0.0000 352880.9461 0.0000 368135.3089 0.0000 368135.3089 368135.3089 0.0000 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 2007.8263 4706.7973 5116.8453 1277.6724 -40.2962 2413.9402 0.0000 352730.2044 0.0000 368212.9897 0.0000 368212.9897 368212.9897 0.0000 LINE MINIMIZER BRACKET: DX 0.000176174 0.000176174 DU -91.1716 77.6808 DUDX -969170 -53560.8 939069 PRESSURE: 650 0 0 0 0 0 0 0 0 0 GPRESSURE: 650 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 650 1979.8683 4668.3101 5006.0328 1266.3160 -40.2980 2389.1512 0.0000 352865.8461 0.0000 368135.2264 0.0000 368135.2264 368135.2264 0.0000 LINE MINIMIZER BRACKET: DX 1.76174e-05 0.000158556 DU -0.0824006 77.7632 DUDX -53560.8 44283.9 939069 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 1978.8710 4666.6027 5003.1888 1265.9279 -40.2980 2388.0836 0.0000 352872.6735 0.0000 368135.0495 0.0000 368135.0495 368135.0495 0.0000 LINE MINIMIZER BRACKET: DX 9.65018e-06 7.9672e-06 DU -0.259354 0.176953 DUDX -53560.8 -50.2961 44283.9 LINE MINIMIZER REDUCING GRADIENT FROM 944326 TO 944.326 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 1985.7598 4690.8420 4993.8042 1274.0413 -40.3025 2424.7169 0.0000 352717.0536 0.0000 368045.9153 0.0000 368045.9153 368045.9153 0.0000 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 2010.3363 4726.6996 5106.5866 1292.4503 -40.3014 2470.2483 0.0000 352562.0554 0.0000 368128.0751 0.0000 368128.0751 368128.0751 0.0000 LINE MINIMIZER BRACKET: DX 0.000183774 0.000183774 DU -89.1342 82.1598 DUDX -944326 -20453.5 913591 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 1987.4264 4693.9080 4999.5724 1275.4119 -40.3027 2428.8579 0.0000 352701.5249 0.0000 368046.3989 0.0000 368046.3989 368046.3989 0.0000 LINE MINIMIZER BRACKET: DX 0.000183774 1.83774e-05 DU -89.1342 0.483574 DUDX -944326 -20453.5 73053.5 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 1986.1092 4691.5026 4994.9607 1274.3322 -40.3026 2425.6149 0.0000 352713.6568 0.0000 368045.8738 0.0000 368045.8738 368045.8738 0.0000 LINE MINIMIZER BRACKET: DX 4.01869e-06 1.43588e-05 DU -0.0415419 0.525116 DUDX -20453.5 -1.90278 73053.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.01775e+06 TO 1017.75 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 1981.0560 4704.8733 5025.6656 1276.3806 -40.2946 2463.6436 0.0000 352556.4739 0.0000 367967.7984 0.0000 367967.7984 367967.7984 0.0000 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 1992.5789 4728.7970 5176.1890 1288.1630 -40.2812 2509.6172 0.0000 352399.9406 0.0000 368055.0046 0.0000 368055.0046 368055.0046 0.0000 LINE MINIMIZER BRACKET: DX 0.000170262 0.000170262 DU -78.0754 87.2062 DUDX -1.01775e+06 60665.6 931947 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 1980.8056 4703.0815 5016.6321 1275.7234 -40.2956 2459.4881 0.0000 352572.1643 0.0000 367967.5993 0.0000 367967.5993 367967.5993 0.0000 LINE MINIMIZER BRACKET: DX 0.000153236 1.70262e-05 DU -78.2745 0.199051 DUDX -1.01775e+06 -37586.2 60665.6 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 1980.8815 4703.7525 5019.9333 1275.9625 -40.2952 2461.0636 0.0000 352566.1798 0.0000 367967.4780 0.0000 367967.4780 367967.4780 0.0000 LINE MINIMIZER BRACKET: DX 6.4934e-06 1.05328e-05 DU -0.121334 0.320385 DUDX -37586.2 111.192 60665.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.08449e+06 TO 1084.49 PRESSURE: 660 0 0 0 0 0 0 0 0 0 GPRESSURE: 660 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 660 1978.8287 4729.6827 5037.1887 1275.3119 -40.3069 2487.8397 0.0000 352407.8553 0.0000 367876.4001 0.0000 367876.4001 367876.4001 0.0000 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 1991.3749 4765.4464 5181.3143 1283.0449 -40.3131 2523.5769 0.0000 352250.2173 0.0000 367954.6616 0.0000 367954.6616 367954.6616 0.0000 LINE MINIMIZER BRACKET: DX 0.000159979 0.000159979 DU -91.0779 78.2615 DUDX -1.08449e+06 -46226.1 1.00195e+06 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 1979.4360 4732.8183 5045.8034 1275.7063 -40.3078 2491.0142 0.0000 352392.0608 0.0000 367876.5312 0.0000 367876.5312 367876.5312 0.0000 LINE MINIMIZER BRACKET: DX 0.000159979 1.59979e-05 DU -91.0779 0.131101 DUDX -1.08449e+06 -46226.1 62660.3 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 1979.0689 4731.0025 5040.6865 1275.4690 -40.3073 2489.1770 0.0000 352401.1466 0.0000 367876.2431 0.0000 367876.2431 367876.2431 0.0000 LINE MINIMIZER BRACKET: DX 6.79447e-06 9.20348e-06 DU -0.156946 0.288047 DUDX -46226.1 -52.3152 62660.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.05728e+06 TO 1057.28 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 1989.0212 4763.3907 5040.1095 1281.2441 -40.2959 2525.9859 0.0000 352235.6594 0.0000 367795.1149 0.0000 367795.1149 367795.1149 0.0000 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 2015.3902 4807.6350 5184.8892 1298.7224 -40.2784 2571.0565 0.0000 352070.9231 0.0000 367908.3380 0.0000 367908.3380 367908.3380 0.0000 LINE MINIMIZER BRACKET: DX 0.000169645 0.000169645 DU -81.1282 113.223 DUDX -1.05728e+06 88252.8 1.237e+06 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 1987.2982 4759.6174 5033.7266 1280.1360 -40.2973 2521.9405 0.0000 352252.1744 0.0000 367794.5958 0.0000 367794.5958 367794.5958 0.0000 LINE MINIMIZER BRACKET: DX 0.000152681 1.69645e-05 DU -81.6473 0.51914 DUDX -1.05728e+06 -27045.9 88252.8 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 1987.6878 4760.4919 5035.0923 1280.3854 -40.2970 2522.8821 0.0000 352248.2998 0.0000 367794.5423 0.0000 367794.5423 367794.5423 0.0000 LINE MINIMIZER BRACKET: DX 3.97955e-06 1.2985e-05 DU -0.0535407 0.572681 DUDX -27045.9 -56.5396 88252.8 LINE MINIMIZER REDUCING GRADIENT FROM 909867 TO 909.867 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 2000.4258 4778.5979 5055.6113 1282.2749 -40.2425 2575.9499 0.0000 352068.3641 0.0000 367720.9815 0.0000 367720.9815 367720.9815 0.0000 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 2032.8100 4809.4566 5266.6085 1297.6199 -40.1806 2639.0853 0.0000 351889.3497 0.0000 367894.7494 0.0000 367894.7494 367894.7494 0.0000 LINE MINIMIZER BRACKET: DX 0.00021064 0.00021064 DU -73.5608 173.768 DUDX -909867 228375 1.41298e+06 PRESSURE: 670 0 0 0 0 0 0 0 0 0 GPRESSURE: 670 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 670 1996.3689 4773.9935 5036.7964 1280.8847 -40.2539 2564.6930 0.0000 352103.8648 0.0000 367716.3475 0.0000 367716.3475 367716.3475 0.0000 LINE MINIMIZER BRACKET: DX 0.000168998 4.16421e-05 DU -78.1948 4.63401 DUDX -909867 -5296.09 228375 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 1996.7403 4774.4315 5038.3402 1281.0001 -40.2528 2565.8013 0.0000 352100.3132 0.0000 367716.3739 0.0000 367716.3739 367716.3739 0.0000 LINE MINIMIZER BRACKET: DX 0.000168998 4.16421e-06 DU -78.1948 0.0264517 DUDX -909867 -5296.09 17926.5 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 1996.4527 4774.0926 5037.1408 1280.9105 -40.2536 2564.9447 0.0000 352103.0579 0.0000 367716.3455 0.0000 367716.3455 367716.3455 0.0000 LINE MINIMIZER BRACKET: DX 9.46668e-07 3.21754e-06 DU -0.00196059 0.0284123 DUDX -5296.09 -19.8638 17926.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.00395e+06 TO 1003.95 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 2009.6009 4798.7666 5090.5125 1280.5787 -40.2338 2615.0490 0.0000 351913.1832 0.0000 367667.4573 0.0000 367667.4573 367667.4573 0.0000 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 2041.5146 4835.5104 5410.3499 1295.1724 -40.2069 2678.7598 0.0000 351724.3526 0.0000 367945.4528 0.0000 367945.4528 367945.4528 0.0000 LINE MINIMIZER BRACKET: DX 0.000199818 0.000199818 DU -48.8882 277.995 DUDX -1.00395e+06 564262 2.15548e+06 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 2002.8848 4788.7381 5043.1392 1279.0608 -40.2415 2596.0578 0.0000 351979.2889 0.0000 367648.9280 0.0000 367648.9280 367648.9280 0.0000 LINE MINIMIZER BRACKET: DX 0.000130127 6.96911e-05 DU -67.4175 18.5293 DUDX -1.00395e+06 -24700 564262 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 2003.4540 4789.6745 5046.3786 1279.1305 -40.2408 2597.8835 0.0000 351972.6721 0.0000 367648.9525 0.0000 367648.9525 367648.9525 0.0000 LINE MINIMIZER BRACKET: DX 0.000130127 6.96911e-06 DU -67.4175 0.0245098 DUDX -1.00395e+06 -24700 31948.2 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 2003.1311 4789.1461 5044.5175 1279.0891 -40.2412 2596.8549 0.0000 351976.3917 0.0000 367648.8892 0.0000 367648.8892 367648.8892 0.0000 LINE MINIMIZER BRACKET: DX 3.05025e-06 3.91887e-06 DU -0.0387956 0.0633054 DUDX -24700 25.4717 31948.2 LINE MINIMIZER REDUCING GRADIENT FROM 775745 TO 775.745 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 2000.9766 4828.0179 5060.6873 1287.6495 -40.2438 2643.2096 0.0000 351788.5502 0.0000 367568.8472 0.0000 367568.8472 367568.8472 0.0000 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 2023.1698 4881.9648 5262.6271 1311.0932 -40.2403 2702.3967 0.0000 351601.7004 0.0000 367742.7117 0.0000 367742.7117 367742.7117 0.0000 LINE MINIMIZER BRACKET: DX 0.000252193 0.000252193 DU -80.042 173.865 DUDX -775745 174291 1.18633e+06 PRESSURE: 680 0 0 0 0 0 0 0 0 0 GPRESSURE: 680 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 680 1999.6506 4820.0090 5044.8515 1285.0345 -40.2438 2634.0943 0.0000 351821.7706 0.0000 367565.1667 0.0000 367565.1667 367565.1667 0.0000 LINE MINIMIZER BRACKET: DX 0.000207494 4.46992e-05 DU -83.7225 3.68048 DUDX -775745 -8691.53 174291 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 1999.7492 4820.7886 5046.1645 1285.2746 -40.2438 2634.9880 0.0000 351818.4472 0.0000 367565.1682 0.0000 367565.1682 367565.1682 0.0000 LINE MINIMIZER BRACKET: DX 0.000207494 4.46992e-06 DU -83.7225 0.00149656 DUDX -775745 -8691.53 9354.24 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.15551e+06 TO 1155.51 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 1993.8660 4795.4813 5205.5196 1288.0300 -40.2349 2646.1127 0.0000 351814.2185 0.0000 367702.9930 0.0000 367702.9930 367702.9930 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00022398 DU 0 137.825 DUDX -1.15551e+06 -1.15551e+06 1.96564e+06 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 1996.4158 4812.2452 5026.5891 1282.1977 -40.2408 2637.2135 0.0000 351817.0389 0.0000 367531.4595 0.0000 367531.4595 367531.4595 0.0000 LINE MINIMIZER BRACKET: DX 7.30751e-05 0.000150905 DU -33.7087 171.534 DUDX -1.15551e+06 141450 1.96564e+06 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 1996.7380 4813.2488 5024.6379 1282.3398 -40.2412 2636.8855 0.0000 351817.2032 0.0000 367530.8121 0.0000 367530.8121 367530.8121 0.0000 LINE MINIMIZER BRACKET: DX 6.45005e-05 8.57457e-06 DU -34.3561 0.647437 DUDX -1.15551e+06 9134.44 141450 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 1996.9926 4814.0044 5023.8639 1282.4842 -40.2414 2636.6506 0.0000 351817.3266 0.0000 367531.0808 0.0000 367531.0808 367531.0808 0.0000 LINE MINIMIZER BRACKET: DX 6.45005e-06 8.57457e-06 DU -0.268732 0.647437 DUDX -92854.5 9134.44 141450 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 1996.7630 4813.3243 5024.5334 1282.3528 -40.2412 2636.8615 0.0000 351817.2153 0.0000 367530.8092 0.0000 367530.8092 367530.8092 0.0000 LINE MINIMIZER BRACKET: DX 5.80505e-06 6.45005e-07 DU -0.271566 0.00283461 DUDX -92854.5 -960.649 9134.44 LINE MINIMIZER REDUCING GRADIENT FROM 262428 TO 262.428 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 1983.1452 4793.2718 5272.7171 1289.2880 -40.3143 2621.9912 0.0000 351804.1613 0.0000 367724.2602 0.0000 367724.2602 367724.2602 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000742726 DU 0 193.451 DUDX -262428 -262428 729877 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 1986.1964 4804.7100 5032.3711 1279.4534 -40.2594 2631.7104 0.0000 351813.8969 0.0000 367508.0787 0.0000 367508.0787 367508.0787 0.0000 LINE MINIMIZER BRACKET: DX 0.00018638 0.000556346 DU -22.7305 216.182 DUDX -262428 16035.1 729877 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 1987.0408 4805.4679 5029.7769 1279.5946 -40.2576 2632.1824 0.0000 351814.2274 0.0000 367508.0324 0.0000 367508.0324 367508.0324 0.0000 LINE MINIMIZER BRACKET: DX 0.000167742 1.8638e-05 DU -22.7769 0.046365 DUDX -262428 -11101.4 16035.1 PRESSURE: 690 0 0 0 0 0 0 0 0 0 GPRESSURE: 690 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 690 1986.6902 4805.1555 5030.7890 1279.5330 -40.2583 2631.9885 0.0000 351814.0924 0.0000 367507.9902 0.0000 367507.9902 367507.9902 0.0000 LINE MINIMIZER BRACKET: DX 7.61303e-06 1.1025e-05 DU -0.0421577 0.0885227 DUDX -11101.4 4.74004 16035.1 LINE MINIMIZER REDUCING GRADIENT FROM 315698 TO 315.698 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 1990.1592 4783.8967 5096.8973 1290.0427 -40.3143 2619.5661 0.0000 351796.5778 0.0000 367536.8255 0.0000 367536.8255 367536.8255 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000499804 DU 0 28.8353 DUDX -315698 -315698 425246 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 1976.8413 4791.8619 5032.7156 1281.9526 -40.2819 2625.1086 0.0000 351806.6499 0.0000 367474.8480 0.0000 367474.8480 367474.8480 0.0000 LINE MINIMIZER BRACKET: DX 0.000211289 0.000288515 DU -33.1422 61.9774 DUDX -315698 1523.02 425246 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 1977.0844 4792.9073 5030.7828 1281.5734 -40.2795 2625.6894 0.0000 351807.3912 0.0000 367475.1490 0.0000 367475.1490 367475.1490 0.0000 LINE MINIMIZER BRACKET: DX 2.11289e-05 0.000288515 DU -0.300984 61.9774 DUDX -30064.4 1523.02 425246 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 1976.8581 4791.9636 5032.5050 1281.9134 -40.2817 2625.1656 0.0000 351806.7234 0.0000 367474.8474 0.0000 367474.8474 367474.8474 0.0000 LINE MINIMIZER BRACKET: DX 1.9016e-05 2.11289e-06 DU -0.3016 0.000615862 DUDX -30064.4 -1633.67 1523.02 LINE MINIMIZER REDUCING GRADIENT FROM 318166 TO 318.166 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 1989.4686 4758.9895 5045.9867 1281.8973 -40.2919 2619.3532 0.0000 351786.0584 0.0000 367441.4618 0.0000 367441.4618 367441.4618 0.0000 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 2055.2823 4755.1361 5161.9882 1292.5991 -40.3011 2624.9284 0.0000 351765.7117 0.0000 367615.3448 0.0000 367615.3448 367615.3448 0.0000 LINE MINIMIZER BRACKET: DX 0.000433767 0.000433767 DU -33.3857 173.883 DUDX -318166 162988 637658 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 1979.2676 4766.9144 5029.7223 1280.6817 -40.2885 2620.0813 0.0000 351793.0413 0.0000 367429.4200 0.0000 367429.4200 367429.4200 0.0000 LINE MINIMIZER BRACKET: DX 0.00028645 0.000147317 DU -45.4274 12.0417 DUDX -318166 385.512 162988 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 1977.9933 4768.8461 5027.9450 1280.5902 -40.2879 2620.3728 0.0000 351794.4031 0.0000 367429.8627 0.0000 367429.8627 367429.8627 0.0000 LINE MINIMIZER BRACKET: DX 2.8645e-05 0.000147317 DU -0.442614 12.0417 DUDX -31310 385.512 162988 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 1979.1298 4767.1019 5029.5242 1280.6704 -40.2885 2620.1083 0.0000 351793.1775 0.0000 367429.4236 0.0000 367429.4236 367429.4236 0.0000 LINE MINIMIZER BRACKET: DX 2.8645e-06 0.000147317 DU -0.00354334 12.0417 DUDX -2782.84 385.512 162988 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0340109 s/step 0.393645 days/ns 93.1172 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 1979.2511 4766.9366 5029.6985 1280.6803 -40.2885 2620.0845 0.0000 351793.0583 0.0000 367429.4209 0.0000 367429.4209 367429.4209 0.0000 LINE MINIMIZER BRACKET: DX 3.40309e-07 0.000147317 DU -0.000826438 12.0417 DUDX 9.11924 385.512 162988 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 1979.2676 4766.9144 5029.7223 1280.6817 -40.2885 2620.0813 0.0000 351793.0413 0.0000 367429.4200 0.0000 367429.4200 367429.4200 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 314465 TO 314.465 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 1990.6995 4749.5488 5041.2903 1274.8132 -40.2973 2615.7485 0.0000 351771.5962 0.0000 367403.3990 0.0000 367403.3990 367403.3990 0.0000 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 2025.2792 4755.1212 5167.9561 1279.9879 -40.3053 2621.2492 0.0000 351750.4178 0.0000 367559.7061 0.0000 367559.7061 367559.7061 0.0000 LINE MINIMIZER BRACKET: DX 0.000381085 0.000381085 DU -26.021 156.307 DUDX -314465 174077 644600 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 1983.9526 4753.1435 5023.4208 1275.6221 -40.2943 2616.2029 0.0000 351779.2675 0.0000 367391.3151 0.0000 367391.3151 367391.3151 0.0000 LINE MINIMIZER BRACKET: DX 0.000244226 0.00013686 DU -38.1049 12.0839 DUDX -314465 1854.76 174077 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 1983.0607 4754.0962 5021.8141 1275.9185 -40.2937 2616.4149 0.0000 351780.6401 0.0000 367391.6509 0.0000 367391.6509 367391.6509 0.0000 LINE MINIMIZER BRACKET: DX 2.44226e-05 0.00013686 DU -0.335744 12.0839 DUDX -29364.5 1854.76 174077 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 1983.8592 4753.2345 5023.2382 1275.6497 -40.2942 2616.2223 0.0000 351779.4037 0.0000 367391.3134 0.0000 367391.3134 367391.3134 0.0000 LINE MINIMIZER BRACKET: DX 2.19803e-05 2.44226e-06 DU -0.337504 0.0017606 DUDX -29364.5 -1259.38 1854.76 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 1983.8888 4753.2055 5023.2958 1275.6409 -40.2942 2616.2161 0.0000 351779.3602 0.0000 367391.3130 0.0000 367391.3130 367391.3130 0.0000 LINE MINIMIZER BRACKET: DX 7.76594e-07 1.66566e-06 DU -0.000396464 0.00215706 DUDX -1259.38 -268.956 1854.76 LINE MINIMIZER REDUCING GRADIENT FROM 369180 TO 369.18 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 1994.0979 4728.8043 5038.7647 1272.6136 -40.2772 2621.2375 0.0000 351756.6034 0.0000 367371.8443 0.0000 367371.8443 367371.8443 0.0000 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 2029.7699 4725.1533 5158.2440 1278.2220 -40.2599 2639.1976 0.0000 351734.1356 0.0000 367524.4625 0.0000 367524.4625 367524.4625 0.0000 LINE MINIMIZER BRACKET: DX 0.000300498 0.000300498 DU -19.4687 152.618 DUDX -369180 228786 782687 PRESSURE: 710 0 0 0 0 0 0 0 0 0 GPRESSURE: 710 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 710 1987.1047 4735.8665 5019.4761 1272.7323 -40.2839 2617.8530 0.0000 351765.4366 0.0000 367358.1854 0.0000 367358.1854 367358.1854 0.0000 LINE MINIMIZER BRACKET: DX 0.000183407 0.000117091 DU -33.1276 13.6589 DUDX -369180 3209.23 228786 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 1986.3585 4737.2568 5017.9387 1272.8718 -40.2849 2617.4922 0.0000 351766.8247 0.0000 367358.4578 0.0000 367358.4578 367358.4578 0.0000 LINE MINIMIZER BRACKET: DX 1.83407e-05 0.000117091 DU -0.27238 13.6589 DUDX -32881.1 3209.23 228786 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 1987.0259 4736.0021 5019.3039 1272.7448 -40.2840 2617.8149 0.0000 351765.5755 0.0000 367358.1830 0.0000 367358.1830 367358.1830 0.0000 LINE MINIMIZER BRACKET: DX 1.65066e-05 1.83407e-06 DU -0.274734 0.00235389 DUDX -32881.1 -389.738 3209.23 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 1987.0350 4735.9863 5019.3237 1272.7433 -40.2840 2617.8193 0.0000 351765.5598 0.0000 367358.1835 0.0000 367358.1835 367358.1835 0.0000 LINE MINIMIZER BRACKET: DX 1.65066e-05 2.1361e-07 DU -0.274734 0.000436438 DUDX -32881.1 -389.738 29.5391 LINE MINIMIZER REDUCING GRADIENT FROM 305614 TO 305.614 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 1991.1982 4710.1115 5049.4128 1269.4196 -40.2630 2619.3313 0.0000 351740.1755 0.0000 367339.3860 0.0000 367339.3860 367339.3860 0.0000 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 2027.3857 4708.9176 5180.8179 1274.5690 -40.2431 2631.7931 0.0000 351715.1494 0.0000 367498.3895 0.0000 367498.3895 367498.3895 0.0000 LINE MINIMIZER BRACKET: DX 0.000369355 0.000369355 DU -18.7975 159.004 DUDX -305614 196160 659846 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 1985.6972 4717.4587 5024.4976 1269.6978 -40.2712 2617.4575 0.0000 351750.2110 0.0000 367324.7486 0.0000 367324.7486 367324.7486 0.0000 LINE MINIMIZER BRACKET: DX 0.000222721 0.000146634 DU -33.4349 14.6374 DUDX -305614 2413.47 196160 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 1985.3040 4718.9132 5022.1648 1269.8584 -40.2725 2617.3208 0.0000 351751.7387 0.0000 367325.0275 0.0000 367325.0275 367325.0275 0.0000 LINE MINIMIZER BRACKET: DX 2.22721e-05 0.000146634 DU -0.27891 14.6374 DUDX -27606.1 2413.47 196160 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 1985.6526 4717.6002 5024.2468 1269.7124 -40.2713 2617.4420 0.0000 351750.3631 0.0000 367324.7458 0.0000 367324.7458 367324.7458 0.0000 LINE MINIMIZER BRACKET: DX 2.00449e-05 2.22721e-06 DU -0.281704 0.00279329 DUDX -27606.1 -581.093 2413.47 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 1985.6596 4717.5777 5024.2862 1269.7101 -40.2713 2617.4445 0.0000 351750.3386 0.0000 367324.7454 0.0000 367324.7454 367324.7454 0.0000 LINE MINIMIZER BRACKET: DX 3.52598e-07 1.87461e-06 DU -0.000423799 0.00321709 DUDX -581.093 -106.907 2413.47 LINE MINIMIZER REDUCING GRADIENT FROM 308091 TO 308.091 PRESSURE: 720 0 0 0 0 0 0 0 0 0 GPRESSURE: 720 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 720 1986.2486 4712.4835 5030.7064 1272.8180 -40.2736 2622.1992 0.0000 351724.3384 0.0000 367308.5204 0.0000 367308.5204 367308.5204 0.0000 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 2018.7289 4729.8153 5147.1930 1285.5582 -40.2766 2637.9494 0.0000 351698.7099 0.0000 367477.6781 0.0000 367477.6781 367477.6781 0.0000 LINE MINIMIZER BRACKET: DX 0.000353526 0.000353526 DU -16.225 169.158 DUDX -308091 215676 743669 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 1982.1545 4711.8536 5014.6457 1270.3619 -40.2726 2618.9711 0.0000 351735.0131 0.0000 367292.7272 0.0000 367292.7272 367292.7272 0.0000 LINE MINIMIZER BRACKET: DX 0.000207777 0.000145748 DU -32.0182 15.7932 DUDX -308091 692.183 215676 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 1982.0112 4712.0751 5013.8760 1270.1459 -40.2725 2618.6580 0.0000 351736.5399 0.0000 367293.0337 0.0000 367293.0337 367293.0337 0.0000 LINE MINIMIZER BRACKET: DX 2.07777e-05 0.000145748 DU -0.306503 15.7932 DUDX -30212.7 692.183 215676 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 1982.1352 4711.8722 5014.5514 1270.3388 -40.2726 2618.9381 0.0000 351735.1649 0.0000 367292.7281 0.0000 367292.7281 367292.7281 0.0000 LINE MINIMIZER BRACKET: DX 2.07777e-06 0.000145748 DU -0.000887777 15.7932 DUDX -2394.26 692.183 215676 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 1982.1484 4711.8593 5014.6161 1270.3547 -40.2726 2618.9608 0.0000 351735.0603 0.0000 367292.7271 0.0000 367292.7271 367292.7271 0.0000 LINE MINIMIZER BRACKET: DX 1.43541e-06 6.42366e-07 DU -0.00100059 0.000112818 DUDX -2394.26 -261.927 692.183 LINE MINIMIZER REDUCING GRADIENT FROM 251017 TO 251.017 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 1979.2079 4709.3779 5024.0464 1271.3120 -40.2887 2626.0641 0.0000 351709.3438 0.0000 367279.0635 0.0000 367279.0635 367279.0635 0.0000 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 2002.7128 4726.1143 5133.6362 1282.4468 -40.3052 2643.5361 0.0000 351683.9866 0.0000 367432.1277 0.0000 367432.1277 367432.1277 0.0000 LINE MINIMIZER BRACKET: DX 0.000389207 0.000389207 DU -13.6636 153.064 DUDX -251017 180989 603597 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 1977.1894 4708.0824 5007.6699 1269.6697 -40.2819 2621.8884 0.0000 351720.0686 0.0000 367264.2866 0.0000 367264.2866 367264.2866 0.0000 LINE MINIMIZER BRACKET: DX 0.000226218 0.000162989 DU -28.4404 14.7769 DUDX -251017 45.0627 180989 LINE MINIMIZER REDUCING GRADIENT FROM 209609 TO 209.609 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 1968.8336 4702.6525 5039.5177 1271.2048 -40.2669 2616.1163 0.0000 351693.6173 0.0000 367251.6754 0.0000 367251.6754 367251.6754 0.0000 PRESSURE: 730 0 0 0 0 0 0 0 0 0 GPRESSURE: 730 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 730 1987.4821 4714.1168 5165.1062 1280.5770 -40.2514 2617.7264 0.0000 351667.5152 0.0000 367392.2724 0.0000 367392.2724 367392.2724 0.0000 LINE MINIMIZER BRACKET: DX 0.000429785 0.000429785 DU -12.6113 140.597 DUDX -209609 150854 501031 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 1969.0016 4702.8735 5014.5722 1269.6163 -40.2732 2617.6324 0.0000 351704.6472 0.0000 367238.0699 0.0000 367238.0699 367238.0699 0.0000 LINE MINIMIZER BRACKET: DX 0.000249885 0.000179899 DU -26.2167 13.6054 DUDX -209609 69.6106 150854 LINE MINIMIZER REDUCING GRADIENT FROM 265809 TO 265.809 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 1971.2274 4701.7415 5017.1869 1274.9419 -40.2331 2614.5764 0.0000 351677.5555 0.0000 367216.9964 0.0000 367216.9964 367216.9964 0.0000 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 2000.8961 4715.9954 5090.0126 1287.8979 -40.1920 2619.3608 0.0000 351650.8096 0.0000 367324.7805 0.0000 367324.7805 367324.7805 0.0000 LINE MINIMIZER BRACKET: DX 0.000323827 0.000323827 DU -21.0735 107.784 DUDX -265809 134989 530806 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 1967.4028 4700.4049 5008.3494 1272.3030 -40.2468 2614.7223 0.0000 351686.6559 0.0000 367209.5916 0.0000 367209.5916 367209.5916 0.0000 LINE MINIMIZER BRACKET: DX 0.00021458 0.000109247 DU -28.4783 7.40484 DUDX -265809 362.373 134989 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 1967.0188 4700.3481 5007.5610 1271.8861 -40.2495 2614.8563 0.0000 351688.4477 0.0000 367209.8685 0.0000 367209.8685 367209.8685 0.0000 LINE MINIMIZER BRACKET: DX 2.1458e-05 0.000109247 DU -0.276873 7.40484 DUDX -26203.4 362.373 134989 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 1967.3590 4700.3962 5008.2565 1272.2598 -40.2471 2614.7342 0.0000 351686.8350 0.0000 367209.5936 0.0000 367209.5936 367209.5936 0.0000 LINE MINIMIZER BRACKET: DX 2.1458e-06 0.000109247 DU -0.00201255 7.40484 DUDX -2292.9 362.373 134989 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 1967.3967 4700.4037 5008.3363 1272.2970 -40.2468 2614.7240 0.0000 351686.6809 0.0000 367209.5916 0.0000 367209.5916 367209.5916 0.0000 LINE MINIMIZER BRACKET: DX 2.99007e-07 0.000109247 DU -4.53427e-05 7.40484 DUDX -7.60904 362.373 134989 LINE MINIMIZER REDUCING GRADIENT FROM 227442 TO 227.442 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 1972.0383 4702.7531 5020.5985 1273.6796 -40.2168 2605.9653 0.0000 351659.5181 0.0000 367194.3361 0.0000 367194.3361 367194.3361 0.0000 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 1994.6465 4720.7664 5116.5434 1282.8613 -40.1870 2603.4465 0.0000 351632.6875 0.0000 367310.7645 0.0000 367310.7645 367310.7645 0.0000 LINE MINIMIZER BRACKET: DX 0.000355719 0.000355719 DU -15.2555 116.428 DUDX -227442 142238 512624 PRESSURE: 740 0 0 0 0 0 0 0 0 0 GPRESSURE: 740 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 740 1968.1578 4699.9978 5005.9758 1272.2308 -40.2283 2608.5792 0.0000 351669.9128 0.0000 367184.6258 0.0000 367184.6258 367184.6258 0.0000 LINE MINIMIZER BRACKET: DX 0.000219063 0.000136656 DU -24.9658 9.71024 DUDX -227442 -152.932 142238 LINE MINIMIZER REDUCING GRADIENT FROM 208086 TO 208.086 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 1968.7504 4702.1128 5018.5211 1278.1978 -40.2112 2596.9641 0.0000 351642.4769 0.0000 367166.8118 0.0000 367166.8118 367166.8118 0.0000 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 1991.1499 4718.7483 5108.7357 1289.9114 -40.1956 2592.5200 0.0000 351615.3565 0.0000 367276.2263 0.0000 367276.2263 367276.2263 0.0000 LINE MINIMIZER BRACKET: DX 0.000366367 0.000366367 DU -17.8141 109.414 DUDX -208086 118107 487546 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 1966.0585 4699.6826 5005.9807 1275.4590 -40.2171 2600.2310 0.0000 351652.1589 0.0000 367159.3536 0.0000 367159.3536 367159.3536 0.0000 LINE MINIMIZER BRACKET: DX 0.000236605 0.000129762 DU -25.2723 7.45821 DUDX -208086 -2394.7 118107 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 1966.2049 4699.8430 5006.8143 1275.7013 -40.2165 2599.8633 0.0000 351651.1888 0.0000 367159.3992 0.0000 367159.3992 367159.3992 0.0000 LINE MINIMIZER BRACKET: DX 0.000236605 1.29762e-05 DU -25.2723 0.0456167 DUDX -208086 -2394.7 9451.99 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 1966.0860 4699.7136 5006.1422 1275.5075 -40.2170 2600.1558 0.0000 351651.9621 0.0000 367159.3502 0.0000 367159.3502 367159.3502 0.0000 LINE MINIMIZER BRACKET: DX 2.6289e-06 1.03473e-05 DU -0.00337707 0.0489937 DUDX -2394.7 1.25101 9451.99 LINE MINIMIZER REDUCING GRADIENT FROM 261573 TO 261.573 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 1968.5247 4693.3308 5010.7319 1284.4270 -40.1765 2603.0560 0.0000 351624.1448 0.0000 367144.0389 0.0000 367144.0389 367144.0389 0.0000 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 1989.3929 4699.7714 5086.1669 1299.8621 -40.1365 2611.2672 0.0000 351596.6322 0.0000 367242.9562 0.0000 367242.9562 367242.9562 0.0000 LINE MINIMIZER BRACKET: DX 0.000276666 0.000276666 DU -15.3113 98.9173 DUDX -261573 151117 563877 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 1965.5001 4694.1781 5000.8164 1280.4226 -40.1913 2601.3769 0.0000 351634.2896 0.0000 367136.3924 0.0000 367136.3924 367136.3924 0.0000 LINE MINIMIZER BRACKET: DX 0.000175414 0.000101252 DU -22.9578 7.64642 DUDX -261573 -74.7992 151117 LINE MINIMIZER REDUCING GRADIENT FROM 220582 TO 220.582 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 1966.2361 4693.7371 5005.5621 1280.6240 -40.1589 2600.6902 0.0000 351606.9914 0.0000 367113.6820 0.0000 367113.6820 367113.6820 0.0000 PRESSURE: 750 0 0 0 0 0 0 0 0 0 GPRESSURE: 750 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 750 1982.8922 4703.3544 5068.4035 1285.7991 -40.1266 2604.6017 0.0000 351579.9649 0.0000 367184.8892 0.0000 367184.8892 367184.8892 0.0000 LINE MINIMIZER BRACKET: DX 0.000312955 0.000312955 DU -22.7104 71.2072 DUDX -220582 76611.6 378986 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 1964.5315 4692.8907 4998.8689 1280.0967 -40.1672 2600.4253 0.0000 351613.9757 0.0000 367110.6216 0.0000 367110.6216 367110.6216 0.0000 LINE MINIMIZER BRACKET: DX 0.000232595 8.03595e-05 DU -25.7708 3.06036 DUDX -220582 -353.951 76611.6 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 1964.6548 4692.9455 4999.3664 1280.1347 -40.1664 2600.4381 0.0000 351613.2762 0.0000 367110.6493 0.0000 367110.6493 367110.6493 0.0000 LINE MINIMIZER BRACKET: DX 0.000232595 8.03595e-06 DU -25.7708 0.0276097 DUDX -220582 -353.951 7324.36 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 1964.5433 4692.8959 4998.9169 1280.1004 -40.1671 2600.4264 0.0000 351613.9050 0.0000 367110.6209 0.0000 367110.6209 367110.6209 0.0000 LINE MINIMIZER BRACKET: DX 8.03595e-07 7.23236e-06 DU -0.000761534 0.0283712 DUDX -353.951 413.688 7324.36 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 1964.5415 4692.8951 4998.9096 1280.0998 -40.1671 2600.4263 0.0000 351613.9155 0.0000 367110.6207 0.0000 367110.6207 367110.6207 0.0000 LINE MINIMIZER BRACKET: DX 6.81496e-07 1.22099e-07 DU -0.000898936 0.000137402 DUDX -353.951 297.044 413.688 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 1964.5405 4692.8947 4998.9055 1280.0995 -40.1671 2600.4262 0.0000 351613.9216 0.0000 367110.6209 0.0000 367110.6209 367110.6209 0.0000 LINE MINIMIZER BRACKET: DX 6.81496e-08 1.22099e-07 DU -0.000132016 0.000137402 DUDX 231.939 297.044 413.688 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 1964.5415 4692.8951 4998.9096 1280.0998 -40.1671 2600.4263 0.0000 351613.9155 0.0000 367110.6207 0.0000 367110.6207 367110.6207 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 243934 TO 243.934 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 1966.6965 4685.3804 5025.6196 1276.3832 -40.1206 2598.4831 0.0000 351586.5975 0.0000 367099.0398 0.0000 367099.0398 367099.0398 0.0000 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 1982.3881 4686.6816 5116.8799 1278.7336 -40.0743 2601.2565 0.0000 351559.5305 0.0000 367185.3960 0.0000 367185.3960 367185.3960 0.0000 LINE MINIMIZER BRACKET: DX 0.000270554 0.000270554 DU -11.581 86.3562 DUDX -243934 148038 480694 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 1964.2049 4687.2684 5006.7961 1277.0565 -40.1386 2598.6774 0.0000 351597.1635 0.0000 367091.0280 0.0000 367091.0280 367091.0280 0.0000 LINE MINIMIZER BRACKET: DX 0.000165619 0.000104935 DU -19.5927 8.01176 DUDX -243934 3223.91 148038 PRESSURE: 760 0 0 0 0 0 0 0 0 0 GPRESSURE: 760 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 760 1964.0007 4687.6861 5004.7682 1277.2495 -40.1414 2598.7728 0.0000 351598.8339 0.0000 367091.1697 0.0000 367091.1697 367091.1697 0.0000 LINE MINIMIZER BRACKET: DX 1.65619e-05 0.000104935 DU -0.141707 8.01176 DUDX -20426.7 3223.91 148038 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 1964.1739 4687.3236 5006.5030 1277.0814 -40.1390 2598.6894 0.0000 351597.3917 0.0000 367091.0240 0.0000 367091.0240 367091.0240 0.0000 LINE MINIMIZER BRACKET: DX 1.42956e-05 2.26626e-06 DU -0.145708 0.0040003 DUDX -20426.7 0.338332 3223.91 LINE MINIMIZER REDUCING GRADIENT FROM 292765 TO 292.765 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 1968.9722 4678.1057 5009.3850 1276.9953 -40.0932 2597.8721 0.0000 351569.5573 0.0000 367060.7944 0.0000 367060.7944 367060.7944 0.0000 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 1986.4439 4676.8174 5050.8837 1280.2465 -40.0473 2600.9844 0.0000 351541.9512 0.0000 367097.2798 0.0000 367097.2798 367097.2798 0.0000 LINE MINIMIZER BRACKET: DX 0.000222027 0.000222027 DU -30.2296 36.4854 DUDX -292765 17055.3 309015 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 1967.9175 4678.6733 5007.2956 1276.8526 -40.0978 2597.7778 0.0000 351572.3299 0.0000 367060.7490 0.0000 367060.7490 367060.7490 0.0000 LINE MINIMIZER BRACKET: DX 0.000199825 2.22027e-05 DU -30.275 0.0454397 DUDX -292765 -13046.4 17055.3 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 1968.3578 4678.4183 5008.1511 1276.9102 -40.0958 2597.8137 0.0000 351571.1309 0.0000 367060.6862 0.0000 367060.6862 367060.6862 0.0000 LINE MINIMIZER BRACKET: DX 9.59605e-06 1.26067e-05 DU -0.0627553 0.108195 DUDX -13046.4 -14.2932 17055.3 LINE MINIMIZER REDUCING GRADIENT FROM 277410 TO 277.41 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 1970.9428 4669.3158 5003.4365 1281.5280 -40.0497 2600.4172 0.0000 351542.4917 0.0000 367028.0824 0.0000 367028.0824 367028.0824 0.0000 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 1983.7454 4667.7828 5035.3481 1290.2676 -40.0031 2606.7321 0.0000 351514.0763 0.0000 367057.9491 0.0000 367057.9491 367057.9491 0.0000 LINE MINIMIZER BRACKET: DX 0.000230145 0.000230145 DU -32.6038 29.8668 DUDX -277410 -5924.49 265469 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 1971.7665 4668.8221 5004.9785 1282.2161 -40.0450 2600.8800 0.0000 351539.6402 0.0000 367028.2584 0.0000 367028.2584 367028.2584 0.0000 LINE MINIMIZER BRACKET: DX 0.000230145 2.30145e-05 DU -32.6038 0.176022 DUDX -277410 -5924.49 21222.3 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 1971.1138 4669.2016 5003.7418 1281.6747 -40.0487 2600.5151 0.0000 351541.8691 0.0000 367028.0674 0.0000 367028.0674 367028.0674 0.0000 LINE MINIMIZER BRACKET: DX 5.02288e-06 1.79916e-05 DU -0.0149839 0.191006 DUDX -5924.49 0.39083 21222.3 LINE MINIMIZER REDUCING GRADIENT FROM 246493 TO 246.493 PRESSURE: 770 0 0 0 0 0 0 0 0 0 GPRESSURE: 770 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 770 1966.3640 4664.7096 5017.0094 1282.7543 -40.0227 2601.4462 0.0000 351512.8747 0.0000 367005.1356 0.0000 367005.1356 367005.1356 0.0000 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 1973.0596 4666.4223 5085.1969 1287.5833 -39.9968 2607.1848 0.0000 351484.1010 0.0000 367063.5512 0.0000 367063.5512 367063.5512 0.0000 LINE MINIMIZER BRACKET: DX 0.000253443 0.000253443 DU -22.9318 58.4156 DUDX -246493 70058.5 388364 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 1966.4441 4665.1556 5009.4385 1282.2027 -40.0283 2600.8263 0.0000 351519.1827 0.0000 367003.2215 0.0000 367003.2215 367003.2215 0.0000 LINE MINIMIZER BRACKET: DX 0.000198143 5.53004e-05 DU -24.8459 1.91404 DUDX -246493 -843.322 70058.5 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 1966.4117 4665.0977 5010.0756 1282.2498 -40.0278 2600.8779 0.0000 351518.5508 0.0000 367003.2357 0.0000 367003.2357 367003.2357 0.0000 LINE MINIMIZER BRACKET: DX 0.000198143 5.53004e-06 DU -24.8459 0.014212 DUDX -246493 -843.322 6250.36 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 1966.4398 4665.1483 5009.5158 1282.2084 -40.0283 2600.8325 0.0000 351519.1046 0.0000 367003.2211 0.0000 367003.2211 367003.2211 0.0000 LINE MINIMIZER BRACKET: DX 6.83156e-07 4.84689e-06 DU -0.000406983 0.014619 DUDX -843.322 32.9826 6250.36 LINE MINIMIZER REDUCING GRADIENT FROM 311395 TO 311.395 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 1963.2837 4655.5039 5006.7440 1285.0073 -39.9861 2609.2350 0.0000 351489.2436 0.0000 366969.0314 0.0000 366969.0314 366969.0314 0.0000 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 1973.7805 4652.7776 5031.8733 1290.3921 -39.9440 2620.7900 0.0000 351459.5877 0.0000 366989.2573 0.0000 366989.2573 366989.2573 0.0000 LINE MINIMIZER BRACKET: DX 0.000197963 0.000197963 DU -34.1897 20.2259 DUDX -311395 -34637.6 238518 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 1963.8397 4654.7762 5008.4168 1285.5480 -39.9808 2610.5210 0.0000 351485.4783 0.0000 366968.5991 0.0000 366968.5991 366968.5991 0.0000 LINE MINIMIZER BRACKET: DX 2.50606e-05 0.000172902 DU -0.432271 20.6581 DUDX -34637.6 113.685 238518 LINE MINIMIZER REDUCING GRADIENT FROM 237362 TO 237.362 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 1967.2770 4648.3999 5007.9218 1286.9023 -39.9132 2614.3518 0.0000 351453.5021 0.0000 366938.4416 0.0000 366938.4416 366938.4416 0.0000 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 1983.9648 4648.8478 5047.2060 1292.6040 -39.8448 2621.4403 0.0000 351421.7428 0.0000 366975.9610 0.0000 366975.9610 366975.9610 0.0000 LINE MINIMIZER BRACKET: DX 0.00026646 0.00026646 DU -30.1575 37.5194 DUDX -237362 12634.8 269999 PRESSURE: 780 0 0 0 0 0 0 0 0 0 GPRESSURE: 780 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 780 1966.3601 4648.7295 5006.1869 1286.5726 -39.9200 2613.8246 0.0000 351456.6906 0.0000 366938.4443 0.0000 366938.4443 366938.4443 0.0000 LINE MINIMIZER BRACKET: DX 2.6646e-05 0.00026646 DU -0.00267528 37.5194 DUDX -12770.8 12634.8 269999 LINE MINIMIZER REDUCING GRADIENT FROM 279659 TO 279.659 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 1972.6850 4650.4661 5017.4837 1281.2640 -39.8736 2607.1843 0.0000 351421.8895 0.0000 366911.0990 0.0000 366911.0990 366911.0990 0.0000 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 1993.1032 4659.7422 5089.1485 1280.1564 -39.8257 2604.3453 0.0000 351387.3409 0.0000 366974.0109 0.0000 366974.0109 366974.0109 0.0000 LINE MINIMIZER BRACKET: DX 0.000255733 0.000255733 DU -27.3452 62.9118 DUDX -279659 68305.1 421839 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 1970.3551 4649.5351 5010.6000 1281.9714 -39.8828 2608.1835 0.0000 351428.6532 0.0000 366909.4155 0.0000 366909.4155 366909.4155 0.0000 LINE MINIMIZER BRACKET: DX 0.000205892 4.98417e-05 DU -29.0287 1.6835 DUDX -279659 -645.152 68305.1 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 1970.5641 4649.6154 5011.1849 1281.8935 -39.8819 2608.0771 0.0000 351427.9761 0.0000 366909.4291 0.0000 366909.4291 366909.4291 0.0000 LINE MINIMIZER BRACKET: DX 0.000205892 4.98417e-06 DU -29.0287 0.0135946 DUDX -279659 -645.152 6228.23 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 1970.3758 4649.5430 5010.6575 1281.9635 -39.8827 2608.1728 0.0000 351428.5850 0.0000 366909.4149 0.0000 366909.4149 366909.4149 0.0000 LINE MINIMIZER BRACKET: DX 4.98417e-07 4.48575e-06 DU -0.000629321 0.014224 DUDX -645.152 41.9611 6228.23 LINE MINIMIZER REDUCING GRADIENT FROM 334307 TO 334.307 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 1980.2056 4649.6769 5009.4720 1280.4778 -39.8313 2601.0445 0.0000 351391.2567 0.0000 366872.3022 0.0000 366872.3022 366872.3022 0.0000 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 2006.0337 4658.7611 5042.4275 1282.8804 -39.7773 2598.0726 0.0000 351354.2059 0.0000 366902.6039 0.0000 366902.6039 366902.6039 0.0000 LINE MINIMIZER BRACKET: DX 0.000214303 0.000214303 DU -37.1127 30.3017 DUDX -334307 -14258.1 295969 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 1982.0629 4650.1821 5011.2703 1280.5461 -39.8260 2600.5583 0.0000 351387.5393 0.0000 366872.3330 0.0000 366872.3330 366872.3330 0.0000 LINE MINIMIZER BRACKET: DX 0.000214303 2.14303e-05 DU -37.1127 0.0307911 DUDX -334307 -14258.1 17095 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 1981.0294 4649.8953 5010.2467 1280.5040 -39.8289 2600.8185 0.0000 351389.5673 0.0000 366872.2324 0.0000 366872.2324 366872.2324 0.0000 LINE MINIMIZER BRACKET: DX 9.73422e-06 1.16961e-05 DU -0.069791 0.100582 DUDX -14258.1 -5.03189 17095 LINE MINIMIZER REDUCING GRADIENT FROM 325637 TO 325.637 PRESSURE: 790 0 0 0 0 0 0 0 0 0 GPRESSURE: 790 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 790 1987.6364 4653.3935 5011.2451 1278.9583 -39.7708 2593.2407 0.0000 351349.8518 0.0000 366834.5550 0.0000 366834.5550 366834.5550 0.0000 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 2006.9705 4665.2100 5059.8961 1281.9378 -39.7092 2590.1528 0.0000 351310.4560 0.0000 366874.9141 0.0000 366874.9141 366874.9141 0.0000 LINE MINIMIZER BRACKET: DX 0.000235594 0.000235594 DU -37.6774 40.3591 DUDX -325637 6484.85 336265 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 1986.3995 4652.6688 5008.9817 1278.9121 -39.7768 2593.7982 0.0000 351353.8095 0.0000 366834.7930 0.0000 366834.7930 366834.7930 0.0000 LINE MINIMIZER BRACKET: DX 2.35594e-05 0.000235594 DU -0.237948 40.3591 DUDX -26674.1 6484.85 336265 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 1987.3846 4653.2453 5010.7650 1278.9457 -39.7720 2593.3461 0.0000 351350.6255 0.0000 366834.5403 0.0000 366834.5403 366834.5403 0.0000 LINE MINIMIZER BRACKET: DX 1.89534e-05 4.606e-06 DU -0.252667 0.0147185 DUDX -26674.1 9.00128 6484.85 LINE MINIMIZER REDUCING GRADIENT FROM 359184 TO 359.184 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 1983.8670 4653.2231 5014.5995 1279.0580 -39.7149 2588.9494 0.0000 351308.4999 0.0000 366788.4820 0.0000 366788.4820 366788.4820 0.0000 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 1991.6497 4661.4574 5058.8284 1283.2537 -39.6540 2589.4157 0.0000 351266.7447 0.0000 366811.6956 0.0000 366811.6956 366811.6956 0.0000 LINE MINIMIZER BRACKET: DX 0.000225822 0.000225822 DU -46.0583 23.2136 DUDX -359184 -49135.7 252693 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 1984.3656 4653.9927 5019.0668 1279.4605 -39.7053 2588.6915 0.0000 351301.7219 0.0000 366787.5937 0.0000 366787.5937 366787.5937 0.0000 LINE MINIMIZER BRACKET: DX 3.65161e-05 0.000189305 DU -0.888294 24.1018 DUDX -49135.7 484.025 252693 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 1984.3025 4653.9060 5018.5725 1279.4154 -39.7063 2588.7116 0.0000 351302.3991 0.0000 366787.6008 0.0000 366787.6008 366787.6008 0.0000 LINE MINIMIZER BRACKET: DX 3.65161e-06 0.000189305 DU -0.00714191 24.1018 DUDX -4466.11 484.025 252693 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 1984.3592 4653.9839 5019.0169 1279.4559 -39.7054 2588.6935 0.0000 351301.7899 0.0000 366787.5939 0.0000 366787.5939 366787.5939 0.0000 LINE MINIMIZER BRACKET: DX 3.65161e-07 0.000189305 DU -0.000222071 24.1018 DUDX -10.8462 484.025 252693 LINE MINIMIZER REDUCING GRADIENT FROM 417934 TO 417.934 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 1980.8888 4653.2097 5010.2153 1286.7487 -39.6504 2589.1640 0.0000 351257.3097 0.0000 366737.8858 0.0000 366737.8858 366737.8858 0.0000 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0331829 s/step 0.384062 days/ns 93.1172 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 1991.1164 4662.0564 5036.3427 1298.1044 -39.5909 2595.7450 0.0000 351213.2336 0.0000 366757.0077 0.0000 366757.0077 366757.0077 0.0000 LINE MINIMIZER BRACKET: DX 0.000204675 0.000204675 DU -49.7081 19.1219 DUDX -417934 -71658.8 256226 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 1981.9143 4654.3085 5013.0766 1288.8776 -39.6378 2590.0658 0.0000 351247.7094 0.0000 366736.3143 0.0000 366736.3143 366736.3143 0.0000 LINE MINIMIZER BRACKET: DX 4.44221e-05 0.000160253 DU -1.57148 20.6934 DUDX -71658.8 741.323 256226 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 1981.7826 4654.1782 5012.7179 1288.6562 -39.6391 2589.9626 0.0000 351248.6681 0.0000 366736.3266 0.0000 366736.3266 366736.3266 0.0000 LINE MINIMIZER BRACKET: DX 4.44221e-06 0.000160253 DU -0.0122382 20.6934 DUDX -6462.77 741.323 256226 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 1981.9000 4654.2945 5013.0378 1288.8541 -39.6380 2590.0547 0.0000 351247.8101 0.0000 366736.3132 0.0000 366736.3132 366736.3132 0.0000 LINE MINIMIZER BRACKET: DX 3.97127e-06 4.70941e-07 DU -0.0133455 0.00110724 DUDX -6462.77 -22.0697 741.323 LINE MINIMIZER REDUCING GRADIENT FROM 448907 TO 448.907 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 1985.5566 4660.6325 5015.0410 1289.6684 -39.5890 2579.4771 0.0000 351200.6138 0.0000 366691.4004 0.0000 366691.4004 366691.4004 0.0000 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 2003.7605 4677.2364 5078.1339 1295.1911 -39.5354 2574.6408 0.0000 351153.9194 0.0000 366743.3466 0.0000 366743.3466 366743.3466 0.0000 LINE MINIMIZER BRACKET: DX 0.0002065 0.0002065 DU -44.9128 51.9462 DUDX -448907 15752.4 488069 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 1984.5412 4659.5353 5012.1129 1289.3757 -39.5941 2580.2776 0.0000 351205.3113 0.0000 366691.5598 0.0000 366691.5598 366691.5598 0.0000 LINE MINIMIZER BRACKET: DX 2.065e-05 0.0002065 DU -0.159386 51.9462 DUDX -31185.8 15752.4 488069 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 1985.1997 4660.2528 5013.9902 1289.5649 -39.5907 2579.7393 0.0000 351202.1900 0.0000 366691.3462 0.0000 366691.3462 366691.3462 0.0000 LINE MINIMIZER BRACKET: DX 1.37204e-05 6.92957e-06 DU -0.213607 0.0542205 DUDX -31185.8 -6.98161 15752.4 LINE MINIMIZER REDUCING GRADIENT FROM 359212 TO 359.212 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 1990.1595 4659.1246 5026.1721 1293.6841 -39.5212 2563.3851 0.0000 351149.4788 0.0000 366642.4830 0.0000 366642.4830 366642.4830 0.0000 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 2014.7710 4672.1015 5098.8378 1304.1832 -39.4459 2553.4825 0.0000 351097.3817 0.0000 366701.3118 0.0000 366701.3118 366701.3118 0.0000 LINE MINIMIZER BRACKET: DX 0.000288936 0.000288936 DU -48.8632 58.8287 DUDX -359212 19730.4 385947 PRESSURE: 810 0 0 0 0 0 0 0 0 0 GPRESSURE: 810 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 810 1988.7865 4658.6031 5022.1500 1292.9857 -39.5284 2564.7320 0.0000 351154.7232 0.0000 366642.4522 0.0000 366642.4522 366642.4522 0.0000 LINE MINIMIZER BRACKET: DX 0.000260043 2.88936e-05 DU -48.8941 0.030873 DUDX -359212 -17607 19730.4 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 1989.4093 4658.8314 5023.9703 1293.3069 -39.5250 2564.0891 0.0000 351152.2505 0.0000 366642.3325 0.0000 366642.3325 366642.3325 0.0000 LINE MINIMIZER BRACKET: DX 1.36203e-05 1.52734e-05 DU -0.119627 0.1505 DUDX -17607 17.0035 19730.4 LINE MINIMIZER REDUCING GRADIENT FROM 448050 TO 448.05 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 1995.3716 4661.6922 5025.5971 1303.2824 -39.4751 2551.8976 0.0000 351096.8514 0.0000 366595.2172 0.0000 366595.2172 366595.2172 0.0000 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 2025.3925 4680.2413 5094.7314 1320.4746 -39.4189 2546.2280 0.0000 351042.1511 0.0000 366669.8002 0.0000 366669.8002 366669.8002 0.0000 LINE MINIMIZER BRACKET: DX 0.000243747 0.000243747 DU -47.1153 74.5829 DUDX -448050 59258.8 549901 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 1993.4401 4660.5449 5021.8152 1301.7351 -39.4813 2552.9922 0.0000 351103.3154 0.0000 366594.3616 0.0000 366594.3616 366594.3616 0.0000 LINE MINIMIZER BRACKET: DX 0.000215151 2.8596e-05 DU -47.971 0.855678 DUDX -448050 526.063 59258.8 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 1992.2043 4659.8239 5019.5882 1300.6366 -39.4859 2553.8747 0.0000 351108.1857 0.0000 366594.8275 0.0000 366594.8275 366594.8275 0.0000 LINE MINIMIZER BRACKET: DX 2.15151e-05 2.8596e-05 DU -0.465957 0.855678 DUDX -43826.6 526.063 59258.8 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 1993.3081 4660.4673 5021.5685 1301.6227 -39.4818 2553.0782 0.0000 351103.8021 0.0000 366594.3651 0.0000 366594.3651 366594.3651 0.0000 LINE MINIMIZER BRACKET: DX 2.15151e-06 2.8596e-05 DU -0.00356264 0.855678 DUDX -3902.97 526.063 59258.8 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 1993.4241 4660.5354 5021.7852 1301.7215 -39.4814 2553.0025 0.0000 351103.3743 0.0000 366594.3617 0.0000 366594.3617 366594.3617 0.0000 LINE MINIMIZER BRACKET: DX 2.59362e-07 2.8596e-05 DU -0.000156268 0.855678 DUDX -7.7793 526.063 59258.8 LINE MINIMIZER REDUCING GRADIENT FROM 417895 TO 417.895 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 1987.7630 4670.0705 5034.9464 1297.2135 -39.4999 2538.9917 0.0000 351050.3194 0.0000 366539.8047 0.0000 366539.8047 366539.8047 0.0000 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 2004.0287 4691.8388 5106.3907 1297.6378 -39.5126 2532.5848 0.0000 350997.9417 0.0000 366590.9100 0.0000 366590.9100 366590.9100 0.0000 LINE MINIMIZER BRACKET: DX 0.000253981 0.000253981 DU -54.557 51.1053 DUDX -417895 -9323.68 413687 PRESSURE: 820 0 0 0 0 0 0 0 0 0 GPRESSURE: 820 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 820 1988.4033 4671.6971 5039.4040 1297.0331 -39.5014 2538.0110 0.0000 351045.0490 0.0000 366540.0960 0.0000 366540.0960 366540.0960 0.0000 LINE MINIMIZER BRACKET: DX 0.000253981 2.53981e-05 DU -54.557 0.291342 DUDX -417895 -9323.68 32369.8 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 1987.8875 4670.4245 5035.8949 1297.1688 -39.5002 2538.7652 0.0000 351049.1366 0.0000 366539.7773 0.0000 366539.7773 366539.7773 0.0000 LINE MINIMIZER BRACKET: DX 5.69384e-06 1.97042e-05 DU -0.0274162 0.318758 DUDX -9323.68 8.97456 32369.8 LINE MINIMIZER REDUCING GRADIENT FROM 443639 TO 443.639 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 1986.9832 4680.4378 5034.8954 1298.8553 -39.5128 2530.7649 0.0000 350997.2075 0.0000 366489.6313 0.0000 366489.6313 366489.6313 0.0000 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 2005.9184 4702.3511 5094.6368 1307.0553 -39.5214 2529.2821 0.0000 350945.9735 0.0000 366545.6958 0.0000 366545.6958 366545.6958 0.0000 LINE MINIMIZER BRACKET: DX 0.000234262 0.000234262 DU -50.1459 56.0645 DUDX -443639 14663.9 461974 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 1986.1789 4678.9021 5032.2124 1298.3938 -39.5118 2531.2745 0.0000 351002.3711 0.0000 366489.8210 0.0000 366489.8210 366489.8210 0.0000 LINE MINIMIZER BRACKET: DX 2.34262e-05 0.000234262 DU -0.189713 56.0645 DUDX -30831.1 14663.9 461974 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 1986.7024 4679.9302 5033.9645 1298.6995 -39.5125 2530.9220 0.0000 350998.8699 0.0000 366489.5760 0.0000 366489.5760 366489.5760 0.0000 LINE MINIMIZER BRACKET: DX 1.58804e-05 7.54585e-06 DU -0.245055 0.0553425 DUDX -30831.1 26.8554 14663.9 LINE MINIMIZER REDUCING GRADIENT FROM 433908 TO 433.908 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 1983.1024 4687.7024 5029.4182 1304.9321 -39.5038 2521.2407 0.0000 350947.4990 0.0000 366434.3909 0.0000 366434.3909 366434.3909 0.0000 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 1995.7573 4706.9462 5080.6412 1316.3572 -39.4907 2518.0833 0.0000 350896.7929 0.0000 366475.0875 0.0000 366475.0875 366475.0875 0.0000 LINE MINIMIZER BRACKET: DX 0.000235888 0.000235888 DU -55.185 40.6965 DUDX -433908 -32128.1 378005 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 1983.6353 4689.1105 5032.0023 1305.8406 -39.5027 2520.6291 0.0000 350942.3990 0.0000 366434.1141 0.0000 366434.1141 366434.1141 0.0000 LINE MINIMIZER BRACKET: DX 2.35888e-05 0.000212299 DU -0.276833 40.9734 DUDX -32128.1 8607.06 378005 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 1983.5090 4688.8030 5031.4089 1305.6441 -39.5030 2520.7531 0.0000 350943.4777 0.0000 366434.0929 0.0000 366434.0929 366434.0929 0.0000 LINE MINIMIZER BRACKET: DX 1.85986e-05 4.99022e-06 DU -0.298085 0.0212517 DUDX -32128.1 -17.7429 8607.06 LINE MINIMIZER REDUCING GRADIENT FROM 489409 TO 489.409 PRESSURE: 830 0 0 0 0 0 0 0 0 0 GPRESSURE: 830 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 830 1975.6050 4693.1775 5041.2486 1306.1586 -39.5054 2504.9625 0.0000 350892.2532 0.0000 366373.9001 0.0000 366373.9001 366373.9001 0.0000 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 1985.3029 4708.0801 5097.2233 1310.2658 -39.5031 2495.1744 0.0000 350841.6945 0.0000 366398.2379 0.0000 366398.2379 366398.2379 0.0000 LINE MINIMIZER BRACKET: DX 0.000207643 0.000207643 DU -60.1927 24.3378 DUDX -489409 -87945.2 322188 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 1976.1991 4695.4838 5049.3139 1306.7357 -39.5053 2502.3514 0.0000 350881.3588 0.0000 366371.9375 0.0000 366371.9375 366371.9375 0.0000 LINE MINIMIZER BRACKET: DX 4.45059e-05 0.000163137 DU -1.96261 26.3004 DUDX -87945.2 -141.433 322188 LINE MINIMIZER REDUCING GRADIENT FROM 601550 TO 601.55 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 1975.0188 4694.4244 5045.8949 1313.1474 -39.5025 2498.5461 0.0000 350829.4312 0.0000 366316.9604 0.0000 366316.9604 366316.9604 0.0000 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 1990.9516 4703.6873 5094.5033 1324.3340 -39.4952 2501.1990 0.0000 350778.1745 0.0000 366353.3545 0.0000 366353.3545 366353.3545 0.0000 LINE MINIMIZER BRACKET: DX 0.000168892 0.000168892 DU -54.9772 36.3941 DUDX -601550 -52017.8 479891 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 1975.8440 4694.8836 5048.4718 1314.0516 -39.5020 2498.5146 0.0000 350824.2740 0.0000 366316.5377 0.0000 366316.5377 366316.5377 0.0000 LINE MINIMIZER BRACKET: DX 1.68892e-05 0.000152003 DU -0.422636 36.8168 DUDX -52017.8 2018.39 479891 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 1975.7538 4694.8331 5048.1908 1313.9590 -39.5020 2498.5148 0.0000 350824.7899 0.0000 366316.5393 0.0000 366316.5393 366316.5393 0.0000 LINE MINIMIZER BRACKET: DX 1.68892e-06 0.000152003 DU -0.00162968 36.8168 DUDX -3376.85 2018.39 479891 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 1975.8133 4694.8664 5048.3762 1314.0202 -39.5020 2498.5146 0.0000 350824.4488 0.0000 366316.5375 0.0000 366316.5375 366316.5375 0.0000 LINE MINIMIZER BRACKET: DX 1.11759e-06 5.71327e-07 DU -0.00184749 0.000217813 DUDX -3376.85 193.506 2018.39 LINE MINIMIZER REDUCING GRADIENT FROM 490190 TO 490.19 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 1970.5741 4693.6943 5063.5609 1308.6699 -39.5097 2500.4708 0.0000 350771.3955 0.0000 366268.8559 0.0000 366268.8559 366268.8559 0.0000 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 1981.8904 4702.5263 5145.6834 1309.5727 -39.5127 2509.0398 0.0000 350719.0816 0.0000 366328.2815 0.0000 366328.2815 366328.2815 0.0000 LINE MINIMIZER BRACKET: DX 0.00020806 0.00020806 DU -47.6816 59.4255 DUDX -490190 31559.7 534567 PRESSURE: 840 0 0 0 0 0 0 0 0 0 GPRESSURE: 840 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 840 1970.3522 4693.3645 5058.9569 1308.9240 -39.5091 2499.9817 0.0000 350776.6690 0.0000 366268.7393 0.0000 366268.7393 366268.7393 0.0000 LINE MINIMIZER BRACKET: DX 0.000187254 2.0806e-05 DU -47.7982 0.116674 DUDX -490190 -20330.2 31559.7 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 1970.4194 4693.4818 5060.6804 1308.8170 -39.5093 2500.1655 0.0000 350774.6017 0.0000 366268.6565 0.0000 366268.6565 366268.6565 0.0000 LINE MINIMIZER BRACKET: DX 8.1539e-06 1.26521e-05 DU -0.0827465 0.199421 DUDX -20330.2 35.4438 31559.7 LINE MINIMIZER REDUCING GRADIENT FROM 601288 TO 601.288 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 1960.1482 4695.8280 5063.3062 1310.5341 -39.5070 2502.3005 0.0000 350719.5899 0.0000 366212.2000 0.0000 366212.2000 366212.2000 0.0000 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 1965.2351 4708.6987 5121.2847 1316.1163 -39.4998 2511.4483 0.0000 350665.3471 0.0000 366248.6305 0.0000 366248.6305 366248.6305 0.0000 LINE MINIMIZER BRACKET: DX 0.000170714 0.000170714 DU -56.4566 36.4305 DUDX -601288 -55823.7 479619 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 1959.9594 4696.6713 5066.8034 1310.9358 -39.5064 2502.9183 0.0000 350713.9288 0.0000 366211.7105 0.0000 366211.7105 366211.7105 0.0000 LINE MINIMIZER BRACKET: DX 1.76988e-05 0.000153016 DU -0.489482 36.92 DUDX -55823.7 591.844 479619 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 626283 TO 626.283 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 1965.5085 4671.4479 5319.0627 1326.2786 -39.5186 2493.0110 0.0000 350706.2444 0.0000 366442.0345 0.0000 366442.0345 366442.0345 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000468419 DU 0 230.324 DUDX -626283 -626283 1.50968e+06 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 1954.5469 4686.3576 5052.2256 1309.8080 -39.5094 2498.2905 0.0000 350711.7260 0.0000 366173.4451 0.0000 366173.4451 366173.4451 0.0000 LINE MINIMIZER BRACKET: DX 0.000131201 0.000337218 DU -38.2654 268.589 DUDX -626283 34340.2 1.50968e+06 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 1954.8438 4687.2799 5050.4408 1309.7215 -39.5091 2498.6904 0.0000 350711.9442 0.0000 366173.4115 0.0000 366173.4115 366173.4115 0.0000 LINE MINIMIZER BRACKET: DX 0.000118081 1.31201e-05 DU -38.299 0.0335403 DUDX -626283 -29363.3 34340.2 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 1954.7005 4686.8526 5051.1749 1309.7559 -39.5093 2498.5047 0.0000 350711.8439 0.0000 366173.3232 0.0000 366173.3232 366173.3232 0.0000 LINE MINIMIZER BRACKET: DX 6.03468e-06 7.08545e-06 DU -0.0883151 0.121855 DUDX -29363.3 -0.783953 34340.2 LINE MINIMIZER REDUCING GRADIENT FROM 337540 TO 337.54 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 1973.4279 4678.5181 5200.2938 1320.5796 -39.5505 2456.8736 0.0000 350697.1408 0.0000 366287.2833 0.0000 366287.2833 366287.2833 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000611308 DU 0 113.96 DUDX -337540 -337540 693367 PRESSURE: 850 0 0 0 0 0 0 0 0 0 GPRESSURE: 850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 850 1947.3631 4679.6076 5053.2299 1309.5209 -39.5222 2483.1191 0.0000 350707.0592 0.0000 366140.3775 0.0000 366140.3775 366140.3775 0.0000 LINE MINIMIZER BRACKET: DX 0.000196905 0.000414403 DU -32.9457 146.906 DUDX -337540 3258.87 693367 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 1947.5250 4680.1367 5051.0189 1309.3834 -39.5209 2484.5706 0.0000 350707.5359 0.0000 366140.6496 0.0000 366140.6496 366140.6496 0.0000 LINE MINIMIZER BRACKET: DX 1.96905e-05 0.000414403 DU -0.272027 146.906 DUDX -30861.8 3258.87 693367 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 1947.3735 4679.6586 5052.9887 1309.5055 -39.5221 2483.2634 0.0000 350707.1076 0.0000 366140.3753 0.0000 366140.3753 366140.3753 0.0000 LINE MINIMIZER BRACKET: DX 1.77215e-05 1.96905e-06 DU -0.274311 0.00228441 DUDX -30861.8 -152.301 3258.87 LINE MINIMIZER REDUCING GRADIENT FROM 306570 TO 306.57 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 1982.1339 4665.5224 5103.0831 1304.3722 -39.5640 2455.0294 0.0000 350686.2665 0.0000 366156.8437 0.0000 366156.8437 366156.8437 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000560962 DU 0 16.4684 DUDX -306570 -306570 362651 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 1951.7259 4667.9755 5050.0116 1304.7303 -39.5411 2468.8047 0.0000 350697.5385 0.0000 366101.2455 0.0000 366101.2455 366101.2455 0.0000 LINE MINIMIZER BRACKET: DX 0.000255969 0.000304993 DU -39.1297 55.5982 DUDX -306570 852.014 362651 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 1950.4225 4668.7477 5048.3425 1305.0215 -39.5392 2470.1303 0.0000 350698.4905 0.0000 366101.6160 0.0000 366101.6160 366101.6160 0.0000 LINE MINIMIZER BRACKET: DX 2.55969e-05 0.000304993 DU -0.370447 55.5982 DUDX -29841 852.014 362651 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 1951.5869 4668.0488 5049.8250 1304.7576 -39.5409 2468.9361 0.0000 350697.6335 0.0000 366101.2471 0.0000 366101.2471 366101.2471 0.0000 LINE MINIMIZER BRACKET: DX 2.55969e-06 0.000304993 DU -0.00156092 55.5982 DUDX -2214.67 852.014 362651 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 1951.6852 4667.9968 5049.9568 1304.7382 -39.5410 2468.8430 0.0000 350697.5667 0.0000 366101.2457 0.0000 366101.2457 366101.2457 0.0000 LINE MINIMIZER BRACKET: DX 7.45951e-07 0.000304993 DU -0.000178981 55.5982 DUDX -41.6272 852.014 362651 LINE MINIMIZER REDUCING GRADIENT FROM 326406 TO 326.406 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 1974.1847 4647.4554 5078.9708 1303.1763 -39.5470 2453.5171 0.0000 350672.8475 0.0000 366090.6048 0.0000 366090.6048 366090.6048 0.0000 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 2050.4743 4658.4824 5249.0930 1315.2717 -39.5550 2450.5536 0.0000 350648.5421 0.0000 366332.8621 0.0000 366332.8621 366332.8621 0.0000 LINE MINIMIZER BRACKET: DX 0.000445767 0.000445767 DU -10.6409 242.257 DUDX -326406 267555 814746 PRESSURE: 860 0 0 0 0 0 0 0 0 0 GPRESSURE: 860 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 860 1957.2066 4652.9952 5046.6198 1302.1860 -39.5440 2459.0216 0.0000 350684.1432 0.0000 366062.6283 0.0000 366062.6283 366062.6283 0.0000 LINE MINIMIZER BRACKET: DX 0.00024114 0.000204627 DU -38.6174 27.9766 DUDX -326406 3494.59 267555 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 1955.9502 4654.0841 5044.8599 1302.2598 -39.5437 2459.8411 0.0000 350685.4804 0.0000 366062.9317 0.0000 366062.9317 366062.9317 0.0000 LINE MINIMIZER BRACKET: DX 2.4114e-05 0.000204627 DU -0.303484 27.9766 DUDX -28677.3 3494.59 267555 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 1957.0625 4653.1091 5046.4068 1302.1920 -39.5439 2459.1089 0.0000 350684.2883 0.0000 366062.6236 0.0000 366062.6236 366062.6236 0.0000 LINE MINIMIZER BRACKET: DX 2.14937e-05 2.62029e-06 DU -0.308117 0.00463239 DUDX -28677.3 10.9471 3494.59 LINE MINIMIZER REDUCING GRADIENT FROM 309267 TO 309.267 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 1960.8782 4647.6859 5109.2812 1295.7534 -39.5263 2437.7074 0.0000 350656.1177 0.0000 366067.8974 0.0000 366067.8974 366067.8974 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000434266 DU 0 5.27374 DUDX -309267 -309267 328993 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 1954.2455 4646.7937 5054.0232 1297.0878 -39.5350 2447.0952 0.0000 350670.6755 0.0000 366030.3858 0.0000 366030.3858 366030.3858 0.0000 LINE MINIMIZER BRACKET: DX 0.000208929 0.000225337 DU -32.2379 37.5116 DUDX -309267 1056.58 328993 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 1954.1418 4647.1164 5051.3523 1297.4304 -39.5359 2448.1515 0.0000 350672.0318 0.0000 366030.6884 0.0000 366030.6884 366030.6884 0.0000 LINE MINIMIZER BRACKET: DX 2.08929e-05 0.000225337 DU -0.302602 37.5116 DUDX -30027.9 1056.58 328993 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 1954.2312 4646.8229 5053.7370 1297.1204 -39.5351 2447.1994 0.0000 350670.8109 0.0000 366030.3866 0.0000 366030.3866 366030.3866 0.0000 LINE MINIMIZER BRACKET: DX 2.08929e-06 0.000225337 DU -0.000854228 37.5116 DUDX -2051.13 1056.58 328993 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 1954.2402 4646.8042 5053.9196 1297.0995 -39.5351 2447.1327 0.0000 350670.7251 0.0000 366030.3861 0.0000 366030.3861 366030.3861 0.0000 LINE MINIMIZER BRACKET: DX 7.53188e-07 0.000225337 DU -0.000373677 37.5116 DUDX -63.7255 1056.58 328993 LINE MINIMIZER REDUCING GRADIENT FROM 321260 TO 321.26 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 1962.7543 4642.0167 5070.6465 1310.5070 -39.4835 2439.6126 0.0000 350640.4996 0.0000 366026.5533 0.0000 366026.5533 366026.5533 0.0000 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 2006.6009 4661.3812 5211.5851 1335.0777 -39.4319 2443.6115 0.0000 350610.6856 0.0000 366229.5101 0.0000 366229.5101 366229.5101 0.0000 LINE MINIMIZER BRACKET: DX 0.000370553 0.000370553 DU -3.83283 202.957 DUDX -321260 281445 804531 PRESSURE: 870 0 0 0 0 0 0 0 0 0 GPRESSURE: 870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 870 1954.2627 4641.3793 5045.0651 1302.5739 -39.5083 2441.8222 0.0000 350655.0243 0.0000 366000.6191 0.0000 366000.6191 366000.6191 0.0000 LINE MINIMIZER BRACKET: DX 0.000191844 0.000178709 DU -29.767 25.9342 DUDX -321260 5131.66 281445 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 1953.8372 4641.6396 5044.1646 1301.8820 -39.5110 2442.2167 0.0000 350656.5901 0.0000 366000.8192 0.0000 366000.8192 366000.8192 0.0000 LINE MINIMIZER BRACKET: DX 1.91844e-05 0.000178709 DU -0.200071 25.9342 DUDX -25964.6 5131.66 281445 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 1954.1860 4641.4178 5044.8908 1302.4577 -39.5088 2441.8852 0.0000 350655.2832 0.0000 366000.6118 0.0000 366000.6118 366000.6118 0.0000 LINE MINIMIZER BRACKET: DX 1.6021e-05 3.16339e-06 DU -0.207372 0.00730111 DUDX -25964.6 25.8869 5131.66 LINE MINIMIZER REDUCING GRADIENT FROM 291653 TO 291.653 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 1957.9816 4640.0645 5050.1064 1304.3049 -39.4957 2431.1842 0.0000 350626.3129 0.0000 365970.4589 0.0000 365970.4589 365970.4589 0.0000 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 1987.0476 4655.3706 5134.9363 1314.7514 -39.4829 2426.9218 0.0000 350597.6898 0.0000 366077.2347 0.0000 366077.2347 366077.2347 0.0000 LINE MINIMIZER BRACKET: DX 0.000341414 0.000341414 DU -30.153 106.776 DUDX -291653 114127 509768 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 1954.3543 4638.7677 5040.4034 1302.9203 -39.4993 2433.5459 0.0000 350634.4438 0.0000 365964.9361 0.0000 365964.9361 365964.9361 0.0000 LINE MINIMIZER BRACKET: DX 0.000245179 9.62351e-05 DU -35.6758 5.52278 DUDX -291653 456.309 114127 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 1953.7508 4638.6484 5038.9573 1302.6765 -39.5003 2434.2295 0.0000 350636.5203 0.0000 365965.2824 0.0000 365965.2824 365965.2824 0.0000 LINE MINIMIZER BRACKET: DX 2.45179e-05 9.62351e-05 DU -0.346278 5.52278 DUDX -28670.9 456.309 114127 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 1954.2881 4638.7519 5040.2399 1302.8940 -39.4994 2433.6128 0.0000 350634.6512 0.0000 365964.9384 0.0000 365964.9384 365964.9384 0.0000 LINE MINIMIZER BRACKET: DX 2.45179e-06 9.62351e-05 DU -0.00228172 5.52278 DUDX -2454.55 456.309 114127 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 1954.3433 4638.7650 5040.3762 1302.9160 -39.4994 2433.5569 0.0000 350634.4776 0.0000 365964.9357 0.0000 365964.9357 365964.9357 0.0000 LINE MINIMIZER BRACKET: DX 2.04847e-06 4.03323e-07 DU -0.00270953 0.000427804 DUDX -2454.55 -22.4812 456.309 LINE MINIMIZER REDUCING GRADIENT FROM 278015 TO 278.015 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 1953.0893 4641.4746 5050.6172 1298.2391 -39.5062 2426.5296 0.0000 350607.6390 0.0000 365938.0826 0.0000 365938.0826 365938.0826 0.0000 PRESSURE: 880 0 0 0 0 0 0 0 0 0 GPRESSURE: 880 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 880 1969.8179 4656.9102 5130.9905 1300.1645 -39.5129 2424.2936 0.0000 350581.0450 0.0000 366023.7086 0.0000 366023.7086 366023.7086 0.0000 LINE MINIMIZER BRACKET: DX 0.000295911 0.000295911 DU -26.8531 85.626 DUDX -278015 99265.7 477081 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 1951.6158 4639.5411 5041.2716 1298.8294 -39.5045 2427.9013 0.0000 350614.6268 0.0000 365934.2816 0.0000 365934.2816 365934.2816 0.0000 LINE MINIMIZER BRACKET: DX 0.000218617 7.72944e-05 DU -30.6541 3.80103 DUDX -278015 -834.698 99265.7 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 1951.7073 4639.6954 5041.9887 1298.7501 -39.5046 2427.7494 0.0000 350613.9261 0.0000 365934.3125 0.0000 365934.3125 365934.3125 0.0000 LINE MINIMIZER BRACKET: DX 0.000218617 7.72944e-06 DU -30.6541 0.030915 DUDX -278015 -834.698 9144.94 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 1951.6244 4639.5562 5041.3411 1298.8213 -39.5045 2427.8860 0.0000 350614.5562 0.0000 365934.2807 0.0000 365934.2807 365934.2807 0.0000 LINE MINIMIZER BRACKET: DX 7.72944e-07 6.9565e-06 DU -0.000891744 0.0318067 DUDX -834.698 162.705 9144.94 LINE MINIMIZER REDUCING GRADIENT FROM 314398 TO 314.398 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 1952.2955 4637.2197 5034.5776 1305.2513 -39.4952 2431.4563 0.0000 350587.7472 0.0000 365909.0524 0.0000 365909.0524 365909.0524 0.0000 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 1965.5217 4644.4068 5089.4553 1316.3096 -39.4847 2439.3683 0.0000 350561.1585 0.0000 365976.7355 0.0000 365976.7355 365976.7355 0.0000 LINE MINIMIZER BRACKET: DX 0.0002338 0.0002338 DU -25.2282 67.6831 DUDX -314398 94813.8 480328 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 1951.0079 4636.9203 5030.4322 1303.3303 -39.4974 2430.2323 0.0000 350593.9969 0.0000 365906.4225 0.0000 365906.4225 365906.4225 0.0000 LINE MINIMIZER BRACKET: DX 0.000179124 5.46752e-05 DU -27.8581 2.62989 DUDX -314398 1168.71 94813.8 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 1950.7356 4636.9351 5029.8201 1302.7561 -39.4982 2429.8830 0.0000 350596.0469 0.0000 365906.6785 0.0000 365906.6785 365906.6785 0.0000 LINE MINIMIZER BRACKET: DX 1.79124e-05 5.46752e-05 DU -0.255957 2.62989 DUDX -29790 1168.71 94813.8 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 1950.9774 4636.9193 5030.3543 1303.2716 -39.4975 2430.1963 0.0000 350594.2013 0.0000 365906.4226 0.0000 365906.4226 365906.4226 0.0000 LINE MINIMIZER BRACKET: DX 1.79124e-06 5.46752e-05 DU -6.32062e-05 2.62989 DUDX -1921.01 1168.71 94813.8 LINE MINIMIZER REDUCING GRADIENT FROM 239558 TO 239.558 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 1948.0887 4631.5780 5039.6811 1299.2891 -39.5035 2430.5482 0.0000 350568.3383 0.0000 365878.0200 0.0000 365878.0200 365878.0200 0.0000 PRESSURE: 890 0 0 0 0 0 0 0 0 0 GPRESSURE: 890 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 890 1955.1796 4633.8691 5096.3607 1299.5576 -39.5083 2434.9303 0.0000 350542.6590 0.0000 365923.0482 0.0000 365923.0482 365923.0482 0.0000 LINE MINIMIZER BRACKET: DX 0.000273458 0.000273458 DU -28.4026 45.0281 DUDX -239558 31324.4 296606 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 1947.9027 4631.8068 5036.1538 1299.5341 -39.5028 2430.3018 0.0000 350571.3262 0.0000 365877.5225 0.0000 365877.5225 365877.5225 0.0000 LINE MINIMIZER BRACKET: DX 0.000241776 3.16812e-05 DU -28.9001 0.497533 DUDX -239558 124.928 31324.4 LINE MINIMIZER REDUCING GRADIENT FROM 235579 TO 235.579 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 1946.9667 4625.2815 5038.1641 1297.0592 -39.4982 2432.8128 0.0000 350545.6020 0.0000 365846.3881 0.0000 365846.3881 365846.3881 0.0000 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 1955.5659 4625.8133 5077.8082 1298.0400 -39.4922 2438.8130 0.0000 350520.0416 0.0000 365876.5897 0.0000 365876.5897 365876.5897 0.0000 LINE MINIMIZER BRACKET: DX 0.000254217 0.000254217 DU -31.1344 30.2016 DUDX -235579 -5567.96 246272 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 1947.3952 4625.0200 5040.3459 1296.9966 -39.4976 2433.2566 0.0000 350543.0378 0.0000 365846.5546 0.0000 365846.5546 365846.5546 0.0000 LINE MINIMIZER BRACKET: DX 0.000254217 2.54217e-05 DU -31.1344 0.166457 DUDX -235579 -5567.96 18751.6 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 1947.0568 4625.2151 5038.6317 1297.0418 -39.4980 2432.9117 0.0000 350545.0120 0.0000 365846.3710 0.0000 365846.3710 365846.3710 0.0000 LINE MINIMIZER BRACKET: DX 5.84143e-06 1.95803e-05 DU -0.0171218 0.183579 DUDX -5567.96 2.09076 18751.6 LINE MINIMIZER REDUCING GRADIENT FROM 333671 TO 333.671 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 1950.5533 4616.5687 5033.7681 1302.5039 -39.4802 2440.1364 0.0000 350518.5446 0.0000 365822.5948 0.0000 365822.5948 365822.5948 0.0000 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 1963.6039 4613.6385 5075.0693 1311.1498 -39.4611 2450.4879 0.0000 350492.2479 0.0000 365866.7363 0.0000 365866.7363 365866.7363 0.0000 LINE MINIMIZER BRACKET: DX 0.000173563 0.000173563 DU -23.7762 44.1415 DUDX -333671 58793.8 450172 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 1949.4334 4617.5006 5031.5350 1301.4799 -39.4830 2438.8528 0.0000 350522.5073 0.0000 365821.8261 0.0000 365821.8261 365821.8261 0.0000 LINE MINIMIZER BRACKET: DX 0.000147502 2.60607e-05 DU -24.5449 0.768733 DUDX -333671 154.712 58793.8 LINE MINIMIZER REDUCING GRADIENT FROM 230992 TO 230.992 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 1947.7352 4611.0292 5030.8906 1303.0805 -39.4773 2447.0131 0.0000 350495.6436 0.0000 365795.9148 0.0000 365795.9148 365795.9148 0.0000 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0337965 s/step 0.391163 days/ns 93.1172 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 1954.9100 4610.6268 5066.1742 1308.3913 -39.4702 2458.4442 0.0000 350468.9495 0.0000 365828.0257 0.0000 365828.0257 365828.0257 0.0000 LINE MINIMIZER BRACKET: DX 0.000238231 0.000238231 DU -25.9113 32.1109 DUDX -230992 13315.5 255990 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 1947.5188 4611.4025 5029.3178 1302.7534 -39.4779 2446.0510 0.0000 350498.3228 0.0000 365795.8884 0.0000 365795.8884 365795.8884 0.0000 LINE MINIMIZER BRACKET: DX 0.000214408 2.38231e-05 DU -25.9377 0.026451 DUDX -230992 -11061.2 13315.5 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 1947.6062 4611.2254 5029.9877 1302.8974 -39.4776 2446.4841 0.0000 350497.1056 0.0000 365795.8289 0.0000 365795.8289 365795.8289 0.0000 LINE MINIMIZER BRACKET: DX 1.08249e-05 1.29981e-05 DU -0.0595001 0.0859511 DUDX -11061.2 17.5239 13315.5 LINE MINIMIZER REDUCING GRADIENT FROM 210973 TO 210.973 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 1941.4358 4607.4028 5026.0471 1304.6420 -39.4632 2460.1427 0.0000 350469.4017 0.0000 365769.6088 0.0000 365769.6088 365769.6088 0.0000 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 1945.8806 4609.9500 5051.6705 1309.7087 -39.4476 2476.3884 0.0000 350441.8597 0.0000 365796.0104 0.0000 365796.0104 365796.0104 0.0000 LINE MINIMIZER BRACKET: DX 0.000250626 0.000250626 DU -26.2201 26.4016 DUDX -210973 1366.09 208243 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 1941.5819 4607.4980 5025.0804 1304.3167 -39.4647 2458.6615 0.0000 350472.1641 0.0000 365769.8379 0.0000 365769.8379 365769.8379 0.0000 LINE MINIMIZER BRACKET: DX 2.50626e-05 0.000250626 DU -0.229074 26.4016 DUDX -19717.1 1366.09 208243 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 1941.4456 4607.4094 5025.9370 1304.6080 -39.4634 2459.9934 0.0000 350469.6772 0.0000 365769.6073 0.0000 365769.6073 365769.6073 0.0000 LINE MINIMIZER BRACKET: DX 2.25564e-05 2.50626e-06 DU -0.230607 0.00153257 DUDX -19717.1 -739.557 1366.09 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 1941.4428 4607.4076 5025.9668 1304.6173 -39.4633 2460.0342 0.0000 350469.6019 0.0000 365769.6073 0.0000 365769.6073 365769.6073 0.0000 LINE MINIMIZER BRACKET: DX 2.25564e-05 6.85956e-07 DU -0.230607 1.37161e-05 DUDX -19717.1 -739.557 -163.191 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 1941.4456 4607.4094 5025.9370 1304.6080 -39.4634 2459.9934 0.0000 350469.6772 0.0000 365769.6073 0.0000 365769.6073 365769.6073 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 229105 TO 229.105 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 1935.9385 4602.2942 5033.5057 1306.0404 -39.4491 2474.6052 0.0000 350440.9310 0.0000 365753.8659 0.0000 365753.8659 365753.8659 0.0000 PRESSURE: 910 0 0 0 0 0 0 0 0 0 GPRESSURE: 910 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 910 1939.1239 4602.4452 5087.6581 1310.2144 -39.4340 2492.0408 0.0000 350412.3607 0.0000 365804.4090 0.0000 365804.4090 365804.4090 0.0000 LINE MINIMIZER BRACKET: DX 0.000225067 0.000225067 DU -15.7413 50.5431 DUDX -229105 82955.2 359984 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 1936.5713 4603.1683 5026.5246 1305.3726 -39.4530 2470.3640 0.0000 350448.7120 0.0000 365751.2597 0.0000 365751.2597 365751.2597 0.0000 LINE MINIMIZER BRACKET: DX 0.000164011 6.10562e-05 DU -18.3475 2.60623 DUDX -229105 2004.33 82955.2 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 1936.8503 4603.4687 5025.2511 1305.2281 -39.4541 2469.2600 0.0000 350450.8049 0.0000 365751.4089 0.0000 365751.4089 365751.4089 0.0000 LINE MINIMIZER BRACKET: DX 1.64011e-05 6.10562e-05 DU -0.14922 2.60623 DUDX -20188.6 2004.33 82955.2 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 1936.5971 4603.1971 5026.3856 1305.3574 -39.4531 2470.2529 0.0000 350448.9217 0.0000 365751.2587 0.0000 365751.2587 365751.2587 0.0000 LINE MINIMIZER BRACKET: DX 1.4761e-05 1.64011e-06 DU -0.150194 0.000974322 DUDX -20188.6 -205.613 2004.33 LINE MINIMIZER REDUCING GRADIENT FROM 246812 TO 246.812 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 1931.9428 4601.5055 5035.2154 1303.2387 -39.4564 2481.2442 0.0000 350419.7401 0.0000 365733.4303 0.0000 365733.4303 365733.4303 0.0000 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 1935.6100 4605.4960 5084.0218 1305.4322 -39.4596 2494.7385 0.0000 350390.7328 0.0000 365776.5717 0.0000 365776.5717 365776.5717 0.0000 LINE MINIMIZER BRACKET: DX 0.000200959 0.000200959 DU -17.8284 43.1414 DUDX -246812 66489.3 359333 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 1932.2141 4601.3900 5029.8485 1303.3232 -39.4557 2478.6793 0.0000 350425.9761 0.0000 365731.9756 0.0000 365731.9756 365731.9756 0.0000 LINE MINIMIZER BRACKET: DX 0.000157914 4.30448e-05 DU -19.2832 1.45477 DUDX -246812 928.026 66489.3 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 1932.4105 4601.4130 5028.3474 1303.4043 -39.4555 2477.7671 0.0000 350428.2662 0.0000 365732.1530 0.0000 365732.1530 365732.1530 0.0000 LINE MINIMIZER BRACKET: DX 1.57914e-05 4.30448e-05 DU -0.177397 1.45477 DUDX -23369.3 928.026 66489.3 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 1932.2314 4601.3908 5029.6871 1303.3301 -39.4557 2478.5874 0.0000 350426.2048 0.0000 365731.9759 0.0000 365731.9759 365731.9759 0.0000 LINE MINIMIZER BRACKET: DX 1.57914e-06 4.30448e-05 DU -0.000287265 1.45477 DUDX -1496.32 928.026 66489.3 LINE MINIMIZER REDUCING GRADIENT FROM 182621 TO 182.621 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 1931.4711 4598.0159 5026.1706 1304.6333 -39.4528 2487.9374 0.0000 350394.9750 0.0000 365703.7505 0.0000 365703.7505 365703.7505 0.0000 PRESSURE: 920 0 0 0 0 0 0 0 0 0 GPRESSURE: 920 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 920 1939.3992 4600.0217 5043.9262 1308.2726 -39.4505 2500.1203 0.0000 350363.9195 0.0000 365716.2090 0.0000 365716.2090 365716.2090 0.0000 LINE MINIMIZER BRACKET: DX 0.000267073 0.000267073 DU -28.2254 12.4585 DUDX -182621 -29108.6 121933 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 1932.3413 4597.9840 5027.9311 1305.1524 -39.4523 2490.0558 0.0000 350388.9939 0.0000 365703.0062 0.0000 365703.0062 365703.0062 0.0000 LINE MINIMIZER BRACKET: DX 5.13098e-05 0.000215764 DU -0.744297 13.2028 DUDX -29108.6 120.769 121933 LINE MINIMIZER REDUCING GRADIENT FROM 202522 TO 202.522 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 1937.2653 4593.0908 5037.5846 1302.4516 -39.4433 2499.5674 0.0000 350355.3631 0.0000 365685.8795 0.0000 365685.8795 365685.8795 0.0000 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 1949.4076 4592.6315 5087.5131 1302.1994 -39.4348 2512.0905 0.0000 350321.9165 0.0000 365726.3238 0.0000 365726.3238 365726.3238 0.0000 LINE MINIMIZER BRACKET: DX 0.000240127 0.000240127 DU -17.1266 40.4443 DUDX -202522 53824.1 277908 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 1935.5921 4593.7775 5031.8462 1302.8199 -39.4452 2497.2711 0.0000 350362.5798 0.0000 365684.4414 0.0000 365684.4414 365684.4414 0.0000 LINE MINIMIZER BRACKET: DX 0.00018849 5.16377e-05 DU -18.5648 1.43814 DUDX -202522 1646.97 53824.1 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 1935.0647 4594.0788 5030.2288 1302.9828 -39.4459 2496.4673 0.0000 350365.2165 0.0000 365684.5931 0.0000 365684.5931 365684.5931 0.0000 LINE MINIMIZER BRACKET: DX 1.8849e-05 5.16377e-05 DU -0.151689 1.43814 DUDX -17742 1646.97 53824.1 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 1935.5373 4593.8065 5031.6728 1302.8355 -39.4453 2497.1899 0.0000 350362.8440 0.0000 365684.4407 0.0000 365684.4407 365684.4407 0.0000 LINE MINIMIZER BRACKET: DX 1.69641e-05 1.8849e-06 DU -0.152438 0.000749132 DUDX -17742 -283.686 1646.97 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 1935.5487 4593.8004 5031.7087 1302.8322 -39.4452 2497.2067 0.0000 350362.7886 0.0000 365684.4401 0.0000 365684.4401 365684.4401 0.0000 LINE MINIMIZER BRACKET: DX 3.92526e-07 1.49237e-06 DU -0.000551949 0.00130108 DUDX -283.686 118.523 1646.97 LINE MINIMIZER REDUCING GRADIENT FROM 209214 TO 209.214 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 1940.6585 4593.9611 5035.0186 1299.4366 -39.4394 2504.7749 0.0000 350327.4472 0.0000 365661.8576 0.0000 365661.8576 365661.8576 0.0000 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 1952.8601 4598.8017 5072.2838 1299.8814 -39.4343 2515.1499 0.0000 350292.2933 0.0000 365691.8359 0.0000 365691.8359 365691.8359 0.0000 LINE MINIMIZER BRACKET: DX 0.000231721 0.000231721 DU -22.5825 29.9783 DUDX -209214 15036.7 244763 PRESSURE: 930 0 0 0 0 0 0 0 0 0 GPRESSURE: 930 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 930 1939.8353 4593.7341 5033.1742 1299.6023 -39.4399 2503.8926 0.0000 350330.9726 0.0000 365661.7712 0.0000 365661.7712 365661.7712 0.0000 LINE MINIMIZER BRACKET: DX 0.000208549 2.31721e-05 DU -22.6689 0.0864405 DUDX -209214 -7601.92 15036.7 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 1940.1036 4593.8050 5033.7550 1299.5425 -39.4397 2504.1854 0.0000 350329.7897 0.0000 365661.7415 0.0000 365661.7415 365661.7415 0.0000 LINE MINIMIZER BRACKET: DX 7.77217e-06 1.54e-05 DU -0.0296842 0.116125 DUDX -7601.92 -14.6295 15036.7 LINE MINIMIZER REDUCING GRADIENT FROM 200779 TO 200.779 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 1942.5131 4598.6285 5030.7850 1299.2535 -39.4295 2510.4856 0.0000 350292.1965 0.0000 365634.4325 0.0000 365634.4325 365634.4325 0.0000 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 1953.3513 4607.9354 5053.2157 1301.4899 -39.4202 2519.7169 0.0000 350254.7877 0.0000 365651.0768 0.0000 365651.0768 365651.0768 0.0000 LINE MINIMIZER BRACKET: DX 0.000243726 0.000243726 DU -27.309 16.6442 DUDX -200779 -22506.4 159429 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 1943.3862 4599.5389 5032.1812 1299.3937 -39.4283 2511.4692 0.0000 350287.5505 0.0000 365634.0914 0.0000 365634.0914 365634.0914 0.0000 LINE MINIMIZER BRACKET: DX 3.02068e-05 0.000213519 DU -0.34112 16.9854 DUDX -22506.4 -99.0396 159429 LINE MINIMIZER REDUCING GRADIENT FROM 221977 TO 221.977 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 1945.6571 4606.8704 5033.9000 1298.6080 -39.4342 2516.9933 0.0000 350247.2430 0.0000 365609.8377 0.0000 365609.8377 365609.8377 0.0000 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 1956.8635 4619.0534 5069.3738 1300.9024 -39.4408 2525.5106 0.0000 350207.1395 0.0000 365639.4024 0.0000 365639.4024 365639.4024 0.0000 LINE MINIMIZER BRACKET: DX 0.000227387 0.000227387 DU -24.2537 29.5647 DUDX -221977 10300.6 250420 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 1945.0376 4605.9180 5032.2301 1298.5486 -39.4336 2516.3077 0.0000 350251.2649 0.0000 365609.8733 0.0000 365609.8733 365609.8733 0.0000 LINE MINIMIZER BRACKET: DX 2.27387e-05 0.000227387 DU -0.0355916 29.5647 DUDX -13377.9 10300.6 250420 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 1945.3772 4606.4511 5033.1337 1298.5784 -39.4339 2516.6921 0.0000 350248.9885 0.0000 365609.7871 0.0000 365609.7871 365609.7871 0.0000 LINE MINIMIZER BRACKET: DX 1.28691e-05 9.86959e-06 DU -0.0862011 0.0506095 DUDX -13377.9 10.686 10300.6 LINE MINIMIZER REDUCING GRADIENT FROM 226266 TO 226.266 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 1950.3606 4615.5669 5030.9884 1302.9424 -39.4408 2526.3696 0.0000 350205.2096 0.0000 365591.9968 0.0000 365591.9968 365591.9968 0.0000 PRESSURE: 940 0 0 0 0 0 0 0 0 0 GPRESSURE: 940 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 940 1965.8879 4630.1537 5077.7100 1311.5145 -39.4484 2539.7147 0.0000 350161.6527 0.0000 365647.1851 0.0000 365647.1851 365647.1851 0.0000 LINE MINIMIZER BRACKET: DX 0.000233837 0.000233837 DU -17.7903 55.1883 DUDX -226266 77111.3 397046 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 1948.1620 4612.7565 5027.0340 1301.4479 -39.4390 2523.5930 0.0000 350216.2079 0.0000 365589.7624 0.0000 365589.7624 365589.7624 0.0000 LINE MINIMIZER BRACKET: DX 0.000174984 5.88528e-05 DU -20.0247 2.23445 DUDX -226266 -963.166 77111.3 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 1948.3524 4613.0220 5027.2912 1301.5853 -39.4391 2523.8603 0.0000 350215.1079 0.0000 365589.7799 0.0000 365589.7799 365589.7799 0.0000 LINE MINIMIZER BRACKET: DX 0.000174984 5.88528e-06 DU -20.0247 0.0175659 DUDX -226266 -963.166 6792.14 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 1948.1849 4612.7887 5027.0637 1301.4645 -39.4390 2523.6255 0.0000 350216.0731 0.0000 365589.7615 0.0000 365589.7615 365589.7615 0.0000 LINE MINIMIZER BRACKET: DX 7.17917e-07 5.16736e-06 DU -0.000896953 0.0184628 DUDX -963.166 -17.7656 6792.14 LINE MINIMIZER REDUCING GRADIENT FROM 207715 TO 207.715 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 1949.7737 4616.5901 5032.1224 1303.8130 -39.4200 2533.9040 0.0000 350167.0975 0.0000 365563.8806 0.0000 365563.8806 365563.8806 0.0000 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 1962.8273 4627.5358 5071.9509 1309.1124 -39.4017 2547.9179 0.0000 350118.3640 0.0000 365598.3066 0.0000 365598.3066 365598.3066 0.0000 LINE MINIMIZER BRACKET: DX 0.000272585 0.000272585 DU -25.8808 34.426 DUDX -207715 16626.2 235087 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 1949.0978 4615.8900 5030.0244 1303.4446 -39.4219 2532.7097 0.0000 350171.9849 0.0000 365563.7295 0.0000 365563.7295 365563.7295 0.0000 LINE MINIMIZER BRACKET: DX 0.000245327 2.72585e-05 DU -26.032 0.151151 DUDX -207715 -5500.86 16626.2 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 1949.2553 4616.0576 5030.5142 1303.5336 -39.4214 2533.0036 0.0000 350170.7678 0.0000 365563.7108 0.0000 365563.7108 365563.7108 0.0000 LINE MINIMIZER BRACKET: DX 6.78734e-06 2.04712e-05 DU -0.0187179 0.169869 DUDX -5500.86 14.3731 16626.2 LINE MINIMIZER REDUCING GRADIENT FROM 210432 TO 210.432 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 1951.9067 4621.0145 5049.8429 1301.2423 -39.4162 2539.3429 0.0000 350117.4756 0.0000 365541.4086 0.0000 365541.4086 365541.4086 0.0000 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 1966.9486 4634.1252 5112.4919 1302.9043 -39.4109 2549.7816 0.0000 350064.4545 0.0000 365591.2952 0.0000 365591.2952 365591.2952 0.0000 LINE MINIMIZER BRACKET: DX 0.000280623 0.000280623 DU -22.3022 49.8866 DUDX -210432 50863.9 302409 PRESSURE: 950 0 0 0 0 0 0 0 0 0 GPRESSURE: 950 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 950 1950.4037 4619.4108 5042.5949 1301.3751 -39.4173 2537.7867 0.0000 350127.8525 0.0000 365540.0065 0.0000 365540.0065 365540.0065 0.0000 LINE MINIMIZER BRACKET: DX 0.000225867 5.47562e-05 DU -23.7043 1.4021 DUDX -210432 256.199 50863.9 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 1949.9216 4618.8395 5040.0939 1301.4740 -39.4177 2537.1901 0.0000 350132.1360 0.0000 365540.2374 0.0000 365540.2374 365540.2374 0.0000 LINE MINIMIZER BRACKET: DX 2.25867e-05 5.47562e-05 DU -0.23097 1.4021 DUDX -20716.8 256.199 50863.9 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 1950.3518 4619.3513 5042.3320 1301.3838 -39.4173 2537.7259 0.0000 350128.2811 0.0000 365540.0086 0.0000 365540.0086 365540.0086 0.0000 LINE MINIMIZER BRACKET: DX 2.25867e-06 5.47562e-05 DU -0.00213327 1.4021 DUDX -1839.69 256.199 50863.9 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 1950.3981 4619.4044 5042.5668 1301.3760 -39.4173 2537.7802 0.0000 350127.8975 0.0000 365540.0058 0.0000 365540.0058 365540.0058 0.0000 LINE MINIMIZER BRACKET: DX 2.01769e-06 2.40976e-07 DU -0.00282938 0.000696117 DUDX -1839.69 32.6031 256.199 LINE MINIMIZER REDUCING GRADIENT FROM 215467 TO 215.467 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 1956.8702 4625.2889 5045.8244 1303.6860 -39.4221 2553.1775 0.0000 350070.0593 0.0000 365515.4842 0.0000 365515.4842 365515.4842 0.0000 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 1973.8253 4638.7588 5092.5925 1309.8147 -39.4264 2573.3186 0.0000 350012.4963 0.0000 365561.3800 0.0000 365561.3800 365561.3800 0.0000 LINE MINIMIZER BRACKET: DX 0.000282779 0.000282779 DU -24.5216 45.8958 DUDX -215467 39923.9 282644 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 1955.1448 4623.8614 5042.3343 1303.0638 -39.4214 2550.4408 0.0000 350079.1588 0.0000 365514.5824 0.0000 365514.5824 365514.5824 0.0000 LINE MINIMIZER BRACKET: DX 0.000238205 4.45735e-05 DU -25.4234 0.901827 DUDX -215467 519.664 39923.9 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 1954.3296 4623.1756 5040.9172 1302.7704 -39.4210 2549.0263 0.0000 350084.0240 0.0000 365514.8222 0.0000 365514.8222 365514.8222 0.0000 LINE MINIMIZER BRACKET: DX 2.38205e-05 4.45735e-05 DU -0.239828 0.901827 DUDX -20671.1 519.664 39923.9 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 1955.0599 4623.7904 5042.1784 1303.0332 -39.4213 2550.2978 0.0000 350079.6452 0.0000 365514.5836 0.0000 365514.5836 365514.5836 0.0000 LINE MINIMIZER BRACKET: DX 2.38205e-06 4.45735e-05 DU -0.00124624 0.901827 DUDX -1595.24 519.664 39923.9 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 1955.1235 4623.8437 5042.2951 1303.0561 -39.4214 2550.4051 0.0000 350079.2796 0.0000 365514.5818 0.0000 365514.5818 365514.5818 0.0000 LINE MINIMIZER BRACKET: DX 1.78855e-06 5.93505e-07 DU -0.00177904 0.000532801 DUDX -1595.24 -7.19139 519.664 LINE MINIMIZER REDUCING GRADIENT FROM 248819 TO 248.819 PRESSURE: 960 0 0 0 0 0 0 0 0 0 GPRESSURE: 960 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 960 1960.9770 4639.1798 5041.7369 1302.9677 -39.4313 2560.7737 0.0000 350017.1876 0.0000 365483.3914 0.0000 365483.3914 365483.3914 0.0000 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 1977.6860 4662.7769 5078.6703 1306.4082 -39.4398 2575.1250 0.0000 349955.3769 0.0000 365516.6035 0.0000 365516.6035 365516.6035 0.0000 LINE MINIMIZER BRACKET: DX 0.000254083 0.000254083 DU -31.1904 33.212 DUDX -248819 3810.29 257366 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 1959.8970 4637.2741 5040.1172 1302.8169 -39.4304 2559.5580 0.0000 350023.3846 0.0000 365483.6175 0.0000 365483.6175 365483.6175 0.0000 LINE MINIMIZER BRACKET: DX 2.54083e-05 0.000254083 DU -0.226069 33.212 DUDX -21575.3 3810.29 257366 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 1960.8081 4638.8889 5041.4701 1302.9429 -39.4312 2560.5889 0.0000 350018.1160 0.0000 365483.3838 0.0000 365483.3838 365483.3838 0.0000 LINE MINIMIZER BRACKET: DX 2.15991e-05 3.80922e-06 DU -0.23371 0.00764165 DUDX -21575.3 3.34619 3810.29 LINE MINIMIZER REDUCING GRADIENT FROM 219477 TO 219.477 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 1967.3875 4658.5545 5053.2323 1303.4695 -39.4374 2567.2411 0.0000 349949.6540 0.0000 365460.1015 0.0000 365460.1015 365460.1015 0.0000 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 1986.8861 4688.1428 5120.6442 1309.5771 -39.4416 2578.6940 0.0000 349881.5219 0.0000 365526.0245 0.0000 365526.0245 365526.0245 0.0000 LINE MINIMIZER BRACKET: DX 0.000305485 0.000305485 DU -23.2823 65.9229 DUDX -219477 68592.9 364040 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 1964.6739 4652.9973 5045.4884 1302.8491 -39.4361 2565.2270 0.0000 349965.8384 0.0000 365457.6378 0.0000 365457.6378 365457.6378 0.0000 LINE MINIMIZER BRACKET: DX 0.000233133 7.23518e-05 DU -25.746 2.46371 DUDX -219477 -421.838 68592.9 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 1964.9128 4653.5279 5046.1228 1302.8971 -39.4362 2565.4162 0.0000 349964.2192 0.0000 365457.6598 0.0000 365457.6598 365457.6598 0.0000 LINE MINIMIZER BRACKET: DX 0.000233133 7.23518e-06 DU -25.746 0.0220125 DUDX -219477 -421.838 6461.4 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 1964.6975 4653.0501 5045.5504 1302.8537 -39.4361 2565.2458 0.0000 349965.6763 0.0000 365457.6377 0.0000 365457.6377 365457.6377 0.0000 LINE MINIMIZER BRACKET: DX 7.23518e-07 6.51166e-06 DU -0.000155025 0.0221675 DUDX -421.838 266.303 6461.4 LINE MINIMIZER REDUCING GRADIENT FROM 247960 TO 247.96 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 1969.6220 4670.8216 5057.6938 1306.3039 -39.4262 2582.6909 0.0000 349889.4660 0.0000 365437.1720 0.0000 365437.1720 365437.1720 0.0000 PRESSURE: 970 0 0 0 0 0 0 0 0 0 GPRESSURE: 970 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 970 1989.6792 4700.0783 5127.6718 1313.8172 -39.4142 2605.3294 0.0000 349813.5536 0.0000 365510.7154 0.0000 365510.7154 365510.7154 0.0000 LINE MINIMIZER BRACKET: DX 0.000289477 0.000289477 DU -20.4657 73.5434 DUDX -247960 98009 406376 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 1966.6343 4664.4889 5047.6897 1304.8706 -39.4293 2577.0848 0.0000 349911.5678 0.0000 365432.9069 0.0000 365432.9069 365432.9069 0.0000 LINE MINIMIZER BRACKET: DX 0.000205392 8.40842e-05 DU -24.7308 4.26513 DUDX -247960 2816.1 98009 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 1966.0981 4663.0885 5046.0115 1304.5734 -39.4300 2575.7821 0.0000 349916.9701 0.0000 365433.0937 0.0000 365433.0937 365433.0937 0.0000 LINE MINIMIZER BRACKET: DX 2.05392e-05 8.40842e-05 DU -0.186821 4.26513 DUDX -21068.2 2816.1 98009 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 1966.5669 4664.3204 5047.4753 1304.8344 -39.4293 2576.9294 0.0000 349912.2061 0.0000 365432.9033 0.0000 365432.9033 365432.9033 0.0000 LINE MINIMIZER BRACKET: DX 1.81114e-05 2.42784e-06 DU -0.190412 0.00359052 DUDX -21068.2 8.46483 2816.1 LINE MINIMIZER REDUCING GRADIENT FROM 235915 TO 235.915 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 1964.1375 4694.6804 5068.9242 1308.9018 -39.4302 2590.4303 0.0000 349826.7761 0.0000 365414.4202 0.0000 365414.4202 365414.4202 0.0000 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 1977.8915 4737.6133 5169.8291 1319.7106 -39.4277 2611.4457 0.0000 349741.6595 0.0000 365518.7219 0.0000 365518.7219 365518.7219 0.0000 LINE MINIMIZER BRACKET: DX 0.000333415 0.000333415 DU -18.4831 104.302 DUDX -235915 127057 500159 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 1963.1445 4682.6782 5052.6294 1306.7348 -39.4303 2584.8551 0.0000 349856.4806 0.0000 365407.0923 0.0000 365407.0923 365407.0923 0.0000 LINE MINIMIZER BRACKET: DX 0.000217348 0.000116067 DU -25.811 7.32795 DUDX -235915 -603.217 127057 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 1963.1556 4683.8097 5053.8294 1306.9151 -39.4303 2585.3712 0.0000 349853.5079 0.0000 365407.1586 0.0000 365407.1586 365407.1586 0.0000 LINE MINIMIZER BRACKET: DX 0.000217348 1.16067e-05 DU -25.811 0.0663338 DUDX -235915 -603.217 12111.2 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 1963.1447 4682.7906 5052.7451 1306.7525 -39.4303 2584.9063 0.0000 349856.1829 0.0000 365407.0919 0.0000 365407.0919 365407.0919 0.0000 LINE MINIMIZER BRACKET: DX 1.16067e-06 1.0446e-05 DU -0.000365143 0.066699 DUDX -603.217 667.697 12111.2 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 1963.1446 4682.7524 5052.7057 1306.7465 -39.4303 2584.8889 0.0000 349856.2841 0.0000 365407.0919 0.0000 365407.0919 365407.0919 0.0000 LINE MINIMIZER BRACKET: DX 7.66197e-07 3.94473e-07 DU -0.000423987 5.8844e-05 DUDX -603.217 235.743 667.697 LINE MINIMIZER REDUCING GRADIENT FROM 220020 TO 220.02 PRESSURE: 980 0 0 0 0 0 0 0 0 0 GPRESSURE: 980 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 980 1963.9328 4708.4354 5068.2313 1319.5899 -39.4079 2604.0449 0.0000 349761.7723 0.0000 365386.5987 0.0000 365386.5987 365386.5987 0.0000 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 1986.0692 4749.6897 5157.9007 1340.1185 -39.3818 2631.4953 0.0000 349667.5886 0.0000 365493.4802 0.0000 365493.4802 365493.4802 0.0000 LINE MINIMIZER BRACKET: DX 0.00038335 0.00038335 DU -20.4931 106.881 DUDX -220020 113383 444253 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 1961.3071 4697.9618 5054.5371 1314.3675 -39.4159 2596.5925 0.0000 349793.8505 0.0000 365379.2005 0.0000 365379.2005 365379.2005 0.0000 LINE MINIMIZER BRACKET: DX 0.00025309 0.00013026 DU -27.8913 7.39822 DUDX -220020 73.666 113383 LINE MINIMIZER REDUCING GRADIENT FROM 295395 TO 295.395 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 1967.9304 4714.2237 5082.0745 1322.8638 -39.3593 2624.4880 0.0000 349697.4890 0.0000 365369.7101 0.0000 365369.7101 365369.7101 0.0000 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 1991.5210 4742.9124 5228.0620 1338.7771 -39.2995 2659.7272 0.0000 349601.4488 0.0000 365523.1491 0.0000 365523.1491 365523.1491 0.0000 LINE MINIMIZER BRACKET: DX 0.000283136 0.000283136 DU -9.49039 153.439 DUDX -295395 240601 854178 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 1962.9130 4705.5178 5056.7190 1318.2925 -39.3846 2611.3448 0.0000 349739.7411 0.0000 365355.1437 0.0000 365355.1437 365355.1437 0.0000 LINE MINIMIZER BRACKET: DX 0.000158878 0.000124257 DU -24.0568 14.5665 DUDX -295395 -3692.74 240601 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 1963.2670 4706.2791 5058.2841 1318.6883 -39.3821 2612.5957 0.0000 349735.5123 0.0000 365355.2444 0.0000 365355.2444 365355.2444 0.0000 LINE MINIMIZER BRACKET: DX 0.000158878 1.24257e-05 DU -24.0568 0.100744 DUDX -295395 -3692.74 20089.7 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 1962.9662 4705.6353 5056.9501 1318.3535 -39.3842 2611.5396 0.0000 349739.0793 0.0000 365355.1398 0.0000 365355.1398 365355.1398 0.0000 LINE MINIMIZER BRACKET: DX 1.9442e-06 1.04815e-05 DU -0.00386528 0.10461 DUDX -3692.74 18.7822 20089.7 LINE MINIMIZER REDUCING GRADIENT FROM 256649 TO 256.649 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 1968.8290 4726.8339 5082.1635 1321.0479 -39.3492 2634.2462 0.0000 349641.3524 0.0000 365335.1237 0.0000 365335.1237 365335.1237 0.0000 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 1992.6124 4760.5804 5195.8317 1330.7417 -39.3110 2664.2633 0.0000 349543.9387 0.0000 365448.6571 0.0000 365448.6571 365448.6571 0.0000 LINE MINIMIZER BRACKET: DX 0.000322877 0.000322877 DU -20.0161 113.533 DUDX -256649 138029 572858 PRESSURE: 990 0 0 0 0 0 0 0 0 0 GPRESSURE: 990 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 990 1964.7896 4718.0926 5064.0861 1319.3523 -39.3616 2625.5772 0.0000 349675.0382 0.0000 365327.5743 0.0000 365327.5743 365327.5743 0.0000 LINE MINIMIZER BRACKET: DX 0.000211473 0.000111404 DU -27.5655 7.54935 DUDX -256649 -1763.91 138029 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 1965.0978 4718.8993 5065.4370 1319.4850 -39.3604 2626.4048 0.0000 349671.6672 0.0000 365327.6306 0.0000 365327.6306 365327.6306 0.0000 LINE MINIMIZER BRACKET: DX 0.000211473 1.11404e-05 DU -27.5655 0.0562972 DUDX -256649 -1763.91 12027.5 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 1964.8283 4718.1961 5064.2552 1319.3690 -39.3615 2625.6838 0.0000 349674.6013 0.0000 365327.5722 0.0000 365327.5722 365327.5722 0.0000 LINE MINIMIZER BRACKET: DX 1.44122e-06 9.69915e-06 DU -0.00214642 0.0584436 DUDX -1763.91 18.1486 12027.5 LINE MINIMIZER REDUCING GRADIENT FROM 305485 TO 305.485 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 1972.9152 4731.9909 5079.1771 1325.4487 -39.3154 2658.4622 0.0000 349574.9869 0.0000 365303.6655 0.0000 365303.6655 365303.6655 0.0000 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 1998.9104 4758.2308 5164.9396 1337.9043 -39.2658 2697.1867 0.0000 349475.7054 0.0000 365393.6116 0.0000 365393.6116 365393.6116 0.0000 LINE MINIMIZER BRACKET: DX 0.000269155 0.000269155 DU -23.9067 89.9461 DUDX -305485 126152 539543 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 1968.7039 4726.6612 5067.1902 1322.9928 -39.3293 2648.2348 0.0000 349604.1822 0.0000 365298.6358 0.0000 365298.6358 365298.6358 0.0000 LINE MINIMIZER BRACKET: DX 0.000190182 7.89737e-05 DU -28.9364 5.0297 DUDX -305485 889.765 126152 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 1967.9188 4725.5373 5065.2356 1322.4841 -39.3326 2645.8479 0.0000 349611.2182 0.0000 365298.9093 0.0000 365298.9093 365298.9093 0.0000 LINE MINIMIZER BRACKET: DX 1.90182e-05 7.89737e-05 DU -0.273491 5.0297 DUDX -29545.3 889.765 126152 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 1968.6214 4726.5461 5066.9783 1322.9405 -39.3296 2647.9948 0.0000 349604.8860 0.0000 365298.6374 0.0000 365298.6374 365298.6374 0.0000 LINE MINIMIZER BRACKET: DX 1.90182e-06 7.89737e-05 DU -0.001621 5.0297 DUDX -2149.61 889.765 126152 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 1968.6828 4726.6318 5067.1357 1322.9794 -39.3294 2648.1735 0.0000 349604.3621 0.0000 365298.6359 0.0000 365298.6359 365298.6359 0.0000 LINE MINIMIZER BRACKET: DX 4.85668e-07 7.89737e-05 DU -6.0692e-05 5.0297 DUDX 113.682 889.765 126152 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 1968.7039 4726.6612 5067.1902 1322.9928 -39.3293 2648.2348 0.0000 349604.1822 0.0000 365298.6358 0.0000 365298.6358 365298.6358 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 264223 TO 264.223 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 TIMING: 1000 CPU: 33.7529, 0.0336962/step Wall: 33.9272, 0.0338699/step, 0.0094083 hours remaining, 94.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 1976.4011 4729.7680 5091.5965 1325.5832 -39.2393 2690.8829 0.0000 349501.9681 0.0000 365276.9605 0.0000 365276.9605 365276.9605 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE adk-step3.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.118 seconds, 94.789 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.027 seconds, 94.789 MB of memory in use PRESSURE: 1001 0 0 0 0 0 0 0 0 0 GPRESSURE: 1001 0 0 0 0 0 0 0 0 0 ENERGY: 1001 2007.5190 4744.7225 5181.8270 1333.8190 -39.1456 2739.0034 0.0000 349400.1127 0.0000 365367.8578 0.0000 365367.8578 365367.8578 0.0000 LINE MINIMIZER BRACKET: DX 0.00030739 0.00030739 DU -21.6753 90.8973 DUDX -264223 117970 467806 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 1971.4798 4727.5432 5076.3951 1324.1569 -39.2679 2676.9572 0.0000 349533.9188 0.0000 365271.1830 0.0000 365271.1830 365271.1830 0.0000 LINE MINIMIZER BRACKET: DX 0.000211194 9.61963e-05 DU -27.4528 5.7775 DUDX -264223 1626.2 117970 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 1970.7059 4727.2086 5073.9544 1323.9185 -39.2741 2673.9710 0.0000 349540.9386 0.0000 365271.4228 0.0000 365271.4228 365271.4228 0.0000 LINE MINIMIZER BRACKET: DX 2.11194e-05 9.61963e-05 DU -0.239792 5.7775 DUDX -24312.6 1626.2 117970 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 1971.3974 4727.5072 5076.1363 1324.1318 -39.2685 2676.6574 0.0000 349534.6199 0.0000 365271.1816 0.0000 365271.1816 365271.1816 0.0000 LINE MINIMIZER BRACKET: DX 1.90075e-05 2.11194e-06 DU -0.24126 0.00146815 DUDX -24312.6 -961.588 1626.2 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 1971.4212 4727.5176 5076.2111 1324.1391 -39.2683 2676.7444 0.0000 349534.4166 0.0000 365271.1816 0.0000 365271.1816 365271.1816 0.0000 LINE MINIMIZER BRACKET: DX 1.90075e-05 6.1289e-07 DU -0.24126 3.96227e-05 DUDX -24312.6 -961.588 -210.457 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 1971.3974 4727.5072 5076.1363 1324.1318 -39.2685 2676.6574 0.0000 349534.6199 0.0000 365271.1816 0.0000 365271.1816 365271.1816 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 307594 TO 307.594 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 1982.2286 4745.9765 5100.0344 1332.0727 -39.2027 2714.5618 0.0000 349430.8244 0.0000 365266.4956 0.0000 365266.4956 365266.4956 0.0000 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 2012.8194 4774.2936 5237.5934 1348.3044 -39.1331 2757.8430 0.0000 349327.4154 0.0000 365419.1361 0.0000 365419.1361 365419.1361 0.0000 LINE MINIMIZER BRACKET: DX 0.00026344 0.00026344 DU -4.68598 152.641 DUDX -307594 278671 877470 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 1974.7019 4736.0680 5074.9309 1327.3093 -39.2341 2696.0857 0.0000 349479.5643 0.0000 365249.4260 0.0000 365249.4260 365249.4260 0.0000 LINE MINIMIZER BRACKET: DX 0.000139623 0.000123817 DU -21.7555 17.0696 DUDX -307594 -1873.21 278671 PRESSURE: 1010 0 0 0 0 0 0 0 0 0 GPRESSURE: 1010 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1010 1975.2595 4736.9610 5076.3147 1327.7031 -39.2310 2697.8803 0.0000 349474.6859 0.0000 365249.5736 0.0000 365249.5736 365249.5736 0.0000 LINE MINIMIZER BRACKET: DX 0.000139623 1.23817e-05 DU -21.7555 0.147551 DUDX -307594 -1873.21 25847.4 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 1974.7557 4736.1563 5075.0582 1327.3478 -39.2338 2696.2646 0.0000 349479.0766 0.0000 365249.4255 0.0000 365249.4255 365249.4255 0.0000 LINE MINIMIZER BRACKET: DX 1.23817e-06 1.11435e-05 DU -0.000524276 0.148075 DUDX -1873.21 894.447 25847.4 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 1974.7374 4736.1263 5075.0147 1327.3347 -39.2339 2696.2039 0.0000 349479.2415 0.0000 365249.4247 0.0000 365249.4247 365249.4247 0.0000 LINE MINIMIZER BRACKET: DX 8.17994e-07 4.20175e-07 DU -0.00138587 0.000861596 DUDX -1873.21 -44.882 894.447 LINE MINIMIZER REDUCING GRADIENT FROM 239624 TO 239.624 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 1977.6040 4749.6876 5105.5161 1335.8648 -39.1845 2735.5491 0.0000 349372.3297 0.0000 365237.3667 0.0000 365237.3667 365237.3667 0.0000 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 1993.8229 4770.5971 5232.0938 1350.9773 -39.1309 2780.3404 0.0000 349265.8383 0.0000 365354.5390 0.0000 365354.5390 365354.5390 0.0000 LINE MINIMIZER BRACKET: DX 0.000332867 0.000332867 DU -12.0579 117.172 DUDX -239624 163000 533202 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 1974.8269 4743.2694 5080.8584 1331.5451 -39.2052 2718.8184 0.0000 349416.0184 0.0000 365226.1313 0.0000 365226.1313 365226.1313 0.0000 LINE MINIMIZER BRACKET: DX 0.000196696 0.000136171 DU -23.2934 11.2354 DUDX -239624 1400.11 163000 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 1974.6096 4742.4425 5078.6674 1331.0151 -39.2081 2716.4753 0.0000 349422.3352 0.0000 365226.3369 0.0000 365226.3369 365226.3369 0.0000 LINE MINIMIZER BRACKET: DX 1.96696e-05 0.000136171 DU -0.205621 11.2354 DUDX -22285.5 1400.11 163000 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 1974.8030 4743.1856 5080.6235 1331.4910 -39.2055 2718.5833 0.0000 349416.6501 0.0000 365226.1310 0.0000 365226.1310 365226.1310 0.0000 LINE MINIMIZER BRACKET: DX 1.77026e-05 1.96696e-06 DU -0.205882 0.000260909 DUDX -22285.5 -963.219 1400.11 LINE MINIMIZER REDUCING GRADIENT FROM 427498 TO 427.498 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 1973.7336 4749.9264 5102.3609 1331.1196 -39.1636 2751.1519 0.0000 349310.2017 0.0000 365179.3306 0.0000 365179.3306 365179.3306 0.0000 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 1983.7406 4763.2855 5183.5481 1335.9164 -39.1172 2787.9974 0.0000 349204.1657 0.0000 365219.5365 0.0000 365219.5365 365219.5365 0.0000 LINE MINIMIZER BRACKET: DX 0.000215717 0.000215717 DU -46.8004 40.2059 DUDX -427498 -11021.1 379389 PRESSURE: 1020 0 0 0 0 0 0 0 0 0 GPRESSURE: 1020 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1020 1974.2317 4750.9609 5107.9042 1331.3702 -39.1591 2754.6403 0.0000 349299.5793 0.0000 365179.5275 0.0000 365179.5275 365179.5275 0.0000 LINE MINIMIZER BRACKET: DX 0.000215717 2.15717e-05 DU -46.8004 0.196896 DUDX -427498 -11021.1 29194.2 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 1973.8588 4750.2027 5103.8182 1331.1830 -39.1624 2752.1017 0.0000 349307.2958 0.0000 365179.2979 0.0000 365179.2979 365179.2979 0.0000 LINE MINIMIZER BRACKET: DX 5.89974e-06 1.56719e-05 DU -0.0326591 0.229555 DUDX -11021.1 2.06349 29194.2 LINE MINIMIZER REDUCING GRADIENT FROM 517487 TO 517.487 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 1976.2722 4760.9879 5094.0236 1336.5251 -39.1088 2783.5596 0.0000 349202.3889 0.0000 365114.6486 0.0000 365114.6486 365114.6486 0.0000 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 1986.9015 4777.7682 5113.0520 1344.2191 -39.0506 2818.7389 0.0000 349097.9219 0.0000 365099.5510 0.0000 365099.5510 365099.5510 0.0000 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 2006.0625 4800.6051 5160.4939 1354.2523 -38.9880 2857.8619 0.0000 348993.9518 0.0000 365134.2394 0.0000 365134.2394 365134.2394 0.0000 LINE MINIMIZER BRACKET: DX 0.000172535 0.000172535 DU -15.0976 34.6885 DUDX -231482 56713 345580 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 1984.1498 4773.9929 5107.0454 1342.5211 -39.0624 2811.5180 0.0000 349118.4249 0.0000 365098.5896 0.0000 365098.5896 365098.5896 0.0000 LINE MINIMIZER BRACKET: DX 0.00013861 3.39242e-05 DU -16.0589 0.961308 DUDX -231482 -44.5212 56713 LINE MINIMIZER REDUCING GRADIENT FROM 497811 TO 497.811 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 1985.6752 4785.4120 5104.3468 1344.2926 -39.0197 2844.9224 0.0000 349014.7934 0.0000 365040.4228 0.0000 365040.4228 365040.4228 0.0000 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 1994.7909 4802.1949 5141.8986 1349.0987 -38.9727 2882.0841 0.0000 348911.6870 0.0000 365042.7814 0.0000 365042.7814 365042.7814 0.0000 LINE MINIMIZER BRACKET: DX 0.000175415 0.000175415 DU -58.1669 2.35864 DUDX -497811 -162146 191488 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 1988.9214 4792.4922 5116.5330 1346.1311 -38.9985 2861.6003 0.0000 348967.1189 0.0000 365033.7983 0.0000 365033.7983 365033.7983 0.0000 LINE MINIMIZER BRACKET: DX 8.09915e-05 9.4424e-05 DU -6.62444 8.98308 DUDX -162146 -750.751 191488 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 1989.4065 4793.3922 5118.5245 1346.3878 -38.9960 2863.5977 0.0000 348961.5682 0.0000 365033.8810 0.0000 365033.8810 365033.8810 0.0000 LINE MINIMIZER BRACKET: DX 8.09915e-05 9.4424e-06 DU -6.62444 0.0826176 DUDX -162146 -750.751 18307.7 PRESSURE: 1030 0 0 0 0 0 0 0 0 0 GPRESSURE: 1030 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1030 1988.9689 4792.5815 5116.7268 1346.1564 -38.9983 2861.7995 0.0000 348966.5638 0.0000 365033.7986 0.0000 365033.7986 365033.7986 0.0000 LINE MINIMIZER BRACKET: DX 8.09915e-05 9.4424e-07 DU -6.62444 0.000229873 DUDX -162146 -750.751 1152.99 LINE MINIMIZER REDUCING GRADIENT FROM 661845 TO 661.845 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 1995.9804 4801.1830 5120.7633 1350.1498 -38.9416 2904.2604 0.0000 348862.9646 0.0000 364996.3600 0.0000 364996.3600 364996.3600 0.0000 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 2010.1724 4813.9066 5191.5241 1357.9310 -38.8805 2951.9326 0.0000 348759.9542 0.0000 365046.5404 0.0000 365046.5404 365046.5404 0.0000 LINE MINIMIZER BRACKET: DX 0.000130528 0.000130528 DU -37.4386 50.1804 DUDX -661845 68635.4 677151 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 1994.9607 4800.1454 5117.0893 1349.5698 -38.9475 2899.7883 0.0000 348873.2989 0.0000 364995.9049 0.0000 364995.9049 364995.9049 0.0000 LINE MINIMIZER BRACKET: DX 0.000117475 1.30528e-05 DU -37.8937 0.455086 DUDX -661845 902.608 68635.4 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 1994.1040 4799.2463 5114.3664 1349.0811 -38.9527 2895.8074 0.0000 348882.6034 0.0000 364996.2558 0.0000 364996.2558 364996.2558 0.0000 LINE MINIMIZER BRACKET: DX 1.17475e-05 1.30528e-05 DU -0.350965 0.455086 DUDX -61105.3 902.608 68635.4 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 1994.8724 4800.0540 5116.7919 1349.5195 -38.9480 2899.3883 0.0000 348874.2292 0.0000 364995.9074 0.0000 364995.9074 364995.9074 0.0000 LINE MINIMIZER BRACKET: DX 1.17475e-06 1.30528e-05 DU -0.00248535 0.455086 DUDX -5245.36 902.608 68635.4 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 1994.9475 4800.1317 5117.0445 1349.5623 -38.9476 2899.7284 0.0000 348873.4376 0.0000 364995.9044 0.0000 364995.9044 364995.9044 0.0000 LINE MINIMIZER BRACKET: DX 9.99094e-07 1.75654e-07 DU -0.00297123 0.000485881 DUDX -5245.36 -15.8885 902.608 LINE MINIMIZER REDUCING GRADIENT FROM 556121 TO 556.121 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 1996.6523 4811.3022 5114.0285 1350.3723 -38.8975 2935.4582 0.0000 348769.7411 0.0000 364938.6571 0.0000 364938.6571 364938.6571 0.0000 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 2006.5753 4827.9783 5148.3096 1354.1391 -38.8435 2974.9949 0.0000 348666.6773 0.0000 364939.8311 0.0000 364939.8311 364939.8311 0.0000 LINE MINIMIZER BRACKET: DX 0.000154992 0.000154992 DU -57.2473 1.17395 DUDX -556121 -181221 196203 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 2000.3623 4818.6140 5125.8648 1351.8147 -38.8721 2953.9413 0.0000 348720.1957 0.0000 364931.9208 0.0000 364931.9208 364931.9208 0.0000 LINE MINIMIZER BRACKET: DX 7.43867e-05 8.06048e-05 DU -6.73635 7.9103 DUDX -181221 53.0234 196203 LINE MINIMIZER REDUCING GRADIENT FROM 547457 TO 547.457 PRESSURE: 1040 0 0 0 0 0 0 0 0 0 GPRESSURE: 1040 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1040 2005.1152 4829.2569 5121.3917 1352.8715 -38.8064 2988.6644 0.0000 348615.8489 0.0000 364874.3422 0.0000 364874.3422 364874.3422 0.0000 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 2018.5736 4845.6598 5152.5252 1357.0144 -38.7366 3027.5578 0.0000 348512.1688 0.0000 364874.7630 0.0000 364874.7630 364874.7630 0.0000 LINE MINIMIZER BRACKET: DX 0.000157944 0.000157944 DU -57.5786 0.420788 DUDX -547457 -180662 185149 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 2010.6338 4836.6139 5132.3616 1354.5258 -38.7725 3007.2860 0.0000 348564.6792 0.0000 364867.3277 0.0000 364867.3277 364867.3277 0.0000 LINE MINIMIZER BRACKET: DX 7.78244e-05 8.01197e-05 DU -7.01442 7.43521 DUDX -180662 234.701 185149 LINE MINIMIZER REDUCING GRADIENT FROM 463119 TO 463.119 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 2014.9295 4853.2754 5136.2789 1353.2285 -38.6923 3035.7886 0.0000 348459.5514 0.0000 364814.3599 0.0000 364814.3599 364814.3599 0.0000 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 2028.2652 4876.1874 5188.0000 1355.4437 -38.6085 3068.8708 0.0000 348355.1105 0.0000 364833.2691 0.0000 364833.2691 364833.2691 0.0000 LINE MINIMIZER BRACKET: DX 0.000188683 0.000188683 DU -52.9678 18.9091 DUDX -463119 -93995.3 296802 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 2017.3276 4858.2495 5144.2816 1353.4314 -38.6724 3043.3576 0.0000 348434.2140 0.0000 364812.1894 0.0000 364812.1894 364812.1894 0.0000 LINE MINIMIZER BRACKET: DX 4.56598e-05 0.000143023 DU -2.17053 21.0797 DUDX -93995.3 -824.959 296802 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 2018.1875 4859.8827 5147.3754 1353.5379 -38.6661 3045.7845 0.0000 348426.2863 0.0000 364812.3883 0.0000 364812.3883 364812.3883 0.0000 LINE MINIMIZER BRACKET: DX 4.56598e-05 1.43023e-05 DU -2.17053 0.198877 DUDX -93995.3 -824.959 28592.2 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 2017.4113 4858.4112 5144.5783 1353.4411 -38.6718 3043.5991 0.0000 348433.4213 0.0000 364812.1906 0.0000 364812.1906 364812.1906 0.0000 LINE MINIMIZER BRACKET: DX 4.56598e-05 1.43023e-06 DU -2.17053 0.00124807 DUDX -93995.3 -824.959 2112.87 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 2017.3479 4858.2888 5144.3535 1353.4337 -38.6722 3043.4162 0.0000 348434.0221 0.0000 364812.1900 0.0000 364812.1900 364812.1900 0.0000 LINE MINIMIZER BRACKET: DX 4.56598e-05 3.47517e-07 DU -2.17053 0.000619001 DUDX -93995.3 -824.959 -111.209 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 2017.3276 4858.2495 5144.2816 1353.4314 -38.6724 3043.3576 0.0000 348434.2140 0.0000 364812.1894 0.0000 364812.1894 364812.1894 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 579763 TO 579.763 PRESSURE: 1050 0 0 0 0 0 0 0 0 0 GPRESSURE: 1050 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1050 2023.5157 4884.4200 5142.1154 1360.1389 -38.6168 3069.3601 0.0000 348328.6132 0.0000 364769.5467 0.0000 364769.5467 364769.5467 0.0000 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 2040.6258 4916.3142 5211.6064 1371.1866 -38.5575 3100.2004 0.0000 348223.6990 0.0000 364825.0750 0.0000 364825.0750 364825.0750 0.0000 LINE MINIMIZER BRACKET: DX 0.000152911 0.000152911 DU -42.6427 55.5283 DUDX -579763 32673.4 695735 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 2022.4077 4881.5441 5139.2496 1359.2693 -38.6225 3066.5487 0.0000 348339.1423 0.0000 364769.5392 0.0000 364769.5392 364769.5392 0.0000 LINE MINIMIZER BRACKET: DX 0.000137619 1.52911e-05 DU -42.6502 0.00749073 DUDX -579763 -31585.4 32673.4 LINE MINIMIZER REDUCING GRADIENT FROM 488084 TO 488.084 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 2023.8170 4896.2273 5146.4684 1363.1480 -38.5667 3098.9062 0.0000 348231.8406 0.0000 364721.8407 0.0000 364721.8407 364721.8407 0.0000 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 2037.8383 4918.0221 5212.0238 1372.4774 -38.5072 3136.6762 0.0000 348125.1966 0.0000 364763.7273 0.0000 364763.7273 364763.7273 0.0000 LINE MINIMIZER BRACKET: DX 0.000193862 0.000193862 DU -47.6984 41.8865 DUDX -488084 -8716.81 434412 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 2024.6631 4898.0845 5150.5129 1363.8399 -38.5610 3102.4333 0.0000 348221.1472 0.0000 364722.1199 0.0000 364722.1199 364722.1199 0.0000 LINE MINIMIZER BRACKET: DX 0.000193862 1.93862e-05 DU -47.6984 0.27919 DUDX -488084 -8716.81 37422.5 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 2023.9669 4896.5720 5147.1863 1363.2743 -38.5657 3099.5670 0.0000 348229.8240 0.0000 364721.8247 0.0000 364721.8247 364721.8247 0.0000 LINE MINIMIZER BRACKET: DX 3.65482e-06 1.57314e-05 DU -0.0159779 0.295168 DUDX -8716.81 14.3802 37422.5 LINE MINIMIZER REDUCING GRADIENT FROM 433299 TO 433.299 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 2022.7292 4916.1386 5146.9931 1362.3164 -38.5162 3132.4859 0.0000 348123.1569 0.0000 364665.3040 0.0000 364665.3040 364665.3040 0.0000 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 2033.3852 4943.2157 5184.2734 1364.6209 -38.4633 3170.6095 0.0000 348017.0664 0.0000 364674.7078 0.0000 364674.7078 364674.7078 0.0000 LINE MINIMIZER BRACKET: DX 0.000206881 0.000206881 DU -56.5208 9.40384 DUDX -433299 -112913 202662 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 2025.1909 4924.9315 5156.0451 1362.7620 -38.4978 3145.4617 0.0000 348085.2737 0.0000 364661.1671 0.0000 364661.1671 364661.1671 0.0000 LINE MINIMIZER BRACKET: DX 7.37507e-05 0.00013313 DU -4.13682 13.5407 DUDX -112913 457.99 202662 PRESSURE: 1060 0 0 0 0 0 0 0 0 0 GPRESSURE: 1060 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1060 2024.8775 4924.0093 5154.9265 1362.6987 -38.4996 3144.1339 0.0000 348089.0588 0.0000 364661.2052 0.0000 364661.2052 364661.2052 0.0000 LINE MINIMIZER BRACKET: DX 7.37507e-06 0.00013313 DU -0.0380821 13.5407 DUDX -10820.2 457.99 202662 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 2025.1589 4924.8389 5155.9311 1362.7555 -38.4980 3145.3286 0.0000 348085.6516 0.0000 364661.1666 0.0000 364661.1666 364661.1666 0.0000 LINE MINIMIZER BRACKET: DX 6.63756e-06 7.37507e-07 DU -0.0386155 0.000533396 DUDX -10820.2 -669.298 457.99 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 2025.1666 4924.8611 5155.9585 1362.7570 -38.4979 3145.3606 0.0000 348085.5610 0.0000 364661.1669 0.0000 364661.1669 364661.1669 0.0000 LINE MINIMIZER BRACKET: DX 6.63756e-06 1.77234e-07 DU -0.0386155 0.000257611 DUDX -10820.2 -669.298 -398.378 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 2025.1589 4924.8389 5155.9311 1362.7555 -38.4980 3145.3286 0.0000 348085.6516 0.0000 364661.1666 0.0000 364661.1666 364661.1666 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 426119 TO 426.119 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 2032.3445 4945.6936 5153.3904 1363.9314 -38.4398 3171.6256 0.0000 347979.7785 0.0000 364608.3243 0.0000 364608.3243 364608.3243 0.0000 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 2049.7607 4974.4577 5197.2758 1369.3188 -38.3783 3203.3723 0.0000 347874.4257 0.0000 364630.2326 0.0000 364630.2326 364630.2326 0.0000 LINE MINIMIZER BRACKET: DX 0.000211903 0.000211903 DU -52.8423 21.9083 DUDX -426119 -72455.8 278033 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 2035.1059 4950.9734 5158.6585 1364.6979 -38.4274 3177.7098 0.0000 347958.0323 0.0000 364606.7502 0.0000 364606.7502 364606.7502 0.0000 LINE MINIMIZER BRACKET: DX 4.36567e-05 0.000168246 DU -1.57405 23.4824 DUDX -72455.8 286.049 278033 LINE MINIMIZER REDUCING GRADIENT FROM 397194 TO 397.194 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 2043.8295 4965.8857 5164.5956 1369.0107 -38.3406 3207.2517 0.0000 347851.7311 0.0000 364563.9637 0.0000 364563.9637 364563.9637 0.0000 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 2064.6844 4989.2189 5233.2987 1377.9569 -38.2507 3242.9701 0.0000 347745.9222 0.0000 364615.8005 0.0000 364615.8005 364615.8005 0.0000 LINE MINIMIZER BRACKET: DX 0.000230039 0.000230039 DU -42.7865 51.8368 DUDX -397194 22259.1 425972 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 2042.4119 4964.0156 5161.1079 1368.3702 -38.3494 3204.0282 0.0000 347862.3405 0.0000 364563.9249 0.0000 364563.9249 364563.9249 0.0000 LINE MINIMIZER BRACKET: DX 0.000207035 2.30039e-05 DU -42.8253 0.0387941 DUDX -397194 -18870.5 22259.1 PRESSURE: 1070 0 0 0 0 0 0 0 0 0 GPRESSURE: 1070 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1070 2043.0475 4964.8635 5162.6307 1368.6584 -38.3454 3205.5001 0.0000 347857.4716 0.0000 364563.8264 0.0000 364563.8264 364563.8264 0.0000 LINE MINIMIZER BRACKET: DX 1.05584e-05 1.24455e-05 DU -0.0985131 0.137307 DUDX -18870.5 31.416 22259.1 LINE MINIMIZER REDUCING GRADIENT FROM 421654 TO 421.654 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 2049.0664 4986.2386 5170.8468 1372.4300 -38.2863 3224.4297 0.0000 347750.8679 0.0000 364515.5932 0.0000 364515.5932 364515.5932 0.0000 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 2068.6508 5016.8056 5239.2638 1380.8119 -38.2245 3250.1417 0.0000 347644.7756 0.0000 364562.2249 0.0000 364562.2249 364562.2249 0.0000 LINE MINIMIZER BRACKET: DX 0.000221275 0.000221275 DU -48.2332 46.6317 DUDX -421654 -8716.69 432678 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 2050.4111 4988.8836 5174.8768 1373.0575 -38.2802 3226.6924 0.0000 347740.2350 0.0000 364515.8762 0.0000 364515.8762 364515.8762 0.0000 LINE MINIMIZER BRACKET: DX 0.000221275 2.21275e-05 DU -48.2332 0.283028 DUDX -421654 -8716.69 34435 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 2049.3279 4986.7672 5171.6144 1372.5534 -38.2851 3224.8828 0.0000 347748.7125 0.0000 364515.5732 0.0000 364515.5732 364515.5732 0.0000 LINE MINIMIZER BRACKET: DX 4.48397e-06 1.76435e-05 DU -0.0200434 0.303072 DUDX -8716.69 1.43274 34435 LINE MINIMIZER REDUCING GRADIENT FROM 403790 TO 403.79 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 2049.0161 5004.5233 5180.6944 1375.7267 -38.2172 3258.5271 0.0000 347639.8897 0.0000 364470.1600 0.0000 364470.1600 364470.1600 0.0000 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 2061.7611 5031.8236 5256.8379 1384.4767 -38.1470 3297.8548 0.0000 347531.5600 0.0000 364526.1671 0.0000 364526.1671 364526.1671 0.0000 LINE MINIMIZER BRACKET: DX 0.000238478 0.000238478 DU -45.4132 56.0071 DUDX -403790 22717.6 446018 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 2048.4699 5002.3174 5176.7408 1375.1588 -38.2241 3254.9138 0.0000 347650.7503 0.0000 364470.1269 0.0000 364470.1269 364470.1269 0.0000 LINE MINIMIZER BRACKET: DX 0.00021463 2.38478e-05 DU -45.4463 0.0330678 DUDX -403790 -19889.2 22717.6 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 2048.7091 5003.3366 5178.5049 1375.4173 -38.2209 3256.5957 0.0000 347645.6735 0.0000 364470.0161 0.0000 364470.0161 364470.0161 0.0000 LINE MINIMIZER BRACKET: DX 1.11468e-05 1.2701e-05 DU -0.110802 0.14387 DUDX -19889.2 28.9767 22717.6 LINE MINIMIZER REDUCING GRADIENT FROM 472623 TO 472.623 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 2045.6644 5030.2498 5182.1163 1379.7280 -38.1549 3290.9048 0.0000 347534.5040 0.0000 364425.0123 0.0000 364425.0123 364425.0123 0.0000 PRESSURE: 1080 0 0 0 0 0 0 0 0 0 GPRESSURE: 1080 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1080 2056.2758 5066.5677 5264.5555 1389.1441 -38.0865 3331.8591 0.0000 347423.8495 0.0000 364494.1650 0.0000 364494.1650 364494.1650 0.0000 LINE MINIMIZER BRACKET: DX 0.000210933 0.000210933 DU -45.0038 69.1526 DUDX -472623 52550.4 600556 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 2045.3567 5027.1332 5178.3035 1379.0677 -38.1616 3287.1805 0.0000 347545.5975 0.0000 364424.4776 0.0000 364424.4776 364424.4776 0.0000 LINE MINIMIZER BRACKET: DX 0.00018984 2.10933e-05 DU -45.5385 0.534765 DUDX -472623 -1816.61 52550.4 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 2045.3814 5027.4407 5178.6491 1379.1314 -38.1609 3287.5500 0.0000 347544.4879 0.0000 364424.4795 0.0000 364424.4795 364424.4795 0.0000 LINE MINIMIZER BRACKET: DX 0.00018984 2.10933e-06 DU -45.5385 0.00187645 DUDX -472623 -1816.61 3604.92 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 2045.3649 5027.2363 5178.4186 1379.0890 -38.1613 3287.3045 0.0000 347545.2247 0.0000 364424.4766 0.0000 364424.4766 364424.4766 0.0000 LINE MINIMIZER BRACKET: DX 7.07973e-07 1.40136e-06 DU -0.000967588 0.00284404 DUDX -1816.61 2.62857 3604.92 LINE MINIMIZER REDUCING GRADIENT FROM 510277 TO 510.277 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 2040.7472 5043.2474 5194.0007 1385.5086 -38.0636 3322.6241 0.0000 347430.3521 0.0000 364378.4165 0.0000 364378.4165 364378.4165 0.0000 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 2049.2434 5070.4459 5285.0450 1398.0885 -37.9628 3365.3640 0.0000 347316.0334 0.0000 364446.2576 0.0000 364446.2576 364446.2576 0.0000 LINE MINIMIZER BRACKET: DX 0.000202889 0.000202889 DU -46.0601 67.8411 DUDX -510277 53262.5 615469 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 2040.6195 5041.1423 5189.0500 1384.5856 -38.0735 3318.7651 0.0000 347441.8138 0.0000 364377.9027 0.0000 364377.9027 364377.9027 0.0000 LINE MINIMIZER BRACKET: DX 0.0001826 2.02889e-05 DU -46.574 0.513836 DUDX -510277 -2675.35 53262.5 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 2040.6264 5041.3477 5189.5112 1384.6751 -38.0725 3319.1477 0.0000 347440.6681 0.0000 364377.9037 0.0000 364377.9037 364377.9037 0.0000 LINE MINIMIZER BRACKET: DX 0.0001826 2.02889e-06 DU -46.574 0.0010628 DUDX -510277 -2675.35 2914.29 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 2040.6222 5041.2280 5189.2419 1384.6229 -38.0731 3318.9250 0.0000 347441.3352 0.0000 364377.9022 0.0000 364377.9022 364377.9022 0.0000 LINE MINIMIZER BRACKET: DX 8.48338e-07 1.18055e-06 DU -0.000485513 0.00154832 DUDX -2675.35 -338.25 2914.29 LINE MINIMIZER REDUCING GRADIENT FROM 542463 TO 542.463 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 2045.0641 5050.0657 5202.5416 1390.6960 -37.9621 3357.6190 0.0000 347322.6115 0.0000 364330.6358 0.0000 364330.6358 364330.6358 0.0000 PRESSURE: 1090 0 0 0 0 0 0 0 0 0 GPRESSURE: 1090 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1090 2063.5817 5070.4704 5295.6381 1403.3542 -37.8479 3404.0016 0.0000 347204.4990 0.0000 364403.6971 0.0000 364403.6971 364403.6971 0.0000 LINE MINIMIZER BRACKET: DX 0.00019856 0.00019856 DU -47.2663 73.0613 DUDX -542463 66482.9 668244 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 2043.8926 5048.5404 5197.1650 1389.7178 -37.9744 3353.0304 0.0000 347335.5414 0.0000 364329.9133 0.0000 364329.9133 364329.9133 0.0000 LINE MINIMIZER BRACKET: DX 0.000176886 2.16743e-05 DU -47.9888 0.722507 DUDX -542463 154.737 66482.9 LINE MINIMIZER REDUCING GRADIENT FROM 492897 TO 492.897 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 2055.2616 5064.8489 5224.5179 1389.6624 -37.8849 3383.2927 0.0000 347213.8132 0.0000 364293.5118 0.0000 364293.5118 364293.5118 0.0000 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 2082.1044 5093.5518 5360.2745 1396.4106 -37.7919 3422.8301 0.0000 347092.7655 0.0000 364410.1450 0.0000 364410.1450 364410.1450 0.0000 LINE MINIMIZER BRACKET: DX 0.000226744 0.000226744 DU -36.4016 116.633 DUDX -492897 179899 838849 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 2050.7577 5059.3375 5206.6647 1389.0119 -37.9088 3374.4145 0.0000 347245.9102 0.0000 364288.1876 0.0000 364288.1876 364288.1876 0.0000 LINE MINIMIZER BRACKET: DX 0.000166835 5.99095e-05 DU -41.7257 5.32414 DUDX -492897 -2161.6 179899 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 2051.1597 5059.8498 5208.0988 1389.0554 -37.9065 3375.2735 0.0000 347242.6986 0.0000 364288.2293 0.0000 364288.2293 364288.2293 0.0000 LINE MINIMIZER BRACKET: DX 0.000166835 5.99095e-06 DU -41.7257 0.0417017 DUDX -492897 -2161.6 15990.2 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 2050.8048 5059.3978 5206.8305 1389.0168 -37.9086 3374.5159 0.0000 347245.5299 0.0000 364288.1872 0.0000 364288.1872 364288.1872 0.0000 LINE MINIMIZER BRACKET: DX 7.09792e-07 5.28115e-06 DU -0.000450662 0.0421524 DUDX -2161.6 -12.5611 15990.2 LINE MINIMIZER REDUCING GRADIENT FROM 439788 TO 439.788 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 2066.0570 5058.6730 5229.9212 1393.3489 -37.8089 3417.0422 0.0000 347125.8240 0.0000 364253.0573 0.0000 364253.0573 364253.0573 0.0000 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 2101.1901 5071.7534 5336.4519 1405.6905 -37.7045 3469.1407 0.0000 347006.8251 0.0000 364353.3473 0.0000 364353.3473 364353.3473 0.0000 LINE MINIMIZER BRACKET: DX 0.000251215 0.000251215 DU -35.1299 100.29 DUDX -439788 143176 645308 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 2060.3000 5057.5695 5215.3652 1391.4602 -37.8346 3405.4186 0.0000 347156.0371 0.0000 364248.3160 0.0000 364248.3160 364248.3160 0.0000 LINE MINIMIZER BRACKET: DX 0.000187671 6.35443e-05 DU -39.8711 4.74125 DUDX -439788 5093.1 143176 PRESSURE: 1100 0 0 0 0 0 0 0 0 0 GPRESSURE: 1100 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1100 2058.8437 5057.4115 5212.1280 1391.0026 -37.8421 3402.1003 0.0000 347164.9693 0.0000 364248.6132 0.0000 364248.6132 364248.6132 0.0000 LINE MINIMIZER BRACKET: DX 1.87671e-05 6.35443e-05 DU -0.297207 4.74125 DUDX -36811.3 5093.1 143176 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 2060.1169 5057.5462 5214.9449 1391.4021 -37.8355 3405.0121 0.0000 347157.1244 0.0000 364248.3109 0.0000 364248.3109 364248.3109 0.0000 LINE MINIMIZER BRACKET: DX 1.64837e-05 2.28342e-06 DU -0.302295 0.00508809 DUDX -36811.3 22.931 5093.1 LINE MINIMIZER REDUCING GRADIENT FROM 494184 TO 494.184 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 2070.2703 5058.8223 5229.2751 1399.0641 -37.7494 3445.6542 0.0000 347040.3179 0.0000 364205.6545 0.0000 364205.6545 364205.6545 0.0000 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 2098.6853 5072.8735 5322.6252 1412.8245 -37.6584 3494.9588 0.0000 346924.2189 0.0000 364288.5278 0.0000 364288.5278 364288.5278 0.0000 LINE MINIMIZER BRACKET: DX 0.000220905 0.000220905 DU -42.6564 82.8733 DUDX -494184 100975 638868 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 2067.2388 5057.7033 5220.8125 1397.3018 -37.7645 3438.0790 0.0000 347060.3218 0.0000 364203.6925 0.0000 364203.6925 364203.6925 0.0000 LINE MINIMIZER BRACKET: DX 0.000182979 3.79256e-05 DU -44.6185 1.96203 DUDX -494184 2203.15 100975 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 2065.9678 5057.2975 5217.5885 1396.5165 -37.7718 3434.5143 0.0000 347069.9807 0.0000 364204.0935 0.0000 364204.0935 364204.0935 0.0000 LINE MINIMIZER BRACKET: DX 1.82979e-05 3.79256e-05 DU -0.400973 1.96203 DUDX -46073.3 2203.15 100975 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 2067.1061 5057.6588 5220.4647 1397.2213 -37.7653 3437.7199 0.0000 347061.2870 0.0000 364203.6924 0.0000 364203.6924 364203.6924 0.0000 LINE MINIMIZER BRACKET: DX 1.64681e-05 1.82979e-06 DU -0.401043 6.98027e-05 DUDX -46073.3 -2607.24 2203.15 LINE MINIMIZER REDUCING GRADIENT FROM 418726 TO 418.726 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 2069.8888 5060.1352 5233.3648 1403.4196 -37.6545 3483.9076 0.0000 346947.8309 0.0000 364160.8924 0.0000 364160.8924 364160.8924 0.0000 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 2087.3730 5074.6571 5341.1580 1415.9728 -37.5378 3538.9154 0.0000 346835.0684 0.0000 364255.6069 0.0000 364255.6069 364255.6069 0.0000 LINE MINIMIZER BRACKET: DX 0.000258114 0.000258114 DU -42.8 94.7145 DUDX -418726 95472.8 638188 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 2068.2885 5058.7754 5224.1601 1401.8167 -37.6752 3474.8317 0.0000 346968.5061 0.0000 364158.7032 0.0000 364158.7032 364158.7032 0.0000 LINE MINIMIZER BRACKET: DX 0.000210958 4.71561e-05 DU -44.9892 2.18921 DUDX -418726 -2371.62 95472.8 PRESSURE: 1110 0 0 0 0 0 0 0 0 0 GPRESSURE: 1110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1110 2068.4265 5058.8932 5224.9372 1401.9674 -37.6732 3475.7262 0.0000 346966.4389 0.0000 364158.7163 0.0000 364158.7163 364158.7163 0.0000 LINE MINIMIZER BRACKET: DX 0.000210958 4.71561e-06 DU -44.9892 0.0131067 DUDX -418726 -2371.62 7332.44 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 2068.3198 5058.8021 5224.3362 1401.8512 -37.6747 3475.0374 0.0000 346968.0301 0.0000 364158.7021 0.0000 364158.7021 364158.7021 0.0000 LINE MINIMIZER BRACKET: DX 1.08557e-06 3.63004e-06 DU -0.00110495 0.0142117 DUDX -2371.62 -139.361 7332.44 LINE MINIMIZER REDUCING GRADIENT FROM 465739 TO 465.739 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 2064.7543 5064.5746 5236.5098 1409.4822 -37.5561 3516.1982 0.0000 346858.0501 0.0000 364112.0130 0.0000 364112.0130 364112.0130 0.0000 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 2076.3205 5083.3071 5318.7181 1424.2914 -37.4312 3566.4436 0.0000 346748.7660 0.0000 364180.4157 0.0000 364180.4157 364180.4157 0.0000 LINE MINIMIZER BRACKET: DX 0.000227639 0.000227639 DU -46.689 68.4026 DUDX -465739 51329.3 546205 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 2064.4446 5063.4164 5232.0268 1408.3916 -37.5683 3511.6826 0.0000 346869.0258 0.0000 364111.4195 0.0000 364111.4195 364111.4195 0.0000 LINE MINIMIZER BRACKET: DX 0.000204856 2.27831e-05 DU -47.2826 0.593568 DUDX -465739 701.399 51329.3 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 2064.2943 5062.4856 5228.5995 1407.4728 -37.5791 3507.6992 0.0000 346878.9019 0.0000 364111.8741 0.0000 364111.8741 364111.8741 0.0000 LINE MINIMIZER BRACKET: DX 2.04856e-05 2.27831e-05 DU -0.454601 0.593568 DUDX -45024.4 701.399 51329.3 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 2064.4241 5063.3186 5231.6583 1408.2971 -37.5694 3511.2810 0.0000 346870.0140 0.0000 364111.4236 0.0000 364111.4236 364111.4236 0.0000 LINE MINIMIZER BRACKET: DX 2.04856e-06 2.27831e-05 DU -0.00414965 0.593568 DUDX -3862.42 701.399 51329.3 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 2064.4419 5063.4038 5231.9791 1408.3794 -37.5684 3511.6309 0.0000 346869.1535 0.0000 364111.4201 0.0000 364111.4201 364111.4201 0.0000 LINE MINIMIZER BRACKET: DX 2.63446e-07 2.27831e-05 DU -0.000614161 0.593568 DUDX 114.598 701.399 51329.3 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 2064.4446 5063.4164 5232.0268 1408.3916 -37.5683 3511.6826 0.0000 346869.0258 0.0000 364111.4195 0.0000 364111.4195 364111.4195 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 434005 TO 434.005 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 2065.6573 5075.1070 5241.5581 1411.0716 -37.4657 3541.0400 0.0000 346763.0926 0.0000 364060.0609 0.0000 364060.0609 364060.0609 0.0000 PRESSURE: 1120 0 0 0 0 0 0 0 0 0 GPRESSURE: 1120 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1120 2082.5601 5097.8749 5315.2995 1419.0917 -37.3566 3579.3670 0.0000 346657.8522 0.0000 364114.6888 0.0000 364114.6888 364114.6888 0.0000 LINE MINIMIZER BRACKET: DX 0.000240226 0.000240226 DU -51.3586 54.6279 DUDX -434005 6929.15 447166 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 2064.8396 5073.4398 5237.6917 1410.5630 -37.4762 3537.7121 0.0000 346773.6552 0.0000 364060.4251 0.0000 364060.4251 364060.4251 0.0000 LINE MINIMIZER BRACKET: DX 2.40226e-05 0.000240226 DU -0.364166 54.6279 DUDX -37252.6 6929.15 447166 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 2065.5187 5074.8382 5240.9090 1410.9883 -37.4673 3540.5121 0.0000 346764.7488 0.0000 364060.0477 0.0000 364060.0477 364060.0477 0.0000 LINE MINIMIZER BRACKET: DX 2.02547e-05 3.76796e-06 DU -0.377353 0.0131875 DUDX -37252.6 0.205099 6929.15 LINE MINIMIZER REDUCING GRADIENT FROM 453523 TO 453.523 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 2074.7433 5083.7028 5250.7513 1414.1549 -37.3267 3568.0626 0.0000 346661.3360 0.0000 364015.4242 0.0000 364015.4242 364015.4242 0.0000 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 2099.4402 5103.7164 5337.8744 1423.0525 -37.1796 3603.9377 0.0000 346558.5983 0.0000 364089.4399 0.0000 364089.4399 364089.4399 0.0000 LINE MINIMIZER BRACKET: DX 0.000227361 0.000227361 DU -44.6236 74.0157 DUDX -453523 64239.6 589872 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 2072.7811 5082.0048 5245.3446 1413.4598 -37.3444 3564.2269 0.0000 346674.0501 0.0000 364014.5229 0.0000 364014.5229 364014.5229 0.0000 LINE MINIMIZER BRACKET: DX 0.000199328 2.8033e-05 DU -45.5248 0.901267 DUDX -453523 36.0702 64239.6 LINE MINIMIZER REDUCING GRADIENT FROM 455077 TO 455.077 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 2084.3160 5088.3557 5255.5923 1419.6809 -37.2053 3587.2315 0.0000 346572.9372 0.0000 363970.9083 0.0000 363970.9083 363970.9083 0.0000 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 2112.0652 5106.1442 5336.8581 1431.9416 -37.0607 3618.5194 0.0000 346472.4898 0.0000 364040.9576 0.0000 364040.9576 364040.9576 0.0000 LINE MINIMIZER BRACKET: DX 0.000224302 0.000224302 DU -43.6146 70.0493 DUDX -455077 63477.7 555344 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 2082.0303 5086.9609 5250.3638 1418.5843 -37.2227 3583.9625 0.0000 346585.3437 0.0000 363970.0228 0.0000 363970.0228 363970.0228 0.0000 LINE MINIMIZER BRACKET: DX 0.000196701 2.76016e-05 DU -44.5001 0.885439 DUDX -455077 643.509 63477.7 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 2080.5505 5086.0724 5247.3056 1417.8589 -37.2351 3581.7089 0.0000 346594.1908 0.0000 363970.4520 0.0000 363970.4520 363970.4520 0.0000 LINE MINIMIZER BRACKET: DX 1.96701e-05 2.76016e-05 DU -0.429216 0.885439 DUDX -44341.7 643.509 63477.7 PRESSURE: 1130 0 0 0 0 0 0 0 0 0 GPRESSURE: 1130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1130 2081.8768 5086.8681 5250.0329 1418.5096 -37.2240 3583.7343 0.0000 346586.2273 0.0000 363970.0250 0.0000 363970.0250 363970.0250 0.0000 LINE MINIMIZER BRACKET: DX 1.96701e-06 2.76016e-05 DU -0.00217758 0.885439 DUDX -3847.38 643.509 63477.7 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 2082.0020 5086.9438 5250.3026 1418.5705 -37.2229 3583.9205 0.0000 346585.5059 0.0000 363970.0223 0.0000 363970.0223 363970.0223 0.0000 LINE MINIMIZER BRACKET: DX 1.60547e-06 3.61538e-07 DU -0.00269369 0.000516115 DUDX -3847.38 -181.794 643.509 LINE MINIMIZER REDUCING GRADIENT FROM 411097 TO 411.097 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 2090.1628 5093.4917 5260.1335 1423.9656 -37.1113 3610.2780 0.0000 346486.7097 0.0000 363927.6300 0.0000 363927.6300 363927.6300 0.0000 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 2112.9602 5112.8658 5341.0277 1434.6462 -36.9942 3645.3990 0.0000 346388.5617 0.0000 363998.4666 0.0000 363998.4666 363998.4666 0.0000 LINE MINIMIZER BRACKET: DX 0.000246509 0.000246509 DU -42.3923 70.8365 DUDX -411097 61380 510012 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 2088.2534 5091.8992 5254.6563 1422.9476 -37.1263 3606.3223 0.0000 346499.6664 0.0000 363926.6189 0.0000 363926.6189 363926.6189 0.0000 LINE MINIMIZER BRACKET: DX 0.000214089 3.24206e-05 DU -43.4034 1.0111 DUDX -411097 979.361 61380 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 2087.1311 5090.9693 5251.7162 1422.3257 -37.1362 3603.7926 0.0000 346508.2272 0.0000 363927.0259 0.0000 363927.0259 363927.0259 0.0000 LINE MINIMIZER BRACKET: DX 2.14089e-05 3.24206e-05 DU -0.407013 1.0111 DUDX -39113.5 979.361 61380 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 2088.1362 5091.8019 5254.3380 1422.8836 -37.1273 3606.0664 0.0000 346500.5218 0.0000 363926.6206 0.0000 363926.6206 363926.6206 0.0000 LINE MINIMIZER BRACKET: DX 2.14089e-06 3.24206e-05 DU -0.00166097 1.0111 DUDX -3021.96 979.361 61380 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 2088.2206 5091.8719 5254.5670 1422.9297 -37.1266 3606.2508 0.0000 346499.9047 0.0000 363926.6181 0.0000 363926.6181 363926.6181 0.0000 LINE MINIMIZER BRACKET: DX 1.5436e-06 5.97284e-07 DU -0.0024304 0.000769431 DUDX -3021.96 -136.786 979.361 LINE MINIMIZER REDUCING GRADIENT FROM 442244 TO 442.244 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 2093.0058 5105.7576 5260.0465 1426.7645 -37.0433 3628.2253 0.0000 346403.3096 0.0000 363880.0661 0.0000 363880.0661 363880.0661 0.0000 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 2113.3209 5132.4050 5330.7950 1436.6057 -36.9546 3657.9765 0.0000 346307.3313 0.0000 363941.4799 0.0000 363941.4799 363941.4799 0.0000 LINE MINIMIZER BRACKET: DX 0.000228296 0.000228296 DU -46.552 61.4137 DUDX -442244 33894.5 504215 PRESSURE: 1140 0 0 0 0 0 0 0 0 0 GPRESSURE: 1140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1140 2091.8332 5103.7946 5256.5194 1426.1107 -37.0519 3625.6845 0.0000 346412.9409 0.0000 363879.8315 0.0000 363879.8315 363879.8315 0.0000 LINE MINIMIZER BRACKET: DX 0.000205467 2.28296e-05 DU -46.7866 0.234629 DUDX -442244 -13365.2 33894.5 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 2092.1489 5104.3365 5257.4502 1426.2895 -37.0494 3626.3948 0.0000 346410.2186 0.0000 363879.7889 0.0000 363879.7889 363879.7889 0.0000 LINE MINIMIZER BRACKET: DX 6.45281e-06 1.63768e-05 DU -0.0425419 0.277171 DUDX -13365.2 5.28046 33894.5 LINE MINIMIZER REDUCING GRADIENT FROM 398844 TO 398.844 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 2097.2490 5112.5409 5266.5726 1435.9103 -36.9835 3644.8296 0.0000 346315.3176 0.0000 363835.4365 0.0000 363835.4365 363835.4365 0.0000 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 2117.6402 5133.4662 5342.5560 1451.2806 -36.9126 3670.8261 0.0000 346221.0556 0.0000 363899.9121 0.0000 363899.9121 363899.9121 0.0000 LINE MINIMIZER BRACKET: DX 0.000253028 0.000253028 DU -44.3524 64.4756 DUDX -398844 45471.2 459392 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 2096.0205 5111.1104 5262.3901 1434.6506 -36.9905 3642.5891 0.0000 346325.0621 0.0000 363834.8324 0.0000 363834.8324 363834.8324 0.0000 LINE MINIMIZER BRACKET: DX 0.000226969 2.60591e-05 DU -44.9566 0.604162 DUDX -398844 844.965 45471.2 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 2095.0823 5109.9744 5259.3366 1433.6034 -36.9966 3640.7026 0.0000 346333.5544 0.0000 363835.2571 0.0000 363835.2571 363835.2571 0.0000 LINE MINIMIZER BRACKET: DX 2.26969e-05 2.60591e-05 DU -0.424751 0.604162 DUDX -38340.9 844.965 45471.2 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 2095.9212 5110.9922 5262.0599 1434.5438 -36.9911 3642.3978 0.0000 346325.9123 0.0000 363834.8360 0.0000 363834.8360 363834.8360 0.0000 LINE MINIMIZER BRACKET: DX 2.26969e-06 2.60591e-05 DU -0.00369117 0.604162 DUDX -3060.66 844.965 45471.2 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 2096.0035 5111.0901 5262.3332 1434.6324 -36.9906 3642.5564 0.0000 346325.2079 0.0000 363834.8328 0.0000 363834.8328 363834.8328 0.0000 LINE MINIMIZER BRACKET: DX 3.88024e-07 2.60591e-05 DU -0.000493388 0.604162 DUDX 177.483 844.965 45471.2 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 2096.0205 5111.1104 5262.3901 1434.6506 -36.9905 3642.5891 0.0000 346325.0621 0.0000 363834.8324 0.0000 363834.8324 363834.8324 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 403522 TO 403.522 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 2101.3981 5127.4015 5273.2783 1440.3325 -36.9309 3655.4569 0.0000 346231.6289 0.0000 363792.5654 0.0000 363792.5654 363792.5654 0.0000 PRESSURE: 1150 0 0 0 0 0 0 0 0 0 GPRESSURE: 1150 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1150 2123.9991 5156.9395 5358.0274 1452.1089 -36.8660 3676.5009 0.0000 346138.8659 0.0000 363869.5756 0.0000 363869.5756 363869.5756 0.0000 LINE MINIMIZER BRACKET: DX 0.000250239 0.000250239 DU -42.2669 77.0102 DUDX -403522 68094.1 546722 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 2099.5648 5124.2461 5267.2119 1439.1431 -36.9397 3653.1149 0.0000 346245.0105 0.0000 363791.3515 0.0000 363791.3515 363791.3515 0.0000 LINE MINIMIZER BRACKET: DX 0.00021429 3.59489e-05 DU -43.4808 1.21387 DUDX -403522 -508.73 68094.1 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 2099.7322 5124.5493 5267.7497 1439.2564 -36.9389 3653.3416 0.0000 346243.6719 0.0000 363791.3622 0.0000 363791.3622 363791.3622 0.0000 LINE MINIMIZER BRACKET: DX 0.00021429 3.59489e-06 DU -43.4808 0.0106231 DUDX -403522 -508.73 6339.9 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 2099.5814 5124.2763 5267.2650 1439.1544 -36.9397 3653.1375 0.0000 346244.8766 0.0000 363791.3515 0.0000 363791.3515 363791.3515 0.0000 LINE MINIMIZER BRACKET: DX 3.59489e-07 3.2354e-06 DU -5.98126e-05 0.0106829 DUDX -508.73 176.013 6339.9 LINE MINIMIZER REDUCING GRADIENT FROM 403370 TO 403.37 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 2102.2129 5152.6445 5279.3497 1444.4807 -36.8838 3658.6102 0.0000 346152.8032 0.0000 363753.2174 0.0000 363753.2174 363753.2174 0.0000 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 2122.2975 5195.0068 5366.7795 1455.8278 -36.8235 3672.4520 0.0000 346061.4330 0.0000 363836.9731 0.0000 363836.9731 363836.9731 0.0000 LINE MINIMIZER BRACKET: DX 0.000251849 0.000251849 DU -38.1341 83.7558 DUDX -403370 95200.3 566028 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 2100.3635 5146.0842 5270.9078 1442.9686 -36.8950 3656.9144 0.0000 346170.5200 0.0000 363750.8635 0.0000 363750.8635 363750.8635 0.0000 LINE MINIMIZER BRACKET: DX 0.000203239 4.86101e-05 DU -40.488 2.3539 DUDX -403370 1452.2 95200.3 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 2099.7816 5143.4955 5268.2219 1442.4038 -36.8996 3656.2971 0.0000 346177.9363 0.0000 363751.2366 0.0000 363751.2366 363751.2366 0.0000 LINE MINIMIZER BRACKET: DX 2.03239e-05 4.86101e-05 DU -0.373064 2.3539 DUDX -38082.5 1452.2 95200.3 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 2100.3002 5145.8212 5270.6167 1442.9103 -36.8954 3656.8503 0.0000 346171.2620 0.0000 363750.8653 0.0000 363750.8653 363750.8653 0.0000 LINE MINIMIZER BRACKET: DX 2.03239e-06 4.86101e-05 DU -0.00178108 2.3539 DUDX -2491.99 1452.2 95200.3 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 2100.3436 5146.0021 5270.8165 1442.9504 -36.8951 3656.8944 0.0000 346170.7522 0.0000 363750.8640 0.0000 363750.8640 363750.8640 0.0000 LINE MINIMIZER BRACKET: DX 6.33751e-07 4.86101e-05 DU -0.000536212 2.3539 DUDX 222.513 1452.2 95200.3 PRESSURE: 1160 0 0 0 0 0 0 0 0 0 GPRESSURE: 1160 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1160 2100.3635 5146.0842 5270.9078 1442.9686 -36.8950 3656.9144 0.0000 346170.5200 0.0000 363750.8635 0.0000 363750.8635 363750.8635 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 408035 TO 408.035 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 2099.1868 5177.2041 5292.4293 1440.5464 -36.8537 3660.7084 0.0000 346080.2617 0.0000 363713.4831 0.0000 363713.4831 363713.4831 0.0000 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 2115.9901 5222.7060 5392.3510 1444.0822 -36.8077 3672.7217 0.0000 345990.7128 0.0000 363801.7560 0.0000 363801.7560 363801.7560 0.0000 LINE MINIMIZER BRACKET: DX 0.000248247 0.000248247 DU -37.3804 88.2729 DUDX -408035 105514 602646 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 2097.9656 5169.6217 5281.4199 1440.5545 -36.8626 3659.2675 0.0000 346098.7991 0.0000 363710.7658 0.0000 363710.7658 363710.7658 0.0000 LINE MINIMIZER BRACKET: DX 0.000197106 5.1141e-05 DU -40.0977 2.71733 DUDX -408035 653.979 105514 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 2097.6979 5166.8619 5278.0778 1440.6254 -36.8659 3658.8044 0.0000 346105.9501 0.0000 363711.1516 0.0000 363711.1516 363711.1516 0.0000 LINE MINIMIZER BRACKET: DX 1.97106e-05 5.1141e-05 DU -0.385865 2.71733 DUDX -39963.3 653.979 105514 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 2097.9337 5169.3416 5281.0630 1440.5599 -36.8629 3659.2189 0.0000 346099.5135 0.0000 363710.7678 0.0000 363710.7678 363710.7678 0.0000 LINE MINIMIZER BRACKET: DX 1.97106e-06 5.1141e-05 DU -0.00205552 2.71733 DUDX -3403.08 653.979 105514 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 2097.9593 5169.5676 5281.3508 1440.5555 -36.8626 3659.2581 0.0000 346098.9359 0.0000 363710.7647 0.0000 363710.7647 363710.7647 0.0000 LINE MINIMIZER BRACKET: DX 1.59122e-06 3.79835e-07 DU -0.00311596 0.00106045 DUDX -3403.08 -127.756 653.979 LINE MINIMIZER REDUCING GRADIENT FROM 390098 TO 390.098 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 2097.7442 5195.7908 5289.2338 1443.7734 -36.8051 3669.6850 0.0000 346011.3566 0.0000 363670.7785 0.0000 363670.7785 363670.7785 0.0000 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 2114.3003 5235.9212 5369.9458 1453.2169 -36.7427 3688.6387 0.0000 345924.4906 0.0000 363749.7708 0.0000 363749.7708 363749.7708 0.0000 LINE MINIMIZER BRACKET: DX 0.000255884 0.000255884 DU -39.9862 78.9923 DUDX -390098 77441.9 538266 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 2096.6264 5190.4870 5282.8310 1442.8074 -36.8150 3667.3788 0.0000 346025.8178 0.0000 363669.1335 0.0000 363669.1335 363669.1335 0.0000 LINE MINIMIZER BRACKET: DX 0.000213489 4.23949e-05 DU -41.6312 1.64506 DUDX -390098 116.977 77441.9 LINE MINIMIZER REDUCING GRADIENT FROM 376136 TO 376.136 PRESSURE: 1170 0 0 0 0 0 0 0 0 0 GPRESSURE: 1170 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1170 2100.9775 5209.9694 5293.8314 1451.1937 -36.7798 3673.1306 0.0000 345940.1281 0.0000 363632.4510 0.0000 363632.4510 363632.4510 0.0000 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 2122.1259 5243.5930 5384.6648 1465.7011 -36.7395 3687.3487 0.0000 345855.1851 0.0000 363721.8792 0.0000 363721.8792 363721.8792 0.0000 LINE MINIMIZER BRACKET: DX 0.00026386 0.00026386 DU -36.6825 89.4282 DUDX -376136 99207.7 577092 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 2098.6930 5204.7478 5284.9874 1448.9379 -36.7875 3671.2480 0.0000 345957.9093 0.0000 363629.7360 0.0000 363629.7360 363629.7360 0.0000 LINE MINIMIZER BRACKET: DX 0.000208919 5.49404e-05 DU -39.3975 2.71499 DUDX -376136 -328.307 99207.7 LINE MINIMIZER REDUCING GRADIENT FROM 433306 TO 433.306 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 2110.1951 5219.4575 5303.7773 1448.5407 -36.7783 3675.5303 0.0000 345873.2282 0.0000 363593.9507 0.0000 363593.9507 363593.9507 0.0000 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 2138.7442 5247.9523 5414.0744 1454.1306 -36.7650 3688.7828 0.0000 345789.3393 0.0000 363696.2586 0.0000 363696.2586 363696.2586 0.0000 LINE MINIMIZER BRACKET: DX 0.000231461 0.000231461 DU -35.7853 102.308 DUDX -433306 134473 752925 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 2105.9975 5214.7990 5291.7034 1448.1143 -36.7808 3673.7489 0.0000 345892.8553 0.0000 363590.4377 0.0000 363590.4377 363590.4377 0.0000 LINE MINIMIZER BRACKET: DX 0.000177626 5.38354e-05 DU -39.2983 3.51305 DUDX -433306 -3313.77 134473 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 2106.3758 5215.2313 5292.6912 1448.1425 -36.7806 3673.9054 0.0000 345890.8898 0.0000 363590.4555 0.0000 363590.4555 363590.4555 0.0000 LINE MINIMIZER BRACKET: DX 0.000177626 5.38354e-06 DU -39.2983 0.0178546 DUDX -433306 -3313.77 10297.2 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 2106.0912 5214.9063 5291.9457 1448.1211 -36.7807 3673.7876 0.0000 345892.3644 0.0000 363590.4356 0.0000 363590.4356 363590.4356 0.0000 LINE MINIMIZER BRACKET: DX 1.34533e-06 4.03821e-06 DU -0.00213102 0.0199856 DUDX -3313.77 84.1304 10297.2 LINE MINIMIZER REDUCING GRADIENT FROM 381632 TO 381.632 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 2118.0958 5227.0233 5304.7364 1452.6920 -36.7512 3683.7924 0.0000 345807.1243 0.0000 363556.7130 0.0000 363556.7130 363556.7130 0.0000 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 2146.7677 5255.1678 5400.6174 1464.8829 -36.7174 3703.8919 0.0000 345722.7476 0.0000 363657.3578 0.0000 363657.3578 363657.3578 0.0000 LINE MINIMIZER BRACKET: DX 0.000268962 0.000268962 DU -33.7226 100.645 DUDX -381632 127509 619208 PRESSURE: 1180 0 0 0 0 0 0 0 0 0 GPRESSURE: 1180 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1180 2113.4875 5222.4680 5293.4538 1450.8157 -36.7591 3680.3465 0.0000 345828.5336 0.0000 363552.3459 0.0000 363552.3459 363552.3459 0.0000 LINE MINIMIZER BRACKET: DX 0.000201156 6.78065e-05 DU -38.0896 4.36703 DUDX -381632 1092.85 127509 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 2112.3241 5221.3118 5291.1354 1450.3526 -36.7614 3679.4457 0.0000 345834.8957 0.0000 363552.7039 0.0000 363552.7039 363552.7039 0.0000 LINE MINIMIZER BRACKET: DX 2.01156e-05 6.78065e-05 DU -0.358003 4.36703 DUDX -36665.7 1092.85 127509 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 2113.3669 5222.3484 5293.2006 1450.7674 -36.7593 3680.2539 0.0000 345829.1696 0.0000 363552.3475 0.0000 363552.3475 363552.3475 0.0000 LINE MINIMIZER BRACKET: DX 2.01156e-06 6.78065e-05 DU -0.00160664 4.36703 DUDX -2677.66 1092.85 127509 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 2113.4525 5222.4333 5293.3802 1450.8017 -36.7592 3680.3197 0.0000 345828.7174 0.0000 363552.3457 0.0000 363552.3457 363552.3457 0.0000 LINE MINIMIZER BRACKET: DX 1.43047e-06 5.81092e-07 DU -0.00186073 0.000254089 DUDX -2677.66 3.75791 1092.85 LINE MINIMIZER REDUCING GRADIENT FROM 350365 TO 350.365 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 2115.8691 5237.8718 5319.0861 1452.4958 -36.7471 3687.5707 0.0000 345742.3291 0.0000 363518.4756 0.0000 363518.4756 363518.4756 0.0000 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 2137.3621 5270.7135 5438.9815 1461.6957 -36.7307 3705.5666 0.0000 345656.9195 0.0000 363634.5082 0.0000 363634.5082 363634.5082 0.0000 LINE MINIMIZER BRACKET: DX 0.000303985 0.000303985 DU -33.87 116.033 DUDX -350365 133447 629675 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 2113.3161 5231.9341 5302.8980 1451.3031 -36.7508 3684.5499 0.0000 345765.7699 0.0000 363513.0204 0.0000 363513.0204 363513.0204 0.0000 LINE MINIMIZER BRACKET: DX 0.000221153 8.28324e-05 DU -39.3252 5.45519 DUDX -350365 -1671.07 133447 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 2113.5078 5232.4697 5304.1990 1451.3975 -36.7504 3684.8164 0.0000 345763.4218 0.0000 363513.0618 0.0000 363513.0618 363513.0618 0.0000 LINE MINIMIZER BRACKET: DX 0.000221153 8.28324e-06 DU -39.3252 0.0413218 DUDX -350365 -1671.07 11796.1 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 2113.3394 5232.0006 5303.0574 1451.3147 -36.7508 3684.5829 0.0000 345765.4758 0.0000 363513.0200 0.0000 363513.0200 363513.0200 0.0000 LINE MINIMIZER BRACKET: DX 1.03923e-06 7.24401e-06 DU -0.000421848 0.0417437 DUDX -1671.07 17.0669 11796.1 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 440174 TO 440.174 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 2105.0451 5215.0042 5458.0397 1458.2690 -36.7518 3691.2757 0.0000 345766.2391 0.0000 363657.1211 0.0000 363657.1211 363657.1211 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000343168 DU 0 144.101 DUDX -440174 -440174 1.15612e+06 PRESSURE: 1190 0 0 0 0 0 0 0 0 0 GPRESSURE: 1190 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1190 2109.5167 5227.1406 5293.9046 1450.4135 -36.7509 3685.5284 0.0000 345765.6477 0.0000 363495.4007 0.0000 363495.4007 363495.4007 0.0000 LINE MINIMIZER BRACKET: DX 8.78129e-05 0.000255355 DU -17.6193 161.72 DUDX -440174 28375.9 1.15612e+06 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 2109.8469 5227.6137 5293.1831 1450.4194 -36.7509 3685.4107 0.0000 345765.6308 0.0000 363495.3537 0.0000 363495.3537 363495.3537 0.0000 LINE MINIMIZER BRACKET: DX 7.90316e-05 8.78129e-06 DU -17.6663 0.0470108 DUDX -440174 -17441.7 28375.9 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 2109.7192 5227.4324 5293.4162 1450.4149 -36.7509 3685.4551 0.0000 345765.6373 0.0000 363495.3242 0.0000 363495.3242 363495.3242 0.0000 LINE MINIMIZER BRACKET: DX 3.35949e-06 5.4218e-06 DU -0.0294657 0.0764765 DUDX -17441.7 93.5373 28375.9 LINE MINIMIZER REDUCING GRADIENT FROM 183453 TO 183.453 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 2114.8909 5196.2541 5470.5401 1482.5991 -36.6904 3692.2010 0.0000 345768.2848 0.0000 363688.0795 0.0000 363688.0795 363688.0795 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000968495 DU 0 192.755 DUDX -183453 -183453 564763 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 2099.9954 5215.2347 5290.4544 1454.6448 -36.7362 3685.2451 0.0000 345766.2158 0.0000 363475.0540 0.0000 363475.0540 363475.0540 0.0000 LINE MINIMIZER BRACKET: DX 0.000232266 0.000736229 DU -20.2702 213.026 DUDX -183453 6873.37 564763 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 2100.6598 5216.3216 5289.3726 1454.1212 -36.7377 3685.2152 0.0000 345766.1563 0.0000 363475.1092 0.0000 363475.1092 363475.1092 0.0000 LINE MINIMIZER BRACKET: DX 2.32266e-05 0.000736229 DU -0.0551838 213.026 DUDX -11645.6 6873.37 564763 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 2100.2343 5215.6351 5290.0177 1454.4477 -36.7367 3685.2326 0.0000 345766.1938 0.0000 363475.0244 0.0000 363475.0244 363475.0244 0.0000 LINE MINIMIZER BRACKET: DX 1.45964e-05 8.63015e-06 DU -0.0847741 0.0295904 DUDX -11645.6 3.5671 6873.37 LINE MINIMIZER REDUCING GRADIENT FROM 217284 TO 217.284 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 2137.0783 5179.5082 5496.0229 1438.3995 -36.7072 3669.6594 0.0000 345773.0746 0.0000 363657.0358 0.0000 363657.0358 363657.0358 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000916715 DU 0 182.011 DUDX -217284 -217284 611177 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 2092.8848 5198.2930 5301.4022 1446.8954 -36.7292 3678.2218 0.0000 345767.9078 0.0000 363448.8757 0.0000 363448.8757 363448.8757 0.0000 LINE MINIMIZER BRACKET: DX 0.000239505 0.00067721 DU -26.1487 208.16 DUDX -217284 -117.294 611177 LINE MINIMIZER REDUCING GRADIENT FROM 292417 TO 292.417 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 2135.6930 5135.9854 5434.9157 1450.2089 -36.7147 3678.5560 0.0000 345775.1756 0.0000 363573.8198 0.0000 363573.8198 363573.8198 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000691266 DU 0 124.944 DUDX -292417 -292417 623871 PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1200 2095.3386 5170.6350 5300.0358 1444.9912 -36.7247 3674.8264 0.0000 345770.0454 0.0000 363419.1478 0.0000 363419.1478 363419.1478 0.0000 LINE MINIMIZER BRACKET: DX 0.000213603 0.000477664 DU -29.7279 154.672 DUDX -292417 10835.3 623871 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 2094.6622 5173.0636 5298.3155 1445.0603 -36.7251 3675.0265 0.0000 345769.8276 0.0000 363419.2306 0.0000 363419.2306 363419.2306 0.0000 LINE MINIMIZER BRACKET: DX 2.13603e-05 0.000477664 DU -0.0827582 154.672 DUDX -18581.3 10835.3 623871 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 2095.0783 5171.5208 5299.3559 1445.0135 -36.7248 3674.8965 0.0000 345769.9647 0.0000 363419.1049 0.0000 363419.1049 363419.1049 0.0000 LINE MINIMIZER BRACKET: DX 1.34932e-05 7.86709e-06 DU -0.125661 0.0429025 DUDX -18581.3 25.4955 10835.3 LINE MINIMIZER REDUCING GRADIENT FROM 300283 TO 300.283 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 2116.8809 5112.9707 5341.5533 1453.4485 -36.7795 3663.6005 0.0000 345776.4115 0.0000 363428.0860 0.0000 363428.0860 363428.0860 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000595684 DU 0 8.98108 DUDX -300283 -300283 327891 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 2098.4167 5136.3782 5293.0354 1446.3938 -36.7508 3666.2746 0.0000 345772.9306 0.0000 363376.6785 0.0000 363376.6785 363376.6785 0.0000 LINE MINIMIZER BRACKET: DX 0.000283602 0.000312081 DU -42.4264 51.4075 DUDX -300283 658.881 327891 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 2097.5103 5139.2978 5291.4886 1446.0395 -36.7482 3666.8711 0.0000 345772.6254 0.0000 363377.0845 0.0000 363377.0845 363377.0845 0.0000 LINE MINIMIZER BRACKET: DX 2.83602e-05 0.000312081 DU -0.406029 51.4075 DUDX -29314.9 658.881 327891 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 2098.3203 5136.6642 5292.8591 1446.3562 -36.7506 3666.3316 0.0000 345772.9001 0.0000 363376.6809 0.0000 363376.6809 363376.6809 0.0000 LINE MINIMIZER BRACKET: DX 2.83602e-06 0.000312081 DU -0.00244198 51.4075 DUDX -2337.12 658.881 327891 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 2098.3957 5136.4401 5292.9968 1446.3856 -36.7508 3666.2869 0.0000 345772.9234 0.0000 363376.6777 0.0000 363376.6777 363376.6777 0.0000 LINE MINIMIZER BRACKET: DX 2.22133e-06 6.14696e-07 DU -0.00319247 0.000750488 DUDX -2337.12 9.53462 658.881 LINE MINIMIZER REDUCING GRADIENT FROM 320864 TO 320.864 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 2119.3251 5090.8408 5358.8989 1447.7604 -36.7889 3656.3686 0.0000 345777.8264 0.0000 363414.2314 0.0000 363414.2314 363414.2314 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000502733 DU 0 37.5537 DUDX -320864 -320864 477830 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 2099.9824 5111.9436 5288.9278 1444.5472 -36.7663 3659.7384 0.0000 345774.8233 0.0000 363343.1963 0.0000 363343.1963 363343.1963 0.0000 LINE MINIMIZER BRACKET: DX 0.000203898 0.000298835 DU -33.4814 71.0351 DUDX -320864 -4085.02 477830 PRESSURE: 1210 0 0 0 0 0 0 0 0 0 GPRESSURE: 1210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1210 2101.0061 5109.0445 5291.7824 1444.5483 -36.7686 3659.0691 0.0000 345775.1118 0.0000 363343.7936 0.0000 363343.7936 363343.7936 0.0000 LINE MINIMIZER BRACKET: DX 0.000203898 2.98835e-05 DU -33.4814 0.597244 DUDX -320864 -4085.02 44136.4 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 2100.0756 5111.6457 5289.1721 1444.5442 -36.7665 3659.6681 0.0000 345774.8518 0.0000 363343.1911 0.0000 363343.1911 363343.1911 0.0000 LINE MINIMIZER BRACKET: DX 2.98835e-06 2.68952e-05 DU -0.00526174 0.602505 DUDX -4085.02 716.721 44136.4 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 2100.0620 5111.6887 5289.1362 1444.5446 -36.7665 3659.6783 0.0000 345774.8482 0.0000 363343.1914 0.0000 363343.1914 363343.1914 0.0000 LINE MINIMIZER BRACKET: DX 4.32258e-07 2.68952e-05 DU -0.00038004 0.602505 DUDX 21.8796 716.721 44136.4 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 2100.0756 5111.6457 5289.1721 1444.5442 -36.7665 3659.6681 0.0000 345774.8518 0.0000 363343.1911 0.0000 363343.1911 363343.1911 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 316837 TO 316.837 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 2115.7140 5073.4969 5345.0959 1456.3216 -36.7628 3654.9595 0.0000 345777.6306 0.0000 363386.4556 0.0000 363386.4556 363386.4556 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000471415 DU 0 43.2646 DUDX -316837 -316837 484141 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 2099.2239 5091.5174 5282.3138 1447.0982 -36.7654 3655.7517 0.0000 345775.8473 0.0000 363314.9868 0.0000 363314.9868 363314.9868 0.0000 LINE MINIMIZER BRACKET: DX 0.000182767 0.000288648 DU -28.2043 71.4689 DUDX -316837 5488.25 484141 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 2098.9170 5093.2263 5281.3044 1446.7252 -36.7655 3656.0237 0.0000 345775.7424 0.0000 363315.1735 0.0000 363315.1735 363315.1735 0.0000 LINE MINIMIZER BRACKET: DX 1.82767e-05 0.000288648 DU -0.186681 71.4689 DUDX -26019.7 5488.25 484141 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 2099.1639 5091.8111 5282.1109 1447.0312 -36.7654 3655.7973 0.0000 345775.8292 0.0000 363314.9781 0.0000 363314.9781 363314.9781 0.0000 LINE MINIMIZER BRACKET: DX 1.50827e-05 3.194e-06 DU -0.195325 0.00864429 DUDX -26019.7 -6.75003 5488.25 LINE MINIMIZER REDUCING GRADIENT FROM 236726 TO 236.726 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 2101.0742 5089.0449 5326.2778 1435.3647 -36.8108 3625.6640 0.0000 345778.1884 0.0000 363318.8034 0.0000 363318.8034 363318.8034 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000588174 DU 0 3.82522 DUDX -236726 -236726 249889 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 2092.9512 5085.7474 5283.7838 1439.3848 -36.7880 3639.0769 0.0000 345776.8954 0.0000 363281.0516 0.0000 363281.0516 363281.0516 0.0000 LINE MINIMIZER BRACKET: DX 0.000286224 0.00030195 DU -33.9266 37.7518 DUDX -236726 -98.1877 249889 LINE MINIMIZER REDUCING GRADIENT FROM 226754 TO 226.754 PRESSURE: 1220 0 0 0 0 0 0 0 0 0 GPRESSURE: 1220 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1220 2097.4597 5082.7595 5335.3656 1444.3634 -36.8082 3609.4302 0.0000 345777.7247 0.0000 363310.2948 0.0000 363310.2948 363310.2948 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000583293 DU 0 29.2432 DUDX -226754 -226754 323334 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 2088.1732 5080.7365 5280.2523 1439.7240 -36.7966 3624.9525 0.0000 345777.1575 0.0000 363254.1994 0.0000 363254.1994 363254.1994 0.0000 LINE MINIMIZER BRACKET: DX 0.00023884 0.000344453 DU -26.8522 56.0954 DUDX -226754 1237.49 323334 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 2088.2368 5081.0015 5279.0461 1439.5845 -36.7957 3626.2404 0.0000 345777.1262 0.0000 363254.4396 0.0000 363254.4396 363254.4396 0.0000 LINE MINIMIZER BRACKET: DX 2.3884e-05 0.000344453 DU -0.24025 56.0954 DUDX -21380.4 1237.49 323334 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 2088.1754 5080.7606 5280.1163 1439.7090 -36.7965 3625.0800 0.0000 345777.1545 0.0000 363254.1993 0.0000 363254.1993 363254.1993 0.0000 LINE MINIMIZER BRACKET: DX 2.14956e-05 2.3884e-06 DU -0.24034 9.03336e-05 DUDX -21380.4 -1022.49 1237.49 LINE MINIMIZER REDUCING GRADIENT FROM 285734 TO 285.734 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 2094.8610 5075.8185 5323.5181 1443.4107 -36.8560 3587.8553 0.0000 345777.7494 0.0000 363266.3568 0.0000 363266.3568 363266.3568 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000450571 DU 0 12.1575 DUDX -285734 -285734 344805 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 2085.1398 5074.8706 5278.0583 1439.7214 -36.8243 3606.2086 0.0000 345777.3456 0.0000 363224.5200 0.0000 363224.5200 363224.5200 0.0000 LINE MINIMIZER BRACKET: DX 0.000205847 0.000244724 DU -29.6793 41.8368 DUDX -285734 -1547.99 344805 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 2085.4591 5074.5773 5280.2297 1439.9097 -36.8276 3604.1752 0.0000 345777.3771 0.0000 363224.9005 0.0000 363224.9005 363224.9005 0.0000 LINE MINIMIZER BRACKET: DX 0.000205847 2.44724e-05 DU -29.6793 0.380479 DUDX -285734 -1547.99 32680.8 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 2085.1652 5074.8374 5278.2520 1439.7384 -36.8247 3606.0033 0.0000 345777.3485 0.0000 363224.5201 0.0000 363224.5201 363224.5201 0.0000 LINE MINIMIZER BRACKET: DX 0.000205847 2.44724e-06 DU -29.6793 0.000128483 DUDX -285734 -1547.99 1870.48 LINE MINIMIZER REDUCING GRADIENT FROM 261960 TO 261.96 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 2086.6965 5072.9276 5322.1072 1428.9468 -36.9427 3574.1882 0.0000 345777.9590 0.0000 363225.8826 0.0000 363225.8826 363225.8826 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00043946 DU 0 1.36245 DUDX -261960 -261960 280584 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 2081.4629 5070.8563 5280.9945 1432.8096 -36.8836 3588.5628 0.0000 345777.5820 0.0000 363195.3845 0.0000 363195.3845 363195.3845 0.0000 LINE MINIMIZER BRACKET: DX 0.00021716 0.0002223 DU -29.1357 30.4981 DUDX -261960 -3415.85 280584 PRESSURE: 1230 0 0 0 0 0 0 0 0 0 GPRESSURE: 1230 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1230 2081.5781 5070.7844 5283.2861 1432.2731 -36.8896 3586.9685 0.0000 345777.6147 0.0000 363195.6154 0.0000 363195.6154 363195.6154 0.0000 LINE MINIMIZER BRACKET: DX 0.00021716 2.223e-05 DU -29.1357 0.2309 DUDX -261960 -3415.85 24116.1 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 2081.4722 5070.8440 5281.2570 1432.7414 -36.8844 3588.3636 0.0000 345777.5862 0.0000 363195.3801 0.0000 363195.3801 363195.3801 0.0000 LINE MINIMIZER BRACKET: DX 2.7507e-06 1.94793e-05 DU -0.00433944 0.235239 DUDX -3415.85 -20.9178 24116.1 LINE MINIMIZER REDUCING GRADIENT FROM 293792 TO 293.792 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 2083.5670 5061.4206 5303.1386 1440.9314 -36.9520 3569.3721 0.0000 345776.8747 0.0000 363198.3524 0.0000 363198.3524 363198.3524 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00036738 DU 0 2.97224 DUDX -293792 -293792 305548 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 2078.8959 5064.0687 5273.1352 1435.4412 -36.9179 3577.4675 0.0000 345777.1791 0.0000 363169.2697 0.0000 363169.2697 363169.2697 0.0000 LINE MINIMIZER BRACKET: DX 0.000178767 0.000188613 DU -26.1105 29.0827 DUDX -293792 1148.8 305548 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 2078.8468 5064.5600 5272.3277 1435.0607 -36.9146 3578.4159 0.0000 345777.2144 0.0000 363169.5109 0.0000 363169.5109 363169.5109 0.0000 LINE MINIMIZER BRACKET: DX 1.78767e-05 0.000188613 DU -0.24122 29.0827 DUDX -28167.2 1148.8 305548 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 2078.8879 5064.1160 5273.0383 1435.4020 -36.9176 3577.5609 0.0000 345777.1820 0.0000 363169.2696 0.0000 363169.2696 363169.2696 0.0000 LINE MINIMIZER BRACKET: DX 1.6089e-05 1.78767e-06 DU -0.241269 4.86085e-05 DUDX -28167.2 -1780.13 1148.8 LINE MINIMIZER REDUCING GRADIENT FROM 300227 TO 300.227 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 2077.0459 5057.1371 5276.5464 1439.5488 -36.9635 3552.5708 0.0000 345776.3885 0.0000 363142.2740 0.0000 363142.2740 363142.2740 0.0000 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 2099.7659 5067.1701 5366.6833 1451.5730 -37.0047 3537.8898 0.0000 345776.0237 0.0000 363262.1011 0.0000 363262.1011 363262.1011 0.0000 LINE MINIMIZER BRACKET: DX 0.000335873 0.000335873 DU -26.9956 119.827 DUDX -300227 140333 569495 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 2074.9556 5057.5181 5265.8965 1437.3747 -36.9494 3559.3867 0.0000 345776.5941 0.0000 363134.7763 0.0000 363134.7763 363134.7763 0.0000 LINE MINIMIZER BRACKET: DX 0.000229093 0.00010678 DU -34.4933 7.49777 DUDX -300227 -117.652 140333 LINE MINIMIZER REDUCING GRADIENT FROM 266123 TO 266.123 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 2078.2685 5052.7639 5274.0899 1438.0958 -36.9722 3538.1038 0.0000 345775.9701 0.0000 363120.3199 0.0000 363120.3199 363120.3199 0.0000 PRESSURE: 1240 0 0 0 0 0 0 0 0 0 GPRESSURE: 1240 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1240 2105.0544 5063.6083 5385.4363 1447.1806 -36.9909 3526.3839 0.0000 345775.7241 0.0000 363266.3967 0.0000 363266.3967 363266.3967 0.0000 LINE MINIMIZER BRACKET: DX 0.000352905 0.000352905 DU -14.4564 146.077 DUDX -266123 187510 637207 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 2074.0638 5052.8293 5258.2225 1436.8054 -36.9633 3545.6845 0.0000 345776.1808 0.0000 363106.8230 0.0000 363106.8230 363106.8230 0.0000 LINE MINIMIZER BRACKET: DX 0.000208089 0.000144816 DU -27.9533 13.4969 DUDX -266123 -1066.89 187510 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 2074.3068 5052.7047 5259.0137 1436.8716 -36.9642 3544.8542 0.0000 345776.1563 0.0000 363106.9430 0.0000 363106.9430 363106.9430 0.0000 LINE MINIMIZER BRACKET: DX 0.000208089 1.44816e-05 DU -27.9533 0.119959 DUDX -266123 -1066.89 17719.1 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 2074.0864 5052.8157 5258.2937 1436.8114 -36.9634 3545.6007 0.0000 345776.1781 0.0000 363106.8225 0.0000 363106.8225 363106.8225 0.0000 LINE MINIMIZER BRACKET: DX 1.44816e-06 1.30334e-05 DU -0.000488151 0.120447 DUDX -1066.89 809.657 17719.1 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 2074.0784 5052.8205 5258.2684 1436.8093 -36.9634 3545.6303 0.0000 345776.1790 0.0000 363106.8224 0.0000 363106.8224 363106.8224 0.0000 LINE MINIMIZER BRACKET: DX 9.36922e-07 5.11237e-07 DU -0.000606292 0.000118142 DUDX -1066.89 147.139 809.657 LINE MINIMIZER REDUCING GRADIENT FROM 356654 TO 356.654 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 2077.5787 5050.3103 5275.7008 1436.5073 -36.9816 3523.2774 0.0000 345776.0790 0.0000 363102.4719 0.0000 363102.4719 363102.4719 0.0000 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 2102.3216 5062.0367 5388.9926 1442.4783 -36.9957 3509.5529 0.0000 345776.3358 0.0000 363244.7222 0.0000 363244.7222 363244.7222 0.0000 LINE MINIMIZER BRACKET: DX 0.000256038 0.000256038 DU -4.35049 142.25 DUDX -356654 292076 799437 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 2073.2942 5049.7842 5253.2298 1435.7988 -36.9735 3532.7619 0.0000 345776.0825 0.0000 363083.9780 0.0000 363083.9780 363083.9780 0.0000 LINE MINIMIZER BRACKET: DX 0.000135057 0.000120981 DU -22.8444 18.4939 DUDX -356654 8415.37 292076 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 2073.1087 5049.9180 5252.1989 1435.8116 -36.9725 3533.9403 0.0000 345776.0879 0.0000 363084.0928 0.0000 363084.0928 363084.0928 0.0000 LINE MINIMIZER BRACKET: DX 1.35057e-05 0.000120981 DU -0.11475 18.4939 DUDX -25481.3 8415.37 292076 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 2073.2426 5049.8139 5252.9438 1435.8002 -36.9733 3533.0529 0.0000 345776.0840 0.0000 363083.9641 0.0000 363083.9641 363083.9641 0.0000 LINE MINIMIZER BRACKET: DX 1.01454e-05 3.36024e-06 DU -0.1287 0.0139505 DUDX -25481.3 31.3544 8415.37 LINE MINIMIZER REDUCING GRADIENT FROM 267789 TO 267.789 PRESSURE: 1250 0 0 0 0 0 0 0 0 0 GPRESSURE: 1250 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1250 2071.0444 5055.1733 5271.2877 1422.1166 -37.0221 3504.9395 0.0000 345777.3078 0.0000 363064.8471 0.0000 363064.8471 363064.8471 0.0000 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 2089.4280 5075.7870 5374.4773 1416.6457 -37.0666 3484.0833 0.0000 345778.8920 0.0000 363182.2468 0.0000 363182.2468 363182.2468 0.0000 LINE MINIMIZER BRACKET: DX 0.000325218 0.000325218 DU -19.1169 117.4 DUDX -267789 151497 569675 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 2069.4676 5051.4778 5254.9072 1426.0891 -37.0050 3514.2242 0.0000 345776.8250 0.0000 363055.9858 0.0000 363055.9858 363055.9858 0.0000 LINE MINIMIZER BRACKET: DX 0.000208065 0.000117153 DU -27.9783 8.86139 DUDX -267789 -268.382 151497 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 2069.5054 5051.7581 5256.0469 1425.6436 -37.0068 3513.2532 0.0000 345776.8716 0.0000 363056.0721 0.0000 363056.0721 363056.0721 0.0000 LINE MINIMIZER BRACKET: DX 0.000208065 1.17153e-05 DU -27.9783 0.0863063 DUDX -267789 -268.382 14915.4 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 2069.4702 5051.5049 5255.0162 1426.0440 -37.0052 3514.1266 0.0000 345776.8296 0.0000 363055.9864 0.0000 363055.9864 363055.9864 0.0000 LINE MINIMIZER BRACKET: DX 0.000208065 1.17153e-06 DU -27.9783 0.000657791 DUDX -267789 -268.382 1249.96 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 2069.4680 5051.4822 5254.9247 1426.0818 -37.0051 3514.2084 0.0000 345776.8260 0.0000 363055.9860 0.0000 363055.9860 363055.9860 0.0000 LINE MINIMIZER BRACKET: DX 0.000208065 1.89439e-07 DU -27.9783 0.000292382 DUDX -267789 -268.382 -22.8589 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 2069.4676 5051.4778 5254.9072 1426.0891 -37.0050 3514.2242 0.0000 345776.8250 0.0000 363055.9858 0.0000 363055.9858 363055.9858 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 257142 TO 257.142 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 2068.8540 5045.3985 5271.7870 1424.6224 -37.0153 3498.6591 0.0000 345777.8535 0.0000 363050.1594 0.0000 363050.1594 363050.1594 0.0000 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 2088.5996 5052.8725 5382.7169 1430.6395 -37.0221 3492.8333 0.0000 345779.2368 0.0000 363189.8764 0.0000 363189.8764 363189.8764 0.0000 LINE MINIMIZER BRACKET: DX 0.00032693 0.00032693 DU -5.82639 139.717 DUDX -257142 213172 633260 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 2066.6315 5046.5337 5251.2538 1424.3297 -37.0110 3504.6676 0.0000 345777.3355 0.0000 363033.7409 0.0000 363033.7409 363033.7409 0.0000 LINE MINIMIZER BRACKET: DX 0.000176077 0.000150853 DU -22.2448 16.4185 DUDX -257142 2465.91 213172 PRESSURE: 1260 0 0 0 0 0 0 0 0 0 GPRESSURE: 1260 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1260 2066.6524 5046.8530 5250.2418 1424.4028 -37.0104 3505.5010 0.0000 345777.2797 0.0000 363033.9204 0.0000 363033.9204 363033.9204 0.0000 LINE MINIMIZER BRACKET: DX 1.76077e-05 0.000150853 DU -0.179446 16.4185 DUDX -22902.3 2465.91 213172 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 2066.6310 5046.5639 5251.1392 1424.3360 -37.0109 3504.7497 0.0000 345777.3298 0.0000 363033.7386 0.0000 363033.7386 363033.7386 0.0000 LINE MINIMIZER BRACKET: DX 1.58469e-05 1.76077e-06 DU -0.181751 0.00230484 DUDX -22902.3 -64.0343 2465.91 LINE MINIMIZER REDUCING GRADIENT FROM 272748 TO 272.748 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 2064.2606 5035.4031 5262.7087 1425.5726 -37.0152 3484.4174 0.0000 345778.5971 0.0000 363013.9443 0.0000 363013.9443 363013.9443 0.0000 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 2083.7940 5037.1059 5347.1439 1432.3005 -37.0166 3471.4656 0.0000 345780.2102 0.0000 363115.0037 0.0000 363115.0037 363115.0037 0.0000 LINE MINIMIZER BRACKET: DX 0.000299169 0.000299169 DU -19.7943 101.059 DUDX -272748 138174 534471 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 2062.6297 5037.7462 5250.4128 1424.5346 -37.0141 3490.4655 0.0000 345778.1296 0.0000 363006.9042 0.0000 363006.9042 363006.9042 0.0000 LINE MINIMIZER BRACKET: DX 0.00019802 0.000101149 DU -26.8344 7.04008 DUDX -272748 787.287 138174 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 2062.6021 5038.3763 5248.9959 1424.4052 -37.0138 3491.7482 0.0000 345778.0425 0.0000 363007.1564 0.0000 363007.1564 363007.1564 0.0000 LINE MINIMIZER BRACKET: DX 1.9802e-05 0.000101149 DU -0.252149 7.04008 DUDX -26296.4 787.287 138174 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 2062.6227 5037.8067 5250.2564 1424.5205 -37.0141 3490.5923 0.0000 345778.1211 0.0000 363006.9056 0.0000 363006.9056 363006.9056 0.0000 LINE MINIMIZER BRACKET: DX 1.9802e-06 0.000101149 DU -0.00136165 7.04008 DUDX -1918.02 787.287 138174 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 2062.6278 5037.7623 5250.3707 1424.5308 -37.0141 3490.4993 0.0000 345778.1274 0.0000 363006.9042 0.0000 363006.9042 363006.9042 0.0000 LINE MINIMIZER BRACKET: DX 1.4517e-06 5.28498e-07 DU -0.0014082 4.65548e-05 DUDX -1918.02 65.3352 787.287 LINE MINIMIZER REDUCING GRADIENT FROM 221246 TO 221.246 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 2064.7238 5032.4959 5266.6437 1424.8510 -37.0584 3467.1850 0.0000 345780.3135 0.0000 362999.1546 0.0000 362999.1546 362999.1546 0.0000 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 2086.3376 5039.8770 5384.1854 1434.1160 -37.0994 3450.8951 0.0000 345782.8249 0.0000 363141.1365 0.0000 363141.1365 363141.1365 0.0000 LINE MINIMIZER BRACKET: DX 0.000353873 0.000353873 DU -7.74959 141.982 DUDX -221246 184357 619042 PRESSURE: 1270 0 0 0 0 0 0 0 0 0 GPRESSURE: 1270 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1270 2061.4596 5033.2656 5247.5172 1423.6135 -37.0390 3476.7343 0.0000 345779.2959 0.0000 362984.8472 0.0000 362984.8472 362984.8472 0.0000 LINE MINIMIZER BRACKET: DX 0.000195723 0.00015815 DU -22.057 14.3074 DUDX -221246 -2065.34 184357 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 2061.6145 5033.0742 5248.5430 1423.6572 -37.0410 3475.7162 0.0000 345779.3952 0.0000 362984.9594 0.0000 362984.9594 362984.9594 0.0000 LINE MINIMIZER BRACKET: DX 0.000195723 1.5815e-05 DU -22.057 0.112173 DUDX -221246 -2065.34 16208.5 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 2061.4751 5033.2428 5247.6232 1423.6175 -37.0392 3476.6188 0.0000 345779.3068 0.0000 362984.8451 0.0000 362984.8451 362984.8451 0.0000 LINE MINIMIZER BRACKET: DX 1.7833e-06 1.40317e-05 DU -0.00206534 0.114238 DUDX -2065.34 -9.25091 16208.5 LINE MINIMIZER REDUCING GRADIENT FROM 278441 TO 278.441 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 2067.3892 5019.3267 5246.1315 1429.4522 -37.0603 3463.7321 0.0000 345781.4634 0.0000 362970.4349 0.0000 362970.4349 362970.4349 0.0000 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 2091.4127 5017.9559 5316.2049 1440.5479 -37.0784 3458.8483 0.0000 345783.9345 0.0000 363071.8258 0.0000 363071.8258 363071.8258 0.0000 LINE MINIMIZER BRACKET: DX 0.000277505 0.000277505 DU -14.4102 101.391 DUDX -278441 165084 559249 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 2063.0436 5023.1554 5237.4466 1426.5875 -37.0526 3467.7022 0.0000 345780.6068 0.0000 362961.4895 0.0000 362961.4895 362961.4895 0.0000 LINE MINIMIZER BRACKET: DX 0.000171954 0.000105551 DU -23.3557 8.94543 DUDX -278441 3105.6 165084 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 2062.5810 5023.9501 5237.0657 1426.1947 -37.0513 3468.4577 0.0000 345780.4715 0.0000 362961.6694 0.0000 362961.6694 362961.6694 0.0000 LINE MINIMIZER BRACKET: DX 1.71954e-05 0.000105551 DU -0.17989 8.94543 DUDX -24052.1 3105.6 165084 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 2062.9871 5023.2439 5237.3879 1426.5415 -37.0525 3467.7872 0.0000 345780.5919 0.0000 362961.4870 0.0000 362961.4870 362961.4870 0.0000 LINE MINIMIZER BRACKET: DX 1.52273e-05 1.96807e-06 DU -0.182366 0.00247625 DUDX -24052.1 8.51287 3105.6 LINE MINIMIZER REDUCING GRADIENT FROM 204588 TO 204.588 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 2066.0350 5003.1210 5256.5951 1427.0176 -37.0452 3451.4640 0.0000 345783.5120 0.0000 362950.6995 0.0000 362950.6995 362950.6995 0.0000 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 2090.1324 4995.1837 5355.5811 1433.9859 -37.0350 3442.3818 0.0000 345786.7467 0.0000 363066.9766 0.0000 363066.9766 363066.9766 0.0000 LINE MINIMIZER BRACKET: DX 0.000371683 0.000371683 DU -10.7875 116.277 DUDX -204588 144501 477617 PRESSURE: 1280 0 0 0 0 0 0 0 0 0 GPRESSURE: 1280 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1280 2062.2214 5010.0305 5238.5815 1426.0145 -37.0485 3457.3874 0.0000 345782.2589 0.0000 362939.4457 0.0000 362939.4457 362939.4457 0.0000 LINE MINIMIZER BRACKET: DX 0.000216925 0.000154758 DU -22.0413 11.2539 DUDX -204588 592.347 144501 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 2061.9773 5011.1670 5237.1881 1425.9650 -37.0490 3458.3174 0.0000 345782.0868 0.0000 362939.6526 0.0000 362939.6526 362939.6526 0.0000 LINE MINIMIZER BRACKET: DX 2.16925e-05 0.000154758 DU -0.206908 11.2539 DUDX -19733.1 592.347 144501 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 2062.1938 5010.1423 5238.4295 1426.0086 -37.0486 3457.4793 0.0000 345782.2408 0.0000 362939.4457 0.0000 362939.4457 362939.4457 0.0000 LINE MINIMIZER BRACKET: DX 1.95233e-05 2.16925e-06 DU -0.206916 8.57696e-06 DUDX -19733.1 -1438.81 592.347 LINE MINIMIZER REDUCING GRADIENT FROM 243985 TO 243.985 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 2066.1178 4991.9304 5259.1757 1425.8806 -37.0324 3443.1850 0.0000 345786.0088 0.0000 362935.2659 0.0000 362935.2659 362935.2659 0.0000 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 2091.2105 4986.0043 5373.8630 1434.0455 -37.0143 3435.4987 0.0000 345790.0827 0.0000 363073.6903 0.0000 363073.6903 363073.6903 0.0000 LINE MINIMIZER BRACKET: DX 0.000305866 0.000305866 DU -4.17976 138.424 DUDX -243985 219965 677349 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 2061.6697 4998.9822 5237.7391 1424.8909 -37.0403 3449.0973 0.0000 345784.1980 0.0000 362919.5369 0.0000 362919.5369 362919.5369 0.0000 LINE MINIMIZER BRACKET: DX 0.000161878 0.000143988 DU -19.9088 15.729 DUDX -243985 -924.111 219965 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 2061.9058 4998.1551 5238.9373 1424.9060 -37.0395 3448.4405 0.0000 345784.3757 0.0000 362919.6809 0.0000 362919.6809 362919.6809 0.0000 LINE MINIMIZER BRACKET: DX 0.000161878 1.43988e-05 DU -19.9088 0.14402 DUDX -243985 -924.111 20998.2 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 2061.6912 4998.8983 5237.8495 1424.8916 -37.0402 3449.0309 0.0000 345784.2154 0.0000 362919.5367 0.0000 362919.5367 362919.5367 0.0000 LINE MINIMIZER BRACKET: DX 1.43988e-06 1.29589e-05 DU -0.000218309 0.144239 DUDX -924.111 1266.08 20998.2 LINE MINIMIZER REDUCING GRADIENT FROM 208356 TO 208.356 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 2060.8670 4979.0734 5249.7808 1425.8767 -36.9953 3441.3487 0.0000 345788.4712 0.0000 362908.4226 0.0000 362908.4226 362908.4226 0.0000 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 2079.0553 4972.0732 5333.0004 1432.6329 -36.9488 3441.5278 0.0000 345793.0257 0.0000 363014.3665 0.0000 363014.3665 363014.3665 0.0000 LINE MINIMIZER BRACKET: DX 0.000348351 0.000348351 DU -11.1141 105.944 DUDX -208356 139943 465268 PRESSURE: 1290 0 0 0 0 0 0 0 0 0 GPRESSURE: 1290 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1290 2058.9088 4985.6135 5235.8295 1424.7637 -37.0138 3443.5412 0.0000 345786.7025 0.0000 362898.3454 0.0000 362898.3454 362898.3454 0.0000 LINE MINIMIZER BRACKET: DX 0.000206512 0.000141838 DU -21.1913 10.0772 DUDX -208356 1442.48 139943 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 2058.8862 4986.7419 5234.8160 1424.6825 -37.0164 3443.9680 0.0000 345786.4493 0.0000 362898.5275 0.0000 362898.5275 362898.5275 0.0000 LINE MINIMIZER BRACKET: DX 2.06512e-05 0.000141838 DU -0.182133 10.0772 DUDX -19087.9 1442.48 139943 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 2058.9035 4985.7243 5235.7163 1424.7546 -37.0140 3443.5826 0.0000 345786.6783 0.0000 362898.3456 0.0000 362898.3456 362898.3456 0.0000 LINE MINIMIZER BRACKET: DX 2.06512e-06 0.000141838 DU -0.000262824 10.0772 DUDX -606.21 1442.48 139943 LINE MINIMIZER REDUCING GRADIENT FROM 191163 TO 191.163 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 2053.8427 4977.9370 5254.3120 1421.5219 -36.9905 3426.8321 0.0000 345792.0696 0.0000 362889.5248 0.0000 362889.5248 362889.5248 0.0000 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 2068.4643 4983.1491 5353.9882 1424.4762 -36.9649 3417.0941 0.0000 345797.7494 0.0000 363007.9563 0.0000 363007.9563 363007.9563 0.0000 LINE MINIMIZER BRACKET: DX 0.000375633 0.000375633 DU -8.8208 118.431 DUDX -191163 146112 482912 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 2053.6074 4979.6978 5236.4000 1422.1609 -37.0009 3433.1866 0.0000 345789.7110 0.0000 362877.7628 0.0000 362877.7628 362877.7628 0.0000 LINE MINIMIZER BRACKET: DX 0.000213822 0.000161811 DU -20.5829 11.7621 DUDX -191163 -538.814 146112 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 2053.4666 4979.4132 5237.5097 1422.0455 -36.9999 3432.4926 0.0000 345789.9440 0.0000 362877.8718 0.0000 362877.8718 362877.8718 0.0000 LINE MINIMIZER BRACKET: DX 0.000213822 1.61811e-05 DU -20.5829 0.108989 DUDX -191163 -538.814 14066.5 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 2053.5916 4979.6683 5236.5042 1422.1489 -37.0008 3433.1166 0.0000 345789.7341 0.0000 362877.7629 0.0000 362877.7629 362877.7629 0.0000 LINE MINIMIZER BRACKET: DX 0.000213822 1.61811e-06 DU -20.5829 0.000130998 DUDX -191163 -538.814 921.011 LINE MINIMIZER REDUCING GRADIENT FROM 195951 TO 195.951 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 2051.2287 4968.1618 5247.1161 1425.6657 -36.9939 3419.1004 0.0000 345795.2848 0.0000 362869.5637 0.0000 362869.5637 362869.5637 0.0000 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 2069.0201 4969.9074 5334.7338 1436.2877 -36.9859 3412.3325 0.0000 345801.1405 0.0000 362986.4362 0.0000 362986.4362 362986.4362 0.0000 LINE MINIMIZER BRACKET: DX 0.000361795 0.000361795 DU -8.19924 116.873 DUDX -195951 150695 493028 PRESSURE: 1300 0 0 0 0 0 0 0 0 0 GPRESSURE: 1300 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1300 2049.8012 4971.5438 5232.9746 1423.2524 -36.9971 3424.3049 0.0000 345792.8364 0.0000 362857.7162 0.0000 362857.7162 362857.7162 0.0000 LINE MINIMIZER BRACKET: DX 0.000204546 0.000157249 DU -20.0467 11.8474 DUDX -195951 -16.088 150695 LINE MINIMIZER REDUCING GRADIENT FROM 184190 TO 184.19 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 2047.2827 4950.7302 5257.1133 1429.7051 -36.9811 3410.5601 0.0000 345798.3551 0.0000 362856.7653 0.0000 362856.7653 362856.7653 0.0000 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 2065.7931 4942.2706 5371.4357 1442.7161 -36.9634 3404.7728 0.0000 345804.2383 0.0000 362994.2632 0.0000 362994.2632 362994.2632 0.0000 LINE MINIMIZER BRACKET: DX 0.000395919 0.000395919 DU -0.950902 137.498 DUDX -184190 176066 514018 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 2045.9112 4959.4728 5233.3962 1425.6875 -36.9892 3416.3580 0.0000 345795.5889 0.0000 362839.4253 0.0000 362839.4253 362839.4253 0.0000 LINE MINIMIZER BRACKET: DX 0.000200624 0.000195296 DU -18.2909 17.34 DUDX -184190 820.26 176066 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 2046.0587 4960.5395 5232.2451 1425.3664 -36.9900 3417.0622 0.0000 345795.3099 0.0000 362839.5918 0.0000 362839.5918 362839.5918 0.0000 LINE MINIMIZER BRACKET: DX 2.00624e-05 0.000195296 DU -0.166463 17.34 DUDX -17401.5 820.26 176066 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 2045.9235 4959.5781 5233.2702 1425.6546 -36.9893 3416.4275 0.0000 345795.5613 0.0000 362839.4259 0.0000 362839.4259 362839.4259 0.0000 LINE MINIMIZER BRACKET: DX 2.00624e-06 0.000195296 DU -0.000554382 17.34 DUDX -999.451 820.26 176066 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 2045.9157 4959.5121 5233.3488 1425.6752 -36.9893 3416.3840 0.0000 345795.5788 0.0000 362839.4253 0.0000 362839.4253 362839.4253 0.0000 LINE MINIMIZER BRACKET: DX 7.50343e-07 0.000195296 DU -2.66391e-05 17.34 DUDX 139.718 820.26 176066 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 2045.9112 4959.4728 5233.3962 1425.6875 -36.9892 3416.3580 0.0000 345795.5889 0.0000 362839.4253 0.0000 362839.4253 362839.4253 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 201342 TO 201.342 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 2044.4734 4949.2315 5250.9478 1429.2934 -36.9945 3391.9471 0.0000 345801.7564 0.0000 362830.6551 0.0000 362830.6551 362830.6551 0.0000 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 2066.5432 4952.8764 5347.8690 1439.5074 -36.9971 3376.3917 0.0000 345808.3386 0.0000 362954.5293 0.0000 362954.5293 362954.5293 0.0000 LINE MINIMIZER BRACKET: DX 0.000364921 0.000364921 DU -8.77026 123.874 DUDX -201342 156583 522166 PRESSURE: 1310 0 0 0 0 0 0 0 0 0 GPRESSURE: 1310 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1310 2042.2699 4951.9650 5233.7412 1426.9292 -36.9926 3401.4367 0.0000 345799.0346 0.0000 362818.3841 0.0000 362818.3841 362818.3841 0.0000 LINE MINIMIZER BRACKET: DX 0.000206739 0.000158181 DU -21.0412 12.2709 DUDX -201342 -1011.34 156583 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 2042.2943 4951.5743 5234.7896 1427.1101 -36.9928 3400.4129 0.0000 345799.3037 0.0000 362818.4920 0.0000 362818.4920 362818.4920 0.0000 LINE MINIMIZER BRACKET: DX 0.000206739 1.58181e-05 DU -21.0412 0.107884 DUDX -201342 -1011.34 14605.9 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 2042.2704 4951.9248 5233.8394 1426.9467 -36.9926 3401.3336 0.0000 345799.0614 0.0000 362818.3837 0.0000 362818.3837 362818.3837 0.0000 LINE MINIMIZER BRACKET: DX 1.58181e-06 1.42363e-05 DU -0.000393566 0.108278 DUDX -1011.34 548.618 14605.9 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 2042.2701 4951.9386 5233.8055 1426.9407 -36.9926 3401.3691 0.0000 345799.0519 0.0000 362818.3833 0.0000 362818.3833 362818.3833 0.0000 LINE MINIMIZER BRACKET: DX 1.03768e-06 5.44134e-07 DU -0.000822994 0.000429429 DUDX -1011.34 11.9571 548.618 LINE MINIMIZER REDUCING GRADIENT FROM 181078 TO 181.078 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 2044.4822 4939.9261 5245.7691 1433.7119 -36.9856 3387.3090 0.0000 345803.6379 0.0000 362817.8506 0.0000 362817.8506 362817.8506 0.0000 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 2069.8170 4941.3175 5351.9232 1448.2900 -36.9758 3380.9678 0.0000 345808.6759 0.0000 362964.0156 0.0000 362964.0156 362964.0156 0.0000 LINE MINIMIZER BRACKET: DX 0.00038413 0.00038413 DU -0.532726 146.165 DUDX -181078 183219 584131 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 2040.5614 4944.2030 5228.8051 1429.4246 -36.9894 3393.3273 0.0000 345801.3099 0.0000 362800.6419 0.0000 362800.6419 362800.6419 0.0000 LINE MINIMIZER BRACKET: DX 0.000193508 0.000190622 DU -17.7414 17.2087 DUDX -181078 -1245.34 183219 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 2040.7014 4943.6262 5229.5037 1429.7697 -36.9891 3392.6404 0.0000 345801.5382 0.0000 362800.7906 0.0000 362800.7906 362800.7906 0.0000 LINE MINIMIZER BRACKET: DX 0.000193508 1.90622e-05 DU -17.7414 0.148763 DUDX -181078 -1245.34 16834.3 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 2040.5729 4944.1438 5228.8652 1429.4583 -36.9894 3393.2577 0.0000 345801.3323 0.0000 362800.6408 0.0000 362800.6408 362800.6408 0.0000 LINE MINIMIZER BRACKET: DX 1.90622e-06 1.7156e-05 DU -0.00101313 0.149776 DUDX -1245.34 559.336 16834.3 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 2040.5699 4944.1590 5228.8496 1429.4497 -36.9894 3393.2755 0.0000 345801.3264 0.0000 362800.6407 0.0000 362800.6407 362800.6407 0.0000 LINE MINIMIZER BRACKET: DX 1.4175e-06 4.88722e-07 DU -0.00120317 0.000190039 DUDX -1245.34 96.5794 559.336 LINE MINIMIZER REDUCING GRADIENT FROM 174812 TO 174.812 PRESSURE: 1320 0 0 0 0 0 0 0 0 0 GPRESSURE: 1320 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1320 2038.6592 4933.9429 5270.7051 1428.1558 -36.9861 3376.9544 0.0000 345803.7942 0.0000 362815.2255 0.0000 362815.2255 362815.2255 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000379337 DU 0 14.5849 DUDX -174812 -174812 251624 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 2037.4181 4938.4951 5232.0110 1428.0327 -36.9882 3385.8016 0.0000 345802.2805 0.0000 362787.0507 0.0000 362787.0507 362787.0507 0.0000 LINE MINIMIZER BRACKET: DX 0.000155473 0.000223863 DU -13.5899 28.1748 DUDX -174812 -170.728 251624 LINE MINIMIZER REDUCING GRADIENT FROM 177605 TO 177.605 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 2032.1477 4943.4285 5251.3351 1424.3304 -37.0304 3361.0946 0.0000 345803.3822 0.0000 362778.6880 0.0000 362778.6880 362778.6880 0.0000 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 2045.2379 4960.5893 5343.3928 1427.1587 -37.0700 3343.1304 0.0000 345805.0096 0.0000 362887.4487 0.0000 362887.4487 362887.4487 0.0000 LINE MINIMIZER BRACKET: DX 0.000360704 0.000360704 DU -8.36275 108.761 DUDX -177605 135535 471110 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 2032.1447 4939.8190 5234.6573 1425.1369 -37.0127 3370.8165 0.0000 345802.8501 0.0000 362768.4118 0.0000 362768.4118 362768.4118 0.0000 LINE MINIMIZER BRACKET: DX 0.000206696 0.000154008 DU -18.6389 10.2761 DUDX -177605 -1346.34 135535 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 2031.9944 4940.0793 5235.7438 1425.0036 -37.0145 3369.7890 0.0000 345802.8989 0.0000 362768.4946 0.0000 362768.4946 362768.4946 0.0000 LINE MINIMIZER BRACKET: DX 0.000206696 1.54008e-05 DU -18.6389 0.0827513 DUDX -177605 -1346.34 12130.4 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 2032.1281 4939.8441 5234.7604 1425.1230 -37.0128 3370.7130 0.0000 345802.8554 0.0000 362768.4112 0.0000 362768.4112 362768.4112 0.0000 LINE MINIMIZER BRACKET: DX 1.54286e-06 1.38579e-05 DU -0.000641763 0.0833931 DUDX -1346.34 1.52978 12130.4 LINE MINIMIZER REDUCING GRADIENT FROM 177742 TO 177.742 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 2032.8409 4940.8196 5242.3147 1433.2331 -37.0468 3350.6376 0.0000 345802.3560 0.0000 362765.1551 0.0000 362765.1551 362765.1551 0.0000 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 2050.3536 4951.8052 5329.1556 1447.2580 -37.0775 3337.1895 0.0000 345802.4170 0.0000 362881.1013 0.0000 362881.1013 362881.1013 0.0000 LINE MINIMIZER BRACKET: DX 0.000351832 0.000351832 DU -3.25611 115.946 DUDX -177742 160125 498224 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 2030.3878 4939.1066 5228.8756 1428.6765 -37.0311 3359.3184 0.0000 345802.5228 0.0000 362751.8565 0.0000 362751.8565 362751.8565 0.0000 LINE MINIMIZER BRACKET: DX 0.000185528 0.000166304 DU -16.5547 13.2986 DUDX -177742 -221.271 160125 PRESSURE: 1330 0 0 0 0 0 0 0 0 0 GPRESSURE: 1330 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1330 2030.4633 4939.1771 5229.4201 1429.0732 -37.0327 3358.3846 0.0000 345802.5011 0.0000 362751.9867 0.0000 362751.9867 362751.9867 0.0000 LINE MINIMIZER BRACKET: DX 0.000185528 1.66304e-05 DU -16.5547 0.130233 DUDX -177742 -221.271 15803 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 2030.3936 4939.1126 5228.9220 1428.7156 -37.0313 3359.2243 0.0000 345802.5207 0.0000 362751.8576 0.0000 362751.8576 362751.8576 0.0000 LINE MINIMIZER BRACKET: DX 0.000185528 1.66304e-06 DU -16.5547 0.00111826 DUDX -177742 -221.271 1380.7 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 2030.3885 4939.1073 5228.8812 1428.6814 -37.0311 3359.3067 0.0000 345802.5227 0.0000 362751.8566 0.0000 362751.8566 362751.8566 0.0000 LINE MINIMIZER BRACKET: DX 0.000185528 2.05878e-07 DU -16.5547 0.000135963 DUDX -177742 -221.271 -22.9623 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 2030.3878 4939.1066 5228.8756 1428.6765 -37.0311 3359.3184 0.0000 345802.5228 0.0000 362751.8565 0.0000 362751.8565 362751.8565 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 212342 TO 212.342 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 2031.8996 4939.9940 5244.6234 1433.2978 -37.0397 3332.9024 0.0000 345800.9452 0.0000 362746.6226 0.0000 362746.6226 362746.6226 0.0000 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 2048.7554 4950.7957 5330.0740 1443.3467 -37.0452 3313.1190 0.0000 345799.9680 0.0000 362849.0136 0.0000 362849.0136 362849.0136 0.0000 LINE MINIMIZER BRACKET: DX 0.000291549 0.000291549 DU -5.23391 102.391 DUDX -212342 171391 526021 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 2029.3088 4938.3795 5228.3509 1430.5250 -37.0362 3344.0446 0.0000 345801.5888 0.0000 362735.1614 0.0000 362735.1614 362735.1614 0.0000 LINE MINIMIZER BRACKET: DX 0.000159596 0.000131953 DU -16.6951 11.4612 DUDX -212342 1424.94 171391 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 2029.2087 4938.3207 5227.3877 1430.2658 -37.0358 3345.4836 0.0000 345801.6749 0.0000 362735.3057 0.0000 362735.3057 362735.3057 0.0000 LINE MINIMIZER BRACKET: DX 1.59596e-05 0.000131953 DU -0.144302 11.4612 DUDX -19490.2 1424.94 171391 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 2029.2967 4938.3723 5228.2446 1430.4984 -37.0362 3344.1876 0.0000 345801.5968 0.0000 362735.1603 0.0000 362735.1603 362735.1603 0.0000 LINE MINIMIZER BRACKET: DX 1.43636e-05 1.59596e-06 DU -0.145406 0.00110417 DUDX -19490.2 -663.141 1424.94 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 2029.2996 4938.3740 5228.2704 1430.5049 -37.0362 3344.1526 0.0000 345801.5949 0.0000 362735.1603 0.0000 362735.1603 362735.1603 0.0000 LINE MINIMIZER BRACKET: DX 3.90534e-07 1.20542e-06 DU -3.4449e-06 0.00110762 DUDX -663.141 -152.119 1424.94 LINE MINIMIZER REDUCING GRADIENT FROM 190457 TO 190.457 PRESSURE: 1340 0 0 0 0 0 0 0 0 0 GPRESSURE: 1340 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1340 2030.2378 4947.4960 5246.6784 1429.3550 -37.0286 3315.3941 0.0000 345798.4439 0.0000 362730.5765 0.0000 362730.5765 362730.5765 0.0000 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 2045.4056 4967.1898 5343.2973 1434.1174 -37.0172 3292.8317 0.0000 345795.9517 0.0000 362841.7764 0.0000 362841.7764 362841.7764 0.0000 LINE MINIMIZER BRACKET: DX 0.000323723 0.000323723 DU -4.58373 111.2 DUDX -190457 164093 522041 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 2028.0402 4941.9829 5228.5902 1429.1536 -37.0325 3327.8635 0.0000 345799.8168 0.0000 362718.4147 0.0000 362718.4147 362718.4147 0.0000 LINE MINIMIZER BRACKET: DX 0.000174719 0.000149004 DU -16.7456 12.1618 DUDX -190457 -572.062 164093 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 2028.1246 4942.4334 5229.6537 1429.1175 -37.0322 3326.5576 0.0000 345799.6727 0.0000 362718.5274 0.0000 362718.5274 362718.5274 0.0000 LINE MINIMIZER BRACKET: DX 0.000174719 1.49004e-05 DU -16.7456 0.112659 DUDX -190457 -572.062 15802 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 2028.0473 4942.0270 5228.6892 1429.1494 -37.0325 3327.7323 0.0000 345799.8021 0.0000 362718.4148 0.0000 362718.4148 362718.4148 0.0000 LINE MINIMIZER BRACKET: DX 0.000174719 1.49004e-06 DU -16.7456 7.84551e-05 DUDX -190457 -572.062 1064.14 LINE MINIMIZER REDUCING GRADIENT FROM 214054 TO 214.054 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 2033.1310 4943.5636 5249.8203 1427.2536 -37.0131 3310.0240 0.0000 345794.1953 0.0000 362720.9746 0.0000 362720.9746 362720.9746 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000288044 DU 0 2.55978 DUDX -214054 -214054 222457 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 2028.6143 4941.5128 5227.9146 1427.5384 -37.0237 3318.3422 0.0000 345797.0252 0.0000 362703.9239 0.0000 362703.9239 362703.9239 0.0000 LINE MINIMIZER BRACKET: DX 0.000138281 0.000149763 DU -14.4909 17.0507 DUDX -214054 2569.04 222457 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 2028.4016 4941.4605 5227.0519 1427.6408 -37.0246 3319.2081 0.0000 345797.2955 0.0000 362704.0338 0.0000 362704.0338 362704.0338 0.0000 LINE MINIMIZER BRACKET: DX 1.38281e-05 0.000149763 DU -0.109906 17.0507 DUDX -18554.1 2569.04 222457 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 2028.5865 4941.5052 5227.7984 1427.5502 -37.0238 3318.4471 0.0000 345797.0577 0.0000 362703.9212 0.0000 362703.9212 362703.9212 0.0000 LINE MINIMIZER BRACKET: DX 1.21392e-05 1.68892e-06 DU -0.11255 0.00264329 DUDX -18554.1 -3.71932 2569.04 LINE MINIMIZER REDUCING GRADIENT FROM 187399 TO 187.399 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 2032.0738 4942.0228 5249.5497 1422.8777 -37.0370 3298.1334 0.0000 345789.1894 0.0000 362696.8098 0.0000 362696.8098 362696.8098 0.0000 PRESSURE: 1350 0 0 0 0 0 0 0 0 0 GPRESSURE: 1350 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1350 2053.5776 4953.5732 5337.1366 1424.3545 -37.0459 3283.9408 0.0000 345782.0854 0.0000 362797.6222 0.0000 362797.6222 362797.6222 0.0000 LINE MINIMIZER BRACKET: DX 0.000337168 0.000337168 DU -7.11143 100.812 DUDX -187399 141860 453195 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 2028.3574 4940.4528 5231.6168 1424.1497 -37.0318 3306.2281 0.0000 345792.5211 0.0000 362686.2942 0.0000 362686.2942 362686.2942 0.0000 LINE MINIMIZER BRACKET: DX 0.000190405 0.000146763 DU -17.627 10.5156 DUDX -187399 918.723 141860 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 2028.1239 4940.4015 5230.2309 1424.4006 -37.0311 3307.3629 0.0000 345792.9644 0.0000 362686.4530 0.0000 362686.4530 362686.4530 0.0000 LINE MINIMIZER BRACKET: DX 1.90405e-05 0.000146763 DU -0.158866 10.5156 DUDX -17589 918.723 141860 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 2028.3315 4940.4461 5231.4684 1424.1739 -37.0317 3306.3407 0.0000 345792.5650 0.0000 362686.2939 0.0000 362686.2939 362686.2939 0.0000 LINE MINIMIZER BRACKET: DX 1.71364e-05 1.90405e-06 DU -0.159151 0.00028481 DUDX -17589 -929.802 918.723 LINE MINIMIZER REDUCING GRADIENT FROM 190159 TO 190.159 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 2037.3514 4950.7448 5255.0148 1423.7895 -37.0611 3283.7269 0.0000 345783.0652 0.0000 362696.6314 0.0000 362696.6314 362696.6314 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000345688 DU 0 10.3375 DUDX -190159 -190159 256680 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 2029.4289 4943.4772 5228.7291 1423.0995 -37.0450 3295.7800 0.0000 345788.3575 0.0000 362671.8272 0.0000 362671.8272 362671.8272 0.0000 LINE MINIMIZER BRACKET: DX 0.000149357 0.000196332 DU -14.4667 24.8042 DUDX -190159 -2176.28 256680 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 2029.8888 4944.0365 5229.7962 1423.0607 -37.0467 3294.4813 0.0000 345787.8165 0.0000 362672.0332 0.0000 362672.0332 362672.0332 0.0000 LINE MINIMIZER BRACKET: DX 0.000149357 1.96332e-05 DU -14.4667 0.206082 DUDX -190159 -2176.28 23159.7 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 2029.4716 4943.5314 5228.8205 1423.0945 -37.0452 3295.6492 0.0000 345788.3037 0.0000 362671.8258 0.0000 362671.8258 362671.8258 0.0000 LINE MINIMIZER BRACKET: DX 1.96332e-06 1.76699e-05 DU -0.00136708 0.207449 DUDX -2176.28 350.918 23159.7 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 2029.4644 4943.5223 5228.8050 1423.0954 -37.0451 3295.6711 0.0000 345788.3126 0.0000 362671.8255 0.0000 362671.8255 362671.8255 0.0000 LINE MINIMIZER BRACKET: DX 1.63437e-06 3.28946e-07 DU -0.00161706 0.00024998 DUDX -2176.28 -72.5983 350.918 LINE MINIMIZER REDUCING GRADIENT FROM 185003 TO 185.003 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 2042.0867 4944.1962 5242.8919 1424.8607 -37.0286 3283.1446 0.0000 345776.9499 0.0000 362677.1013 0.0000 362677.1013 362677.1013 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000344815 DU 0 5.27577 DUDX -185003 -185003 209406 PRESSURE: 1360 0 0 0 0 0 0 0 0 0 GPRESSURE: 1360 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1360 2032.9334 4942.4380 5223.8941 1423.0828 -37.0381 3289.0542 0.0000 345782.9712 0.0000 362657.3355 0.0000 362657.3355 362657.3355 0.0000 LINE MINIMIZER BRACKET: DX 0.000159238 0.000185577 DU -14.49 19.7658 DUDX -185003 1767.74 209406 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 2032.4046 4942.4392 5223.4789 1423.0192 -37.0389 3289.6521 0.0000 345783.4980 0.0000 362657.4531 0.0000 362657.4531 362657.4531 0.0000 LINE MINIMIZER BRACKET: DX 1.59238e-05 0.000185577 DU -0.117591 19.7658 DUDX -16567.4 1767.74 209406 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 2032.8787 4942.4370 5223.8437 1423.0758 -37.0382 3289.1133 0.0000 345783.0240 0.0000 362657.3343 0.0000 362657.3343 362657.3343 0.0000 LINE MINIMIZER BRACKET: DX 1.43314e-05 1.59238e-06 DU -0.118772 0.00118083 DUDX -16567.4 -62.1673 1767.74 LINE MINIMIZER REDUCING GRADIENT FROM 179899 TO 179.899 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 2038.3964 4939.8008 5261.6254 1419.1745 -37.0115 3273.4205 0.0000 345770.5885 0.0000 362665.9947 0.0000 362665.9947 362665.9947 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000344272 DU 0 8.66036 DUDX -179899 -179899 223071 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 2033.4028 4940.0781 5228.1449 1420.4460 -37.0270 3281.4910 0.0000 345777.4782 0.0000 362644.0139 0.0000 362644.0139 362644.0139 0.0000 LINE MINIMIZER BRACKET: DX 0.000151019 0.000193253 DU -13.3204 21.9808 DUDX -179899 1985.65 223071 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 2033.2176 4940.2300 5226.8271 1420.6438 -37.0282 3282.2015 0.0000 345778.0260 0.0000 362644.1179 0.0000 362644.1179 362644.1179 0.0000 LINE MINIMIZER BRACKET: DX 1.51019e-05 0.000193253 DU -0.104013 21.9808 DUDX -15826.7 1985.65 223071 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 2033.3806 4940.0941 5227.9878 1420.4674 -37.0271 3281.5699 0.0000 345777.5386 0.0000 362644.0114 0.0000 362644.0114 362644.0114 0.0000 LINE MINIMIZER BRACKET: DX 1.34121e-05 1.68979e-06 DU -0.106499 0.00248601 DUDX -15826.7 -4.63174 1985.65 LINE MINIMIZER REDUCING GRADIENT FROM 181243 TO 181.243 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 2031.9560 4945.3023 5247.5115 1417.5382 -37.0302 3264.4328 0.0000 345764.5671 0.0000 362634.2776 0.0000 362634.2776 362634.2776 0.0000 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 2046.6664 4959.7155 5332.6444 1419.2364 -37.0288 3252.6718 0.0000 345752.3070 0.0000 362726.2127 0.0000 362726.2127 362726.2127 0.0000 LINE MINIMIZER BRACKET: DX 0.0003323 0.0003323 DU -9.73377 91.9351 DUDX -181243 124204 427484 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 2030.6059 4942.0906 5231.6784 1418.1636 -37.0295 3270.7189 0.0000 345769.7305 0.0000 362625.9585 0.0000 362625.9585 362625.9585 0.0000 LINE MINIMIZER BRACKET: DX 0.000197857 0.000134443 DU -18.0529 8.31917 DUDX -181243 -469.191 124204 PRESSURE: 1370 0 0 0 0 0 0 0 0 0 GPRESSURE: 1370 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1370 2030.6228 4942.3442 5232.7720 1418.0669 -37.0296 3270.0507 0.0000 345769.2100 0.0000 362626.0369 0.0000 362626.0369 362626.0369 0.0000 LINE MINIMIZER BRACKET: DX 0.000197857 1.34443e-05 DU -18.0529 0.0784675 DUDX -181243 -469.191 11974.6 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 2030.6064 4942.1153 5231.7829 1418.1536 -37.0295 3270.6516 0.0000 345769.6794 0.0000 362625.9598 0.0000 362625.9598 362625.9598 0.0000 LINE MINIMIZER BRACKET: DX 0.000197857 1.34443e-06 DU -18.0529 0.00130141 DUDX -181243 -469.191 774.376 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 2030.6060 4942.0947 5231.6954 1418.1620 -37.0295 3270.7079 0.0000 345769.7230 0.0000 362625.9594 0.0000 362625.9594 362625.9594 0.0000 LINE MINIMIZER BRACKET: DX 0.000197857 2.19454e-07 DU -18.0529 0.000956113 DUDX -181243 -469.191 -266.217 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 2030.6059 4942.0906 5231.6784 1418.1636 -37.0295 3270.7189 0.0000 345769.7305 0.0000 362625.9585 0.0000 362625.9585 362625.9585 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 256148 TO 256.148 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 2028.9956 4944.8776 5238.7428 1422.3910 -37.0312 3264.4735 0.0000 345756.1376 0.0000 362618.5869 0.0000 362618.5869 362618.5869 0.0000 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 2040.4971 4957.4087 5308.2894 1430.9977 -37.0290 3264.0469 0.0000 345743.2240 0.0000 362707.4349 0.0000 362707.4349 362707.4349 0.0000 LINE MINIMIZER BRACKET: DX 0.000231737 0.000231737 DU -7.37151 88.848 DUDX -256148 183521 577338 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 2028.1034 4942.5155 5227.4125 1420.0244 -37.0310 3266.4394 0.0000 345761.8469 0.0000 362609.3110 0.0000 362609.3110 362609.3110 0.0000 LINE MINIMIZER BRACKET: DX 0.000132985 9.87516e-05 DU -16.6475 9.27598 DUDX -256148 2762.22 183521 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 2028.1631 4942.3314 5226.7999 1419.7686 -37.0309 3266.7836 0.0000 345762.6253 0.0000 362609.4410 0.0000 362609.4410 362609.4410 0.0000 LINE MINIMIZER BRACKET: DX 1.32985e-05 9.87516e-05 DU -0.130006 9.27598 DUDX -22317.5 2762.22 183521 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 2028.1079 4942.4937 5227.3341 1419.9954 -37.0310 3266.4764 0.0000 345761.9321 0.0000 362609.3085 0.0000 362609.3085 362609.3085 0.0000 LINE MINIMIZER BRACKET: DX 1.18336e-05 1.46486e-06 DU -0.132444 0.00243837 DUDX -22317.5 8.32989 2762.22 LINE MINIMIZER REDUCING GRADIENT FROM 218543 TO 218.543 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 2023.1109 4940.6912 5240.0895 1423.9083 -37.0374 3261.4436 0.0000 345747.9107 0.0000 362600.1167 0.0000 362600.1167 362600.1167 0.0000 PRESSURE: 1380 0 0 0 0 0 0 0 0 0 GPRESSURE: 1380 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1380 2029.8011 4948.7152 5310.4259 1433.2083 -37.0404 3261.8715 0.0000 345734.5560 0.0000 362681.5377 0.0000 362681.5377 362681.5377 0.0000 LINE MINIMIZER BRACKET: DX 0.000266478 0.000266478 DU -9.19178 81.4209 DUDX -218543 141742 463923 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 2023.7288 4940.2552 5227.4426 1421.6551 -37.0352 3262.8256 0.0000 345753.4725 0.0000 362592.3446 0.0000 362592.3446 362592.3446 0.0000 LINE MINIMIZER BRACKET: DX 0.000159317 0.000107161 DU -16.964 7.77219 DUDX -218543 2322.39 141742 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 2023.9808 4940.3247 5226.3956 1421.3967 -37.0349 3263.1053 0.0000 345754.3070 0.0000 362592.4752 0.0000 362592.4752 362592.4752 0.0000 LINE MINIMIZER BRACKET: DX 1.59317e-05 0.000107161 DU -0.130669 7.77219 DUDX -18919.3 2322.39 141742 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 2023.7545 4940.2612 5227.3163 1421.6256 -37.0352 3262.8555 0.0000 345753.5642 0.0000 362592.3420 0.0000 362592.3420 362592.3420 0.0000 LINE MINIMIZER BRACKET: DX 1.41739e-05 1.75783e-06 DU -0.133182 0.00251275 DUDX -18919.3 -14.5174 2322.39 LINE MINIMIZER REDUCING GRADIENT FROM 206408 TO 206.408 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 2022.5895 4938.3818 5245.3339 1423.4874 -37.0641 3254.1278 0.0000 345739.5376 0.0000 362586.3940 0.0000 362586.3940 362586.3940 0.0000 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 2033.0258 4945.3734 5327.4760 1430.1383 -37.0897 3250.9635 0.0000 345726.1762 0.0000 362676.0634 0.0000 362676.0634 362676.0634 0.0000 LINE MINIMIZER BRACKET: DX 0.000278377 0.000278377 DU -5.94805 89.6694 DUDX -206408 158746 476829 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 2021.6928 4938.1370 5228.6995 1422.0569 -37.0518 3257.2925 0.0000 345745.6390 0.0000 362576.4658 0.0000 362576.4658 362576.4658 0.0000 LINE MINIMIZER BRACKET: DX 0.000155701 0.000122677 DU -15.8762 9.92815 DUDX -206408 1502.82 158746 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 2021.7384 4938.2276 5227.5493 1421.9433 -37.0502 3257.7710 0.0000 345746.4230 0.0000 362576.6025 0.0000 362576.6025 362576.6025 0.0000 LINE MINIMIZER BRACKET: DX 1.55701e-05 0.000122677 DU -0.136614 9.92815 DUDX -18997.8 1502.82 158746 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 2021.6957 4938.1449 5228.5746 1422.0448 -37.0516 3257.3395 0.0000 345745.7177 0.0000 362576.4656 0.0000 362576.4656 362576.4656 0.0000 LINE MINIMIZER BRACKET: DX 1.40131e-05 1.55701e-06 DU -0.13688 0.00026538 DUDX -18997.8 -543.729 1502.82 LINE MINIMIZER REDUCING GRADIENT FROM 206135 TO 206.135 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 2027.3248 4929.2481 5238.4360 1424.2403 -37.0697 3255.7741 0.0000 345731.1759 0.0000 362569.1294 0.0000 362569.1294 362569.1294 0.0000 PRESSURE: 1390 0 0 0 0 0 0 0 0 0 GPRESSURE: 1390 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1390 2046.2352 4930.0891 5308.9102 1430.9066 -37.0849 3259.5075 0.0000 345717.2837 0.0000 362655.8474 0.0000 362655.8474 362655.8474 0.0000 LINE MINIMIZER BRACKET: DX 0.000276516 0.000276516 DU -7.33621 86.718 DUDX -206135 147892 475585 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 2023.3352 4931.8423 5226.3947 1422.7406 -37.0624 3255.8054 0.0000 345737.2641 0.0000 362560.3199 0.0000 362560.3199 362560.3199 0.0000 LINE MINIMIZER BRACKET: DX 0.000159288 0.000117228 DU -16.1457 8.80944 DUDX -206135 1569.66 147892 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 2022.9758 4932.3290 5225.6302 1422.6005 -37.0614 3255.8820 0.0000 345738.1002 0.0000 362560.4563 0.0000 362560.4563 362560.4563 0.0000 LINE MINIMIZER BRACKET: DX 1.59288e-05 0.000117228 DU -0.136404 8.80944 DUDX -18714.8 1569.66 147892 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 2023.2973 4931.8895 5226.3086 1422.7259 -37.0623 3255.8122 0.0000 345737.3475 0.0000 362560.3189 0.0000 362560.3189 362560.3189 0.0000 LINE MINIMIZER BRACKET: DX 1.43359e-05 1.59288e-06 DU -0.137443 0.00103969 DUDX -18714.8 -454.22 1569.66 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 2023.3051 4931.8798 5226.3261 1422.7289 -37.0623 3255.8108 0.0000 345737.3308 0.0000 362560.3192 0.0000 362560.3192 362560.3192 0.0000 LINE MINIMIZER BRACKET: DX 1.43359e-05 3.26813e-07 DU -0.137443 0.000332056 DUDX -18714.8 -454.22 -38.8929 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 2023.2973 4931.8895 5226.3086 1422.7259 -37.0623 3255.8122 0.0000 345737.3475 0.0000 362560.3189 0.0000 362560.3189 362560.3189 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 183733 TO 183.733 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 2030.7616 4917.6236 5242.1807 1419.8436 -37.0526 3256.2223 0.0000 345722.5194 0.0000 362552.0986 0.0000 362552.0986 362552.0986 0.0000 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 2052.4453 4912.6625 5313.9794 1421.8611 -37.0401 3262.1753 0.0000 345708.3174 0.0000 362634.4009 0.0000 362634.4009 362634.4009 0.0000 LINE MINIMIZER BRACKET: DX 0.000307248 0.000307248 DU -8.22031 82.3023 DUDX -183733 124980 406778 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 2025.9500 4922.3865 5228.3980 1420.4142 -37.0570 3255.3996 0.0000 345728.5528 0.0000 362544.0442 0.0000 362544.0442 362544.0442 0.0000 LINE MINIMIZER BRACKET: DX 0.000180712 0.000126536 DU -16.2747 8.05441 DUDX -183733 1594.05 124980 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 2025.4606 4923.1945 5227.2348 1420.5651 -37.0575 3255.3575 0.0000 345729.4228 0.0000 362544.1777 0.0000 362544.1777 362544.1777 0.0000 LINE MINIMIZER BRACKET: DX 1.80712e-05 0.000126536 DU -0.133571 8.05441 DUDX -16406.1 1594.05 124980 PRESSURE: 1400 0 0 0 0 0 0 0 0 0 GPRESSURE: 1400 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1400 2025.8988 4922.4659 5228.2724 1420.4285 -37.0570 3255.3945 0.0000 345728.6403 0.0000 362544.0435 0.0000 362544.0435 362544.0435 0.0000 LINE MINIMIZER BRACKET: DX 1.62641e-05 1.80712e-06 DU -0.134196 0.000624294 DUDX -16406.1 -200.982 1594.05 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 2025.9082 4922.4513 5228.2954 1420.4259 -37.0570 3255.3955 0.0000 345728.6237 0.0000 362544.0429 0.0000 362544.0429 362544.0429 0.0000 LINE MINIMIZER BRACKET: DX 3.32328e-07 1.47479e-06 DU -0.000602958 0.00122725 DUDX -200.982 129.206 1594.05 LINE MINIMIZER REDUCING GRADIENT FROM 190414 TO 190.414 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 2030.4255 4912.8738 5244.9463 1416.3866 -37.0407 3249.1781 0.0000 345714.0351 0.0000 362530.8046 0.0000 362530.8046 362530.8046 0.0000 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 2046.8827 4912.1420 5315.4706 1416.4585 -37.0215 3247.7900 0.0000 345700.0589 0.0000 362601.7812 0.0000 362601.7812 362601.7812 0.0000 LINE MINIMIZER BRACKET: DX 0.000293575 0.000293575 DU -13.2384 70.9766 DUDX -190414 100827 378598 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 2027.5214 4915.1868 5232.9250 1417.3122 -37.0467 3250.7815 0.0000 345719.0079 0.0000 362525.6882 0.0000 362525.6882 362525.6882 0.0000 LINE MINIMIZER BRACKET: DX 0.000192149 0.000101426 DU -18.3548 5.1164 DUDX -190414 -131.004 100827 LINE MINIMIZER REDUCING GRADIENT FROM 198522 TO 198.522 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 2030.0022 4905.5313 5241.1803 1419.2069 -37.0113 3251.1840 0.0000 345703.7358 0.0000 362513.8290 0.0000 362513.8290 362513.8290 0.0000 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 2043.7310 4904.6261 5311.4202 1425.6243 -36.9733 3256.7331 0.0000 345689.0691 0.0000 362594.2304 0.0000 362594.2304 362594.2304 0.0000 LINE MINIMIZER BRACKET: DX 0.000280682 0.000280682 DU -11.8591 80.4014 DUDX -198522 118335 455624 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 2027.7972 4908.0633 5231.2640 1417.9841 -37.0247 3250.4415 0.0000 345709.2933 0.0000 362507.8187 0.0000 362507.8187 362507.8187 0.0000 LINE MINIMIZER BRACKET: DX 0.000177266 0.000103417 DU -17.8695 6.01033 DUDX -198522 -1488.35 118335 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 2027.9496 4907.7564 5231.8847 1418.0788 -37.0234 3250.4844 0.0000 345708.7338 0.0000 362507.8644 0.0000 362507.8644 362507.8644 0.0000 LINE MINIMIZER BRACKET: DX 0.000177266 1.03417e-05 DU -17.8695 0.0456584 DUDX -198522 -1488.35 10323.2 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 2027.8156 4908.0239 5231.3378 1417.9957 -37.0245 3250.4465 0.0000 345709.2231 0.0000 362507.8182 0.0000 362507.8182 362507.8182 0.0000 LINE MINIMIZER BRACKET: DX 1.30367e-06 9.03801e-06 DU -0.000547464 0.0462059 DUDX -1488.35 -1.50036 10323.2 LINE MINIMIZER REDUCING GRADIENT FROM 195287 TO 195.287 PRESSURE: 1410 0 0 0 0 0 0 0 0 0 GPRESSURE: 1410 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1410 2025.4706 4897.1549 5241.9922 1419.4862 -36.9702 3255.1819 0.0000 345692.7879 0.0000 362495.1035 0.0000 362495.1035 362495.1035 0.0000 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 2034.5053 4895.5062 5305.5680 1425.9652 -36.9128 3264.8890 0.0000 345676.9685 0.0000 362566.4894 0.0000 362566.4894 362566.4894 0.0000 LINE MINIMIZER BRACKET: DX 0.000284257 0.000284257 DU -12.7147 71.386 DUDX -195287 104429 396637 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 2025.0160 4899.9115 5232.1059 1418.3920 -36.9896 3252.9669 0.0000 345698.4724 0.0000 362489.8751 0.0000 362489.8751 362489.8751 0.0000 LINE MINIMIZER BRACKET: DX 0.00018475 9.95074e-05 DU -17.9431 5.22837 DUDX -195287 478.412 104429 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 2025.0834 4900.5476 5230.9929 1418.2565 -36.9931 3252.6221 0.0000 345699.5369 0.0000 362490.0464 0.0000 362490.0464 362490.0464 0.0000 LINE MINIMIZER BRACKET: DX 1.8475e-05 9.95074e-05 DU -0.171269 5.22837 DUDX -18939.8 478.412 104429 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 2025.0206 4899.9734 5231.9843 1418.3774 -36.9899 3252.9315 0.0000 345698.5783 0.0000 362489.8756 0.0000 362489.8756 362489.8756 0.0000 LINE MINIMIZER BRACKET: DX 1.8475e-06 9.95074e-05 DU -0.000531661 5.22837 DUDX -1461.75 478.412 104429 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 2025.0173 4899.9308 5232.0677 1418.3874 -36.9897 3252.9558 0.0000 345698.5056 0.0000 362489.8750 0.0000 362489.8750 362489.8750 0.0000 LINE MINIMIZER BRACKET: DX 1.2707e-06 5.76797e-07 DU -0.000653795 0.000122134 DUDX -1461.75 -127.274 478.412 LINE MINIMIZER REDUCING GRADIENT FROM 181194 TO 181.194 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 2018.0702 4899.0021 5253.8605 1417.0764 -36.9602 3246.8912 0.0000 345681.4266 0.0000 362479.3667 0.0000 362479.3667 362479.3667 0.0000 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 2023.2446 4906.8951 5333.9019 1419.8646 -36.9279 3246.4466 0.0000 345664.9683 0.0000 362558.3931 0.0000 362558.3931 362558.3931 0.0000 LINE MINIMIZER BRACKET: DX 0.000305924 0.000305924 DU -10.5083 79.0264 DUDX -181194 113733 399770 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 2019.3208 4898.3141 5238.4715 1417.0940 -36.9719 3248.5480 0.0000 345687.9130 0.0000 362472.6896 0.0000 362472.6896 362472.6896 0.0000 LINE MINIMIZER BRACKET: DX 0.000188443 0.000117481 DU -17.1854 6.67711 DUDX -181194 -287.649 113733 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 2019.1159 4898.3244 5239.6138 1417.0650 -36.9707 3248.3449 0.0000 345687.2600 0.0000 362472.7531 0.0000 362472.7531 362472.7531 0.0000 LINE MINIMIZER BRACKET: DX 0.000188443 1.17481e-05 DU -17.1854 0.0634966 DUDX -181194 -287.649 11157.5 PRESSURE: 1420 0 0 0 0 0 0 0 0 0 GPRESSURE: 1420 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1420 2019.2995 4898.3146 5238.5818 1417.0908 -36.9718 3248.5273 0.0000 345687.8473 0.0000 362472.6895 0.0000 362472.6895 362472.6895 0.0000 LINE MINIMIZER BRACKET: DX 1.17481e-06 1.05733e-05 DU -0.000114142 0.0636107 DUDX -287.649 856.118 11157.5 LINE MINIMIZER REDUCING GRADIENT FROM 184424 TO 184.424 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 2015.1394 4897.5559 5249.4104 1422.8930 -36.9551 3242.9510 0.0000 345669.5319 0.0000 362460.5264 0.0000 362460.5264 362460.5264 0.0000 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 2023.1749 4905.5332 5316.2076 1433.0717 -36.9358 3242.4767 0.0000 345651.8403 0.0000 362535.3688 0.0000 362535.3688 362535.3688 0.0000 LINE MINIMIZER BRACKET: DX 0.000298565 0.000298565 DU -12.1631 74.8424 DUDX -184424 104347 396645 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 2015.2328 4896.8207 5239.1465 1420.3006 -36.9614 3244.3675 0.0000 345676.0473 0.0000 362454.9541 0.0000 362454.9541 362454.9541 0.0000 LINE MINIMIZER BRACKET: DX 0.000191199 0.000107365 DU -17.7354 5.57234 DUDX -184424 -426.665 104347 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 2015.1526 4896.8434 5239.8478 1420.5343 -36.9608 3244.1962 0.0000 345675.3922 0.0000 362455.0056 0.0000 362455.0056 362455.0056 0.0000 LINE MINIMIZER BRACKET: DX 0.000191199 1.07365e-05 DU -17.7354 0.0515802 DUDX -184424 -426.665 10014.7 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 2015.2241 4896.8225 5239.2134 1420.3237 -36.9614 3244.3501 0.0000 345675.9817 0.0000 362454.9541 0.0000 362454.9541 362454.9541 0.0000 LINE MINIMIZER BRACKET: DX 0.000191199 1.07365e-06 DU -17.7354 2.28581e-05 DUDX -184424 -426.665 617.053 LINE MINIMIZER REDUCING GRADIENT FROM 173845 TO 173.845 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 2014.0239 4891.0399 5250.1591 1429.4029 -36.9347 3242.0274 0.0000 345655.9083 0.0000 362445.6266 0.0000 362445.6266 362445.6266 0.0000 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 2024.5237 4894.4179 5317.3267 1443.7502 -36.9050 3244.6501 0.0000 345636.4597 0.0000 362524.2232 0.0000 362524.2232 362524.2232 0.0000 LINE MINIMIZER BRACKET: DX 0.000316933 0.000316933 DU -9.32743 78.5965 DUDX -173845 111788 382188 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 2013.0955 4892.2390 5238.8250 1425.1721 -36.9456 3242.3616 0.0000 345663.7786 0.0000 362438.5262 0.0000 362438.5262 362438.5262 0.0000 LINE MINIMIZER BRACKET: DX 0.000191491 0.000125442 DU -16.4279 7.10045 DUDX -173845 999.124 111788 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 2013.1151 4892.5479 5237.8869 1424.5995 -36.9472 3242.4803 0.0000 345664.9891 0.0000 362438.6716 0.0000 362438.6716 362438.6716 0.0000 LINE MINIMIZER BRACKET: DX 1.91491e-05 0.000125442 DU -0.145359 7.10045 DUDX -16147.7 999.124 111788 PRESSURE: 1430 0 0 0 0 0 0 0 0 0 GPRESSURE: 1430 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1430 2013.0955 4892.2684 5238.7216 1425.1140 -36.9458 3242.3727 0.0000 345663.8999 0.0000 362438.5263 0.0000 362438.5263 362438.5263 0.0000 LINE MINIMIZER BRACKET: DX 1.91491e-06 0.000125442 DU -0.000116595 7.10045 DUDX -712.354 999.124 111788 LINE MINIMIZER REDUCING GRADIENT FROM 177190 TO 177.19 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 2012.9010 4894.9792 5250.0961 1426.9868 -36.9427 3232.7774 0.0000 345642.9026 0.0000 362423.7003 0.0000 362423.7003 362423.7003 0.0000 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 2025.6555 4906.7171 5312.5503 1433.5418 -36.9369 3228.1125 0.0000 345622.5389 0.0000 362492.1793 0.0000 362492.1793 362492.1793 0.0000 LINE MINIMIZER BRACKET: DX 0.000313187 0.000313187 DU -14.826 68.479 DUDX -177190 84609.8 352544 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 2011.5491 4893.1242 5241.0026 1425.8830 -36.9440 3235.3162 0.0000 345649.5664 0.0000 362419.4976 0.0000 362419.4976 362419.4976 0.0000 LINE MINIMIZER BRACKET: DX 0.000212775 0.000100413 DU -19.0288 4.20278 DUDX -177190 -692.288 84609.8 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 2011.6244 4893.2679 5241.6762 1425.9719 -36.9439 3235.0395 0.0000 345648.8974 0.0000 362419.5334 0.0000 362419.5334 362419.5334 0.0000 LINE MINIMIZER BRACKET: DX 0.000212775 1.00413e-05 DU -19.0288 0.0358283 DUDX -177190 -692.288 7781.89 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 2011.5560 4893.1382 5241.0676 1425.8917 -36.9440 3235.2883 0.0000 345649.4989 0.0000 362419.4968 0.0000 362419.4968 362419.4968 0.0000 LINE MINIMIZER BRACKET: DX 1.00413e-06 9.03716e-06 DU -0.000798155 0.0366264 DUDX -692.288 154.546 7781.89 LINE MINIMIZER REDUCING GRADIENT FROM 169914 TO 169.914 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 2015.0897 4897.0479 5251.2809 1426.5397 -36.9489 3229.7482 0.0000 345627.0533 0.0000 362409.8107 0.0000 362409.8107 362409.8107 0.0000 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 2031.0706 4909.5108 5332.1494 1432.0784 -36.9513 3229.0011 0.0000 345605.2496 0.0000 362502.1084 0.0000 362502.1084 362502.1084 0.0000 LINE MINIMIZER BRACKET: DX 0.000325248 0.000325248 DU -9.68604 92.2977 DUDX -169914 119550 449336 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 2012.1804 4894.4389 5239.5848 1425.7170 -36.9473 3231.3945 0.0000 345635.9614 0.0000 362402.3297 0.0000 362402.3297 362402.3297 0.0000 LINE MINIMIZER BRACKET: DX 0.000195056 0.000130193 DU -17.1671 7.48102 DUDX -169914 -3024.07 119550 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 2012.3817 4894.6376 5240.2693 1425.7647 -36.9474 3231.1955 0.0000 345635.0658 0.0000 362402.3671 0.0000 362402.3671 362402.3671 0.0000 LINE MINIMIZER BRACKET: DX 0.000195056 1.30193e-05 DU -17.1671 0.0373615 DUDX -169914 -3024.07 8804.33 PRESSURE: 1440 0 0 0 0 0 0 0 0 0 GPRESSURE: 1440 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1440 2012.2301 4894.4885 5239.7505 1425.7285 -36.9473 3231.3427 0.0000 345635.7318 0.0000 362402.3249 0.0000 362402.3249 362402.3249 0.0000 LINE MINIMIZER BRACKET: DX 3.34006e-06 9.6792e-06 DU -0.00478768 0.0421492 DUDX -3024.07 1.66314 8804.33 LINE MINIMIZER REDUCING GRADIENT FROM 208808 TO 208.808 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 2014.8779 4892.0376 5256.2837 1426.2117 -36.9263 3230.3224 0.0000 345611.5331 0.0000 362394.3401 0.0000 362394.3401 362394.3401 0.0000 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 2028.7258 4898.2056 5335.3683 1432.5006 -36.9023 3234.2720 0.0000 345587.9920 0.0000 362480.1619 0.0000 362480.1619 362480.1619 0.0000 LINE MINIMIZER BRACKET: DX 0.000265436 0.000265436 DU -7.98482 85.8218 DUDX -208808 147647 497669 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 2012.3980 4892.0154 5241.7268 1425.3108 -36.9354 3230.1509 0.0000 345621.5037 0.0000 362386.1703 0.0000 362386.1703 362386.1703 0.0000 LINE MINIMIZER BRACKET: DX 0.000155181 0.000110254 DU -16.1546 8.16983 DUDX -208808 323.846 147647 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 2012.2052 4892.1311 5240.5514 1425.2642 -36.9366 3230.1949 0.0000 345622.9173 0.0000 362386.3277 0.0000 362386.3277 362386.3277 0.0000 LINE MINIMIZER BRACKET: DX 1.55181e-05 0.000110254 DU -0.157404 8.16983 DUDX -20504.8 323.846 147647 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 2012.3770 4892.0257 5241.5995 1425.3053 -36.9355 3230.1545 0.0000 345621.6455 0.0000 362386.1720 0.0000 362386.1720 362386.1720 0.0000 LINE MINIMIZER BRACKET: DX 1.55181e-06 0.000110254 DU -0.00170264 8.16983 DUDX -1758.05 323.846 147647 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 2012.3956 4892.0166 5241.7121 1425.3102 -36.9354 3230.1513 0.0000 345621.5203 0.0000 362386.1707 0.0000 362386.1707 362386.1707 0.0000 LINE MINIMIZER BRACKET: DX 1.76825e-07 0.000110254 DU -0.000437493 8.16983 DUDX 86.641 323.846 147647 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 2012.3980 4892.0154 5241.7268 1425.3108 -36.9354 3230.1509 0.0000 345621.5037 0.0000 362386.1703 0.0000 362386.1703 362386.1703 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 163183 TO 163.183 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 2009.6742 4897.7775 5262.7484 1420.4122 -36.9172 3221.1890 0.0000 345595.5814 0.0000 362370.4654 0.0000 362370.4654 362370.4654 0.0000 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 2019.0794 4912.7605 5333.2890 1419.9662 -36.8962 3216.8038 0.0000 345570.3202 0.0000 362435.3229 0.0000 362435.3229 362435.3229 0.0000 LINE MINIMIZER BRACKET: DX 0.00034096 0.00034096 DU -15.7048 64.8574 DUDX -163183 71713.4 308688 PRESSURE: 1450 0 0 0 0 0 0 0 0 0 GPRESSURE: 1450 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1450 2009.2142 4895.0492 5251.1421 1421.4352 -36.9231 3223.4354 0.0000 345603.4035 0.0000 362366.7566 0.0000 362366.7566 362366.7566 0.0000 LINE MINIMIZER BRACKET: DX 0.000237154 0.000103806 DU -19.4137 3.70886 DUDX -163183 -213.569 71713.4 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 2009.2095 4895.2836 5252.0963 1421.3144 -36.9225 3223.1917 0.0000 345602.6188 0.0000 362366.7919 0.0000 362366.7919 362366.7919 0.0000 LINE MINIMIZER BRACKET: DX 0.000237154 1.03806e-05 DU -19.4137 0.0353161 DUDX -163183 -213.569 6964.04 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 2009.2132 4895.0723 5251.2355 1421.4229 -36.9230 3223.4108 0.0000 345603.3257 0.0000 362366.7574 0.0000 362366.7574 362366.7574 0.0000 LINE MINIMIZER BRACKET: DX 0.000237154 1.03806e-06 DU -19.4137 0.000800582 DUDX -163183 -213.569 504.036 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 2009.2140 4895.0517 5251.1522 1421.4339 -36.9231 3223.4327 0.0000 345603.3956 0.0000 362366.7571 0.0000 362366.7571 362366.7571 0.0000 LINE MINIMIZER BRACKET: DX 0.000237154 1.12561e-07 DU -19.4137 0.000512025 DUDX -163183 -213.569 -135.759 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 2009.2142 4895.0492 5251.1421 1421.4352 -36.9231 3223.4354 0.0000 345603.4035 0.0000 362366.7566 0.0000 362366.7566 362366.7566 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 175160 TO 175.16 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 2006.4640 4905.3059 5271.0569 1423.8300 -36.9222 3217.4951 0.0000 345575.5486 0.0000 362362.7784 0.0000 362362.7784 362362.7784 0.0000 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 2016.0984 4923.7785 5368.2912 1431.0710 -36.9184 3216.3643 0.0000 345548.3699 0.0000 362467.0549 0.0000 362467.0549 362467.0549 0.0000 LINE MINIMIZER BRACKET: DX 0.000321871 0.000321871 DU -3.97819 104.277 DUDX -175160 156833 483820 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 2006.2112 4899.5306 5252.3202 1422.1180 -36.9230 3219.6601 0.0000 345588.3748 0.0000 362351.2918 0.0000 362351.2918 362351.2918 0.0000 LINE MINIMIZER BRACKET: DX 0.000172692 0.000149179 DU -15.4647 11.4865 DUDX -175160 -1832.63 156833 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 2006.1175 4900.0289 5253.4316 1422.2421 -36.9229 3219.3976 0.0000 345587.0861 0.0000 362351.3809 0.0000 362351.3809 362351.3809 0.0000 LINE MINIMIZER BRACKET: DX 0.000172692 1.49179e-05 DU -15.4647 0.0890779 DUDX -175160 -1832.63 13716.4 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 2006.1988 4899.5882 5252.4421 1422.1320 -36.9230 3219.6287 0.0000 345588.2243 0.0000 362351.2912 0.0000 362351.2912 362351.2912 0.0000 LINE MINIMIZER BRACKET: DX 1.75164e-06 1.31663e-05 DU -0.000675348 0.0897533 DUDX -1832.63 -11.2768 13716.4 LINE MINIMIZER REDUCING GRADIENT FROM 221063 TO 221.063 PRESSURE: 1460 0 0 0 0 0 0 0 0 0 GPRESSURE: 1460 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1460 2003.4249 4905.7294 5262.4256 1429.0084 -36.9140 3217.6705 0.0000 345558.1722 0.0000 362339.5171 0.0000 362339.5171 362339.5171 0.0000 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 2014.2802 4922.4058 5324.9459 1441.0430 -36.9022 3220.2963 0.0000 345528.8049 0.0000 362414.8738 0.0000 362414.8738 362414.8738 0.0000 LINE MINIMIZER BRACKET: DX 0.000257938 0.000257938 DU -11.7741 75.3567 DUDX -221063 126071 456045 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 2002.8608 4902.2620 5252.4051 1425.8733 -36.9176 3217.8644 0.0000 345569.1246 0.0000 362333.4726 0.0000 362333.4726 362333.4726 0.0000 LINE MINIMIZER BRACKET: DX 0.000163252 9.46856e-05 DU -17.8186 6.04449 DUDX -221063 1173.24 126071 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 2002.9487 4901.8069 5251.4081 1425.4038 -36.9182 3217.9597 0.0000 345571.0217 0.0000 362333.6307 0.0000 362333.6307 362333.6307 0.0000 LINE MINIMIZER BRACKET: DX 1.63252e-05 9.46856e-05 DU -0.158112 6.04449 DUDX -20633.2 1173.24 126071 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 2002.8671 4902.2146 5252.2956 1425.8254 -36.9176 3217.8731 0.0000 345569.3135 0.0000 362333.4717 0.0000 362333.4717 362333.4717 0.0000 LINE MINIMIZER BRACKET: DX 1.46927e-05 1.63252e-06 DU -0.158981 0.000868924 DUDX -20633.2 -1003.6 1173.24 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 2002.8650 4902.2300 5252.3312 1425.8410 -36.9176 3217.8702 0.0000 345569.2522 0.0000 362333.4719 0.0000 362333.4719 362333.4719 0.0000 LINE MINIMIZER BRACKET: DX 1.46927e-05 5.3338e-07 DU -0.158981 0.000242741 DUDX -20633.2 -1003.6 -292.278 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 2002.8671 4902.2146 5252.2956 1425.8254 -36.9176 3217.8731 0.0000 345569.3135 0.0000 362333.4717 0.0000 362333.4717 362333.4717 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 160069 TO 160.069 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 1998.5889 4915.3551 5272.3299 1427.4011 -36.9217 3211.4787 0.0000 345536.2020 0.0000 362324.4340 0.0000 362324.4340 362324.4340 0.0000 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 2008.4251 4939.6788 5355.6559 1434.5147 -36.9231 3210.7019 0.0000 345503.7840 0.0000 362415.8373 0.0000 362415.8373 362415.8373 0.0000 LINE MINIMIZER BRACKET: DX 0.000366921 0.000366921 DU -9.0377 91.4032 DUDX -160069 111962 385990 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 1998.6599 4908.6188 5256.4976 1426.0878 -36.9204 3213.4205 0.0000 345549.6882 0.0000 362316.0524 0.0000 362316.0524 362316.0524 0.0000 LINE MINIMIZER BRACKET: DX 0.000216543 0.000150378 DU -17.4193 8.38163 DUDX -160069 -357.138 111962 PRESSURE: 1470 0 0 0 0 0 0 0 0 0 GPRESSURE: 1470 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1470 1998.5471 4909.2080 5257.6011 1426.1773 -36.9205 3213.1839 0.0000 345548.3354 0.0000 362316.1323 0.0000 362316.1323 362316.1323 0.0000 LINE MINIMIZER BRACKET: DX 0.000216543 1.50378e-05 DU -17.4193 0.079889 DUDX -160069 -357.138 10831.3 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 1998.6476 4908.6769 5256.6032 1426.0963 -36.9204 3213.3964 0.0000 345549.5534 0.0000 362316.0534 0.0000 362316.0534 362316.0534 0.0000 LINE MINIMIZER BRACKET: DX 0.000216543 1.50378e-06 DU -17.4193 0.000974358 DUDX -160069 -357.138 761.187 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 1998.6577 4908.6291 5256.5163 1426.0893 -36.9204 3213.4162 0.0000 345549.6641 0.0000 362316.0522 0.0000 362316.0522 362316.0522 0.0000 LINE MINIMIZER BRACKET: DX 2.67172e-07 1.23661e-06 DU -0.000141594 0.00111595 DUDX -357.138 -158.461 761.187 LINE MINIMIZER REDUCING GRADIENT FROM 160928 TO 160.928 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 1999.8519 4922.2188 5286.7192 1428.8237 -36.9448 3209.9042 0.0000 345512.8229 0.0000 362323.3959 0.0000 362323.3959 362323.3959 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000374848 DU 0 7.3437 DUDX -160928 -160928 208738 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 1997.2907 4913.3375 5257.6493 1426.5795 -36.9316 3211.1581 0.0000 345533.1569 0.0000 362302.2404 0.0000 362302.2404 362302.2404 0.0000 LINE MINIMIZER BRACKET: DX 0.000167084 0.000207765 DU -13.8118 21.1555 DUDX -160928 -2684.88 208738 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 1997.3342 4914.0753 5259.1299 1426.7215 -36.9330 3210.9547 0.0000 345531.1139 0.0000 362302.3965 0.0000 362302.3965 362302.3965 0.0000 LINE MINIMIZER BRACKET: DX 0.000167084 2.07765e-05 DU -13.8118 0.156044 DUDX -160928 -2684.88 17737.8 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 1997.2937 4913.4328 5257.8268 1426.5972 -36.9318 3211.1303 0.0000 345532.8876 0.0000 362302.2365 0.0000 362302.2365 362302.2365 0.0000 LINE MINIMIZER BRACKET: DX 2.73565e-06 1.80408e-05 DU -0.00390868 0.159952 DUDX -2684.88 -5.65345 17737.8 LINE MINIMIZER REDUCING GRADIENT FROM 185665 TO 185.665 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 2003.9892 4923.7173 5276.9886 1429.5553 -36.9511 3207.0442 0.0000 345492.3903 0.0000 362296.7336 0.0000 362296.7336 362296.7336 0.0000 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 2028.7562 4946.6284 5364.6402 1439.3711 -36.9667 3208.4629 0.0000 345452.6012 0.0000 362403.4931 0.0000 362403.4931 362403.4931 0.0000 LINE MINIMIZER BRACKET: DX 0.000333645 0.000333645 DU -5.50288 106.759 DUDX -185665 152208 486893 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 1998.8052 4917.5210 5259.7145 1427.3664 -36.9429 3208.2218 0.0000 345510.5712 0.0000 362285.2573 0.0000 362285.2573 362285.2573 0.0000 LINE MINIMIZER BRACKET: DX 0.000183132 0.000150513 DU -16.9793 11.4764 DUDX -185665 144.692 152208 LINE MINIMIZER REDUCING GRADIENT FROM 168859 TO 168.859 PRESSURE: 1480 0 0 0 0 0 0 0 0 0 GPRESSURE: 1480 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1480 2009.7097 4937.1332 5286.4428 1423.5077 -36.9571 3198.0671 0.0000 345466.5160 0.0000 362284.4194 0.0000 362284.4194 362284.4194 0.0000 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 2038.4936 4968.6504 5401.8357 1425.4206 -36.9671 3194.4584 0.0000 345423.1964 0.0000 362415.0879 0.0000 362415.0879 362415.0879 0.0000 LINE MINIMIZER BRACKET: DX 0.000378284 0.000378284 DU -0.837913 130.669 DUDX -168859 170319 520022 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 2002.1203 4925.9489 5262.4593 1424.7176 -36.9506 3202.2643 0.0000 345488.1703 0.0000 362268.7301 0.0000 362268.7301 362268.7301 0.0000 LINE MINIMIZER BRACKET: DX 0.00019157 0.000186714 DU -16.5272 15.6893 DUDX -168859 -1638.85 170319 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 2002.6850 4926.9360 5263.8833 1424.5347 -36.9513 3201.7731 0.0000 345485.9966 0.0000 362268.8574 0.0000 362268.8574 362268.8574 0.0000 LINE MINIMIZER BRACKET: DX 0.00019157 1.86714e-05 DU -16.5272 0.127306 DUDX -168859 -1638.85 15317.4 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 2002.1749 4926.0463 5262.5921 1424.6987 -36.9507 3202.2145 0.0000 345487.9529 0.0000 362268.7287 0.0000 362268.7287 362268.7287 0.0000 LINE MINIMIZER BRACKET: DX 1.86714e-06 1.68042e-05 DU -0.00137327 0.128679 DUDX -1638.85 51.5923 15317.4 LINE MINIMIZER REDUCING GRADIENT FROM 180512 TO 180.512 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 2015.8653 4938.6551 5279.2197 1427.3094 -36.9390 3199.5687 0.0000 345440.0609 0.0000 362263.7402 0.0000 362263.7402 362263.7402 0.0000 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 2047.0381 4963.1713 5374.7963 1435.2056 -36.9222 3203.8648 0.0000 345392.9300 0.0000 362380.0840 0.0000 362380.0840 362380.0840 0.0000 LINE MINIMIZER BRACKET: DX 0.000364828 0.000364828 DU -4.98849 116.344 DUDX -180512 153332 482913 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 2007.4243 4931.3886 5261.6765 1425.4461 -36.9450 3199.9527 0.0000 345461.9526 0.0000 362250.8959 0.0000 362250.8959 362250.8959 0.0000 LINE MINIMIZER BRACKET: DX 0.000197349 0.000167479 DU -17.8328 12.8443 DUDX -180512 -38.9928 153332 LINE MINIMIZER REDUCING GRADIENT FROM 209771 TO 209.771 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 2018.6961 4938.1790 5286.9900 1427.4266 -36.9409 3201.4000 0.0000 345411.7489 0.0000 362247.4997 0.0000 362247.4997 362247.4997 0.0000 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 2046.7498 4958.1218 5386.1963 1436.7156 -36.9317 3210.1334 0.0000 345362.3403 0.0000 362363.3255 0.0000 362363.3255 362363.3255 0.0000 LINE MINIMIZER BRACKET: DX 0.000322528 0.000322528 DU -3.39613 115.826 DUDX -209771 180710 530814 PRESSURE: 1490 0 0 0 0 0 0 0 0 0 GPRESSURE: 1490 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1490 2011.3104 4933.3533 5265.0063 1425.5390 -36.9435 3199.8373 0.0000 345435.3721 0.0000 362233.4749 0.0000 362233.4749 362233.4749 0.0000 LINE MINIMIZER BRACKET: DX 0.000170143 0.000152385 DU -17.4209 14.0248 DUDX -209771 1967.44 180710 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 2010.7152 4932.9950 5263.6346 1425.4327 -36.9437 3199.7615 0.0000 345438.0203 0.0000 362233.6155 0.0000 362233.6155 362233.6155 0.0000 LINE MINIMIZER BRACKET: DX 1.70143e-05 0.000152385 DU -0.140618 14.0248 DUDX -18550.7 1967.44 180710 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 2011.2488 4933.3158 5264.8591 1425.5274 -36.9435 3199.8289 0.0000 345435.6373 0.0000 362233.4738 0.0000 362233.4738 362233.4738 0.0000 LINE MINIMIZER BRACKET: DX 1.53129e-05 1.70143e-06 DU -0.141735 0.00111704 DUDX -18550.7 -78.8544 1967.44 LINE MINIMIZER REDUCING GRADIENT FROM 227736 TO 227.736 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 2015.9492 4944.7339 5294.5787 1418.5102 -36.9747 3203.3927 0.0000 345384.2603 0.0000 362224.4503 0.0000 362224.4503 362224.4503 0.0000 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 2035.3407 4968.4662 5401.2905 1417.6326 -37.0006 3214.3787 0.0000 345333.7194 0.0000 362333.8275 0.0000 362333.8275 362333.8275 0.0000 LINE MINIMIZER BRACKET: DX 0.000304504 0.000304504 DU -9.02355 109.377 DUDX -227736 167820 545790 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 2012.1545 4938.3821 5272.2452 1420.7347 -36.9621 3200.9988 0.0000 345405.9923 0.0000 362213.5456 0.0000 362213.5456 362213.5456 0.0000 LINE MINIMIZER BRACKET: DX 0.000175102 0.000129402 DU -19.9282 10.9047 DUDX -227736 230.353 167820 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 2011.8447 4937.6930 5270.3221 1421.1215 -36.9603 3200.7757 0.0000 345408.9451 0.0000 362213.7418 0.0000 362213.7418 362213.7418 0.0000 LINE MINIMIZER BRACKET: DX 1.75102e-05 0.000129402 DU -0.196214 10.9047 DUDX -22583.3 230.353 167820 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 2012.1213 4938.3114 5272.0411 1420.7724 -36.9619 3200.9754 0.0000 345406.2875 0.0000 362213.5473 0.0000 362213.5473 362213.5473 0.0000 LINE MINIMIZER BRACKET: DX 1.75102e-06 0.000129402 DU -0.00174424 10.9047 DUDX -2050.86 230.353 167820 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 2012.1512 4938.3751 5272.2247 1420.7384 -36.9621 3200.9964 0.0000 345406.0223 0.0000 362213.5461 0.0000 362213.5461 362213.5461 0.0000 LINE MINIMIZER BRACKET: DX 1.75102e-07 0.000129402 DU -0.000545275 10.9047 DUDX 2.23229 230.353 167820 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 2012.1545 4938.3821 5272.2452 1420.7347 -36.9621 3200.9988 0.0000 345405.9923 0.0000 362213.5456 0.0000 362213.5456 362213.5456 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 224443 TO 224.443 PRESSURE: 1500 0 0 0 0 0 0 0 0 0 GPRESSURE: 1500 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1500 2013.9468 4943.5313 5285.5006 1423.5296 -36.9694 3219.4134 0.0000 345352.4055 0.0000 362201.3578 0.0000 362201.3578 362201.3578 0.0000 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 2031.2372 4961.6327 5366.8866 1432.4921 -36.9703 3247.7772 0.0000 345299.6884 0.0000 362302.7438 0.0000 362302.7438 362302.7438 0.0000 LINE MINIMIZER BRACKET: DX 0.000316095 0.000316095 DU -12.1878 101.386 DUDX -224443 144289 494707 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 2011.3755 4939.9611 5271.7515 1421.6749 -36.9673 3211.0200 0.0000 345373.4485 0.0000 362192.2642 0.0000 362192.2642 362192.2642 0.0000 LINE MINIMIZER BRACKET: DX 0.000191375 0.000124719 DU -21.2814 9.09359 DUDX -224443 1002.4 144289 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 2011.1950 4939.5910 5270.6086 1421.4764 -36.9669 3209.8645 0.0000 345376.6886 0.0000 362192.4573 0.0000 362192.4573 362192.4573 0.0000 LINE MINIMIZER BRACKET: DX 1.91375e-05 0.000124719 DU -0.193143 9.09359 DUDX -21257.8 1002.4 144289 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 2011.3549 4939.9219 5271.6254 1421.6540 -36.9672 3210.9029 0.0000 345373.7719 0.0000 362192.2639 0.0000 362192.2639 362192.2639 0.0000 LINE MINIMIZER BRACKET: DX 1.72238e-05 1.91375e-06 DU -0.193457 0.000313607 DUDX -21257.8 -1220.62 1002.4 LINE MINIMIZER REDUCING GRADIENT FROM 203360 TO 203.36 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 2011.0708 4939.2807 5295.6280 1428.9686 -36.9565 3230.2002 0.0000 345318.1791 0.0000 362186.3709 0.0000 362186.3709 362186.3709 0.0000 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 2028.1953 4953.5487 5393.3804 1442.9448 -36.9393 3258.4462 0.0000 345263.4786 0.0000 362303.0546 0.0000 362303.0546 362303.0546 0.0000 LINE MINIMIZER BRACKET: DX 0.000357725 0.000357725 DU -5.893 116.684 DUDX -203360 161698 485058 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 2009.0677 4937.7596 5274.6058 1424.7701 -36.9621 3220.3818 0.0000 345343.2958 0.0000 362172.9186 0.0000 362172.9186 362172.9186 0.0000 LINE MINIMIZER BRACKET: DX 0.0001954 0.000162325 DU -19.3452 13.4522 DUDX -203360 2511.22 161698 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 2009.0655 4937.7808 5273.1664 1424.3610 -36.9627 3219.3205 0.0000 345346.3313 0.0000 362173.0628 0.0000 362173.0628 362173.0628 0.0000 LINE MINIMIZER BRACKET: DX 1.954e-05 0.000162325 DU -0.14415 13.4522 DUDX -17324.3 2511.22 161698 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 2009.0646 4937.7598 5274.4096 1424.7170 -36.9622 3220.2457 0.0000 345343.6810 0.0000 362172.9154 0.0000 362172.9154 362172.9154 0.0000 LINE MINIMIZER BRACKET: DX 1.70588e-05 2.48115e-06 DU -0.14736 0.00321004 DUDX -17324.3 1.28582 2511.22 LINE MINIMIZER REDUCING GRADIENT FROM 221207 TO 221.207 PRESSURE: 1510 0 0 0 0 0 0 0 0 0 GPRESSURE: 1510 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1510 2013.0191 4943.9770 5310.9475 1423.5996 -36.9751 3234.1993 0.0000 345287.7869 0.0000 362176.5543 0.0000 362176.5543 362176.5543 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000327259 DU 0 3.63891 DUDX -221207 -221207 247248 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 2008.4560 4938.9132 5278.9951 1423.3005 -36.9691 3225.8597 0.0000 345316.9609 0.0000 362155.5162 0.0000 362155.5162 362155.5162 0.0000 LINE MINIMIZER BRACKET: DX 0.000155798 0.000171461 DU -17.3992 21.0381 DUDX -221207 -1120.7 247248 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 2008.6655 4939.2406 5280.9058 1423.2427 -36.9698 3226.5903 0.0000 345314.0328 0.0000 362155.7080 0.0000 362155.7080 362155.7080 0.0000 LINE MINIMIZER BRACKET: DX 0.000155798 1.71461e-05 DU -17.3992 0.191739 DUDX -221207 -1120.7 23485 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 2008.4745 4938.9442 5279.1734 1423.2938 -36.9692 3225.9317 0.0000 345316.6676 0.0000 362155.5161 0.0000 362155.5161 362155.5161 0.0000 LINE MINIMIZER BRACKET: DX 1.71461e-06 1.54315e-05 DU -0.000180488 0.19192 DUDX -1120.7 1336.37 23485 LINE MINIMIZER REDUCING GRADIENT FROM 187472 TO 187.472 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 2014.9618 4939.6801 5296.8162 1428.8454 -36.9792 3248.1778 0.0000 345258.4611 0.0000 362149.9632 0.0000 362149.9632 362149.9632 0.0000 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 2041.7224 4955.0221 5393.4869 1441.4304 -36.9830 3279.6622 0.0000 345201.1252 0.0000 362275.4662 0.0000 362275.4662 362275.4662 0.0000 LINE MINIMIZER BRACKET: DX 0.000389699 0.000389699 DU -5.55286 125.503 DUDX -187472 156464 485639 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 2009.4956 4937.5416 5278.4883 1425.4098 -36.9754 3236.8892 0.0000 345285.0275 0.0000 362135.8766 0.0000 362135.8766 362135.8766 0.0000 LINE MINIMIZER BRACKET: DX 0.000211113 0.000178586 DU -19.6395 14.0866 DUDX -187472 729.595 156464 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 2009.1288 4937.4906 5277.4517 1425.1027 -36.9748 3235.6788 0.0000 345288.1817 0.0000 362136.0595 0.0000 362136.0595 362136.0595 0.0000 LINE MINIMIZER BRACKET: DX 2.11113e-05 0.000178586 DU -0.182858 14.0866 DUDX -17896.5 729.595 156464 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 2009.4563 4937.5346 5278.3737 1425.3782 -36.9753 3236.7670 0.0000 345285.3427 0.0000 362135.8771 0.0000 362135.8771 362135.8771 0.0000 LINE MINIMIZER BRACKET: DX 2.11113e-06 0.000178586 DU -0.000479403 14.0866 DUDX -1130.96 729.595 156464 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 2009.4805 4937.5389 5278.4443 1425.3977 -36.9753 3236.8425 0.0000 345285.1476 0.0000 362135.8763 0.0000 362135.8763 362135.8763 0.0000 LINE MINIMIZER BRACKET: DX 1.30612e-06 8.05009e-07 DU -0.000823035 0.000343632 DUDX -1130.96 20.189 729.595 LINE MINIMIZER REDUCING GRADIENT FROM 200339 TO 200.339 PRESSURE: 1520 0 0 0 0 0 0 0 0 0 GPRESSURE: 1520 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1520 2014.2400 4931.8576 5313.1622 1433.6670 -36.9882 3258.8104 0.0000 345223.6733 0.0000 362138.4222 0.0000 362138.4222 362138.4222 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000377891 DU 0 2.54597 DUDX -200339 -200339 207693 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 2009.1327 4932.7339 5283.1017 1428.2829 -36.9823 3246.3171 0.0000 345255.3016 0.0000 362117.8876 0.0000 362117.8876 362117.8876 0.0000 LINE MINIMIZER BRACKET: DX 0.000182798 0.000195093 DU -17.9887 20.5347 DUDX -200339 1661.11 207693 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 2008.9456 4933.0418 5281.5817 1427.8990 -36.9817 3245.2739 0.0000 345258.2771 0.0000 362118.0374 0.0000 362118.0374 362118.0374 0.0000 LINE MINIMIZER BRACKET: DX 1.82798e-05 0.000195093 DU -0.149791 20.5347 DUDX -18060.6 1661.11 207693 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 2009.1117 4932.7630 5282.9395 1428.2436 -36.9823 3246.2118 0.0000 345255.5997 0.0000 362117.8870 0.0000 362117.8870 362117.8870 0.0000 LINE MINIMIZER BRACKET: DX 1.64518e-05 1.82798e-06 DU -0.150392 0.000600861 DUDX -18060.6 -306.901 1661.11 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 2009.1168 4932.7559 5282.9784 1428.2531 -36.9823 3246.2372 0.0000 345255.5274 0.0000 362117.8865 0.0000 362117.8865 362117.8865 0.0000 LINE MINIMIZER BRACKET: DX 4.41321e-07 1.38666e-06 DU -0.000502916 0.00110378 DUDX -306.901 168.312 1661.11 LINE MINIMIZER REDUCING GRADIENT FROM 222154 TO 222.154 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 2014.5386 4929.4387 5320.5906 1430.0946 -37.0043 3268.8320 0.0000 345190.4047 0.0000 362116.8948 0.0000 362116.8948 362116.8948 0.0000 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 2040.7586 4943.1350 5461.3990 1439.5230 -37.0192 3302.8665 0.0000 345126.2899 0.0000 362276.9529 0.0000 362276.9529 362276.9529 0.0000 LINE MINIMIZER BRACKET: DX 0.000353314 0.000353314 DU -0.99167 160.058 DUDX -222154 221530 684421 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 2009.2723 4928.9479 5289.5668 1428.2633 -36.9943 3256.2959 0.0000 345222.4372 0.0000 362097.7892 0.0000 362097.7892 362097.7892 0.0000 LINE MINIMIZER BRACKET: DX 0.000178867 0.000174447 DU -20.0973 19.1056 DUDX -222154 -1277.45 221530 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 2009.5717 4928.8103 5291.5568 1428.3646 -36.9954 3257.4270 0.0000 345219.2234 0.0000 362097.9583 0.0000 362097.9583 362097.9583 0.0000 LINE MINIMIZER BRACKET: DX 0.000178867 1.74447e-05 DU -20.0973 0.16916 DUDX -222154 -1277.45 20675.5 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 2009.3000 4928.9322 5289.7549 1428.2726 -36.9944 3256.4078 0.0000 345222.1153 0.0000 362097.7884 0.0000 362097.7884 362097.7884 0.0000 LINE MINIMIZER BRACKET: DX 1.74447e-06 1.57002e-05 DU -0.000772496 0.169932 DUDX -1277.45 914.551 20675.5 PRESSURE: 1530 0 0 0 0 0 0 0 0 0 GPRESSURE: 1530 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1530 2009.2906 4928.9374 5289.6913 1428.2695 -36.9944 3256.3701 0.0000 345222.2236 0.0000 362097.7881 0.0000 362097.7881 362097.7881 0.0000 LINE MINIMIZER BRACKET: DX 1.15679e-06 5.87679e-07 DU -0.00105398 0.000281482 DUDX -1277.45 176.029 914.551 LINE MINIMIZER REDUCING GRADIENT FROM 186949 TO 186.949 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 2018.4628 4933.9595 5320.9547 1432.7037 -36.9920 3283.8363 0.0000 345152.0060 0.0000 362104.9311 0.0000 362104.9311 362104.9311 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00043581 DU 0 7.14297 DUDX -186949 -186949 217805 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 2010.5365 4928.8893 5290.0685 1429.2854 -36.9941 3267.5405 0.0000 345189.8162 0.0000 362079.1423 0.0000 362079.1423 362079.1423 0.0000 LINE MINIMIZER BRACKET: DX 0.000200341 0.000235469 DU -18.6458 25.7888 DUDX -186949 533.686 217805 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 2010.1849 4928.7137 5288.9479 1429.1052 -36.9942 3266.3137 0.0000 345193.0473 0.0000 362079.3186 0.0000 362079.3186 362079.3186 0.0000 LINE MINIMIZER BRACKET: DX 2.00341e-05 0.000235469 DU -0.176273 25.7888 DUDX -18130.9 533.686 217805 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 2010.4991 4928.8699 5289.9457 1429.2666 -36.9941 3267.4167 0.0000 345190.1393 0.0000 362079.1431 0.0000 362079.1431 362079.1431 0.0000 LINE MINIMIZER BRACKET: DX 2.00341e-06 0.000235469 DU -0.000824648 25.7888 DUDX -1331.73 533.686 217805 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 2010.5259 4928.8837 5290.0336 1429.2801 -36.9941 3267.5055 0.0000 345189.9074 0.0000 362079.1422 0.0000 362079.1422 362079.1422 0.0000 LINE MINIMIZER BRACKET: DX 1.43788e-06 5.65526e-07 DU -0.000973578 0.00014893 DUDX -1331.73 7.14471 533.686 LINE MINIMIZER REDUCING GRADIENT FROM 223117 TO 223.117 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 2019.7958 4944.7898 5330.8196 1429.9388 -36.9942 3286.8250 0.0000 345118.1094 0.0000 362093.2842 0.0000 362093.2842 362093.2842 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00036146 DU 0 14.142 DUDX -223117 -223117 298690 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 2011.5414 4933.3023 5292.4826 1428.3277 -36.9950 3274.3120 0.0000 345159.2351 0.0000 362062.2061 0.0000 362062.2061 362062.2061 0.0000 LINE MINIMIZER BRACKET: DX 0.000153766 0.000207694 DU -16.936 31.0781 DUDX -223117 524.772 298690 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 2011.2461 4932.7041 5291.2391 1428.3404 -36.9949 3273.5387 0.0000 345162.2940 0.0000 362062.3676 0.0000 362062.3676 362062.3676 0.0000 LINE MINIMIZER BRACKET: DX 1.53766e-05 0.000207694 DU -0.161459 31.0781 DUDX -21576.3 524.772 298690 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 2011.5100 4933.2409 5292.3483 1428.3281 -36.9950 3274.2338 0.0000 345159.5407 0.0000 362062.2067 0.0000 362062.2067 362062.2067 0.0000 LINE MINIMIZER BRACKET: DX 1.53766e-06 0.000207694 DU -0.000614511 31.0781 DUDX -1684.82 524.772 298690 PRESSURE: 1540 0 0 0 0 0 0 0 0 0 GPRESSURE: 1540 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1540 2011.5325 4933.2848 5292.4442 1428.3278 -36.9950 3274.2898 0.0000 345159.3221 0.0000 362062.2063 0.0000 362062.2063 362062.2063 0.0000 LINE MINIMIZER BRACKET: DX 4.36452e-07 0.000207694 DU -0.000144126 31.0781 DUDX -102.391 524.772 298690 LINE MINIMIZER REDUCING GRADIENT FROM 194806 TO 194.806 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 2019.5017 4946.8905 5337.8800 1423.5591 -36.9968 3294.0784 0.0000 345085.0512 0.0000 362069.9641 0.0000 362069.9641 362069.9641 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000409061 DU 0 7.75783 DUDX -194806 -194806 237323 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 2012.3800 4937.3395 5298.7519 1425.0718 -36.9966 3281.8971 0.0000 345125.3475 0.0000 362043.7911 0.0000 362043.7911 362043.7911 0.0000 LINE MINIMIZER BRACKET: DX 0.000186385 0.000222676 DU -18.4152 26.173 DUDX -194806 -1358.61 237323 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 2012.7917 4938.0644 5301.0961 1424.8030 -36.9967 3282.9618 0.0000 345121.3036 0.0000 362044.0238 0.0000 362044.0238 362044.0238 0.0000 LINE MINIMIZER BRACKET: DX 0.000186385 2.22676e-05 DU -18.4152 0.232743 DUDX -194806 -1358.61 22245 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 2012.4182 4937.4097 5298.9708 1425.0437 -36.9966 3282.0021 0.0000 345124.9429 0.0000 362043.7907 0.0000 362043.7907 362043.7907 0.0000 LINE MINIMIZER BRACKET: DX 2.22676e-06 2.00408e-05 DU -0.000366712 0.23311 DUDX -1358.61 998.587 22245 LINE MINIMIZER REDUCING GRADIENT FROM 247318 TO 247.318 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 2022.7147 4942.6758 5323.5202 1434.1336 -36.9530 3315.9461 0.0000 345048.0846 0.0000 362050.1221 0.0000 362050.1221 362050.1221 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000317323 DU 0 6.33135 DUDX -247318 -247318 275052 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 2014.7125 4937.8355 5296.7785 1428.3275 -36.9773 3296.1798 0.0000 345089.2529 0.0000 362026.1094 0.0000 362026.1094 362026.1094 0.0000 LINE MINIMIZER BRACKET: DX 0.000146817 0.000170506 DU -17.6813 24.0127 DUDX -247318 3319.25 275052 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 2014.2925 4937.6380 5295.9030 1427.9263 -36.9793 3294.6466 0.0000 345092.8119 0.0000 362026.2390 0.0000 362026.2390 362026.2390 0.0000 LINE MINIMIZER BRACKET: DX 1.46817e-05 0.000170506 DU -0.129641 24.0127 DUDX -21020.8 3319.25 275052 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 2014.6526 4937.8065 5296.6450 1428.2718 -36.9775 3295.9688 0.0000 345089.7393 0.0000 362026.1064 0.0000 362026.1064 362026.1064 0.0000 LINE MINIMIZER BRACKET: DX 1.26762e-05 2.00555e-06 DU -0.132646 0.00300536 DUDX -21020.8 3.25345 3319.25 LINE MINIMIZER REDUCING GRADIENT FROM 230141 TO 230.141 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 2017.4370 4945.6592 5319.1726 1438.7769 -36.9120 3328.1839 0.0000 345010.9069 0.0000 362023.2246 0.0000 362023.2246 362023.2246 0.0000 PRESSURE: 1550 0 0 0 0 0 0 0 0 0 GPRESSURE: 1550 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1550 2040.6523 4969.5992 5426.8059 1456.3588 -36.8394 3371.6038 0.0000 344933.1346 0.0000 362161.3152 0.0000 362161.3152 362161.3152 0.0000 LINE MINIMIZER BRACKET: DX 0.000339249 0.000339249 DU -2.88172 138.091 DUDX -230141 205516 603085 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 2013.5846 4939.9111 5296.8042 1432.8183 -36.9444 3311.3935 0.0000 345048.6285 0.0000 362006.1959 0.0000 362006.1959 362006.1959 0.0000 LINE MINIMIZER BRACKET: DX 0.000176357 0.000162892 DU -19.9104 17.0287 DUDX -230141 1965.9 205516 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 2013.4472 4939.5089 5295.6275 1432.2734 -36.9478 3309.7245 0.0000 345052.7271 0.0000 362006.3609 0.0000 362006.3609 362006.3609 0.0000 LINE MINIMIZER BRACKET: DX 1.76357e-05 0.000162892 DU -0.164952 17.0287 DUDX -20664.7 1965.9 205516 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 2013.5684 4939.8690 5296.6753 1432.7629 -36.9447 3311.2253 0.0000 345049.0381 0.0000 362006.1943 0.0000 362006.1943 362006.1943 0.0000 LINE MINIMIZER BRACKET: DX 1.58721e-05 1.76357e-06 DU -0.166518 0.00156588 DUDX -20664.7 -291.787 1965.9 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 2013.5704 4939.8742 5296.6911 1432.7698 -36.9447 3311.2461 0.0000 345048.9871 0.0000 362006.1940 0.0000 362006.1940 362006.1940 0.0000 LINE MINIMIZER BRACKET: DX 2.18103e-07 1.54547e-06 DU -0.000389483 0.00195536 DUDX -291.787 -12.5095 1965.9 LINE MINIMIZER REDUCING GRADIENT FROM 245832 TO 245.832 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 2016.0994 4955.3537 5339.1521 1431.5662 -36.9151 3338.2537 0.0000 344969.0277 0.0000 362012.5378 0.0000 362012.5378 362012.5378 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000314632 DU 0 6.34381 DUDX -245832 -245832 283815 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 2011.8151 4945.1168 5302.7694 1431.1809 -36.9319 3322.4584 0.0000 345011.9127 0.0000 361988.3214 0.0000 361988.3214 361988.3214 0.0000 LINE MINIMIZER BRACKET: DX 0.000145391 0.000169241 DU -17.8725 24.2163 DUDX -245832 369.84 283815 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 2011.7644 4944.4451 5301.1088 1431.2598 -36.9332 3321.2406 0.0000 345015.6111 0.0000 361988.4967 0.0000 361988.4967 361988.4967 0.0000 LINE MINIMIZER BRACKET: DX 1.45391e-05 0.000169241 DU -0.17526 24.2163 DUDX -24392.4 369.84 283815 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 2011.8078 4945.0481 5302.5928 1431.1880 -36.9320 3322.3356 0.0000 345012.2821 0.0000 361988.3225 0.0000 361988.3225 361988.3225 0.0000 LINE MINIMIZER BRACKET: DX 1.45391e-06 0.000169241 DU -0.00104986 24.2163 DUDX -2107.53 369.84 283815 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 2011.8139 4945.1051 5302.7393 1431.1821 -36.9319 3322.4376 0.0000 345011.9757 0.0000 361988.3218 0.0000 361988.3218 361988.3218 0.0000 LINE MINIMIZER BRACKET: DX 2.46222e-07 0.000169241 DU -0.000375355 24.2163 DUDX -49.7209 369.84 283815 LINE MINIMIZER REDUCING GRADIENT FROM 218287 TO 218.287 PRESSURE: 1560 0 0 0 0 0 0 0 0 0 GPRESSURE: 1560 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1560 2017.0528 4954.8833 5334.0929 1433.3851 -36.9162 3357.2743 0.0000 344929.6540 0.0000 361989.4261 0.0000 361989.4261 361989.4261 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000350727 DU 0 1.10428 DUDX -218287 -218287 220078 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 2012.0240 4947.9800 5305.6324 1431.3000 -36.9250 3338.3488 0.0000 344971.2801 0.0000 361969.6402 0.0000 361969.6402 361969.6402 0.0000 LINE MINIMIZER BRACKET: DX 0.00017287 0.000177857 DU -18.6816 19.7859 DUDX -218287 1154.12 220078 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 2011.7949 4947.5229 5304.2235 1431.2029 -36.9258 3336.6499 0.0000 344975.3389 0.0000 361969.8072 0.0000 361969.8072 361969.8072 0.0000 LINE MINIMIZER BRACKET: DX 1.7287e-05 0.000177857 DU -0.166956 19.7859 DUDX -20511.8 1154.12 220078 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 2011.9990 4947.9326 5305.4805 1431.2894 -36.9251 3338.1778 0.0000 344971.6851 0.0000 361969.6393 0.0000 361969.6393 361969.6393 0.0000 LINE MINIMIZER BRACKET: DX 1.55583e-05 1.7287e-06 DU -0.16786 0.000903533 DUDX -20511.8 -1009.54 1154.12 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 2012.0072 4947.9482 5305.5302 1431.2929 -36.9251 3338.2341 0.0000 344971.5520 0.0000 361969.6395 0.0000 361969.6395 361969.6395 0.0000 LINE MINIMIZER BRACKET: DX 1.55583e-05 5.69504e-07 DU -0.16786 0.000179172 DUDX -20511.8 -1009.54 -296.671 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 2011.9990 4947.9326 5305.4805 1431.2894 -36.9251 3338.1778 0.0000 344971.6851 0.0000 361969.6393 0.0000 361969.6393 361969.6393 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 227890 TO 227.89 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 2014.5470 4958.4068 5339.2413 1436.0814 -36.9032 3369.1151 0.0000 344887.3800 0.0000 361967.8684 0.0000 361967.8684 361967.8684 0.0000 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 2032.4071 4982.8377 5463.6456 1447.9653 -36.8746 3409.9649 0.0000 344804.0152 0.0000 362103.9612 0.0000 362103.9612 362103.9612 0.0000 LINE MINIMIZER BRACKET: DX 0.000334176 0.000334176 DU -1.77088 136.093 DUDX -227890 207889 598808 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 2011.4033 4951.5805 5310.4744 1432.8315 -36.9147 3352.8653 0.0000 344928.3690 0.0000 361950.6093 0.0000 361950.6093 361950.6093 0.0000 LINE MINIMIZER BRACKET: DX 0.000171242 0.000162935 DU -19.03 17.2592 DUDX -227890 2424.43 207889 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 2011.2831 4951.0538 5308.7685 1432.5900 -36.9158 3351.2885 0.0000 344932.6899 0.0000 361950.7579 0.0000 361950.7579 361950.7579 0.0000 LINE MINIMIZER BRACKET: DX 1.71242e-05 0.000162935 DU -0.148615 17.2592 DUDX -19793.3 2424.43 207889 PRESSURE: 1570 0 0 0 0 0 0 0 0 0 GPRESSURE: 1570 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1570 2011.3882 4951.5212 5310.2756 1432.8042 -36.9148 3352.6920 0.0000 344928.8408 0.0000 361950.6072 0.0000 361950.6072 361950.6072 0.0000 LINE MINIMIZER BRACKET: DX 1.52546e-05 1.86958e-06 DU -0.150727 0.00211237 DUDX -19793.3 6.01592 2424.43 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 283452 TO 283.452 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 2009.2781 4966.0729 5582.8380 1430.3314 -36.9555 3327.8399 0.0000 344925.6856 0.0000 362205.0904 0.0000 362205.0904 362205.0904 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000521219 DU 0 254.483 DUDX -283452 -283452 1.28059e+06 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 2008.7061 4953.4420 5305.9706 1429.5878 -36.9222 3346.8695 0.0000 344928.2401 0.0000 361935.8939 0.0000 361935.8939 361935.8939 0.0000 LINE MINIMIZER BRACKET: DX 9.57245e-05 0.000425495 DU -14.7132 269.196 DUDX -283452 -19491.4 1.28059e+06 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 2007.8455 4954.4195 5311.4047 1428.5345 -36.9255 3344.4761 0.0000 344927.9761 0.0000 361937.7308 0.0000 361937.7308 361937.7308 0.0000 LINE MINIMIZER BRACKET: DX 9.57245e-05 4.25495e-05 DU -14.7132 1.83683 DUDX -283452 -19491.4 106783 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 2008.5589 4953.5892 5306.5063 1429.4084 -36.9227 3346.4895 0.0000 344928.1986 0.0000 361935.8283 0.0000 361935.8283 361935.8283 0.0000 LINE MINIMIZER BRACKET: DX 6.61778e-06 3.59317e-05 DU -0.0656564 1.90249 DUDX -19491.4 -225.212 106783 LINE MINIMIZER REDUCING GRADIENT FROM 125814 TO 125.814 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 2058.1309 4965.0817 5448.9145 1459.1322 -36.9421 3319.4948 0.0000 344914.4930 0.0000 362128.3050 0.0000 362128.3050 362128.3050 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117097 DU 0 192.477 DUDX -125814 -125814 462756 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 2006.9579 4951.3892 5301.0450 1432.5793 -36.9266 3339.2463 0.0000 344925.1720 0.0000 361919.4631 0.0000 361919.4631 361919.4631 0.0000 LINE MINIMIZER BRACKET: DX 0.000253844 0.000917129 DU -16.3652 208.842 DUDX -125814 -2648.64 462756 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 2008.0623 4951.2404 5303.8471 1434.1625 -36.9281 3336.8193 0.0000 344924.0861 0.0000 361921.2897 0.0000 361921.2897 361921.2897 0.0000 LINE MINIMIZER BRACKET: DX 0.000253844 9.17129e-05 DU -16.3652 1.82668 DUDX -125814 -2648.64 42539.3 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 2007.0281 4951.3590 5301.2097 1432.7271 -36.9268 3338.9991 0.0000 344925.0634 0.0000 361919.4596 0.0000 361919.4596 361919.4596 0.0000 LINE MINIMIZER BRACKET: DX 9.17129e-06 8.25416e-05 DU -0.00345534 1.83014 DUDX -2648.64 1854.16 42539.3 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 2006.9979 4951.3711 5301.1382 1432.6654 -36.9267 3339.1017 0.0000 344925.1087 0.0000 361919.4562 0.0000 361919.4562 361919.4562 0.0000 LINE MINIMIZER BRACKET: DX 5.36006e-06 3.81122e-06 DU -0.0068437 0.00338836 DUDX -2648.64 -17.4616 1854.16 LINE MINIMIZER REDUCING GRADIENT FROM 125773 TO 125.773 PRESSURE: 1580 0 0 0 0 0 0 0 0 0 GPRESSURE: 1580 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1580 2109.1542 4974.4527 5499.9600 1436.0197 -37.0340 3293.7347 0.0000 344900.4611 0.0000 362176.7484 0.0000 362176.7484 362176.7484 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137893 DU 0 257.292 DUDX -125773 -125773 498910 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 2011.5765 4948.3574 5301.5067 1430.0843 -36.9484 3327.3060 0.0000 344920.0500 0.0000 361901.9325 0.0000 361901.9325 361901.9325 0.0000 LINE MINIMIZER BRACKET: DX 0.000277614 0.00110131 DU -17.5237 274.816 DUDX -125773 -331.917 498910 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 2015.6255 4948.2339 5307.1677 1429.5141 -36.9570 3323.0058 0.0000 344918.0565 0.0000 361904.6466 0.0000 361904.6466 361904.6466 0.0000 LINE MINIMIZER BRACKET: DX 0.000277614 0.000110131 DU -17.5237 2.71411 DUDX -125773 -331.917 49632.8 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 2011.9244 4948.3177 5301.9313 1430.0157 -36.9492 3326.8663 0.0000 344919.8495 0.0000 361901.9556 0.0000 361901.9556 361901.9556 0.0000 LINE MINIMIZER BRACKET: DX 0.000277614 1.10131e-05 DU -17.5237 0.0230341 DUDX -125773 -331.917 4660.68 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 2011.6108 4948.3532 5301.5477 1430.0773 -36.9485 3327.2619 0.0000 344920.0294 0.0000 361901.9318 0.0000 361901.9318 361901.9318 0.0000 LINE MINIMIZER BRACKET: DX 1.10131e-06 9.91183e-06 DU -0.000698163 0.0237322 DUDX -331.917 167.298 4660.68 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 2011.6072 4948.3536 5301.5434 1430.0780 -36.9485 3327.2665 0.0000 344920.0316 0.0000 361901.9319 0.0000 361901.9319 361901.9319 0.0000 LINE MINIMIZER BRACKET: DX 1.14977e-07 9.91183e-06 DU -7.73187e-05 0.0237322 DUDX 115.179 167.298 4660.68 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 2011.6108 4948.3532 5301.5477 1430.0773 -36.9485 3327.2619 0.0000 344920.0294 0.0000 361901.9318 0.0000 361901.9318 361901.9318 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 142269 TO 142.269 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 2068.1946 4950.5859 5412.4723 1430.2491 -36.9903 3300.0020 0.0000 344891.5896 0.0000 362016.1033 0.0000 362016.1033 362016.1033 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103983 DU 0 114.171 DUDX -142269 -142269 357177 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 2018.8395 4941.9080 5301.6400 1427.1604 -36.9599 3316.8581 0.0000 344911.9124 0.0000 361881.3584 0.0000 361881.3584 361881.3584 0.0000 LINE MINIMIZER BRACKET: DX 0.000293445 0.000746386 DU -20.5734 134.745 DUDX -142269 1622.9 357177 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 2017.8070 4942.3031 5300.5002 1427.3464 -36.9588 3317.8012 0.0000 344912.7213 0.0000 361881.5205 0.0000 361881.5205 361881.5205 0.0000 LINE MINIMIZER BRACKET: DX 2.93445e-05 0.000746386 DU -0.162087 134.745 DUDX -12653.1 1622.9 357177 PRESSURE: 1590 0 0 0 0 0 0 0 0 0 GPRESSURE: 1590 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1590 2018.7188 4941.9501 5301.4980 1427.1804 -36.9598 3316.9641 0.0000 344912.0048 0.0000 361881.3563 0.0000 361881.3563 361881.3563 0.0000 LINE MINIMIZER BRACKET: DX 2.60126e-05 3.33193e-06 DU -0.164141 0.00205422 DUDX -12653.1 3.17293 1622.9 LINE MINIMIZER REDUCING GRADIENT FROM 151622 TO 151.622 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 2044.7228 4935.0451 5419.6636 1433.7229 -37.0222 3301.1133 0.0000 344882.2857 0.0000 361979.5312 0.0000 361979.5312 361979.5312 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000818981 DU 0 98.1748 DUDX -151622 -151622 386558 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 2020.5509 4934.7079 5305.4040 1426.3867 -36.9768 3310.3594 0.0000 344903.6255 0.0000 361864.0576 0.0000 361864.0576 361864.0576 0.0000 LINE MINIMIZER BRACKET: DX 0.000228688 0.000590294 DU -17.2987 115.474 DUDX -151622 416.835 386558 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 2020.1775 4935.2476 5303.9946 1426.3737 -36.9750 3310.9432 0.0000 344904.4607 0.0000 361864.2223 0.0000 361864.2223 361864.2223 0.0000 LINE MINIMIZER BRACKET: DX 2.28688e-05 0.000590294 DU -0.164681 115.474 DUDX -14807.7 416.835 386558 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 2020.5116 4934.7600 5305.2529 1426.3845 -36.9766 3310.4170 0.0000 344903.7088 0.0000 361864.0582 0.0000 361864.0582 361864.0582 0.0000 LINE MINIMIZER BRACKET: DX 2.28688e-06 0.000590294 DU -0.000567028 115.474 DUDX -1105.81 416.835 386558 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 2020.5385 4934.7242 5305.3564 1426.3860 -36.9767 3310.3774 0.0000 344903.6518 0.0000 361864.0576 0.0000 361864.0576 361864.0576 0.0000 LINE MINIMIZER BRACKET: DX 1.56991e-06 7.16963e-07 DU -0.000614466 4.7438e-05 DUDX -1105.81 -60.5361 416.835 LINE MINIMIZER REDUCING GRADIENT FROM 176575 TO 176.575 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 2038.0567 4924.0112 5357.0056 1450.7257 -36.9769 3313.2674 0.0000 344873.0261 0.0000 361919.1158 0.0000 361919.1158 361919.1158 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000607621 DU 0 55.0582 DUDX -176575 -176575 341003 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 2021.2187 4927.1346 5300.4014 1432.7592 -36.9768 3309.1734 0.0000 344893.4672 0.0000 361847.1777 0.0000 361847.1777 361847.1777 0.0000 LINE MINIMIZER BRACKET: DX 0.000200778 0.000406843 DU -16.8798 71.938 DUDX -176575 6061.67 341003 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 2020.9233 4927.7159 5299.8433 1432.0456 -36.9768 3309.1988 0.0000 344894.4827 0.0000 361847.2328 0.0000 361847.2328 361847.2328 0.0000 LINE MINIMIZER BRACKET: DX 2.00778e-05 0.000406843 DU -0.0550633 71.938 DUDX -11579.1 6061.67 341003 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 2021.1114 4927.3302 5300.1838 1432.5117 -36.9768 3309.1797 0.0000 344893.8171 0.0000 361847.1572 0.0000 361847.1572 361847.1572 0.0000 LINE MINIMIZER BRACKET: DX 1.3166e-05 6.91177e-06 DU -0.0756265 0.0205632 DUDX -11579.1 3.39719 6061.67 LINE MINIMIZER REDUCING GRADIENT FROM 162976 TO 162.976 PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1600 2025.8684 4938.7973 5323.0862 1435.8499 -36.9667 3307.2023 0.0000 344865.3023 0.0000 361859.1397 0.0000 361859.1397 361859.1397 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000560332 DU 0 11.9825 DUDX -162976 -162976 205387 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 2018.7311 4929.1367 5295.4078 1432.6154 -36.9724 3306.9071 0.0000 344881.1516 0.0000 361826.9773 0.0000 361826.9773 361826.9773 0.0000 LINE MINIMIZER BRACKET: DX 0.000247669 0.000312664 DU -20.1798 32.1623 DUDX -162976 64.612 205387 LINE MINIMIZER REDUCING GRADIENT FROM 138735 TO 138.735 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 2018.2800 4937.8350 5313.2599 1430.5617 -36.9435 3311.6971 0.0000 344852.2162 0.0000 361826.9064 0.0000 361826.9064 361826.9064 0.0000 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 2046.4376 4968.2082 5424.3487 1437.5397 -36.9135 3325.2199 0.0000 344823.6967 0.0000 361988.5373 0.0000 361988.5373 361988.5373 0.0000 LINE MINIMIZER BRACKET: DX 0.000589393 0.000589393 DU -0.0709524 161.631 DUDX -138735 138015 409238 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 2014.9479 4930.7763 5292.4773 1430.4677 -36.9581 3308.2102 0.0000 344866.6192 0.0000 361806.5406 0.0000 361806.5406 361806.5406 0.0000 LINE MINIMIZER BRACKET: DX 0.000294953 0.00029444 DU -20.4367 20.3658 DUDX -138735 113.591 138015 LINE MINIMIZER REDUCING GRADIENT FROM 133676 TO 133.676 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 2016.2970 4936.6168 5303.1800 1432.3359 -36.9457 3314.3449 0.0000 344838.2771 0.0000 361804.1059 0.0000 361804.1059 361804.1059 0.0000 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 2042.3596 4960.7547 5400.6287 1442.1135 -36.9326 3327.8272 0.0000 344810.3599 0.0000 361947.1110 0.0000 361947.1110 361947.1110 0.0000 LINE MINIMIZER BRACKET: DX 0.000559105 0.000559105 DU -2.43468 143.005 DUDX -133676 125442 386589 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 2012.6027 4931.5021 5287.2037 1430.4456 -36.9518 3310.4618 0.0000 344851.9197 0.0000 361787.1838 0.0000 361787.1838 361787.1838 0.0000 LINE MINIMIZER BRACKET: DX 0.000288931 0.000270174 DU -19.3568 16.9221 DUDX -133676 -129.685 125442 LINE MINIMIZER REDUCING GRADIENT FROM 131756 TO 131.756 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 2016.2391 4932.7403 5317.3753 1426.8799 -36.9626 3308.0203 0.0000 344824.7772 0.0000 361789.0695 0.0000 361789.0695 361789.0695 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000528225 DU 0 1.88574 DUDX -131756 -131756 139773 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 2011.5424 4930.1725 5290.8201 1427.6645 -36.9573 3308.2384 0.0000 344838.6579 0.0000 361770.1386 0.0000 361770.1386 361770.1386 0.0000 LINE MINIMIZER BRACKET: DX 0.000257145 0.00027108 DU -17.0452 18.9309 DUDX -131756 -238.784 139773 PRESSURE: 1610 0 0 0 0 0 0 0 0 0 GPRESSURE: 1610 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1610 2011.7421 4930.2464 5292.4210 1427.4861 -36.9578 3308.1191 0.0000 344837.2650 0.0000 361770.3220 0.0000 361770.3220 361770.3220 0.0000 LINE MINIMIZER BRACKET: DX 0.000257145 2.7108e-05 DU -17.0452 0.183414 DUDX -131756 -238.784 13784.5 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 2011.5597 4930.1781 5290.9697 1427.6457 -36.9573 3308.2255 0.0000 344838.5193 0.0000 361770.1405 0.0000 361770.1405 361770.1405 0.0000 LINE MINIMIZER BRACKET: DX 0.000257145 2.7108e-06 DU -17.0452 0.00195569 DUDX -131756 -238.784 1163.46 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 2011.5445 4930.1732 5290.8386 1427.6622 -36.9573 3308.2368 0.0000 344838.6411 0.0000 361770.1390 0.0000 361770.1390 361770.1390 0.0000 LINE MINIMIZER BRACKET: DX 0.000257145 3.37053e-07 DU -17.0452 0.000460122 DUDX -131756 -238.784 -64.435 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 2011.5424 4930.1725 5290.8201 1427.6645 -36.9573 3308.2384 0.0000 344838.6579 0.0000 361770.1386 0.0000 361770.1386 361770.1386 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 178666 TO 178.666 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 2020.3620 4924.6976 5308.3694 1432.6571 -36.9366 3317.1565 0.0000 344811.1845 0.0000 361777.4903 0.0000 361777.4903 361777.4903 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000375119 DU 0 7.35178 DUDX -178666 -178666 204169 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 2012.8326 4925.8417 5287.1832 1429.1726 -36.9481 3311.3282 0.0000 344826.2305 0.0000 361755.6406 0.0000 361755.6406 361755.6406 0.0000 LINE MINIMIZER BRACKET: DX 0.000169019 0.0002061 DU -14.498 21.8498 DUDX -178666 4100.8 204169 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 2012.5074 4926.1379 5286.6362 1428.9656 -36.9491 3310.9508 0.0000 344827.4698 0.0000 361755.7187 0.0000 361755.7187 361755.7187 0.0000 LINE MINIMIZER BRACKET: DX 1.69019e-05 0.0002061 DU -0.0781713 21.8498 DUDX -13367.1 4100.8 204169 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 2012.7523 4925.9085 5287.0373 1429.1228 -36.9483 3311.2381 0.0000 344826.5223 0.0000 361755.6330 0.0000 361755.6330 361755.6330 0.0000 LINE MINIMIZER BRACKET: DX 1.29303e-05 3.97163e-06 DU -0.0857281 0.00755682 DUDX -13367.1 11.8926 4100.8 LINE MINIMIZER REDUCING GRADIENT FROM 146000 TO 146 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 2012.9005 4925.3457 5301.1918 1431.0508 -36.9276 3315.8560 0.0000 344799.4870 0.0000 361748.9042 0.0000 361748.9042 361748.9042 0.0000 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 2031.4029 4938.3762 5384.4947 1440.5270 -36.9051 3328.2035 0.0000 344772.8458 0.0000 361858.9451 0.0000 361858.9451 361858.9451 0.0000 LINE MINIMIZER BRACKET: DX 0.000441693 0.000441693 DU -6.72883 110.041 DUDX -146000 116368 382564 PRESSURE: 1620 0 0 0 0 0 0 0 0 0 GPRESSURE: 1620 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1620 2010.6280 4923.9117 5286.4429 1429.2786 -36.9370 3312.8570 0.0000 344811.3917 0.0000 361737.5729 0.0000 361737.5729 361737.5729 0.0000 LINE MINIMIZER BRACKET: DX 0.000246412 0.000195281 DU -18.0601 11.3313 DUDX -146000 -227.749 116368 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 2010.6964 4923.9353 5287.3099 1429.3898 -36.9361 3313.0888 0.0000 344810.1981 0.0000 361737.6823 0.0000 361737.6823 361737.6823 0.0000 LINE MINIMIZER BRACKET: DX 0.000246412 1.95281e-05 DU -18.0601 0.10937 DUDX -146000 -227.749 11406.8 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 2010.6333 4923.9129 5286.5235 1429.2891 -36.9369 3312.8795 0.0000 344811.2720 0.0000 361737.5733 0.0000 361737.5733 361737.5733 0.0000 LINE MINIMIZER BRACKET: DX 0.000246412 1.95281e-06 DU -18.0601 0.000451295 DUDX -146000 -227.749 935.252 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 2010.6293 4923.9120 5286.4628 1429.2812 -36.9370 3312.8626 0.0000 344811.3621 0.0000 361737.5729 0.0000 361737.5729 361737.5729 0.0000 LINE MINIMIZER BRACKET: DX 0.000246412 4.84638e-07 DU -18.0601 5.75855e-05 DUDX -146000 -227.749 60.8661 LINE MINIMIZER REDUCING GRADIENT FROM 125072 TO 125.072 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 2006.1210 4918.6231 5298.9862 1436.8329 -36.9339 3326.2873 0.0000 344784.4192 0.0000 361734.3357 0.0000 361734.3357 361734.3357 0.0000 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 2022.1491 4926.7595 5381.1504 1450.8355 -36.9298 3346.3881 0.0000 344757.8550 0.0000 361848.2076 0.0000 361848.2076 361848.2076 0.0000 LINE MINIMIZER BRACKET: DX 0.000500924 0.000500924 DU -3.23723 113.872 DUDX -125072 111501 341967 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 2005.7061 4919.4515 5284.1880 1432.4585 -36.9355 3319.1150 0.0000 344797.1064 0.0000 361721.0900 0.0000 361721.0900 361721.0900 0.0000 LINE MINIMIZER BRACKET: DX 0.000264183 0.000236741 DU -16.4829 13.2457 DUDX -125072 188.959 111501 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 2005.9430 4919.7298 5283.5191 1432.0599 -36.9356 3318.4067 0.0000 344798.5269 0.0000 361721.2497 0.0000 361721.2497 361721.2497 0.0000 LINE MINIMIZER BRACKET: DX 2.64183e-05 0.000236741 DU -0.159718 13.2457 DUDX -12304.1 188.959 111501 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 2005.7273 4919.4777 5284.1122 1432.4179 -36.9355 3319.0433 0.0000 344797.2484 0.0000 361721.0912 0.0000 361721.0912 361721.0912 0.0000 LINE MINIMIZER BRACKET: DX 2.64183e-06 0.000236741 DU -0.00114403 13.2457 DUDX -1059.88 188.959 111501 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 2005.7093 4919.4555 5284.1764 1432.4523 -36.9355 3319.1041 0.0000 344797.1278 0.0000 361721.0898 0.0000 361721.0898 361721.0898 0.0000 LINE MINIMIZER BRACKET: DX 2.24055e-06 4.01283e-07 DU -0.00135426 0.00021023 DUDX -1059.88 -0.726468 188.959 LINE MINIMIZER REDUCING GRADIENT FROM 134935 TO 134.935 PRESSURE: 1630 0 0 0 0 0 0 0 0 0 GPRESSURE: 1630 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1630 2003.4951 4915.8336 5296.4656 1437.9374 -36.9308 3337.3965 0.0000 344769.7683 0.0000 361723.9657 0.0000 361723.9657 361723.9657 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000452411 DU 0 2.87589 DUDX -134935 -134935 145577 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 2001.9874 4916.0744 5280.2146 1434.1931 -36.9333 3327.0753 0.0000 344784.0171 0.0000 361706.6288 0.0000 361706.6288 361706.6288 0.0000 LINE MINIMIZER BRACKET: DX 0.000216028 0.000236383 DU -14.461 17.3369 DUDX -134935 572.007 145577 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 2002.1397 4916.2768 5279.7916 1433.9468 -36.9335 3326.2156 0.0000 344785.3236 0.0000 361706.7606 0.0000 361706.7606 361706.7606 0.0000 LINE MINIMIZER BRACKET: DX 2.16028e-05 0.000236383 DU -0.131753 17.3369 DUDX -12846.6 572.007 145577 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 2002.0005 4916.0933 5280.1642 1434.1678 -36.9333 3326.9887 0.0000 344784.1471 0.0000 361706.6283 0.0000 361706.6283 361706.6283 0.0000 LINE MINIMIZER BRACKET: DX 1.94426e-05 2.16028e-06 DU -0.132218 0.000465625 DUDX -12846.6 -768.528 572.007 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 2001.9953 4916.0859 5280.1837 1434.1777 -36.9333 3327.0225 0.0000 344784.0966 0.0000 361706.6284 0.0000 361706.6284 361706.6284 0.0000 LINE MINIMIZER BRACKET: DX 1.94426e-05 8.4356e-07 DU -0.132218 3.78064e-05 DUDX -12846.6 -768.528 -245.034 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 2002.0005 4916.0933 5280.1642 1434.1678 -36.9333 3326.9887 0.0000 344784.1471 0.0000 361706.6283 0.0000 361706.6283 361706.6283 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 132363 TO 132.363 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 2001.4158 4912.8613 5322.9890 1433.3338 -36.9218 3336.7968 0.0000 344755.5269 0.0000 361726.0018 0.0000 361726.0018 361726.0018 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000458693 DU 0 19.3735 DUDX -132363 -132363 214420 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 1999.1711 4913.2595 5283.3871 1433.0274 -36.9291 3329.9791 0.0000 344773.2564 0.0000 361695.1515 0.0000 361695.1515 361695.1515 0.0000 LINE MINIMIZER BRACKET: DX 0.000173867 0.000284827 DU -11.4768 30.8503 DUDX -132363 387.584 214420 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 1999.3103 4913.4547 5282.3457 1433.0960 -36.9295 3329.6399 0.0000 344774.3420 0.0000 361695.2590 0.0000 361695.2590 361695.2590 0.0000 LINE MINIMIZER BRACKET: DX 1.73867e-05 0.000284827 DU -0.107522 30.8503 DUDX -12896.1 387.584 214420 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 1999.1836 4913.2781 5283.2758 1433.0338 -36.9291 3329.9447 0.0000 344773.3643 0.0000 361695.1512 0.0000 361695.1512 361695.1512 0.0000 LINE MINIMIZER BRACKET: DX 1.5648e-05 1.73867e-06 DU -0.107863 0.00034108 DUDX -12896.1 -940.669 387.584 PRESSURE: 1640 0 0 0 0 0 0 0 0 0 GPRESSURE: 1640 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1640 1999.1784 4913.2704 5283.3217 1433.0312 -36.9291 3329.9589 0.0000 344773.3191 0.0000 361695.1505 0.0000 361695.1505 361695.1505 0.0000 LINE MINIMIZER BRACKET: DX 7.19321e-07 1.01935e-06 DU -0.000680892 0.00102197 DUDX -940.669 -391.14 387.584 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 1999.1774 4913.2688 5283.3308 1433.0307 -36.9291 3329.9618 0.0000 344773.3107 0.0000 361695.1510 0.0000 361695.1510 361695.1510 0.0000 LINE MINIMIZER BRACKET: DX 7.19321e-07 1.43037e-07 DU -0.000680892 0.000515548 DUDX -940.669 -391.14 -281.864 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 1999.1784 4913.2704 5283.3217 1433.0312 -36.9291 3329.9589 0.0000 344773.3191 0.0000 361695.1505 0.0000 361695.1505 361695.1505 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 125067 TO 125.067 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 2005.9628 4908.0316 5294.9436 1437.3817 -36.9099 3343.5297 0.0000 344741.9665 0.0000 361694.9060 0.0000 361694.9060 361694.9060 0.0000 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 2034.7073 4918.4017 5372.3796 1447.7998 -36.8901 3363.5795 0.0000 344710.9691 0.0000 361810.9468 0.0000 361810.9468 361810.9468 0.0000 LINE MINIMIZER BRACKET: DX 0.000484103 0.000484103 DU -0.244478 116.041 DUDX -125067 121901 355292 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 1999.7827 4908.6982 5280.5695 1434.4430 -36.9196 3335.9717 0.0000 344757.5339 0.0000 361680.0795 0.0000 361680.0795 361680.0795 0.0000 LINE MINIMIZER BRACKET: DX 0.00024305 0.000241053 DU -15.071 14.8265 DUDX -125067 542.98 121901 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 1999.4658 4908.9795 5280.0547 1434.2313 -36.9205 3335.2980 0.0000 344759.1084 0.0000 361680.2172 0.0000 361680.2172 361680.2172 0.0000 LINE MINIMIZER BRACKET: DX 2.4305e-05 0.000241053 DU -0.137669 14.8265 DUDX -11878.7 542.98 121901 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 1999.7485 4908.7246 5280.5102 1434.4211 -36.9197 3335.9036 0.0000 344757.6913 0.0000 361680.0797 0.0000 361680.0797 361680.0797 0.0000 LINE MINIMIZER BRACKET: DX 2.4305e-06 0.000241053 DU -0.000186633 14.8265 DUDX -697.715 542.98 121901 LINE MINIMIZER REDUCING GRADIENT FROM 105420 TO 105.42 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 2009.8588 4911.7624 5295.5370 1434.4865 -36.9227 3348.8928 0.0000 344721.4470 0.0000 361685.0619 0.0000 361685.0619 361685.0619 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000600058 DU 0 4.9822 DUDX -105420 -105420 121521 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 2001.9979 4908.2090 5276.7842 1433.5262 -36.9211 3341.0095 0.0000 344740.8429 0.0000 361665.4485 0.0000 361665.4485 361665.4485 0.0000 LINE MINIMIZER BRACKET: DX 0.000278124 0.000321934 DU -14.6312 19.6134 DUDX -105420 133.384 121521 PRESSURE: 1650 0 0 0 0 0 0 0 0 0 GPRESSURE: 1650 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1650 2001.5826 4908.1110 5276.3232 1433.5436 -36.9210 3340.4279 0.0000 344742.5228 0.0000 361665.5902 0.0000 361665.5902 361665.5902 0.0000 LINE MINIMIZER BRACKET: DX 2.78124e-05 0.000321934 DU -0.141686 19.6134 DUDX -10400.7 133.384 121521 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 2001.9545 4908.1977 5276.7298 1433.5272 -36.9211 3340.9506 0.0000 344741.0103 0.0000 361665.4489 0.0000 361665.4489 361665.4489 0.0000 LINE MINIMIZER BRACKET: DX 2.78124e-06 0.000321934 DU -0.000400014 19.6134 DUDX -919.754 133.384 121521 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 2001.9874 4908.2062 5276.7709 1433.5264 -36.9211 3340.9953 0.0000 344740.8824 0.0000 361665.4476 0.0000 361665.4476 361665.4476 0.0000 LINE MINIMIZER BRACKET: DX 2.11212e-06 6.6912e-07 DU -0.00127743 0.00087742 DUDX -919.754 -119.98 133.384 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 2001.9885 4908.2065 5276.7723 1433.5264 -36.9211 3340.9967 0.0000 344740.8792 0.0000 361665.4484 0.0000 361665.4484 361665.4484 0.0000 LINE MINIMIZER BRACKET: DX 2.11212e-06 6.6912e-08 DU -0.00127743 0.000766706 DUDX -919.754 -119.98 -94.6428 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 2001.9874 4908.2062 5276.7709 1433.5264 -36.9211 3340.9953 0.0000 344740.8824 0.0000 361665.4476 0.0000 361665.4476 361665.4476 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 120492 TO 120.492 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 2013.2748 4914.3460 5325.4527 1425.7322 -36.9720 3342.3091 0.0000 344700.6812 0.0000 361684.8240 0.0000 361684.8240 361684.8240 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000545315 DU 0 19.3764 DUDX -120492 -120492 189715 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 2003.8902 4908.6458 5281.8572 1429.4273 -36.9409 3340.5592 0.0000 344725.3046 0.0000 361652.7435 0.0000 361652.7435 361652.7435 0.0000 LINE MINIMIZER BRACKET: DX 0.000210563 0.000334751 DU -12.7042 32.0805 DUDX -120492 221.743 189715 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 2003.5614 4908.4925 5280.5679 1429.7754 -36.9389 3340.5494 0.0000 344726.8588 0.0000 361652.8664 0.0000 361652.8664 361652.8664 0.0000 LINE MINIMIZER BRACKET: DX 2.10563e-05 0.000334751 DU -0.122932 32.0805 DUDX -11950.2 221.743 189715 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 2003.8559 4908.6294 5281.7204 1429.4615 -36.9407 3340.5577 0.0000 344725.4597 0.0000 361652.7439 0.0000 361652.7439 361652.7439 0.0000 LINE MINIMIZER BRACKET: DX 2.10563e-06 0.000334751 DU -0.000450038 32.0805 DUDX -996.199 221.743 189715 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 2003.8814 4908.6416 5281.8222 1429.4360 -36.9408 3340.5588 0.0000 344725.3441 0.0000 361652.7434 0.0000 361652.7434 361652.7434 0.0000 LINE MINIMIZER BRACKET: DX 1.56954e-06 5.36094e-07 DU -0.000574721 0.000124683 DUDX -996.199 -88.3595 221.743 LINE MINIMIZER REDUCING GRADIENT FROM 161169 TO 161.169 PRESSURE: 1660 0 0 0 0 0 0 0 0 0 GPRESSURE: 1660 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1660 2020.1372 4907.6241 5303.4447 1429.9205 -36.9839 3350.8787 0.0000 344681.3583 0.0000 361656.3795 0.0000 361656.3795 361656.3795 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000421845 DU 0 3.63617 DUDX -161169 -161169 173591 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 2008.5294 4906.0762 5281.7241 1428.7736 -36.9614 3344.3219 0.0000 344704.4037 0.0000 361636.8674 0.0000 361636.8674 361636.8674 0.0000 LINE MINIMIZER BRACKET: DX 0.000200215 0.00022163 DU -15.8759 19.5121 DUDX -161169 1346.15 173591 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 2007.8153 4906.1637 5280.8672 1428.7667 -36.9593 3343.8537 0.0000 344706.4924 0.0000 361636.9997 0.0000 361636.9997 361636.9997 0.0000 LINE MINIMIZER BRACKET: DX 2.00215e-05 0.00022163 DU -0.132264 19.5121 DUDX -14578.5 1346.15 173591 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 2008.4555 4906.0833 5281.6300 1428.7722 -36.9612 3344.2741 0.0000 344704.6113 0.0000 361636.8651 0.0000 361636.8651 361636.8651 0.0000 LINE MINIMIZER BRACKET: DX 1.80193e-05 2.00215e-06 DU -0.13453 0.00226594 DUDX -14578.5 -243.255 1346.15 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 2008.4628 4906.0825 5281.6393 1428.7723 -36.9612 3344.2789 0.0000 344704.5915 0.0000 361636.8662 0.0000 361636.8662 361636.8662 0.0000 LINE MINIMIZER BRACKET: DX 1.80193e-05 2.00215e-07 DU -0.13453 0.00104148 DUDX -14578.5 -243.255 -84.2811 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 2008.4555 4906.0833 5281.6300 1428.7722 -36.9612 3344.2741 0.0000 344704.6113 0.0000 361636.8651 0.0000 361636.8651 361636.8651 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 119731 TO 119.731 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 2023.0825 4927.1739 5289.5018 1435.8978 -37.0154 3349.3275 0.0000 344656.9741 0.0000 361644.9422 0.0000 361644.9422 361644.9422 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00059262 DU 0 8.07706 DUDX -119731 -119731 147362 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 2011.5600 4913.1566 5273.7362 1430.7841 -36.9856 3345.5004 0.0000 344683.1531 0.0000 361620.9048 0.0000 361620.9048 361620.9048 0.0000 LINE MINIMIZER BRACKET: DX 0.000266027 0.000326593 DU -15.9604 24.0374 DUDX -119731 -130.093 147362 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 2012.3282 4914.2942 5274.0483 1431.1644 -36.9886 3345.7677 0.0000 344680.5271 0.0000 361621.1413 0.0000 361621.1413 361621.1413 0.0000 LINE MINIMIZER BRACKET: DX 0.000266027 3.26593e-05 DU -15.9604 0.236502 DUDX -119731 -130.093 14603.6 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 2011.6330 4913.2677 5273.7548 1430.8208 -36.9859 3345.5260 0.0000 344682.8901 0.0000 361620.9064 0.0000 361620.9064 361620.9064 0.0000 LINE MINIMIZER BRACKET: DX 0.000266027 3.26593e-06 DU -15.9604 0.00164139 DUDX -119731 -130.093 1342.91 PRESSURE: 1670 0 0 0 0 0 0 0 0 0 GPRESSURE: 1670 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1670 2011.5675 4913.1680 5273.7380 1430.7878 -36.9857 3345.5030 0.0000 344683.1262 0.0000 361620.9048 0.0000 361620.9048 361620.9048 0.0000 LINE MINIMIZER BRACKET: DX 0.000266027 3.35777e-07 DU -15.9604 5.80867e-05 DUDX -119731 -130.093 21.3443 LINE MINIMIZER REDUCING GRADIENT FROM 106554 TO 106.554 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 2015.8128 4930.5926 5308.8089 1444.1589 -37.0347 3354.3988 0.0000 344632.0368 0.0000 361648.7741 0.0000 361648.7741 361648.7741 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000677693 DU 0 27.8693 DUDX -106554 -106554 188858 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 2009.9549 4917.1382 5271.2835 1434.2971 -37.0036 3347.5320 0.0000 344664.6220 0.0000 361607.8241 0.0000 361607.8241 361607.8241 0.0000 LINE MINIMIZER BRACKET: DX 0.000244488 0.000433205 DU -13.0807 40.95 DUDX -106554 -227.086 188858 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 2010.0372 4918.1146 5272.6238 1435.0738 -37.0067 3348.0306 0.0000 344661.3516 0.0000 361608.2247 0.0000 361608.2247 361608.2247 0.0000 LINE MINIMIZER BRACKET: DX 0.000244488 4.33205e-05 DU -13.0807 0.400618 DUDX -106554 -227.086 18738.6 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 2009.9581 4917.2321 5271.3934 1434.3727 -37.0039 3347.5800 0.0000 344664.2946 0.0000 361607.8270 0.0000 361607.8270 361607.8270 0.0000 LINE MINIMIZER BRACKET: DX 0.000244488 4.33205e-06 DU -13.0807 0.0028557 DUDX -106554 -227.086 1668.09 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 2009.9552 4917.1502 5271.2973 1434.3068 -37.0036 3347.5382 0.0000 344664.5799 0.0000 361607.8239 0.0000 361607.8239 361607.8239 0.0000 LINE MINIMIZER BRACKET: DX 5.54981e-07 3.77707e-06 DU -0.00026134 0.00311704 DUDX -227.086 15.6888 1668.09 LINE MINIMIZER REDUCING GRADIENT FROM 124854 TO 124.854 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 2016.7009 4923.8284 5305.0156 1444.7969 -37.0140 3369.8851 0.0000 344612.6444 0.0000 361635.8574 0.0000 361635.8574 361635.8574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000562085 DU 0 28.0336 DUDX -124854 -124854 214389 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 2008.5794 4917.3173 5269.5673 1437.0867 -37.0075 3354.2904 0.0000 344645.9564 0.0000 361595.7900 0.0000 361595.7900 361595.7900 0.0000 LINE MINIMIZER BRACKET: DX 0.000200822 0.000361263 DU -12.0339 40.0675 DUDX -124854 3565.52 214389 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 2008.5277 4917.1905 5269.0038 1436.7588 -37.0071 3353.5543 0.0000 344647.8157 0.0000 361595.8437 0.0000 361595.8437 361595.8437 0.0000 LINE MINIMIZER BRACKET: DX 2.00822e-05 0.000361263 DU -0.0537608 40.0675 DUDX -8884.1 3565.52 214389 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 2008.5603 4917.2786 5269.3902 1436.9919 -37.0074 3354.0788 0.0000 344646.4873 0.0000 361595.7798 0.0000 361595.7798 361595.7798 0.0000 LINE MINIMIZER BRACKET: DX 1.43471e-05 5.7351e-06 DU -0.0639357 0.0101749 DUDX -8884.1 18.9231 3565.52 LINE MINIMIZER REDUCING GRADIENT FROM 131984 TO 131.984 PRESSURE: 1680 0 0 0 0 0 0 0 0 0 GPRESSURE: 1680 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1680 2017.5189 4935.1684 5307.0108 1433.1358 -37.0307 3363.8226 0.0000 344594.4884 0.0000 361614.1141 0.0000 361614.1141 361614.1141 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000522449 DU 0 18.3343 DUDX -131984 -131984 201938 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 2008.5329 4922.0329 5271.5274 1434.2907 -37.0169 3356.9125 0.0000 344625.8762 0.0000 361582.1557 0.0000 361582.1557 361582.1557 0.0000 LINE MINIMIZER BRACKET: DX 0.000206357 0.000316093 DU -13.624 31.9584 DUDX -131984 11.1922 201938 LINE MINIMIZER REDUCING GRADIENT FROM 107675 TO 107.675 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 2021.6276 4929.9282 5308.8564 1434.1142 -37.0321 3368.6193 0.0000 344571.5416 0.0000 361597.6552 0.0000 361597.6552 361597.6552 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000634809 DU 0 15.4995 DUDX -107675 -107675 156319 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 2010.6872 4922.9569 5274.0861 1433.1334 -37.0233 3360.7182 0.0000 344603.6599 0.0000 361568.2183 0.0000 361568.2183 361568.2183 0.0000 LINE MINIMIZER BRACKET: DX 0.000258735 0.000376074 DU -13.9374 29.4369 DUDX -107675 3.66266 156319 LINE MINIMIZER REDUCING GRADIENT FROM 125911 TO 125.911 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 2028.6285 4936.3394 5298.5498 1438.6488 -37.0456 3379.1251 0.0000 344547.2623 0.0000 361591.5082 0.0000 361591.5082 361591.5082 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000544566 DU 0 23.2899 DUDX -125911 -125911 208085 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 2014.3589 4925.8090 5269.2875 1434.1935 -37.0319 3366.3822 0.0000 344582.5416 0.0000 361555.5409 0.0000 361555.5409 361555.5409 0.0000 LINE MINIMIZER BRACKET: DX 0.000203247 0.000341319 DU -12.6774 35.9673 DUDX -125911 947.57 208085 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 2013.8298 4925.4092 5269.0066 1434.0334 -37.0311 3365.7522 0.0000 344584.6491 0.0000 361555.6491 0.0000 361555.6491 361555.6491 0.0000 LINE MINIMIZER BRACKET: DX 2.03247e-05 0.000341319 DU -0.1082 35.9673 DUDX -11669.5 947.57 208085 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 2014.3044 4925.7679 5269.2519 1434.1770 -37.0318 3366.3186 0.0000 344582.7521 0.0000 361555.5400 0.0000 361555.5400 361555.5400 0.0000 LINE MINIMIZER BRACKET: DX 1.82922e-05 2.03247e-06 DU -0.109166 0.000966056 DUDX -11669.5 -313.17 947.57 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 2014.3152 4925.7760 5269.2588 1434.1803 -37.0319 3366.3312 0.0000 344582.7103 0.0000 361555.5400 0.0000 361555.5400 361555.5400 0.0000 LINE MINIMIZER BRACKET: DX 1.82922e-05 4.03629e-07 DU -0.109166 8.11549e-06 DUDX -11669.5 -313.17 -62.7873 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 2014.3044 4925.7679 5269.2519 1434.1770 -37.0318 3366.3186 0.0000 344582.7521 0.0000 361555.5400 0.0000 361555.5400 361555.5400 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 134691 TO 134.691 PRESSURE: 1690 0 0 0 0 0 0 0 0 0 GPRESSURE: 1690 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1690 2027.4958 4953.7286 5307.5942 1432.1474 -37.0994 3372.7298 0.0000 344524.6497 0.0000 361581.2460 0.0000 361581.2460 361581.2460 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000516269 DU 0 25.7061 DUDX -134691 -134691 236965 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 2015.9685 4933.7214 5268.7733 1432.1993 -37.0569 3367.5978 0.0000 344561.4668 0.0000 361542.6702 0.0000 361542.6702 361542.6702 0.0000 LINE MINIMIZER BRACKET: DX 0.000188464 0.000327805 DU -12.8697 38.5758 DUDX -134691 -1230.61 236965 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 2016.6280 4935.3700 5270.3616 1431.9996 -37.0612 3367.9451 0.0000 344557.7740 0.0000 361543.0171 0.0000 361543.0171 361543.0171 0.0000 LINE MINIMIZER BRACKET: DX 0.000188464 3.27805e-05 DU -12.8697 0.34681 DUDX -134691 -1230.61 22368.1 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 2016.0295 4933.8827 5268.9096 1432.1774 -37.0573 3367.6309 0.0000 344561.0977 0.0000 361542.6704 0.0000 361542.6704 361542.6704 0.0000 LINE MINIMIZER BRACKET: DX 0.000188464 3.27805e-06 DU -12.8697 0.000178716 DUDX -134691 -1230.61 1124.42 LINE MINIMIZER REDUCING GRADIENT FROM 112675 TO 112.675 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 2024.7536 4951.6915 5297.3946 1435.7088 -37.1334 3382.7408 0.0000 344498.6766 0.0000 361553.8326 0.0000 361553.8326 361553.8326 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000625094 DU 0 11.1621 DUDX -112675 -112675 147715 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 2016.4925 4939.0108 5269.3428 1432.5645 -37.0905 3373.1151 0.0000 344534.0703 0.0000 361527.5053 0.0000 361527.5053 361527.5053 0.0000 LINE MINIMIZER BRACKET: DX 0.00026979 0.000355303 DU -15.1652 26.3273 DUDX -112675 189.226 147715 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 2016.2199 4938.3234 5268.4851 1432.4481 -37.0873 3372.4959 0.0000 344536.7676 0.0000 361527.6526 0.0000 361527.6526 361527.6526 0.0000 LINE MINIMIZER BRACKET: DX 2.6979e-05 0.000355303 DU -0.147287 26.3273 DUDX -11076.1 189.226 147715 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 2016.4629 4938.9403 5269.2489 1432.5521 -37.0902 3373.0524 0.0000 344534.3404 0.0000 361527.5068 0.0000 361527.5068 361527.5068 0.0000 LINE MINIMIZER BRACKET: DX 2.6979e-06 0.000355303 DU -0.00148658 26.3273 DUDX -937.019 189.226 147715 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 2016.4887 4939.0018 5269.3307 1432.5629 -37.0905 3373.1071 0.0000 344534.1052 0.0000 361527.5057 0.0000 361527.5057 361527.5057 0.0000 LINE MINIMIZER BRACKET: DX 3.44829e-07 0.000355303 DU -0.000473503 26.3273 DUDX 45.2805 189.226 147715 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 2016.4925 4939.0108 5269.3428 1432.5645 -37.0905 3373.1151 0.0000 344534.0703 0.0000 361527.5053 0.0000 361527.5053 361527.5053 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 125869 TO 125.869 PRESSURE: 1700 0 0 0 0 0 0 0 0 0 GPRESSURE: 1700 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1700 2019.7807 4958.8696 5305.9996 1445.4072 -37.1106 3391.8911 0.0000 344467.4646 0.0000 361552.3022 0.0000 361552.3022 361552.3022 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000581599 DU 0 24.797 DUDX -125869 -125869 209378 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 2014.6177 4943.8657 5268.1898 1436.2442 -37.0985 3379.0036 0.0000 344509.1011 0.0000 361513.9236 0.0000 361513.9236 361513.9236 0.0000 LINE MINIMIZER BRACKET: DX 0.00021722 0.000364379 DU -13.5817 38.3786 DUDX -125869 580.062 209378 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 2014.6388 4943.2429 5267.4998 1435.8162 -37.0977 3378.3546 0.0000 344511.5930 0.0000 361514.0475 0.0000 361514.0475 361514.0475 0.0000 LINE MINIMIZER BRACKET: DX 2.1722e-05 0.000364379 DU -0.123881 38.3786 DUDX -11999.9 580.062 209378 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 2014.6181 4943.8020 5268.1128 1436.2008 -37.0984 3378.9381 0.0000 344509.3502 0.0000 361513.9237 0.0000 361513.9237 361513.9237 0.0000 LINE MINIMIZER BRACKET: DX 2.1722e-06 0.000364379 DU -5.5037e-05 38.3786 DUDX -677.259 580.062 209378 LINE MINIMIZER REDUCING GRADIENT FROM 142060 TO 142.06 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 2016.2526 4971.7809 5327.5619 1446.5698 -37.1035 3390.3767 0.0000 344439.1899 0.0000 361554.6283 0.0000 361554.6283 361554.6283 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000538507 DU 0 40.7046 DUDX -142060 -142060 301076 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 2011.5661 4950.3800 5270.1932 1438.3538 -37.1006 3381.3409 0.0000 344486.3540 0.0000 361501.0876 0.0000 361501.0876 361501.0876 0.0000 LINE MINIMIZER BRACKET: DX 0.000175744 0.000362764 DU -12.8361 53.5407 DUDX -142060 -3020.87 301076 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 2011.3690 4952.0471 5272.6346 1438.9434 -37.1010 3381.9993 0.0000 344481.6195 0.0000 361501.5119 0.0000 361501.5119 361501.5119 0.0000 LINE MINIMIZER BRACKET: DX 0.000175744 3.62764e-05 DU -12.8361 0.424327 DUDX -142060 -3020.87 26439.9 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 2011.5391 4950.5462 5270.4114 1438.4120 -37.1006 3381.4059 0.0000 344485.8678 0.0000 361501.0818 0.0000 361501.0818 361501.0818 0.0000 LINE MINIMIZER BRACKET: DX 3.72288e-06 3.25535e-05 DU -0.00578717 0.430114 DUDX -3020.87 -9.72537 26439.9 LINE MINIMIZER REDUCING GRADIENT FROM 116234 TO 116.234 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 2023.3252 4981.4536 5307.2400 1452.3682 -37.1218 3402.9810 0.0000 344409.8760 0.0000 361540.1222 0.0000 361540.1222 361540.1222 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000692185 DU 0 39.0405 DUDX -116234 -116234 229013 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 2011.2428 4958.0870 5265.9760 1441.7386 -37.1084 3387.4147 0.0000 344460.1652 0.0000 361487.5159 0.0000 361487.5159 361487.5159 0.0000 LINE MINIMIZER BRACKET: DX 0.000233021 0.000459165 DU -13.5658 52.6063 DUDX -116234 -89.3423 229013 LINE MINIMIZER REDUCING GRADIENT FROM 115544 TO 115.544 PRESSURE: 1710 0 0 0 0 0 0 0 0 0 GPRESSURE: 1710 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1710 2030.2581 4986.2997 5321.0990 1444.9717 -37.1038 3410.2830 0.0000 344377.5047 0.0000 361533.3124 0.0000 361533.3124 361533.3124 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000743674 DU 0 45.7965 DUDX -115544 -115544 242274 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 2012.4637 4964.0024 5266.1502 1441.3059 -37.1076 3393.4284 0.0000 344433.0601 0.0000 361473.3031 0.0000 361473.3031 361473.3031 0.0000 LINE MINIMIZER BRACKET: DX 0.00024256 0.000501115 DU -14.2128 60.0093 DUDX -115544 -1154.53 242274 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 2013.3158 4965.6230 5268.2979 1441.3935 -37.1074 3394.8450 0.0000 344427.4772 0.0000 361473.8450 0.0000 361473.8450 361473.8450 0.0000 LINE MINIMIZER BRACKET: DX 0.00024256 5.01115e-05 DU -14.2128 0.541882 DUDX -115544 -1154.53 22812.1 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 2012.5397 4964.1584 5266.3320 1441.3119 -37.1076 3393.5673 0.0000 344432.5022 0.0000 361473.3040 0.0000 361473.3040 361473.3040 0.0000 LINE MINIMIZER BRACKET: DX 0.00024256 5.01115e-06 DU -14.2128 0.000836779 DUDX -115544 -1154.53 1237.92 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 2012.4967 4964.0704 5266.2288 1441.3085 -37.1076 3393.4890 0.0000 344432.8154 0.0000 361473.3011 0.0000 361473.3011 361473.3011 0.0000 LINE MINIMIZER BRACKET: DX 2.18897e-06 2.82217e-06 DU -0.00205889 0.00289567 DUDX -1154.53 -109.591 1237.92 LINE MINIMIZER REDUCING GRADIENT FROM 129955 TO 129.955 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 2029.9117 4968.9022 5356.2839 1441.7343 -37.0802 3421.0671 0.0000 344351.3602 0.0000 361532.1791 0.0000 361532.1791 361532.1791 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000637749 DU 0 58.8781 DUDX -129955 -129955 316932 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 2014.1305 4962.8737 5272.1101 1440.0105 -37.1004 3400.1453 0.0000 344408.8720 0.0000 361461.0418 0.0000 361461.0418 361461.0418 0.0000 LINE MINIMIZER BRACKET: DX 0.000186431 0.000451317 DU -12.2593 71.1374 DUDX -129955 -1269.98 316932 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 2014.9565 4962.9082 5276.0341 1439.8706 -37.0985 3401.9310 0.0000 344403.0919 0.0000 361461.6939 0.0000 361461.6939 361461.6939 0.0000 LINE MINIMIZER BRACKET: DX 0.000186431 4.51317e-05 DU -12.2593 0.652072 DUDX -129955 -1269.98 30198.5 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 2014.2056 4962.8714 5272.4583 1439.9934 -37.1002 3400.3208 0.0000 344408.2937 0.0000 361461.0431 0.0000 361461.0431 361461.0431 0.0000 LINE MINIMIZER BRACKET: DX 0.000186431 4.51317e-06 DU -12.2593 0.00128252 DUDX -129955 -1269.98 1868.55 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 2014.1610 4962.8726 5272.2512 1440.0035 -37.1003 3400.2169 0.0000 344408.6354 0.0000 361461.0403 0.0000 361461.0403 361461.0403 0.0000 LINE MINIMIZER BRACKET: DX 1.84397e-06 2.6692e-06 DU -0.00149491 0.00277743 DUDX -1269.98 12.1204 1868.55 LINE MINIMIZER REDUCING GRADIENT FROM 159161 TO 159.161 PRESSURE: 1720 0 0 0 0 0 0 0 0 0 GPRESSURE: 1720 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1720 2034.4965 4968.9950 5312.7199 1448.5760 -37.1104 3436.7288 0.0000 344328.0597 0.0000 361492.4654 0.0000 361492.4654 361492.4654 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000505274 DU 0 31.4252 DUDX -159161 -159161 281846 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 2017.5410 4962.3359 5270.5390 1441.8166 -37.1047 3411.9843 0.0000 344379.5333 0.0000 361446.6452 0.0000 361446.6452 361446.6452 0.0000 LINE MINIMIZER BRACKET: DX 0.000181653 0.000323621 DU -14.3951 45.8203 DUDX -159161 524.107 281846 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 2017.0043 4962.2514 5269.8820 1441.5709 -37.1043 3410.7394 0.0000 344382.4365 0.0000 361446.7801 0.0000 361446.7801 361446.7801 0.0000 LINE MINIMIZER BRACKET: DX 1.81653e-05 0.000323621 DU -0.134883 45.8203 DUDX -15402.1 524.107 281846 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 2017.4853 4962.3260 5270.4650 1441.7914 -37.1047 3411.8591 0.0000 344379.8227 0.0000 361446.6449 0.0000 361446.6449 361446.6449 0.0000 LINE MINIMIZER BRACKET: DX 1.63488e-05 1.81653e-06 DU -0.135219 0.000335553 DUDX -15402.1 -1067.99 524.107 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 2017.5090 4962.3302 5270.4963 1441.8021 -37.1047 3411.9124 0.0000 344379.6994 0.0000 361446.6448 0.0000 361446.6448 361446.6448 0.0000 LINE MINIMIZER BRACKET: DX 7.74336e-07 1.0422e-06 DU -0.000104614 0.000440166 DUDX -1067.99 -389.306 524.107 LINE MINIMIZER REDUCING GRADIENT FROM 133167 TO 133.167 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 2031.3640 4983.9950 5310.1894 1445.5862 -37.1673 3439.7086 0.0000 344300.1500 0.0000 361473.8258 0.0000 361473.8258 361473.8258 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000585315 DU 0 27.1811 DUDX -133167 -133167 226946 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 2018.7789 4967.8223 5269.6134 1441.9500 -37.1286 3421.0162 0.0000 344350.0799 0.0000 361432.1321 0.0000 361432.1321 361432.1321 0.0000 LINE MINIMIZER BRACKET: DX 0.000216989 0.000368326 DU -14.5127 41.6938 DUDX -133167 -386.503 226946 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 2019.4460 4969.0515 5271.2794 1442.1222 -37.1326 3422.7014 0.0000 344345.0678 0.0000 361432.5357 0.0000 361432.5357 361432.5357 0.0000 LINE MINIMIZER BRACKET: DX 0.000216989 3.68326e-05 DU -14.5127 0.403677 DUDX -133167 -386.503 22270 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 2018.8397 4967.9413 5269.7562 1441.9653 -37.1290 3421.1829 0.0000 344349.5792 0.0000 361432.1356 0.0000 361432.1356 361432.1356 0.0000 LINE MINIMIZER BRACKET: DX 0.000216989 3.68326e-06 DU -14.5127 0.00351248 DUDX -133167 -386.503 1877.79 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 2018.7876 4967.8394 5269.6336 1441.9522 -37.1287 3421.0402 0.0000 344350.0088 0.0000 361432.1331 0.0000 361432.1331 361432.1331 0.0000 LINE MINIMIZER BRACKET: DX 0.000216989 5.31137e-07 DU -14.5127 0.00103791 DUDX -133167 -386.503 -60.0035 PRESSURE: 1730 0 0 0 0 0 0 0 0 0 GPRESSURE: 1730 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1730 2018.7789 4967.8223 5269.6134 1441.9500 -37.1286 3421.0162 0.0000 344350.0799 0.0000 361432.1321 0.0000 361432.1321 361432.1321 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 144967 TO 144.967 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 2031.4920 4973.5552 5338.3979 1451.4447 -37.1443 3457.4151 0.0000 344270.0513 0.0000 361485.2119 0.0000 361485.2119 361485.2119 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000522031 DU 0 53.0799 DUDX -144967 -144967 330804 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 2019.0804 4967.4108 5272.0458 1443.2216 -37.1339 3430.5667 0.0000 344326.4522 0.0000 361421.6438 0.0000 361421.6438 361421.6438 0.0000 LINE MINIMIZER BRACKET: DX 0.000153412 0.000368619 DU -10.4882 63.5681 DUDX -144967 5997.35 330804 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 2018.9208 4967.3749 5271.0847 1443.0358 -37.1334 3429.5693 0.0000 344328.8109 0.0000 361421.6631 0.0000 361421.6631 361421.6631 0.0000 LINE MINIMIZER BRACKET: DX 1.53412e-05 0.000368619 DU -0.0192376 63.5681 DUDX -8531.66 5997.35 330804 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 2019.0109 4967.3939 5271.6298 1443.1432 -37.1337 3430.1531 0.0000 344327.4271 0.0000 361421.6243 0.0000 361421.6243 361421.6243 0.0000 LINE MINIMIZER BRACKET: DX 8.99711e-06 6.34413e-06 DU -0.0387448 0.0195072 DUDX -8531.66 -0.875492 5997.35 LINE MINIMIZER REDUCING GRADIENT FROM 123739 TO 123.739 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 2026.3177 4976.0537 5317.7980 1452.6828 -37.1280 3460.4804 0.0000 344247.6927 0.0000 361443.8974 0.0000 361443.8974 361443.8974 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000589413 DU 0 22.2731 DUDX -123739 -123739 197155 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 2018.3034 4968.4157 5274.9900 1445.6390 -37.1322 3440.7622 0.0000 344296.7756 0.0000 361407.7538 0.0000 361407.7538 361407.7538 0.0000 LINE MINIMIZER BRACKET: DX 0.000225761 0.000363652 DU -13.8705 36.1436 DUDX -123739 640.767 197155 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 2018.1785 4968.1855 5273.8429 1445.3243 -37.1323 3439.6455 0.0000 344299.8347 0.0000 361407.8790 0.0000 361407.8790 361407.8790 0.0000 LINE MINIMIZER BRACKET: DX 2.25761e-05 0.000363652 DU -0.125172 36.1436 DUDX -11735.3 640.767 197155 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 2018.2889 4968.3914 5274.8673 1445.6069 -37.1322 3440.6500 0.0000 344297.0813 0.0000 361407.7536 0.0000 361407.7536 361407.7536 0.0000 LINE MINIMIZER BRACKET: DX 2.03185e-05 2.25761e-06 DU -0.125367 0.000194914 DUDX -11735.3 -596.108 640.767 LINE MINIMIZER REDUCING GRADIENT FROM 128169 TO 128.169 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 2023.4173 4986.9209 5309.4531 1449.4003 -37.1211 3469.1314 0.0000 344217.0135 0.0000 361418.2154 0.0000 361418.2154 361418.2154 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000553572 DU 0 10.4618 DUDX -128169 -128169 166675 PRESSURE: 1740 0 0 0 0 0 0 0 0 0 GPRESSURE: 1740 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1740 2017.1677 4974.2343 5277.4922 1446.3345 -37.1280 3452.0281 0.0000 344262.0861 0.0000 361392.2149 0.0000 361392.2149 361392.2149 0.0000 LINE MINIMIZER BRACKET: DX 0.000241218 0.000312354 DU -15.5388 26.0005 DUDX -128169 -332.774 166675 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 2017.4012 4975.2428 5279.2310 1446.5333 -37.1274 3453.6176 0.0000 344257.5673 0.0000 361392.4659 0.0000 361392.4659 361392.4659 0.0000 LINE MINIMIZER BRACKET: DX 0.000241218 3.12354e-05 DU -15.5388 0.251038 DUDX -128169 -332.774 16351.7 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 2017.1871 4974.3326 5277.6516 1446.3533 -37.1280 3452.1859 0.0000 344261.6343 0.0000 361392.2167 0.0000 361392.2167 361392.2167 0.0000 LINE MINIMIZER BRACKET: DX 0.000241218 3.12354e-06 DU -15.5388 0.00188735 DUDX -128169 -332.774 1334.57 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 2017.1711 4974.2517 5277.5203 1446.3378 -37.1280 3452.0561 0.0000 344262.0061 0.0000 361392.2151 0.0000 361392.2151 361392.2151 0.0000 LINE MINIMIZER BRACKET: DX 0.000241218 5.54656e-07 DU -15.5388 0.000230821 DUDX -128169 -332.774 -36.7215 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 2017.1677 4974.2343 5277.4922 1446.3345 -37.1280 3452.0281 0.0000 344262.0861 0.0000 361392.2149 0.0000 361392.2149 361392.2149 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 183627 TO 183.627 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 2027.3950 4984.7733 5316.8211 1455.0408 -37.1139 3494.0387 0.0000 344180.3904 0.0000 361421.3454 0.0000 361421.3454 361421.3454 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000377097 DU 0 29.1305 DUDX -183627 -183627 328117 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 2018.0773 4976.0617 5275.9796 1448.2932 -37.1236 3465.8107 0.0000 344233.2392 0.0000 361380.3381 0.0000 361380.3381 361380.3381 0.0000 LINE MINIMIZER BRACKET: DX 0.000132716 0.000244381 DU -11.8768 41.0073 DUDX -183627 3413.85 328117 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 2017.8548 4975.7876 5275.3501 1448.0426 -37.1241 3464.3842 0.0000 344236.1197 0.0000 361380.4148 0.0000 361380.4148 361380.4148 0.0000 LINE MINIMIZER BRACKET: DX 1.32716e-05 0.000244381 DU -0.0767484 41.0073 DUDX -14950 3413.85 328117 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 2018.0338 4976.0093 5275.8499 1448.2457 -37.1237 3465.5451 0.0000 344233.7737 0.0000 361380.3339 0.0000 361380.3339 361380.3339 0.0000 LINE MINIMIZER BRACKET: DX 1.08084e-05 2.46323e-06 DU -0.0809083 0.00415986 DUDX -14950 11.5847 3413.85 LINE MINIMIZER REDUCING GRADIENT FROM 142242 TO 142.242 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 2023.6900 4988.6822 5303.0613 1449.5975 -37.1479 3500.1797 0.0000 344150.6425 0.0000 361378.7054 0.0000 361378.7054 361378.7054 0.0000 PRESSURE: 1750 0 0 0 0 0 0 0 0 0 GPRESSURE: 1750 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1750 2052.0758 5016.7828 5406.4278 1457.7184 -37.1676 3541.8756 0.0000 344068.3220 0.0000 361506.0348 0.0000 361506.0348 361506.0348 0.0000 LINE MINIMIZER BRACKET: DX 0.000472321 0.000472321 DU -1.62848 127.329 DUDX -142242 134345 403689 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 2018.1323 4980.5854 5280.0054 1448.0876 -37.1367 3482.4297 0.0000 344191.0695 0.0000 361363.1732 0.0000 361363.1732 361363.1732 0.0000 LINE MINIMIZER BRACKET: DX 0.00024207 0.000230251 DU -17.1607 15.5322 DUDX -142242 268.458 134345 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 2017.8586 4979.9465 5278.6557 1448.0227 -37.1354 3480.6597 0.0000 344195.3310 0.0000 361363.3387 0.0000 361363.3387 361363.3387 0.0000 LINE MINIMIZER BRACKET: DX 2.4207e-05 0.000230251 DU -0.165539 15.5322 DUDX -13926.3 268.458 134345 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 2018.1023 4980.5197 5279.8612 1448.0803 -37.1365 3482.2518 0.0000 344191.4955 0.0000 361363.1742 0.0000 361363.1742 361363.1742 0.0000 LINE MINIMIZER BRACKET: DX 2.4207e-06 0.000230251 DU -0.00102999 15.5322 DUDX -1150.29 268.458 134345 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 2018.1265 4980.5727 5279.9774 1448.0862 -37.1366 3482.3953 0.0000 344191.1520 0.0000 361363.1733 0.0000 361363.1733 361363.1733 0.0000 LINE MINIMIZER BRACKET: DX 4.68229e-07 0.000230251 DU -9.46714e-05 15.5322 DUDX -5.95864 268.458 134345 LINE MINIMIZER REDUCING GRADIENT FROM 140825 TO 140.825 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 2029.6264 4998.2528 5313.2217 1444.9397 -37.1383 3512.5499 0.0000 344107.0069 0.0000 361368.4592 0.0000 361368.4592 361368.4592 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000464871 DU 0 5.28587 DUDX -140825 -140825 165294 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 2020.8909 4987.1319 5283.5890 1445.8019 -37.1380 3495.4879 0.0000 344152.1334 0.0000 361347.8971 0.0000 361347.8971 361347.8971 0.0000 LINE MINIMIZER BRACKET: DX 0.00021507 0.000249801 DU -15.2762 20.5621 DUDX -140825 -590.638 165294 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 2021.4960 4988.0748 5285.3115 1445.6289 -37.1380 3497.1040 0.0000 344147.6113 0.0000 361348.0884 0.0000 361348.0884 361348.0884 0.0000 LINE MINIMIZER BRACKET: DX 0.00021507 2.49801e-05 DU -15.2762 0.191304 DUDX -140825 -590.638 15926.9 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 2020.9487 4987.2245 5283.7489 1445.7838 -37.1380 3495.6486 0.0000 344151.6808 0.0000 361347.8974 0.0000 361347.8974 361347.8974 0.0000 LINE MINIMIZER BRACKET: DX 0.00021507 2.49801e-06 DU -15.2762 0.000255745 DUDX -140825 -590.638 1059.26 LINE MINIMIZER REDUCING GRADIENT FROM 186705 TO 186.705 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 2039.0816 4994.9308 5312.1037 1451.4128 -37.1069 3531.8787 0.0000 344066.7129 0.0000 361359.0136 0.0000 361359.0136 361359.0136 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000341824 DU 0 11.1163 DUDX -186705 -186705 241088 PRESSURE: 1760 0 0 0 0 0 0 0 0 0 GPRESSURE: 1760 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1760 2026.4273 4988.8847 5283.6894 1447.2765 -37.1253 3510.1399 0.0000 344115.4142 0.0000 361334.7068 0.0000 361334.7068 361334.7068 0.0000 LINE MINIMIZER BRACKET: DX 0.000145558 0.000196265 DU -13.1906 24.3069 DUDX -186705 3363.4 241088 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 2025.7311 4988.6111 5282.8466 1447.0652 -37.1266 3508.6292 0.0000 344119.0356 0.0000 361334.7923 0.0000 361334.7923 361334.7923 0.0000 LINE MINIMIZER BRACKET: DX 1.45558e-05 0.000196265 DU -0.0855121 24.3069 DUDX -15081.4 3363.4 241088 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 2026.2981 4988.8331 5283.5224 1447.2370 -37.1255 3509.8638 0.0000 344116.0738 0.0000 361334.7028 0.0000 361334.7028 361334.7028 0.0000 LINE MINIMIZER BRACKET: DX 1.19061e-05 2.64972e-06 DU -0.0894392 0.00392713 DUDX -15081.4 14.8025 3363.4 LINE MINIMIZER REDUCING GRADIENT FROM 172736 TO 172.736 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 2041.1117 4999.8641 5301.2927 1453.5023 -37.1072 3535.2930 0.0000 344031.3472 0.0000 361325.3038 0.0000 361325.3038 361325.3038 0.0000 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 2075.0352 5023.7293 5379.6170 1465.2532 -37.0858 3566.5379 0.0000 343947.2757 0.0000 361420.3625 0.0000 361420.3625 361420.3625 0.0000 LINE MINIMIZER BRACKET: DX 0.000365695 0.000365695 DU -9.39899 95.0587 DUDX -172736 119492 398286 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 2032.7380 4993.7792 5286.3085 1450.2519 -37.1151 3524.1406 0.0000 344066.1314 0.0000 361316.2345 0.0000 361316.2345 361316.2345 0.0000 LINE MINIMIZER BRACKET: DX 0.000215214 0.00015048 DU -18.4683 9.06928 DUDX -172736 618.492 119492 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 2031.8021 4993.0860 5285.0303 1449.8636 -37.1162 3522.6249 0.0000 344071.1160 0.0000 361316.4066 0.0000 361316.4066 361316.4066 0.0000 LINE MINIMIZER BRACKET: DX 2.15214e-05 0.00015048 DU -0.172014 9.06928 DUDX -16568.2 618.492 119492 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 2032.6415 4993.7079 5286.1708 1450.2122 -37.1152 3523.9881 0.0000 344066.6303 0.0000 361316.2356 0.0000 361316.2356 361316.2356 0.0000 LINE MINIMIZER BRACKET: DX 2.15214e-06 0.00015048 DU -0.00109598 9.06928 DUDX -1098.37 618.492 119492 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 2032.7115 4993.7596 5286.2705 1450.2410 -37.1152 3524.0988 0.0000 344066.2686 0.0000 361316.2349 0.0000 361316.2349 361316.2349 0.0000 LINE MINIMIZER BRACKET: DX 5.90153e-07 0.00015048 DU -0.000304165 9.06928 DUDX 147.737 618.492 119492 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 2032.7380 4993.7792 5286.3085 1450.2519 -37.1151 3524.1406 0.0000 344066.1314 0.0000 361316.2345 0.0000 361316.2345 361316.2345 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 162025 TO 162.025 PRESSURE: 1770 0 0 0 0 0 0 0 0 0 GPRESSURE: 1770 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1770 2040.5136 5018.2205 5312.3827 1452.3010 -37.0931 3547.4999 0.0000 343981.5169 0.0000 361315.3415 0.0000 361315.3415 361315.3415 0.0000 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 2065.9179 5054.9336 5415.2341 1459.8674 -37.0689 3576.7657 0.0000 343897.5253 0.0000 361433.1750 0.0000 361433.1750 361433.1750 0.0000 LINE MINIMIZER BRACKET: DX 0.000382159 0.000382159 DU -0.893082 117.834 DUDX -162025 155517 458097 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 2034.5123 5004.6603 5289.5575 1450.5911 -37.1042 3535.2720 0.0000 344023.1208 0.0000 361300.6098 0.0000 361300.6098 361300.6098 0.0000 LINE MINIMIZER BRACKET: DX 0.000193908 0.00018825 DU -15.6247 14.7317 DUDX -162025 472.24 155517 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 2034.1345 5003.4317 5288.2971 1450.4919 -37.1053 3534.0925 0.0000 344027.4153 0.0000 361300.7575 0.0000 361300.7575 361300.7575 0.0000 LINE MINIMIZER BRACKET: DX 1.93908e-05 0.00018825 DU -0.147719 14.7317 DUDX -15665 472.24 155517 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 2034.4725 5004.5361 5289.4222 1450.5805 -37.1043 3535.1534 0.0000 344023.5503 0.0000 361300.6106 0.0000 361300.6106 361300.6106 0.0000 LINE MINIMIZER BRACKET: DX 1.93908e-06 0.00018825 DU -0.000815629 14.7317 DUDX -1140.21 472.24 155517 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 2034.5017 5004.6274 5289.5215 1450.5883 -37.1042 3535.2406 0.0000 344023.2345 0.0000 361300.6098 0.0000 361300.6098 361300.6098 0.0000 LINE MINIMIZER BRACKET: DX 1.42629e-06 5.12793e-07 DU -0.000860875 4.5246e-05 DUDX -1140.21 45.8551 472.24 LINE MINIMIZER REDUCING GRADIENT FROM 177285 TO 177.285 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 2040.0768 5026.0359 5316.5413 1455.5137 -37.0628 3568.7965 0.0000 343938.1707 0.0000 361308.0721 0.0000 361308.0721 361308.0721 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000345624 DU 0 7.46234 DUDX -177285 -177285 211867 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 2034.7979 5012.6631 5290.4817 1451.8916 -37.0860 3549.3156 0.0000 343985.2477 0.0000 361287.3116 0.0000 361287.3116 361287.3116 0.0000 LINE MINIMIZER BRACKET: DX 0.000154051 0.000191573 DU -13.2981 20.7605 DUDX -177285 2617.71 211867 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 2034.6095 5011.7510 5289.5513 1451.6953 -37.0878 3547.8453 0.0000 343989.0409 0.0000 361287.4054 0.0000 361287.4054 361287.4054 0.0000 LINE MINIMIZER BRACKET: DX 1.54051e-05 0.000191573 DU -0.0937373 20.7605 DUDX -14844.2 2617.71 211867 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 2034.7673 5012.5244 5290.3303 1451.8612 -37.0863 3549.0936 0.0000 343985.8183 0.0000 361287.3088 0.0000 361287.3088 361287.3088 0.0000 LINE MINIMIZER BRACKET: DX 1.30881e-05 2.31691e-06 DU -0.0965909 0.00285362 DUDX -14844.2 -1.61722 2617.71 LINE MINIMIZER REDUCING GRADIENT FROM 153900 TO 153.9 PRESSURE: 1780 0 0 0 0 0 0 0 0 0 GPRESSURE: 1780 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1780 2038.4183 5036.2501 5306.0622 1453.4919 -37.0729 3577.6664 0.0000 343901.5189 0.0000 361276.3350 0.0000 361276.3350 361276.3350 0.0000 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 2060.9367 5071.1212 5377.0983 1460.3462 -37.0572 3611.7851 0.0000 343817.7642 0.0000 361361.9945 0.0000 361361.9945 361361.9945 0.0000 LINE MINIMIZER BRACKET: DX 0.000391559 0.000391559 DU -10.9738 85.6596 DUDX -153900 97042.7 338810 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 2034.7581 5025.7271 5293.1810 1452.2361 -37.0784 3565.9386 0.0000 343934.1601 0.0000 361268.9227 0.0000 361268.9227 361268.9227 0.0000 LINE MINIMIZER BRACKET: DX 0.00023965 0.000151908 DU -18.3861 7.41228 DUDX -153900 325.96 97042.7 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 2034.4400 5024.2198 5291.9279 1452.1100 -37.0792 3564.1634 0.0000 343939.3173 0.0000 361269.0993 0.0000 361269.0993 361269.0993 0.0000 LINE MINIMIZER BRACKET: DX 2.3965e-05 0.000151908 DU -0.176662 7.41228 DUDX -15040.4 325.96 97042.7 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 2034.7231 5025.5745 5293.0460 1452.2226 -37.0784 3565.7601 0.0000 343934.6767 0.0000 361268.9247 0.0000 361268.9247 361268.9247 0.0000 LINE MINIMIZER BRACKET: DX 2.3965e-06 0.000151908 DU -0.00205538 7.41228 DUDX -1209.64 325.96 97042.7 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 2034.7533 5025.7061 5293.1623 1452.2342 -37.0784 3565.9140 0.0000 343934.2320 0.0000 361268.9235 0.0000 361268.9235 361268.9235 0.0000 LINE MINIMIZER BRACKET: DX 3.2999e-07 0.000151908 DU -0.000786563 7.41228 DUDX 114.528 325.96 97042.7 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 2034.7581 5025.7271 5293.1810 1452.2361 -37.0784 3565.9386 0.0000 343934.1601 0.0000 361268.9227 0.0000 361268.9227 361268.9227 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 166570 TO 166.57 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 2041.3542 5055.9588 5318.2854 1450.5010 -37.0838 3587.1102 0.0000 343851.9286 0.0000 361268.0543 0.0000 361268.0543 361268.0543 0.0000 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 2065.0613 5096.0019 5425.3943 1454.1244 -37.0873 3613.9721 0.0000 343770.2079 0.0000 361387.6746 0.0000 361387.6746 361387.6746 0.0000 LINE MINIMIZER BRACKET: DX 0.000351418 0.000351418 DU -0.868335 119.62 DUDX -166570 166512 512349 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 2035.9672 5039.8326 5296.0701 1450.6967 -37.0814 3575.9853 0.0000 343892.3822 0.0000 361253.8528 0.0000 361253.8528 361253.8528 0.0000 LINE MINIMIZER BRACKET: DX 0.000178278 0.00017314 DU -15.0699 14.2016 DUDX -166570 -1289.41 166512 PRESSURE: 1790 0 0 0 0 0 0 0 0 0 GPRESSURE: 1790 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1790 2036.3192 5041.3379 5297.4101 1450.6191 -37.0816 3577.0366 0.0000 343888.3308 0.0000 361253.9720 0.0000 361253.9720 361253.9720 0.0000 LINE MINIMIZER BRACKET: DX 0.000178278 1.7314e-05 DU -15.0699 0.119259 DUDX -166570 -1289.41 15164.3 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 2036.0005 5039.9821 5296.1955 1450.6884 -37.0814 3576.0898 0.0000 343891.9772 0.0000 361253.8520 0.0000 361253.8520 361253.8520 0.0000 LINE MINIMIZER BRACKET: DX 1.7314e-06 1.55826e-05 DU -0.000746487 0.120006 DUDX -1289.41 352.587 15164.3 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 2035.9930 5039.9484 5296.1671 1450.6902 -37.0814 3576.0663 0.0000 343892.0680 0.0000 361253.8517 0.0000 361253.8517 361253.8517 0.0000 LINE MINIMIZER BRACKET: DX 1.34194e-06 3.89462e-07 DU -0.00110126 0.000354775 DUDX -1289.41 -16.8257 352.587 LINE MINIMIZER REDUCING GRADIENT FROM 177818 TO 177.818 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 2045.3602 5059.8357 5314.8042 1454.3254 -37.0734 3602.0307 0.0000 343811.0912 0.0000 361250.3738 0.0000 361250.3738 361250.3738 0.0000 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 2070.2389 5089.9287 5401.0685 1463.9088 -37.0635 3633.5240 0.0000 343730.5930 0.0000 361352.1983 0.0000 361352.1983 361352.1983 0.0000 LINE MINIMIZER BRACKET: DX 0.000322167 0.000322167 DU -3.47791 101.825 DUDX -177818 154179 477233 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 2039.0680 5049.2754 5297.4376 1451.8829 -37.0774 3589.2293 0.0000 343848.8705 0.0000 361238.6864 0.0000 361238.6864 361238.6864 0.0000 LINE MINIMIZER BRACKET: DX 0.000171625 0.000150543 DU -15.1652 11.6873 DUDX -177818 590.097 154179 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 2038.5641 5048.2128 5296.4124 1451.6873 -37.0778 3587.8451 0.0000 343853.1847 0.0000 361238.8285 0.0000 361238.8285 361238.8285 0.0000 LINE MINIMIZER BRACKET: DX 1.71625e-05 0.000150543 DU -0.142066 11.6873 DUDX -17108.8 590.097 154179 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 2039.0156 5049.1679 5297.3262 1451.8626 -37.0774 3589.0902 0.0000 343849.3023 0.0000 361238.6874 0.0000 361238.6874 361238.6874 0.0000 LINE MINIMIZER BRACKET: DX 1.71625e-06 0.000150543 DU -0.000972094 11.6873 DUDX -1177.93 590.097 154179 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 2039.0546 5049.2480 5297.4090 1451.8777 -37.0774 3589.1938 0.0000 343848.9808 0.0000 361238.6866 0.0000 361238.6866 361238.6866 0.0000 LINE MINIMIZER BRACKET: DX 4.3785e-07 0.000150543 DU -0.000121731 11.6873 DUDX 139.076 590.097 154179 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 2039.0680 5049.2754 5297.4376 1451.8829 -37.0774 3589.2293 0.0000 343848.8705 0.0000 361238.6864 0.0000 361238.6864 361238.6864 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 156700 TO 156.7 PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1800 2049.1383 5064.6557 5314.3104 1455.5684 -37.0876 3611.7401 0.0000 343770.1727 0.0000 361228.4980 0.0000 361228.4980 361228.4980 0.0000 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 2073.4390 5090.3323 5385.0205 1464.3113 -37.0954 3639.2897 0.0000 343691.8961 0.0000 361307.1935 0.0000 361307.1935 361307.1935 0.0000 LINE MINIMIZER BRACKET: DX 0.000355356 0.000355356 DU -10.1885 78.6955 DUDX -156700 98266.2 342719 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 2043.5690 5057.4863 5301.1541 1453.5378 -37.0839 3602.4456 0.0000 343800.5843 0.0000 361221.6931 0.0000 361221.6931 361221.6931 0.0000 LINE MINIMIZER BRACKET: DX 0.00021781 0.000137546 DU -16.9933 6.80484 DUDX -156700 409.002 98266.2 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 2042.8811 5056.4920 5299.8306 1453.2861 -37.0833 3601.0418 0.0000 343805.4060 0.0000 361221.8543 0.0000 361221.8543 361221.8543 0.0000 LINE MINIMIZER BRACKET: DX 2.1781e-05 0.000137546 DU -0.161186 6.80484 DUDX -15219.8 409.002 98266.2 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 2043.4978 5057.3851 5301.0123 1453.5118 -37.0839 3602.3044 0.0000 343801.0659 0.0000 361221.6934 0.0000 361221.6934 361221.6934 0.0000 LINE MINIMIZER BRACKET: DX 2.1781e-06 0.000137546 DU -0.000299542 6.80484 DUDX -1152.59 409.002 98266.2 LINE MINIMIZER REDUCING GRADIENT FROM 165559 TO 165.559 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 2051.7745 5081.8749 5323.8932 1453.1201 -37.1123 3619.5306 0.0000 343724.8351 0.0000 361217.9160 0.0000 361217.9160 361217.9160 0.0000 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 2073.0502 5115.3655 5423.2686 1457.5693 -37.1383 3642.6091 0.0000 343649.0154 0.0000 361323.7399 0.0000 361323.7399 361323.7399 0.0000 LINE MINIMIZER BRACKET: DX 0.000332569 0.000332569 DU -3.7774 105.824 DUDX -165559 149178 486793 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 2046.3114 5069.3661 5304.3262 1452.7152 -37.0994 3610.8091 0.0000 343760.2037 0.0000 361206.6321 0.0000 361206.6321 361206.6321 0.0000 LINE MINIMIZER BRACKET: DX 0.000178049 0.000154519 DU -15.0614 11.284 DUDX -165559 -1788.87 149178 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 2046.7315 5070.5291 5305.5612 1452.7092 -37.1007 3611.6249 0.0000 343756.6628 0.0000 361206.7180 0.0000 361206.7180 361206.7180 0.0000 LINE MINIMIZER BRACKET: DX 0.000178049 1.54519e-05 DU -15.0614 0.0859201 DUDX -165559 -1788.87 12944.6 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 2046.3610 5069.5065 5304.4681 1452.7139 -37.0996 3610.9077 0.0000 343759.7733 0.0000 361206.6309 0.0000 361206.6309 361206.6309 0.0000 LINE MINIMIZER BRACKET: DX 1.88054e-06 1.35714e-05 DU -0.00114132 0.0870615 DUDX -1788.87 -0.194281 12944.6 LINE MINIMIZER REDUCING GRADIENT FROM 184403 TO 184.403 PRESSURE: 1810 0 0 0 0 0 0 0 0 0 GPRESSURE: 1810 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1810 2053.4311 5090.0564 5316.8166 1457.6741 -37.1025 3632.1810 0.0000 343684.7612 0.0000 361197.8179 0.0000 361197.8179 361197.8179 0.0000 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 2074.2405 5120.0698 5385.2844 1467.7144 -37.1029 3658.3772 0.0000 343610.1296 0.0000 361278.7129 0.0000 361278.7129 361278.7129 0.0000 LINE MINIMIZER BRACKET: DX 0.000291019 0.000291019 DU -8.81303 80.895 DUDX -184403 124041 431834 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 2048.9575 5080.6613 5305.0578 1455.0706 -37.1016 3623.0556 0.0000 343714.8613 0.0000 361190.5623 0.0000 361190.5623 361190.5623 0.0000 LINE MINIMIZER BRACKET: DX 0.000174063 0.000116956 DU -16.0686 7.25556 DUDX -184403 -37.1059 124041 LINE MINIMIZER REDUCING GRADIENT FROM 142692 TO 142.692 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 2053.4446 5095.5625 5319.1490 1462.4239 -37.0843 3644.0003 0.0000 343641.5956 0.0000 361179.0916 0.0000 361179.0916 361179.0916 0.0000 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 2070.9140 5119.2953 5383.0984 1474.2573 -37.0643 3669.5206 0.0000 343568.6861 0.0000 361248.7075 0.0000 361248.7075 361248.7075 0.0000 LINE MINIMIZER BRACKET: DX 0.000367697 0.000367697 DU -11.4708 69.6159 DUDX -142692 79838.2 297925 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 2050.3502 5089.1902 5308.2277 1459.2656 -37.0908 3635.9588 0.0000 343667.8962 0.0000 361173.7978 0.0000 361173.7978 361173.7978 0.0000 LINE MINIMIZER BRACKET: DX 0.000235502 0.000132194 DU -16.7645 5.29376 DUDX -142692 174.238 79838.2 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 2049.9739 5088.1747 5306.9678 1458.7636 -37.0920 3634.5872 0.0000 343672.5858 0.0000 361173.9610 0.0000 361173.9610 361173.9610 0.0000 LINE MINIMIZER BRACKET: DX 2.35502e-05 0.000132194 DU -0.163149 5.29376 DUDX -14069.4 174.238 79838.2 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 2050.3102 5089.0871 5308.0923 1459.2145 -37.0909 3635.8208 0.0000 343668.3647 0.0000 361173.7987 0.0000 361173.7987 361173.7987 0.0000 LINE MINIMIZER BRACKET: DX 2.35502e-06 0.000132194 DU -0.000888414 5.29376 DUDX -1249.54 174.238 79838.2 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 2050.3438 5089.1739 5308.2062 1459.2575 -37.0909 3635.9370 0.0000 343667.9702 0.0000 361173.7978 0.0000 361173.7978 361173.7978 0.0000 LINE MINIMIZER BRACKET: DX 1.98299e-06 3.72029e-07 DU -0.000913295 2.48813e-05 DUDX -1249.54 -50.6737 174.238 LINE MINIMIZER REDUCING GRADIENT FROM 181579 TO 181.579 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 2054.0172 5111.1003 5331.5895 1457.5910 -37.0761 3653.7395 0.0000 343596.4434 0.0000 361167.4047 0.0000 361167.4047 361167.4047 0.0000 PRESSURE: 1820 0 0 0 0 0 0 0 0 0 GPRESSURE: 1820 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1820 2068.9455 5140.7684 5421.5304 1460.0303 -37.0586 3676.8727 0.0000 343525.2644 0.0000 361256.3530 0.0000 361256.3530 361256.3530 0.0000 LINE MINIMIZER BRACKET: DX 0.000284013 0.000284013 DU -6.39309 88.9483 DUDX -181579 142098 482816 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 2051.0544 5100.6818 5313.6964 1457.8168 -37.0828 3645.4162 0.0000 343627.2761 0.0000 361158.8589 0.0000 361158.8589 361158.8589 0.0000 LINE MINIMIZER BRACKET: DX 0.000161426 0.000122587 DU -14.9388 8.54574 DUDX -181579 -1672.39 142098 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 2051.2565 5101.6586 5314.9371 1457.7601 -37.0822 3646.2045 0.0000 343624.1897 0.0000 361158.9244 0.0000 361158.9244 361158.9244 0.0000 LINE MINIMIZER BRACKET: DX 0.000161426 1.22587e-05 DU -14.9388 0.0654772 DUDX -181579 -1672.39 12436.6 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 2051.0774 5100.7975 5313.8381 1457.8097 -37.0827 3645.5097 0.0000 343626.9072 0.0000 361158.8567 0.0000 361158.8567 361158.8567 0.0000 LINE MINIMIZER BRACKET: DX 1.46153e-06 1.07972e-05 DU -0.00221282 0.06769 DUDX -1672.39 6.48195 12436.6 LINE MINIMIZER REDUCING GRADIENT FROM 184383 TO 184.383 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 2054.0264 5119.0623 5330.0558 1456.0803 -37.0542 3667.1994 0.0000 343556.1812 0.0000 361145.5512 0.0000 361145.5512 361145.5512 0.0000 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 2067.7555 5145.5800 5392.9068 1458.4809 -37.0229 3693.2955 0.0000 343485.7867 0.0000 361206.7824 0.0000 361206.7824 361206.7824 0.0000 LINE MINIMIZER BRACKET: DX 0.000274913 0.000274913 DU -13.3055 61.2312 DUDX -184383 87531.2 357943 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 2051.9018 5112.2816 5319.6957 1456.1857 -37.0637 3659.7509 0.0000 343578.9178 0.0000 361141.6699 0.0000 361141.6699 361141.6699 0.0000 LINE MINIMIZER BRACKET: DX 0.000186399 8.85139e-05 DU -17.1868 3.88132 DUDX -184383 104.137 87531.2 LINE MINIMIZER REDUCING GRADIENT FROM 162230 TO 162.23 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 2055.8016 5124.5795 5332.8150 1458.6064 -37.0485 3682.8871 0.0000 343509.1337 0.0000 361126.7748 0.0000 361126.7748 361126.7748 0.0000 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 2071.3047 5144.9856 5386.9679 1465.1115 -37.0311 3710.3392 0.0000 343439.6650 0.0000 361181.3428 0.0000 361181.3428 361181.3428 0.0000 LINE MINIMIZER BRACKET: DX 0.000306497 0.000306497 DU -14.8951 54.5681 DUDX -162230 65073.4 290262 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 2053.5020 5120.2334 5324.8233 1457.4962 -37.0531 3675.8395 0.0000 343529.0765 0.0000 361123.9176 0.0000 361123.9176 361123.9176 0.0000 LINE MINIMIZER BRACKET: DX 0.000218767 8.773e-05 DU -17.7523 2.85714 DUDX -162230 18.9147 65073.4 LINE MINIMIZER REDUCING GRADIENT FROM 176140 TO 176.14 PRESSURE: 1830 0 0 0 0 0 0 0 0 0 GPRESSURE: 1830 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1830 2059.3159 5133.8972 5339.6422 1460.7278 -37.0544 3698.5968 0.0000 343460.6237 0.0000 361115.7492 0.0000 361115.7492 361115.7492 0.0000 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 2075.8503 5154.1815 5414.6667 1467.5566 -37.0534 3726.0489 0.0000 343392.4859 0.0000 361193.7365 0.0000 361193.7365 361193.7365 0.0000 LINE MINIMIZER BRACKET: DX 0.00027784 0.00027784 DU -8.16843 77.9873 DUDX -176140 122322 438572 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 2055.6881 5127.5862 5326.7513 1459.0011 -37.0541 3688.8773 0.0000 343488.1806 0.0000 361109.0305 0.0000 361109.0305 361109.0305 0.0000 LINE MINIMIZER BRACKET: DX 0.000165839 0.000112001 DU -14.8872 6.71874 DUDX -176140 -1612.84 122322 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 2055.9727 5128.1687 5327.6074 1459.1477 -37.0542 3689.8156 0.0000 343485.4230 0.0000 361109.0810 0.0000 361109.0810 361109.0810 0.0000 LINE MINIMIZER BRACKET: DX 0.000165839 1.12001e-05 DU -14.8872 0.0505763 DUDX -176140 -1612.84 10567.1 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 2055.7246 5127.6622 5326.8585 1459.0200 -37.0542 3689.0004 0.0000 343487.8179 0.0000 361109.0295 0.0000 361109.0295 361109.0295 0.0000 LINE MINIMIZER BRACKET: DX 1.47375e-06 9.72634e-06 DU -0.000976704 0.051553 DUDX -1612.84 -13.0237 10567.1 LINE MINIMIZER REDUCING GRADIENT FROM 182288 TO 182.288 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 2063.0992 5133.1905 5329.8490 1468.6146 -37.0413 3717.1142 0.0000 343419.9531 0.0000 361094.7794 0.0000 361094.7794 361094.7794 0.0000 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 2080.3905 5145.7821 5375.2418 1482.1447 -37.0259 3749.4324 0.0000 343352.3911 0.0000 361148.3567 0.0000 361148.3567 361148.3567 0.0000 LINE MINIMIZER BRACKET: DX 0.000264629 0.000264629 DU -14.2501 53.5773 DUDX -182288 74586 330202 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 2059.9382 5130.8594 5324.5721 1465.4246 -37.0453 3708.5345 0.0000 343439.6265 0.0000 361091.9100 0.0000 361091.9100 361091.9100 0.0000 LINE MINIMIZER BRACKET: DX 0.00018779 7.68388e-05 DU -17.1194 2.86933 DUDX -182288 29.0434 74586 LINE MINIMIZER REDUCING GRADIENT FROM 160707 TO 160.707 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 2066.7790 5133.3577 5335.1592 1469.5187 -37.0420 3732.3983 0.0000 343372.7087 0.0000 361072.8795 0.0000 361072.8795 361072.8795 0.0000 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 2082.9668 5142.6758 5379.0184 1476.5217 -37.0363 3760.2443 0.0000 343306.0732 0.0000 361110.4639 0.0000 361110.4639 361110.4639 0.0000 LINE MINIMIZER BRACKET: DX 0.000295796 0.000295796 DU -19.0305 37.5843 DUDX -160707 31707.3 222104 PRESSURE: 1840 0 0 0 0 0 0 0 0 0 GPRESSURE: 1840 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1840 2065.0066 5132.4764 5331.0911 1468.6420 -37.0427 3728.1952 0.0000 343383.7349 0.0000 361072.1035 0.0000 361072.1035 361072.1035 0.0000 LINE MINIMIZER BRACKET: DX 0.00024697 4.88261e-05 DU -19.8065 0.776048 DUDX -160707 89.2574 31707.3 LINE MINIMIZER REDUCING GRADIENT FROM 207795 TO 207.795 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 2071.7325 5145.2290 5348.5812 1466.2098 -37.0445 3747.4779 0.0000 343317.9605 0.0000 361060.1464 0.0000 361060.1464 361060.1464 0.0000 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 2087.1762 5164.0235 5417.0208 1466.9340 -37.0441 3771.3035 0.0000 343252.4541 0.0000 361121.8681 0.0000 361121.8681 361121.8681 0.0000 LINE MINIMIZER BRACKET: DX 0.000226667 0.000226667 DU -11.9571 61.7217 DUDX -207795 106456 438789 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 2068.5180 5140.2902 5337.2758 1466.6769 -37.0442 3740.5450 0.0000 343339.9214 0.0000 361056.1831 0.0000 361056.1831 361056.1831 0.0000 LINE MINIMIZER BRACKET: DX 0.000150885 7.57818e-05 DU -15.9204 3.96334 DUDX -207795 -1390.56 106456 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 2068.7957 5140.7536 5338.1535 1466.6144 -37.0442 3741.2159 0.0000 343337.7240 0.0000 361056.2130 0.0000 361056.2130 361056.2130 0.0000 LINE MINIMIZER BRACKET: DX 0.000150885 7.57818e-06 DU -15.9204 0.0298816 DUDX -207795 -1390.56 9266.96 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 2068.5537 5140.3502 5337.3870 1466.6685 -37.0442 3740.6322 0.0000 343339.6351 0.0000 361056.1826 0.0000 361056.1826 361056.1826 0.0000 LINE MINIMIZER BRACKET: DX 9.87869e-07 6.59031e-06 DU -0.000545056 0.0304267 DUDX -1390.56 -2.88225 9266.96 LINE MINIMIZER REDUCING GRADIENT FROM 188019 TO 188.019 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 2073.6305 5152.3772 5344.1193 1469.7055 -37.0097 3761.4723 0.0000 343274.3495 0.0000 361038.6447 0.0000 361038.6447 361038.6447 0.0000 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 2087.3585 5170.8030 5386.9345 1475.5888 -36.9729 3786.5852 0.0000 343209.3453 0.0000 361079.6424 0.0000 361079.6424 361079.6424 0.0000 LINE MINIMIZER BRACKET: DX 0.000248745 0.000248745 DU -17.5379 40.9978 DUDX -188019 47191.4 282393 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 2071.9231 5149.4534 5339.8593 1468.8683 -37.0168 3756.9658 0.0000 343287.4161 0.0000 361037.4692 0.0000 361037.4692 361037.4692 0.0000 LINE MINIMIZER BRACKET: DX 0.000198877 4.98681e-05 DU -18.7133 1.17546 DUDX -188019 -38.3755 47191.4 LINE MINIMIZER REDUCING GRADIENT FROM 191569 TO 191.569 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 2077.3444 5160.7418 5350.4288 1470.9715 -36.9703 3776.5054 0.0000 343222.6121 0.0000 361021.6338 0.0000 361021.6338 361021.6338 0.0000 PRESSURE: 1850 0 0 0 0 0 0 0 0 0 GPRESSURE: 1850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1850 2090.9762 5178.0350 5399.0241 1475.9039 -36.9213 3800.6260 0.0000 343158.0860 0.0000 361065.7299 0.0000 361065.7299 361065.7299 0.0000 LINE MINIMIZER BRACKET: DX 0.000243094 0.000243094 DU -15.8354 44.0961 DUDX -191569 59889.7 300903 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 2075.3021 5157.4939 5344.3198 1470.2069 -36.9816 3771.4250 0.0000 343238.1069 0.0000 361019.8730 0.0000 361019.8730 361019.8730 0.0000 LINE MINIMIZER BRACKET: DX 0.000184873 5.8221e-05 DU -17.5962 1.76081 DUDX -191569 469.213 59889.7 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 2074.7518 5156.5344 5342.8441 1469.9983 -36.9852 3769.8656 0.0000 343243.0308 0.0000 361020.0398 0.0000 361020.0398 361020.0398 0.0000 LINE MINIMIZER BRACKET: DX 1.84873e-05 5.8221e-05 DU -0.166834 1.76081 DUDX -18518.4 469.213 59889.7 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 2075.2449 5157.3964 5344.1621 1470.1853 -36.9820 3771.2679 0.0000 343238.5999 0.0000 361019.8745 0.0000 361019.8745 361019.8745 0.0000 LINE MINIMIZER BRACKET: DX 1.84873e-06 5.8221e-05 DU -0.00156902 1.76081 DUDX -1427.05 469.213 59889.7 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 2075.2919 5157.4765 5344.2916 1470.2031 -36.9817 3771.3970 0.0000 343238.1951 0.0000 361019.8735 0.0000 361019.8735 361019.8735 0.0000 LINE MINIMIZER BRACKET: DX 3.291e-07 5.8221e-05 DU -0.000497167 1.76081 DUDX 131.692 469.213 59889.7 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 2075.3021 5157.4939 5344.3198 1470.2069 -36.9816 3771.4250 0.0000 343238.1069 0.0000 361019.8730 0.0000 361019.8730 361019.8730 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 207461 TO 207.461 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 2081.4380 5174.5902 5352.7555 1467.7357 -36.9495 3788.0442 0.0000 343173.7211 0.0000 361001.3352 0.0000 361001.3352 361001.3352 0.0000 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 2095.9902 5197.9068 5395.6857 1467.9805 -36.9150 3808.9110 0.0000 343109.6208 0.0000 361039.1802 0.0000 361039.1802 361039.1802 0.0000 LINE MINIMIZER BRACKET: DX 0.00022375 0.00022375 DU -18.5378 37.845 DUDX -207461 42505.7 296160 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 2079.8078 5171.2539 5348.9066 1467.9639 -36.9551 3784.9380 0.0000 343184.6180 0.0000 361000.5331 0.0000 361000.5331 361000.5331 0.0000 LINE MINIMIZER BRACKET: DX 0.000185815 3.79343e-05 DU -19.3399 0.802067 DUDX -207461 -182.018 42505.7 LINE MINIMIZER REDUCING GRADIENT FROM 191793 TO 191.793 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 2087.5533 5187.2836 5357.0637 1468.4125 -36.9239 3803.4703 0.0000 343120.1291 0.0000 360986.9886 0.0000 360986.9886 360986.9886 0.0000 PRESSURE: 1860 0 0 0 0 0 0 0 0 0 GPRESSURE: 1860 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1860 2103.9553 5209.7426 5407.0902 1472.2022 -36.8904 3826.3190 0.0000 343055.9450 0.0000 361038.3640 0.0000 361038.3640 361038.3640 0.0000 LINE MINIMIZER BRACKET: DX 0.000244085 0.000244085 DU -13.5445 51.3754 DUDX -191793 79083.5 340479 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 2084.3843 5181.9089 5350.1986 1467.9297 -36.9334 3797.5923 0.0000 343139.0483 0.0000 360984.1288 0.0000 360984.1288 360984.1288 0.0000 LINE MINIMIZER BRACKET: DX 0.000172366 7.17192e-05 DU -16.4043 2.85983 DUDX -191793 548.495 79083.5 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 2083.7337 5180.6997 5349.0952 1467.8570 -36.9356 3796.2341 0.0000 343143.5991 0.0000 360984.2832 0.0000 360984.2832 360984.2832 0.0000 LINE MINIMIZER BRACKET: DX 1.72366e-05 7.17192e-05 DU -0.154419 2.85983 DUDX -18451.2 548.495 79083.5 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 2084.3173 5181.7865 5350.0787 1467.9217 -36.9336 3797.4555 0.0000 343139.5029 0.0000 360984.1291 0.0000 360984.1291 360984.1291 0.0000 LINE MINIMIZER BRACKET: DX 1.72366e-06 7.17192e-05 DU -0.000295605 2.85983 DUDX -1349.28 548.495 79083.5 LINE MINIMIZER REDUCING GRADIENT FROM 208035 TO 208.035 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 2091.4364 5194.6538 5361.8419 1466.9860 -36.9195 3814.3901 0.0000 343074.7990 0.0000 360967.1877 0.0000 360967.1877 360967.1877 0.0000 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 2107.8644 5213.9328 5411.2693 1468.9203 -36.9030 3835.2689 0.0000 343010.4309 0.0000 361010.7837 0.0000 361010.7837 361010.7837 0.0000 LINE MINIMIZER BRACKET: DX 0.000229032 0.000229032 DU -16.9414 43.596 DUDX -208035 59215 320316 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 2089.0497 5191.2405 5355.9105 1466.9443 -36.9228 3810.2946 0.0000 343089.1560 0.0000 360965.6726 0.0000 360965.6726 360965.6726 0.0000 LINE MINIMIZER BRACKET: DX 0.000178117 5.09149e-05 DU -18.4564 1.51508 DUDX -208035 275.913 59215 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 2088.3233 5190.1210 5354.2789 1466.9633 -36.9240 3808.9072 0.0000 343094.1809 0.0000 360965.8507 0.0000 360965.8507 360965.8507 0.0000 LINE MINIMIZER BRACKET: DX 1.78117e-05 5.09149e-05 DU -0.178093 1.51508 DUDX -20411.8 275.913 59215 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 2088.9746 5191.1268 5355.7370 1466.9454 -36.9230 3810.1548 0.0000 343089.6578 0.0000 360965.6733 0.0000 360965.6733 360965.6733 0.0000 LINE MINIMIZER BRACKET: DX 1.78117e-06 5.09149e-05 DU -0.000693473 1.51508 DUDX -1791.29 275.913 59215 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 2089.0341 5191.2168 5355.8743 1466.9445 -36.9229 3810.2656 0.0000 343089.2592 0.0000 360965.6716 0.0000 360965.6716 360965.6716 0.0000 LINE MINIMIZER BRACKET: DX 1.4118e-06 3.69373e-07 DU -0.00172151 0.00102804 DUDX -1791.29 -152.752 275.913 LINE MINIMIZER REDUCING GRADIENT FROM 199412 TO 199.412 PRESSURE: 1870 0 0 0 0 0 0 0 0 0 GPRESSURE: 1870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1870 2096.2514 5203.3848 5362.4283 1469.5344 -36.9225 3829.9758 0.0000 343023.3764 0.0000 360948.0287 0.0000 360948.0287 360948.0287 0.0000 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 2114.2435 5222.4899 5406.0148 1474.8209 -36.9194 3853.6440 0.0000 342957.8460 0.0000 360992.1397 0.0000 360992.1397 360992.1397 0.0000 LINE MINIMIZER BRACKET: DX 0.00024284 0.00024284 DU -17.6429 44.111 DUDX -199412 54386.7 308756 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 2093.8003 5200.1971 5357.9053 1468.7533 -36.9228 3825.4336 0.0000 343037.4490 0.0000 360946.6158 0.0000 360946.6158 360946.6158 0.0000 LINE MINIMIZER BRACKET: DX 0.000190859 5.1981e-05 DU -19.0558 1.41291 DUDX -199412 -72.9115 54386.7 LINE MINIMIZER REDUCING GRADIENT FROM 201463 TO 201.463 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 2100.8380 5214.0719 5361.8229 1476.7390 -36.9033 3849.4159 0.0000 342969.3020 0.0000 360935.2863 0.0000 360935.2863 360935.2863 0.0000 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 2117.6251 5234.8904 5415.1473 1488.0365 -36.8804 3878.3429 0.0000 342901.5748 0.0000 360998.7366 0.0000 360998.7366 360998.7366 0.0000 LINE MINIMIZER BRACKET: DX 0.000249093 0.000249093 DU -11.3294 63.4502 DUDX -201463 107472 399303 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 2097.2571 5208.4130 5354.5787 1473.5438 -36.9105 3840.4451 0.0000 342993.1976 0.0000 360930.5247 0.0000 360930.5247 360930.5247 0.0000 LINE MINIMIZER BRACKET: DX 0.000161582 8.75111e-05 DU -16.091 4.76161 DUDX -201463 1001.76 107472 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 2096.7272 5207.4614 5353.9237 1472.9994 -36.9118 3838.8542 0.0000 342997.6150 0.0000 360930.6690 0.0000 360930.6690 360930.6690 0.0000 LINE MINIMIZER BRACKET: DX 1.61582e-05 8.75111e-05 DU -0.144276 4.76161 DUDX -18900.2 1001.76 107472 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 2097.2023 5208.3165 5354.5035 1473.4887 -36.9107 3840.2851 0.0000 342993.6388 0.0000 360930.5242 0.0000 360930.5242 360930.5242 0.0000 LINE MINIMIZER BRACKET: DX 1.45423e-05 1.61582e-06 DU -0.144795 0.000519418 DUDX -18900.2 -984.962 1001.76 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 2097.2229 5208.3529 5354.5316 1473.5094 -36.9106 3840.3454 0.0000 342993.4728 0.0000 360930.5243 0.0000 360930.5243 360930.5243 0.0000 LINE MINIMIZER BRACKET: DX 1.45423e-05 6.09114e-07 DU -0.144795 0.000108092 DUDX -18900.2 -984.962 -235.949 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 2097.2023 5208.3165 5354.5035 1473.4887 -36.9107 3840.2851 0.0000 342993.6388 0.0000 360930.5242 0.0000 360930.5242 360930.5242 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 203547 TO 203.547 PRESSURE: 1880 0 0 0 0 0 0 0 0 0 GPRESSURE: 1880 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1880 2100.4342 5229.0345 5368.5944 1473.3019 -36.8931 3857.1146 0.0000 342922.8558 0.0000 360914.4424 0.0000 360914.4424 360914.4424 0.0000 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 2114.2316 5258.1118 5428.3388 1476.7535 -36.8717 3878.6737 0.0000 342852.5471 0.0000 360971.7849 0.0000 360971.7849 360971.7849 0.0000 LINE MINIMIZER BRACKET: DX 0.000260303 0.000260303 DU -16.0818 57.3424 DUDX -203547 79845.6 359950 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 2098.4509 5222.3507 5359.9500 1472.9860 -36.8984 3851.9075 0.0000 342942.7627 0.0000 360911.5094 0.0000 360911.5094 360911.5094 0.0000 LINE MINIMIZER BRACKET: DX 0.000186927 7.33762e-05 DU -19.0148 2.93306 DUDX -203547 84.1485 79845.6 LINE MINIMIZER REDUCING GRADIENT FROM 218916 TO 218.916 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 2099.8441 5249.4167 5378.4435 1468.9219 -36.8979 3864.1659 0.0000 342871.5638 0.0000 360895.4580 0.0000 360895.4580 360895.4580 0.0000 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 2111.7542 5285.5701 5444.2039 1468.5436 -36.8936 3881.4742 0.0000 342800.8825 0.0000 360955.5348 0.0000 360955.5348 360955.5348 0.0000 LINE MINIMIZER BRACKET: DX 0.000243951 0.000243951 DU -16.0514 60.0768 DUDX -218916 88957.4 404147 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 2098.3662 5240.7093 5368.3516 1469.7148 -36.8985 3860.1417 0.0000 342891.9756 0.0000 360892.3607 0.0000 360892.3607 360892.3607 0.0000 LINE MINIMIZER BRACKET: DX 0.000173836 7.0115e-05 DU -19.1487 3.09735 DUDX -218916 -490.54 88957.4 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 2098.4749 5241.5463 5369.1858 1469.6218 -36.8984 3860.5256 0.0000 342889.9327 0.0000 360892.3887 0.0000 360892.3887 360892.3887 0.0000 LINE MINIMIZER BRACKET: DX 0.000173836 7.0115e-06 DU -19.1487 0.0280328 DUDX -218916 -490.54 8421.57 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 2098.3767 5240.7926 5368.4333 1469.7053 -36.8985 3860.1799 0.0000 342891.7718 0.0000 360892.3612 0.0000 360892.3612 360892.3612 0.0000 LINE MINIMIZER BRACKET: DX 0.000173836 7.0115e-07 DU -19.1487 0.000504519 DUDX -218916 -490.54 400.339 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 2098.3683 5240.7262 5368.3681 1469.7129 -36.8985 3860.1494 0.0000 342891.9344 0.0000 360892.3609 0.0000 360892.3609 360892.3609 0.0000 LINE MINIMIZER BRACKET: DX 0.000173836 1.42113e-07 DU -19.1487 0.000188222 DUDX -218916 -490.54 -309.98 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 2098.3662 5240.7093 5368.3516 1469.7148 -36.8985 3860.1417 0.0000 342891.9756 0.0000 360892.3607 0.0000 360892.3607 360892.3607 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 222193 TO 222.193 PRESSURE: 1890 0 0 0 0 0 0 0 0 0 GPRESSURE: 1890 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1890 2098.8417 5266.3464 5379.5073 1472.1729 -36.8925 3876.6261 0.0000 342821.3022 0.0000 360877.9041 0.0000 360877.9041 360877.9041 0.0000 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 2108.5230 5300.0575 5439.5684 1478.3076 -36.8828 3898.3818 0.0000 342751.1529 0.0000 360939.1084 0.0000 360939.1084 360939.1084 0.0000 LINE MINIMIZER BRACKET: DX 0.000238146 0.000238146 DU -14.4566 61.2043 DUDX -222193 99464.6 413369 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 2097.7126 5257.5252 5370.6958 1471.0128 -36.8947 3870.9624 0.0000 342843.1912 0.0000 360874.2052 0.0000 360874.2052 360874.2052 0.0000 LINE MINIMIZER BRACKET: DX 0.000164202 7.39438e-05 DU -18.1555 3.69889 DUDX -222193 440.975 99464.6 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 2097.5819 5255.6717 5369.3863 1470.8035 -36.8952 3869.7723 0.0000 342848.0592 0.0000 360874.3797 0.0000 360874.3797 360874.3797 0.0000 LINE MINIMIZER BRACKET: DX 1.64202e-05 7.39438e-05 DU -0.174492 3.69889 DUDX -21654.4 440.975 99464.6 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 2097.6975 5257.3381 5370.5542 1470.9910 -36.8948 3870.8423 0.0000 342843.6783 0.0000 360874.2067 0.0000 360874.2067 360874.2067 0.0000 LINE MINIMIZER BRACKET: DX 1.64202e-06 7.39438e-05 DU -0.00153281 3.69889 DUDX -1766.87 440.975 99464.6 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 2097.7101 5257.4952 5370.6730 1471.0093 -36.8947 3870.9431 0.0000 342843.2689 0.0000 360874.2048 0.0000 360874.2048 360874.2048 0.0000 LINE MINIMIZER BRACKET: DX 1.37861e-06 2.63408e-07 DU -0.00198412 0.000451316 DUDX -1766.87 86.8257 440.975 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 237301 TO 237.301 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 2098.6370 5258.4987 5738.2260 1482.4062 -36.9284 3859.4762 0.0000 342843.3166 0.0000 361243.6323 0.0000 361243.6323 361243.6323 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000680862 DU 0 369.428 DUDX -237301 -237301 1.28519e+06 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 2094.9471 5256.7798 5366.2577 1469.4511 -36.8998 3868.2745 0.0000 342843.2518 0.0000 360862.0623 0.0000 360862.0623 360862.0623 0.0000 LINE MINIMIZER BRACKET: DX 0.000103585 0.000577277 DU -12.1425 381.57 DUDX -237301 3340.32 1.28519e+06 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 2095.1763 5256.8374 5365.7053 1469.5536 -36.8992 3868.5264 0.0000 342843.2529 0.0000 360862.1527 0.0000 360862.1527 360862.1527 0.0000 LINE MINIMIZER BRACKET: DX 1.03585e-05 0.000577277 DU -0.0903676 381.57 DUDX -20838.5 3340.32 1.28519e+06 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 2094.9782 5256.7876 5366.1680 1469.4646 -36.8997 3868.3092 0.0000 342843.2521 0.0000 360862.0600 0.0000 360862.0600 360862.0600 0.0000 LINE MINIMIZER BRACKET: DX 8.92448e-06 1.434e-06 DU -0.0926641 0.00229654 DUDX -20838.5 -7.80965 3340.32 LINE MINIMIZER REDUCING GRADIENT FROM 107784 TO 107.784 PRESSURE: 1900 0 0 0 0 0 0 0 0 0 GPRESSURE: 1900 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1900 2254.5016 5277.7782 5757.4274 1528.0177 -36.9980 3857.4596 0.0000 342841.7914 0.0000 361479.9780 0.0000 361479.9780 361479.9780 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00204108 DU 0 617.918 DUDX -107784 -107784 707428 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 2091.4988 5251.1710 5361.6334 1472.4709 -36.9122 3864.7546 0.0000 342842.9830 0.0000 360847.5994 0.0000 360847.5994 360847.5994 0.0000 LINE MINIMIZER BRACKET: DX 0.000267944 0.00177313 DU -14.4606 632.379 DUDX -107784 -23.1132 707428 LINE MINIMIZER REDUCING GRADIENT FROM 124624 TO 124.624 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 2188.2822 5239.5515 5562.3287 1480.2644 -37.0052 3832.6934 0.0000 342843.1186 0.0000 361109.2337 0.0000 361109.2337 361109.2337 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121299 DU 0 261.634 DUDX -124624 -124624 548198 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 2093.7607 5243.4381 5362.4316 1471.3814 -36.9292 3857.0332 0.0000 342842.9340 0.0000 360834.0497 0.0000 360834.0497 360834.0497 0.0000 LINE MINIMIZER BRACKET: DX 0.000222097 0.000990889 DU -13.5497 275.184 DUDX -124624 2408.73 548198 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 2093.2235 5244.0987 5361.5973 1471.4396 -36.9275 3857.7676 0.0000 342842.9386 0.0000 360834.1377 0.0000 360834.1377 360834.1377 0.0000 LINE MINIMIZER BRACKET: DX 2.22097e-05 0.000990889 DU -0.0880766 275.184 DUDX -10233.6 2408.73 548198 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 2093.6539 5243.5610 5362.2612 1471.3915 -36.9289 3857.1713 0.0000 342842.9353 0.0000 360834.0453 0.0000 360834.0453 360834.0453 0.0000 LINE MINIMIZER BRACKET: DX 1.80134e-05 4.19623e-06 DU -0.0924572 0.00438056 DUDX -10233.6 21.4086 2408.73 LINE MINIMIZER REDUCING GRADIENT FROM 117515 TO 117.515 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 2133.0528 5235.8679 5476.0092 1470.9131 -36.9852 3828.0404 0.0000 342843.1572 0.0000 360950.0554 0.0000 360950.0554 360950.0554 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100152 DU 0 116.01 DUDX -117515 -117515 350831 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 2096.8275 5237.4071 5361.7890 1468.9314 -36.9431 3848.1973 0.0000 342842.9367 0.0000 360819.1460 0.0000 360819.1460 360819.1460 0.0000 LINE MINIMIZER BRACKET: DX 0.000252183 0.000749335 DU -14.8993 130.909 DUDX -117515 -315.458 350831 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 2098.6453 5236.1276 5365.4190 1468.5008 -36.9473 3845.7464 0.0000 342842.9446 0.0000 360820.4364 0.0000 360820.4364 360820.4364 0.0000 LINE MINIMIZER BRACKET: DX 0.000252183 7.49335e-05 DU -14.8993 1.2905 DUDX -117515 -315.458 34745.5 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 2096.9913 5237.2678 5362.0739 1468.8821 -36.9435 3847.9478 0.0000 342842.9376 0.0000 360819.1570 0.0000 360819.1570 360819.1570 0.0000 LINE MINIMIZER BRACKET: DX 0.000252183 7.49335e-06 DU -14.8993 0.0110398 DUDX -117515 -315.458 3190.14 PRESSURE: 1910 0 0 0 0 0 0 0 0 0 GPRESSURE: 1910 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1910 2096.8437 5237.3930 5361.8167 1468.9264 -36.9431 3848.1723 0.0000 342842.9364 0.0000 360819.1455 0.0000 360819.1455 360819.1455 0.0000 LINE MINIMIZER BRACKET: DX 7.49335e-07 6.74401e-06 DU -0.000408228 0.011448 DUDX -315.458 35.0759 3190.14 LINE MINIMIZER REDUCING GRADIENT FROM 127284 TO 127.284 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 2107.3246 5218.9471 5405.7833 1473.3850 -37.0173 3825.7970 0.0000 342843.2728 0.0000 360837.4925 0.0000 360837.4925 360837.4925 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000811171 DU 0 18.347 DUDX -127284 -127284 172333 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 2096.0960 5225.2755 5363.7736 1469.1114 -36.9745 3836.9337 0.0000 342843.0101 0.0000 360797.2257 0.0000 360797.2257 360797.2257 0.0000 LINE MINIMIZER BRACKET: DX 0.000344389 0.000466782 DU -21.9199 40.2668 DUDX -127284 26.3632 172333 LINE MINIMIZER REDUCING GRADIENT FROM 165866 TO 165.866 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 2100.2513 5210.7561 5381.1229 1476.3581 -37.0351 3823.3180 0.0000 342843.4714 0.0000 360798.2427 0.0000 360798.2427 360798.2427 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000602846 DU 0 1.01698 DUDX -165866 -165866 167385 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 2093.7816 5214.4822 5358.2384 1471.4778 -37.0045 3828.4789 0.0000 342843.1665 0.0000 360772.6208 0.0000 360772.6208 360772.6208 0.0000 LINE MINIMIZER BRACKET: DX 0.000298388 0.000304458 DU -24.6049 25.6219 DUDX -165866 476.151 167385 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 2093.6280 5215.2437 5357.5336 1471.1333 -37.0015 3829.1712 0.0000 342843.1442 0.0000 360772.8525 0.0000 360772.8525 360772.8525 0.0000 LINE MINIMIZER BRACKET: DX 2.98388e-05 0.000304458 DU -0.231772 25.6219 DUDX -16030.8 476.151 167385 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 2093.7624 5214.5551 5358.1555 1471.4422 -37.0042 3828.5466 0.0000 342843.1647 0.0000 360772.6223 0.0000 360772.6223 360772.6223 0.0000 LINE MINIMIZER BRACKET: DX 2.98388e-06 0.000304458 DU -0.00152635 25.6219 DUDX -1173.31 476.151 167385 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 2093.7769 5214.4997 5358.2182 1471.4692 -37.0044 3828.4952 0.0000 342843.1657 0.0000 360772.6203 0.0000 360772.6203 360772.6203 0.0000 LINE MINIMIZER BRACKET: DX 2.26464e-06 7.19247e-07 DU -0.001963 0.00043665 DUDX -1173.31 78.5849 476.151 LINE MINIMIZER REDUCING GRADIENT FROM 182679 TO 182.679 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 2092.9681 5210.6773 5432.1476 1467.4245 -37.1060 3808.1367 0.0000 342844.0110 0.0000 360818.2592 0.0000 360818.2592 360818.2592 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000555863 DU 0 45.6389 DUDX -182679 -182679 350316 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 2090.2056 5210.0820 5360.2143 1468.1866 -37.0396 3819.7279 0.0000 342843.3885 0.0000 360754.7652 0.0000 360754.7652 360754.7652 0.0000 LINE MINIMIZER BRACKET: DX 0.00019175 0.000364113 DU -17.8551 63.494 DUDX -182679 -2389.05 350316 PRESSURE: 1920 0 0 0 0 0 0 0 0 0 GPRESSURE: 1920 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1920 2089.9211 5209.6123 5363.3299 1467.7857 -37.0463 3818.2734 0.0000 342843.4388 0.0000 360755.3148 0.0000 360755.3148 360755.3148 0.0000 LINE MINIMIZER BRACKET: DX 0.00019175 3.64113e-05 DU -17.8551 0.549601 DUDX -182679 -2389.05 32625.3 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 2090.1715 5210.0297 5360.4858 1468.1433 -37.0403 3819.5794 0.0000 342843.3932 0.0000 360754.7627 0.0000 360754.7627 360754.7627 0.0000 LINE MINIMIZER BRACKET: DX 3.64113e-06 3.27702e-05 DU -0.00250822 0.55211 DUDX -2389.05 1101.6 32625.3 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 2090.1819 5210.0456 5360.4014 1468.1566 -37.0401 3819.6250 0.0000 342843.3921 0.0000 360754.7625 0.0000 360754.7625 360754.7625 0.0000 LINE MINIMIZER BRACKET: DX 2.52101e-06 1.12012e-06 DU -0.00278288 0.000274663 DUDX -2389.05 27.5098 1101.6 LINE MINIMIZER REDUCING GRADIENT FROM 223935 TO 223.935 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 2091.8117 5194.4866 5393.2054 1476.7870 -37.1031 3809.7261 0.0000 342843.3118 0.0000 360772.2255 0.0000 360772.2255 360772.2255 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000434022 DU 0 17.4631 DUDX -223935 -223935 298011 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 2087.1514 5200.4767 5356.4398 1470.4595 -37.0670 3813.7289 0.0000 342843.2832 0.0000 360734.4725 0.0000 360734.4725 360734.4725 0.0000 LINE MINIMIZER BRACKET: DX 0.000183959 0.000250064 DU -20.2899 37.753 DUDX -223935 2056.32 298011 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 2087.2086 5201.2371 5355.6247 1470.1393 -37.0643 3814.2048 0.0000 342843.2889 0.0000 360734.6391 0.0000 360734.6391 360734.6391 0.0000 LINE MINIMIZER BRACKET: DX 1.83959e-05 0.000250064 DU -0.166585 37.753 DUDX -20197.5 2056.32 298011 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 2087.1547 5200.5508 5356.3464 1470.4266 -37.0667 3813.7754 0.0000 342843.2833 0.0000 360734.4704 0.0000 360734.4704 360734.4704 0.0000 LINE MINIMIZER BRACKET: DX 1.65563e-05 1.83959e-06 DU -0.16872 0.00213444 DUDX -20197.5 -165.746 2056.32 LINE MINIMIZER REDUCING GRADIENT FROM 152951 TO 152.951 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 2092.4895 5196.9283 5358.7644 1474.8174 -37.1087 3799.0701 0.0000 342843.7247 0.0000 360728.6857 0.0000 360728.6857 360728.6857 0.0000 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 2134.4985 5215.6505 5449.8831 1488.2260 -37.1484 3795.2800 0.0000 342844.7085 0.0000 360891.0981 0.0000 360891.0981 360891.0981 0.0000 LINE MINIMIZER BRACKET: DX 0.000589489 0.000589489 DU -5.78473 162.412 DUDX -152951 133022 417805 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 2085.5109 5195.8270 5346.5323 1471.6468 -37.0894 3804.5331 0.0000 342843.4516 0.0000 360710.4122 0.0000 360710.4122 360710.4122 0.0000 LINE MINIMIZER BRACKET: DX 0.000314994 0.000274495 DU -24.0582 18.2734 DUDX -152951 92.5456 133022 LINE MINIMIZER REDUCING GRADIENT FROM 155336 TO 155.336 PRESSURE: 1930 0 0 0 0 0 0 0 0 0 GPRESSURE: 1930 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1930 2093.3872 5192.6164 5372.1395 1466.5437 -37.0905 3787.7271 0.0000 342843.4480 0.0000 360718.7713 0.0000 360718.7713 360718.7713 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000551977 DU 0 8.35911 DUDX -155336 -155336 185210 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 2085.4999 5191.9394 5343.6250 1468.0359 -37.0902 3795.4973 0.0000 342843.3805 0.0000 360690.8879 0.0000 360690.8879 360690.8879 0.0000 LINE MINIMIZER BRACKET: DX 0.000251472 0.000300505 DU -19.5243 27.8834 DUDX -155336 95.4959 185210 LINE MINIMIZER REDUCING GRADIENT FROM 155709 TO 155.709 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 2085.6392 5189.0486 5415.8343 1456.0456 -37.0613 3770.3023 0.0000 342843.4757 0.0000 360723.2845 0.0000 360723.2845 360723.2845 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00053689 DU 0 32.3966 DUDX -155709 -155709 273014 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 2082.0156 5188.8305 5351.0870 1462.6123 -37.0801 3785.0205 0.0000 342843.3478 0.0000 360675.8336 0.0000 360675.8336 360675.8336 0.0000 LINE MINIMIZER BRACKET: DX 0.00019347 0.00034342 DU -15.0543 47.4508 DUDX -155709 463.913 273014 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 2082.1855 5189.0369 5349.3924 1463.0990 -37.0811 3785.9965 0.0000 342843.3475 0.0000 360675.9766 0.0000 360675.9766 360675.9766 0.0000 LINE MINIMIZER BRACKET: DX 1.9347e-05 0.00034342 DU -0.143004 47.4508 DUDX -15248.1 463.913 273014 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 2082.0308 5188.8501 5350.9080 1462.6604 -37.0802 3785.1174 0.0000 342843.3471 0.0000 360675.8336 0.0000 360675.8336 360675.8336 0.0000 LINE MINIMIZER BRACKET: DX 1.9347e-06 0.00034342 DU -1.86949e-05 47.4508 DUDX -1108.09 463.913 273014 LINE MINIMIZER REDUCING GRADIENT FROM 174010 TO 174.01 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 2083.6251 5183.9865 5383.6236 1462.5392 -37.0369 3772.9190 0.0000 342842.7543 0.0000 360692.4107 0.0000 360692.4107 360692.4107 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000472702 DU 0 16.5771 DUDX -174010 -174010 238746 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 2078.7848 5184.5398 5349.7764 1461.2162 -37.0624 3778.7112 0.0000 342843.0282 0.0000 360658.9942 0.0000 360658.9942 360658.9942 0.0000 LINE MINIMIZER BRACKET: DX 0.000196708 0.000275994 DU -16.8394 33.4165 DUDX -174010 1757.23 238746 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 2078.8588 5184.8243 5348.9189 1461.2700 -37.0642 3779.2663 0.0000 342843.0549 0.0000 360659.1290 0.0000 360659.1290 360659.1290 0.0000 LINE MINIMIZER BRACKET: DX 1.96708e-05 0.000275994 DU -0.134799 33.4165 DUDX -15542.3 1757.23 238746 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 2078.7898 5184.5673 5349.6792 1461.2207 -37.0626 3778.7670 0.0000 342843.0305 0.0000 360658.9920 0.0000 360658.9920 360658.9920 0.0000 LINE MINIMIZER BRACKET: DX 1.76635e-05 2.00733e-06 DU -0.137013 0.00221381 DUDX -15542.3 -5.34779 1757.23 LINE MINIMIZER REDUCING GRADIENT FROM 141869 TO 141.869 PRESSURE: 1940 0 0 0 0 0 0 0 0 0 GPRESSURE: 1940 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1940 2079.2556 5179.0242 5365.7062 1465.1220 -37.0345 3766.2995 0.0000 342841.8666 0.0000 360660.2395 0.0000 360660.2395 360660.2395 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000569097 DU 0 1.24754 DUDX -141869 -141869 146063 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 2075.1614 5179.4866 5345.7168 1462.0285 -37.0491 3771.3945 0.0000 342842.3833 0.0000 360639.1221 0.0000 360639.1221 360639.1221 0.0000 LINE MINIMIZER BRACKET: DX 0.000280219 0.000288878 DU -19.8699 21.1174 DUDX -141869 40.4622 146063 LINE MINIMIZER REDUCING GRADIENT FROM 123748 TO 123.748 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 2079.5060 5165.9247 5359.2085 1466.2288 -37.0337 3761.0940 0.0000 342840.7480 0.0000 360635.6763 0.0000 360635.6763 360635.6763 0.0000 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 2109.6742 5171.9653 5458.2940 1479.2266 -37.0164 3760.8074 0.0000 342839.7132 0.0000 360782.6641 0.0000 360782.6641 360782.6641 0.0000 LINE MINIMIZER BRACKET: DX 0.000645318 0.000645318 DU -3.44583 146.988 DUDX -123748 112169 342409 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 2074.2482 5169.9589 5341.8317 1463.1209 -37.0413 3764.7593 0.0000 342841.4541 0.0000 360618.3317 0.0000 360618.3317 360618.3317 0.0000 LINE MINIMIZER BRACKET: DX 0.000337321 0.000307997 DU -20.7904 17.3446 DUDX -123748 246.022 112169 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 2074.0266 5170.6715 5341.1337 1462.9028 -37.0421 3765.2993 0.0000 342841.5402 0.0000 360618.5319 0.0000 360618.5319 360618.5319 0.0000 LINE MINIMIZER BRACKET: DX 3.37321e-05 0.000307997 DU -0.200219 17.3446 DUDX -12089 246.022 112169 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 2074.2229 5170.0278 5341.7511 1463.0980 -37.0414 3764.8120 0.0000 342841.4630 0.0000 360618.3334 0.0000 360618.3334 360618.3334 0.0000 LINE MINIMIZER BRACKET: DX 3.37321e-06 0.000307997 DU -0.00173436 17.3446 DUDX -986.815 246.022 112169 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 2074.2440 5169.9701 5341.8185 1463.1172 -37.0413 3764.7678 0.0000 342841.4556 0.0000 360618.3318 0.0000 360618.3318 360618.3318 0.0000 LINE MINIMIZER BRACKET: DX 5.45847e-07 0.000307997 DU -6.13175e-05 17.3446 DUDX 46.5348 246.022 112169 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 2074.2482 5169.9589 5341.8317 1463.1209 -37.0413 3764.7593 0.0000 342841.4541 0.0000 360618.3317 0.0000 360618.3317 360618.3317 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 153321 TO 153.321 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 2083.3439 5163.5105 5370.2141 1461.7056 -37.0414 3750.9333 0.0000 342839.4940 0.0000 360632.1599 0.0000 360632.1599 360632.1599 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000518485 DU 0 13.8282 DUDX -153321 -153321 207228 PRESSURE: 1950 0 0 0 0 0 0 0 0 0 GPRESSURE: 1950 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1950 2074.9342 5164.9507 5338.9541 1461.4078 -37.0417 3757.5825 0.0000 342840.5420 0.0000 360601.3295 0.0000 360601.3295 360601.3295 0.0000 LINE MINIMIZER BRACKET: DX 0.000220829 0.000297656 DU -17.0022 30.8304 DUDX -153321 -324.016 207228 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 2075.3873 5164.5321 5340.2589 1461.3030 -37.0417 3756.7614 0.0000 342840.4285 0.0000 360601.6296 0.0000 360601.6296 360601.6296 0.0000 LINE MINIMIZER BRACKET: DX 0.000220829 2.97656e-05 DU -17.0022 0.300045 DUDX -153321 -324.016 20442.9 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 2074.9756 5164.9061 5339.0663 1461.3960 -37.0417 3757.4988 0.0000 342840.5310 0.0000 360601.3321 0.0000 360601.3321 360601.3321 0.0000 LINE MINIMIZER BRACKET: DX 0.000220829 2.97656e-06 DU -17.0022 0.0025857 DUDX -153321 -324.016 1751.34 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 2074.9397 5164.9446 5338.9691 1461.4062 -37.0417 3757.5711 0.0000 342840.5406 0.0000 360601.3296 0.0000 360601.3296 360601.3296 0.0000 LINE MINIMIZER BRACKET: DX 0.000220829 4.04314e-07 DU -17.0022 7.54487e-05 DUDX -153321 -324.016 -42.1349 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 2074.9342 5164.9507 5338.9541 1461.4078 -37.0417 3757.5825 0.0000 342840.5420 0.0000 360601.3295 0.0000 360601.3295 360601.3295 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 156821 TO 156.821 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 2084.8810 5150.9340 5366.4006 1464.5730 -36.9892 3747.1828 0.0000 342838.6281 0.0000 360615.6103 0.0000 360615.6103 360615.6103 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000508132 DU 0 14.2808 DUDX -156821 -156821 207758 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 2075.7018 5156.6769 5336.2494 1461.6741 -37.0198 3751.7886 0.0000 342839.6465 0.0000 360584.7175 0.0000 360584.7175 360584.7175 0.0000 LINE MINIMIZER BRACKET: DX 0.000215454 0.000292678 DU -16.6121 30.8928 DUDX -156821 1643.14 207758 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 2075.3969 5157.3503 5335.5424 1461.5752 -37.0220 3752.2765 0.0000 342839.7306 0.0000 360584.8499 0.0000 360584.8499 360584.8499 0.0000 LINE MINIMIZER BRACKET: DX 2.15454e-05 0.000292678 DU -0.132446 30.8928 DUDX -13941.1 1643.14 207758 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 2075.6672 5156.7463 5336.1648 1461.6629 -37.0201 3751.8391 0.0000 342839.6558 0.0000 360584.7161 0.0000 360584.7161 360584.7161 0.0000 LINE MINIMIZER BRACKET: DX 1.92732e-05 2.27215e-06 DU -0.133778 0.00133138 DUDX -13941.1 2.3701 1643.14 LINE MINIMIZER REDUCING GRADIENT FROM 144173 TO 144.173 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 2078.7806 5150.9851 5374.6833 1460.5534 -36.9637 3735.3177 0.0000 342838.6698 0.0000 360602.0262 0.0000 360602.0262 360602.0262 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000547514 DU 0 17.31 DUDX -144173 -144173 206701 PRESSURE: 1960 0 0 0 0 0 0 0 0 0 GPRESSURE: 1960 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1960 2073.6963 5152.0416 5336.8289 1460.0240 -36.9974 3743.7970 0.0000 342839.1630 0.0000 360568.5534 0.0000 360568.5534 360568.5534 0.0000 LINE MINIMIZER BRACKET: DX 0.000224522 0.000322992 DU -16.1627 33.4728 DUDX -144173 171.454 206701 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 2073.6903 5152.3656 5335.8129 1460.1137 -36.9997 3744.5219 0.0000 342839.2067 0.0000 360568.7115 0.0000 360568.7115 360568.7115 0.0000 LINE MINIMIZER BRACKET: DX 2.24522e-05 0.000322992 DU -0.158049 33.4728 DUDX -14248.3 171.454 206701 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 2073.6936 5152.0725 5336.7178 1460.0322 -36.9976 3743.8687 0.0000 342839.1676 0.0000 360568.5550 0.0000 360568.5550 360568.5550 0.0000 LINE MINIMIZER BRACKET: DX 2.24522e-06 0.000322992 DU -0.00157212 33.4728 DUDX -1270.31 171.454 206701 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 2073.6960 5152.0447 5336.8177 1460.0248 -36.9974 3743.8042 0.0000 342839.1635 0.0000 360568.5534 0.0000 360568.5534 360568.5534 0.0000 LINE MINIMIZER BRACKET: DX 2.24522e-07 0.000322992 DU -3.56046e-05 33.4728 DUDX 27.2787 171.454 206701 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 2073.6963 5152.0416 5336.8289 1460.0240 -36.9974 3743.7970 0.0000 342839.1630 0.0000 360568.5534 0.0000 360568.5534 360568.5534 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 134704 TO 134.704 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 2074.3164 5143.7226 5368.1698 1459.4196 -36.9621 3733.7088 0.0000 342838.1167 0.0000 360580.4918 0.0000 360580.4918 360580.4918 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00058278 DU 0 11.9384 DUDX -134704 -134704 175774 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 2070.3415 5146.0760 5336.6278 1458.6701 -36.9825 3738.1314 0.0000 342838.6134 0.0000 360551.4776 0.0000 360551.4776 360551.4776 0.0000 LINE MINIMIZER BRACKET: DX 0.000252926 0.000329854 DU -17.0758 29.0142 DUDX -134704 -100.65 175774 LINE MINIMIZER REDUCING GRADIENT FROM 130706 TO 130.706 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 2070.4585 5144.2102 5370.3211 1461.1592 -36.9969 3719.0695 0.0000 342839.3427 0.0000 360567.5643 0.0000 360567.5643 360567.5643 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000608723 DU 0 16.0867 DUDX -130706 -130706 183238 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 2066.5415 5142.8198 5336.3472 1458.4476 -36.9890 3728.9684 0.0000 342838.8120 0.0000 360534.9475 0.0000 360534.9475 360534.9475 0.0000 LINE MINIMIZER BRACKET: DX 0.000253173 0.00035555 DU -16.5301 32.6168 DUDX -130706 88.5339 183238 LINE MINIMIZER REDUCING GRADIENT FROM 127384 TO 127.384 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 2075.8177 5131.7230 5369.1966 1468.9405 -37.0068 3711.9582 0.0000 342838.6406 0.0000 360559.2699 0.0000 360559.2699 360559.2699 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000650705 DU 0 24.3223 DUDX -127384 -127384 201851 PRESSURE: 1970 0 0 0 0 0 0 0 0 0 GPRESSURE: 1970 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1970 2066.0321 5136.0957 5332.9296 1461.2602 -36.9964 3720.9613 0.0000 342838.6319 0.0000 360518.9144 0.0000 360518.9144 360518.9144 0.0000 LINE MINIMIZER BRACKET: DX 0.000251542 0.000399163 DU -16.0331 40.3555 DUDX -127384 -11.1355 201851 LINE MINIMIZER REDUCING GRADIENT FROM 144673 TO 144.673 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 2081.1845 5127.5415 5395.3912 1462.8022 -37.0143 3695.8336 0.0000 342837.7503 0.0000 360563.4891 0.0000 360563.4891 360563.4891 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000599505 DU 0 44.5747 DUDX -144673 -144673 290517 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 2067.1209 5130.6248 5334.3879 1460.3188 -37.0030 3711.0296 0.0000 342838.2182 0.0000 360504.6972 0.0000 360504.6972 360504.6972 0.0000 LINE MINIMIZER BRACKET: DX 0.000197995 0.000401509 DU -14.2171 58.7919 DUDX -144673 832.929 290517 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 2066.8383 5131.0548 5333.3809 1460.3484 -37.0023 3711.9500 0.0000 342838.2545 0.0000 360504.8245 0.0000 360504.8245 360504.8245 0.0000 LINE MINIMIZER BRACKET: DX 1.97995e-05 0.000401509 DU -0.127295 58.7919 DUDX -13654.1 832.929 290517 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 2067.0909 5130.6666 5334.2786 1460.3211 -37.0029 3711.1209 0.0000 342838.2219 0.0000 360504.6972 0.0000 360504.6972 360504.6972 0.0000 LINE MINIMIZER BRACKET: DX 1.78196e-05 1.97995e-06 DU -0.127322 2.72952e-05 DUDX -13654.1 -615.098 832.929 LINE MINIMIZER REDUCING GRADIENT FROM 132059 TO 132.059 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 2085.5099 5122.3679 5378.3589 1460.3141 -37.0161 3697.4840 0.0000 342835.5380 0.0000 360542.5567 0.0000 360542.5567 360542.5567 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000698621 DU 0 37.8595 DUDX -132059 -132059 241042 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 2068.7875 5124.4074 5331.6351 1458.8008 -37.0084 3704.5566 0.0000 342837.1233 0.0000 360488.3023 0.0000 360488.3023 360488.3023 0.0000 LINE MINIMIZER BRACKET: DX 0.000247675 0.000450946 DU -16.395 54.2544 DUDX -132059 -222.947 241042 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 2069.6685 5123.6599 5333.3061 1458.7033 -37.0093 3703.5656 0.0000 342836.9406 0.0000 360488.8348 0.0000 360488.8348 360488.8348 0.0000 LINE MINIMIZER BRACKET: DX 0.000247675 4.50946e-05 DU -16.395 0.532574 DUDX -132059 -222.947 23844.1 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 2068.8676 5124.3272 5331.7723 1458.7886 -37.0085 3704.4547 0.0000 342837.1045 0.0000 360488.3064 0.0000 360488.3064 360488.3064 0.0000 LINE MINIMIZER BRACKET: DX 0.000247675 4.50946e-06 DU -16.395 0.00414081 DUDX -132059 -222.947 2182.98 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 2068.7954 5124.3993 5331.6485 1458.7996 -37.0084 3704.5464 0.0000 342837.1214 0.0000 360488.3022 0.0000 360488.3022 360488.3022 0.0000 LINE MINIMIZER BRACKET: DX 4.50946e-07 4.05852e-06 DU -9.51608e-06 0.00415033 DUDX -222.947 17.6354 2182.98 LINE MINIMIZER REDUCING GRADIENT FROM 119579 TO 119.579 PRESSURE: 1980 0 0 0 0 0 0 0 0 0 GPRESSURE: 1980 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1980 2073.6508 5129.5938 5384.8864 1457.5840 -37.0426 3685.6752 0.0000 342832.3566 0.0000 360526.7043 0.0000 360526.7043 360526.7043 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00076522 DU 0 38.402 DUDX -119579 -119579 221550 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 2065.9723 5122.8560 5332.2445 1456.6854 -37.0214 3696.0119 0.0000 342835.2962 0.0000 360472.0449 0.0000 360472.0449 360472.0449 0.0000 LINE MINIMIZER BRACKET: DX 0.000269505 0.000495715 DU -16.2574 54.6594 DUDX -119579 -727.282 221550 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 2065.9910 5122.9714 5334.4783 1456.4950 -37.0236 3694.6660 0.0000 342834.9775 0.0000 360472.5555 0.0000 360472.5555 360472.5555 0.0000 LINE MINIMIZER BRACKET: DX 0.000269505 4.95715e-05 DU -16.2574 0.510613 DUDX -119579 -727.282 21356.5 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 2065.9667 5122.8620 5332.4379 1456.6636 -37.0216 3695.8741 0.0000 342835.2634 0.0000 360472.0461 0.0000 360472.0461 360472.0461 0.0000 LINE MINIMIZER BRACKET: DX 0.000269505 4.95715e-06 DU -16.2574 0.00117684 DUDX -119579 -727.282 1478.03 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 2065.9700 5122.8581 5332.3166 1456.6771 -37.0214 3695.9599 0.0000 342835.2840 0.0000 360472.0442 0.0000 360472.0442 360472.0442 0.0000 LINE MINIMIZER BRACKET: DX 1.86861e-06 3.08853e-06 DU -0.000685005 0.00186184 DUDX -727.282 103.936 1478.03 LINE MINIMIZER REDUCING GRADIENT FROM 134492 TO 134.492 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 2071.1458 5125.1144 5391.4124 1466.3643 -36.9981 3688.7157 0.0000 342829.3102 0.0000 360535.0648 0.0000 360535.0648 360535.0648 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000646221 DU 0 63.0206 DUDX -134492 -134492 320012 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 2063.7101 5120.9691 5328.3894 1458.1270 -37.0153 3692.1863 0.0000 342833.4309 0.0000 360459.7974 0.0000 360459.7974 360459.7974 0.0000 LINE MINIMIZER BRACKET: DX 0.000187298 0.000458923 DU -12.2468 75.2674 DUDX -134492 3069.5 320012 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 2063.7973 5121.0650 5327.9747 1457.9315 -37.0159 3692.5026 0.0000 342833.6116 0.0000 360459.8668 0.0000 360459.8668 360459.8668 0.0000 LINE MINIMIZER BRACKET: DX 1.87298e-05 0.000458923 DU -0.0694328 75.2674 DUDX -10501.7 3069.5 320012 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 2063.7271 5120.9890 5328.2800 1458.0817 -37.0154 3692.2567 0.0000 342833.4716 0.0000 360459.7907 0.0000 360459.7907 360459.7907 0.0000 LINE MINIMIZER BRACKET: DX 1.44879e-05 4.24191e-06 DU -0.0761044 0.00667155 DUDX -10501.7 -0.0926587 3069.5 LINE MINIMIZER REDUCING GRADIENT FROM 139433 TO 139.433 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 2067.4041 5129.5482 5375.8969 1460.2324 -36.9913 3672.4224 0.0000 342827.1806 0.0000 360495.6933 0.0000 360495.6933 360495.6933 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00059451 DU 0 35.9026 DUDX -139433 -139433 259511 PRESSURE: 1990 0 0 0 0 0 0 0 0 0 GPRESSURE: 1990 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1990 2060.6530 5121.0920 5328.1917 1457.5029 -37.0077 3683.7224 0.0000 342831.1492 0.0000 360445.3034 0.0000 360445.3034 360445.3034 0.0000 LINE MINIMIZER BRACKET: DX 0.000207419 0.000387091 DU -14.4873 50.3899 DUDX -139433 -82.5587 259511 LINE MINIMIZER REDUCING GRADIENT FROM 117469 TO 117.469 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 2072.3020 5115.4501 5382.1901 1460.2591 -36.9733 3672.2273 0.0000 342821.8848 0.0000 360487.3402 0.0000 360487.3402 360487.3402 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000668724 DU 0 42.0368 DUDX -117469 -117469 241142 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 2060.4800 5116.5481 5328.9368 1457.0675 -36.9970 3678.5338 0.0000 342828.0217 0.0000 360432.5910 0.0000 360432.5910 360432.5910 0.0000 LINE MINIMIZER BRACKET: DX 0.000217807 0.000450917 DU -12.7124 54.7493 DUDX -117469 602.847 241142 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 2060.3246 5116.8848 5328.1216 1457.0532 -36.9981 3678.9904 0.0000 342828.3299 0.0000 360432.7063 0.0000 360432.7063 360432.7063 0.0000 LINE MINIMIZER BRACKET: DX 2.17807e-05 0.000450917 DU -0.115363 54.7493 DUDX -11163.1 602.847 241142 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 2060.4628 5116.5806 5328.8479 1457.0655 -36.9971 3678.5789 0.0000 342828.0521 0.0000 360432.5906 0.0000 360432.5906 360432.5906 0.0000 LINE MINIMIZER BRACKET: DX 1.96026e-05 2.17807e-06 DU -0.115692 0.000328068 DUDX -11163.1 -573.288 602.847 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 2060.4696 5116.5677 5328.8830 1457.0663 -36.9971 3678.5610 0.0000 342828.0401 0.0000 360432.5905 0.0000 360432.5905 360432.5905 0.0000 LINE MINIMIZER BRACKET: DX 8.62441e-07 1.31563e-06 DU -0.000168528 0.000496596 DUDX -573.288 -107.567 602.847 LINE MINIMIZER REDUCING GRADIENT FROM 108822 TO 108.822 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 2069.3269 5119.4849 5400.7530 1452.2506 -36.9714 3661.5991 0.0000 342816.9490 0.0000 360483.3920 0.0000 360483.3920 360483.3920 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000684382 DU 0 50.8016 DUDX -108822 -108822 256009 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 2059.7892 5115.2118 5332.2951 1454.3389 -36.9900 3672.2634 0.0000 342824.6427 0.0000 360421.5511 0.0000 360421.5511 360421.5511 0.0000 LINE MINIMIZER BRACKET: DX 0.000203428 0.000480954 DU -11.0394 61.841 DUDX -108822 252.873 256009 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 2059.7316 5115.2628 5331.2669 1454.5623 -36.9908 3672.8455 0.0000 342824.9777 0.0000 360421.6558 0.0000 360421.6558 360421.6558 0.0000 LINE MINIMIZER BRACKET: DX 2.03428e-05 0.000480954 DU -0.104764 61.841 DUDX -10644.1 252.873 256009 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 2059.7822 5115.2161 5332.1855 1454.3607 -36.9901 3672.3211 0.0000 342824.6765 0.0000 360421.5519 0.0000 360421.5519 360421.5519 0.0000 LINE MINIMIZER BRACKET: DX 2.03428e-06 0.000480954 DU -0.000861458 61.841 DUDX -836.694 252.873 256009 PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 TIMING: 2000 CPU: 67.6531, 0.0339003/step Wall: 68.2088, 0.0342816/step, 0 hours remaining, 95.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 2059.7892 5115.2118 5332.2951 1454.3389 -36.9900 3672.2634 0.0000 342824.6427 0.0000 360421.5511 0.0000 360421.5511 360421.5511 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE adk-step3.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.002 seconds, 95.402 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.063 seconds, 95.402 MB of memory in use REINITIALIZING VELOCITIES AT STEP 2000 TO 300 KELVIN. TCL: Running for 0 steps PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 2059.7892 5115.2118 5332.2951 1454.3389 -36.9900 3672.2634 0.0000 342824.6427 7236.3958 367657.9469 300.9023 360421.5511 367633.1969 300.9023 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2000 WRITING COORDINATES TO OUTPUT FILE AT STEP 2000 CLOSING COORDINATE DCD FILE adk-step3.dcd The last position output (seq=-2) takes 0.142 seconds, 95.402 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 2000 The last velocity output (seq=-2) takes 0.065 seconds, 95.402 MB of memory in use ==================================================== WallClock: 68.816132 CPUTime: 67.892662 Memory: 95.402344 MB [Partition 0][Node 0] End of program