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-1-21 xiaogenz Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00321122 s CkLoopLib is used in SMP with simple dynamic scheduling (converse-level notification) Info: 58.5547 MB of memory in use based on /proc/self/stat Info: Configuration file is /scratch/xiaogenz/job_5693197/adk-step3.namd Info: Changed directory to /scratch/xiaogenz/job_5693197 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 /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex-grid.dx Info: Scale 10 10 10 Info: File /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_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 1631179704 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_autopsf.pdb Info: STRUCTURE FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_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: 0.0731749 Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex-extrabonds.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex-extrabonds-chaira.txt Info: READ 3 EXTRA BONDS Info: READ 3 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 362 EXTRA DIHEDRALS Info: READ 664 EXTRA IMPROPERS Info: Reading pdb file /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.0056736 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 4898 ATOMS Info: 4952 BONDS Info: 8916 ANGLES Info: 13436 DIHEDRALS Info: 1536 IMPROPERS Info: 316 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 14694 DEGREES OF FREEDOM Info: 2485 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 2485 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 35388.7 amu Info: TOTAL CHARGE = -7 e Info: ***************************** Info: Reading from binary file adk-step2.restart.coor Info: Info: Entering startup at 0.142708 s, 65.9844 MB of memory in use Info: Startup phase 0 took 6.6896e-05 s, 65.9844 MB of memory in use Info: ADDED 26721 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00394037 s, 66.4844 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 0.000415874 s, 66.8125 MB of memory in use Info: Startup phase 3 took 2.1331e-05 s, 66.8125 MB of memory in use Info: Startup phase 4 took 1.8294e-05 s, 66.8125 MB of memory in use Info: Startup phase 5 took 1.1692e-05 s, 66.8125 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS -52.3185 -33.4393 -44.7531 -3.32849 29.3026 5.68669 Info: ADJUSTED ATOMS MINMAX IS -45.0339 -20.3515 -36.2256 -13.3425 23.1223 -1.37207 Info: PATCH GRID IS 3 BY 4 BY 3 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 -0.0185845 -0.200496 -0.0844485 Info: LARGEST PATCH (1) HAS 317 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 0.00257802 s, 67.6328 MB of memory in use Info: Startup phase 7 took 2.2342e-05 s, 67.6328 MB of memory in use Info: Startup phase 8 took 1.2134e-05 s, 67.6328 MB of memory in use Info: Startup phase 9 took 1.2293e-05 s, 67.6328 MB of memory in use Info: Startup phase 10 took 1.1401e-05 s, 67.6328 MB of memory in use Info: Startup phase 11 took 1.2834e-05 s, 67.6328 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 3.9295e-05 s, 67.6328 MB of memory in use Info: CREATING 484 COMPUTE OBJECTS Info: Startup phase 13 took 0.00107083 s, 68.793 MB of memory in use Info: Startup phase 14 took 3.195e-05 s, 68.793 MB of memory in use Info: Startup phase 15 took 0.000113675 s, 73.543 MB of memory in use Info: Finished startup at 0.151087 s, 73.543 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 2834.1336 3068.0562 3130.3997 336.5214 -42.5194 -761.7200 0.0000 221632.6056 0.0000 230197.4771 0.0000 230197.4771 230197.4771 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.20337e+07 TO 12033.7 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 2485.9972 2722.5908 3284.9871 304.5851 -42.9706 -878.8726 0.0000 218775.0743 0.0000 226651.3913 0.0000 226651.3913 226651.3913 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 6130.4893 3395.8644 4769.8833 503.1911 -43.3980 -873.1671 0.0000 215976.5891 0.0000 229859.4521 0.0000 229859.4521 229859.4521 0.0000 LINE MINIMIZER BRACKET: DX 0.00057664 0.00057664 DU -3546.09 3208.06 DUDX -1.20337e+07 -276099 1.13819e+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 2671.2672 2743.8580 3374.4499 314.0140 -43.0144 -883.5850 0.0000 218492.2576 0.0000 226669.2473 0.0000 226669.2473 226669.2473 0.0000 LINE MINIMIZER BRACKET: DX 0.00057664 5.7664e-05 DU -3546.09 17.856 DUDX -1.20337e+07 -276099 895246 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 2526.0649 2726.6853 3304.8728 306.5994 -42.9810 -880.0920 0.0000 218708.3660 0.0000 226649.5156 0.0000 226649.5156 226649.5156 0.0000 LINE MINIMIZER BRACKET: DX 1.35901e-05 4.40739e-05 DU -1.87566 19.7317 DUDX -276099 52.8574 895246 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7.95094e+06 TO 7950.94 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 2118.1068 2622.9871 3069.0931 280.6375 -43.0420 -726.8858 0.0000 218151.5502 0.0000 225472.4470 0.0000 225472.4470 225472.4470 0.0000 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 1995.3906 2631.6212 4025.9353 390.8396 -43.1060 -443.3607 0.0000 217604.2089 0.0000 226161.5289 0.0000 226161.5289 226161.5289 0.0000 LINE MINIMIZER BRACKET: DX 0.00026365 0.00026365 DU -1177.07 689.082 DUDX -7.95094e+06 -935049 6.15868e+06 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 2085.6181 2617.6344 3128.1989 287.4525 -43.0503 -698.5002 0.0000 218078.8721 0.0000 225456.2258 0.0000 225456.2258 225456.2258 0.0000 LINE MINIMIZER BRACKET: DX 3.47349e-05 0.000228915 DU -16.2212 705.303 DUDX -935049 979.588 6.15868e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.07168e+06 TO 5071.68 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 2265.9680 2575.3842 3097.9989 271.9405 -43.0067 -883.0993 0.0000 217502.6610 0.0000 224787.8466 0.0000 224787.8466 224787.8466 0.0000 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 2531.2555 2586.2138 3870.9776 330.3644 -42.9647 -992.7531 0.0000 216932.1714 0.0000 225215.2649 0.0000 225215.2649 225215.2649 0.0000 LINE MINIMIZER BRACKET: DX 0.000253387 0.000253387 DU -668.379 427.418 DUDX -5.07168e+06 -322057 3.53289e+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 2288.5521 2573.9658 3142.5235 274.5604 -43.0024 -896.8235 0.0000 217445.3458 0.0000 224785.1217 0.0000 224785.1217 224785.1217 0.0000 LINE MINIMIZER BRACKET: DX 2.53387e-05 0.000228048 DU -2.72491 430.143 DUDX -322057 105448 3.53289e+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 2282.8826 2574.2674 3130.7636 273.8426 -43.0035 -893.4921 0.0000 217459.5287 0.0000 224784.7894 0.0000 224784.7894 224784.7894 0.0000 LINE MINIMIZER BRACKET: DX 1.90662e-05 6.27247e-06 DU -3.05726 0.332356 DUDX -322057 468.896 105448 LINE MINIMIZER REDUCING GRADIENT FROM 4.64001e+06 TO 4640.01 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 2321.0289 2536.9173 3128.1453 272.8938 -43.0004 -856.0092 0.0000 216240.5139 0.0000 223600.4896 0.0000 223600.4896 223600.4896 0.0000 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 2425.3267 2571.3997 3288.5859 295.7617 -42.9919 -800.1738 0.0000 215034.4956 0.0000 222772.4040 0.0000 222772.4040 222772.4040 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 2597.7269 2678.2011 3605.7241 341.8449 -42.9779 -724.3807 0.0000 213843.6726 0.0000 222299.8111 0.0000 222299.8111 222299.8111 0.0000 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 2841.6903 2858.0917 4070.3632 410.3084 -42.9582 -626.4928 0.0000 212670.4756 0.0000 222181.4781 0.0000 222181.4781 222181.4781 0.0000 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 3161.8025 3111.8159 4672.3574 500.2244 -42.9328 -503.7295 0.0000 211517.6348 0.0000 222417.1728 0.0000 222417.1728 222417.1728 0.0000 LINE MINIMIZER BRACKET: DX 0.000293116 0.000293116 DU -118.333 235.695 DUDX -1.00853e+06 200908 1.40623e+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 2796.0166 2823.1067 3983.3334 397.4221 -42.9619 -644.3958 0.0000 212864.0603 0.0000 222176.5814 0.0000 222176.5814 222176.5814 0.0000 LINE MINIMIZER BRACKET: DX 0.000244416 4.87e-05 DU -123.23 4.89673 DUDX -1.00853e+06 146.711 200908 LINE MINIMIZER REDUCING GRADIENT FROM 1.61882e+07 TO 16188.2 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 2859.0759 2899.4653 3240.0026 348.2268 -42.9857 -592.8701 0.0000 211951.9598 0.0000 220662.8744 0.0000 220662.8744 220662.8744 0.0000 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 2977.8054 3037.8282 3331.9426 374.5328 -43.0063 -503.7965 0.0000 211057.4085 0.0000 220232.7148 0.0000 220232.7148 220232.7148 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.590502 LDB: ============== END OF LOAD BALANCING =============== 0.590549 LDB: =============== DONE WITH MIGRATION ================ 0.590591 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 3161.0205 3242.1860 4131.0880 472.9678 -43.0235 -373.3074 0.0000 210181.3501 0.0000 220772.2815 0.0000 220772.2815 220772.2815 0.0000 LINE MINIMIZER BRACKET: DX 0.000129083 0.000129083 DU -430.16 539.567 DUDX -7.46572e+06 622947 7.55881e+06 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 2963.2136 3021.0985 3288.0844 368.5643 -43.0044 -514.4776 0.0000 211146.0451 0.0000 220229.5238 0.0000 220229.5238 220229.5238 0.0000 LINE MINIMIZER BRACKET: DX 0.000116174 1.29083e-05 DU -433.351 3.19094 DUDX -7.46572e+06 -130685 622947 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 2965.6914 3023.9443 3295.1574 369.5443 -43.0047 -512.6598 0.0000 211130.7057 0.0000 220229.3785 0.0000 220229.3785 220229.3785 0.0000 LINE MINIMIZER BRACKET: DX 2.23204e-06 1.06762e-05 DU -0.145285 3.33623 DUDX -130685 534.94 622947 LINE MINIMIZER REDUCING GRADIENT FROM 4.5026e+06 TO 4502.6 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 2992.9655 3044.1033 3177.4370 373.8475 -43.0181 -495.2413 0.0000 210463.9066 0.0000 219514.0005 0.0000 219514.0005 219514.0005 0.0000 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 3098.1198 3105.9933 3677.1070 436.3247 -43.0270 -444.7923 0.0000 209810.9051 0.0000 219640.6305 0.0000 219640.6305 219640.6305 0.0000 LINE MINIMIZER BRACKET: DX 0.000252936 0.000252936 DU -715.378 126.63 DUDX -4.5026e+06 -1.1345e+06 2.05929e+06 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 3020.4503 3060.7285 3283.5753 389.3137 -43.0217 -481.2295 0.0000 210235.7564 0.0000 219465.5730 0.0000 219465.5730 219465.5730 0.0000 LINE MINIMIZER BRACKET: DX 8.77466e-05 0.000165189 DU -48.4275 175.058 DUDX -1.1345e+06 23969.3 2.05929e+06 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 3017.2782 3058.8394 3269.6144 387.4583 -43.0214 -482.8025 0.0000 210258.4943 0.0000 219465.8608 0.0000 219465.8608 219465.8608 0.0000 LINE MINIMIZER BRACKET: DX 8.77466e-06 0.000165189 DU -0.287856 175.058 DUDX -89839.7 23969.3 2.05929e+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 3019.7728 3060.3255 3280.5674 388.9164 -43.0216 -481.5647 0.0000 210240.5543 0.0000 219465.5502 0.0000 219465.5502 219465.5502 0.0000 LINE MINIMIZER BRACKET: DX 6.9224e-06 1.85226e-06 DU -0.310613 0.0227577 DUDX -89839.7 -11.2504 23969.3 LINE MINIMIZER REDUCING GRADIENT FROM 4.02009e+06 TO 4020.09 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 2952.0058 3055.6317 3222.6167 383.9143 -42.9552 -378.0224 0.0000 209264.1620 0.0000 218457.3529 0.0000 218457.3529 218457.3529 0.0000 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 3074.8360 3135.8384 3462.9190 412.2653 -42.8785 -235.4001 0.0000 208314.7821 0.0000 218122.3622 0.0000 218122.3622 218122.3622 0.0000 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 3385.3680 3303.4930 3958.2735 470.3341 -42.7918 -49.9367 0.0000 207395.9598 0.0000 218420.6999 0.0000 218420.6999 218420.6999 0.0000 LINE MINIMIZER BRACKET: DX 0.000337727 0.000337727 DU -334.991 298.338 DUDX -1.96843e+06 -32998.5 1.77445e+06 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 3097.4878 3148.6212 3501.7623 416.7979 -42.8702 -218.8543 0.0000 208221.4715 0.0000 218124.4163 0.0000 218124.4163 218124.4163 0.0000 LINE MINIMIZER BRACKET: DX 0.000337727 3.37727e-05 DU -334.991 2.05403 DUDX -1.96843e+06 -32998.5 154408 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 3078.6837 3138.0230 3469.5654 413.0410 -42.8770 -232.5213 0.0000 208298.3496 0.0000 218122.2642 0.0000 218122.2642 218122.2642 0.0000 LINE MINIMIZER BRACKET: DX 5.93942e-06 2.78332e-05 DU -0.097986 2.15202 DUDX -32998.5 49.8301 154408 LINE MINIMIZER REDUCING GRADIENT FROM 5.84937e+06 TO 5849.37 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 3027.8540 3224.7137 3282.5683 418.7253 -42.7231 -88.9021 0.0000 207268.9744 0.0000 217091.2106 0.0000 217091.2106 217091.2106 0.0000 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 3053.5613 3389.6453 3498.4266 469.9656 -42.5619 146.8899 0.0000 206280.0821 0.0000 216796.0090 0.0000 216796.0090 216796.0090 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 3161.5373 3633.6523 4110.4823 567.2522 -42.3950 497.4196 0.0000 205335.5479 0.0000 217263.4966 0.0000 217263.4966 217263.4966 0.0000 LINE MINIMIZER BRACKET: DX 0.000238848 0.000238848 DU -295.202 467.488 DUDX -2.7964e+06 344089 3.58426e+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 3046.9010 3367.8740 3455.3795 462.1388 -42.5798 116.1898 0.0000 206385.6769 0.0000 216791.5802 0.0000 216791.5802 216791.5802 0.0000 LINE MINIMIZER BRACKET: DX 0.000212841 2.60075e-05 DU -299.63 4.42875 DUDX -2.7964e+06 -3357.69 344089 LINE MINIMIZER REDUCING GRADIENT FROM 5.28155e+06 TO 5281.55 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 3003.0312 3503.5044 3372.8285 466.7193 -42.5042 180.8741 0.0000 205468.6782 0.0000 215953.1315 0.0000 215953.1315 215953.1315 0.0000 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 3065.2168 3705.1994 3635.5312 506.4835 -42.4236 327.0192 0.0000 204586.6984 0.0000 215783.7249 0.0000 215783.7249 215783.7249 0.0000 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 3236.3398 3974.5154 4217.2577 578.5673 -42.3386 551.8168 0.0000 203742.8619 0.0000 216259.0204 0.0000 216259.0204 216259.0204 0.0000 LINE MINIMIZER BRACKET: DX 0.000223851 0.000223851 DU -169.407 475.295 DUDX -2.24015e+06 703741 3.52231e+06 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 3040.4107 3650.4943 3541.7658 493.8103 -42.4435 284.6750 0.0000 204795.8125 0.0000 215764.5250 0.0000 215764.5250 215764.5250 0.0000 LINE MINIMIZER BRACKET: DX 0.00016992 5.39302e-05 DU -188.606 19.1999 DUDX -2.24015e+06 7132.69 703741 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 3033.8953 3634.0665 3516.1364 490.2154 -42.4497 272.2675 0.0000 204862.1486 0.0000 215766.2800 0.0000 215766.2800 215766.2800 0.0000 LINE MINIMIZER BRACKET: DX 1.6992e-05 5.39302e-05 DU -1.75492 19.1999 DUDX -213849 7132.69 703741 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 3039.7312 3648.8341 3539.1177 493.4421 -42.4441 283.4141 0.0000 204802.4360 0.0000 215764.5311 0.0000 215764.5311 215764.5311 0.0000 LINE MINIMIZER BRACKET: DX 1.6992e-06 5.39302e-05 DU -0.00608877 19.1999 DUDX -14928.7 7132.69 703741 LINE MINIMIZER REDUCING GRADIENT FROM 4.81564e+06 TO 4815.64 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 2990.5261 3784.2464 3408.3687 484.7422 -42.3509 449.0024 0.0000 203981.9878 0.0000 215056.5227 0.0000 215056.5227 215056.5227 0.0000 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 3027.1839 3967.1415 3564.1321 506.3915 -42.2522 654.5143 0.0000 203187.6170 0.0000 214864.7280 0.0000 214864.7280 214864.7280 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 3152.9552 4198.4322 3982.9317 556.5020 -42.1483 908.2187 0.0000 202421.7647 0.0000 215178.6562 0.0000 215178.6562 215178.6562 0.0000 LINE MINIMIZER BRACKET: DX 0.000199746 0.000199746 DU -191.795 313.928 DUDX -2.25271e+06 328331 2.78601e+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 3017.6440 3941.1806 3528.8205 501.9964 -42.2651 625.8482 0.0000 203287.2950 0.0000 214860.5196 0.0000 214860.5196 214860.5196 0.0000 LINE MINIMIZER BRACKET: DX 0.000174297 2.54487e-05 DU -196.003 4.20844 DUDX -2.25271e+06 2104.27 328331 LINE MINIMIZER REDUCING GRADIENT FROM 3.62727e+06 TO 3627.27 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 3058.6623 4043.7218 3464.1641 499.9217 -42.2124 726.5242 0.0000 202563.7012 0.0000 214314.4828 0.0000 214314.4828 214314.4828 0.0000 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 3159.1628 4182.5327 3619.2810 518.5039 -42.1549 850.4437 0.0000 201858.0156 0.0000 214145.7848 0.0000 214145.7848 214145.7848 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 3318.5435 4356.7484 4002.6518 558.5323 -42.0925 1001.4244 0.0000 201171.5346 0.0000 214367.3425 0.0000 214367.3425 214367.3425 0.0000 LINE MINIMIZER BRACKET: DX 0.000206928 0.000206928 DU -168.698 221.558 DUDX -1.74948e+06 131019 1.99726e+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 3146.4615 4167.0508 3593.3761 515.6789 -42.1609 836.9062 0.0000 201927.7338 0.0000 214145.0465 0.0000 214145.0465 214145.0465 0.0000 LINE MINIMIZER BRACKET: DX 0.000186235 2.06928e-05 DU -169.436 0.738211 DUDX -1.74948e+06 -59654.5 131019 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 3150.3724 4171.8569 3601.2311 516.5396 -42.1590 841.1132 0.0000 201905.8988 0.0000 214144.8529 0.0000 214144.8529 214144.8529 0.0000 LINE MINIMIZER BRACKET: DX 6.47449e-06 1.42183e-05 DU -0.193618 0.931828 DUDX -59654.5 11.0013 131019 LINE MINIMIZER REDUCING GRADIENT FROM 4.25169e+06 TO 4251.69 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 3338.0454 4286.6996 3512.5522 508.3326 -42.1721 847.1955 0.0000 201113.6505 0.0000 213564.3036 0.0000 213564.3036 213564.3036 0.0000 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 3608.2474 4449.9820 3649.4741 522.0970 -42.1794 897.2210 0.0000 200344.7843 0.0000 213429.6264 0.0000 213429.6264 213429.6264 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 3960.9560 4662.2237 4001.7250 558.4886 -42.1810 989.0738 0.0000 199601.0002 0.0000 213731.2864 0.0000 213731.2864 213731.2864 0.0000 LINE MINIMIZER BRACKET: DX 0.000189179 0.000189179 DU -134.677 301.66 DUDX -1.89188e+06 458123 2.71412e+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 3548.8636 4414.1830 3605.0732 517.6268 -42.1784 884.1142 0.0000 200493.3757 0.0000 213421.0582 0.0000 213421.0582 213421.0582 0.0000 LINE MINIMIZER BRACKET: DX 0.000152143 3.70364e-05 DU -143.245 8.56821 DUDX -1.89188e+06 3924.24 458123 LINE MINIMIZER REDUCING GRADIENT FROM 3.49324e+06 TO 3493.24 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 3642.9921 4515.0449 3502.8725 519.2109 -42.1997 936.9734 0.0000 199768.5881 0.0000 212843.4822 0.0000 212843.4822 212843.4822 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 3812.6573 4663.2195 3651.7426 547.9283 -42.2153 1036.0454 0.0000 199066.5222 0.0000 212735.8999 0.0000 212735.8999 212735.8999 0.0000 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 4057.6027 4859.0759 4044.8886 602.2656 -42.2252 1188.6905 0.0000 198388.0141 0.0000 213098.3120 0.0000 213098.3120 213098.3120 0.0000 LINE MINIMIZER BRACKET: DX 0.000230314 0.000230314 DU -107.582 362.412 DUDX -1.49798e+06 563234 2.56929e+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 3758.8180 4618.0163 3585.8741 537.4546 -42.2116 1004.0447 0.0000 199256.1170 0.0000 212718.1130 0.0000 212718.1130 212718.1130 0.0000 LINE MINIMIZER BRACKET: DX 0.000167364 6.29501e-05 DU -125.369 17.7869 DUDX -1.49798e+06 1233.93 563234 LINE MINIMIZER REDUCING GRADIENT FROM 4.04916e+06 TO 4049.16 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 3742.4820 4695.0599 3540.3562 529.9385 -42.1627 1077.1428 0.0000 198645.6102 0.0000 212188.4268 0.0000 212188.4268 212188.4268 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 3797.3930 4819.9100 3766.4163 550.3807 -42.1098 1178.5537 0.0000 198056.4433 0.0000 212126.9872 0.0000 212126.9872 212126.9872 0.0000 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 3923.0545 4992.5102 4260.9114 597.1922 -42.0533 1310.3708 0.0000 197490.0637 0.0000 212532.0495 0.0000 212532.0495 212532.0495 0.0000 LINE MINIMIZER BRACKET: DX 0.000197044 0.000197044 DU -61.4396 405.062 DUDX -1.51634e+06 890914 3.19409e+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 3768.8045 4768.1107 3650.2477 539.6009 -42.1298 1137.5817 0.0000 198272.0972 0.0000 212094.3129 0.0000 212094.3129 212094.3129 0.0000 LINE MINIMIZER BRACKET: DX 0.000124064 7.29801e-05 DU -94.1139 32.6743 DUDX -1.51634e+06 1385.81 890914 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.27377e+06 TO 4273.77 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 3687.5786 4697.8315 3505.5754 517.5131 -42.1014 1043.7512 0.0000 198332.3422 0.0000 211742.4905 0.0000 211742.4905 211742.4905 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 3645.0179 4649.1118 3772.3517 529.3574 -42.0745 965.1737 0.0000 198397.1763 0.0000 211916.1143 0.0000 211916.1143 211916.1143 0.0000 LINE MINIMIZER BRACKET: DX 0.000148643 0.000148643 DU -351.822 173.624 DUDX -4.27377e+06 -489477 2.66822e+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 3678.7896 4689.1989 3521.5722 517.2598 -42.0973 1031.2434 0.0000 198341.6270 0.0000 211737.5936 0.0000 211737.5936 211737.5936 0.0000 LINE MINIMIZER BRACKET: DX 2.19476e-05 0.000126696 DU -4.89692 178.521 DUDX -489477 41017.2 2.66822e+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 3679.6305 4690.0407 3519.5620 517.2520 -42.0977 1032.4794 0.0000 198340.6936 0.0000 211737.5606 0.0000 211737.5606 211737.5606 0.0000 LINE MINIMIZER BRACKET: DX 1.97528e-05 2.19476e-06 DU -4.92996 0.0330366 DUDX -489477 -11361.6 41017.2 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 3679.4490 4689.8593 3519.9867 517.2531 -42.0976 1032.2133 0.0000 198340.8943 0.0000 211737.5580 0.0000 211737.5580 211737.5580 0.0000 LINE MINIMIZER BRACKET: DX 4.7202e-07 1.72274e-06 DU -0.00255278 0.0355894 DUDX -11361.6 -80.7271 41017.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.85921e+06 TO 1859.21 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 3508.6997 4583.5314 3493.5656 505.1709 -42.0458 974.7085 0.0000 198431.3210 0.0000 211454.9512 0.0000 211454.9512 211454.9512 0.0000 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 3393.1821 4499.4256 3546.4778 502.7965 -41.9934 924.6566 0.0000 198524.8812 0.0000 211349.4263 0.0000 211349.4263 211349.4263 0.0000 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 3335.0988 4436.8757 3678.2286 509.7930 -41.9404 881.6591 0.0000 198621.5460 0.0000 211421.2610 0.0000 211421.2610 211421.2610 0.0000 LINE MINIMIZER BRACKET: DX 0.000199639 0.000199639 DU -105.525 71.8346 DUDX -972944 -82711.5 800403 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 3384.7592 4492.2100 3556.1466 503.0817 -41.9882 920.0450 0.0000 198534.4083 0.0000 211348.6626 0.0000 211348.6626 211348.6626 0.0000 LINE MINIMIZER BRACKET: DX 1.99639e-05 0.000179675 DU -0.763742 72.5984 DUDX -82711.5 6212.43 800403 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 3385.5755 4492.9219 3555.1443 503.0489 -41.9887 920.5030 0.0000 198533.4542 0.0000 211348.6592 0.0000 211348.6592 211348.6592 0.0000 LINE MINIMIZER BRACKET: DX 1.79675e-05 1.99639e-06 DU -0.767153 0.00341138 DUDX -82711.5 -2671.06 6212.43 LINE MINIMIZER REDUCING GRADIENT FROM 2.08807e+06 TO 2088.07 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 3264.0301 4400.0011 3470.1686 491.2555 -41.9623 901.0790 0.0000 198602.9845 0.0000 211087.5566 0.0000 211087.5566 211087.5566 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 3173.5676 4324.3694 3441.3633 486.4384 -41.9352 889.6601 0.0000 198676.0329 0.0000 210949.4964 0.0000 210949.4964 210949.4964 0.0000 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 3114.3663 4266.0523 3468.0423 488.4479 -41.9075 886.2356 0.0000 198752.5825 0.0000 210933.8194 0.0000 210933.8194 210933.8194 0.0000 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 3086.6253 4225.1080 3549.4402 497.0976 -41.8790 890.9099 0.0000 198832.5787 0.0000 211039.8807 0.0000 211039.8807 211039.8807 0.0000 LINE MINIMIZER BRACKET: DX 0.000154554 0.000154554 DU -15.6771 106.061 DUDX -496519 293138 1.07802e+06 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 3132.6959 4285.6906 3451.7044 486.9155 -41.9179 886.5702 0.0000 198723.7393 0.0000 210925.3980 0.0000 210925.3980 210925.3980 0.0000 LINE MINIMIZER BRACKET: DX 9.71427e-05 5.74109e-05 DU -24.0984 8.42134 DUDX -496519 138.313 293138 LINE MINIMIZER REDUCING GRADIENT FROM 1.87287e+06 TO 1872.87 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 3092.5164 4197.5356 3408.6934 472.1463 -41.9248 821.7099 0.0000 198725.7877 0.0000 210676.4646 0.0000 210676.4646 210676.4646 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 3076.5859 4128.7802 3465.5172 467.0990 -41.9311 765.9554 0.0000 198732.7436 0.0000 210594.7503 0.0000 210594.7503 210594.7503 0.0000 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 3085.4003 4079.5992 3613.0614 471.3494 -41.9369 718.7568 0.0000 198744.6509 0.0000 210670.8811 0.0000 210670.8811 210670.8811 0.0000 LINE MINIMIZER BRACKET: DX 0.000179845 0.000179845 DU -81.7143 76.1308 DUDX -913434 -4405.27 839683 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 3076.3444 4122.9782 3476.3848 467.1139 -41.9317 760.8584 0.0000 198733.7104 0.0000 210595.4585 0.0000 210595.4585 210595.4585 0.0000 LINE MINIMIZER BRACKET: DX 0.000179845 1.79845e-05 DU -81.7143 0.708207 DUDX -913434 -4405.27 83117.4 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 3076.5506 4128.1912 3466.5633 467.0963 -41.9312 765.4419 0.0000 198732.8379 0.0000 210594.7500 0.0000 210594.7500 210594.7500 0.0000 LINE MINIMIZER BRACKET: DX 1.79845e-06 1.61861e-05 DU -0.000231109 0.708439 DUDX -4405.27 4377.67 83117.4 LINE MINIMIZER REDUCING GRADIENT FROM 2.26142e+06 TO 2261.42 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 3081.4793 4046.4129 3408.0251 453.7940 -41.9183 696.6685 0.0000 198661.6145 0.0000 210306.0760 0.0000 210306.0760 210306.0760 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 3129.4484 3989.4242 3454.4405 449.6367 -41.9038 637.2695 0.0000 198597.8116 0.0000 210216.1271 0.0000 210216.1271 210216.1271 0.0000 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 3221.1699 3957.7357 3587.3066 454.2492 -41.8875 586.7552 0.0000 198541.4344 0.0000 210306.7635 0.0000 210306.7635 210306.7635 0.0000 LINE MINIMIZER BRACKET: DX 0.000172927 0.000172927 DU -89.9488 90.6363 DUDX -1.08253e+06 24200.1 998996 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 3122.6965 3993.9949 3445.5209 449.6500 -41.9053 642.8024 0.0000 198603.8589 0.0000 210216.6183 0.0000 210216.6183 210216.6183 0.0000 LINE MINIMIZER BRACKET: DX 1.72927e-05 0.000172927 DU -0.491225 90.6363 DUDX -81203.1 24200.1 998996 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 3127.8567 3990.4531 3452.3110 449.6320 -41.9041 638.5343 0.0000 198599.1959 0.0000 210216.0788 0.0000 210216.0788 210216.0788 0.0000 LINE MINIMIZER BRACKET: DX 1.33152e-05 3.9775e-06 DU -0.539563 0.0483381 DUDX -81203.1 76.9817 24200.1 LINE MINIMIZER REDUCING GRADIENT FROM 2.94617e+06 TO 2946.17 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 3166.9452 3922.6505 3363.8624 442.0428 -41.8352 605.2583 0.0000 198457.8995 0.0000 209916.8234 0.0000 209916.8234 209916.8234 0.0000 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 3253.4792 3891.4902 3477.1298 451.4777 -41.7613 585.5364 0.0000 198328.8219 0.0000 209946.1739 0.0000 209946.1739 209946.1739 0.0000 LINE MINIMIZER BRACKET: DX 0.000165167 0.000165167 DU -299.255 29.3505 DUDX -2.94617e+06 -753349 1.0515e+06 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 3196.1021 3905.5463 3388.9773 443.9444 -41.8059 595.6457 0.0000 198404.1939 0.0000 209892.6038 0.0000 209892.6038 209892.6038 0.0000 LINE MINIMIZER BRACKET: DX 6.68216e-05 9.83456e-05 DU -24.2196 53.5701 DUDX -753349 18511.9 1.0515e+06 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 3192.8330 3906.9840 3385.1055 443.6335 -41.8089 596.5073 0.0000 198409.4747 0.0000 209892.7292 0.0000 209892.7292 209892.7292 0.0000 LINE MINIMIZER BRACKET: DX 6.68216e-06 9.83456e-05 DU -0.125364 53.5701 DUDX -56034.6 18511.9 1.0515e+06 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 3195.2829 3905.8977 3387.9888 443.8647 -41.8066 595.8576 0.0000 198405.5043 0.0000 209892.5893 0.0000 209892.5893 209892.5893 0.0000 LINE MINIMIZER BRACKET: DX 5.02278e-06 1.65938e-06 DU -0.139836 0.0144718 DUDX -56034.6 53.4312 18511.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.07224e+06 TO 2072.24 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 3162.9751 3845.5510 3336.6140 431.2173 -41.7277 590.4070 0.0000 198200.4804 0.0000 209525.5172 0.0000 209525.5172 209525.5172 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 3184.5294 3825.0763 3404.7906 433.9062 -41.6421 610.7385 0.0000 198009.4702 0.0000 209426.8691 0.0000 209426.8691 209426.8691 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 3260.8389 3844.1280 3593.9529 451.8152 -41.5498 661.1454 0.0000 197833.0498 0.0000 209603.3804 0.0000 209603.3804 209603.3804 0.0000 LINE MINIMIZER BRACKET: DX 0.000244434 0.000244434 DU -98.6481 176.511 DUDX -956804 153773 1.29716e+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 3178.3273 3825.5428 3388.2193 432.6277 -41.6543 606.2641 0.0000 198034.9660 0.0000 209424.2930 0.0000 209424.2930 209424.2930 0.0000 LINE MINIMIZER BRACKET: DX 0.000210714 3.37198e-05 DU -101.224 2.57614 DUDX -956804 -947.233 153773 LINE MINIMIZER REDUCING GRADIENT FROM 2.25608e+06 TO 2256.08 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 3263.8361 3800.9509 3314.9585 425.2961 -41.5167 499.5682 0.0000 197762.1231 0.0000 209025.2161 0.0000 209025.2161 209025.2161 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 3477.8987 3841.4338 3449.6086 441.2653 -41.3692 427.6650 0.0000 197510.3867 0.0000 209106.8888 0.0000 209106.8888 209106.8888 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.36615 LDB: ============== END OF LOAD BALANCING =============== 2.36618 LDB: =============== DONE WITH MIGRATION ================ 2.36628 LINE MINIMIZER BRACKET: DX 0.00028106 0.00028106 DU -399.077 81.6727 DUDX -2.25608e+06 -563389 1.13951e+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 0.0221296 s/step 0.25613 days/ns 81.0859 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 3320.0654 3807.0953 3336.5870 428.0035 -41.4691 472.1959 0.0000 197676.6834 0.0000 208999.1615 0.0000 208999.1615 208999.1615 0.0000 LINE MINIMIZER BRACKET: DX 9.27108e-05 0.000188349 DU -26.0546 107.727 DUDX -563389 1172.7 1.13951e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.1145e+06 TO 2114.5 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 3314.5524 3827.7156 3290.0023 416.9578 -41.3350 485.7828 0.0000 197398.6560 0.0000 208692.3319 0.0000 208692.3319 208692.3319 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 3396.4035 3896.3747 3498.5443 431.4402 -41.1956 522.2098 0.0000 197136.6140 0.0000 208840.3909 0.0000 208840.3909 208840.3909 0.0000 LINE MINIMIZER BRACKET: DX 0.000256657 0.000256657 DU -306.83 148.059 DUDX -2.1145e+06 -296864 1.43275e+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 3322.2183 3835.9756 3308.1311 417.6512 -41.3117 490.3117 0.0000 197352.9863 0.0000 208685.9624 0.0000 208685.9624 208685.9624 0.0000 LINE MINIMIZER BRACKET: DX 4.36013e-05 0.000213056 DU -6.36942 154.429 DUDX -296864 4217.06 1.43275e+06 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 3321.3381 3835.0873 3305.9880 417.5488 -41.3141 489.8290 0.0000 197357.5321 0.0000 208686.0091 0.0000 208686.0091 208686.0091 0.0000 LINE MINIMIZER BRACKET: DX 4.36013e-06 0.000213056 DU -0.046702 154.429 DUDX -25765.9 4217.06 1.43275e+06 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 3322.0925 3835.8493 3307.8239 417.6363 -41.3121 490.2431 0.0000 197353.6274 0.0000 208685.9604 0.0000 208685.9604 208685.9604 0.0000 LINE MINIMIZER BRACKET: DX 3.74429e-06 6.15846e-07 DU -0.048716 0.00201393 DUDX -25765.9 -16.2844 4217.06 LINE MINIMIZER REDUCING GRADIENT FROM 1.69769e+06 TO 1697.69 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 3215.3306 3853.6942 3284.5238 409.4333 -41.2156 586.0548 0.0000 197037.5937 0.0000 208345.4149 0.0000 208345.4149 208345.4149 0.0000 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 3173.9628 3904.1334 3364.4942 413.6111 -41.1156 703.7048 0.0000 196732.6992 0.0000 208251.4899 0.0000 208251.4899 208251.4899 0.0000 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 3199.7859 3986.7307 3551.2885 430.6406 -41.0126 846.9586 0.0000 196440.2509 0.0000 208414.6427 0.0000 208414.6427 208414.6427 0.0000 LINE MINIMIZER BRACKET: DX 0.000271913 0.000271913 DU -93.925 163.153 DUDX -805691 120791 1.08643e+06 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 3175.5736 3895.7763 3348.1765 412.3568 -41.1287 687.1107 0.0000 196771.5213 0.0000 208249.3864 0.0000 208249.3864 208249.3864 0.0000 LINE MINIMIZER BRACKET: DX 0.000236688 3.52248e-05 DU -96.0284 2.10343 DUDX -805691 -1228.56 120791 LINE MINIMIZER REDUCING GRADIENT FROM 2.65549e+06 TO 2655.49 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 3221.9664 3923.6911 3293.7214 414.3842 -41.0261 658.0676 0.0000 196436.6139 0.0000 207907.4186 0.0000 207907.4186 207907.4186 0.0000 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 3301.9442 3978.1362 3339.0698 426.9315 -40.9190 657.2801 0.0000 196112.7577 0.0000 207775.2005 0.0000 207775.2005 207775.2005 0.0000 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 3415.8804 4059.0183 3494.1558 449.9690 -40.8075 683.0563 0.0000 195800.2070 0.0000 207861.4792 0.0000 207861.4792 207861.4792 0.0000 LINE MINIMIZER BRACKET: DX 0.000167226 0.000167226 DU -132.218 86.2787 DUDX -1.4294e+06 -141089 1.17415e+06 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 3312.5372 3985.5554 3350.3822 428.9061 -40.9072 658.7861 0.0000 196078.6691 0.0000 207773.9288 0.0000 207773.9288 207773.9288 0.0000 LINE MINIMIZER BRACKET: DX 1.79548e-05 0.000149271 DU -1.2717 87.5504 DUDX -141089 -461.024 1.17415e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.05909e+06 TO 3059.09 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 3313.0360 4018.2627 3297.5222 426.3585 -40.8220 699.3185 0.0000 195722.8007 0.0000 207436.4765 0.0000 207436.4765 207436.4765 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 3353.4341 4073.4403 3318.4899 433.6707 -40.7328 756.5738 0.0000 195376.8371 0.0000 207271.7130 0.0000 207271.7130 207271.7130 0.0000 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 3433.4122 4151.4337 3412.0434 450.3704 -40.6396 831.8008 0.0000 195041.3656 0.0000 207279.7864 0.0000 207279.7864 207279.7864 0.0000 LINE MINIMIZER BRACKET: DX 0.000139651 0.000139651 DU -164.763 8.07343 DUDX -1.79858e+06 -560993 676310 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 3384.7939 4105.9438 3352.0164 440.1047 -40.6910 788.3509 0.0000 195223.4415 0.0000 207253.9601 0.0000 207253.9601 207253.9601 0.0000 LINE MINIMIZER BRACKET: DX 6.33021e-05 7.63489e-05 DU -17.7529 25.8264 DUDX -560993 141.595 676310 LINE MINIMIZER REDUCING GRADIENT FROM 2.43877e+06 TO 2438.77 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 3277.0479 4146.1887 3324.8397 443.7609 -40.6203 964.7917 0.0000 194817.9147 0.0000 206933.9233 0.0000 206933.9233 206933.9233 0.0000 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 3219.2073 4209.0896 3400.9251 457.4641 -40.5457 1173.9879 0.0000 194422.7171 0.0000 206842.8454 0.0000 206842.8454 206842.8454 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.79872 LDB: ============== END OF LOAD BALANCING =============== 2.79874 LDB: =============== DONE WITH MIGRATION ================ 2.79877 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 3211.3469 4294.5531 3591.3792 481.7630 -40.4675 1423.0140 0.0000 194038.5910 0.0000 207000.1796 0.0000 207000.1796 207000.1796 0.0000 LINE MINIMIZER BRACKET: DX 0.000176941 0.000176941 DU -91.0779 157.334 DUDX -1.18009e+06 169744 1.6209e+06 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 3223.6697 4200.0630 3385.4751 455.1984 -40.5551 1146.0464 0.0000 194471.1322 0.0000 206841.0298 0.0000 206841.0298 206841.0298 0.0000 LINE MINIMIZER BRACKET: DX 0.000155002 2.19399e-05 DU -92.8936 1.8156 DUDX -1.18009e+06 -3954 169744 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 3223.1889 4200.9501 3386.9410 455.4177 -40.5542 1148.8136 0.0000 194466.2833 0.0000 206841.0403 0.0000 206841.0403 206841.0403 0.0000 LINE MINIMIZER BRACKET: DX 0.000155002 2.19399e-06 DU -92.8936 0.0105762 DUDX -1.18009e+06 -3954 13335.9 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 3223.5607 4200.2626 3385.8039 455.2477 -40.5549 1146.6694 0.0000 194470.0397 0.0000 206841.0290 0.0000 206841.0290 206841.0290 0.0000 LINE MINIMIZER BRACKET: DX 4.9433e-07 1.69966e-06 DU -0.000744177 0.0113203 DUDX -3954 -59.938 13335.9 LINE MINIMIZER REDUCING GRADIENT FROM 3.14049e+06 TO 3140.49 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 3217.4929 4262.7600 3353.0063 466.1329 -40.4866 1260.7306 0.0000 194016.1562 0.0000 206535.7925 0.0000 206535.7925 206535.7925 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 3249.2212 4349.9651 3484.9955 492.1803 -40.4158 1393.7041 0.0000 193575.0041 0.0000 206504.6544 0.0000 206504.6544 206504.6544 0.0000 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 3317.5260 4463.0811 3733.9826 531.1751 -40.3423 1547.0601 0.0000 193147.5020 0.0000 206699.9848 0.0000 206699.9848 206699.9848 0.0000 LINE MINIMIZER BRACKET: DX 0.000143257 0.000143257 DU -31.138 195.33 DUDX -1.13008e+06 627828 2.05072e+06 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 3233.1247 4314.6247 3419.6848 480.8581 -40.4424 1342.0301 0.0000 193737.3165 0.0000 206487.1966 0.0000 206487.1966 206487.1966 0.0000 LINE MINIMIZER BRACKET: DX 9.00495e-05 5.32078e-05 DU -48.5959 17.4579 DUDX -1.13008e+06 21122.4 627828 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 3230.9017 4308.9921 3410.3898 479.1282 -40.4468 1333.5558 0.0000 193764.9679 0.0000 206487.4887 0.0000 206487.4887 206487.4887 0.0000 LINE MINIMIZER BRACKET: DX 9.00495e-06 5.32078e-05 DU -0.29211 17.4579 DUDX -86250.6 21122.4 627828 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 3232.6749 4313.5062 3417.8097 480.5126 -40.4433 1340.3530 0.0000 193742.7646 0.0000 206487.1777 0.0000 206487.1777 206487.1777 0.0000 LINE MINIMIZER BRACKET: DX 7.22935e-06 1.7756e-06 DU -0.31098 0.0188701 DUDX -86250.6 71.981 21122.4 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.5482e+06 TO 3548.2 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 3293.8121 4300.9639 3363.6009 464.5376 -40.4708 1169.3904 0.0000 193688.4705 0.0000 206240.3045 0.0000 206240.3045 206240.3045 0.0000 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 3400.3045 4302.6987 3689.0478 473.1597 -40.4987 1040.7497 0.0000 193636.1198 0.0000 206501.5814 0.0000 206501.5814 206501.5814 0.0000 LINE MINIMIZER BRACKET: DX 0.000150995 0.000150995 DU -246.873 261.277 DUDX -3.5482e+06 205968 3.08537e+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 3285.6620 4301.6222 3349.8370 464.9245 -40.4680 1184.3568 0.0000 193693.8130 0.0000 206239.7476 0.0000 206239.7476 206239.7476 0.0000 LINE MINIMIZER BRACKET: DX 0.000135896 1.50995e-05 DU -247.43 0.556866 DUDX -3.5482e+06 -134024 205968 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 3288.8039 4301.3477 3354.7752 464.7427 -40.4691 1178.4376 0.0000 193691.7162 0.0000 206239.3541 0.0000 206239.3541 206239.3541 0.0000 LINE MINIMIZER BRACKET: DX 5.92059e-06 9.17895e-06 DU -0.393576 0.950443 DUDX -134024 657.892 205968 LINE MINIMIZER REDUCING GRADIENT FROM 1.68184e+06 TO 1681.84 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 3312.7325 4293.8901 3347.4672 466.6250 -40.5019 1059.6945 0.0000 193537.2782 0.0000 205977.1856 0.0000 205977.1856 205977.1856 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 3463.0626 4328.6139 3543.8958 487.7398 -40.5329 968.3362 0.0000 193388.4962 0.0000 206139.6115 0.0000 206139.6115 206139.6115 0.0000 LINE MINIMIZER BRACKET: DX 0.0002922 0.0002922 DU -262.168 162.426 DUDX -1.68184e+06 -135832 1.22173e+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 3322.0158 4295.4519 3358.9019 467.9138 -40.5051 1049.4015 0.0000 193522.1442 0.0000 205975.3240 0.0000 205975.3240 205975.3240 0.0000 LINE MINIMIZER BRACKET: DX 2.922e-05 0.00026298 DU -1.86165 164.288 DUDX -135832 8028.25 1.22173e+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 3321.0305 4295.2767 3357.6688 467.7764 -40.5048 1050.4187 0.0000 193523.6554 0.0000 205975.3218 0.0000 205975.3218 205975.3218 0.0000 LINE MINIMIZER BRACKET: DX 2.6298e-05 2.922e-06 DU -1.86387 0.00222155 DUDX -135832 -6251.29 8028.25 LINE MINIMIZER REDUCING GRADIENT FROM 1.74783e+06 TO 1747.83 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 3232.5712 4291.4041 3320.5575 462.5605 -40.5435 1119.6651 0.0000 193302.5289 0.0000 205688.7438 0.0000 205688.7438 205688.7438 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 3226.0387 4324.3182 3381.8509 468.5475 -40.5810 1221.4652 0.0000 193089.2639 0.0000 205670.9033 0.0000 205670.9033 205670.9033 0.0000 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 3303.5750 4393.8245 3546.3067 486.8609 -40.6174 1359.6671 0.0000 192884.3487 0.0000 205933.9656 0.0000 205933.9656 205933.9656 0.0000 LINE MINIMIZER BRACKET: DX 0.000238594 0.000238594 DU -17.8405 263.062 DUDX -646203 504940 1.70996e+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 3218.6734 4305.4715 3342.7379 464.4957 -40.5648 1172.9180 0.0000 193181.1626 0.0000 205644.8944 0.0000 205644.8944 205644.8944 0.0000 LINE MINIMIZER BRACKET: DX 0.000134684 0.00010391 DU -43.8494 26.009 DUDX -646203 -2524.37 504940 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 3218.6973 4307.0432 3345.7797 464.7986 -40.5665 1177.4735 0.0000 193171.9034 0.0000 205645.1292 0.0000 205645.1292 205645.1292 0.0000 LINE MINIMIZER BRACKET: DX 0.000134684 1.0391e-05 DU -43.8494 0.234837 DUDX -646203 -2524.37 47741 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 3218.6687 4305.6256 3343.0334 464.5250 -40.5650 1173.3706 0.0000 193180.2360 0.0000 205644.8944 0.0000 205644.8944 205644.8944 0.0000 LINE MINIMIZER BRACKET: DX 0.000134684 1.0391e-06 DU -43.8494 1.12345e-05 DUDX -646203 -2524.37 2498.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.83947e+06 TO 1839.47 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 3235.9486 4313.1719 3319.3141 449.8569 -40.6311 1183.9413 0.0000 192946.0044 0.0000 205407.6060 0.0000 205407.6060 205407.6060 0.0000 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 3285.2209 4346.7147 3404.9091 445.5895 -40.6963 1208.4998 0.0000 192720.4768 0.0000 205370.7146 0.0000 205370.7146 205370.7146 0.0000 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 3366.9340 4407.0527 3581.2714 451.2883 -40.7606 1247.1936 0.0000 192503.7124 0.0000 205516.6917 0.0000 205516.6917 205516.6917 0.0000 LINE MINIMIZER BRACKET: DX 0.000188586 0.000188586 DU -36.8914 145.977 DUDX -711541 306859 1.22306e+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 3266.7614 4333.6647 3368.2130 445.8087 -40.6765 1199.5143 0.0000 192788.4133 0.0000 205361.6989 0.0000 205361.6989 205361.6989 0.0000 LINE MINIMIZER BRACKET: DX 0.000131002 5.75835e-05 DU -45.9071 9.01568 DUDX -711541 4771.6 306859 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 3262.9822 4331.0427 3361.1154 445.9901 -40.6720 1197.6531 0.0000 192803.9822 0.0000 205362.0938 0.0000 205362.0938 205362.0938 0.0000 LINE MINIMIZER BRACKET: DX 1.31002e-05 5.75835e-05 DU -0.394872 9.01568 DUDX -65174 4771.6 306859 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 3266.3764 4333.3967 3367.4820 445.8246 -40.6760 1199.3252 0.0000 192789.9678 0.0000 205361.6967 0.0000 205361.6967 205361.6967 0.0000 LINE MINIMIZER BRACKET: DX 1.17902e-05 1.31002e-06 DU -0.397082 0.00221027 DUDX -65174 -2203.85 4771.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.77825e+06 TO 1778.25 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 3387.8625 4363.3284 3322.1167 455.5726 -40.7690 1118.9642 0.0000 192545.7824 0.0000 205152.8576 0.0000 205152.8576 205152.8576 0.0000 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 3571.7505 4418.8469 3374.5755 475.0935 -40.8616 1058.8363 0.0000 192310.5098 0.0000 205168.7508 0.0000 205168.7508 205168.7508 0.0000 LINE MINIMIZER BRACKET: DX 0.0001829 0.0001829 DU -208.839 15.8933 DUDX -1.77825e+06 -514222 672450 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 3458.9667 4383.9408 3333.1345 462.8150 -40.8087 1090.9184 0.0000 192444.0574 0.0000 205133.0241 0.0000 205133.0241 205133.0241 0.0000 LINE MINIMIZER BRACKET: DX 7.82301e-05 0.00010467 DU -19.8335 35.7268 DUDX -514222 4741.23 672450 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 3451.3460 4381.6690 3331.2440 462.0141 -40.8047 1093.5624 0.0000 192454.1562 0.0000 205133.1869 0.0000 205133.1869 205133.1869 0.0000 LINE MINIMIZER BRACKET: DX 7.82301e-06 0.00010467 DU -0.162832 35.7268 DUDX -46470.4 4741.23 672450 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 3458.1996 4383.7115 3332.9377 462.7341 -40.8083 1091.1812 0.0000 192445.0663 0.0000 205133.0221 0.0000 205133.0221 205133.0221 0.0000 LINE MINIMIZER BRACKET: DX 7.04071e-06 7.82301e-07 DU -0.164762 0.00192984 DUDX -46470.4 -371.902 4741.23 LINE MINIMIZER REDUCING GRADIENT FROM 1.22651e+06 TO 1226.51 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 3491.5243 4419.0025 3333.7716 467.4385 -40.9338 1119.0921 0.0000 192172.2283 0.0000 204962.1235 0.0000 204962.1235 204962.1235 0.0000 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 3582.3990 4484.6662 3497.6683 488.9415 -41.0567 1159.6079 0.0000 191911.0583 0.0000 205083.2845 0.0000 205083.2845 205083.2845 0.0000 LINE MINIMIZER BRACKET: DX 0.000274296 0.000274296 DU -170.899 121.161 DUDX -1.22651e+06 -75920.4 949731 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 3498.0097 4424.2003 3343.2096 468.8535 -40.9462 1122.5780 0.0000 192145.5845 0.0000 204961.4895 0.0000 204961.4895 204961.4895 0.0000 LINE MINIMIZER BRACKET: DX 2.74296e-05 0.000246866 DU -0.634058 121.795 DUDX -75920.4 29512.8 949731 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 3496.1332 4422.7123 3340.4017 468.4399 -40.9428 1121.5879 0.0000 192153.0435 0.0000 204961.3757 0.0000 204961.3757 204961.3757 0.0000 LINE MINIMIZER BRACKET: DX 1.97387e-05 7.69092e-06 DU -0.747788 0.11373 DUDX -75920.4 34.1498 29512.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.25745e+06 TO 1257.45 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 3426.9903 4450.4646 3338.6357 463.5371 -41.0104 1221.6315 0.0000 191936.3522 0.0000 204796.6008 0.0000 204796.6008 204796.6008 0.0000 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 3396.9574 4500.8038 3430.0343 466.7964 -41.0750 1339.8980 0.0000 191728.7303 0.0000 204822.1451 0.0000 204822.1451 204822.1451 0.0000 LINE MINIMIZER BRACKET: DX 0.00021509 0.00021509 DU -164.775 25.5442 DUDX -1.25745e+06 -322029 555038 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 3411.4638 4466.2442 3361.4974 463.7866 -41.0344 1262.5983 0.0000 191859.4604 0.0000 204784.0163 0.0000 204784.0163 204784.0163 0.0000 LINE MINIMIZER BRACKET: DX 7.85697e-05 0.000136521 DU -12.5845 38.1288 DUDX -322029 1358.87 555038 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 3412.7811 4464.5309 3358.6553 463.7127 -41.0320 1258.3892 0.0000 191867.0948 0.0000 204784.1321 0.0000 204784.1321 204784.1321 0.0000 LINE MINIMIZER BRACKET: DX 7.85697e-06 0.000136521 DU -0.115767 38.1288 DUDX -30879.4 1358.87 555038 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 3411.5932 4466.0715 3361.2077 463.7787 -41.0341 1262.1762 0.0000 191860.2235 0.0000 204784.0167 0.0000 204784.0167 204784.0167 0.0000 LINE MINIMIZER BRACKET: DX 7.85697e-07 0.000136521 DU -0.000430512 38.1288 DUDX -1862.95 1358.87 555038 LINE MINIMIZER REDUCING GRADIENT FROM 1.07316e+06 TO 1073.16 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 3420.9802 4510.4866 3342.8489 464.4606 -41.0363 1259.1899 0.0000 191651.7836 0.0000 204608.7135 0.0000 204608.7135 204608.7135 0.0000 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 3473.9572 4582.4194 3407.6429 474.7018 -41.0356 1265.8067 0.0000 191453.4988 0.0000 204616.9912 0.0000 204616.9912 204616.9912 0.0000 LINE MINIMIZER BRACKET: DX 0.000254009 0.000254009 DU -175.303 8.27777 DUDX -1.07316e+06 -323971 384365 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 3439.5888 4539.7791 3362.3868 467.9715 -41.0363 1261.0237 0.0000 191560.4481 0.0000 204590.1616 0.0000 204590.1616 204590.1616 0.0000 LINE MINIMIZER BRACKET: DX 0.000115396 0.000138612 DU -18.5519 26.8297 DUDX -323971 1402.77 384365 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 3437.3208 4536.5953 3359.6789 467.5335 -41.0363 1260.7520 0.0000 191569.4873 0.0000 204590.3315 0.0000 204590.3315 204590.3315 0.0000 LINE MINIMIZER BRACKET: DX 1.15396e-05 0.000138612 DU -0.169962 26.8297 DUDX -30855.9 1402.77 384365 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 3439.3579 4539.4582 3362.1085 467.9268 -41.0363 1260.9956 0.0000 191561.3515 0.0000 204590.1623 0.0000 204590.1623 204590.1623 0.0000 LINE MINIMIZER BRACKET: DX 1.15396e-06 0.000138612 DU -0.000703411 26.8297 DUDX -1820.44 1402.77 384365 LINE MINIMIZER REDUCING GRADIENT FROM 1.03846e+06 TO 1038.46 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 3460.1025 4581.1615 3357.6553 469.5096 -41.0088 1255.8306 0.0000 191348.9406 0.0000 204432.1914 0.0000 204432.1914 204432.1914 0.0000 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 3521.1626 4649.8893 3455.5497 482.5278 -40.9768 1266.5459 0.0000 191146.6657 0.0000 204481.3643 0.0000 204481.3643 204481.3643 0.0000 LINE MINIMIZER BRACKET: DX 0.000258105 0.000258105 DU -157.971 49.1729 DUDX -1.03846e+06 -209651 589881 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 3472.1986 4596.5524 3373.4278 471.8117 -41.0008 1257.1590 0.0000 191294.9678 0.0000 204425.1166 0.0000 204425.1166 204425.1166 0.0000 LINE MINIMIZER BRACKET: DX 6.76118e-05 0.000190493 DU -7.07484 56.2477 DUDX -209651 288.412 589881 LINE MINIMIZER REDUCING GRADIENT FROM 1.02089e+06 TO 1020.89 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 3417.8526 4638.1864 3375.3707 470.8688 -40.9965 1350.9267 0.0000 191052.9577 0.0000 204265.1664 0.0000 204265.1664 204265.1664 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 3408.6466 4708.1855 3477.5518 479.7893 -40.9879 1457.2116 0.0000 190821.7161 0.0000 204312.1131 0.0000 204312.1131 204312.1131 0.0000 LINE MINIMIZER BRACKET: DX 0.000261625 0.000261625 DU -159.95 46.9467 DUDX -1.02089e+06 -222447 587693 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 3410.7555 4654.7277 3393.2793 472.3356 -40.9946 1379.0443 0.0000 190987.8687 0.0000 204257.0165 0.0000 204257.0165 204257.0165 0.0000 LINE MINIMIZER BRACKET: DX 7.24053e-05 0.00018922 DU -8.1499 55.0966 DUDX -222447 -2141.65 587693 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 3409.4721 4659.4080 3399.2465 472.8444 -40.9940 1386.5530 0.0000 190970.9950 0.0000 204257.5250 0.0000 204257.5250 204257.5250 0.0000 LINE MINIMIZER BRACKET: DX 7.24053e-05 1.8922e-05 DU -8.1499 0.508543 DUDX -222447 -2141.65 55950.3 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 3410.6165 4655.1890 3393.8519 472.3842 -40.9945 1379.7922 0.0000 190986.1786 0.0000 204257.0178 0.0000 204257.0178 204257.0178 0.0000 LINE MINIMIZER BRACKET: DX 7.24053e-05 1.8922e-06 DU -8.1499 0.00130218 DUDX -222447 -2141.65 3658.15 LINE MINIMIZER REDUCING GRADIENT FROM 1.11997e+06 TO 1119.97 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 3417.2811 4711.0981 3376.7333 477.6989 -41.0286 1463.0309 0.0000 190698.6113 0.0000 204103.4251 0.0000 204103.4251 204103.4251 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 3465.0137 4792.7009 3502.1813 493.2172 -41.0579 1562.5939 0.0000 190422.7632 0.0000 204197.4122 0.0000 204197.4122 204197.4122 0.0000 LINE MINIMIZER BRACKET: DX 0.000243503 0.000243503 DU -153.593 93.9871 DUDX -1.11997e+06 -132681 909001 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 3421.0978 4720.1051 3384.5731 479.1054 -41.0326 1474.8177 0.0000 190662.6672 0.0000 204101.3337 0.0000 204101.3337 204101.3337 0.0000 LINE MINIMIZER BRACKET: DX 3.11459e-05 0.000212357 DU -2.09138 96.0785 DUDX -132681 -1433.64 909001 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 3424.0848 4726.4867 3391.2825 480.1610 -41.0353 1483.0087 0.0000 190638.2703 0.0000 204102.2589 0.0000 204102.2589 204102.2589 0.0000 LINE MINIMIZER BRACKET: DX 3.11459e-05 2.12357e-05 DU -2.09138 0.925135 DUDX -132681 -1433.64 88574 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 3421.3825 4720.7345 3385.1941 479.2074 -41.0328 1475.6311 0.0000 190660.2238 0.0000 204101.3405 0.0000 204101.3405 204101.3405 0.0000 LINE MINIMIZER BRACKET: DX 3.11459e-05 2.12357e-06 DU -2.09138 0.0067642 DUDX -132681 -1433.64 7549.28 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 3421.1418 4720.2026 3384.6687 479.1212 -41.0326 1474.9439 0.0000 190662.2883 0.0000 204101.3338 0.0000 204101.3338 204101.3338 0.0000 LINE MINIMIZER BRACKET: DX 3.11459e-05 3.2956e-07 DU -2.09138 9.90381e-05 DUDX -132681 -1433.64 -39.818 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 3421.0978 4720.1051 3384.5731 479.1054 -41.0326 1474.8177 0.0000 190662.6672 0.0000 204101.3337 0.0000 204101.3337 204101.3337 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1.15709e+06 TO 1157.09 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 3507.5184 4762.1444 3391.6643 479.4659 -41.0652 1473.2492 0.0000 190375.6356 0.0000 203948.6129 0.0000 203948.6129 203948.6129 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 3619.8410 4822.6511 3498.7619 489.3913 -41.0929 1485.0522 0.0000 190097.2872 0.0000 203971.8917 0.0000 203971.8917 203971.8917 0.0000 LINE MINIMIZER BRACKET: DX 0.00020886 0.00020886 DU -152.721 23.2788 DUDX -1.15709e+06 -306310 525135 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 3545.7087 4782.1659 3419.5414 481.9944 -41.0759 1476.0328 0.0000 190272.5913 0.0000 203936.9586 0.0000 203936.9586 203936.9586 0.0000 LINE MINIMIZER BRACKET: DX 7.65691e-05 0.000132291 DU -11.6543 34.9331 DUDX -306310 1313.45 525135 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 3541.7338 4780.0517 3416.1529 481.6836 -41.0749 1475.6740 0.0000 190282.8447 0.0000 203937.0659 0.0000 203937.0659 203937.0659 0.0000 LINE MINIMIZER BRACKET: DX 7.65691e-06 0.000132291 DU -0.10733 34.9331 DUDX -29303.2 1313.45 525135 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 3545.3097 4781.9533 3419.1966 481.9627 -41.0758 1475.9962 0.0000 190273.6157 0.0000 203936.9584 0.0000 203936.9584 203936.9584 0.0000 LINE MINIMIZER BRACKET: DX 6.89122e-06 7.65691e-07 DU -0.107546 0.000215401 DUDX -29303.2 -1746.85 1313.45 LINE MINIMIZER REDUCING GRADIENT FROM 1.37169e+06 TO 1371.69 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 3615.4269 4826.6245 3404.1870 481.1997 -41.1140 1488.3595 0.0000 190001.7912 0.0000 203776.4748 0.0000 203776.4748 203776.4748 0.0000 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 3710.9627 4887.1540 3440.1739 485.4242 -41.1465 1508.1952 0.0000 189737.3530 0.0000 203728.1166 0.0000 203728.1166 203728.1166 0.0000 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 3832.1199 4963.8009 3526.7539 494.4330 -41.1734 1535.9164 0.0000 189481.0112 0.0000 203792.8619 0.0000 203792.8619 203792.8619 0.0000 LINE MINIMIZER BRACKET: DX 0.000161046 0.000161046 DU -48.3583 64.7454 DUDX -649202 49949.7 754777 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 3700.2630 4880.3799 3434.2912 484.7833 -41.1435 1505.8646 0.0000 189763.4399 0.0000 203727.8784 0.0000 203727.8784 203727.8784 0.0000 LINE MINIMIZER BRACKET: DX 0.000144941 1.61046e-05 DU -48.5964 0.238136 DUDX -649202 -20336.6 49949.7 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 3703.3343 4882.3244 3435.9421 484.9639 -41.1444 1506.5313 0.0000 189755.8784 0.0000 203727.8300 0.0000 203727.8300 203727.8300 0.0000 LINE MINIMIZER BRACKET: DX 4.6623e-06 1.14423e-05 DU -0.0483797 0.286516 DUDX -20336.6 2.28393 49949.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.2703e+06 TO 1270.3 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 3700.6275 4929.4374 3405.7107 488.7889 -41.1655 1580.1005 0.0000 189517.7196 0.0000 203581.2190 0.0000 203581.2190 203581.2190 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 3720.7708 4989.3956 3436.3437 498.7187 -41.1831 1665.5103 0.0000 189285.9910 0.0000 203555.5471 0.0000 203555.5471 203555.5471 0.0000 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 3763.6832 5062.3031 3528.4087 514.8093 -41.1971 1764.3067 0.0000 189060.8751 0.0000 203653.1891 0.0000 203653.1891 203653.1891 0.0000 LINE MINIMIZER BRACKET: DX 0.000162295 0.000162295 DU -25.6719 97.642 DUDX -533805 219785 985819 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 3712.5678 4970.6325 3421.1067 495.1988 -41.1783 1639.3718 0.0000 189352.6814 0.0000 203550.3807 0.0000 203550.3807 203550.3807 0.0000 LINE MINIMIZER BRACKET: DX 0.000115108 4.71867e-05 DU -30.8383 5.16641 DUDX -533805 -636.769 219785 LINE MINIMIZER REDUCING GRADIENT FROM 1.02979e+06 TO 1029.79 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 3685.0020 4992.6822 3410.2211 501.3904 -41.1937 1685.4607 0.0000 189162.1376 0.0000 203395.7003 0.0000 203395.7003 203395.7003 0.0000 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 3671.3258 5024.3792 3440.0104 512.4606 -41.2065 1737.3888 0.0000 188977.0768 0.0000 203321.4350 0.0000 203321.4350 203321.4350 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.52819 LDB: ============== END OF LOAD BALANCING =============== 4.52823 LDB: =============== DONE WITH MIGRATION ================ 4.52836 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 0.021601 s/step 0.250012 days/ns 81.0859 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 3671.8426 5065.8444 3509.9920 528.5001 -41.2168 1795.6724 0.0000 188798.1498 0.0000 203328.7844 0.0000 203328.7844 203328.7844 0.0000 LINE MINIMIZER BRACKET: DX 0.000188941 0.000188941 DU -74.2652 7.34932 DUDX -606773 -178352 257446 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 3669.7949 5040.2112 3463.9037 518.4380 -41.2110 1760.5115 0.0000 188902.8474 0.0000 203314.4957 0.0000 203314.4957 203314.4957 0.0000 LINE MINIMIZER BRACKET: DX 7.75559e-05 0.000111385 DU -6.9393 14.2886 DUDX -178352 -406.245 257446 LINE MINIMIZER REDUCING GRADIENT FROM 1.81197e+06 TO 1811.97 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 3695.3828 5057.7850 3434.2035 518.3920 -41.2289 1718.3022 0.0000 188747.3003 0.0000 203130.1369 0.0000 203130.1369 203130.1369 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 3734.6474 5084.1677 3439.6575 522.6357 -41.2442 1684.5870 0.0000 188598.2552 0.0000 203022.7064 0.0000 203022.7064 203022.7064 0.0000 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 3788.4155 5119.4950 3480.2802 531.2313 -41.2568 1659.0463 0.0000 188456.0498 0.0000 202993.2612 0.0000 202993.2612 202993.2612 0.0000 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 3857.7073 5163.9129 3555.8545 544.2348 -41.2668 1641.4692 0.0000 188320.9832 0.0000 203042.8951 0.0000 203042.8951 203042.8951 0.0000 LINE MINIMIZER BRACKET: DX 0.000124587 0.000124587 DU -29.4452 49.6339 DUDX -550434 79273.3 719361 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 3780.8334 5114.5623 3473.2541 529.9109 -41.2554 1661.8133 0.0000 188473.5265 0.0000 202992.6452 0.0000 202992.6452 202992.6452 0.0000 LINE MINIMIZER BRACKET: DX 0.000108941 1.56462e-05 DU -30.0612 0.616033 DUDX -550434 -350.7 79273.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.98324e+06 TO 1983.24 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 3763.4732 5127.4876 3439.0929 522.2122 -41.2915 1666.5037 0.0000 188335.8740 0.0000 202813.3521 0.0000 202813.3521 202813.3521 0.0000 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 3760.8645 5149.7759 3468.0715 520.5439 -41.3251 1675.8769 0.0000 188205.6476 0.0000 202739.4554 0.0000 202739.4554 202739.4554 0.0000 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 3773.4670 5181.4532 3560.9618 524.8438 -41.3560 1690.0859 0.0000 188083.1479 0.0000 202772.6036 0.0000 202772.6036 202772.6036 0.0000 LINE MINIMIZER BRACKET: DX 0.000116464 0.000116464 DU -73.8967 33.1482 DUDX -1.0905e+06 -176579 746335 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 3762.0827 5155.1112 3480.9015 520.9103 -41.3312 1678.2175 0.0000 188181.5900 0.0000 202737.4820 0.0000 202737.4820 202737.4820 0.0000 LINE MINIMIZER BRACKET: DX 2.22952e-05 9.4169e-05 DU -1.97335 35.1216 DUDX -176579 -327.394 746335 LINE MINIMIZER REDUCING GRADIENT FROM 1.95303e+06 TO 1953.03 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 3694.7298 5163.4189 3465.8733 523.1695 -41.3839 1729.8743 0.0000 188043.9989 0.0000 202579.6808 0.0000 202579.6808 202579.6808 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 3647.2064 5181.7247 3540.6661 531.1571 -41.4324 1789.9564 0.0000 187914.0377 0.0000 202563.3160 0.0000 202563.3160 202563.3160 0.0000 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 3619.7790 5210.6458 3683.3373 544.0335 -41.4766 1859.1359 0.0000 187791.9776 0.0000 202667.4325 0.0000 202667.4325 202667.4325 0.0000 LINE MINIMIZER BRACKET: DX 0.000120818 0.000120818 DU -16.3647 104.116 DUDX -691387 391274 1.30648e+06 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 3662.5332 5173.7216 3503.8012 527.5779 -41.4149 1766.6165 0.0000 187961.4001 0.0000 202554.2357 0.0000 202554.2357 202554.2357 0.0000 LINE MINIMIZER BRACKET: DX 7.59433e-05 4.48744e-05 DU -25.4451 9.08037 DUDX -691387 9510.4 391274 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 3665.3996 5172.5096 3498.5674 527.0416 -41.4118 1762.7881 0.0000 187969.5222 0.0000 202554.4166 0.0000 202554.4166 202554.4166 0.0000 LINE MINIMIZER BRACKET: DX 7.59433e-06 4.48744e-05 DU -0.180966 9.08037 DUDX -57415.4 9510.4 391274 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 3662.9372 5173.5462 3503.0362 527.5002 -41.4144 1766.0683 0.0000 187962.5561 0.0000 202554.2299 0.0000 202554.2299 202554.2299 0.0000 LINE MINIMIZER BRACKET: DX 6.51115e-06 1.08318e-06 DU -0.186784 0.00581778 DUDX -57415.4 7.02404 9510.4 LINE MINIMIZER REDUCING GRADIENT FROM 2.0161e+06 TO 2016.1 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 3606.9218 5182.9794 3464.5909 529.3535 -41.5042 1808.7639 0.0000 187813.1856 0.0000 202364.2909 0.0000 202364.2909 202364.2909 0.0000 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 3574.2107 5205.2829 3480.1922 537.2233 -41.5897 1859.8728 0.0000 187671.8865 0.0000 202287.0786 0.0000 202287.0786 202287.0786 0.0000 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 3564.6694 5240.4995 3547.1772 550.8938 -41.6709 1920.0004 0.0000 187538.5301 0.0000 202320.0994 0.0000 202320.0994 202320.0994 0.0000 LINE MINIMIZER BRACKET: DX 0.000122615 0.000122615 DU -77.2123 33.0208 DUDX -1.08606e+06 -176594 711396 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 3570.4812 5211.2288 3489.4702 539.4775 -41.6061 1871.0423 0.0000 187644.8540 0.0000 202284.9477 0.0000 202284.9477 202284.9477 0.0000 LINE MINIMIZER BRACKET: DX 2.42804e-05 9.83348e-05 DU -2.13089 35.1516 DUDX -176594 1015.7 711396 LINE MINIMIZER REDUCING GRADIENT FROM 1.5941e+06 TO 1594.1 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 3633.2133 5231.7344 3465.5496 542.0435 -41.6898 1783.1869 0.0000 187463.8599 0.0000 202077.8978 0.0000 202077.8978 202077.8978 0.0000 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 3724.0002 5269.9231 3491.4144 551.3931 -41.7683 1715.3400 0.0000 187291.7063 0.0000 202002.0088 0.0000 202002.0088 202002.0088 0.0000 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 3842.6869 5325.8708 3566.2351 567.2425 -41.8417 1665.3444 0.0000 187128.3518 0.0000 202053.8899 0.0000 202053.8899 202053.8899 0.0000 LINE MINIMIZER BRACKET: DX 0.000171909 0.000171909 DU -75.889 51.8811 DUDX -819123 -67059 667704 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 3734.6123 5274.7177 3496.7097 552.6902 -41.7759 1709.5680 0.0000 187274.9728 0.0000 202001.4947 0.0000 202001.4947 202001.4947 0.0000 LINE MINIMIZER BRACKET: DX 1.71909e-05 0.000154718 DU -0.514046 52.3952 DUDX -67059 7173.04 667704 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 3733.5386 5274.2302 3496.1581 552.5576 -41.7751 1710.1372 0.0000 187276.6415 0.0000 202001.4881 0.0000 202001.4881 202001.4881 0.0000 LINE MINIMIZER BRACKET: DX 1.54718e-05 1.71909e-06 DU -0.520731 0.00668481 DUDX -67059 -247.537 7173.04 LINE MINIMIZER REDUCING GRADIENT FROM 1.64259e+06 TO 1642.59 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 3727.5346 5301.3903 3466.3832 553.6528 -41.8076 1731.8936 0.0000 187051.5396 0.0000 201790.5864 0.0000 201790.5864 201790.5864 0.0000 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 3756.0758 5353.8613 3549.2116 566.4073 -41.8330 1763.2777 0.0000 186837.3733 0.0000 201784.3741 0.0000 201784.3741 201784.3741 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 3821.0480 5431.3999 3749.3421 591.2194 -41.8512 1804.6157 0.0000 186634.5417 0.0000 201990.3157 0.0000 201990.3157 201990.3157 0.0000 LINE MINIMIZER BRACKET: DX 0.000188668 0.000188668 DU -6.21234 205.942 DUDX -583624 524759 1.65794e+06 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 3738.2456 5326.0341 3495.7912 558.9215 -41.8219 1747.2962 0.0000 186936.7603 0.0000 201761.2270 0.0000 201761.2270 201761.2270 0.0000 LINE MINIMIZER BRACKET: DX 9.99038e-05 8.87643e-05 DU -29.3594 23.1471 DUDX -583624 -1924.92 524759 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 3739.6729 5328.5662 3499.9676 559.5505 -41.8231 1748.7965 0.0000 186926.7111 0.0000 201761.4416 0.0000 201761.4416 201761.4416 0.0000 LINE MINIMIZER BRACKET: DX 9.99038e-05 8.87643e-06 DU -29.3594 0.214609 DUDX -583624 -1924.92 50375.3 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 3738.3848 5326.2848 3496.1973 558.9832 -41.8221 1747.4452 0.0000 186935.7539 0.0000 201761.2272 0.0000 201761.2272 201761.2272 0.0000 LINE MINIMIZER BRACKET: DX 9.99038e-05 8.87643e-07 DU -29.3594 0.000186126 DUDX -583624 -1924.92 3301.12 LINE MINIMIZER REDUCING GRADIENT FROM 1.84742e+06 TO 1847.42 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 3679.5964 5356.2333 3474.0768 554.7743 -41.8429 1855.5734 0.0000 186680.0040 0.0000 201558.4152 0.0000 201558.4152 201558.4152 0.0000 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 3665.6803 5415.1851 3631.3756 561.8533 -41.8550 1992.9309 0.0000 186437.5254 0.0000 201662.6955 0.0000 201662.6955 201662.6955 0.0000 LINE MINIMIZER BRACKET: DX 0.000182721 0.000182721 DU -202.812 104.28 DUDX -1.84742e+06 -320524 1.48875e+06 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 3673.7433 5364.7350 3487.7576 555.1505 -41.8457 1877.9911 0.0000 186635.3989 0.0000 201552.9307 0.0000 201552.9307 201552.9307 0.0000 LINE MINIMIZER BRACKET: DX 3.2857e-05 0.000149864 DU -5.48456 109.765 DUDX -320524 -11545.3 1.48875e+06 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 3671.5566 5368.9217 3496.0245 555.4470 -41.8469 1888.5358 0.0000 186615.1991 0.0000 201553.8377 0.0000 201553.8377 201553.8377 0.0000 LINE MINIMIZER BRACKET: DX 3.2857e-05 1.49864e-05 DU -5.48456 0.907012 DUDX -320524 -11545.3 132910 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 3673.5110 5365.1450 3488.5261 555.1766 -41.8458 1879.0365 0.0000 186633.3752 0.0000 201552.9245 0.0000 201552.9245 201552.9245 0.0000 LINE MINIMIZER BRACKET: DX 1.49864e-06 1.34877e-05 DU -0.00615463 0.913166 DUDX -11545.3 2805.24 132910 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 3673.5579 5365.0617 3488.3691 555.1712 -41.8458 1878.8242 0.0000 186633.7853 0.0000 201552.9236 0.0000 201552.9236 201552.9236 0.0000 LINE MINIMIZER BRACKET: DX 1.19453e-06 3.04109e-07 DU -0.00706217 0.000907535 DUDX -11545.3 -108.584 2805.24 LINE MINIMIZER REDUCING GRADIENT FROM 1.43114e+06 TO 1431.14 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 3693.7773 5388.3052 3454.0296 560.6615 -41.8397 1915.2090 0.0000 186368.6837 0.0000 201338.8266 0.0000 201338.8266 201338.8266 0.0000 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 3768.5010 5447.5167 3549.8992 580.8270 -41.8241 1968.6086 0.0000 186117.5105 0.0000 201391.0390 0.0000 201391.0390 201391.0390 0.0000 LINE MINIMIZER BRACKET: DX 0.000239874 0.000239874 DU -214.097 52.2124 DUDX -1.43114e+06 -345208 786066 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 3710.8540 5402.6527 3469.1914 565.2757 -41.8359 1929.7328 0.0000 186290.1561 0.0000 201326.0267 0.0000 201326.0267 201326.0267 0.0000 LINE MINIMIZER BRACKET: DX 7.35569e-05 0.000166317 DU -12.7999 65.0123 DUDX -345208 -2109.59 786066 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 3715.4272 5406.3648 3474.3478 566.5113 -41.8350 1933.2408 0.0000 186272.5840 0.0000 201326.6410 0.0000 201326.6410 201326.6410 0.0000 LINE MINIMIZER BRACKET: DX 7.35569e-05 1.66317e-05 DU -12.7999 0.614301 DUDX -345208 -2109.59 76030.4 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 3711.2994 5403.0162 3469.6781 565.3960 -41.8358 1930.0798 0.0000 186288.3963 0.0000 201326.0301 0.0000 201326.0301 201326.0301 0.0000 LINE MINIMIZER BRACKET: DX 7.35569e-05 1.66317e-06 DU -12.7999 0.00342661 DUDX -345208 -2109.59 5695.6 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 3710.9664 5402.7445 3469.3139 565.3060 -41.8359 1929.8205 0.0000 186289.7109 0.0000 201326.0263 0.0000 201326.0263 201326.0263 0.0000 LINE MINIMIZER BRACKET: DX 4.2071e-07 1.24246e-06 DU -0.00034688 0.00377349 DUDX -2109.59 -135.396 5695.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.3378e+06 TO 1337.8 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 3818.9699 5425.1487 3478.2243 558.4517 -41.8367 1843.9517 0.0000 186062.3331 0.0000 201145.2426 0.0000 201145.2426 201145.2426 0.0000 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 3976.3245 5480.3093 3622.6241 563.7503 -41.8284 1787.1390 0.0000 185847.1803 0.0000 201235.4991 0.0000 201235.4991 201235.4991 0.0000 LINE MINIMIZER BRACKET: DX 0.000237939 0.000237939 DU -180.784 90.2565 DUDX -1.3378e+06 -183281 930041 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 3841.2751 5431.8981 3492.6603 558.4815 -41.8360 1832.8276 0.0000 186026.4372 0.0000 201141.7439 0.0000 201141.7439 201141.7439 0.0000 LINE MINIMIZER BRACKET: DX 3.87568e-05 0.000199182 DU -3.49871 93.7552 DUDX -183281 2511.71 930041 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 3838.9859 5431.1841 3491.0539 558.4640 -41.8361 1833.9060 0.0000 186030.0128 0.0000 201141.7706 0.0000 201141.7706 201141.7706 0.0000 LINE MINIMIZER BRACKET: DX 3.87568e-06 0.000199182 DU -0.0267531 93.7552 DUDX -16008.9 2511.71 930041 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 3840.9690 5431.8024 3492.4439 558.4790 -41.8360 1832.9710 0.0000 186026.9143 0.0000 201141.7436 0.0000 201141.7436 201141.7436 0.0000 LINE MINIMIZER BRACKET: DX 3.35868e-06 5.16998e-07 DU -0.0270279 0.000274812 DUDX -16008.9 41.9306 2511.71 LINE MINIMIZER REDUCING GRADIENT FROM 1.4081e+06 TO 1408.1 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 3854.8433 5456.0190 3488.9819 565.1898 -41.8118 1841.9143 0.0000 185825.7713 0.0000 200990.9077 0.0000 200990.9077 200990.9077 0.0000 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 3911.6577 5510.6633 3659.7379 585.2111 -41.7782 1863.3573 0.0000 185636.2232 0.0000 201125.0724 0.0000 201125.0724 201125.0724 0.0000 LINE MINIMIZER BRACKET: DX 0.00021606 0.00021606 DU -150.836 134.165 DUDX -1.4081e+06 -7818.52 1.21146e+06 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 3858.5877 5460.0950 3498.8908 566.6274 -41.8088 1843.4953 0.0000 185806.2827 0.0000 200992.1699 0.0000 200992.1699 200992.1699 0.0000 LINE MINIMIZER BRACKET: DX 0.00021606 2.1606e-05 DU -150.836 1.2622 DUDX -1.4081e+06 -7818.52 124350 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 3855.1984 5456.4129 3489.8938 565.3276 -41.8115 1842.0667 0.0000 185823.8165 0.0000 200990.9046 0.0000 200990.9046 200990.9046 0.0000 LINE MINIMIZER BRACKET: DX 2.1606e-06 1.94454e-05 DU -0.00317588 1.26538 DUDX -7818.52 5487.84 124350 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 3855.0579 5456.2572 3489.5321 565.2731 -41.8116 1842.0065 0.0000 185824.5872 0.0000 200990.9023 0.0000 200990.9023 200990.9023 0.0000 LINE MINIMIZER BRACKET: DX 1.30853e-06 8.52076e-07 DU -0.00547663 0.00230075 DUDX -7818.52 242.531 5487.84 LINE MINIMIZER REDUCING GRADIENT FROM 1.63393e+06 TO 1633.93 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 3772.4241 5472.1100 3473.7462 565.7130 -41.8048 1932.7004 0.0000 185637.4452 0.0000 200812.3341 0.0000 200812.3341 200812.3341 0.0000 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 3731.8580 5518.7662 3571.1049 576.0380 -41.7887 2042.4674 0.0000 185461.6724 0.0000 200860.1182 0.0000 200860.1182 200860.1182 0.0000 LINE MINIMIZER BRACKET: DX 0.000182914 0.000182914 DU -178.568 47.7841 DUDX -1.63393e+06 -345899 856175 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 3756.5990 5482.2408 3490.6077 567.6624 -41.8011 1961.9414 0.0000 185586.1988 0.0000 200803.4489 0.0000 200803.4489 200803.4489 0.0000 LINE MINIMIZER BRACKET: DX 5.21052e-05 0.000130809 DU -8.88522 56.6693 DUDX -345899 3917.69 856175 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 3758.0284 5481.1149 3488.5175 567.4315 -41.8015 1958.9465 0.0000 185591.2811 0.0000 200803.5183 0.0000 200803.5183 200803.5183 0.0000 LINE MINIMIZER BRACKET: DX 5.21052e-06 0.000130809 DU -0.0693582 56.6693 DUDX -30814.3 3917.69 856175 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 3756.7598 5482.1115 3490.3656 567.6357 -41.8012 1961.6001 0.0000 185586.7762 0.0000 200803.4477 0.0000 200803.4477 200803.4477 0.0000 LINE MINIMIZER BRACKET: DX 4.61811e-06 5.92412e-07 DU -0.0705726 0.00121437 DUDX -30814.3 -28.2924 3917.69 LINE MINIMIZER REDUCING GRADIENT FROM 1.2621e+06 TO 1262.1 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 3711.8003 5491.8977 3474.3448 581.0939 -41.7697 2017.0940 0.0000 185396.2973 0.0000 200630.7584 0.0000 200630.7584 200630.7584 0.0000 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 3712.1273 5537.2975 3588.0159 608.2698 -41.7295 2090.3441 0.0000 185218.5831 0.0000 200712.9081 0.0000 200712.9081 200712.9081 0.0000 LINE MINIMIZER BRACKET: DX 0.000239615 0.000239615 DU -172.689 82.1498 DUDX -1.2621e+06 -184009 862887 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 3708.5732 5497.2515 3485.1358 584.8650 -41.7633 2028.5675 0.0000 185364.3182 0.0000 200626.9478 0.0000 200626.9478 200626.9478 0.0000 LINE MINIMIZER BRACKET: DX 4.18443e-05 0.00019777 DU -3.81058 85.9604 DUDX -184009 1681.11 862887 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 3708.8337 5496.6672 3483.8793 584.4691 -41.7639 2027.3956 0.0000 185367.4986 0.0000 200626.9796 0.0000 200626.9796 200626.9796 0.0000 LINE MINIMIZER BRACKET: DX 4.18443e-06 0.00019777 DU -0.03185 85.9604 DUDX -16837.3 1681.11 862887 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 3708.5986 5497.1926 3485.0083 584.8252 -41.7634 2028.4501 0.0000 185364.6362 0.0000 200626.9476 0.0000 200626.9476 200626.9476 0.0000 LINE MINIMIZER BRACKET: DX 3.76598e-06 4.18443e-07 DU -0.032004 0.000154039 DUDX -16837.3 -170.197 1681.11 LINE MINIMIZER REDUCING GRADIENT FROM 1.08805e+06 TO 1088.05 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 3765.8549 5511.0179 3511.9252 576.7079 -41.6862 1977.4281 0.0000 185155.3582 0.0000 200456.6061 0.0000 200456.6061 200456.6061 0.0000 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 3886.8656 5570.3653 3669.8873 583.4792 -41.5987 1954.4742 0.0000 184961.2749 0.0000 200584.7479 0.0000 200584.7479 200584.7479 0.0000 LINE MINIMIZER BRACKET: DX 0.000293048 0.000293048 DU -170.341 128.142 DUDX -1.08805e+06 -72753.2 949014 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 3775.0653 5514.9064 3521.8057 576.7161 -41.6779 1973.9020 0.0000 185135.2491 0.0000 200455.9666 0.0000 200455.9666 200455.9666 0.0000 LINE MINIMIZER BRACKET: DX 2.93048e-05 0.000263743 DU -0.639512 128.781 DUDX -72753.2 29066.9 949014 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 3772.3700 5513.7495 3518.8501 576.6985 -41.6803 1974.8806 0.0000 185140.9765 0.0000 200455.8449 0.0000 200455.8449 200455.8449 0.0000 LINE MINIMIZER BRACKET: DX 2.09357e-05 8.36908e-06 DU -0.761215 0.121703 DUDX -72753.2 -8.97909 29066.9 LINE MINIMIZER REDUCING GRADIENT FROM 976388 TO 976.388 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 3743.4911 5538.5229 3516.3036 585.9031 -41.5903 2020.4024 0.0000 184928.6175 0.0000 200291.6503 0.0000 200291.6503 200291.6503 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 3774.4868 5611.4835 3644.9298 611.3313 -41.4896 2085.0247 0.0000 184731.1035 0.0000 200416.8700 0.0000 200416.8700 200416.8700 0.0000 LINE MINIMIZER BRACKET: DX 0.000311874 0.000311874 DU -164.195 125.22 DUDX -976388 -72196.4 886450 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 3743.8805 5543.6618 3523.0369 587.6943 -41.5807 2025.9699 0.0000 184908.1826 0.0000 200290.8453 0.0000 200290.8453 200290.8453 0.0000 LINE MINIMIZER BRACKET: DX 3.11874e-05 0.000280686 DU -0.805052 126.025 DUDX -72196.4 20718.9 886450 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 3743.7420 5542.4760 3521.4239 587.2814 -41.5829 2024.7139 0.0000 184912.7186 0.0000 200290.7732 0.0000 200290.7732 200290.7732 0.0000 LINE MINIMIZER BRACKET: DX 2.42442e-05 6.94322e-06 DU -0.877167 0.0721147 DUDX -72196.4 -16.7632 20718.9 LINE MINIMIZER REDUCING GRADIENT FROM 893130 TO 893.13 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 3662.5793 5569.1444 3522.3745 603.5913 -41.5367 2155.3366 0.0000 184691.7579 0.0000 200163.2472 0.0000 200163.2472 200163.2472 0.0000 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 3638.4119 5640.8485 3676.6995 633.1211 -41.4802 2319.8242 0.0000 184485.4236 0.0000 200352.8485 0.0000 200352.8485 200352.8485 0.0000 LINE MINIMIZER BRACKET: DX 0.000321157 0.000321157 DU -127.526 189.601 DUDX -893130 94874.1 1.08916e+06 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 3668.1416 5564.4581 3515.2965 601.3555 -41.5418 2140.8587 0.0000 184713.2131 0.0000 200161.7816 0.0000 200161.7816 200161.7816 0.0000 LINE MINIMIZER BRACKET: DX 0.000289041 3.21157e-05 DU -128.992 1.46564 DUDX -893130 -3647.42 94874.1 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 3667.5598 5564.9064 3515.9352 601.5731 -41.5413 2142.2915 0.0000 184711.0619 0.0000 200161.7867 0.0000 200161.7867 200161.7867 0.0000 LINE MINIMIZER BRACKET: DX 0.000289041 3.21157e-06 DU -128.992 0.0050806 DUDX -893130 -3647.42 6199.47 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 3667.9380 5564.6139 3515.5175 601.4313 -41.5416 2141.3580 0.0000 184712.4630 0.0000 200161.7801 0.0000 200161.7801 200161.7801 0.0000 LINE MINIMIZER BRACKET: DX 1.12001e-06 2.09156e-06 DU -0.00150438 0.00658498 DUDX -3647.42 -213.508 6199.47 LINE MINIMIZER REDUCING GRADIENT FROM 871515 TO 871.515 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 3705.7473 5595.7776 3573.5841 596.2403 -41.5354 2151.6420 0.0000 184470.6223 0.0000 200052.0782 0.0000 200052.0782 200052.0782 0.0000 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 3803.7051 5674.9644 3827.1354 610.1433 -41.5199 2183.3349 0.0000 184245.4951 0.0000 200303.2583 0.0000 200303.2583 200303.2583 0.0000 LINE MINIMIZER BRACKET: DX 0.000330612 0.000330612 DU -109.702 251.18 DUDX -871515 212424 1.30091e+06 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 3693.6433 5585.9288 3546.9098 595.7793 -41.5374 2148.0202 0.0000 184516.5374 0.0000 200045.2813 0.0000 200045.2813 200045.2813 0.0000 LINE MINIMIZER BRACKET: DX 0.000266091 6.45212e-05 DU -116.499 6.7969 DUDX -871515 -1612.74 212424 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 3694.7509 5586.8315 3549.2383 595.7926 -41.5372 2148.3464 0.0000 184511.9181 0.0000 200045.3406 0.0000 200045.3406 200045.3406 0.0000 LINE MINIMIZER BRACKET: DX 0.000266091 6.45212e-06 DU -116.499 0.0592601 DUDX -871515 -1612.74 19748.6 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 3693.7530 5586.0182 3547.1392 595.7803 -41.5374 2148.0525 0.0000 184516.0752 0.0000 200045.2810 0.0000 200045.2810 200045.2810 0.0000 LINE MINIMIZER BRACKET: DX 6.45212e-07 5.80691e-06 DU -0.000284859 0.059545 DUDX -1612.74 522.953 19748.6 LINE MINIMIZER REDUCING GRADIENT FROM 944228 TO 944.228 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 3773.2558 5627.6953 3549.8249 609.1104 -41.5380 2109.7110 0.0000 184313.3367 0.0000 199941.3960 0.0000 199941.3960 199941.3960 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 3889.2232 5695.9446 3694.4388 633.3281 -41.5330 2088.1669 0.0000 184121.8398 0.0000 200081.4086 0.0000 200081.4086 200081.4086 0.0000 LINE MINIMIZER BRACKET: DX 0.000236234 0.000236234 DU -103.885 140.013 DUDX -944228 67100 1.11866e+06 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 3763.6738 5622.3312 3543.3831 607.2918 -41.5382 2112.7793 0.0000 184333.1174 0.0000 199941.0384 0.0000 199941.0384 199941.0384 0.0000 LINE MINIMIZER BRACKET: DX 0.000212611 2.36234e-05 DU -104.243 0.357603 DUDX -944228 -36715 67100 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 3767.0245 5624.2000 3545.4998 607.9232 -41.5381 2111.6738 0.0000 184326.1012 0.0000 199940.8843 0.0000 199940.8843 199940.8843 0.0000 LINE MINIMIZER BRACKET: DX 8.36345e-06 1.526e-05 DU -0.154102 0.511705 DUDX -36715 -34.3236 67100 LINE MINIMIZER REDUCING GRADIENT FROM 998463 TO 998.463 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 3800.3098 5680.9282 3563.6504 617.8664 -41.5635 2124.4115 0.0000 184089.3291 0.0000 199834.9319 0.0000 199834.9319 199834.9319 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 3873.3454 5772.0909 3757.3764 642.1583 -41.5826 2149.3634 0.0000 183866.9915 0.0000 200019.7432 0.0000 200019.7432 200019.7432 0.0000 LINE MINIMIZER BRACKET: DX 0.000248452 0.000248452 DU -105.952 184.811 DUDX -998463 155468 1.31222e+06 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 3793.5494 5671.3592 3551.1907 615.7196 -41.5605 2122.0124 0.0000 184120.1330 0.0000 199832.4039 0.0000 199832.4039 199832.4039 0.0000 LINE MINIMIZER BRACKET: DX 0.000215264 3.31889e-05 DU -108.48 2.52803 DUDX -998463 -2868.59 155468 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 3794.1936 5672.2885 3552.2928 615.9227 -41.5608 2122.2426 0.0000 184117.0404 0.0000 199832.4198 0.0000 199832.4198 199832.4198 0.0000 LINE MINIMIZER BRACKET: DX 0.000215264 3.31889e-06 DU -108.48 0.0158873 DUDX -998463 -2868.59 12913.6 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 3793.6696 5671.5328 3551.3948 615.7575 -41.5605 2122.0554 0.0000 184119.5530 0.0000 199832.4025 0.0000 199832.4025 199832.4025 0.0000 LINE MINIMIZER BRACKET: DX 6.21808e-07 2.69708e-06 DU -0.00139949 0.0172867 DUDX -2868.59 87.2381 12913.6 LINE MINIMIZER REDUCING GRADIENT FROM 973504 TO 973.504 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 3755.6311 5728.5766 3558.7943 622.4715 -41.6228 2200.8638 0.0000 183886.6979 0.0000 199711.4123 0.0000 199711.4123 199711.4123 0.0000 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 3759.0569 5817.5754 3687.5249 640.6716 -41.6768 2298.2107 0.0000 183667.8400 0.0000 199829.2028 0.0000 199829.2028 199829.2028 0.0000 LINE MINIMIZER BRACKET: DX 0.000244008 0.000244008 DU -120.99 117.79 DUDX -973504 -15285.7 989172 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 3754.0835 5736.0374 3566.0699 623.7669 -41.6286 2209.7298 0.0000 183864.1768 0.0000 199712.2357 0.0000 199712.2357 199712.2357 0.0000 LINE MINIMIZER BRACKET: DX 0.000244008 2.44008e-05 DU -120.99 0.823437 DUDX -973504 -15285.7 82814 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 3755.3626 5729.7185 3559.8483 622.6659 -41.6237 2202.2336 0.0000 183883.1783 0.0000 199711.3833 0.0000 199711.3833 199711.3833 0.0000 LINE MINIMIZER BRACKET: DX 3.80346e-06 2.05973e-05 DU -0.0289946 0.852432 DUDX -15285.7 -28.1908 82814 LINE MINIMIZER REDUCING GRADIENT FROM 949064 TO 949.064 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 3768.8499 5772.6696 3577.2676 626.0675 -41.6831 2232.3501 0.0000 183679.9997 0.0000 199615.5213 0.0000 199615.5213 199615.5213 0.0000 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 3812.8935 5839.6117 3733.8850 638.0957 -41.7377 2272.0522 0.0000 183487.1768 0.0000 199741.9772 0.0000 199741.9772 199741.9772 0.0000 LINE MINIMIZER BRACKET: DX 0.00021836 0.00021836 DU -95.862 126.456 DUDX -949064 70947.4 1.07613e+06 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 3766.1339 5767.2981 3569.2323 625.3394 -41.6774 2228.9137 0.0000 183699.8576 0.0000 199615.0976 0.0000 199615.0976 199615.0976 0.0000 LINE MINIMIZER BRACKET: DX 0.000196524 2.1836e-05 DU -96.2857 0.423672 DUDX -949064 -32062.4 70947.4 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 3766.9473 5768.9456 3571.5831 625.5569 -41.6792 2229.9739 0.0000 183693.6603 0.0000 199614.9880 0.0000 199614.9880 199614.9880 0.0000 LINE MINIMIZER BRACKET: DX 6.80186e-06 1.50341e-05 DU -0.109677 0.533348 DUDX -32062.4 -5.47395 70947.4 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.26512e+06 TO 1265.12 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 3820.4163 5736.9142 3674.3706 628.1626 -41.6661 2161.6509 0.0000 183686.2082 0.0000 199666.0568 0.0000 199666.0568 199666.0568 0.0000 LDB: ============= START OF LOAD BALANCING ============== 6.69664 LDB: ============== END OF LOAD BALANCING =============== 6.69667 LDB: =============== DONE WITH MIGRATION ================ 6.69681 LINE MINIMIZER BRACKET: DX 0 0.000212529 DU 0 51.0688 DUDX -1.26512e+06 -1.26512e+06 1.59536e+06 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 0.0216761 s/step 0.250881 days/ns 81.2344 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 3786.6315 5755.2514 3546.1562 624.1183 -41.6738 2200.0099 0.0000 183690.2398 0.0000 199560.7333 0.0000 199560.7333 199560.7333 0.0000 LINE MINIMIZER BRACKET: DX 8.93027e-05 0.000123226 DU -54.2546 105.323 DUDX -1.26512e+06 38699.1 1.59536e+06 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 3784.4832 5756.6120 3543.9616 624.0844 -41.6743 2202.9220 0.0000 183690.5629 0.0000 199560.9517 0.0000 199560.9517 199560.9517 0.0000 LINE MINIMIZER BRACKET: DX 8.93027e-06 0.000123226 DU -0.21833 105.323 DUDX -87799.4 38699.1 1.59536e+06 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 3785.9690 5755.6680 3545.3748 624.1039 -41.6739 2200.9002 0.0000 183690.3384 0.0000 199560.6803 0.0000 199560.6803 199560.6803 0.0000 LINE MINIMIZER BRACKET: DX 6.19387e-06 2.7364e-06 DU -0.271373 0.0530429 DUDX -87799.4 42.263 38699.1 LINE MINIMIZER REDUCING GRADIENT FROM 643575 TO 643.575 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 3881.8463 5689.9419 3621.2563 612.8933 -41.6900 2093.4346 0.0000 183673.7538 0.0000 199531.4362 0.0000 199531.4362 199531.4362 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 4058.5923 5651.9077 3943.6521 622.6870 -41.7045 2009.2673 0.0000 183662.8092 0.0000 199907.2111 0.0000 199907.2111 199907.2111 0.0000 LINE MINIMIZER BRACKET: DX 0.000400844 0.000400844 DU -29.2441 375.775 DUDX -643575 471661 1.36011e+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 3830.2122 5715.0524 3553.5546 614.9811 -41.6832 2136.8021 0.0000 183680.2575 0.0000 199489.1766 0.0000 199489.1766 199489.1766 0.0000 LINE MINIMIZER BRACKET: DX 0.00022727 0.000173574 DU -71.5037 42.2596 DUDX -643575 8555.15 471661 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 3824.5864 5718.7192 3548.5064 615.5606 -41.6823 2142.8249 0.0000 183681.1861 0.0000 199489.7013 0.0000 199489.7013 199489.7013 0.0000 LINE MINIMIZER BRACKET: DX 2.2727e-05 0.000173574 DU -0.524654 42.2596 DUDX -54825.1 8555.15 471661 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 3829.4361 5715.5430 3552.8186 615.0553 -41.6831 2137.6115 0.0000 183680.3818 0.0000 199489.1633 0.0000 199489.1633 199489.1633 0.0000 LINE MINIMIZER BRACKET: DX 1.96545e-05 3.07257e-06 DU -0.53802 0.0133657 DUDX -54825.1 18.3901 8555.15 LINE MINIMIZER REDUCING GRADIENT FROM 902527 TO 902.527 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 3855.8083 5661.1792 3554.4905 606.1961 -41.7340 2106.4423 0.0000 183663.1604 0.0000 199405.5428 0.0000 199405.5428 199405.5428 0.0000 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 3956.2940 5638.5630 3709.7954 606.7714 -41.7824 2083.0281 0.0000 183652.3341 0.0000 199605.0035 0.0000 199605.0035 199605.0035 0.0000 LINE MINIMIZER BRACKET: DX 0.000265685 0.000265685 DU -83.6205 199.461 DUDX -902527 246935 1.22518e+06 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 3843.6915 5670.4307 3539.3685 607.2926 -41.7230 2112.6067 0.0000 183666.3922 0.0000 199398.0592 0.0000 199398.0592 199398.0592 0.0000 LINE MINIMIZER BRACKET: DX 0.000207282 5.84035e-05 DU -91.1041 7.48362 DUDX -902527 7978.39 246935 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 3840.2499 5674.0816 3535.8850 607.7940 -41.7191 2114.8856 0.0000 183667.6141 0.0000 199398.7911 0.0000 199398.7911 199398.7911 0.0000 LINE MINIMIZER BRACKET: DX 2.07282e-05 5.84035e-05 DU -0.731903 7.48362 DUDX -78771 7978.39 246935 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 3843.3271 5670.7871 3538.9748 607.3401 -41.7226 2112.8324 0.0000 183666.5128 0.0000 199398.0518 0.0000 199398.0518 199398.0518 0.0000 LINE MINIMIZER BRACKET: DX 1.86554e-05 2.07282e-06 DU -0.739296 0.00739358 DUDX -78771 -652.24 7978.39 LINE MINIMIZER REDUCING GRADIENT FROM 820090 TO 820.09 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 3764.5740 5626.2510 3526.4107 596.5703 -41.7555 2172.9723 0.0000 183648.7629 0.0000 199293.7857 0.0000 199293.7857 199293.7857 0.0000 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 3730.2064 5606.9506 3629.2661 597.2069 -41.7866 2255.8690 0.0000 183637.4077 0.0000 199415.1199 0.0000 199415.1199 199415.1199 0.0000 LINE MINIMIZER BRACKET: DX 0.000265854 0.000265854 DU -104.266 121.334 DUDX -820090 34064.2 876520 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 3770.4815 5629.5645 3522.3612 597.1219 -41.7522 2165.9838 0.0000 183650.2481 0.0000 199294.0088 0.0000 199294.0088 199294.0088 0.0000 LINE MINIMIZER BRACKET: DX 2.65854e-05 0.000265854 DU -0.223116 121.334 DUDX -50880.2 34064.2 876520 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 3766.8907 5627.5500 3524.6468 596.7779 -41.7542 2170.1417 0.0000 183649.3510 0.0000 199293.6039 0.0000 199293.6039 199293.6039 0.0000 LINE MINIMIZER BRACKET: DX 1.59203e-05 1.06651e-05 DU -0.40488 0.181764 DUDX -50880.2 2.16065 34064.2 LINE MINIMIZER REDUCING GRADIENT FROM 693610 TO 693.61 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 3734.4003 5602.1256 3528.0786 593.4266 -41.7785 2165.1240 0.0000 183632.7067 0.0000 199214.0833 0.0000 199214.0833 199214.0833 0.0000 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 3738.5938 5603.1749 3683.2984 602.6296 -41.8006 2170.7833 0.0000 183622.4199 0.0000 199379.0994 0.0000 199379.0994 199379.0994 0.0000 LINE MINIMIZER BRACKET: DX 0.000295551 0.000295551 DU -79.5206 165.016 DUDX -693610 149888 958538 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 3737.5544 5604.7228 3516.0528 593.0939 -41.7743 2165.2316 0.0000 183635.2168 0.0000 199210.0979 0.0000 199210.0979 199210.0979 0.0000 LINE MINIMIZER BRACKET: DX 0.000242681 5.287e-05 DU -83.506 3.98543 DUDX -693610 706.76 149888 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 3739.3930 5606.1988 3512.1866 593.0766 -41.7724 2165.3954 0.0000 183636.4376 0.0000 199210.9157 0.0000 199210.9157 199210.9157 0.0000 LINE MINIMIZER BRACKET: DX 2.42681e-05 5.287e-05 DU -0.817779 3.98543 DUDX -68087.3 706.76 149888 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 3737.7273 5604.8623 3515.6192 593.0883 -41.7741 2165.2447 0.0000 183635.3365 0.0000 199210.1042 0.0000 199210.1042 199210.1042 0.0000 LINE MINIMIZER BRACKET: DX 2.42681e-06 5.287e-05 DU -0.00626713 3.98543 DUDX -6164.69 706.76 149888 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 3737.5729 5604.7377 3516.0057 593.0932 -41.7743 2165.2329 0.0000 183635.2288 0.0000 199210.0969 0.0000 199210.0969 199210.0969 0.0000 LINE MINIMIZER BRACKET: DX 2.16608e-06 2.60726e-07 DU -0.00721297 0.000945834 DUDX -6164.69 -31.3928 706.76 LINE MINIMIZER REDUCING GRADIENT FROM 769003 TO 769.003 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 3790.9292 5588.9323 3535.1180 587.0589 -41.8067 2083.2766 0.0000 183611.9907 0.0000 199155.4990 0.0000 199155.4990 199155.4990 0.0000 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 3896.0371 5600.9372 3696.1924 593.2370 -41.8362 2016.6336 0.0000 183595.8011 0.0000 199357.0022 0.0000 199357.0022 199357.0022 0.0000 LINE MINIMIZER BRACKET: DX 0.000261555 0.000261555 DU -54.598 201.503 DUDX -769003 312102 1.19198e+06 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 3769.5927 5590.8248 3512.1978 587.5021 -41.7973 2106.1536 0.0000 183618.2112 0.0000 199142.6849 0.0000 199142.6849 199142.6849 0.0000 LINE MINIMIZER BRACKET: DX 0.00018319 7.83647e-05 DU -67.4121 12.8141 DUDX -769003 12335.1 312102 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 3765.2691 5591.6224 3508.7956 587.7691 -41.7950 2111.7039 0.0000 183619.7566 0.0000 199143.1216 0.0000 199143.1216 199143.1216 0.0000 LINE MINIMIZER BRACKET: DX 1.8319e-05 7.83647e-05 DU -0.436769 12.8141 DUDX -60199.9 12335.1 312102 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 3768.8378 5590.9513 3511.5635 587.5432 -41.7969 2107.0943 0.0000 183618.4719 0.0000 199142.6652 0.0000 199142.6652 199142.6652 0.0000 LINE MINIMIZER BRACKET: DX 1.5196e-05 3.12304e-06 DU -0.456453 0.0196846 DUDX -60199.9 43.2951 12335.1 LINE MINIMIZER REDUCING GRADIENT FROM 774598 TO 774.598 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 3815.6138 5577.2429 3511.1072 578.0903 -41.8585 2044.7800 0.0000 183584.7959 0.0000 199069.7715 0.0000 199069.7715 199069.7715 0.0000 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 3910.1701 5588.7677 3638.3992 577.5469 -41.9177 1995.9544 0.0000 183558.4178 0.0000 199227.3385 0.0000 199227.3385 199227.3385 0.0000 LINE MINIMIZER BRACKET: DX 0.000258812 0.000258812 DU -72.8937 157.567 DUDX -774598 186304 1.01243e+06 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 3802.5238 5577.9944 3499.8940 579.2337 -41.8464 2056.0528 0.0000 183590.9182 0.0000 199064.7705 0.0000 199064.7705 199064.7705 0.0000 LINE MINIMIZER BRACKET: DX 0.000207292 5.15201e-05 DU -77.8947 5.00103 DUDX -774598 6881.38 186304 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 3797.7892 5578.5771 3496.8667 579.7946 -41.8415 2060.7420 0.0000 183593.4629 0.0000 199065.3909 0.0000 199065.3909 199065.3909 0.0000 LINE MINIMIZER BRACKET: DX 2.07292e-05 5.15201e-05 DU -0.62041 5.00103 DUDX -66927.9 6881.38 186304 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 3802.0367 5578.0455 3499.5522 579.2872 -41.8459 2056.5177 0.0000 183591.1704 0.0000 199064.7637 0.0000 199064.7637 199064.7637 0.0000 LINE MINIMIZER BRACKET: DX 1.86563e-05 2.07292e-06 DU -0.627195 0.00678588 DUDX -66927.9 -457.181 6881.38 LINE MINIMIZER REDUCING GRADIENT FROM 662573 TO 662.573 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 3752.4548 5549.7017 3500.7567 567.9574 -41.9377 2096.9227 0.0000 183549.0002 0.0000 198974.8558 0.0000 198974.8558 198974.8558 0.0000 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 3744.5549 5546.6773 3613.5480 567.8911 -42.0267 2149.2363 0.0000 183514.7139 0.0000 199094.5947 0.0000 199094.5947 199094.5947 0.0000 LINE MINIMIZER BRACKET: DX 0.000297051 0.000297051 DU -89.9079 119.739 DUDX -662573 54795.6 745291 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 3755.5393 5551.4056 3495.4658 568.5718 -41.9287 2092.3631 0.0000 183552.8635 0.0000 198974.2804 0.0000 198974.2804 198974.2804 0.0000 LINE MINIMIZER BRACKET: DX 0.000267346 2.97051e-05 DU -90.4833 0.575367 DUDX -662573 -16110.9 54795.6 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 3754.8025 5550.9966 3496.5680 568.4224 -41.9307 2093.3879 0.0000 183551.9803 0.0000 198974.2269 0.0000 198974.2269 198974.2269 0.0000 LINE MINIMIZER BRACKET: DX 6.74426e-06 2.29608e-05 DU -0.0534576 0.628824 DUDX -16110.9 11.7274 54795.6 LINE MINIMIZER REDUCING GRADIENT FROM 721494 TO 721.494 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 3719.0129 5523.3817 3486.2813 567.5770 -41.9928 2137.6239 0.0000 183508.5278 0.0000 198900.4117 0.0000 198900.4117 198900.4117 0.0000 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 3722.8240 5519.0689 3596.4333 574.8999 -42.0518 2194.5604 0.0000 183473.1063 0.0000 199038.8409 0.0000 199038.8409 199038.8409 0.0000 LINE MINIMIZER BRACKET: DX 0.000263736 0.000263736 DU -73.8152 138.429 DUDX -721494 141650 889638 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 3722.2858 5526.4181 3478.7068 567.1100 -41.9826 2129.3428 0.0000 183515.2709 0.0000 198897.1518 0.0000 198897.1518 198897.1518 0.0000 LINE MINIMIZER BRACKET: DX 0.000219424 4.43123e-05 DU -77.0752 3.25996 DUDX -721494 4942.64 141650 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 3724.3179 5528.1638 3476.2615 566.9658 -41.9775 2125.3725 0.0000 183518.6938 0.0000 198897.7978 0.0000 198897.7978 198897.7978 0.0000 LINE MINIMIZER BRACKET: DX 2.19424e-05 4.43123e-05 DU -0.646028 3.25996 DUDX -63954.9 4942.64 141650 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 3722.4768 5526.5854 3478.4227 567.0930 -41.9821 2128.9419 0.0000 183515.6111 0.0000 198897.1489 0.0000 198897.1489 198897.1489 0.0000 LINE MINIMIZER BRACKET: DX 1.97482e-05 2.19424e-06 DU -0.648947 0.00291961 DUDX -63954.9 -1911.5 4942.64 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 3722.4202 5526.5359 3478.5055 567.0979 -41.9822 2129.0600 0.0000 183515.5108 0.0000 198897.1482 0.0000 198897.1482 198897.1482 0.0000 LINE MINIMIZER BRACKET: DX 6.46851e-07 1.54739e-06 DU -0.000678414 0.00359803 DUDX -1911.5 109.908 4942.64 LINE MINIMIZER REDUCING GRADIENT FROM 669341 TO 669.341 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 3764.7304 5502.1684 3470.0669 559.5693 -42.0111 2079.1677 0.0000 183474.4270 0.0000 198808.1185 0.0000 198808.1185 198808.1185 0.0000 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 3849.1996 5499.7916 3556.0899 561.1057 -42.0362 2039.2749 0.0000 183440.7783 0.0000 198904.2038 0.0000 198904.2038 198904.2038 0.0000 LINE MINIMIZER BRACKET: DX 0.000273504 0.000273504 DU -89.0297 96.0852 DUDX -669341 16315.7 681991 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 3758.6148 5503.6159 3466.5726 559.9105 -42.0084 2083.6953 0.0000 183478.1992 0.0000 198808.5998 0.0000 198808.5998 198808.5998 0.0000 LINE MINIMIZER BRACKET: DX 2.73504e-05 0.000273504 DU -0.481263 96.0852 DUDX -51590.8 16315.7 681991 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 3763.2208 5502.4965 3469.1394 559.6430 -42.0105 2080.2477 0.0000 183475.3275 0.0000 198808.0646 0.0000 198808.0646 198808.0646 0.0000 LINE MINIMIZER BRACKET: DX 2.07709e-05 6.57941e-06 DU -0.535179 0.0539157 DUDX -51590.8 0.560833 16315.7 LINE MINIMIZER REDUCING GRADIENT FROM 615766 TO 615.766 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 3818.3300 5472.5273 3461.2573 556.9186 -41.9941 2015.1601 0.0000 183433.7135 0.0000 198715.9126 0.0000 198715.9126 198715.9126 0.0000 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 3918.0115 5466.0514 3536.9598 563.4776 -41.9749 1962.5076 0.0000 183399.4828 0.0000 198804.5157 0.0000 198804.5157 198804.5157 0.0000 LINE MINIMIZER BRACKET: DX 0.000296778 0.000296778 DU -92.152 88.6031 DUDX -615766 -4873.13 600185 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 3826.2638 5470.8168 3465.1118 557.1609 -41.9923 2009.3557 0.0000 183429.9568 0.0000 198716.6734 0.0000 198716.6734 198716.6734 0.0000 LINE MINIMIZER BRACKET: DX 0.000296778 2.96778e-05 DU -92.152 0.760805 DUDX -615766 -4873.13 56099.1 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 3819.1033 5472.3456 3461.6050 556.9386 -41.9939 2014.5741 0.0000 183433.3346 0.0000 198715.9073 0.0000 198715.9073 198715.9073 0.0000 LINE MINIMIZER BRACKET: DX 2.96778e-06 2.671e-05 DU -0.00527232 0.766078 DUDX -4873.13 1227.71 56099.1 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 3818.9449 5472.3826 3461.5333 556.9344 -41.9940 2014.6937 0.0000 183433.4119 0.0000 198715.9069 0.0000 198715.9069 198715.9069 0.0000 LINE MINIMIZER BRACKET: DX 2.36138e-06 6.06407e-07 DU -0.00572958 0.00045726 DUDX -4873.13 -18.8182 1227.71 LINE MINIMIZER REDUCING GRADIENT FROM 519362 TO 519.362 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 3740.3032 5444.5446 3482.8621 556.9025 -41.9789 2083.6178 0.0000 183390.6402 0.0000 198656.8915 0.0000 198656.8915 198656.8915 0.0000 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 3720.8006 5449.5540 3664.5708 569.9899 -41.9595 2175.7766 0.0000 183357.1504 0.0000 198895.8829 0.0000 198895.8829 198895.8829 0.0000 LINE MINIMIZER BRACKET: DX 0.000393719 0.000393719 DU -59.0154 238.991 DUDX -519362 225369 988302 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 3757.8174 5449.4741 3459.6800 555.5453 -41.9839 2060.6498 0.0000 183402.5147 0.0000 198643.6974 0.0000 198643.6974 198643.6974 0.0000 LINE MINIMIZER BRACKET: DX 0.000275492 0.000118227 DU -72.2094 13.194 DUDX -519362 -1773.35 225369 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 3755.8281 5448.8483 3461.3441 555.6279 -41.9834 2062.8556 0.0000 183401.2901 0.0000 198643.8106 0.0000 198643.8106 198643.8106 0.0000 LINE MINIMIZER BRACKET: DX 0.000275492 1.18227e-05 DU -72.2094 0.113126 DUDX -519362 -1773.35 20828.7 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 3757.6161 5449.4102 3459.8399 555.5531 -41.9839 2060.8695 0.0000 183402.3922 0.0000 198643.6971 0.0000 198643.6971 198643.6971 0.0000 LINE MINIMIZER BRACKET: DX 1.18227e-06 1.06404e-05 DU -0.000370323 0.113496 DUDX -1773.35 485.615 20828.7 LINE MINIMIZER REDUCING GRADIENT FROM 562909 TO 562.909 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 3672.6263 5434.5919 3476.3263 553.0550 -41.9971 2126.0976 0.0000 183365.3287 0.0000 198586.0288 0.0000 198586.0288 198586.0288 0.0000 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 3629.3670 5445.3807 3655.7282 563.9402 -42.0059 2209.5123 0.0000 183335.9685 0.0000 198797.8910 0.0000 198797.8910 198797.8910 0.0000 LINE MINIMIZER BRACKET: DX 0.000331422 0.000331422 DU -57.6683 211.862 DUDX -562909 227081 1.04595e+06 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 3692.4661 5436.2059 3455.5093 552.4515 -41.9938 2105.8925 0.0000 183375.0482 0.0000 198575.5797 0.0000 198575.5797 198575.5797 0.0000 LINE MINIMIZER BRACKET: DX 0.000237601 9.38203e-05 DU -68.1174 10.4491 DUDX -562909 -3597.32 227081 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 3690.3323 5435.9526 3457.0002 552.4639 -41.9942 2107.8492 0.0000 183374.0485 0.0000 198575.6525 0.0000 198575.6525 198575.6525 0.0000 LINE MINIMIZER BRACKET: DX 0.000237601 9.38203e-06 DU -68.1174 0.0728847 DUDX -562909 -3597.32 19259.9 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 3692.1262 5436.1645 3455.7365 552.4528 -41.9939 2106.2012 0.0000 183374.8896 0.0000 198575.5770 0.0000 198575.5770 198575.5770 0.0000 LINE MINIMIZER BRACKET: DX 1.48472e-06 7.89732e-06 DU -0.00267031 0.075555 DUDX -3597.32 16.264 19259.9 LINE MINIMIZER REDUCING GRADIENT FROM 658336 TO 658.336 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 3701.8643 5423.0749 3454.2233 552.6893 -42.0094 2061.7178 0.0000 183334.4538 0.0000 198486.0140 0.0000 198486.0140 198486.0140 0.0000 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 3744.6356 5432.7643 3539.6670 561.1265 -42.0208 2027.2046 0.0000 183301.4924 0.0000 198564.8695 0.0000 198564.8695 198564.8695 0.0000 LINE MINIMIZER BRACKET: DX 0.000265787 0.000265787 DU -89.5629 78.8555 DUDX -658336 -17678.9 608339 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 3704.6697 5423.0076 3458.9199 553.1618 -42.0107 2057.8245 0.0000 183330.8133 0.0000 198486.3861 0.0000 198486.3861 198486.3861 0.0000 LINE MINIMIZER BRACKET: DX 0.000265787 2.65787e-05 DU -89.5629 0.372021 DUDX -658336 -17678.9 45640 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 3702.6141 5423.0332 3455.4466 552.8129 -42.0098 2060.6213 0.0000 183333.4303 0.0000 198485.9485 0.0000 198485.9485 198485.9485 0.0000 LINE MINIMIZER BRACKET: DX 7.41705e-06 1.91617e-05 DU -0.0655952 0.437616 DUDX -17678.9 6.15349 45640 LINE MINIMIZER REDUCING GRADIENT FROM 629832 TO 629.832 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 3757.9699 5406.1492 3447.0086 552.1127 -42.0293 1996.1589 0.0000 183282.6341 0.0000 198400.0039 0.0000 198400.0039 198400.0039 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 3847.5791 5408.1468 3515.9727 559.3214 -42.0448 1943.2174 0.0000 183238.9466 0.0000 198471.1392 0.0000 198471.1392 198471.1392 0.0000 LINE MINIMIZER BRACKET: DX 0.000263646 0.000263646 DU -85.9445 71.1353 DUDX -629832 -25266.7 562678 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 3765.4014 5405.4951 3450.4747 552.4796 -42.0311 1990.3620 0.0000 183277.9403 0.0000 198400.1221 0.0000 198400.1221 198400.1221 0.0000 LINE MINIMIZER BRACKET: DX 0.000263646 2.63646e-05 DU -85.9445 0.118125 DUDX -629832 -25266.7 34172 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 3761.0842 5405.8484 3448.3864 552.2588 -42.0301 1993.6830 0.0000 183280.6321 0.0000 198399.8628 0.0000 198399.8628 198399.8628 0.0000 LINE MINIMIZER BRACKET: DX 1.11968e-05 1.51678e-05 DU -0.141101 0.259226 DUDX -25266.7 -1.7441 34172 LINE MINIMIZER REDUCING GRADIENT FROM 490328 TO 490.328 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 3728.3245 5380.5652 3443.0706 552.0618 -41.9842 2039.3484 0.0000 183206.0990 0.0000 198307.4853 0.0000 198307.4853 198307.4853 0.0000 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 3732.0233 5371.7863 3492.7090 558.4017 -41.9347 2097.1725 0.0000 183138.5066 0.0000 198348.6648 0.0000 198348.6648 198348.6648 0.0000 LINE MINIMIZER BRACKET: DX 0.000324221 0.000324221 DU -92.3776 41.1795 DUDX -490328 -79485.5 334228 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 3726.2104 5377.5938 3448.3582 552.7784 -41.9750 2049.4907 0.0000 183192.5412 0.0000 198304.9978 0.0000 198304.9978 198304.9978 0.0000 LINE MINIMIZER BRACKET: DX 6.24004e-05 0.000261821 DU -2.48745 43.6669 DUDX -79485.5 -210.548 334228 LINE MINIMIZER REDUCING GRADIENT FROM 560666 TO 560.666 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 3715.3054 5367.6920 3455.6357 547.3825 -41.9090 2076.0023 0.0000 183106.6988 0.0000 198226.8076 0.0000 198226.8076 198226.8076 0.0000 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 3724.8750 5370.1594 3553.3589 548.9615 -41.8393 2108.2428 0.0000 183027.4638 0.0000 198291.2221 0.0000 198291.2221 198291.2221 0.0000 LINE MINIMIZER BRACKET: DX 0.000265996 0.000265996 DU -78.1903 64.4145 DUDX -560666 -25559 507426 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 3715.3433 5367.3833 3461.3544 547.2245 -41.9022 2078.9649 0.0000 183098.4745 0.0000 198226.8427 0.0000 198226.8427 198226.8427 0.0000 LINE MINIMIZER BRACKET: DX 0.000265996 2.65996e-05 DU -78.1903 0.0351194 DUDX -560666 -25559 28222.2 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 3715.2979 5367.5298 3458.2413 547.2986 -41.9058 2077.4037 0.0000 183102.7802 0.0000 198226.6458 0.0000 198226.6458 198226.6458 0.0000 LINE MINIMIZER BRACKET: DX 1.26465e-05 1.39531e-05 DU -0.161819 0.196938 DUDX -25559 14.8143 28222.2 LINE MINIMIZER REDUCING GRADIENT FROM 781589 TO 781.589 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 3743.4619 5374.1079 3450.0869 543.9082 -41.8607 2050.4150 0.0000 183018.6447 0.0000 198138.7637 0.0000 198138.7637 198138.7637 0.0000 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 3790.7204 5392.1123 3501.6471 546.2829 -41.8111 2029.3593 0.0000 182939.8133 0.0000 198158.1242 0.0000 198158.1242 198158.1242 0.0000 LINE MINIMIZER BRACKET: DX 0.00017963 0.00017963 DU -87.882 19.3605 DUDX -781589 -193387 411321 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 3756.5293 5378.6420 3460.0090 544.0324 -41.8453 2043.0114 0.0000 182992.7745 0.0000 198133.1533 0.0000 198133.1533 198133.1533 0.0000 LINE MINIMIZER BRACKET: DX 5.76724e-05 0.000121957 DU -5.61044 24.9709 DUDX -193387 -863.804 411321 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 3759.5460 5379.7516 3462.9062 544.1355 -41.8420 2041.5238 0.0000 182987.3716 0.0000 198133.3928 0.0000 198133.3928 198133.3928 0.0000 LINE MINIMIZER BRACKET: DX 5.76724e-05 1.21957e-05 DU -5.61044 0.239514 DUDX -193387 -863.804 40089.5 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 3756.8270 5378.7506 3460.2862 544.0415 -41.8450 2042.8614 0.0000 182992.2332 0.0000 198133.1548 0.0000 198133.1548 198133.1548 0.0000 LINE MINIMIZER BRACKET: DX 5.76724e-05 1.21957e-06 DU -5.61044 0.00150142 DUDX -193387 -863.804 3227.39 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 3756.5906 5378.6643 3460.0659 544.0342 -41.8452 2042.9804 0.0000 182992.6625 0.0000 198133.1528 0.0000 198133.1528 198133.1528 0.0000 LINE MINIMIZER BRACKET: DX 2.51436e-07 9.68135e-07 DU -0.000468667 0.00197008 DUDX -863.804 -20.3831 3227.39 LINE MINIMIZER REDUCING GRADIENT FROM 722425 TO 722.425 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 3783.4708 5387.2351 3444.3602 545.2877 -41.8103 2019.7828 0.0000 182914.3572 0.0000 198052.6834 0.0000 198052.6834 198052.6834 0.0000 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 3827.8313 5405.6493 3487.0121 551.7706 -41.7711 2002.0906 0.0000 182841.0581 0.0000 198073.6409 0.0000 198073.6409 198073.6409 0.0000 LINE MINIMIZER BRACKET: DX 0.000181992 0.000181992 DU -80.4694 20.9575 DUDX -722425 -162460 391467 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 3794.6235 5391.5999 3450.8825 546.6433 -41.7993 2014.0381 0.0000 182892.3864 0.0000 198048.3744 0.0000 198048.3744 198048.3744 0.0000 LINE MINIMIZER BRACKET: DX 5.32508e-05 0.000128742 DU -4.30902 25.2665 DUDX -162460 419.095 391467 LINE MINIMIZER REDUCING GRADIENT FROM 554103 TO 554.103 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 3758.7137 5389.3941 3442.2556 548.7625 -41.7895 2043.6040 0.0000 182823.7761 0.0000 197964.7164 0.0000 197964.7164 197964.7164 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 3738.2801 5395.7743 3468.7988 555.0551 -41.7762 2078.0745 0.0000 182759.6690 0.0000 197953.8757 0.0000 197953.8757 197953.8757 0.0000 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 3733.6842 5410.8035 3529.8211 565.4693 -41.7591 2117.7213 0.0000 182700.4125 0.0000 198016.1529 0.0000 198016.1529 198016.1529 0.0000 LINE MINIMIZER BRACKET: DX 0.000216421 0.000216421 DU -10.8408 62.2772 DUDX -218578 118665 456952 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 3743.6808 5392.5489 3455.4944 552.3698 -41.7813 2065.3799 0.0000 182781.6732 0.0000 197949.3658 0.0000 197949.3658 197949.3658 0.0000 LINE MINIMIZER BRACKET: DX 0.00014033 7.60911e-05 DU -15.3506 4.50985 DUDX -218578 -111.701 118665 LINE MINIMIZER REDUCING GRADIENT FROM 599155 TO 599.155 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 3728.7695 5384.7222 3442.7081 548.9544 -41.7730 2079.3026 0.0000 182727.2568 0.0000 197869.9404 0.0000 197869.9404 197869.9404 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 3726.5559 5384.5598 3461.7158 549.1981 -41.7613 2096.8559 0.0000 182677.0745 0.0000 197854.1986 0.0000 197854.1986 197854.1986 0.0000 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 3737.1438 5392.1395 3512.2530 553.1246 -41.7461 2118.1506 0.0000 182631.4463 0.0000 197902.5116 0.0000 197902.5116 197902.5116 0.0000 LINE MINIMIZER BRACKET: DX 0.000184902 0.000184902 DU -15.7418 48.3129 DUDX -257428 87235.6 436647 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 3725.9128 5383.8727 3453.9264 548.7891 -41.7646 2092.0654 0.0000 182689.3577 0.0000 197852.1594 0.0000 197852.1594 197852.1594 0.0000 LINE MINIMIZER BRACKET: DX 0.000138113 4.67885e-05 DU -17.781 2.03918 DUDX -257428 -65.146 87235.6 LINE MINIMIZER REDUCING GRADIENT FROM 651026 TO 651.026 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 3747.5239 5375.6665 3439.9885 546.4691 -41.7474 2065.8376 0.0000 182647.4347 0.0000 197781.1730 0.0000 197781.1730 197781.1730 0.0000 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 3782.3399 5375.0257 3460.3056 547.8142 -41.7271 2043.1718 0.0000 182609.6809 0.0000 197776.6110 0.0000 197776.6110 197776.6110 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 3830.6336 5382.0415 3513.5198 552.7328 -41.7038 2024.0313 0.0000 182576.3713 0.0000 197837.6266 0.0000 197837.6266 197837.6266 0.0000 LINE MINIMIZER BRACKET: DX 0.000160667 0.000160667 DU -4.56195 61.0156 DUDX -234127 176423 582523 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 3765.7126 5374.3686 3447.4446 546.7915 -41.7362 2052.4999 0.0000 182625.4107 0.0000 197770.4916 0.0000 197770.4916 197770.4916 0.0000 LINE MINIMIZER BRACKET: DX 9.14702e-05 6.91969e-05 DU -10.6813 6.11936 DUDX -234127 274.965 176423 LINE MINIMIZER REDUCING GRADIENT FROM 474071 TO 474.071 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 3764.2086 5368.4894 3442.5975 547.6790 -41.7198 2036.2532 0.0000 182589.5301 0.0000 197707.0381 0.0000 197707.0381 197707.0381 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 3775.6968 5369.9537 3478.6012 552.1350 -41.7007 2023.1541 0.0000 182557.9003 0.0000 197715.7403 0.0000 197715.7403 197715.7403 0.0000 LDB: ============= START OF LOAD BALANCING ============== 8.88618 LDB: ============== END OF LOAD BALANCING =============== 8.88621 LDB: =============== DONE WITH MIGRATION ================ 8.88632 LINE MINIMIZER BRACKET: DX 0.000210382 0.000210382 DU -63.4536 8.70226 DUDX -474071 -129507 211349 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 0.0219234 s/step 0.253744 days/ns 81.2344 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 3767.0222 5368.1766 3451.5082 548.9515 -41.7128 2030.9193 0.0000 182577.0255 0.0000 197701.8904 0.0000 197701.8904 197701.8904 0.0000 LINE MINIMIZER BRACKET: DX 7.97264e-05 0.000130655 DU -5.14764 13.8499 DUDX -129507 270.024 211349 LINE MINIMIZER REDUCING GRADIENT FROM 546642 TO 546.642 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 3733.3824 5362.3608 3447.4137 547.8760 -41.6804 2043.1995 0.0000 182539.5501 0.0000 197632.1020 0.0000 197632.1020 197632.1020 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 3713.1882 5363.9893 3469.5917 549.3576 -41.6449 2058.5329 0.0000 182506.5922 0.0000 197619.6069 0.0000 197619.6069 197619.6069 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 3706.7217 5373.1071 3517.5902 553.3733 -41.6063 2077.0915 0.0000 182478.4066 0.0000 197664.6842 0.0000 197664.6842 197664.6842 0.0000 LINE MINIMIZER BRACKET: DX 0.000179966 0.000179966 DU -12.4951 45.0773 DUDX -228813 90153.9 411202 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 3717.5157 5362.7726 3460.6933 548.6811 -41.6552 2053.8831 0.0000 182515.4271 0.0000 197617.3177 0.0000 197617.3177 197617.3177 0.0000 LINE MINIMIZER BRACKET: DX 0.000129132 5.0834e-05 DU -14.7843 2.28925 DUDX -228813 -80.1612 90153.9 LINE MINIMIZER REDUCING GRADIENT FROM 558660 TO 558.66 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 3699.5898 5365.7822 3447.9782 550.3017 -41.6071 2057.1994 0.0000 182472.6623 0.0000 197551.9065 0.0000 197551.9065 197551.9065 0.0000 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 3695.3830 5377.1869 3473.1507 555.6471 -41.5557 2063.6594 0.0000 182435.1753 0.0000 197558.6468 0.0000 197558.6468 197558.6468 0.0000 LINE MINIMIZER BRACKET: DX 0.000181033 0.000181033 DU -65.4112 6.74033 DUDX -558660 -162991 238210 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 3696.1972 5369.4119 3453.6328 552.0336 -41.5866 2059.4389 0.0000 182456.7584 0.0000 197545.8862 0.0000 197545.8862 197545.8862 0.0000 LINE MINIMIZER BRACKET: DX 7.36847e-05 0.000107349 DU -6.02033 12.7607 DUDX -162991 -247.062 238210 LINE MINIMIZER REDUCING GRADIENT FROM 444570 TO 444.57 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 3711.9192 5375.8677 3451.0235 554.7497 -41.5541 2028.2640 0.0000 182398.0991 0.0000 197478.3691 0.0000 197478.3691 197478.3691 0.0000 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 3746.2135 5393.7268 3485.2712 561.3552 -41.5181 2003.2866 0.0000 182345.7432 0.0000 197494.0785 0.0000 197494.0785 197494.0785 0.0000 LINE MINIMIZER BRACKET: DX 0.000246487 0.000246487 DU -67.517 15.7094 DUDX -444570 -104287 231343 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 3720.5680 5380.1892 3457.7645 556.3824 -41.5433 2019.8505 0.0000 182381.1788 0.0000 197474.3900 0.0000 197474.3900 197474.3900 0.0000 LINE MINIMIZER BRACKET: DX 7.64949e-05 0.000169992 DU -3.9791 19.6885 DUDX -104287 150.061 231343 LINE MINIMIZER REDUCING GRADIENT FROM 454180 TO 454.18 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 3732.3535 5381.9716 3459.7186 558.0697 -41.5642 2010.0422 0.0000 182305.3090 0.0000 197405.9005 0.0000 197405.9005 197405.9005 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 3765.6244 5398.5259 3510.0135 564.2601 -41.5797 2005.8842 0.0000 182237.4020 0.0000 197440.1304 0.0000 197440.1304 197440.1304 0.0000 LINE MINIMIZER BRACKET: DX 0.000270469 0.000270469 DU -68.4896 34.23 DUDX -454180 -62633.7 315112 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 3736.3769 5383.6920 3464.7441 558.7857 -41.5671 2008.9561 0.0000 182293.5139 0.0000 197404.5015 0.0000 197404.5015 197404.5015 0.0000 LINE MINIMIZER BRACKET: DX 4.47707e-05 0.000225698 DU -1.39893 35.6289 DUDX -62633.7 138.487 315112 LINE MINIMIZER REDUCING GRADIENT FROM 448425 TO 448.425 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 3723.2657 5380.0777 3473.6188 559.3875 -41.6080 2036.4584 0.0000 182214.0680 0.0000 197345.2681 0.0000 197345.2681 197345.2681 0.0000 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 3733.0781 5392.0749 3556.0692 567.1740 -41.6433 2071.9332 0.0000 182142.8314 0.0000 197421.5175 0.0000 197421.5175 197421.5175 0.0000 LINE MINIMIZER BRACKET: DX 0.000284332 0.000284332 DU -59.2334 76.2494 DUDX -448425 30993.7 503669 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 3723.5401 5379.7379 3469.3825 559.0010 -41.6042 2033.3574 0.0000 182221.6509 0.0000 197345.0656 0.0000 197345.0656 197345.0656 0.0000 LINE MINIMIZER BRACKET: DX 0.000255899 2.84332e-05 DU -59.4359 0.202532 DUDX -448425 -16728.3 30993.7 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 3723.4178 5379.8393 3470.7840 559.1283 -41.6055 2034.4358 0.0000 182218.9828 0.0000 197344.9825 0.0000 197344.9825 197344.9825 0.0000 LINE MINIMIZER BRACKET: DX 9.9709e-06 1.84623e-05 DU -0.0831439 0.285676 DUDX -16728.3 -2.90165 30993.7 LINE MINIMIZER REDUCING GRADIENT FROM 467503 TO 467.503 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 3725.2017 5372.2751 3476.4635 558.6184 -41.6121 2039.8968 0.0000 182140.2636 0.0000 197271.1070 0.0000 197271.1070 197271.1070 0.0000 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 3756.0849 5382.6588 3531.4481 564.0822 -41.6127 2050.7724 0.0000 182070.2386 0.0000 197313.6722 0.0000 197313.6722 197313.6722 0.0000 LINE MINIMIZER BRACKET: DX 0.000284007 0.000284007 DU -73.8755 42.5652 DUDX -467503 -53997.2 352630 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 3727.6308 5372.6195 3480.9515 559.0000 -41.6126 2041.0210 0.0000 182130.4864 0.0000 197270.0965 0.0000 197270.0965 197270.0965 0.0000 LINE MINIMIZER BRACKET: DX 3.76111e-05 0.000246396 DU -1.01045 43.5756 DUDX -53997.2 243.633 352630 LINE MINIMIZER REDUCING GRADIENT FROM 393288 TO 393.288 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 3763.8977 5377.4755 3486.4650 566.3850 -41.6057 1997.0132 0.0000 182051.2719 0.0000 197200.9026 0.0000 197200.9026 197200.9026 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 3831.9814 5402.2092 3557.1143 581.4662 -41.5927 1963.8054 0.0000 181980.9204 0.0000 197275.9041 0.0000 197275.9041 197275.9041 0.0000 LINE MINIMIZER BRACKET: DX 0.000359304 0.000359304 DU -69.194 75.0015 DUDX -393288 8022.84 409510 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 3758.8428 5376.0964 3482.9738 565.3025 -41.6066 2000.9230 0.0000 182058.8037 0.0000 197201.3356 0.0000 197201.3356 197201.3356 0.0000 LINE MINIMIZER BRACKET: DX 3.59304e-05 0.000359304 DU -0.433014 75.0015 DUDX -32097.8 8022.84 409510 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 3762.8622 5377.1840 3485.7153 566.1625 -41.6059 1997.7858 0.0000 182052.7699 0.0000 197200.8739 0.0000 197200.8739 197200.8739 0.0000 LINE MINIMIZER BRACKET: DX 2.87505e-05 7.17991e-06 DU -0.461738 0.0287237 DUDX -32097.8 5.2192 8022.84 LINE MINIMIZER REDUCING GRADIENT FROM 461141 TO 461.141 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 3743.6213 5385.1565 3504.5971 573.4477 -41.6140 2011.3043 0.0000 181968.4321 0.0000 197144.9449 0.0000 197144.9449 197144.9449 0.0000 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 3755.0589 5412.4911 3628.7661 590.7098 -41.6153 2031.7495 0.0000 181892.3845 0.0000 197269.5446 0.0000 197269.5446 197269.5446 0.0000 LINE MINIMIZER BRACKET: DX 0.000305425 0.000305425 DU -55.929 124.6 DUDX -461141 103978 720934 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 3744.8519 5382.2641 3493.7763 571.4095 -41.6130 2008.3481 0.0000 181983.1033 0.0000 197142.1402 0.0000 197142.1402 197142.1402 0.0000 LINE MINIMIZER BRACKET: DX 0.000250117 5.53077e-05 DU -58.7336 2.80464 DUDX -461141 -2255.74 103978 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 3744.6838 5382.5247 3494.7052 571.5988 -41.6131 2008.6336 0.0000 181981.6245 0.0000 197142.1574 0.0000 197142.1574 197142.1574 0.0000 LINE MINIMIZER BRACKET: DX 0.000250117 5.53077e-06 DU -58.7336 0.0171913 DUDX -461141 -2255.74 8292.87 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 3744.8157 5382.3184 3493.9688 571.4490 -41.6130 2008.4080 0.0000 181982.7924 0.0000 197142.1393 0.0000 197142.1393 197142.1393 0.0000 LINE MINIMIZER BRACKET: DX 1.16293e-06 4.36784e-06 DU -0.000945397 0.0181367 DUDX -2255.74 -39.1048 8292.87 LINE MINIMIZER REDUCING GRADIENT FROM 441635 TO 441.635 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 3685.3842 5384.8738 3515.8678 574.4103 -41.6153 2070.9593 0.0000 181888.0526 0.0000 197077.9327 0.0000 197077.9327 197077.9327 0.0000 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 3659.5420 5407.2438 3608.7961 586.6264 -41.6114 2147.8880 0.0000 181802.1726 0.0000 197170.6574 0.0000 197170.6574 197170.6574 0.0000 LINE MINIMIZER BRACKET: DX 0.000322329 0.000322329 DU -64.2066 92.7247 DUDX -441635 43864.7 531942 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 3689.8131 5383.7314 3510.4552 573.7001 -41.6154 2064.0800 0.0000 181897.1409 0.0000 197077.3054 0.0000 197077.3054 197077.3054 0.0000 LINE MINIMIZER BRACKET: DX 0.000290096 3.22329e-05 DU -64.8339 0.627321 DUDX -441635 -4820.23 43864.7 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 3689.3551 5383.8368 3510.9644 573.7670 -41.6154 2064.7615 0.0000 181896.2278 0.0000 197077.2972 0.0000 197077.2972 197077.2972 0.0000 LINE MINIMIZER BRACKET: DX 3.22329e-06 2.90096e-05 DU -0.00818686 0.635508 DUDX -4820.23 47.7427 43864.7 LINE MINIMIZER REDUCING GRADIENT FROM 495878 TO 495.878 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 3690.7194 5394.1759 3535.1797 575.4212 -41.6456 2077.9463 0.0000 181787.5757 0.0000 197019.3725 0.0000 197019.3725 197019.3725 0.0000 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 3720.6741 5424.7047 3658.5032 585.4528 -41.6689 2098.2617 0.0000 181687.9148 0.0000 197133.8424 0.0000 197133.8424 197133.8424 0.0000 LINE MINIMIZER BRACKET: DX 0.000292026 0.000292026 DU -57.9247 114.47 DUDX -495878 100046 677531 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 3688.5090 5391.0414 3524.0405 574.5529 -41.6410 2075.2430 0.0000 181805.1720 0.0000 197016.9177 0.0000 197016.9177 197016.9177 0.0000 LINE MINIMIZER BRACKET: DX 0.000243071 4.89544e-05 DU -60.3795 2.45476 DUDX -495878 156.296 100046 LINE MINIMIZER REDUCING GRADIENT FROM 548039 TO 548.039 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 3744.0961 5406.5042 3528.1026 580.4327 -41.7234 2049.6650 0.0000 181679.3872 0.0000 196946.4644 0.0000 196946.4644 196946.4644 0.0000 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 3830.5688 5443.7515 3602.8667 594.0219 -41.7973 2036.0689 0.0000 181563.0475 0.0000 197028.5280 0.0000 197028.5280 197028.5280 0.0000 LINE MINIMIZER BRACKET: DX 0.00026832 0.00026832 DU -70.4533 82.0636 DUDX -548039 22250.8 589094 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 3737.1423 5403.9795 3524.5023 579.4939 -41.7156 2051.6793 0.0000 181691.5490 0.0000 196946.6308 0.0000 196946.6308 196946.6308 0.0000 LINE MINIMIZER BRACKET: DX 2.6832e-05 0.00026832 DU -0.166358 82.0636 DUDX -34611.6 22250.8 589094 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 3741.3402 5405.4910 3526.6104 580.0564 -41.7203 2050.4384 0.0000 181684.1315 0.0000 196946.3476 0.0000 196946.3476 196946.3476 0.0000 LINE MINIMIZER BRACKET: DX 1.63396e-05 1.04924e-05 DU -0.283128 0.116771 DUDX -34611.6 19.4586 22250.8 LINE MINIMIZER REDUCING GRADIENT FROM 425905 TO 425.905 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 3746.2751 5416.7522 3541.5824 586.3761 -41.8167 2086.1606 0.0000 181543.3598 0.0000 196878.6895 0.0000 196878.6895 196878.6895 0.0000 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 3783.0836 5447.7833 3622.7480 601.2501 -41.9054 2129.5318 0.0000 181411.0994 0.0000 196953.5908 0.0000 196953.5908 196953.5908 0.0000 LINE MINIMIZER BRACKET: DX 0.000325369 0.000325369 DU -67.6581 74.9013 DUDX -425905 10497.8 450743 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 3744.3521 5414.7402 3537.1002 585.3603 -41.8074 2082.2535 0.0000 181557.0615 0.0000 196879.0604 0.0000 196879.0604 196879.0604 0.0000 LINE MINIMIZER BRACKET: DX 3.25369e-05 0.000325369 DU -0.370883 74.9013 DUDX -33274.7 10497.8 450743 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 3745.7852 5416.2519 3540.4476 586.1248 -41.8144 2085.2171 0.0000 181546.6366 0.0000 196878.6487 0.0000 196878.6487 196878.6487 0.0000 LINE MINIMIZER BRACKET: DX 2.47374e-05 7.7995e-06 DU -0.411708 0.0408248 DUDX -33274.7 1.47745 10497.8 LINE MINIMIZER REDUCING GRADIENT FROM 449067 TO 449.067 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 3729.7961 5440.6372 3548.9225 594.4668 -41.8824 2147.7838 0.0000 181397.1394 0.0000 196816.8634 0.0000 196816.8634 196816.8634 0.0000 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 3742.8717 5481.7673 3629.0307 609.9765 -41.9440 2219.7039 0.0000 181255.2202 0.0000 196896.6263 0.0000 196896.6263 196896.6263 0.0000 LINE MINIMIZER BRACKET: DX 0.000293029 0.000293029 DU -61.7853 79.7629 DUDX -449067 29478.9 515033 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 3730.0957 5437.4465 3544.8545 593.3089 -41.8759 2141.1211 0.0000 181411.7579 0.0000 196816.7087 0.0000 196816.7087 196816.7087 0.0000 LINE MINIMIZER BRACKET: DX 0.000263726 2.93029e-05 DU -61.94 0.154681 DUDX -449067 -18897 29478.9 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 3729.9441 5438.6736 3546.3587 593.7529 -41.8785 2143.7140 0.0000 181406.0357 0.0000 196816.6005 0.0000 196816.6005 196816.6005 0.0000 LINE MINIMIZER BRACKET: DX 1.14523e-05 1.78506e-05 DU -0.108187 0.262868 DUDX -18897 -1.8123 29478.9 LINE MINIMIZER REDUCING GRADIENT FROM 519137 TO 519.137 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 3747.4032 5470.3652 3549.1755 601.3994 -41.9278 2165.3741 0.0000 181249.0839 0.0000 196740.8734 0.0000 196740.8734 196740.8734 0.0000 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 3786.0496 5516.8914 3599.9315 614.7077 -41.9706 2193.2302 0.0000 181099.4641 0.0000 196768.3039 0.0000 196768.3039 196768.3039 0.0000 LINE MINIMIZER BRACKET: DX 0.000243244 0.000243244 DU -75.727 27.4305 DUDX -519137 -101336 328786 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 3754.5889 5480.0384 3556.8267 604.0369 -41.9386 2171.3920 0.0000 181212.9917 0.0000 196737.9361 0.0000 196737.9361 196737.9361 0.0000 LINE MINIMIZER BRACKET: DX 5.75637e-05 0.00018568 DU -2.93731 30.3678 DUDX -101336 -594.513 328786 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 3757.1623 5483.3357 3559.8699 604.9554 -41.9419 2173.4080 0.0000 181201.4394 0.0000 196738.2288 0.0000 196738.2288 196738.2288 0.0000 LINE MINIMIZER BRACKET: DX 5.75637e-05 1.8568e-05 DU -2.93731 0.292627 DUDX -101336 -594.513 32042.2 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 3754.8407 5480.3643 3557.1183 604.1272 -41.9389 2171.5920 0.0000 181211.8350 0.0000 196737.9386 0.0000 196737.9386 196737.9386 0.0000 LINE MINIMIZER BRACKET: DX 5.75637e-05 1.8568e-06 DU -2.93731 0.00248012 DUDX -101336 -594.513 2666.06 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 3754.6276 5480.0886 3556.8714 604.0508 -41.9386 2171.4228 0.0000 181212.8139 0.0000 196737.9365 0.0000 196737.9365 196737.9365 0.0000 LINE MINIMIZER BRACKET: DX 5.75637e-05 2.85952e-07 DU -2.93731 0.000324311 DUDX -101336 -594.513 -92.4192 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 3754.5889 5480.0384 3556.8267 604.0369 -41.9386 2171.3920 0.0000 181212.9917 0.0000 196737.9361 0.0000 196737.9361 196737.9361 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 559525 TO 559.525 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 3793.3976 5521.5783 3567.3093 609.8038 -41.9951 2164.9123 0.0000 181052.8690 0.0000 196667.8752 0.0000 196667.8752 196667.8752 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 3850.8932 5577.2825 3629.7380 620.5741 -42.0451 2164.9445 0.0000 180900.1945 0.0000 196701.5818 0.0000 196701.5818 196701.5818 0.0000 LINE MINIMIZER BRACKET: DX 0.000218029 0.000218029 DU -70.0609 33.7066 DUDX -559525 -82914.9 390779 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 3802.0702 5530.2804 3574.5203 611.3282 -42.0043 2164.4459 0.0000 181025.6619 0.0000 196666.3024 0.0000 196666.3024 196666.3024 0.0000 LINE MINIMIZER BRACKET: DX 3.80566e-05 0.000179972 DU -1.57285 35.2795 DUDX -82914.9 270.457 390779 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 637273 TO 637.273 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 3756.3959 5514.4548 3646.2516 613.0672 -42.0430 2195.9086 0.0000 181010.9951 0.0000 196695.0301 0.0000 196695.0301 196695.0301 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000312486 DU 0 28.7277 DUDX -637273 -637273 746713 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 3778.4742 5522.4604 3559.9278 609.8217 -42.0211 2177.4540 0.0000 181019.0264 0.0000 196625.1434 0.0000 196625.1434 196625.1434 0.0000 LINE MINIMIZER BRACKET: DX 0.000136545 0.000175941 DU -41.159 69.8867 DUDX -637273 24164.9 746713 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 3780.5808 5523.1866 3557.9082 609.8036 -42.0194 2176.1016 0.0000 181019.6743 0.0000 196625.2357 0.0000 196625.2357 196625.2357 0.0000 LINE MINIMIZER BRACKET: DX 1.36545e-05 0.000175941 DU -0.0923543 69.8867 DUDX -37873.6 24164.9 746713 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 3779.2905 5522.7425 3559.0524 609.8104 -42.0205 2176.9243 0.0000 181019.2791 0.0000 196625.0787 0.0000 196625.0787 196625.0787 0.0000 LINE MINIMIZER BRACKET: DX 8.32027e-06 5.33422e-06 DU -0.157036 0.0646819 DUDX -37873.6 62.1671 24164.9 LINE MINIMIZER REDUCING GRADIENT FROM 353670 TO 353.67 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 3749.9348 5503.0884 3589.0612 603.0610 -42.0821 2195.7646 0.0000 180981.8458 0.0000 196580.6737 0.0000 196580.6737 196580.6737 0.0000 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 3794.3322 5508.5575 3723.4727 607.9377 -42.1452 2222.9008 0.0000 180947.4094 0.0000 196762.4651 0.0000 196762.4651 196762.4651 0.0000 LINE MINIMIZER BRACKET: DX 0.000469047 0.000469047 DU -44.405 181.791 DUDX -353670 154566 614286 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 3750.9685 5506.5208 3567.7365 603.8473 -42.0628 2189.0031 0.0000 180993.1343 0.0000 196569.1477 0.0000 196569.1477 196569.1477 0.0000 LINE MINIMIZER BRACKET: DX 0.000323606 0.000145442 DU -55.931 11.526 DUDX -353670 3109.83 154566 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 3752.1749 5507.6119 3564.4034 604.1776 -42.0585 2187.6087 0.0000 180995.6842 0.0000 196569.6021 0.0000 196569.6021 196569.6021 0.0000 LINE MINIMIZER BRACKET: DX 3.23606e-05 0.000145442 DU -0.454452 11.526 DUDX -31286.1 3109.83 154566 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 3751.0730 5506.6246 3567.3796 603.8777 -42.0624 2188.8619 0.0000 180993.3884 0.0000 196569.1429 0.0000 196569.1429 196569.1429 0.0000 LINE MINIMIZER BRACKET: DX 2.91245e-05 3.23606e-06 DU -0.459265 0.00481285 DUDX -31286.1 -317.9 3109.83 LINE MINIMIZER REDUCING GRADIENT FROM 367993 TO 367.993 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 3813.8060 5503.9926 3571.3833 601.4155 -42.1162 2124.7653 0.0000 180944.1183 0.0000 196517.3648 0.0000 196517.3648 196517.3648 0.0000 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 3921.9641 5525.0341 3681.8209 609.2854 -42.1704 2070.4771 0.0000 180898.9285 0.0000 196665.3396 0.0000 196665.3396 196665.3396 0.0000 LINE MINIMIZER BRACKET: DX 0.00042374 0.00042374 DU -51.7781 147.975 DUDX -367993 118803 574220 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 3794.0796 5502.4569 3560.0804 601.0583 -42.1029 2139.6054 0.0000 180955.8853 0.0000 196511.0631 0.0000 196511.0631 196511.0631 0.0000 LINE MINIMIZER BRACKET: DX 0.000319295 0.000104445 DU -58.0797 6.30165 DUDX -367993 1550.95 118803 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 3788.6025 5502.2735 3557.9441 601.0750 -42.0989 2144.2635 0.0000 180959.5320 0.0000 196511.5917 0.0000 196511.5917 196511.5917 0.0000 LINE MINIMIZER BRACKET: DX 3.19295e-05 0.000104445 DU -0.528576 6.30165 DUDX -34672.6 1550.95 118803 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 3793.5202 5502.4326 3559.8387 601.0573 -42.1025 2140.0687 0.0000 180956.2484 0.0000 196511.0635 0.0000 196511.0635 196511.0635 0.0000 LINE MINIMIZER BRACKET: DX 3.19295e-06 0.000104445 DU -0.00033688 6.30165 DUDX -2063.32 1550.95 118803 LINE MINIMIZER REDUCING GRADIENT FROM 368512 TO 368.512 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 3811.0913 5511.1457 3562.0006 599.8244 -42.1513 2106.9782 0.0000 180901.1211 0.0000 196450.0100 0.0000 196450.0100 196450.0100 0.0000 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 3851.0076 5541.3669 3668.9457 609.4130 -42.1989 2081.2274 0.0000 180851.5256 0.0000 196561.2874 0.0000 196561.2874 196561.2874 0.0000 LINE MINIMIZER BRACKET: DX 0.000399885 0.000399885 DU -61.0535 111.277 DUDX -368512 63390 491836 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 3807.1168 5508.5209 3555.0981 599.3349 -42.1442 2111.3605 0.0000 180908.8639 0.0000 196448.1509 0.0000 196448.1509 196448.1509 0.0000 LINE MINIMIZER BRACKET: DX 0.000341226 5.86591e-05 DU -62.9126 1.85911 DUDX -368512 17.8186 63390 LINE MINIMIZER REDUCING GRADIENT FROM 435178 TO 435.178 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 3764.0227 5519.8444 3562.7128 597.5763 -42.2055 2139.3223 0.0000 180846.2784 0.0000 196387.5514 0.0000 196387.5514 196387.5514 0.0000 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 3749.2198 5550.9203 3654.1731 604.0414 -42.2657 2175.7320 0.0000 180789.7837 0.0000 196481.6046 0.0000 196481.6046 196481.6046 0.0000 LINE MINIMIZER BRACKET: DX 0.000317386 0.000317386 DU -60.5995 94.0532 DUDX -435178 53410.1 538238 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 3767.3826 5517.6472 3557.7440 597.3698 -42.1989 2135.8548 0.0000 180852.8240 0.0000 196386.6235 0.0000 196386.6235 196386.6235 0.0000 LINE MINIMIZER BRACKET: DX 0.000282698 3.46881e-05 DU -61.5273 0.927864 DUDX -435178 70.9836 53410.1 LINE MINIMIZER REDUCING GRADIENT FROM 424028 TO 424.028 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 3755.7417 5537.9926 3563.9270 595.9819 -42.2456 2149.9080 0.0000 180783.7015 0.0000 196345.0070 0.0000 196345.0070 196345.0070 0.0000 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 3771.6812 5574.1585 3692.4348 603.3902 -42.2913 2169.6987 0.0000 180721.4079 0.0000 196490.4799 0.0000 196490.4799 196490.4799 0.0000 LINE MINIMIZER BRACKET: DX 0.000317784 0.000317784 DU -41.6165 145.473 DUDX -424028 163287 752343 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 3756.2356 5530.7570 3549.9404 595.4835 -42.2327 2145.4319 0.0000 180802.2014 0.0000 196337.8170 0.0000 196337.8170 196337.8170 0.0000 LINE MINIMIZER BRACKET: DX 0.000229609 8.81748e-05 DU -48.8065 7.18999 DUDX -424028 -209.145 163287 LINE MINIMIZER REDUCING GRADIENT FROM 376727 TO 376.727 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 3801.4992 5546.1378 3542.8807 595.3581 -42.2427 2108.3968 0.0000 180727.0234 0.0000 196279.0532 0.0000 196279.0532 196279.0532 0.0000 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 3876.6066 5578.8547 3616.3928 604.3533 -42.2503 2078.9619 0.0000 180659.2945 0.0000 196372.2135 0.0000 196372.2135 196372.2135 0.0000 LINE MINIMIZER BRACKET: DX 0.000356049 0.000356049 DU -58.7638 93.1603 DUDX -376727 47730.5 475510 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 3794.9477 5543.5478 3539.6773 594.9167 -42.2417 2112.1701 0.0000 180735.0856 0.0000 196278.1035 0.0000 196278.1035 196278.1035 0.0000 LINE MINIMIZER BRACKET: DX 0.000316114 3.99353e-05 DU -59.7134 0.94967 DUDX -376727 -168.988 47730.5 LINE MINIMIZER REDUCING GRADIENT FROM 320689 TO 320.689 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 3812.9842 5546.2496 3547.7571 590.0567 -42.2844 2124.1351 0.0000 180652.6186 0.0000 196231.5168 0.0000 196231.5168 196231.5168 0.0000 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 3863.2588 5568.4662 3658.2531 594.6607 -42.3239 2141.9698 0.0000 180578.2320 0.0000 196362.5168 0.0000 196362.5168 196362.5168 0.0000 LINE MINIMIZER BRACKET: DX 0.000423915 0.000423915 DU -46.5867 131 DUDX -320689 101023 515736 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 3805.7485 5543.8248 3536.3259 590.3660 -42.2745 2120.7475 0.0000 180671.6301 0.0000 196226.3683 0.0000 196226.3683 196226.3683 0.0000 LINE MINIMIZER BRACKET: DX 0.000322395 0.00010152 DU -51.7352 5.14847 DUDX -320689 308.412 101023 LINE MINIMIZER REDUCING GRADIENT FROM 379792 TO 379.792 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 3788.5687 5547.5144 3542.8339 591.4780 -42.2989 2169.7255 0.0000 180586.8804 0.0000 196184.7022 0.0000 196184.7022 196184.7022 0.0000 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 3801.5308 5571.5909 3657.8474 601.7021 -42.3200 2226.6266 0.0000 180510.5961 0.0000 196327.5739 0.0000 196327.5739 196327.5739 0.0000 LINE MINIMIZER BRACKET: DX 0.000355594 0.000355594 DU -41.6662 142.872 DUDX -379792 145401 653938 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 3790.3412 5544.4589 3529.8588 590.2434 -42.2925 2155.3948 0.0000 180609.5041 0.0000 196177.5087 0.0000 196177.5087 196177.5087 0.0000 LINE MINIMIZER BRACKET: DX 0.000257139 9.84553e-05 DU -48.8596 7.19346 DUDX -379792 495.957 145401 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 3791.1821 5543.9177 3527.8696 590.0372 -42.2907 2151.7504 0.0000 180615.5187 0.0000 196177.9850 0.0000 196177.9850 196177.9850 0.0000 LINE MINIMIZER BRACKET: DX 2.57139e-05 9.84553e-05 DU -0.476293 7.19346 DUDX -37563 495.957 145401 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 3790.4182 5544.4000 3529.6336 590.2206 -42.2923 2155.0285 0.0000 180610.1031 0.0000 196177.5119 0.0000 196177.5119 196177.5119 0.0000 LINE MINIMIZER BRACKET: DX 2.57139e-06 9.84553e-05 DU -0.00316252 7.19346 DUDX -3306.65 495.957 145401 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 3790.3521 5544.4504 3529.8261 590.2401 -42.2924 2155.3421 0.0000 180609.5901 0.0000 196177.5086 0.0000 196177.5086 196177.5086 0.0000 LINE MINIMIZER BRACKET: DX 2.20192e-06 3.6947e-07 DU -0.00330916 0.000146639 DUDX -3306.65 -50.3741 495.957 LINE MINIMIZER REDUCING GRADIENT FROM 310437 TO 310.437 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 3794.2710 5554.0686 3538.5473 588.3226 -42.2786 2169.7779 0.0000 180524.8493 0.0000 196127.5581 0.0000 196127.5581 196127.5581 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 3833.0843 5586.8370 3633.3770 595.9987 -42.2608 2192.2371 0.0000 180449.4214 0.0000 196248.6947 0.0000 196248.6947 196248.6947 0.0000 LINE MINIMIZER BRACKET: DX 0.000432944 0.000432944 DU -49.9504 121.137 DUDX -310437 81129.7 479352 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 3790.6238 5550.1877 3529.7469 587.9388 -42.2818 2166.1559 0.0000 180541.5805 0.0000 196123.9518 0.0000 196123.9518 196123.9518 0.0000 LINE MINIMIZER BRACKET: DX 0.00034357 8.93739e-05 DU -53.5567 3.6063 DUDX -310437 -366.652 81129.7 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 3790.9218 5550.5314 3530.4620 587.9588 -42.2815 2166.5029 0.0000 180539.8894 0.0000 196123.9848 0.0000 196123.9848 196123.9848 0.0000 LINE MINIMIZER BRACKET: DX 0.00034357 8.93739e-06 DU -53.5567 0.0330077 DUDX -310437 -366.652 7770.25 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 3790.6529 5550.2216 3529.8168 587.9406 -42.2818 2166.1905 0.0000 180541.4111 0.0000 196123.9517 0.0000 196123.9517 196123.9517 0.0000 LINE MINIMIZER BRACKET: DX 8.93739e-07 8.04365e-06 DU -0.000128122 0.0331358 DUDX -366.652 446.924 7770.25 LINE MINIMIZER REDUCING GRADIENT FROM 302690 TO 302.69 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 3837.8933 5554.3136 3562.0125 591.3197 -42.2899 2155.8101 0.0000 180457.4721 0.0000 196116.5314 0.0000 196116.5314 196116.5314 0.0000 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 0.0219539 s/step 0.254096 days/ns 81.3789 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 3926.4795 5579.4732 3752.0717 607.3200 -42.2946 2154.0105 0.0000 180382.8702 0.0000 196359.9305 0.0000 196359.9305 196359.9305 0.0000 LINE MINIMIZER BRACKET: DX 0.000441037 0.000441037 DU -7.4203 243.399 DUDX -302690 269278 831170 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 3810.5517 5549.7722 3526.9317 588.1490 -42.2865 2159.6367 0.0000 180495.8074 0.0000 196088.5621 0.0000 196088.5621 196088.5621 0.0000 LINE MINIMIZER BRACKET: DX 0.000233486 0.000207551 DU -35.3896 27.9693 DUDX -302690 -5.23668 269278 LINE MINIMIZER REDUCING GRADIENT FROM 271768 TO 271.768 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 3834.6195 5538.1066 3544.3538 600.1561 -42.2608 2178.5079 0.0000 180415.3921 0.0000 196068.8751 0.0000 196068.8751 196068.8751 0.0000 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 3897.9436 5547.1481 3674.2146 622.9509 -42.2307 2203.8810 0.0000 180343.3859 0.0000 196247.2934 0.0000 196247.2934 196247.2934 0.0000 LINE MINIMIZER BRACKET: DX 0.000449634 0.000449634 DU -19.687 178.418 DUDX -271768 180817 608328 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 3820.2633 5540.3312 3523.1396 593.9976 -42.2717 2170.1357 0.0000 180446.7490 0.0000 196052.3446 0.0000 196052.3446 196052.3446 0.0000 LINE MINIMIZER BRACKET: DX 0.000268644 0.000180991 DU -36.2175 16.5305 DUDX -271768 1173.26 180817 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 3818.6705 5540.9459 3521.5959 593.2346 -42.2732 2168.9823 0.0000 180451.5190 0.0000 196052.6749 0.0000 196052.6749 196052.6749 0.0000 LINE MINIMIZER BRACKET: DX 2.68644e-05 0.000180991 DU -0.330309 16.5305 DUDX -25828 1173.26 180817 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 3820.0978 5540.3893 3522.9663 593.9196 -42.2719 2170.0193 0.0000 180447.2241 0.0000 196052.3445 0.0000 196052.3445 196052.3445 0.0000 LINE MINIMIZER BRACKET: DX 2.41779e-05 2.68644e-06 DU -0.330418 0.00010901 DUDX -25828 -1522.58 1173.26 LINE MINIMIZER REDUCING GRADIENT FROM 264071 TO 264.071 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 3805.6116 5537.4325 3533.3010 594.3673 -42.2561 2223.7055 0.0000 180370.0718 0.0000 196022.2335 0.0000 196022.2335 196022.2335 0.0000 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 3818.6242 5551.8810 3642.8856 603.8053 -42.2369 2283.8340 0.0000 180299.9136 0.0000 196158.7067 0.0000 196158.7067 196158.7067 0.0000 LINE MINIMIZER BRACKET: DX 0.000428035 0.000428035 DU -30.111 136.473 DUDX -264071 124260 512820 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 3807.2766 5536.4728 3519.2019 593.2430 -42.2615 2205.8778 0.0000 180393.9497 0.0000 196013.7603 0.0000 196013.7603 196013.7603 0.0000 LINE MINIMIZER BRACKET: DX 0.000291381 0.000136654 DU -38.5842 8.47317 DUDX -264071 -216.631 124260 LINE MINIMIZER REDUCING GRADIENT FROM 285889 TO 285.889 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 3809.4519 5533.5735 3531.6535 593.2038 -42.3117 2226.9132 0.0000 180320.7119 0.0000 195973.1961 0.0000 195973.1961 195973.1961 0.0000 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 3835.6597 5544.9632 3622.3376 599.2968 -42.3581 2253.1160 0.0000 180253.5944 0.0000 196066.6097 0.0000 196066.6097 196066.6097 0.0000 LINE MINIMIZER BRACKET: DX 0.000375096 0.000375096 DU -40.5642 93.4136 DUDX -285889 70213.3 427676 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 3807.1266 5533.0105 3523.0288 592.7276 -42.3021 2222.3691 0.0000 180334.6503 0.0000 195970.6108 0.0000 195970.6108 195970.6108 0.0000 LINE MINIMIZER BRACKET: DX 0.000301264 7.38316e-05 DU -43.1496 2.58537 DUDX -285889 -131.643 70213.3 LINE MINIMIZER REDUCING GRADIENT FROM 337669 TO 337.669 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 3839.4962 5537.1609 3526.2448 594.2883 -42.3651 2210.7700 0.0000 180260.6311 0.0000 195926.2263 0.0000 195926.2263 195926.2263 0.0000 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 3894.4255 5555.9990 3599.4418 602.8259 -42.4251 2204.8474 0.0000 180192.6865 0.0000 196007.8010 0.0000 196007.8010 196007.8010 0.0000 LINE MINIMIZER BRACKET: DX 0.000317926 0.000317926 DU -44.3845 81.5748 DUDX -337669 58849.6 453337 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 3833.2663 5535.6158 3521.3359 593.6190 -42.3560 2212.1307 0.0000 180271.2282 0.0000 195924.8399 0.0000 195924.8399 195924.8399 0.0000 LINE MINIMIZER BRACKET: DX 0.000270787 4.71384e-05 DU -45.7709 1.38641 DUDX -337669 -20.65 58849.6 LINE MINIMIZER REDUCING GRADIENT FROM 291061 TO 291.061 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 3833.2931 5551.0722 3531.7043 599.0547 -42.4367 2220.0671 0.0000 180193.3716 0.0000 195886.1263 0.0000 195886.1263 195886.1263 0.0000 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 3854.0655 5580.6495 3629.0714 611.9541 -42.5141 2233.0943 0.0000 180121.7178 0.0000 195988.0384 0.0000 195988.0384 195988.0384 0.0000 LINE MINIMIZER BRACKET: DX 0.000371604 0.000371604 DU -38.7136 101.912 DUDX -291061 84378.5 463958 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 3831.4822 5546.3820 3521.8886 597.1911 -42.4189 2217.8510 0.0000 180210.2588 0.0000 195882.6348 0.0000 195882.6348 195882.6348 0.0000 LINE MINIMIZER BRACKET: DX 0.000288459 8.31453e-05 DU -42.2051 3.4915 DUDX -291061 -355.788 84378.5 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 3831.6167 5546.8192 3522.6739 597.3606 -42.4207 2218.0612 0.0000 180208.5564 0.0000 195882.6672 0.0000 195882.6672 195882.6672 0.0000 LINE MINIMIZER BRACKET: DX 0.000288459 8.31453e-06 DU -42.2051 0.0323928 DUDX -291061 -355.788 8105.73 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 3831.4952 5546.4254 3521.9651 597.2078 -42.4191 2217.8719 0.0000 180210.0884 0.0000 195882.6349 0.0000 195882.6349 195882.6349 0.0000 LINE MINIMIZER BRACKET: DX 0.000288459 8.31453e-07 DU -42.2051 9.42574e-05 DUDX -291061 -355.788 490.195 LINE MINIMIZER REDUCING GRADIENT FROM 322920 TO 322.92 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 3802.9906 5559.8151 3525.3454 605.8722 -42.5146 2255.4430 0.0000 180130.8072 0.0000 195837.7589 0.0000 195837.7589 195837.7589 0.0000 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 3797.3464 5585.4893 3597.4835 620.3953 -42.6065 2299.3492 0.0000 180057.4218 0.0000 195914.8789 0.0000 195914.8789 195914.8789 0.0000 LINE MINIMIZER BRACKET: DX 0.000326711 0.000326711 DU -44.8759 77.12 DUDX -322920 48985.3 423058 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 3805.4381 5557.3528 3520.9769 604.3992 -42.5023 2250.1491 0.0000 180140.8960 0.0000 195836.7099 0.0000 195836.7099 195836.7099 0.0000 LINE MINIMIZER BRACKET: DX 0.000283768 4.29426e-05 DU -45.9249 1.04899 DUDX -322920 -116.324 48985.3 LINE MINIMIZER REDUCING GRADIENT FROM 310338 TO 310.338 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 3811.8830 5576.9314 3518.6930 606.4798 -42.5676 2261.4833 0.0000 180056.8997 0.0000 195789.8026 0.0000 195789.8026 195789.8026 0.0000 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 3842.1571 5609.4893 3577.1278 615.1888 -42.6301 2277.6015 0.0000 179978.7457 0.0000 195857.6802 0.0000 195857.6802 195857.6802 0.0000 LINE MINIMIZER BRACKET: DX 0.000335467 0.000335467 DU -46.9074 67.8776 DUDX -310338 30987.4 373920 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 3810.1728 5574.3909 3516.1878 605.9713 -42.5612 2260.1357 0.0000 180065.0393 0.0000 195789.3366 0.0000 195789.3366 195789.3366 0.0000 LINE MINIMIZER BRACKET: DX 0.00030192 3.35467e-05 DU -47.3733 0.465949 DUDX -310338 -3224.7 30987.4 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 3810.3331 5574.6391 3516.4110 606.0192 -42.5619 2260.2683 0.0000 180064.2229 0.0000 195789.3317 0.0000 195789.3317 195789.3317 0.0000 LINE MINIMIZER BRACKET: DX 3.35467e-06 3.0192e-05 DU -0.00488781 0.470836 DUDX -3224.7 195.805 30987.4 LINE MINIMIZER REDUCING GRADIENT FROM 299710 TO 299.71 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 3857.9156 5589.7924 3541.1315 603.7144 -42.6130 2235.4143 0.0000 179974.3736 0.0000 195759.7287 0.0000 195759.7287 195759.7287 0.0000 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 3925.9471 5616.3285 3656.8103 609.0195 -42.6609 2217.5251 0.0000 179890.1121 0.0000 195873.0818 0.0000 195873.0818 195873.0818 0.0000 LINE MINIMIZER BRACKET: DX 0.000341397 0.000341397 DU -29.603 113.353 DUDX -299710 124941 536440 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 3841.7585 5584.1460 3524.1488 603.5984 -42.5983 2242.0162 0.0000 180000.3247 0.0000 195753.3944 0.0000 195753.3944 195753.3944 0.0000 LINE MINIMIZER BRACKET: DX 0.000240631 0.000100765 DU -35.9374 6.33434 DUDX -299710 600.556 124941 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 3838.1623 5582.9435 3521.2827 603.6692 -42.5947 2243.6831 0.0000 180006.5926 0.0000 195753.7386 0.0000 195753.7386 195753.7386 0.0000 LINE MINIMIZER BRACKET: DX 2.40631e-05 0.000100765 DU -0.344232 6.33434 DUDX -29258.7 600.556 124941 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 3841.3943 5584.0232 3523.8414 603.6038 -42.5979 2242.1813 0.0000 180000.9501 0.0000 195753.3963 0.0000 195753.3963 195753.3963 0.0000 LINE MINIMIZER BRACKET: DX 2.40631e-06 0.000100765 DU -0.00192555 6.33434 DUDX -2382.37 600.556 124941 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 3841.6804 5584.1196 3524.0825 603.5996 -42.5982 2242.0516 0.0000 180000.4584 0.0000 195753.3938 0.0000 195753.3938 195753.3938 0.0000 LINE MINIMIZER BRACKET: DX 1.89048e-06 5.15836e-07 DU -0.00250629 0.000580738 DUDX -2382.37 -38.8238 600.556 LINE MINIMIZER REDUCING GRADIENT FROM 300243 TO 300.243 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 3872.0944 5599.9720 3534.8461 604.7466 -42.6724 2234.4850 0.0000 179903.2263 0.0000 195706.6981 0.0000 195706.6981 195706.6981 0.0000 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 3924.2337 5629.1244 3606.1319 612.3679 -42.7439 2231.5306 0.0000 179811.3712 0.0000 195772.0160 0.0000 195772.0160 195772.0160 0.0000 LINE MINIMIZER BRACKET: DX 0.000338727 0.000338727 DU -46.6957 65.3179 DUDX -300243 26275.9 360129 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 3868.0747 5597.7877 3531.0808 604.3413 -42.6651 2235.0354 0.0000 179912.7136 0.0000 195706.3684 0.0000 195706.3684 195706.3684 0.0000 LINE MINIMIZER BRACKET: DX 0.000304854 3.38727e-05 DU -47.0254 0.329624 DUDX -300243 -6816.47 26275.9 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 3868.8849 5598.2267 3531.8067 604.4195 -42.6666 2234.9183 0.0000 179910.7549 0.0000 195706.3443 0.0000 195706.3443 195706.3443 0.0000 LINE MINIMIZER BRACKET: DX 6.97655e-06 2.68961e-05 DU -0.0240932 0.353717 DUDX -6816.47 -6.94269 26275.9 LINE MINIMIZER REDUCING GRADIENT FROM 309129 TO 309.129 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 3852.0702 5619.6021 3534.4632 613.7650 -42.7325 2273.4442 0.0000 179814.9617 0.0000 195665.5739 0.0000 195665.5739 195665.5739 0.0000 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 3854.4833 5653.6307 3603.2040 629.5082 -42.7951 2318.7363 0.0000 179724.5019 0.0000 195741.2694 0.0000 195741.2694 195741.2694 0.0000 LINE MINIMIZER BRACKET: DX 0.000318992 0.000318992 DU -40.7704 75.6955 DUDX -309129 54277.9 420312 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 3853.3565 5615.6164 3529.8757 611.9658 -42.7229 2267.2848 0.0000 179828.9117 0.0000 195664.2880 0.0000 195664.2880 195664.2880 0.0000 LINE MINIMIZER BRACKET: DX 0.000271449 4.75436e-05 DU -42.0563 1.28591 DUDX -309129 -158.942 54277.9 LINE MINIMIZER REDUCING GRADIENT FROM 302402 TO 302.402 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 3837.6139 5643.4675 3546.3534 614.0184 -42.7939 2296.1423 0.0000 179734.9822 0.0000 195629.7839 0.0000 195629.7839 195629.7839 0.0000 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 3839.8056 5682.3870 3642.4799 622.7341 -42.8626 2329.4396 0.0000 179646.1038 0.0000 195720.0874 0.0000 195720.0874 195720.0874 0.0000 LINE MINIMIZER BRACKET: DX 0.000317551 0.000317551 DU -34.5041 90.3035 DUDX -302402 86652 482594 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 3839.5803 5636.3344 3535.8611 612.9902 -42.7783 2289.3665 0.0000 179755.3964 0.0000 195626.7505 0.0000 195626.7505 195626.7505 0.0000 LINE MINIMIZER BRACKET: DX 0.000247108 7.04433e-05 DU -37.5375 3.03336 DUDX -302402 -456.627 86652 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 3839.3442 5637.0232 3536.7339 613.0783 -42.7799 2290.0343 0.0000 179753.3439 0.0000 195626.7779 0.0000 195626.7779 195626.7779 0.0000 LINE MINIMIZER BRACKET: DX 0.000247108 7.04433e-06 DU -37.5375 0.0273704 DUDX -302402 -456.627 8235.22 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 3839.5563 5636.4030 3535.9466 612.9988 -42.7785 2289.4332 0.0000 179755.1913 0.0000 195626.7508 0.0000 195626.7508 195626.7508 0.0000 LINE MINIMIZER BRACKET: DX 0.000247108 7.04433e-07 DU -37.5375 0.000241548 DUDX -302402 -456.627 412.364 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 3839.5735 5636.3540 3535.8855 612.9927 -42.7783 2289.3855 0.0000 179755.3376 0.0000 195626.7503 0.0000 195626.7503 195626.7503 0.0000 LINE MINIMIZER BRACKET: DX 2.01159e-07 5.03274e-07 DU -0.000196844 0.000438392 DUDX -456.627 -208.485 412.364 LINE MINIMIZER REDUCING GRADIENT FROM 306577 TO 306.577 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 3854.7109 5672.4989 3546.3079 616.0174 -42.8595 2274.5127 0.0000 179661.9808 0.0000 195583.1691 0.0000 195583.1691 195583.1691 0.0000 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 3890.2065 5720.4024 3612.7837 625.2456 -42.9380 2264.5956 0.0000 179574.0064 0.0000 195644.3022 0.0000 195644.3022 195644.3022 0.0000 LINE MINIMIZER BRACKET: DX 0.00031023 0.00031023 DU -43.5812 61.133 DUDX -306577 27016.8 368357 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 3852.2937 5668.3550 3542.7615 615.4367 -42.8515 2275.7779 0.0000 179671.0807 0.0000 195582.8539 0.0000 195582.8539 195582.8539 0.0000 LINE MINIMIZER BRACKET: DX 0.000279207 3.1023e-05 DU -43.8964 0.315186 DUDX -306577 -6706.83 27016.8 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 3852.7582 5669.1695 3543.4220 615.5472 -42.8531 2275.5224 0.0000 179669.2680 0.0000 195582.8341 0.0000 195582.8341 195582.8341 0.0000 LINE MINIMIZER BRACKET: DX 6.16801e-06 2.4855e-05 DU -0.0198215 0.335007 DUDX -6706.83 -7.84278 27016.8 LINE MINIMIZER REDUCING GRADIENT FROM 259414 TO 259.414 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 3868.9226 5701.5512 3547.1882 618.0466 -42.8843 2273.5785 0.0000 179569.3569 0.0000 195535.7598 0.0000 195535.7598 195535.7598 0.0000 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 3903.0937 5745.9038 3603.4501 626.7537 -42.9117 2276.0286 0.0000 179475.5661 0.0000 195587.8843 0.0000 195587.8843 195587.8843 0.0000 LINE MINIMIZER BRACKET: DX 0.000370947 0.000370947 DU -47.0743 52.1245 DUDX -259414 6208.44 275365 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 3866.5020 5697.7741 3544.4564 617.5155 -42.8813 2273.5784 0.0000 179579.0803 0.0000 195536.0254 0.0000 195536.0254 195536.0254 0.0000 LINE MINIMIZER BRACKET: DX 3.70947e-05 0.000370947 DU -0.2656 52.1245 DUDX -20523.5 6208.44 275365 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 3868.3445 5700.6635 3546.5071 617.9177 -42.8836 2273.5746 0.0000 179571.6096 0.0000 195535.7334 0.0000 195535.7334 195535.7334 0.0000 LINE MINIMIZER BRACKET: DX 2.84812e-05 8.61354e-06 DU -0.292024 0.0264242 DUDX -20523.5 -1.14364 6208.44 LINE MINIMIZER REDUCING GRADIENT FROM 274587 TO 274.587 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 3854.4961 5724.3230 3555.2275 616.9976 -42.8915 2313.2575 0.0000 179472.4437 0.0000 195493.8539 0.0000 195493.8539 195493.8539 0.0000 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 3856.1638 5758.1408 3616.3083 620.9037 -42.8959 2357.9810 0.0000 179378.6528 0.0000 195545.2546 0.0000 195545.2546 195545.2546 0.0000 LINE MINIMIZER BRACKET: DX 0.000321455 0.000321455 DU -41.8795 51.4007 DUDX -274587 14616.9 304768 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 3855.1831 5721.5003 3551.9962 616.8726 -42.8908 2309.0677 0.0000 179482.1217 0.0000 195493.8509 0.0000 195493.8509 195493.8509 0.0000 LINE MINIMIZER BRACKET: DX 0.00028931 3.21455e-05 DU -41.8826 0.00302462 DUDX -274587 -14434.4 14616.9 LINE MINIMIZER REDUCING GRADIENT FROM 320665 TO 320.665 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 3856.8887 5737.7215 3560.5852 620.4673 -42.8950 2337.7764 0.0000 179387.4803 0.0000 195458.0243 0.0000 195458.0243 195458.0243 0.0000 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 3874.8896 5763.7057 3627.5808 629.8204 -42.8956 2370.5340 0.0000 179297.3689 0.0000 195521.0037 0.0000 195521.0037 195521.0037 0.0000 LINE MINIMIZER BRACKET: DX 0.000267161 0.000267161 DU -35.8265 62.9794 DUDX -320665 52100 417701 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 3855.6693 5734.8654 3555.8287 619.6160 -42.8946 2333.5211 0.0000 179400.4393 0.0000 195457.0451 0.0000 195457.0451 195457.0451 0.0000 LINE MINIMIZER BRACKET: DX 0.000229784 3.73765e-05 DU -36.8057 0.979191 DUDX -320665 217.843 52100 LINE MINIMIZER REDUCING GRADIENT FROM 270109 TO 270.109 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 3884.6495 5757.5908 3560.5594 620.8197 -42.9188 2327.7353 0.0000 179311.4241 0.0000 195419.8600 0.0000 195419.8600 195419.8600 0.0000 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 3926.0562 5788.3962 3610.7931 626.3507 -42.9406 2325.6824 0.0000 179225.9340 0.0000 195460.2721 0.0000 195460.2721 195460.2721 0.0000 LINE MINIMIZER BRACKET: DX 0.000278878 0.000278878 DU -37.1851 40.412 DUDX -270109 4792.86 285663 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 3881.1921 5754.9537 3558.0647 620.5053 -42.9165 2328.1483 0.0000 179320.1670 0.0000 195420.1145 0.0000 195420.1145 195420.1145 0.0000 LINE MINIMIZER BRACKET: DX 2.78878e-05 0.000278878 DU -0.254505 40.412 DUDX -23054 4792.86 285663 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 3884.0454 5757.1310 3560.0974 620.7625 -42.9184 2327.8038 0.0000 179312.9267 0.0000 195419.8484 0.0000 195419.8484 195419.8484 0.0000 LINE MINIMIZER BRACKET: DX 2.30863e-05 4.80146e-06 DU -0.266154 0.0116491 DUDX -23054 -6.3667 4792.86 LINE MINIMIZER REDUCING GRADIENT FROM 277051 TO 277.051 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 3893.7506 5776.9772 3565.6875 625.4971 -42.9330 2330.6278 0.0000 179231.5483 0.0000 195381.1555 0.0000 195381.1555 195381.1555 0.0000 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 3913.4550 5804.1419 3608.8016 633.5545 -42.9447 2337.0662 0.0000 179153.3106 0.0000 195407.3851 0.0000 195407.3851 195407.3851 0.0000 LINE MINIMIZER BRACKET: DX 0.000256985 0.000256985 DU -38.6929 26.2296 DUDX -277051 -23891.1 227200 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 3895.2689 5779.3640 3568.3244 626.1536 -42.9343 2331.1066 0.0000 179223.5830 0.0000 195380.8662 0.0000 195380.8662 195380.8662 0.0000 LINE MINIMIZER BRACKET: DX 2.56985e-05 0.000231287 DU -0.289308 26.5189 DUDX -23891.1 1420.88 227200 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 3895.1126 5779.1220 3568.0438 626.0864 -42.9342 2331.0571 0.0000 179224.3778 0.0000 195380.8655 0.0000 195380.8655 195380.8655 0.0000 LINE MINIMIZER BRACKET: DX 2.31287e-05 2.56985e-06 DU -0.289952 0.000644398 DUDX -23891.1 -1109.41 1420.88 LINE MINIMIZER REDUCING GRADIENT FROM 330871 TO 330.871 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 3882.2169 5794.1432 3570.9375 630.2263 -42.9437 2360.6460 0.0000 179146.1441 0.0000 195341.3703 0.0000 195341.3703 195341.3703 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 3878.9797 5815.9958 3608.2786 637.6737 -42.9502 2393.1118 0.0000 179070.7933 0.0000 195361.8827 0.0000 195361.8827 195361.8827 0.0000 LINE MINIMIZER BRACKET: DX 0.000209138 0.000209138 DU -39.4952 20.5123 DUDX -330871 -46047.3 242710 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 3881.0440 5797.1753 3574.5866 631.1944 -42.9449 2365.6323 0.0000 179133.9117 0.0000 195340.5994 0.0000 195340.5994 195340.5994 0.0000 LINE MINIMIZER BRACKET: DX 3.34087e-05 0.000175729 DU -0.770926 21.2833 DUDX -46047.3 -138.046 242710 LINE MINIMIZER REDUCING GRADIENT FROM 281096 TO 281.096 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 3870.8332 5806.5981 3579.1472 634.9323 -42.9436 2395.6765 0.0000 179057.3113 0.0000 195301.5549 0.0000 195301.5549 195301.5549 0.0000 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 3870.3802 5822.0300 3616.0387 641.4888 -42.9391 2429.2852 0.0000 178983.5614 0.0000 195319.8451 0.0000 195319.8451 195319.8451 0.0000 LINE MINIMIZER BRACKET: DX 0.000240064 0.000240064 DU -39.0446 18.2902 DUDX -281096 -43610.3 196247 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 3870.0172 5808.9580 3583.4602 635.9153 -42.9430 2401.5195 0.0000 179043.6732 0.0000 195300.6004 0.0000 195300.6004 195300.6004 0.0000 LINE MINIMIZER BRACKET: DX 4.36949e-05 0.000196369 DU -0.954493 19.2447 DUDX -43610.3 -73.204 196247 LINE MINIMIZER REDUCING GRADIENT FROM 351609 TO 351.609 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 3885.9169 5817.8850 3581.2609 639.8351 -42.9342 2411.2016 0.0000 178968.1055 0.0000 195261.2708 0.0000 195261.2708 195261.2708 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 3911.1190 5832.8319 3610.1724 646.4457 -42.9221 2423.8588 0.0000 178895.4360 0.0000 195276.9418 0.0000 195276.9418 195276.9418 0.0000 LINE MINIMIZER BRACKET: DX 0.000190805 0.000190805 DU -39.3296 15.671 DUDX -351609 -61243.7 224679 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 3890.5103 5820.5684 3584.8717 641.0231 -42.9319 2413.6484 0.0000 178952.3380 0.0000 195260.0281 0.0000 195260.0281 195260.0281 0.0000 LINE MINIMIZER BRACKET: DX 4.0752e-05 0.000150053 DU -1.24273 16.9137 DUDX -61243.7 240.905 224679 LINE MINIMIZER REDUCING GRADIENT FROM 275706 TO 275.706 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 3915.6942 5829.4772 3589.2216 643.4611 -42.9432 2405.9175 0.0000 178877.6977 0.0000 195218.5262 0.0000 195218.5262 195218.5262 0.0000 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 3950.9573 5844.5743 3620.1472 648.5522 -42.9511 2401.5862 0.0000 178806.1577 0.0000 195229.0239 0.0000 195229.0239 195229.0239 0.0000 LINE MINIMIZER BRACKET: DX 0.00024438 0.00024438 DU -41.5019 10.4977 DUDX -275706 -63681.8 149847 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 3925.1618 5833.3327 3595.6738 644.7040 -42.9459 2404.2660 0.0000 178856.0071 0.0000 195216.1995 0.0000 195216.1995 195216.1995 0.0000 LINE MINIMIZER BRACKET: DX 7.29689e-05 0.000171411 DU -2.32674 12.8244 DUDX -63681.8 -78.682 149847 LINE MINIMIZER REDUCING GRADIENT FROM 308324 TO 308.324 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 3932.7400 5843.6853 3600.1982 645.8163 -42.9778 2421.3488 0.0000 178777.0424 0.0000 195177.8532 0.0000 195177.8532 195177.8532 0.0000 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 3950.0013 5860.6738 3639.6896 650.1290 -43.0058 2441.3390 0.0000 178701.3230 0.0000 195200.1499 0.0000 195200.1499 195200.1499 0.0000 LINE MINIMIZER BRACKET: DX 0.000221956 0.000221956 DU -38.3462 22.2967 DUDX -308324 -36548.5 237712 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 3934.4810 5845.5654 3603.4420 646.2063 -42.9817 2423.8440 0.0000 178766.7539 0.0000 195177.3109 0.0000 195177.3109 195177.3109 0.0000 LINE MINIMIZER BRACKET: DX 2.96056e-05 0.000192351 DU -0.542342 22.839 DUDX -36548.5 -81.6445 237712 LINE MINIMIZER REDUCING GRADIENT FROM 340844 TO 340.844 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 3931.1819 5864.4096 3605.0677 648.9502 -43.0268 2453.2070 0.0000 178680.9898 0.0000 195140.7795 0.0000 195140.7795 195140.7795 0.0000 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 3936.8815 5890.0360 3648.4951 654.9960 -43.0675 2485.3191 0.0000 178598.5242 0.0000 195171.1846 0.0000 195171.1846 195171.1846 0.0000 LINE MINIMIZER BRACKET: DX 0.000204817 0.000204817 DU -36.5314 30.4051 DUDX -340844 -15151.1 311632 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 3931.3451 5866.6656 3607.5318 649.4076 -43.0310 2456.2923 0.0000 178672.5935 0.0000 195140.8049 0.0000 195140.8049 195140.8049 0.0000 LINE MINIMIZER BRACKET: DX 0.000204817 2.04817e-05 DU -36.5314 0.0254637 DUDX -340844 -15151.1 17592.9 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 3931.2461 5865.4436 3606.1542 649.1575 -43.0287 2454.6292 0.0000 178677.1056 0.0000 195140.7076 0.0000 195140.7076 195140.7076 0.0000 LINE MINIMIZER BRACKET: DX 9.46424e-06 1.10174e-05 DU -0.0719054 0.0973692 DUDX -15151.1 -20.302 17592.9 LINE MINIMIZER REDUCING GRADIENT FROM 424154 TO 424.154 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 3936.3387 5886.6154 3613.1745 651.5892 -43.0609 2472.7203 0.0000 178589.0453 0.0000 195106.4226 0.0000 195106.4226 195106.4226 0.0000 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 3951.6561 5915.6618 3663.8987 657.5252 -43.0882 2493.9583 0.0000 178504.2282 0.0000 195143.8401 0.0000 195143.8401 195143.8401 0.0000 LINE MINIMIZER BRACKET: DX 0.000167969 0.000167969 DU -34.285 37.4176 DUDX -424154 12714.2 428843 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 3935.3704 5884.1480 3610.4433 651.1852 -43.0579 2470.7717 0.0000 178597.7069 0.0000 195106.5677 0.0000 195106.5677 195106.5677 0.0000 LINE MINIMIZER BRACKET: DX 1.67969e-05 0.000167969 DU -0.145134 37.4176 DUDX -30102.5 12714.2 428843 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 3936.0398 5885.8727 3612.3155 651.4653 -43.0600 2472.1370 0.0000 178591.6197 0.0000 195106.3899 0.0000 195106.3899 195106.3899 0.0000 LINE MINIMIZER BRACKET: DX 1.17966e-05 5.0003e-06 DU -0.177802 0.0326687 DUDX -30102.5 -12.6433 12714.2 LINE MINIMIZER REDUCING GRADIENT FROM 360690 TO 360.69 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 3951.5768 5913.2523 3616.2509 657.3452 -43.0737 2468.8799 0.0000 178503.8145 0.0000 195068.0460 0.0000 195068.0460 195068.0460 0.0000 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 3979.4244 5948.3493 3660.7767 666.3703 -43.0817 2469.0753 0.0000 178419.4539 0.0000 195100.3682 0.0000 195100.3682 195100.3682 0.0000 LINE MINIMIZER BRACKET: DX 0.000203283 0.000203283 DU -38.344 32.3223 DUDX -360690 -15664.4 334147 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 3953.8007 5916.4139 3618.8754 658.1061 -43.0747 2468.7429 0.0000 178495.2165 0.0000 195068.0808 0.0000 195068.0808 195068.0808 0.0000 LINE MINIMIZER BRACKET: DX 0.000203283 2.03283e-05 DU -38.344 0.034812 DUDX -360690 -15664.4 19151.9 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 3952.5640 5914.6677 3617.3835 657.6843 -43.0742 2468.8139 0.0000 178499.9358 0.0000 195067.9750 0.0000 195067.9750 195067.9750 0.0000 LINE MINIMIZER BRACKET: DX 9.16248e-06 1.11658e-05 DU -0.0709928 0.105805 DUDX -15664.4 11.6984 19151.9 LINE MINIMIZER REDUCING GRADIENT FROM 334724 TO 334.724 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 3960.5432 5947.7821 3623.0188 660.1676 -43.1063 2467.0486 0.0000 178413.7324 0.0000 195029.1864 0.0000 195029.1864 195029.1864 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 3981.2332 5988.3664 3673.0168 666.7340 -43.1328 2468.5998 0.0000 178331.3363 0.0000 195066.1537 0.0000 195066.1537 195066.1537 0.0000 LINE MINIMIZER BRACKET: DX 0.000227037 0.000227037 DU -38.7885 36.9673 DUDX -334724 -5235.89 331671 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 3962.0342 5951.5052 3626.0065 660.6398 -43.1092 2467.0521 0.0000 178405.3186 0.0000 195029.4472 0.0000 195029.4472 195029.4472 0.0000 LINE MINIMIZER BRACKET: DX 0.000227037 2.27037e-05 DU -38.7885 0.260782 DUDX -334724 -5235.89 28212.6 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 3960.7683 5948.3601 3623.4571 660.2388 -43.1067 2467.0470 0.0000 178412.4121 0.0000 195029.1766 0.0000 195029.1766 195029.1766 0.0000 LINE MINIMIZER BRACKET: DX 3.55438e-06 1.91493e-05 DU -0.00985237 0.270634 DUDX -5235.89 -4.21035 28212.6 LINE MINIMIZER REDUCING GRADIENT FROM 331426 TO 331.426 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 0.0212739 s/step 0.246225 days/ns 81.3789 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 3946.2728 5974.2785 3632.4346 662.4119 -43.1513 2487.0686 0.0000 178326.1763 0.0000 194985.4915 0.0000 194985.4915 194985.4915 0.0000 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 3943.7321 6007.3042 3682.9106 668.2047 -43.1893 2511.8614 0.0000 178243.9767 0.0000 195014.8003 0.0000 195014.8003 195014.8003 0.0000 LINE MINIMIZER BRACKET: DX 0.000238665 0.000238665 DU -43.6851 29.3089 DUDX -331426 -32308.7 279859 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 3945.4451 5977.3868 3635.7192 662.8446 -43.1555 2489.4218 0.0000 178317.4231 0.0000 194985.0852 0.0000 194985.0852 194985.0852 0.0000 LINE MINIMIZER BRACKET: DX 2.48561e-05 0.000213809 DU -0.406318 29.7152 DUDX -32308.7 -368.216 279859 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 3944.8370 5980.1222 3638.9071 663.2484 -43.1591 2491.4876 0.0000 178309.9286 0.0000 194985.3718 0.0000 194985.3718 194985.3718 0.0000 LINE MINIMIZER BRACKET: DX 2.48561e-05 2.13809e-05 DU -0.406318 0.286594 DUDX -32308.7 -368.216 27226.8 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 3945.3800 5977.6578 3636.0228 662.8837 -43.1559 2489.6266 0.0000 178316.6715 0.0000 194985.0866 0.0000 194985.0866 194985.0866 0.0000 LINE MINIMIZER BRACKET: DX 2.48561e-05 2.13809e-06 DU -0.406318 0.00140214 DUDX -32308.7 -368.216 2386.91 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 3945.4333 5977.4355 3635.7735 662.8517 -43.1556 2489.4586 0.0000 178317.2879 0.0000 194985.0850 0.0000 194985.0850 194985.0850 0.0000 LINE MINIMIZER BRACKET: DX 3.84411e-07 1.75368e-06 DU -0.000204608 0.00160675 DUDX -368.216 127.064 2386.91 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 509972 TO 509.972 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 3947.8397 5960.7191 3727.4999 662.0931 -43.1603 2484.5051 0.0000 178312.6134 0.0000 195052.1099 0.0000 195052.1099 195052.1099 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000269243 DU 0 67.025 DUDX -509972 -509972 909297 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 3944.4250 5971.7550 3626.1687 661.1415 -43.1573 2487.5345 0.0000 178315.5741 0.0000 194963.4415 0.0000 194963.4415 194963.4415 0.0000 LINE MINIMIZER BRACKET: DX 9.0463e-05 0.00017878 DU -21.6434 88.6684 DUDX -509972 26088.2 909297 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 3944.4436 5972.3235 3625.1375 661.2393 -43.1571 2487.7151 0.0000 178315.7383 0.0000 194963.4401 0.0000 194963.4401 194963.4401 0.0000 LINE MINIMIZER BRACKET: DX 8.14167e-05 9.0463e-06 DU -21.6448 0.00140734 DUDX -509972 -25997.9 26088.2 LINE MINIMIZER REDUCING GRADIENT FROM 269849 TO 269.849 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 3959.6231 5933.0482 3682.5149 653.0388 -43.1791 2479.0574 0.0000 178306.4733 0.0000 194970.5766 0.0000 194970.5766 194970.5766 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000508469 DU 0 7.13651 DUDX -269849 -269849 291047 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 3943.8195 5950.9056 3631.1579 655.1836 -43.1676 2482.4972 0.0000 178310.8801 0.0000 194931.2763 0.0000 194931.2763 194931.2763 0.0000 LINE MINIMIZER BRACKET: DX 0.000241665 0.000266804 DU -32.1639 39.3004 DUDX -269849 1875.63 291047 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 3943.2407 5952.8233 3628.7878 655.6102 -43.1666 2482.9291 0.0000 178311.3289 0.0000 194931.5535 0.0000 194931.5535 194931.5535 0.0000 LINE MINIMIZER BRACKET: DX 2.41665e-05 0.000266804 DU -0.277204 39.3004 DUDX -24837.5 1875.63 291047 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 3943.7553 5951.0951 3630.9036 655.2245 -43.1675 2482.5395 0.0000 178310.9242 0.0000 194931.2745 0.0000 194931.2745 194931.2745 0.0000 LINE MINIMIZER BRACKET: DX 2.17499e-05 2.41665e-06 DU -0.278922 0.00171769 DUDX -24837.5 -791.459 1875.63 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 3943.7720 5951.0452 3630.9702 655.2137 -43.1676 2482.5283 0.0000 178310.9124 0.0000 194931.2743 0.0000 194931.2743 194931.2743 0.0000 LINE MINIMIZER BRACKET: DX 6.36614e-07 1.78004e-06 DU -0.000283387 0.00200108 DUDX -791.459 -88.7848 1875.63 LINE MINIMIZER REDUCING GRADIENT FROM 257996 TO 257.996 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 3959.8802 5922.6166 3629.4386 659.5809 -43.2063 2472.2160 0.0000 178307.2202 0.0000 194907.7463 0.0000 194907.7463 194907.7463 0.0000 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 4035.6132 5921.4687 3718.6050 673.1812 -43.2439 2466.6647 0.0000 178308.3553 0.0000 195080.6441 0.0000 195080.6441 195080.6441 0.0000 LINE MINIMIZER BRACKET: DX 0.000483982 0.000483982 DU -23.5279 172.898 DUDX -257996 157704 553544 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 3946.6659 5930.2785 3618.8065 656.8081 -43.1916 2475.5885 0.0000 178308.0630 0.0000 194893.0188 0.0000 194893.0188 194893.0188 0.0000 LINE MINIMIZER BRACKET: DX 0.00029901 0.000184972 DU -38.2555 14.7275 DUDX -257996 1042.56 157704 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 3945.3487 5931.8900 3618.3686 656.4875 -43.1892 2476.1994 0.0000 178308.2642 0.0000 194893.3691 0.0000 194893.3691 194893.3691 0.0000 LINE MINIMIZER BRACKET: DX 2.9901e-05 0.000184972 DU -0.350361 14.7275 DUDX -24559.4 1042.56 157704 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 3946.5239 5930.4350 3618.7464 656.7744 -43.1914 2475.6488 0.0000 178308.0816 0.0000 194893.0187 0.0000 194893.0187 194893.0187 0.0000 LINE MINIMIZER BRACKET: DX 2.69109e-05 2.9901e-06 DU -0.350409 4.81904e-05 DUDX -24559.4 -1514.29 1042.56 LINE MINIMIZER REDUCING GRADIENT FROM 281394 TO 281.394 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 3947.3919 5918.5259 3631.6390 655.3889 -43.2144 2461.4853 0.0000 178302.9266 0.0000 194874.1433 0.0000 194874.1433 194874.1433 0.0000 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 3978.0910 5930.0991 3769.5303 664.0989 -43.2364 2456.6674 0.0000 178303.1957 0.0000 195058.4459 0.0000 195058.4459 195058.4459 0.0000 LINE MINIMIZER BRACKET: DX 0.000429293 0.000429293 DU -18.8754 184.303 DUDX -281394 194418 659837 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 3943.4363 5920.5549 3611.0972 654.7208 -43.2051 2466.1346 0.0000 178304.3915 0.0000 194857.1303 0.0000 194857.1303 194857.1303 0.0000 LINE MINIMIZER BRACKET: DX 0.000254237 0.000175057 DU -35.8884 17.013 DUDX -281394 -194.848 194418 LINE MINIMIZER REDUCING GRADIENT FROM 342330 TO 342.33 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 3939.1519 5913.0699 3643.5566 650.4633 -43.2032 2448.7022 0.0000 178294.9166 0.0000 194846.6575 0.0000 194846.6575 194846.6575 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 3967.8037 5928.7403 3808.1754 659.3294 -43.2002 2439.3947 0.0000 178291.7928 0.0000 195052.0361 0.0000 195052.0361 195052.0361 0.0000 LINE MINIMIZER BRACKET: DX 0.000347119 0.000347119 DU -10.4728 205.379 DUDX -342330 282212 897660 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 3937.1772 5913.6024 3612.1952 650.7799 -43.2042 2455.5633 0.0000 178298.4134 0.0000 194824.5273 0.0000 194824.5273 194824.5273 0.0000 LINE MINIMIZER BRACKET: DX 0.000190322 0.000156797 DU -32.603 22.1302 DUDX -342330 -47.2822 282212 LINE MINIMIZER REDUCING GRADIENT FROM 273471 TO 273.471 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 3939.0997 5915.0228 3655.4272 646.2561 -43.2328 2439.4012 0.0000 178277.2505 0.0000 194829.2248 0.0000 194829.2248 194829.2248 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000447748 DU 0 4.69756 DUDX -273471 -273471 299856 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 3932.1867 5911.2590 3613.0275 647.2067 -43.2181 2446.8596 0.0000 178287.3069 0.0000 194794.6283 0.0000 194794.6283 194794.6283 0.0000 LINE MINIMIZER BRACKET: DX 0.000215602 0.000232145 DU -29.8989 34.5965 DUDX -273471 -1630.48 299856 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 3932.3049 5911.3432 3615.2977 646.9751 -43.2195 2446.0248 0.0000 178286.2122 0.0000 194794.9383 0.0000 194794.9383 194794.9383 0.0000 LINE MINIMIZER BRACKET: DX 0.000215602 2.32145e-05 DU -29.8989 0.309984 DUDX -273471 -1630.48 28357.3 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 3932.1928 5911.2645 3613.2350 647.1822 -43.2182 2446.7752 0.0000 178287.1963 0.0000 194794.6278 0.0000 194794.6278 194794.6278 0.0000 LINE MINIMIZER BRACKET: DX 2.32145e-06 2.08931e-05 DU -0.000511794 0.310495 DUDX -1630.48 1363.92 28357.3 LINE MINIMIZER REDUCING GRADIENT FROM 325808 TO 325.808 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 3945.3914 5911.0637 3643.2549 643.6239 -43.2897 2445.0626 0.0000 178261.3988 0.0000 194806.5057 0.0000 194806.5057 194806.5057 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000377074 DU 0 11.8778 DUDX -325808 -325808 380616 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 3931.9751 5908.1860 3606.9935 643.9674 -43.2509 2444.7440 0.0000 178274.4049 0.0000 194767.0199 0.0000 194767.0199 194767.0199 0.0000 LINE MINIMIZER BRACKET: DX 0.000171916 0.000205158 DU -27.6079 39.4858 DUDX -325808 2425.08 380616 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 3931.5276 5908.2696 3606.0786 644.1677 -43.2477 2444.8524 0.0000 178275.6065 0.0000 194767.2548 0.0000 194767.2548 194767.2548 0.0000 LINE MINIMIZER BRACKET: DX 1.71916e-05 0.000205158 DU -0.234912 39.4858 DUDX -29788.8 2425.08 380616 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 3931.9256 5908.1922 3606.8869 643.9862 -43.2506 2444.7539 0.0000 178274.5241 0.0000 194767.0183 0.0000 194767.0183 194767.0183 0.0000 LINE MINIMIZER BRACKET: DX 1.54724e-05 1.71916e-06 DU -0.23654 0.00162774 DUDX -29788.8 -790.82 2425.08 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 3931.9368 5908.1907 3606.9109 643.9819 -43.2507 2444.7516 0.0000 178274.4969 0.0000 194767.0181 0.0000 194767.0181 194767.0181 0.0000 LINE MINIMIZER BRACKET: DX 3.91203e-07 1.32795e-06 DU -0.000148897 0.00177664 DUDX -790.82 -58.95 2425.08 LINE MINIMIZER REDUCING GRADIENT FROM 258029 TO 258.029 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 3927.7892 5902.5604 3627.8860 645.2792 -43.3308 2451.3579 0.0000 178251.5220 0.0000 194763.0639 0.0000 194763.0639 194763.0639 0.0000 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 3966.4724 5925.2147 3781.9667 660.3858 -43.4095 2465.2513 0.0000 178237.3469 0.0000 194993.2284 0.0000 194993.2284 194993.2284 0.0000 LINE MINIMIZER BRACKET: DX 0.000487402 0.000487402 DU -3.9542 230.164 DUDX -258029 236994 702895 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 3924.4133 5901.7865 3600.2316 642.9095 -43.2922 2447.2667 0.0000 178261.5348 0.0000 194734.8501 0.0000 194734.8501 194734.8501 0.0000 LINE MINIMIZER BRACKET: DX 0.000251767 0.000235635 DU -32.168 28.2139 DUDX -258029 1310 236994 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 3924.6466 5902.0920 3599.1852 642.8488 -43.2881 2446.9292 0.0000 178262.7255 0.0000 194735.1390 0.0000 194735.1390 194735.1390 0.0000 LINE MINIMIZER BRACKET: DX 2.51767e-05 0.000235635 DU -0.28895 28.2139 DUDX -24290 1310 236994 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 3924.4314 5901.8137 3600.1101 642.9017 -43.2918 2447.2321 0.0000 178261.6536 0.0000 194734.8507 0.0000 194734.8507 194734.8507 0.0000 LINE MINIMIZER BRACKET: DX 2.51767e-06 0.000235635 DU -0.000657328 28.2139 DUDX -1246.41 1310 236994 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 3924.4207 5901.7978 3600.1805 642.9062 -43.2921 2447.2522 0.0000 178261.5844 0.0000 194734.8497 0.0000 194734.8497 194734.8497 0.0000 LINE MINIMIZER BRACKET: DX 1.46803e-06 1.04964e-06 DU -0.00103542 0.000378092 DUDX -1246.41 244.302 1310 LINE MINIMIZER REDUCING GRADIENT FROM 225039 TO 225.039 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 3931.7919 5895.5598 3617.6208 636.7039 -43.3285 2433.1818 0.0000 178248.9470 0.0000 194720.4766 0.0000 194720.4766 194720.4766 0.0000 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 3995.0131 5920.2233 3738.5244 642.0428 -43.3636 2429.4010 0.0000 178245.1211 0.0000 194926.9621 0.0000 194926.9621 194926.9621 0.0000 LINE MINIMIZER BRACKET: DX 0.000559924 0.000559924 DU -14.3731 206.485 DUDX -225039 172754 563691 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 3921.6998 5894.4645 3597.0578 637.9746 -43.3128 2438.0775 0.0000 178253.3859 0.0000 194699.3472 0.0000 194699.3472 194699.3472 0.0000 LINE MINIMIZER BRACKET: DX 0.00031618 0.000243744 DU -35.5025 21.1294 DUDX -225039 342.116 172754 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 3921.1669 5894.7525 3595.8474 638.3005 -43.3108 2438.8526 0.0000 178254.0831 0.0000 194699.6921 0.0000 194699.6921 194699.6921 0.0000 LINE MINIMIZER BRACKET: DX 3.1618e-05 0.000243744 DU -0.344944 21.1294 DUDX -22133.3 342.116 172754 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 3921.6385 5894.4888 3596.9216 638.0055 -43.3126 2438.1535 0.0000 178253.4547 0.0000 194699.3500 0.0000 194699.3500 194699.3500 0.0000 LINE MINIMIZER BRACKET: DX 3.1618e-06 0.000243744 DU -0.00282762 21.1294 DUDX -1904.82 342.116 172754 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 3921.6912 5894.4678 3597.0387 637.9788 -43.3128 2438.0880 0.0000 178253.3958 0.0000 194699.3475 0.0000 194699.3475 194699.3475 0.0000 LINE MINIMIZER BRACKET: DX 4.37432e-07 0.000243744 DU -0.000324474 21.1294 DUDX 31.2684 342.116 172754 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 3921.6998 5894.4645 3597.0578 637.9746 -43.3128 2438.0775 0.0000 178253.3859 0.0000 194699.3472 0.0000 194699.3472 194699.3472 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 216563 TO 216.563 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 3940.8629 5877.7248 3610.3074 636.1378 -43.2902 2412.5019 0.0000 178251.8442 0.0000 194686.0889 0.0000 194686.0889 194686.0889 0.0000 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 3998.4975 5887.1171 3733.8316 644.7172 -43.2653 2393.8747 0.0000 178258.4571 0.0000 194873.2298 0.0000 194873.2298 194873.2298 0.0000 LINE MINIMIZER BRACKET: DX 0.000538127 0.000538127 DU -13.2583 187.141 DUDX -216563 164504 528213 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 3927.8572 5881.8120 3590.3835 635.6328 -43.3003 2422.7761 0.0000 178251.5170 0.0000 194666.6783 0.0000 194666.6783 194666.6783 0.0000 LINE MINIMIZER BRACKET: DX 0.000304112 0.000234015 DU -32.6689 19.4106 DUDX -216563 835.637 164504 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 3926.6964 5882.7047 3589.3710 635.7135 -43.3016 2424.2072 0.0000 178251.5887 0.0000 194666.9800 0.0000 194666.9800 194666.9800 0.0000 LINE MINIMIZER BRACKET: DX 3.04112e-05 0.000234015 DU -0.301694 19.4106 DUDX -20675.1 835.637 164504 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 3927.7357 5881.8975 3590.2657 635.6393 -43.3004 2422.9182 0.0000 178251.5225 0.0000 194666.6785 0.0000 194666.6785 194666.6785 0.0000 LINE MINIMIZER BRACKET: DX 3.04112e-06 0.000234015 DU -0.000212149 19.4106 DUDX -1313.03 835.637 164504 LINE MINIMIZER REDUCING GRADIENT FROM 238689 TO 238.689 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 3921.0152 5860.1174 3606.8472 630.2367 -43.3024 2420.5912 0.0000 178250.5697 0.0000 194646.0751 0.0000 194646.0751 194646.0751 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 3945.5434 5859.7818 3726.1975 634.9067 -43.3016 2425.5145 0.0000 178256.4480 0.0000 194805.0904 0.0000 194805.0904 194805.0904 0.0000 LINE MINIMIZER BRACKET: DX 0.000452237 0.000452237 DU -20.6033 159.015 DUDX -238689 150865 552955 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 3919.9294 5865.9399 3588.6324 631.1403 -43.3020 2420.6309 0.0000 178250.1308 0.0000 194633.1017 0.0000 194633.1017 194633.1017 0.0000 LINE MINIMIZER BRACKET: DX 0.000278565 0.000173672 DU -33.5768 12.9734 DUDX -238689 -1059.27 150865 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 3919.8317 5865.2153 3589.7771 630.9836 -43.3020 2420.5789 0.0000 178250.1303 0.0000 194633.2148 0.0000 194633.2148 194633.2148 0.0000 LINE MINIMIZER BRACKET: DX 0.000278565 1.73672e-05 DU -33.5768 0.113132 DUDX -238689 -1059.27 14016.1 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 3919.9176 5865.8661 3588.7401 631.1239 -43.3020 2420.6252 0.0000 178250.1309 0.0000 194633.1018 0.0000 194633.1018 194633.1018 0.0000 LINE MINIMIZER BRACKET: DX 0.000278565 1.73672e-06 DU -33.5768 0.000106194 DUDX -238689 -1059.27 446.966 LINE MINIMIZER REDUCING GRADIENT FROM 262342 TO 262.342 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 3894.1226 5835.8820 3613.0428 629.1933 -43.3140 2437.2681 0.0000 178251.5330 0.0000 194617.7277 0.0000 194617.7277 194617.7277 0.0000 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 3900.9557 5823.9953 3742.0563 635.8772 -43.3247 2460.8327 0.0000 178258.9971 0.0000 194779.3895 0.0000 194779.3895 194779.3895 0.0000 LINE MINIMIZER BRACKET: DX 0.000383138 0.000383138 DU -15.3741 161.662 DUDX -262342 187112 653250 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 3900.9000 5846.0521 3590.7657 628.9592 -43.3092 2429.5952 0.0000 178250.2329 0.0000 194603.1959 0.0000 194603.1959 194603.1959 0.0000 LINE MINIMIZER BRACKET: DX 0.000225397 0.000157741 DU -29.9059 14.5318 DUDX -262342 -1831.48 187112 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 3899.9774 5844.8977 3592.2038 628.9172 -43.3097 2430.3104 0.0000 178250.3176 0.0000 194603.3143 0.0000 194603.3143 194603.3143 0.0000 LINE MINIMIZER BRACKET: DX 0.000225397 1.57741e-05 DU -29.9059 0.118435 DUDX -262342 -1831.48 16777.4 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 3900.8053 5845.9353 3590.9017 628.9544 -43.3093 2429.6662 0.0000 178250.2416 0.0000 194603.1952 0.0000 194603.1952 194603.1952 0.0000 LINE MINIMIZER BRACKET: DX 1.57741e-06 1.41967e-05 DU -0.000684901 0.119119 DUDX -1831.48 26.4213 16777.4 LINE MINIMIZER REDUCING GRADIENT FROM 230298 TO 230.298 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 3884.7990 5825.4393 3600.6746 629.9525 -43.3289 2432.5856 0.0000 178249.6303 0.0000 194579.7524 0.0000 194579.7524 194579.7524 0.0000 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 3898.1418 5821.2308 3692.0043 639.5518 -43.3453 2440.5215 0.0000 178254.6679 0.0000 194702.7727 0.0000 194702.7727 194702.7727 0.0000 LINE MINIMIZER BRACKET: DX 0.00041637 0.00041637 DU -23.4429 123.02 DUDX -230298 118659 473092 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 3886.9747 5830.5739 3588.2698 628.6582 -43.3226 2431.0413 0.0000 178249.2095 0.0000 194571.4047 0.0000 194571.4047 194571.4047 0.0000 LINE MINIMIZER BRACKET: DX 0.000275179 0.000141191 DU -31.7905 8.34762 DUDX -230298 -314.841 118659 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 3886.6062 5829.9763 3589.0891 628.7433 -43.3233 2431.1699 0.0000 178249.2234 0.0000 194571.4850 0.0000 194571.4850 194571.4850 0.0000 LINE MINIMIZER BRACKET: DX 0.000275179 1.41191e-05 DU -31.7905 0.0802584 DUDX -230298 -314.841 11552.7 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 3886.9364 5830.5133 3588.3475 628.6662 -43.3227 2431.0539 0.0000 178249.2108 0.0000 194571.4054 0.0000 194571.4054 194571.4054 0.0000 LINE MINIMIZER BRACKET: DX 0.000275179 1.41191e-06 DU -31.7905 0.000661663 DUDX -230298 -314.841 871.614 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 3886.9670 5830.5617 3588.2853 628.6598 -43.3226 2431.0438 0.0000 178249.2097 0.0000 194571.4046 0.0000 194571.4046 194571.4046 0.0000 LINE MINIMIZER BRACKET: DX 2.8369e-07 1.12822e-06 DU -0.000103607 0.00076527 DUDX -314.841 -76.451 871.614 LINE MINIMIZER REDUCING GRADIENT FROM 190864 TO 190.864 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 3905.4138 5813.1042 3592.1664 629.7839 -43.3586 2408.9687 0.0000 178234.4664 0.0000 194540.5448 0.0000 194540.5448 194540.5448 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 3950.3471 5811.8890 3657.9990 637.7188 -43.3905 2394.0341 0.0000 178225.2581 0.0000 194633.8554 0.0000 194633.8554 194633.8554 0.0000 LINE MINIMIZER BRACKET: DX 0.000487303 0.000487303 DU -30.8598 93.3106 DUDX -190864 64180 318635 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 3898.2935 5815.9703 3585.3253 628.8575 -43.3500 2413.8473 0.0000 178237.6628 0.0000 194536.6067 0.0000 194536.6067 194536.6067 0.0000 LINE MINIMIZER BRACKET: DX 0.000364663 0.00012264 DU -34.7979 3.93811 DUDX -190864 25.4674 64180 LINE MINIMIZER REDUCING GRADIENT FROM 215506 TO 215.506 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 3910.9871 5795.5070 3588.9498 632.1970 -43.3485 2415.9757 0.0000 178206.7522 0.0000 194507.0203 0.0000 194507.0203 194507.0203 0.0000 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 3950.9895 5790.4905 3655.6708 642.3192 -43.3423 2422.4904 0.0000 178181.0016 0.0000 194599.6197 0.0000 194599.6197 194599.6197 0.0000 LINE MINIMIZER BRACKET: DX 0.000422027 0.000422027 DU -29.5864 92.5994 DUDX -215506 75042.8 363294 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 3905.0912 5799.3150 3581.9178 630.6816 -43.3493 2415.0069 0.0000 178214.2565 0.0000 194502.9196 0.0000 194502.9196 194502.9196 0.0000 LINE MINIMIZER BRACKET: DX 0.000312931 0.000109096 DU -33.6871 4.10066 DUDX -215506 105.597 75042.8 LINE MINIMIZER REDUCING GRADIENT FROM 203565 TO 203.565 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 3903.8286 5781.6595 3591.3140 628.5602 -43.2944 2437.4538 0.0000 178175.3469 0.0000 194474.8687 0.0000 194474.8687 194474.8687 0.0000 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 3927.5625 5778.3711 3664.0586 633.8643 -43.2357 2466.5306 0.0000 178141.4986 0.0000 194568.6500 0.0000 194568.6500 194568.6500 0.0000 LINE MINIMIZER BRACKET: DX 0.000437997 0.000437997 DU -28.0509 93.7813 DUDX -203565 75428.8 352176 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 3901.6954 5785.0146 3582.4921 628.3964 -43.3097 2430.7345 0.0000 178185.3725 0.0000 194470.3958 0.0000 194470.3958 194470.3958 0.0000 LINE MINIMIZER BRACKET: DX 0.000319559 0.000118438 DU -32.5238 4.47289 DUDX -203565 59.4285 75428.8 LINE MINIMIZER REDUCING GRADIENT FROM 207005 TO 207.005 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 3914.5411 5787.9277 3606.4475 624.1492 -43.2695 2426.9477 0.0000 178141.5098 0.0000 194458.2536 0.0000 194458.2536 194458.2536 0.0000 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 3949.5103 5805.0000 3727.9179 628.5152 -43.2233 2427.2049 0.0000 178102.6983 0.0000 194597.6235 0.0000 194597.6235 194597.6235 0.0000 LINE MINIMIZER BRACKET: DX 0.000424997 0.000424997 DU -12.1422 139.37 DUDX -207005 150490 504495 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 3906.4515 5784.9759 3584.4129 624.8775 -43.2871 2428.0465 0.0000 178159.3326 0.0000 194444.8099 0.0000 194444.8099 194444.8099 0.0000 LINE MINIMIZER BRACKET: DX 0.000246404 0.000178593 DU -25.5859 13.4437 DUDX -207005 -88.4573 150490 LINE MINIMIZER REDUCING GRADIENT FROM 235247 TO 235.247 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 3925.9376 5794.3941 3598.8806 621.9790 -43.2478 2408.8748 0.0000 178113.8845 0.0000 194420.7028 0.0000 194420.7028 194420.7028 0.0000 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 3971.8050 5818.9463 3677.8078 625.3291 -43.2031 2395.8328 0.0000 178073.0922 0.0000 194519.6100 0.0000 194519.6100 194519.6100 0.0000 LINE MINIMIZER BRACKET: DX 0.000371119 0.000371119 DU -24.107 98.9072 DUDX -235247 103180 427356 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 3917.1764 5789.9020 3587.3287 622.1972 -43.2604 2414.0955 0.0000 178127.3327 0.0000 194414.7722 0.0000 194414.7722 194414.7722 0.0000 LINE MINIMIZER BRACKET: DX 0.000257248 0.000113871 DU -30.0377 5.93067 DUDX -235247 777.29 103180 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 3915.5394 5789.0840 3585.5775 622.3284 -43.2632 2415.3554 0.0000 178130.4305 0.0000 194415.0519 0.0000 194415.0519 194415.0519 0.0000 LINE MINIMIZER BRACKET: DX 2.57248e-05 0.000113871 DU -0.279728 5.93067 DUDX -22543.6 777.29 103180 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 3917.0071 5789.8169 3587.1392 622.2090 -43.2607 2414.2202 0.0000 178127.6414 0.0000 194414.7730 0.0000 194414.7730 194414.7730 0.0000 LINE MINIMIZER BRACKET: DX 2.57248e-06 0.000113871 DU -0.000877413 5.93067 DUDX -1550.94 777.29 103180 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 3917.1174 5789.8723 3587.2625 622.2013 -43.2605 2414.1388 0.0000 178127.4401 0.0000 194414.7719 0.0000 194414.7719 194414.7719 0.0000 LINE MINIMIZER BRACKET: DX 1.67851e-06 8.93965e-07 DU -0.00111432 0.000236904 DUDX -1550.94 -31.7249 777.29 LINE MINIMIZER REDUCING GRADIENT FROM 220437 TO 220.437 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 3918.3427 5803.9371 3589.3044 620.8348 -43.2423 2415.2847 0.0000 178080.2689 0.0000 194384.7302 0.0000 194384.7302 194384.7302 0.0000 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 3941.5559 5832.1854 3653.9385 626.8772 -43.2172 2420.6770 0.0000 178037.6668 0.0000 194469.6836 0.0000 194469.6836 194469.6836 0.0000 LINE MINIMIZER BRACKET: DX 0.000395953 0.000395953 DU -30.0417 84.9534 DUDX -220437 69033.8 360431 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 3916.0770 5799.2996 3583.1312 620.4904 -43.2473 2414.6300 0.0000 178091.0996 0.0000 194381.4805 0.0000 194381.4805 194381.4805 0.0000 LINE MINIMIZER BRACKET: DX 0.000301636 9.43168e-05 DU -33.2914 3.24967 DUDX -220437 -92.4706 69033.8 LINE MINIMIZER REDUCING GRADIENT FROM 204192 TO 204.192 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 3898.7512 5800.4351 3590.2507 626.7154 -43.2511 2436.1816 0.0000 178044.6529 0.0000 194353.7359 0.0000 194353.7359 194353.7359 0.0000 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 3904.6782 5815.4689 3664.7857 639.5971 -43.2478 2464.1689 0.0000 178003.1305 0.0000 194448.5815 0.0000 194448.5815 194448.5815 0.0000 LINE MINIMIZER BRACKET: DX 0.000436174 0.000436174 DU -27.7446 94.8456 DUDX -204192 77046.3 357580 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 3901.1909 5798.7444 3581.5571 624.3438 -43.2508 2429.6533 0.0000 178056.8954 0.0000 194349.1341 0.0000 194349.1341 194349.1341 0.0000 LINE MINIMIZER BRACKET: DX 0.000316713 0.000119461 DU -32.3464 4.60178 DUDX -204192 -2.55789 77046.3 LINE MINIMIZER REDUCING GRADIENT FROM 246650 TO 246.65 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 3906.0401 5801.7022 3600.3486 620.3501 -43.2331 2431.7270 0.0000 178007.4957 0.0000 194324.4306 0.0000 194324.4306 194324.4306 0.0000 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 3937.2631 5819.3391 3689.5838 623.0556 -43.2070 2438.8026 0.0000 177963.3869 0.0000 194428.2242 0.0000 194428.2242 194428.2242 0.0000 LINE MINIMIZER BRACKET: DX 0.000369189 0.000369189 DU -24.7035 103.794 DUDX -246650 110332 448517 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 3901.7061 5799.2200 3586.6099 620.8567 -43.2395 2430.5514 0.0000 178022.3186 0.0000 194318.0230 0.0000 194318.0230 194318.0230 0.0000 LINE MINIMIZER BRACKET: DX 0.000254282 0.000114907 DU -31.1111 6.40761 DUDX -246650 919.081 110332 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 3901.0916 5798.8621 3584.5167 621.0577 -43.2409 2430.3563 0.0000 178025.6670 0.0000 194318.3105 0.0000 194318.3105 194318.3105 0.0000 LINE MINIMIZER BRACKET: DX 2.54282e-05 0.000114907 DU -0.287483 6.40761 DUDX -23529.5 919.081 110332 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 3901.6390 5799.1811 3586.3849 620.8753 -43.2397 2430.5308 0.0000 178022.6524 0.0000 194318.0239 0.0000 194318.0239 194318.0239 0.0000 LINE MINIMIZER BRACKET: DX 2.54282e-06 0.000114907 DU -0.000841686 6.40761 DUDX -1522.11 919.081 110332 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 3901.6813 5799.2056 3586.5268 620.8635 -43.2396 2430.5438 0.0000 178022.4410 0.0000 194318.0224 0.0000 194318.0224 194318.0224 0.0000 LINE MINIMIZER BRACKET: DX 1.60806e-06 9.34758e-07 DU -0.00150479 0.000663107 DUDX -1522.11 21.7746 919.081 LINE MINIMIZER REDUCING GRADIENT FROM 314065 TO 314.065 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 3926.3293 5803.4686 3615.8673 612.6853 -43.1983 2416.6842 0.0000 177974.8541 0.0000 194306.6904 0.0000 194306.6904 194306.6904 0.0000 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 3973.7794 5823.3530 3737.6652 611.6341 -43.1472 2407.9901 0.0000 177933.5030 0.0000 194444.7776 0.0000 194444.7776 194444.7776 0.0000 LINE MINIMIZER BRACKET: DX 0.00029476 0.00029476 DU -11.3319 138.087 DUDX -314065 224075 702179 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 0.0220127 s/step 0.254777 days/ns 81.3789 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 3913.0167 5799.7700 3591.0534 615.2622 -43.2171 2421.9721 0.0000 177994.4199 0.0000 194292.2772 0.0000 194292.2772 194292.2772 0.0000 LINE MINIMIZER BRACKET: DX 0.000168963 0.000125797 DU -25.7451 14.4132 DUDX -314065 3657.44 224075 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 3911.5449 5799.4878 3589.0614 615.7100 -43.2195 2422.7536 0.0000 177997.1336 0.0000 194292.4719 0.0000 194292.4719 194292.4719 0.0000 LINE MINIMIZER BRACKET: DX 1.68963e-05 0.000125797 DU -0.194697 14.4132 DUDX -26630.2 3657.44 224075 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 3912.8354 5799.7334 3590.7962 615.3149 -43.2174 2422.0653 0.0000 177994.7459 0.0000 194292.2738 0.0000 194292.2738 194292.2738 0.0000 LINE MINIMIZER BRACKET: DX 1.48609e-05 2.03541e-06 DU -0.198149 0.00345211 DUDX -26630.2 19.0777 3657.44 LINE MINIMIZER REDUCING GRADIENT FROM 233316 TO 233.316 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 3921.9590 5806.6834 3616.2719 608.9712 -43.1496 2412.0964 0.0000 177949.2178 0.0000 194272.0502 0.0000 194272.0502 194272.0502 0.0000 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 3956.4096 5829.7334 3724.8370 610.6245 -43.0715 2408.9210 0.0000 177910.5133 0.0000 194397.9673 0.0000 194397.9673 194397.9673 0.0000 LINE MINIMIZER BRACKET: DX 0.000405754 0.000405754 DU -20.2236 125.917 DUDX -233316 131922 487084 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 3915.7478 5802.3141 3597.1586 610.3363 -43.1754 2414.9258 0.0000 177964.9720 0.0000 194262.2792 0.0000 194262.2792 194262.2792 0.0000 LINE MINIMIZER BRACKET: DX 0.000258509 0.000147246 DU -29.9946 9.77097 DUDX -233316 567.506 131922 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 3914.9990 5801.7648 3594.9507 610.6855 -43.1798 2415.5150 0.0000 177967.8294 0.0000 194262.5645 0.0000 194262.5645 194262.5645 0.0000 LINE MINIMIZER BRACKET: DX 2.58509e-05 0.000147246 DU -0.285294 9.77097 DUDX -22634.5 567.506 131922 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 3915.6683 5802.2562 3596.9223 610.3697 -43.1758 2414.9835 0.0000 177965.2565 0.0000 194262.2807 0.0000 194262.2807 194262.2807 0.0000 LINE MINIMIZER BRACKET: DX 2.58509e-06 0.000147246 DU -0.00151364 9.77097 DUDX -1750.71 567.506 131922 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 3915.7281 5802.2998 3597.1002 610.3445 -43.1755 2414.9400 0.0000 177965.0416 0.0000 194262.2786 0.0000 194262.2786 194262.2786 0.0000 LINE MINIMIZER BRACKET: DX 1.94892e-06 6.3617e-07 DU -0.00207614 0.000562497 DUDX -1750.71 -2.9494 567.506 LINE MINIMIZER REDUCING GRADIENT FROM 228637 TO 228.637 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 3896.8895 5808.7971 3611.0376 610.7853 -43.0933 2428.1834 0.0000 177925.8174 0.0000 194238.4169 0.0000 194238.4169 194238.4169 0.0000 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 3902.3797 5829.2176 3693.0211 618.1245 -43.0030 2445.8323 0.0000 177892.6583 0.0000 194338.2305 0.0000 194338.2305 194338.2305 0.0000 LINE MINIMIZER BRACKET: DX 0.000376161 0.000376161 DU -23.8617 99.8136 DUDX -228637 101626 428011 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 3900.1315 5805.3241 3599.3809 609.9047 -43.1195 2423.6434 0.0000 177937.2600 0.0000 194232.5251 0.0000 194232.5251 194232.5251 0.0000 LINE MINIMIZER BRACKET: DX 0.000260362 0.000115799 DU -29.7536 5.89188 DUDX -228637 90.2813 101626 LINE MINIMIZER REDUCING GRADIENT FROM 266932 TO 266.932 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 3887.0230 5810.8903 3609.8174 611.1856 -43.0626 2437.1694 0.0000 177899.5771 0.0000 194212.6001 0.0000 194212.6001 194212.6001 0.0000 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 3895.3636 5828.8570 3690.9277 618.5171 -42.9979 2455.1408 0.0000 177867.4297 0.0000 194313.2380 0.0000 194313.2380 194313.2380 0.0000 LINE MINIMIZER BRACKET: DX 0.000299905 0.000299905 DU -19.9249 100.638 DUDX -266932 134344 536606 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 3889.0439 5807.6547 3598.4354 610.0804 -43.0825 2432.1561 0.0000 177911.5799 0.0000 194205.8679 0.0000 194205.8679 194205.8679 0.0000 LINE MINIMIZER BRACKET: DX 0.000199571 0.000100334 DU -26.6572 6.73227 DUDX -266932 -108.966 134344 LINE MINIMIZER REDUCING GRADIENT FROM 196778 TO 196.778 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 3893.0466 5814.0319 3611.1017 612.8295 -43.0937 2423.4923 0.0000 177873.0054 0.0000 194184.4137 0.0000 194184.4137 194184.4137 0.0000 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 3915.7371 5831.4271 3686.7618 620.8414 -43.0986 2418.6164 0.0000 177839.1642 0.0000 194269.4495 0.0000 194269.4495 194269.4495 0.0000 LINE MINIMIZER BRACKET: DX 0.000375033 0.000375033 DU -21.4542 85.0359 DUDX -196778 83742.3 370422 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 3889.9162 5810.9884 3600.8513 611.4658 -43.0911 2425.6722 0.0000 177883.9768 0.0000 194179.7795 0.0000 194179.7795 194179.7795 0.0000 LINE MINIMIZER BRACKET: DX 0.000263623 0.00011141 DU -26.0884 4.63414 DUDX -196778 -436.499 83742.3 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 3890.1552 5811.2490 3601.6272 611.5813 -43.0914 2425.4392 0.0000 177882.8605 0.0000 194179.8211 0.0000 194179.8211 194179.8211 0.0000 LINE MINIMIZER BRACKET: DX 0.000263623 1.1141e-05 DU -26.0884 0.0415466 DUDX -196778 -436.499 7952.02 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 3889.9393 5811.0140 3600.9264 611.4771 -43.0911 2425.6487 0.0000 177883.8647 0.0000 194179.7793 0.0000 194179.7793 194179.7793 0.0000 LINE MINIMIZER BRACKET: DX 1.1141e-06 1.00269e-05 DU -0.000254363 0.0418009 DUDX -436.499 402.035 7952.02 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 3889.9319 5811.0059 3600.9024 611.4735 -43.0911 2425.6562 0.0000 177883.9006 0.0000 194179.7793 0.0000 194179.7793 194179.7793 0.0000 LINE MINIMIZER BRACKET: DX 3.55285e-07 1.00269e-05 DU -8.11287e-05 0.0418009 DUDX 134.619 402.035 7952.02 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 3889.9393 5811.0140 3600.9264 611.4771 -43.0911 2425.6487 0.0000 177883.8647 0.0000 194179.7793 0.0000 194179.7793 194179.7793 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 215696 TO 215.696 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 3900.4489 5821.5989 3612.7687 612.1346 -43.1243 2411.1977 0.0000 177845.0778 0.0000 194160.1024 0.0000 194160.1024 194160.1024 0.0000 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 3928.6979 5842.3604 3682.3847 617.5758 -43.1518 2399.8374 0.0000 177810.5349 0.0000 194238.2393 0.0000 194238.2393 194238.2393 0.0000 LINE MINIMIZER BRACKET: DX 0.000319943 0.000319943 DU -19.6769 78.1369 DUDX -215696 92014.8 395454 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 3895.4441 5817.3638 3603.0866 611.4284 -43.1150 2415.2054 0.0000 177856.2660 0.0000 194155.6793 0.0000 194155.6793 194155.6793 0.0000 LINE MINIMIZER BRACKET: DX 0.000224059 9.5884e-05 DU -24.1 4.4231 DUDX -215696 235.454 92014.8 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 3894.5036 5816.5055 3601.5764 611.3258 -43.1127 2416.1818 0.0000 177858.9341 0.0000 194155.9146 0.0000 194155.9146 194155.9146 0.0000 LINE MINIMIZER BRACKET: DX 2.24059e-05 9.5884e-05 DU -0.235283 4.4231 DUDX -21253.3 235.454 92014.8 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 3895.3461 5817.2757 3602.9227 611.4171 -43.1147 2415.3024 0.0000 177856.5315 0.0000 194155.6808 0.0000 194155.6808 194155.6808 0.0000 LINE MINIMIZER BRACKET: DX 2.24059e-06 9.5884e-05 DU -0.00146367 4.4231 DUDX -1912.12 235.454 92014.8 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 3895.4310 5817.3521 3603.0647 611.4269 -43.1149 2415.2183 0.0000 177856.3009 0.0000 194155.6790 0.0000 194155.6790 194155.6790 0.0000 LINE MINIMIZER BRACKET: DX 1.94378e-06 2.9681e-07 DU -0.00176021 0.00029654 DUDX -1912.12 -49.0255 235.454 LINE MINIMIZER REDUCING GRADIENT FROM 215759 TO 215.759 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 3900.7129 5826.1447 3612.8606 607.7439 -43.1445 2412.2356 0.0000 177815.5725 0.0000 194132.1258 0.0000 194132.1258 194132.1258 0.0000 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 3921.7585 5843.8502 3669.7473 608.7047 -43.1686 2412.2544 0.0000 177778.6516 0.0000 194191.7981 0.0000 194191.7981 194191.7981 0.0000 LINE MINIMIZER BRACKET: DX 0.000302242 0.000302242 DU -23.5532 59.6723 DUDX -215759 59875.4 334821 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 3898.2273 5823.4772 3606.7115 608.1476 -43.1385 2412.6308 0.0000 177824.1035 0.0000 194130.1593 0.0000 194130.1593 194130.1593 0.0000 LINE MINIMIZER BRACKET: DX 0.00023658 6.56617e-05 DU -25.5197 1.96647 DUDX -215759 25.9219 59875.4 LINE MINIMIZER REDUCING GRADIENT FROM 214439 TO 214.439 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 3895.4407 5823.2446 3619.3021 606.2802 -43.1649 2417.5105 0.0000 177784.5691 0.0000 194103.1825 0.0000 194103.1825 194103.1825 0.0000 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 3904.2746 5830.5979 3672.1800 608.1419 -43.1870 2424.8503 0.0000 177748.5928 0.0000 194145.4505 0.0000 194145.4505 194145.4505 0.0000 LINE MINIMIZER BRACKET: DX 0.000287548 0.000287548 DU -26.9769 42.268 DUDX -214439 26833.9 266612 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 3895.1767 5822.8964 3615.8986 606.3029 -43.1621 2416.8476 0.0000 177788.7930 0.0000 194102.7531 0.0000 194102.7531 194102.7531 0.0000 LINE MINIMIZER BRACKET: DX 0.000255571 3.19767e-05 DU -27.4063 0.429412 DUDX -214439 15.3197 26833.9 LINE MINIMIZER REDUCING GRADIENT FROM 239840 TO 239.84 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 3896.7682 5823.7489 3623.4371 607.6291 -43.1616 2416.5902 0.0000 177752.2952 0.0000 194077.3072 0.0000 194077.3072 194077.3072 0.0000 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 3909.1400 5831.8888 3670.5095 612.3126 -43.1566 2418.6776 0.0000 177719.0782 0.0000 194118.4502 0.0000 194118.4502 194118.4502 0.0000 LINE MINIMIZER BRACKET: DX 0.000245289 0.000245289 DU -25.4458 41.143 DUDX -239840 32031.2 303347 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 3896.0192 5823.2704 3620.4877 607.2964 -43.1619 2416.4994 0.0000 177756.4329 0.0000 194076.8440 0.0000 194076.8440 194076.8440 0.0000 LINE MINIMIZER BRACKET: DX 0.000216354 2.89347e-05 DU -25.909 0.463216 DUDX -239840 20.0181 32031.2 LINE MINIMIZER REDUCING GRADIENT FROM 243650 TO 243.65 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 3900.9796 5827.9887 3617.7227 610.8180 -43.1306 2411.7922 0.0000 177722.4711 0.0000 194048.6417 0.0000 194048.6417 194048.6417 0.0000 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 3916.5269 5839.5505 3646.6708 617.1958 -43.0953 2409.2893 0.0000 177691.4745 0.0000 194077.6126 0.0000 194077.6126 194077.6126 0.0000 LINE MINIMIZER BRACKET: DX 0.000231289 0.000231289 DU -28.2023 28.9709 DUDX -243650 685.979 250755 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 3900.0070 5827.2092 3616.5911 610.3384 -43.1339 2412.1645 0.0000 177725.7359 0.0000 194048.9121 0.0000 194048.9121 194048.9121 0.0000 LINE MINIMIZER BRACKET: DX 2.31289e-05 0.000231289 DU -0.270367 28.9709 DUDX -23995.9 685.979 250755 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 3900.8776 5827.9077 3617.5953 610.7687 -43.1309 2411.8284 0.0000 177722.7963 0.0000 194048.6430 0.0000 194048.6430 194048.6430 0.0000 LINE MINIMIZER BRACKET: DX 2.31289e-06 0.000231289 DU -0.00134528 28.9709 DUDX -1784.89 685.979 250755 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 3900.9519 5827.9667 3617.6879 610.8046 -43.1307 2411.8020 0.0000 177722.5591 0.0000 194048.6416 0.0000 194048.6416 194048.6416 0.0000 LINE MINIMIZER BRACKET: DX 1.68708e-06 6.25813e-07 DU -0.00145987 0.000114591 DUDX -1784.89 17.3592 685.979 LINE MINIMIZER REDUCING GRADIENT FROM 185514 TO 185.514 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 3898.1406 5830.9561 3620.7921 612.1446 -43.1106 2414.1559 0.0000 177688.0522 0.0000 194021.1308 0.0000 194021.1308 194021.1308 0.0000 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 3904.9066 5839.8434 3653.1479 616.4687 -43.0868 2418.3989 0.0000 177656.2767 0.0000 194045.9554 0.0000 194045.9554 194045.9554 0.0000 LINE MINIMIZER BRACKET: DX 0.000288999 0.000288999 DU -27.5108 24.8246 DUDX -185514 -4724.16 176483 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 3898.3862 5831.5785 3622.7123 612.4421 -43.1084 2414.4941 0.0000 177684.7522 0.0000 194021.2568 0.0000 194021.2568 194021.2568 0.0000 LINE MINIMIZER BRACKET: DX 0.000288999 2.88999e-05 DU -27.5108 0.126001 DUDX -185514 -4724.16 13388.6 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 3898.1952 5831.1122 3621.2632 612.2191 -43.1101 2414.2420 0.0000 177687.1920 0.0000 194021.1137 0.0000 194021.1137 194021.1137 0.0000 LINE MINIMIZER BRACKET: DX 7.5147e-06 2.13852e-05 DU -0.01711 0.143111 DUDX -4724.16 -13.264 13388.6 LINE MINIMIZER REDUCING GRADIENT FROM 229760 TO 229.76 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 3894.3562 5834.2324 3629.0071 610.8093 -43.1044 2424.6368 0.0000 177648.2495 0.0000 193998.1870 0.0000 193998.1870 193998.1870 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 3898.9956 5842.9745 3673.3198 612.6180 -43.0950 2437.1438 0.0000 177611.7635 0.0000 194033.7202 0.0000 194033.7202 194033.7202 0.0000 LINE MINIMIZER BRACKET: DX 0.000225808 0.000225808 DU -22.9267 35.5332 DUDX -229760 27640.8 287311 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 3894.3625 5833.6300 3626.4418 610.8067 -43.1052 2423.4256 0.0000 177652.2934 0.0000 193997.8549 0.0000 193997.8549 193997.8549 0.0000 LINE MINIMIZER BRACKET: DX 0.000201649 2.41596e-05 DU -23.2588 0.332121 DUDX -229760 -124.569 27640.8 LINE MINIMIZER REDUCING GRADIENT FROM 203774 TO 203.774 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 3893.9992 5832.4021 3632.5293 610.2069 -43.1068 2433.3832 0.0000 177611.5240 0.0000 193970.9379 0.0000 193970.9379 193970.9379 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 3901.7976 5836.5285 3665.5699 612.1304 -43.1053 2445.0800 0.0000 177572.9161 0.0000 193990.9172 0.0000 193990.9172 193990.9172 0.0000 LINE MINIMIZER BRACKET: DX 0.000247216 0.000247216 DU -26.917 19.9793 DUDX -203774 -13977.4 175484 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 3894.4110 5832.5735 3634.6264 610.2855 -43.1068 2434.4730 0.0000 177607.5647 0.0000 193970.8273 0.0000 193970.8273 193970.8273 0.0000 LINE MINIMIZER BRACKET: DX 2.47216e-05 0.000222495 DU -0.110523 20.0899 DUDX -13977.4 5000.96 175484 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 3894.2944 5832.5231 3634.0465 610.2623 -43.1068 2434.1836 0.0000 177608.6078 0.0000 193970.8109 0.0000 193970.8109 193970.8109 0.0000 LINE MINIMIZER BRACKET: DX 1.81952e-05 6.52642e-06 DU -0.126943 0.0164203 DUDX -13977.4 -8.78823 5000.96 LINE MINIMIZER REDUCING GRADIENT FROM 264562 TO 264.562 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 3902.8370 5834.1145 3631.1651 611.3464 -43.1094 2439.5351 0.0000 177567.6841 0.0000 193943.5729 0.0000 193943.5729 193943.5729 0.0000 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 3919.1173 5840.9202 3653.5406 614.8782 -43.1088 2446.5591 0.0000 177528.8190 0.0000 193960.7254 0.0000 193960.7254 193960.7254 0.0000 LINE MINIMIZER BRACKET: DX 0.000187175 0.000187175 DU -27.238 17.1525 DUDX -264562 -26566.6 209334 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 3904.2794 5834.6190 3632.4306 611.6214 -43.1095 2440.2393 0.0000 177563.2149 0.0000 193943.2953 0.0000 193943.2953 193943.2953 0.0000 LINE MINIMIZER BRACKET: DX 2.10337e-05 0.000166141 DU -0.277624 17.4302 DUDX -26566.6 110.292 209334 LINE MINIMIZER REDUCING GRADIENT FROM 205275 TO 205.275 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 3910.2600 5842.9323 3632.8602 612.3832 -43.0989 2446.0764 0.0000 177516.6902 0.0000 193918.1035 0.0000 193918.1035 193918.1035 0.0000 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 3922.5813 5856.4495 3663.3230 615.6705 -43.0851 2453.5898 0.0000 177472.0176 0.0000 193940.5465 0.0000 193940.5465 193940.5465 0.0000 LINE MINIMIZER BRACKET: DX 0.00023771 0.00023771 DU -25.1918 22.4431 DUDX -205275 -6145.39 195144 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 3911.2042 5844.0503 3634.5506 612.5988 -43.0976 2446.7510 0.0000 177512.1388 0.0000 193918.1962 0.0000 193918.1962 193918.1962 0.0000 LINE MINIMIZER BRACKET: DX 0.00023771 2.3771e-05 DU -25.1918 0.0927361 DUDX -205275 -6145.39 13928.9 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 3910.5421 5843.2687 3633.3452 612.4465 -43.0985 2446.2810 0.0000 177515.2965 0.0000 193918.0814 0.0000 193918.0814 193918.0814 0.0000 LINE MINIMIZER BRACKET: DX 7.27021e-06 1.65008e-05 DU -0.022041 0.114777 DUDX -6145.39 -8.10782 13928.9 LINE MINIMIZER REDUCING GRADIENT FROM 278468 TO 278.468 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 3911.0245 5853.1590 3636.4470 613.1149 -43.0794 2456.8792 0.0000 177466.9989 0.0000 193894.5443 0.0000 193894.5443 193894.5443 0.0000 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 3918.9485 5868.2686 3670.6230 616.2476 -43.0570 2469.0805 0.0000 177420.4554 0.0000 193920.5667 0.0000 193920.5667 193920.5667 0.0000 LINE MINIMIZER BRACKET: DX 0.000174252 0.000174252 DU -23.5371 26.0224 DUDX -278468 7630.28 291055 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 3910.6452 5851.9354 3634.7231 612.9364 -43.0814 2455.7487 0.0000 177471.7508 0.0000 193894.6582 0.0000 193894.6582 193894.6582 0.0000 LINE MINIMIZER BRACKET: DX 1.74252e-05 0.000174252 DU -0.113905 26.0224 DUDX -20773.6 7630.28 291055 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 3910.9151 5852.8244 3635.9522 613.0644 -43.0799 2456.5732 0.0000 177468.2766 0.0000 193894.5260 0.0000 193894.5260 193894.5260 0.0000 LINE MINIMIZER BRACKET: DX 1.27327e-05 4.69254e-06 DU -0.132155 0.01825 DUDX -20773.6 -13.1583 7630.28 LINE MINIMIZER REDUCING GRADIENT FROM 212237 TO 212.237 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 3905.6738 5867.9363 3634.8831 614.5367 -43.0672 2470.4731 0.0000 177417.4601 0.0000 193867.8958 0.0000 193867.8958 193867.8958 0.0000 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 3910.4160 5888.0927 3656.8907 618.3695 -43.0513 2485.9301 0.0000 177368.4222 0.0000 193885.0697 0.0000 193885.0697 193885.0697 0.0000 LINE MINIMIZER BRACKET: DX 0.000228009 0.000228009 DU -26.6302 17.1739 DUDX -212237 -20989.7 171770 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 3905.7023 5869.8876 3636.1619 614.8398 -43.0657 2472.0802 0.0000 177412.0290 0.0000 193867.6351 0.0000 193867.6351 193867.6351 0.0000 LINE MINIMIZER BRACKET: DX 2.48457e-05 0.000203163 DU -0.260725 17.4346 DUDX -20989.7 -30.5312 171770 LINE MINIMIZER REDUCING GRADIENT FROM 195227 TO 195.227 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 3907.9049 5890.1360 3631.1163 618.8789 -43.0587 2479.9730 0.0000 177358.2466 0.0000 193843.1971 0.0000 193843.1971 193843.1971 0.0000 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 3919.6204 5915.1679 3655.0295 625.5943 -43.0484 2489.3065 0.0000 177306.2390 0.0000 193867.9092 0.0000 193867.9092 193867.9092 0.0000 LINE MINIMIZER BRACKET: DX 0.000248669 0.000248669 DU -24.438 24.7121 DUDX -195227 -441.755 200294 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 3908.6460 5892.4238 3632.1853 619.4296 -43.0578 2480.8402 0.0000 177352.9638 0.0000 193843.4309 0.0000 193843.4309 193843.4309 0.0000 LINE MINIMIZER BRACKET: DX 0.000248669 2.48669e-05 DU -24.438 0.233763 DUDX -195227 -441.755 19341.9 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 3907.9747 5890.3626 3631.2102 618.9327 -43.0586 2480.0591 0.0000 177357.7178 0.0000 193843.1986 0.0000 193843.1986 193843.1986 0.0000 LINE MINIMIZER BRACKET: DX 0.000248669 2.48669e-06 DU -24.438 0.00148848 DUDX -195227 -441.755 1533.82 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 3907.9197 5890.1841 3631.1360 618.8903 -43.0587 2479.9913 0.0000 177358.1340 0.0000 193843.1966 0.0000 193843.1966 193843.1966 0.0000 LINE MINIMIZER BRACKET: DX 5.27958e-07 1.95873e-06 DU -0.000475064 0.00196355 DUDX -441.755 -22.3654 1533.82 LINE MINIMIZER REDUCING GRADIENT FROM 229770 TO 229.77 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 3914.3954 5908.6408 3640.7328 619.8379 -43.0462 2482.9679 0.0000 177299.8321 0.0000 193823.3607 0.0000 193823.3607 193823.3607 0.0000 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 3926.1668 5930.6703 3695.2390 623.7966 -43.0303 2487.3717 0.0000 177243.3119 0.0000 193863.5261 0.0000 193863.5261 193863.5261 0.0000 LINE MINIMIZER BRACKET: DX 0.00021274 0.00021274 DU -19.8359 40.1653 DUDX -229770 45629.9 332888 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 3912.9715 5905.3634 3636.1401 619.4763 -43.0485 2482.3836 0.0000 177309.2892 0.0000 193822.5756 0.0000 193822.5756 193822.5756 0.0000 LINE MINIMIZER BRACKET: DX 0.000177789 3.4951e-05 DU -20.6211 0.785163 DUDX -229770 -650.906 45629.9 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 3913.1075 5905.6868 3636.5449 619.5088 -43.0482 2482.4403 0.0000 177308.3415 0.0000 193822.5815 0.0000 193822.5815 193822.5815 0.0000 LINE MINIMIZER BRACKET: DX 0.000177789 3.4951e-06 DU -20.6211 0.00594375 DUDX -229770 -650.906 3958.09 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 3912.9902 5905.4081 3636.1954 619.4807 -43.0484 2482.3914 0.0000 177309.1583 0.0000 193822.5756 0.0000 193822.5756 193822.5756 0.0000 LINE MINIMIZER BRACKET: DX 0.000177789 4.8373e-07 DU -20.6211 9.05108e-05 DUDX -229770 -650.906 -13.2846 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 3912.9715 5905.3634 3636.1401 619.4763 -43.0485 2482.3836 0.0000 177309.2892 0.0000 193822.5756 0.0000 193822.5756 193822.5756 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 343739 TO 343.739 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 3916.9213 5923.8294 3641.2709 617.8420 -43.0398 2485.5396 0.0000 177246.2073 0.0000 193788.5708 0.0000 193788.5708 193788.5708 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 3924.7510 5946.0261 3664.9517 617.8172 -43.0273 2490.1083 0.0000 177184.9451 0.0000 193785.5721 0.0000 193785.5721 193785.5721 0.0000 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 3936.6473 5971.9990 3707.2861 619.3963 -43.0111 2496.2267 0.0000 177125.6127 0.0000 193814.1571 0.0000 193814.1571 193814.1571 0.0000 LINE MINIMIZER BRACKET: DX 0.000143606 0.000143606 DU -2.99864 28.585 DUDX -129467 88424.6 310319 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 3921.1080 5936.5962 3653.1280 617.6336 -43.0328 2488.0820 0.0000 177209.4988 0.0000 193783.0138 0.0000 193783.0138 193783.0138 0.0000 LINE MINIMIZER BRACKET: DX 8.55199e-05 5.80863e-05 DU -5.55701 2.55837 DUDX -129467 -216.005 88424.6 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 472368 TO 472.368 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 3916.2110 5906.2080 4005.7610 651.5665 -43.1494 2506.2587 0.0000 177199.1370 0.0000 194141.9928 0.0000 194141.9928 194141.9928 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000566805 DU 0 358.979 DUDX -472368 -472368 1.64153e+06 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 3914.9524 5928.5986 3638.3014 619.2037 -43.0574 2491.1294 0.0000 177206.7945 0.0000 193755.9225 0.0000 193755.9225 193755.9225 0.0000 LINE MINIMIZER BRACKET: DX 0.000121072 0.000445733 DU -27.0912 386.07 DUDX -472368 22194.6 1.64153e+06 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 3915.4437 5929.3656 3637.4364 618.9010 -43.0550 2490.8043 0.0000 177207.0532 0.0000 193755.9492 0.0000 193755.9492 193755.9492 0.0000 LINE MINIMIZER BRACKET: DX 1.21072e-05 0.000445733 DU -0.0266178 386.07 DUDX -26569.2 22194.6 1.64153e+06 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 3915.1725 5928.9466 3637.8439 619.0620 -43.0563 2490.9809 0.0000 177206.9113 0.0000 193755.8609 0.0000 193755.8609 193755.8609 0.0000 LINE MINIMIZER BRACKET: DX 6.59921e-06 5.50801e-06 DU -0.0882166 0.0615988 DUDX -26569.2 28.9294 22194.6 LINE MINIMIZER REDUCING GRADIENT FROM 210924 TO 210.924 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 3927.1943 5906.5377 3795.6118 635.9582 -43.1718 2498.4713 0.0000 177187.0114 0.0000 193907.6128 0.0000 193907.6128 193907.6128 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000671422 DU 0 151.752 DUDX -210924 -210924 620526 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 3910.7509 5921.1249 3637.1202 620.2247 -43.0840 2492.1125 0.0000 177201.6767 0.0000 193739.9259 0.0000 193739.9259 193739.9259 0.0000 LINE MINIMIZER BRACKET: DX 0.000162058 0.000509364 DU -15.935 167.687 DUDX -210924 12322.9 620526 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 3910.9826 5921.8404 3635.9731 620.0201 -43.0812 2491.9799 0.0000 177202.1883 0.0000 193739.9033 0.0000 193739.9033 193739.9033 0.0000 LINE MINIMIZER BRACKET: DX 0.000145852 1.62058e-05 DU -15.9577 0.0226917 DUDX -210924 -9480.66 12322.9 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 3910.8759 5921.5269 3636.4402 620.1069 -43.0824 2492.0372 0.0000 177201.9644 0.0000 193739.8691 0.0000 193739.8691 193739.8691 0.0000 LINE MINIMIZER BRACKET: DX 7.06016e-06 9.14563e-06 DU -0.0342001 0.0568918 DUDX -9480.66 33.7427 12322.9 LINE MINIMIZER REDUCING GRADIENT FROM 176552 TO 176.552 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 4037.8533 5911.5489 3922.0564 636.1581 -43.2756 2473.2271 0.0000 177163.3911 0.0000 194100.9593 0.0000 194100.9593 194100.9593 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115017 DU 0 361.09 DUDX -176552 -176552 763222 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 3914.2175 5912.6922 3638.7324 619.2858 -43.1169 2487.0688 0.0000 177194.0903 0.0000 193722.9701 0.0000 193722.9701 193722.9701 0.0000 LINE MINIMIZER BRACKET: DX 0.000207 0.000943174 DU -16.899 377.989 DUDX -176552 11491.1 763222 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 3913.4961 5913.4391 3637.4164 619.2907 -43.1135 2487.5334 0.0000 177194.8599 0.0000 193722.9223 0.0000 193722.9223 193722.9223 0.0000 LINE MINIMIZER BRACKET: DX 0.0001863 2.07e-05 DU -16.9468 0.0477966 DUDX -176552 -6839.87 11491.1 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 3913.7557 5913.1563 3637.8809 619.2869 -43.1147 2487.3589 0.0000 177194.5719 0.0000 193722.8959 0.0000 193722.8959 193722.8959 0.0000 LINE MINIMIZER BRACKET: DX 7.73787e-06 1.29622e-05 DU -0.0263566 0.0741531 DUDX -6839.87 23.5474 11491.1 LINE MINIMIZER REDUCING GRADIENT FROM 167185 TO 167.185 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 4005.5748 5924.7440 3781.2801 625.4601 -43.2959 2450.7064 0.0000 177152.4391 0.0000 193896.9085 0.0000 193896.9085 193896.9085 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00101419 DU 0 174.013 DUDX -167185 -167185 504776 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 3923.8815 5909.2362 3635.0043 617.6622 -43.1591 2476.3870 0.0000 177183.0413 0.0000 193702.0533 0.0000 193702.0533 193702.0533 0.0000 LINE MINIMIZER BRACKET: DX 0.00025026 0.000763932 DU -20.8426 194.855 DUDX -167185 748.181 504776 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 3922.4964 5909.4290 3634.1565 617.7314 -43.1547 2477.4255 0.0000 177184.1609 0.0000 193702.2449 0.0000 193702.2449 193702.2449 0.0000 LINE MINIMIZER BRACKET: DX 2.5026e-05 0.000763932 DU -0.191616 194.855 DUDX -16071.3 748.181 504776 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 3923.7392 5909.2535 3634.9081 617.6682 -43.1587 2476.4903 0.0000 177183.1531 0.0000 193702.0538 0.0000 193702.0538 193702.0538 0.0000 LINE MINIMIZER BRACKET: DX 2.5026e-06 0.000763932 DU -0.00045485 194.855 DUDX -933.771 748.181 504776 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 3923.8241 5909.2431 3634.9653 617.6646 -43.1589 2476.4285 0.0000 177183.0865 0.0000 193702.0532 0.0000 193702.0532 193702.0532 0.0000 LINE MINIMIZER BRACKET: DX 1.49586e-06 1.00674e-06 DU -0.000577447 0.000122597 DUDX -933.771 71.571 748.181 LINE MINIMIZER REDUCING GRADIENT FROM 161768 TO 161.768 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 3946.1903 5916.7663 3781.3369 627.2389 -43.3268 2469.4041 0.0000 177140.7401 0.0000 193838.3498 0.0000 193838.3498 193838.3498 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000969898 DU 0 136.297 DUDX -161768 -161768 439457 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 0.0218873 s/step 0.253326 days/ns 81.3789 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 3923.2114 5904.9809 3636.2755 616.8139 -43.2041 2472.6179 0.0000 177170.4589 0.0000 193681.1544 0.0000 193681.1544 193681.1544 0.0000 LINE MINIMIZER BRACKET: DX 0.000259512 0.000710385 DU -20.8988 157.195 DUDX -161768 697.555 439457 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 3923.0533 5905.2014 3634.8914 616.7873 -43.1996 2472.9342 0.0000 177171.6785 0.0000 193681.3464 0.0000 193681.3464 193681.3464 0.0000 LINE MINIMIZER BRACKET: DX 2.59512e-05 0.000710385 DU -0.192017 157.195 DUDX -15541.7 697.555 439457 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 3923.1934 5905.0009 3636.1245 616.8101 -43.2037 2472.6489 0.0000 177170.5801 0.0000 193681.1543 0.0000 193681.1543 193681.1543 0.0000 LINE MINIMIZER BRACKET: DX 2.33561e-05 2.59512e-06 DU -0.192101 8.34247e-05 DUDX -15541.7 -926.118 697.555 LINE MINIMIZER REDUCING GRADIENT FROM 206994 TO 206.994 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 3926.1782 5929.6355 3843.1166 624.1976 -43.3439 2488.2663 0.0000 177119.0240 0.0000 193887.0742 0.0000 193887.0742 193887.0742 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000779862 DU 0 205.92 DUDX -206994 -206994 745205 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 3916.4012 5904.9551 3637.3153 615.2720 -43.2346 2474.3069 0.0000 177157.8812 0.0000 193662.8972 0.0000 193662.8972 193662.8972 0.0000 LINE MINIMIZER BRACKET: DX 0.000171351 0.000608511 DU -18.2571 224.177 DUDX -206994 -5072.09 745205 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 3915.0006 5905.6815 3643.5334 615.1426 -43.2456 2475.1391 0.0000 177153.5574 0.0000 193664.8091 0.0000 193664.8091 193664.8091 0.0000 LINE MINIMIZER BRACKET: DX 0.000171351 6.08511e-05 DU -18.2571 1.91188 DUDX -206994 -5072.09 68056.3 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 3916.2373 5905.0103 3637.7986 615.2492 -43.2357 2474.3845 0.0000 177157.4443 0.0000 193662.8883 0.0000 193662.8883 193662.8883 0.0000 LINE MINIMIZER BRACKET: DX 6.08511e-06 5.47659e-05 DU -0.00886981 1.92075 DUDX -5072.09 2204.79 68056.3 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 3916.2861 5904.9933 3637.6499 615.2558 -43.2354 2474.3610 0.0000 177157.5755 0.0000 193662.8862 0.0000 193662.8862 193662.8862 0.0000 LINE MINIMIZER BRACKET: DX 4.25347e-06 1.83163e-06 DU -0.0110462 0.00217643 DUDX -5072.09 13.8 2204.79 LINE MINIMIZER REDUCING GRADIENT FROM 183328 TO 183.328 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 3918.2367 5946.4116 3778.0268 620.1475 -43.2961 2488.5913 0.0000 177093.6756 0.0000 193801.7934 0.0000 193801.7934 193801.7934 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000832927 DU 0 138.907 DUDX -183328 -183328 530543 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 3907.8083 5910.4474 3637.4536 613.9281 -43.2514 2476.4289 0.0000 177139.3425 0.0000 193642.1573 0.0000 193642.1573 193642.1573 0.0000 LINE MINIMIZER BRACKET: DX 0.00021808 0.000614847 DU -20.7289 159.636 DUDX -183328 -5335.33 530543 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 3906.5648 5912.6800 3641.9262 613.8779 -43.2559 2477.2263 0.0000 177134.3947 0.0000 193643.4139 0.0000 193643.4139 193643.4139 0.0000 LINE MINIMIZER BRACKET: DX 0.00021808 6.14847e-05 DU -20.7289 1.25663 DUDX -183328 -5335.33 46314 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 3907.6561 5910.6643 3637.8220 613.9162 -43.2519 2476.5071 0.0000 177138.8266 0.0000 193642.1404 0.0000 193642.1404 193642.1404 0.0000 LINE MINIMIZER BRACKET: DX 6.36394e-06 5.51208e-05 DU -0.0169423 1.27357 DUDX -5335.33 -17.1577 46314 LINE MINIMIZER REDUCING GRADIENT FROM 206367 TO 206.367 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 3940.3643 5937.7057 3744.2847 626.5532 -43.2700 2474.2851 0.0000 177076.5574 0.0000 193756.4804 0.0000 193756.4804 193756.4804 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000679081 DU 0 114.34 DUDX -206367 -206367 530850 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 3909.1400 5913.4535 3634.1305 615.0261 -43.2572 2474.4994 0.0000 177120.2714 0.0000 193623.2637 0.0000 193623.2637 193623.2637 0.0000 LINE MINIMIZER BRACKET: DX 0.000186982 0.000492099 DU -18.8767 133.217 DUDX -206367 3710.62 530850 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 3908.7359 5913.0161 3633.3299 614.8325 -43.2567 2474.6522 0.0000 177122.0787 0.0000 193623.3884 0.0000 193623.3884 193623.3884 0.0000 LINE MINIMIZER BRACKET: DX 1.86982e-05 0.000492099 DU -0.124749 133.217 DUDX -17073.8 3710.62 530850 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 3909.0636 5913.3727 3633.9686 614.9902 -43.2571 2474.5259 0.0000 177120.5940 0.0000 193623.2579 0.0000 193623.2579 193623.2579 0.0000 LINE MINIMIZER BRACKET: DX 1.53569e-05 3.34135e-06 DU -0.130542 0.00579243 DUDX -17073.8 0.877602 3710.62 LINE MINIMIZER REDUCING GRADIENT FROM 174675 TO 174.675 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 3956.0985 5936.1005 3732.8601 625.6619 -43.2811 2468.7268 0.0000 177050.6885 0.0000 193726.8554 0.0000 193726.8554 193726.8554 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00074115 DU 0 103.598 DUDX -174675 -174675 440575 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 3916.2368 5915.8538 3629.9825 615.4965 -43.2641 2471.4972 0.0000 177099.9167 0.0000 193605.7195 0.0000 193605.7195 193605.7195 0.0000 LINE MINIMIZER BRACKET: DX 0.000205849 0.000535301 DU -17.5384 121.136 DUDX -174675 3727.45 440575 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 3915.3162 5915.4739 3629.2483 615.3582 -43.2634 2471.7506 0.0000 177101.9404 0.0000 193605.8243 0.0000 193605.8243 193605.8243 0.0000 LINE MINIMIZER BRACKET: DX 2.05849e-05 0.000535301 DU -0.104824 121.136 DUDX -13947.3 3727.45 440575 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 3916.0385 5915.7711 3629.8066 615.4657 -43.2639 2471.5499 0.0000 177100.3429 0.0000 193605.7107 0.0000 193605.7107 193605.7107 0.0000 LINE MINIMIZER BRACKET: DX 1.6235e-05 4.34986e-06 DU -0.113605 0.00878106 DUDX -13947.3 -3.69041 3727.45 LINE MINIMIZER REDUCING GRADIENT FROM 182547 TO 182.547 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 3952.1073 5931.6898 3683.0505 615.9877 -43.2763 2485.1182 0.0000 177024.9154 0.0000 193649.5926 0.0000 193649.5926 193649.5926 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000664092 DU 0 43.8819 DUDX -182547 -182547 312104 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 3922.5356 5917.2516 3626.9095 613.5835 -43.2691 2475.2312 0.0000 177071.3268 0.0000 193583.5690 0.0000 193583.5690 193583.5690 0.0000 LINE MINIMIZER BRACKET: DX 0.000243797 0.000420295 DU -22.1417 66.0236 DUDX -182547 742.113 312104 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 3921.5360 5916.8760 3626.0126 613.6628 -43.2686 2474.7956 0.0000 177074.1596 0.0000 193583.7740 0.0000 193583.7740 193583.7740 0.0000 LINE MINIMIZER BRACKET: DX 2.43797e-05 0.000420295 DU -0.204997 66.0236 DUDX -17536.7 742.113 312104 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 3922.4321 5917.2118 3626.8080 613.5903 -43.2691 2475.1869 0.0000 177071.6096 0.0000 193583.5697 0.0000 193583.5697 193583.5697 0.0000 LINE MINIMIZER BRACKET: DX 2.43797e-06 0.000420295 DU -0.000618653 66.0236 DUDX -1085.14 742.113 312104 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 3922.4969 5917.2367 3626.8713 613.5860 -43.2691 2475.2147 0.0000 177071.4319 0.0000 193583.5685 0.0000 193583.5685 193583.5685 0.0000 LINE MINIMIZER BRACKET: DX 1.52959e-06 9.08376e-07 DU -0.00113272 0.000514065 DUDX -1085.14 61.3 742.113 LINE MINIMIZER REDUCING GRADIENT FROM 142355 TO 142.355 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 3926.3444 5930.7476 3663.5618 610.1315 -43.2384 2511.2730 0.0000 176993.7900 0.0000 193592.6099 0.0000 193592.6099 193592.6099 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000787449 DU 0 9.04141 DUDX -142355 -142355 165627 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 3918.1033 5919.2597 3628.2025 610.3860 -43.2554 2490.6688 0.0000 177034.2381 0.0000 193557.6029 0.0000 193557.6029 193557.6029 0.0000 LINE MINIMIZER BRACKET: DX 0.000364338 0.000423111 DU -25.9656 35.007 DUDX -142355 -89.8883 165627 LINE MINIMIZER REDUCING GRADIENT FROM 151684 TO 151.684 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 3937.9511 5939.8091 3668.9835 617.4406 -43.2244 2497.9991 0.0000 176967.7829 0.0000 193586.7420 0.0000 193586.7420 193586.7420 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000684412 DU 0 29.1391 DUDX -151684 -151684 235635 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 3921.3646 5924.2951 3623.9971 611.3118 -43.2438 2492.4553 0.0000 177007.2000 0.0000 193537.3800 0.0000 193537.3800 193537.3800 0.0000 LINE MINIMIZER BRACKET: DX 0.000267205 0.000417207 DU -20.2229 49.362 DUDX -151684 303.498 235635 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 3920.7810 5923.6199 3623.2497 611.1133 -43.2450 2492.2152 0.0000 177009.8407 0.0000 193537.5749 0.0000 193537.5749 193537.5749 0.0000 LINE MINIMIZER BRACKET: DX 2.67205e-05 0.000417207 DU -0.194873 49.362 DUDX -14882.7 303.498 235635 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 3921.3036 5924.2259 3623.9107 611.2909 -43.2439 2492.4307 0.0000 177007.4635 0.0000 193537.3813 0.0000 193537.3813 193537.3813 0.0000 LINE MINIMIZER BRACKET: DX 2.67205e-06 0.000417207 DU -0.00131263 49.362 DUDX -1214.8 303.498 235635 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 3921.3529 5924.2819 3623.9804 611.3077 -43.2438 2492.4506 0.0000 177007.2499 0.0000 193537.3796 0.0000 193537.3796 193537.3796 0.0000 LINE MINIMIZER BRACKET: DX 2.16185e-06 5.10205e-07 DU -0.00174637 0.000433736 DUDX -1214.8 13.6004 303.498 LINE MINIMIZER REDUCING GRADIENT FROM 169123 TO 169.123 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 3948.6160 5933.3002 3657.1293 617.0134 -43.1740 2494.7847 0.0000 176943.2559 0.0000 193550.9255 0.0000 193550.9255 193550.9255 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000573741 DU 0 13.5459 DUDX -169123 -169123 215855 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 3928.5656 5925.3908 3622.2771 612.3008 -43.2138 2492.6063 0.0000 176978.1803 0.0000 193516.1071 0.0000 193516.1071 193516.1071 0.0000 LINE MINIMIZER BRACKET: DX 0.000251729 0.000322012 DU -21.2725 34.8184 DUDX -169123 113.1 215855 LINE MINIMIZER REDUCING GRADIENT FROM 164056 TO 164.056 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 3937.4832 5928.3468 3674.0896 617.3943 -43.1465 2517.9701 0.0000 176917.3076 0.0000 193549.4451 0.0000 193549.4451 193549.4451 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000554337 DU 0 33.338 DUDX -164056 -164056 281386 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 3927.8657 5924.0521 3621.8197 612.7662 -43.1895 2501.1364 0.0000 176955.0857 0.0000 193499.5363 0.0000 193499.5363 193499.5363 0.0000 LINE MINIMIZER BRACKET: DX 0.000202818 0.000351519 DU -16.5708 49.9089 DUDX -164056 695.08 281386 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 3927.7308 5924.0606 3620.8463 612.6462 -43.1920 2500.2448 0.0000 176957.3524 0.0000 193499.6892 0.0000 193499.6892 193499.6892 0.0000 LINE MINIMIZER BRACKET: DX 2.02818e-05 0.000351519 DU -0.152968 49.9089 DUDX -15772.9 695.08 281386 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 3927.8502 5924.0517 3621.7122 612.7534 -43.1898 2501.0469 0.0000 176955.3118 0.0000 193499.5364 0.0000 193499.5364 193499.5364 0.0000 LINE MINIMIZER BRACKET: DX 2.02818e-06 0.000351519 DU -0.000137101 49.9089 DUDX -951.047 695.08 281386 LINE MINIMIZER REDUCING GRADIENT FROM 176383 TO 176.383 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 3919.7014 5920.6043 3643.7112 619.1738 -43.1415 2536.8425 0.0000 176902.7131 0.0000 193499.6048 0.0000 193499.6048 193499.6048 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000487837 DU 0 0.0684471 DUDX -176383 -176383 174038 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 3920.1020 5919.8880 3620.2064 614.7909 -43.1661 2518.1183 0.0000 176928.2564 0.0000 193478.1959 0.0000 193478.1959 193478.1959 0.0000 LINE MINIMIZER BRACKET: DX 0.000243725 0.000244112 DU -21.3405 21.4089 DUDX -176383 653.069 174038 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 3920.5472 5920.0855 3619.2170 614.4811 -43.1685 2516.3389 0.0000 176930.8930 0.0000 193478.3941 0.0000 193478.3941 193478.3941 0.0000 LINE MINIMIZER BRACKET: DX 2.43725e-05 0.000244112 DU -0.19825 21.4089 DUDX -16880.7 653.069 174038 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 3920.1432 5919.9055 3620.0962 614.7589 -43.1663 2517.9396 0.0000 176928.5198 0.0000 193478.1968 0.0000 193478.1968 193478.1968 0.0000 LINE MINIMIZER BRACKET: DX 2.43725e-06 0.000244112 DU -0.000958363 21.4089 DUDX -1098.56 653.069 174038 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 3920.1148 5919.8934 3620.1717 614.7809 -43.1662 2518.0625 0.0000 176928.3392 0.0000 193478.1963 0.0000 193478.1963 193478.1963 0.0000 LINE MINIMIZER BRACKET: DX 7.6064e-07 0.000244112 DU -0.000438876 21.4089 DUDX 106.442 653.069 174038 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 3920.1020 5919.8880 3620.2064 614.7909 -43.1661 2518.1183 0.0000 176928.2564 0.0000 193478.1959 0.0000 193478.1959 193478.1959 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 161951 TO 161.951 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 3931.3741 5925.7368 3642.2889 618.4192 -43.1718 2527.8604 0.0000 176877.7240 0.0000 193480.2316 0.0000 193480.2316 193480.2316 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000494901 DU 0 2.03567 DUDX -161951 -161951 168901 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 3922.5446 5920.7649 3617.8036 615.5641 -43.1692 2522.2626 0.0000 176902.9456 0.0000 193458.7163 0.0000 193458.7163 193458.7163 0.0000 LINE MINIMIZER BRACKET: DX 0.000241322 0.00025358 DU -19.4796 21.5153 DUDX -161951 335.948 168901 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 3922.0382 5920.5083 3616.9079 615.4014 -43.1689 2521.7964 0.0000 176905.4200 0.0000 193458.9034 0.0000 193458.9034 193458.9034 0.0000 LINE MINIMIZER BRACKET: DX 2.41322e-05 0.00025358 DU -0.187139 21.5153 DUDX -15836.1 335.948 168901 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 3922.4913 5920.7375 3617.7028 615.5470 -43.1691 2522.2154 0.0000 176903.1931 0.0000 193458.7180 0.0000 193458.7180 193458.7180 0.0000 LINE MINIMIZER BRACKET: DX 2.41322e-06 0.00025358 DU -0.00178611 21.5153 DUDX -1280.47 335.948 168901 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 3922.5362 5920.7606 3617.7877 615.5614 -43.1692 2522.2552 0.0000 176902.9840 0.0000 193458.7160 0.0000 193458.7160 193458.7160 0.0000 LINE MINIMIZER BRACKET: DX 2.03652e-06 3.76696e-07 DU -0.00203363 0.000247515 DUDX -1280.47 83.6492 335.948 LINE MINIMIZER REDUCING GRADIENT FROM 152908 TO 152.908 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 3947.3387 5931.2127 3632.9258 616.1964 -43.2491 2510.2154 0.0000 176850.0481 0.0000 193444.6880 0.0000 193444.6880 193444.6880 0.0000 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 3996.1347 5956.1215 3718.7010 623.2025 -43.3269 2503.3356 0.0000 176802.3227 0.0000 193556.4911 0.0000 193556.4911 193556.4911 0.0000 LINE MINIMIZER BRACKET: DX 0.000502595 0.000502595 DU -14.028 111.803 DUDX -152908 97374.7 347047 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 3934.8396 5925.4261 3618.6509 615.1945 -43.2183 2514.2802 0.0000 176870.0128 0.0000 193435.1857 0.0000 193435.1857 193435.1857 0.0000 LINE MINIMIZER BRACKET: DX 0.000307281 0.000195314 DU -23.5303 9.50231 DUDX -152908 -70.715 97374.7 LINE MINIMIZER REDUCING GRADIENT FROM 194870 TO 194.87 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 3942.1942 5937.1016 3641.7477 619.1379 -43.3168 2520.1788 0.0000 176814.8257 0.0000 193431.8691 0.0000 193431.8691 193431.8691 0.0000 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 3968.8535 5961.7033 3759.6860 631.2961 -43.4117 2530.3119 0.0000 176764.8742 0.0000 193573.3133 0.0000 193573.3133 193573.3133 0.0000 LINE MINIMIZER BRACKET: DX 0.00038763 0.00038763 DU -3.31667 141.444 DUDX -194870 178419 550198 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 3936.2882 5929.9093 3618.8721 616.2333 -43.2703 2516.8437 0.0000 176840.5144 0.0000 193415.3908 0.0000 193415.3908 193415.3908 0.0000 LINE MINIMIZER BRACKET: DX 0.000202684 0.000184946 DU -19.795 16.4783 DUDX -194870 -181.427 178419 LINE MINIMIZER REDUCING GRADIENT FROM 169743 TO 169.743 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 3923.3459 5940.6311 3641.1035 622.2113 -43.3790 2544.9237 0.0000 176781.4103 0.0000 193410.2469 0.0000 193410.2469 193410.2469 0.0000 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 3931.6559 5963.5118 3753.6703 635.4617 -43.4839 2579.7494 0.0000 176727.3654 0.0000 193547.9307 0.0000 193547.9307 193547.9307 0.0000 LINE MINIMIZER BRACKET: DX 0.00043881 0.00043881 DU -5.14389 137.684 DUDX -169743 148987 479757 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 3926.7164 5934.1334 3619.8723 618.5509 -43.3291 2531.0939 0.0000 176808.1902 0.0000 193395.2278 0.0000 193395.2278 193395.2278 0.0000 LINE MINIMIZER BRACKET: DX 0.000235409 0.000203401 DU -20.163 15.0191 DUDX -169743 -781.392 148987 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 3926.1747 5934.6649 3621.1333 618.8472 -43.3341 2532.4129 0.0000 176805.4641 0.0000 193395.3629 0.0000 193395.3629 193395.3629 0.0000 LINE MINIMIZER BRACKET: DX 0.000235409 2.03401e-05 DU -20.163 0.135141 DUDX -169743 -781.392 14043.9 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 3926.6601 5934.1853 3619.9898 618.5798 -43.3296 2531.2251 0.0000 176807.9165 0.0000 193395.2272 0.0000 193395.2272 193395.2272 0.0000 LINE MINIMIZER BRACKET: DX 2.03401e-06 1.83061e-05 DU -0.000578292 0.135719 DUDX -781.392 699.469 14043.9 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 3926.6801 5934.1668 3619.9478 618.5695 -43.3294 2531.1784 0.0000 176808.0136 0.0000 193395.2269 0.0000 193395.2269 193395.2269 0.0000 LINE MINIMIZER BRACKET: DX 1.31092e-06 7.23094e-07 DU -0.000910171 0.00033188 DUDX -781.392 172.983 699.469 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 3926.6837 5934.1635 3619.9402 618.5676 -43.3294 2531.1700 0.0000 176808.0313 0.0000 193395.2270 0.0000 193395.2270 193395.2270 0.0000 LINE MINIMIZER BRACKET: DX 1.31092e-07 7.23094e-07 DU -7.53805e-05 0.00033188 DUDX 77.5401 172.983 699.469 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 3926.6801 5934.1668 3619.9478 618.5695 -43.3294 2531.1784 0.0000 176808.0136 0.0000 193395.2269 0.0000 193395.2269 193395.2269 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 185216 TO 185.216 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 3929.4728 5946.7591 3645.4255 625.1011 -43.4281 2547.3900 0.0000 176744.3863 0.0000 193395.1066 0.0000 193395.1066 193395.1066 0.0000 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 3953.4793 5970.6461 3771.6926 638.7198 -43.5233 2567.9758 0.0000 176686.0251 0.0000 193545.0153 0.0000 193545.0153 193545.0153 0.0000 LINE MINIMIZER BRACKET: DX 0.000397014 0.000397014 DU -0.120305 149.909 DUDX -185216 187067 568683 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 3925.4538 5939.0610 3620.3221 620.9649 -43.3793 2538.7602 0.0000 176775.5017 0.0000 193376.6844 0.0000 193376.6844 193376.6844 0.0000 LINE MINIMIZER BRACKET: DX 0.000198828 0.000198186 DU -18.5425 18.4222 DUDX -185216 -632.559 187067 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 3925.6196 5939.7042 3621.7109 621.2996 -43.3842 2539.5747 0.0000 176772.3314 0.0000 193376.8561 0.0000 193376.8561 193376.8561 0.0000 LINE MINIMIZER BRACKET: DX 0.000198828 1.98186e-05 DU -18.5425 0.171693 DUDX -185216 -632.559 17986.6 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 3925.4680 5939.1240 3620.4498 620.9976 -43.3798 2538.8412 0.0000 176775.1841 0.0000 193376.6850 0.0000 193376.6850 193376.6850 0.0000 LINE MINIMIZER BRACKET: DX 0.000198828 1.98186e-06 DU -18.5425 0.000533288 DUDX -185216 -632.559 1227.69 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 3925.4587 5939.0831 3620.3666 620.9764 -43.3795 2538.7886 0.0000 176775.3900 0.0000 193376.6839 0.0000 193376.6839 193376.6839 0.0000 LINE MINIMIZER BRACKET: DX 6.95199e-07 1.28666e-06 DU -0.000485587 0.00101888 DUDX -632.559 19.9399 1227.69 LINE MINIMIZER REDUCING GRADIENT FROM 178443 TO 178.443 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 3960.4768 5950.9025 3634.8120 626.1871 -43.4549 2527.1116 0.0000 176707.3972 0.0000 193363.4322 0.0000 193363.4322 193363.4322 0.0000 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 4017.4634 5975.4856 3716.9399 638.3203 -43.5270 2520.8961 0.0000 176644.4586 0.0000 193470.0369 0.0000 193470.0369 193470.0369 0.0000 LINE MINIMIZER BRACKET: DX 0.000408612 0.000408612 DU -13.2517 106.605 DUDX -178443 113856 408162 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 3944.2510 5944.7894 3621.1676 623.3400 -43.4259 2531.0063 0.0000 176733.2657 0.0000 193354.3942 0.0000 193354.3942 193354.3942 0.0000 LINE MINIMIZER BRACKET: DX 0.000249599 0.000159012 DU -22.2897 9.03804 DUDX -178443 -105.862 113856 LINE MINIMIZER REDUCING GRADIENT FROM 169335 TO 169.335 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 3975.7405 5965.5357 3648.0806 626.0307 -43.4644 2522.9016 0.0000 176661.3892 0.0000 193356.2139 0.0000 193356.2139 193356.2139 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000429185 DU 0 1.81973 DUDX -169335 -169335 178878 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 3957.2480 5953.3108 3621.8816 623.6452 -43.4450 2526.3982 0.0000 176697.5558 0.0000 193336.5945 0.0000 193336.5945 193336.5945 0.0000 LINE MINIMIZER BRACKET: DX 0.000209351 0.000219834 DU -17.7997 19.6194 DUDX -169335 -299.059 178878 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 3958.8746 5954.3822 3623.3223 623.7885 -43.4470 2525.9866 0.0000 176693.8775 0.0000 193336.7847 0.0000 193336.7847 193336.7847 0.0000 LINE MINIMIZER BRACKET: DX 0.000209351 2.19834e-05 DU -17.7997 0.190237 DUDX -169335 -299.059 17578.9 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 3957.4085 5953.4164 3622.0139 623.6586 -43.4452 2526.3564 0.0000 176697.1877 0.0000 193336.5961 0.0000 193336.5961 193336.5961 0.0000 LINE MINIMIZER BRACKET: DX 0.000209351 2.19834e-06 DU -17.7997 0.00167094 DUDX -169335 -299.059 1487.95 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 3957.2707 5953.3257 3621.9001 623.6471 -43.4451 2526.3922 0.0000 176697.5039 0.0000 193336.5946 0.0000 193336.5946 193336.5946 0.0000 LINE MINIMIZER BRACKET: DX 0.000209351 3.1036e-07 DU -17.7997 0.000123194 DUDX -169335 -299.059 -46.7787 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 3957.2480 5953.3108 3621.8816 623.6452 -43.4450 2526.3982 0.0000 176697.5558 0.0000 193336.5945 0.0000 193336.5945 193336.5945 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 189646 TO 189.646 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 3970.9891 5964.4481 3653.2149 625.9704 -43.4620 2539.2180 0.0000 176626.2084 0.0000 193336.5869 0.0000 193336.5869 193336.5869 0.0000 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 4005.1393 5987.5598 3773.4607 634.8951 -43.4748 2556.1175 0.0000 176559.8397 0.0000 193473.5372 0.0000 193473.5372 193473.5372 0.0000 LINE MINIMIZER BRACKET: DX 0.000385309 0.000385309 DU -0.00761332 136.95 DUDX -189646 183695 520429 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 3961.5682 5957.4144 3625.5722 623.9386 -43.4541 2532.3083 0.0000 176661.2705 0.0000 193318.6182 0.0000 193318.6182 193318.6182 0.0000 LINE MINIMIZER BRACKET: DX 0.000192675 0.000192634 DU -17.9763 17.9687 DUDX -189646 1440.56 183695 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 3960.9062 5956.8731 3624.0975 623.8296 -43.4532 2531.6725 0.0000 176664.8447 0.0000 193318.7704 0.0000 193318.7704 193318.7704 0.0000 LINE MINIMIZER BRACKET: DX 1.92675e-05 0.000192634 DU -0.152223 17.9687 DUDX -17247.1 1440.56 183695 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 3961.4997 5957.3590 3625.4139 623.9269 -43.4540 2532.2443 0.0000 176661.6275 0.0000 193318.6174 0.0000 193318.6174 193318.6174 0.0000 LINE MINIMIZER BRACKET: DX 1.73408e-05 1.92675e-06 DU -0.153014 0.000791503 DUDX -17247.1 -424.612 1440.56 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 3961.5171 5957.3731 3625.4539 623.9298 -43.4540 2532.2606 0.0000 176661.5368 0.0000 193318.6173 0.0000 193318.6173 193318.6173 0.0000 LINE MINIMIZER BRACKET: DX 4.89654e-07 1.4371e-06 DU -7.83364e-05 0.000869839 DUDX -424.612 49.4653 1440.56 LINE MINIMIZER REDUCING GRADIENT FROM 178568 TO 178.568 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 3964.0837 5965.7938 3648.1523 628.8000 -43.4953 2561.0752 0.0000 176590.5982 0.0000 193315.0078 0.0000 193315.0078 193315.0078 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 3991.7815 5988.7261 3752.6308 641.0049 -43.5326 2596.3511 0.0000 176525.1369 0.0000 193452.0987 0.0000 193452.0987 193452.0987 0.0000 LINE MINIMIZER BRACKET: DX 0.000416166 0.000416166 DU -3.60952 137.091 DUDX -178568 160987 496856 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 3959.6974 5959.9937 3627.0980 625.5720 -43.4762 2546.6237 0.0000 176623.5908 0.0000 193299.0994 0.0000 193299.0994 193299.0994 0.0000 LINE MINIMIZER BRACKET: DX 0.000218721 0.000197446 DU -19.5179 15.9084 DUDX -178568 56.3663 160987 LINE MINIMIZER REDUCING GRADIENT FROM 144693 TO 144.693 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 3969.7294 5972.9766 3661.1218 632.3137 -43.5606 2557.2660 0.0000 176555.1655 0.0000 193305.0124 0.0000 193305.0124 193305.0124 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000536497 DU 0 5.91296 DUDX -144693 -144693 165955 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 3961.5117 5964.2164 3629.4150 627.5265 -43.5160 2550.8687 0.0000 176591.0924 0.0000 193281.1146 0.0000 193281.1146 193281.1146 0.0000 LINE MINIMIZER BRACKET: DX 0.000249262 0.000287235 DU -17.9848 23.8978 DUDX -144693 204.498 165955 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 3961.1086 5963.6533 3628.1234 627.2387 -43.5121 2550.3900 0.0000 176594.2872 0.0000 193281.2890 0.0000 193281.2890 193281.2890 0.0000 LINE MINIMIZER BRACKET: DX 2.49262e-05 0.000287235 DU -0.174446 23.8978 DUDX -14242.6 204.498 165955 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 3961.4692 5964.1586 3629.2753 627.4968 -43.5156 2550.8203 0.0000 176591.4107 0.0000 193281.1153 0.0000 193281.1153 193281.1153 0.0000 LINE MINIMIZER BRACKET: DX 2.49262e-06 0.000287235 DU -0.000665242 23.8978 DUDX -1239.86 204.498 165955 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 3961.5024 5964.2038 3629.3845 627.5201 -43.5159 2550.8582 0.0000 176591.1612 0.0000 193281.1142 0.0000 193281.1142 193281.1142 0.0000 LINE MINIMIZER BRACKET: DX 1.95194e-06 5.40681e-07 DU -0.00104004 0.0003748 DUDX -1239.86 -108.793 204.498 LINE MINIMIZER REDUCING GRADIENT FROM 161945 TO 161.945 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 3977.1048 5990.2794 3668.5057 632.0585 -43.5542 2543.8330 0.0000 176523.0520 0.0000 193291.2793 0.0000 193291.2793 193291.2793 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000504806 DU 0 10.165 DUDX -161945 -161945 199879 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 3964.9127 5973.6835 3632.7432 628.2674 -43.5337 2546.9064 0.0000 176560.0632 0.0000 193263.0426 0.0000 193263.0426 193263.0426 0.0000 LINE MINIMIZER BRACKET: DX 0.00022449 0.000280316 DU -18.0716 28.2366 DUDX -161945 668.523 199879 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 3964.3189 5972.5838 3631.3795 628.1012 -43.5320 2547.2422 0.0000 176563.1156 0.0000 193263.2092 0.0000 193263.2092 193263.2092 0.0000 LINE MINIMIZER BRACKET: DX 2.2449e-05 0.000280316 DU -0.166591 28.2366 DUDX -15505.4 668.523 199879 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 3964.8508 5973.5720 3632.5966 628.2499 -43.5336 2546.9394 0.0000 176560.3675 0.0000 193263.0426 0.0000 193263.0426 193263.0426 0.0000 LINE MINIMIZER BRACKET: DX 2.2449e-06 0.000280316 DU -9.30173e-06 28.2366 DUDX -947.758 668.523 199879 LINE MINIMIZER REDUCING GRADIENT FROM 178198 TO 178.198 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 3972.8759 6002.4208 3657.3013 628.4070 -43.5478 2550.1952 0.0000 176494.4005 0.0000 193262.0528 0.0000 193262.0528 193262.0528 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 4007.7367 6045.8936 3776.0751 636.1972 -43.5573 2560.0989 0.0000 176434.3057 0.0000 193416.7499 0.0000 193416.7499 193416.7499 0.0000 LINE MINIMIZER BRACKET: DX 0.000435067 0.000435067 DU -0.98982 154.697 DUDX -178198 175784 535032 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 3965.5902 5986.3611 3633.4568 627.3848 -43.5414 2547.7720 0.0000 176526.2559 0.0000 193243.2794 0.0000 193243.2794 193243.2794 0.0000 LINE MINIMIZER BRACKET: DX 0.000220313 0.000214754 DU -19.7633 18.7734 DUDX -178198 -555.243 175784 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 3966.0265 5987.8073 3634.8106 627.4037 -43.5421 2547.9424 0.0000 176523.0067 0.0000 193243.4550 0.0000 193243.4550 193243.4550 0.0000 LINE MINIMIZER BRACKET: DX 0.000220313 2.14754e-05 DU -19.7633 0.175612 DUDX -178198 -555.243 16961.6 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 0.0219826 s/step 0.254428 days/ns 81.3789 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 3965.6309 5986.5041 3633.5819 627.3858 -43.5415 2547.7884 0.0000 176525.9308 0.0000 193243.2804 0.0000 193243.2804 193243.2804 0.0000 LINE MINIMIZER BRACKET: DX 0.000220313 2.14754e-06 DU -19.7633 0.00102313 DUDX -178198 -555.243 1195.05 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 3965.6011 5986.3995 3633.4902 627.3851 -43.5414 2547.7764 0.0000 176526.1684 0.0000 193243.2793 0.0000 193243.2793 193243.2793 0.0000 LINE MINIMIZER BRACKET: DX 5.77906e-07 1.56964e-06 DU -5.95119e-05 0.00108264 DUDX -555.243 -84.2675 1195.05 LINE MINIMIZER REDUCING GRADIENT FROM 138126 TO 138.126 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 3950.7793 6005.9465 3653.0606 631.8908 -43.5693 2578.2384 0.0000 176457.5088 0.0000 193233.8551 0.0000 193233.8551 193233.8551 0.0000 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 3956.2986 6038.5897 3745.1746 643.3228 -43.5920 2613.4463 0.0000 176394.0845 0.0000 193347.3245 0.0000 193347.3245 193347.3245 0.0000 LINE MINIMIZER BRACKET: DX 0.000515411 0.000515411 DU -9.42424 113.469 DUDX -138126 101373 338265 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 3954.5945 5996.0762 3635.7925 629.1299 -43.5582 2564.7706 0.0000 176485.9672 0.0000 193222.7727 0.0000 193222.7727 193222.7727 0.0000 LINE MINIMIZER BRACKET: DX 0.000297086 0.000218326 DU -20.5066 11.0824 DUDX -138126 80.3925 101373 LINE MINIMIZER REDUCING GRADIENT FROM 171408 TO 171.408 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 3953.8296 6015.3758 3651.0274 634.4020 -43.5602 2590.6782 0.0000 176412.1412 0.0000 193213.8941 0.0000 193213.8941 193213.8941 0.0000 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 3973.2106 6046.8959 3732.6045 645.2578 -43.5585 2621.4934 0.0000 176342.8029 0.0000 193318.7066 0.0000 193318.7066 193318.7066 0.0000 LINE MINIMIZER BRACKET: DX 0.000389258 0.000389258 DU -8.87863 104.813 DUDX -171408 124806 411585 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 3951.7100 6005.7343 3636.2506 631.4780 -43.5598 2579.1428 0.0000 176442.8223 0.0000 193203.5782 0.0000 193203.5782 193203.5782 0.0000 LINE MINIMIZER BRACKET: DX 0.000224703 0.000164556 DU -19.1945 10.3159 DUDX -171408 331.481 124806 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 3951.6986 6004.5865 3635.1732 631.1572 -43.5597 2577.6344 0.0000 176447.0727 0.0000 193203.7629 0.0000 193203.7629 193203.7629 0.0000 LINE MINIMIZER BRACKET: DX 2.24703e-05 0.000164556 DU -0.184755 10.3159 DUDX -16771.5 331.481 124806 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 3951.7059 6005.6177 3636.1326 631.4450 -43.5598 2578.9912 0.0000 176443.2464 0.0000 193203.5790 0.0000 193203.5790 193203.5790 0.0000 LINE MINIMIZER BRACKET: DX 2.24703e-06 0.000164556 DU -0.000849437 10.3159 DUDX -1377.86 331.481 124806 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 3951.7090 6005.7071 3636.2228 631.4703 -43.5598 2579.1074 0.0000 176442.9211 0.0000 193203.5778 0.0000 193203.5778 193203.5778 0.0000 LINE MINIMIZER BRACKET: DX 1.72212e-06 5.24904e-07 DU -0.00124665 0.000397209 DUDX -1377.86 -67.793 331.481 LINE MINIMIZER REDUCING GRADIENT FROM 149079 TO 149.079 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 3969.3451 6027.9466 3649.4684 632.1799 -43.5523 2583.6832 0.0000 176369.0800 0.0000 193188.1508 0.0000 193188.1508 193188.1508 0.0000 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 4003.3578 6060.4342 3717.4734 638.0815 -43.5416 2591.8308 0.0000 176299.1598 0.0000 193266.7958 0.0000 193266.7958 193266.7958 0.0000 LINE MINIMIZER BRACKET: DX 0.00041528 0.00041528 DU -15.427 78.645 DUDX -149079 75599.4 303511 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 3961.6103 6019.3463 3638.9754 631.3620 -43.5552 2581.7611 0.0000 176393.4123 0.0000 193182.9123 0.0000 193182.9123 193182.9123 0.0000 LINE MINIMIZER BRACKET: DX 0.000276054 0.000139226 DU -20.6655 5.23854 DUDX -149079 -259.4 75599.4 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 3962.3011 6020.1545 3639.7482 631.4175 -43.5549 2581.9355 0.0000 176390.9590 0.0000 193182.9609 0.0000 193182.9609 193182.9609 0.0000 LINE MINIMIZER BRACKET: DX 0.000276054 1.39226e-05 DU -20.6655 0.0486334 DUDX -149079 -259.4 7304.05 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 3961.6786 6019.4266 3639.0499 631.3673 -43.5551 2581.7783 0.0000 176393.1660 0.0000 193182.9117 0.0000 193182.9117 193182.9117 0.0000 LINE MINIMIZER BRACKET: DX 1.39226e-06 1.25304e-05 DU -0.0005854 0.0492188 DUDX -259.4 496.717 7304.05 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 3961.6601 6019.4049 3639.0297 631.3658 -43.5551 2581.7737 0.0000 176393.2330 0.0000 193182.9120 0.0000 193182.9120 193182.9120 0.0000 LINE MINIMIZER BRACKET: DX 3.77002e-07 1.25304e-05 DU -0.000339717 0.0492188 DUDX 291.966 496.717 7304.05 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 3961.6786 6019.4266 3639.0499 631.3673 -43.5551 2581.7783 0.0000 176393.1660 0.0000 193182.9117 0.0000 193182.9117 193182.9117 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 132838 TO 132.838 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 3969.1713 6035.7911 3651.4315 633.3527 -43.5932 2589.1052 0.0000 176327.3099 0.0000 193162.5685 0.0000 193162.5685 193162.5685 0.0000 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 3988.6282 6060.7194 3704.7278 639.5657 -43.6284 2600.4124 0.0000 176264.8399 0.0000 193215.2649 0.0000 193215.2649 193215.2649 0.0000 LINE MINIMIZER BRACKET: DX 0.000425773 0.000425773 DU -20.3431 52.6964 DUDX -132838 37685.6 209940 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 3966.4910 6031.4473 3645.1959 632.5515 -43.5851 2587.1541 0.0000 176341.5522 0.0000 193160.8068 0.0000 193160.8068 193160.8068 0.0000 LINE MINIMIZER BRACKET: DX 0.000331901 9.38719e-05 DU -22.1049 1.76176 DUDX -132838 -113.886 37685.6 LINE MINIMIZER REDUCING GRADIENT FROM 162973 TO 162.973 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 3961.1195 6048.4672 3647.8603 637.5191 -43.6331 2605.9994 0.0000 176280.3881 0.0000 193137.7204 0.0000 193137.7204 193137.7204 0.0000 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 3965.9188 6073.2789 3683.2166 645.8121 -43.6787 2627.7845 0.0000 176222.4381 0.0000 193174.7703 0.0000 193174.7703 193174.7703 0.0000 LINE MINIMIZER BRACKET: DX 0.000324886 0.000324886 DU -23.0864 37.0499 DUDX -162973 21216.4 207258 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 3961.2206 6046.1145 3645.8892 636.7788 -43.6277 2603.6874 0.0000 176287.2629 0.0000 193137.3256 0.0000 193137.3256 193137.3256 0.0000 LINE MINIMIZER BRACKET: DX 0.000287537 3.73493e-05 DU -23.4812 0.394798 DUDX -162973 -59.2804 21216.4 LINE MINIMIZER REDUCING GRADIENT FROM 156084 TO 156.084 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 3966.1981 6056.8128 3653.9265 642.4642 -43.6628 2616.0581 0.0000 176228.2290 0.0000 193120.0259 0.0000 193120.0259 193120.0259 0.0000 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 3980.3277 6073.7863 3701.0247 651.6708 -43.6957 2631.1546 0.0000 176172.4037 0.0000 193166.6721 0.0000 193166.6721 193166.6721 0.0000 LINE MINIMIZER BRACKET: DX 0.000316099 0.000316099 DU -17.2997 46.6462 DUDX -156084 46567.1 248239 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 3964.2490 6053.7999 3648.5801 640.8450 -43.6549 2612.9796 0.0000 176241.5361 0.0000 193118.3347 0.0000 193118.3347 193118.3347 0.0000 LINE MINIMIZER BRACKET: DX 0.000243441 7.26575e-05 DU -18.9909 1.69124 DUDX -156084 -28.4842 46567.1 LINE MINIMIZER REDUCING GRADIENT FROM 180592 TO 180.592 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 3980.1867 6062.2091 3655.6420 642.9620 -43.6981 2617.6987 0.0000 176185.0551 0.0000 193100.0556 0.0000 193100.0556 193100.0556 0.0000 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 4005.3770 6076.1021 3697.1520 648.0184 -43.7393 2625.3305 0.0000 176131.7009 0.0000 193139.9415 0.0000 193139.9415 193139.9415 0.0000 LINE MINIMIZER BRACKET: DX 0.000258469 0.000258469 DU -18.2791 39.8859 DUDX -180592 40601.7 268964 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 3976.5932 6060.2662 3651.8293 642.3571 -43.6903 2616.6241 0.0000 176195.1289 0.0000 193099.1086 0.0000 193099.1086 193099.1086 0.0000 LINE MINIMIZER BRACKET: DX 0.000211335 4.71348e-05 DU -19.2261 0.947002 DUDX -180592 -358.277 40601.7 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 3976.9388 6060.4522 3652.1591 642.4132 -43.6911 2616.7272 0.0000 176194.1167 0.0000 193099.1162 0.0000 193099.1162 193099.1162 0.0000 LINE MINIMIZER BRACKET: DX 0.000211335 4.71348e-06 DU -19.2261 0.00767443 DUDX -180592 -358.277 3727.19 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 3976.6276 6060.2847 3651.8618 642.3627 -43.6904 2616.6344 0.0000 176195.0281 0.0000 193099.1088 0.0000 193099.1088 193099.1088 0.0000 LINE MINIMIZER BRACKET: DX 0.000211335 4.71348e-07 DU -19.2261 0.000279047 DUDX -180592 -358.277 50.1462 LINE MINIMIZER REDUCING GRADIENT FROM 160210 TO 160.21 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 3989.1623 6067.9261 3659.6380 644.2028 -43.7268 2620.2539 0.0000 176141.9412 0.0000 193079.3974 0.0000 193079.3974 193079.3974 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 4009.2610 6080.0715 3698.2262 648.9367 -43.7612 2625.6867 0.0000 176091.8250 0.0000 193110.2460 0.0000 193110.2460 193110.2460 0.0000 LINE MINIMIZER BRACKET: DX 0.000277425 0.000277425 DU -19.7114 30.8485 DUDX -160210 19104.8 204205 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 3987.4775 6066.9034 3657.3739 643.8714 -43.7231 2619.7869 0.0000 176147.4293 0.0000 193079.1194 0.0000 193079.1194 193079.1194 0.0000 LINE MINIMIZER BRACKET: DX 0.000248031 2.93944e-05 DU -19.9894 0.278003 DUDX -160210 -181.092 19104.8 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 3987.6422 6067.0034 3657.5848 643.9030 -43.7235 2619.8327 0.0000 176146.8795 0.0000 193079.1222 0.0000 193079.1222 193079.1222 0.0000 LINE MINIMIZER BRACKET: DX 0.000248031 2.93944e-06 DU -19.9894 0.00276541 DUDX -160210 -181.092 1744.6 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 3987.4940 6066.9134 3657.3949 643.8745 -43.7231 2619.7915 0.0000 176147.3746 0.0000 193079.1197 0.0000 193079.1197 193079.1197 0.0000 LINE MINIMIZER BRACKET: DX 0.000248031 2.93944e-07 DU -19.9894 0.000257572 DUDX -160210 -181.092 11.4457 LINE MINIMIZER REDUCING GRADIENT FROM 172512 TO 172.512 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 3995.0017 6074.6222 3666.9097 646.0109 -43.7656 2628.5250 0.0000 176094.4403 0.0000 193061.7441 0.0000 193061.7441 193061.7441 0.0000 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 4010.1060 6086.7188 3707.7272 650.4249 -43.8054 2639.6541 0.0000 176044.3692 0.0000 193095.1949 0.0000 193095.1949 193095.1949 0.0000 LINE MINIMIZER BRACKET: DX 0.00024998 0.00024998 DU -17.3756 33.4507 DUDX -172512 32892.6 233692 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 3993.2856 6073.0904 3663.2334 645.5121 -43.7589 2626.9650 0.0000 176102.7529 0.0000 193061.0805 0.0000 193061.0805 193061.0805 0.0000 LINE MINIMIZER BRACKET: DX 0.000209831 4.01487e-05 DU -18.0392 0.663634 DUDX -172512 135.327 32892.6 LINE MINIMIZER REDUCING GRADIENT FROM 216909 TO 216.909 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 4000.8260 6086.4287 3664.5635 648.4602 -43.8122 2637.1830 0.0000 176048.8666 0.0000 193042.5158 0.0000 193042.5158 193042.5158 0.0000 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 4015.6932 6104.1931 3694.4894 653.8823 -43.8624 2649.6526 0.0000 175997.8637 0.0000 193071.9120 0.0000 193071.9120 193071.9120 0.0000 LINE MINIMIZER BRACKET: DX 0.000196128 0.000196128 DU -18.5647 29.3962 DUDX -216909 27591.7 271984 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 3999.6082 6084.7024 3662.9775 648.0022 -43.8064 2635.9199 0.0000 176054.8060 0.0000 193042.2099 0.0000 193042.2099 193042.2099 0.0000 LINE MINIMIZER BRACKET: DX 0.000173995 2.21334e-05 DU -18.8706 0.305872 DUDX -216909 -26.1752 27591.7 LINE MINIMIZER REDUCING GRADIENT FROM 167244 TO 167.244 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 4011.6711 6097.1082 3668.9531 649.8829 -43.8562 2640.6594 0.0000 175999.5471 0.0000 193023.9654 0.0000 193023.9654 193023.9654 0.0000 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 4028.9171 6114.1977 3705.8897 654.4148 -43.9024 2647.5084 0.0000 175947.0411 0.0000 193054.0664 0.0000 193054.0664 193054.0664 0.0000 LINE MINIMIZER BRACKET: DX 0.000254314 0.000254314 DU -18.2445 30.101 DUDX -167244 23473.4 213095 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 4009.9067 6095.3275 3666.5278 649.5071 -43.8503 2639.9636 0.0000 176006.2140 0.0000 193023.5964 0.0000 193023.5964 193023.5964 0.0000 LINE MINIMIZER BRACKET: DX 0.000222966 3.13487e-05 DU -18.6135 0.368974 DUDX -167244 36.2439 23473.4 LINE MINIMIZER REDUCING GRADIENT FROM 195485 TO 195.485 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 4018.8807 6109.6596 3670.0715 652.0456 -43.8774 2645.2670 0.0000 175950.1322 0.0000 193002.1792 0.0000 193002.1792 193002.1792 0.0000 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 4034.0391 6129.0985 3698.3675 656.9620 -43.9000 2653.3619 0.0000 175896.8108 0.0000 193024.7398 0.0000 193024.7398 193024.7398 0.0000 LINE MINIMIZER BRACKET: DX 0.000220165 0.000220165 DU -21.4173 22.5606 DUDX -195485 1816.22 203768 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 4017.7083 6107.9969 3668.6121 651.6851 -43.8749 2644.6128 0.0000 175955.6191 0.0000 193002.3595 0.0000 193002.3595 193002.3595 0.0000 LINE MINIMIZER BRACKET: DX 2.20165e-05 0.000220165 DU -0.18032 22.5606 DUDX -18144.7 1816.22 203768 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 4018.7607 6109.4910 3669.9144 652.0085 -43.8772 2645.2003 0.0000 175950.6804 0.0000 193002.1782 0.0000 193002.1782 193002.1782 0.0000 LINE MINIMIZER BRACKET: DX 1.98148e-05 2.20165e-06 DU -0.181299 0.000978652 DUDX -18144.7 -182.004 1816.22 LINE MINIMIZER REDUCING GRADIENT FROM 172060 TO 172.06 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 4015.3456 6126.0829 3677.6508 652.8600 -43.8815 2657.2213 0.0000 175895.4430 0.0000 192980.7221 0.0000 192980.7221 192980.7221 0.0000 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 4021.0861 6148.2619 3709.8370 656.0597 -43.8807 2671.4526 0.0000 175842.9990 0.0000 193005.8156 0.0000 193005.8156 193005.8156 0.0000 LINE MINIMIZER BRACKET: DX 0.000258538 0.000258538 DU -21.4561 25.0935 DUDX -172060 6582.72 188093 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 4015.2796 6124.1728 3675.7796 652.6693 -43.8813 2655.9232 0.0000 175900.8408 0.0000 192980.7840 0.0000 192980.7840 192980.7840 0.0000 LINE MINIMIZER BRACKET: DX 2.58538e-05 0.000258538 DU -0.0619186 25.0935 DUDX -11406.1 6582.72 188093 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 4015.3108 6125.3761 3676.9364 652.7874 -43.8815 2656.7429 0.0000 175897.4182 0.0000 192980.6904 0.0000 192980.6904 192980.6904 0.0000 LINE MINIMIZER BRACKET: DX 1.63754e-05 9.47841e-06 DU -0.0936648 0.0317463 DUDX -11406.1 -15.912 6582.72 LINE MINIMIZER REDUCING GRADIENT FROM 153420 TO 153.42 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 4009.4496 6144.0371 3691.3386 654.5043 -43.8853 2670.3284 0.0000 175842.5971 0.0000 192968.3698 0.0000 192968.3698 192968.3698 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 4014.3863 6168.2935 3751.4312 659.6748 -43.8836 2687.7138 0.0000 175790.7087 0.0000 193028.3246 0.0000 193028.3246 193028.3246 0.0000 LINE MINIMIZER BRACKET: DX 0.000306388 0.000306388 DU -12.3205 59.9548 DUDX -153420 75381.9 318242 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 4010.1836 6137.3366 3681.7995 653.5699 -43.8847 2665.4967 0.0000 175860.1551 0.0000 192964.6567 0.0000 192964.6567 192964.6567 0.0000 LINE MINIMIZER BRACKET: DX 0.000206486 9.99018e-05 DU -16.0336 3.71312 DUDX -153420 -808.317 75381.9 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 4010.0588 6137.9799 3682.5383 653.6469 -43.8848 2665.9621 0.0000 175858.3854 0.0000 192964.6865 0.0000 192964.6865 192964.6865 0.0000 LINE MINIMIZER BRACKET: DX 0.000206486 9.99018e-06 DU -16.0336 0.029816 DUDX -153420 -808.317 6742.44 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 4010.1698 6137.4049 3681.8760 653.5779 -43.8847 2665.5461 0.0000 175859.9671 0.0000 192964.6570 0.0000 192964.6570 192964.6570 0.0000 LINE MINIMIZER BRACKET: DX 0.000206486 1.06453e-06 DU -16.0336 0.000279715 DUDX -153420 -808.317 -4.46166 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 4010.1836 6137.3366 3681.7995 653.5699 -43.8847 2665.4967 0.0000 175860.1551 0.0000 192964.6567 0.0000 192964.6567 192964.6567 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 159647 TO 159.647 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 4011.5323 6157.6666 3700.6105 661.2107 -43.8867 2671.8918 0.0000 175803.8506 0.0000 192962.8758 0.0000 192962.8758 192962.8758 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 4021.7851 6182.9581 3795.4862 673.9140 -43.8823 2682.4873 0.0000 175750.8389 0.0000 193063.5872 0.0000 193063.5872 193063.5872 0.0000 LINE MINIMIZER BRACKET: DX 0.000316961 0.000316961 DU -1.78088 100.711 DUDX -159647 153763 479917 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 4009.7875 6147.2378 3682.3602 656.9010 -43.8866 2668.3080 0.0000 175830.6135 0.0000 192951.3214 0.0000 192951.3214 192951.3214 0.0000 LINE MINIMIZER BRACKET: DX 0.000164067 0.000152894 DU -13.3353 11.5544 DUDX -159647 -1524.09 153763 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 4009.8699 6148.2287 3683.3959 657.2790 -43.8866 2668.6238 0.0000 175827.9033 0.0000 192951.4142 0.0000 192951.4142 192951.4142 0.0000 LINE MINIMIZER BRACKET: DX 0.000164067 1.52894e-05 DU -13.3353 0.0927602 DUDX -159647 -1524.09 13675.4 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 4009.7949 6147.3367 3682.4564 656.9384 -43.8866 2668.3393 0.0000 175830.3411 0.0000 192951.3203 0.0000 192951.3203 192951.3203 0.0000 LINE MINIMIZER BRACKET: DX 1.53486e-06 1.37545e-05 DU -0.00112452 0.0938847 DUDX -1524.09 -2.40102 13675.4 LINE MINIMIZER REDUCING GRADIENT FROM 222118 TO 222.118 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 4015.7237 6159.7835 3685.3507 661.9046 -43.8776 2667.9915 0.0000 175771.3857 0.0000 192918.2621 0.0000 192918.2621 192918.2621 0.0000 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 4026.8486 6177.1610 3710.0554 669.1871 -43.8615 2671.0788 0.0000 175716.0305 0.0000 192926.4999 0.0000 192926.4999 192926.4999 0.0000 LINE MINIMIZER BRACKET: DX 0.00024052 0.00024052 DU -33.0582 8.23784 DUDX -222118 -52284.2 121689 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 4018.5235 6164.5115 3690.5191 663.8617 -43.8735 2668.5365 0.0000 175754.2708 0.0000 192916.3497 0.0000 192916.3497 192916.3497 0.0000 LINE MINIMIZER BRACKET: DX 7.26613e-05 0.000167859 DU -1.91239 10.1502 DUDX -52284.2 -273.407 121689 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 4019.2382 6165.6678 3691.9959 664.3439 -43.8724 2668.7084 0.0000 175750.3649 0.0000 192916.4467 0.0000 192916.4467 192916.4467 0.0000 LINE MINIMIZER BRACKET: DX 7.26613e-05 1.67859e-05 DU -1.91239 0.0969922 DUDX -52284.2 -273.407 11799.1 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 4018.5938 6164.6260 3690.6620 663.9095 -43.8733 2668.5529 0.0000 175753.8799 0.0000 192916.3508 0.0000 192916.3508 192916.3508 0.0000 LINE MINIMIZER BRACKET: DX 7.26613e-05 1.67859e-06 DU -1.91239 0.00109878 DUDX -52284.2 -273.407 932.77 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 4018.5339 6164.5284 3690.5401 663.8688 -43.8734 2668.5389 0.0000 175754.2132 0.0000 192916.3497 0.0000 192916.3497 192916.3497 0.0000 LINE MINIMIZER BRACKET: DX 7.26613e-05 2.47274e-07 DU -1.91239 2.07563e-06 DUDX -52284.2 -273.407 -95.7318 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 4018.5235 6164.5115 3690.5191 663.8617 -43.8735 2668.5365 0.0000 175754.2708 0.0000 192916.3497 0.0000 192916.3497 192916.3497 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 331793 TO 331.793 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 4035.2209 6128.2611 4216.7395 677.0483 -43.8463 2703.6440 0.0000 175740.8076 0.0000 193457.8750 0.0000 193457.8750 193457.8750 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000829685 DU 0 541.525 DUDX -331793 -331793 1.56573e+06 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 4013.6997 6156.2288 3686.0158 659.3598 -43.8689 2671.3850 0.0000 175751.3543 0.0000 192894.1746 0.0000 192894.1746 192894.1746 0.0000 LINE MINIMIZER BRACKET: DX 0.000139812 0.000689874 DU -22.1751 563.7 DUDX -331793 13696.9 1.56573e+06 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 4014.0437 6157.0197 3684.6641 659.6847 -43.8693 2671.0457 0.0000 175751.6345 0.0000 192894.2231 0.0000 192894.2231 192894.2231 0.0000 LINE MINIMIZER BRACKET: DX 1.39812e-05 0.000689874 DU -0.0484647 563.7 DUDX -20591.2 13696.9 1.56573e+06 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 4013.8333 6156.5434 3685.4288 659.4861 -43.8691 2671.2482 0.0000 175751.4659 0.0000 192894.1365 0.0000 192894.1365 192894.1365 0.0000 LINE MINIMIZER BRACKET: DX 8.40245e-06 5.57871e-06 DU -0.0865382 0.0380734 DUDX -20591.2 23.7364 13696.9 LINE MINIMIZER REDUCING GRADIENT FROM 162564 TO 162.564 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 4060.7579 6124.6097 4022.6650 659.7123 -43.9134 2699.4796 0.0000 175740.3219 0.0000 193263.6330 0.0000 193263.6330 193263.6330 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104887 DU 0 369.497 DUDX -162564 -162564 802632 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 4010.2127 6148.1099 3689.3481 655.8913 -43.8759 2673.0590 0.0000 175749.0943 0.0000 192881.8394 0.0000 192881.8394 192881.8394 0.0000 LINE MINIMIZER BRACKET: DX 0.000165592 0.000883277 DU -12.2971 381.794 DUDX -162564 13003.6 802632 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 4010.3880 6148.8985 3688.0139 656.1855 -43.8752 2672.8350 0.0000 175749.3211 0.0000 192881.7668 0.0000 192881.7668 192881.7668 0.0000 LINE MINIMIZER BRACKET: DX 0.000149033 1.65592e-05 DU -12.3697 0.0725535 DUDX -162564 -4270.17 13003.6 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 4010.3409 6148.7028 3688.3240 656.1116 -43.8754 2672.8893 0.0000 175749.2647 0.0000 192881.7580 0.0000 192881.7580 192881.7580 0.0000 LINE MINIMIZER BRACKET: DX 4.08654e-06 1.24727e-05 DU -0.00887883 0.0814324 DUDX -4270.17 -1.24087 13003.6 LINE MINIMIZER REDUCING GRADIENT FROM 142600 TO 142.6 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 4061.7818 6138.7295 3796.6973 665.8756 -43.9480 2663.9584 0.0000 175742.4818 0.0000 193025.5764 0.0000 193025.5764 193025.5764 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000936587 DU 0 143.818 DUDX -142600 -142600 431666 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 4011.3782 6141.9649 3684.1298 656.2603 -43.8928 2669.6396 0.0000 175746.8907 0.0000 192866.3706 0.0000 192866.3706 192866.3706 0.0000 LINE MINIMIZER BRACKET: DX 0.000225484 0.000711102 DU -15.3873 159.206 DUDX -142600 5136.97 431666 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 4010.9511 6142.5165 3683.6221 656.1796 -43.8911 2669.9330 0.0000 175747.1069 0.0000 192866.4181 0.0000 192866.4181 192866.4181 0.0000 LINE MINIMIZER BRACKET: DX 2.25484e-05 0.000711102 DU -0.0474451 159.206 DUDX -9369.44 5136.97 431666 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 4011.2185 6142.1575 3683.9266 656.2300 -43.8922 2669.7429 0.0000 175746.9667 0.0000 192866.3500 0.0000 192866.3500 192866.3500 0.0000 LINE MINIMIZER BRACKET: DX 1.45503e-05 7.99812e-06 DU -0.0681234 0.0206783 DUDX -9369.44 -3.38158 5136.97 LINE MINIMIZER REDUCING GRADIENT FROM 165482 TO 165.482 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 4053.5699 6130.1914 3749.7271 659.1388 -43.9256 2638.6069 0.0000 175743.1223 0.0000 192930.4308 0.0000 192930.4308 192930.4308 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000661614 DU 0 64.0809 DUDX -165482 -165482 343844 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 4018.0058 6134.9424 3681.3641 655.5763 -43.9030 2658.7312 0.0000 175744.9970 0.0000 192849.7138 0.0000 192849.7138 192849.7138 0.0000 LINE MINIMIZER BRACKET: DX 0.000208673 0.000452942 DU -16.6362 80.7171 DUDX -165482 4812.03 343844 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 4017.0546 6135.5229 3680.5922 655.5744 -43.9019 2659.7824 0.0000 175745.1627 0.0000 192849.7873 0.0000 192849.7873 192849.7873 0.0000 LINE MINIMIZER BRACKET: DX 2.08673e-05 0.000452942 DU -0.0735095 80.7171 DUDX -11873 4812.03 343844 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 4017.7250 6135.1068 3681.1183 655.5742 -43.9027 2659.0335 0.0000 175745.0441 0.0000 192849.6993 0.0000 192849.6993 192849.6993 0.0000 LINE MINIMIZER BRACKET: DX 1.48435e-05 6.02382e-06 DU -0.0879869 0.0144774 DUDX -11873 4.08559 4812.03 LINE MINIMIZER REDUCING GRADIENT FROM 181090 TO 181.09 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 4035.6592 6128.1581 3702.5978 653.4616 -43.8944 2631.5225 0.0000 175741.6070 0.0000 192849.1118 0.0000 192849.1118 192849.1118 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 4079.7719 6145.4265 3823.8184 661.7790 -43.8842 2615.3464 0.0000 175744.0224 0.0000 193026.2805 0.0000 193026.2805 193026.2805 0.0000 LINE MINIMIZER BRACKET: DX 0.000505411 0.000505411 DU -0.58753 177.169 DUDX -181090 177023 521252 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 4023.4828 6128.5940 3679.0589 653.1869 -43.8987 2643.7456 0.0000 175742.6005 0.0000 192826.7701 0.0000 192826.7701 192826.7701 0.0000 LINE MINIMIZER BRACKET: DX 0.000254354 0.000251057 DU -22.9292 22.3417 DUDX -181090 449.916 177023 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 4022.6089 6128.9706 3678.0813 653.3044 -43.8991 2645.1417 0.0000 175742.7801 0.0000 192826.9880 0.0000 192826.9880 192826.9880 0.0000 LINE MINIMIZER BRACKET: DX 2.54354e-05 0.000251057 DU -0.21795 22.3417 DUDX -17603.2 449.916 177023 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 4023.3925 6128.6290 3678.9494 653.1975 -43.8988 2643.8839 0.0000 175742.6176 0.0000 192826.7710 0.0000 192826.7710 192826.7710 0.0000 LINE MINIMIZER BRACKET: DX 2.54354e-06 0.000251057 DU -0.000925076 22.3417 DUDX -1354.17 449.916 177023 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 4023.4578 6128.6036 3679.0284 653.1898 -43.8987 2643.7838 0.0000 175742.6050 0.0000 192826.7697 0.0000 192826.7697 192826.7697 0.0000 LINE MINIMIZER BRACKET: DX 1.84027e-06 7.0327e-07 DU -0.00133977 0.000414693 DUDX -1354.17 -48.8756 449.916 LINE MINIMIZER REDUCING GRADIENT FROM 147214 TO 147.214 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 4018.9715 6119.2411 3691.7160 654.7031 -43.8488 2637.3054 0.0000 175737.8952 0.0000 192815.9836 0.0000 192815.9836 192815.9836 0.0000 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 4036.5855 6126.7631 3784.6383 664.0703 -43.7966 2635.9909 0.0000 175738.3924 0.0000 192942.6437 0.0000 192942.6437 192942.6437 0.0000 LINE MINIMIZER BRACKET: DX 0.00053408 0.00053408 DU -10.786 126.66 DUDX -147214 107890 366439 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 4018.1827 6121.1176 3676.7188 653.1086 -43.8701 2639.3939 0.0000 175739.2508 0.0000 192803.9022 0.0000 192803.9022 192803.9022 0.0000 LINE MINIMIZER BRACKET: DX 0.000309145 0.000224935 DU -22.8674 12.0814 DUDX -147214 -318.086 107890 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 4018.0859 6120.7949 3677.5807 653.2052 -43.8680 2639.1435 0.0000 175739.0744 0.0000 192804.0168 0.0000 192804.0168 192804.0168 0.0000 LINE MINIMIZER BRACKET: DX 0.000309145 2.24935e-05 DU -22.8674 0.114536 DUDX -147214 -318.086 10460.8 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 4018.1712 6121.0840 3676.7986 653.1176 -43.8699 2639.3684 0.0000 175739.2327 0.0000 192803.9028 0.0000 192803.9028 192803.9028 0.0000 LINE MINIMIZER BRACKET: DX 0.000309145 2.24935e-06 DU -22.8674 0.000536484 DUDX -147214 -318.086 759.311 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 4018.1794 6121.1080 3676.7415 653.1111 -43.8700 2639.3866 0.0000 175739.2459 0.0000 192803.9024 0.0000 192803.9024 192803.9024 0.0000 LINE MINIMIZER BRACKET: DX 0.000309145 6.4274e-07 DU -22.8674 0.000190952 DUDX -147214 -318.086 -10.2384 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: 21.683, 0.0216452/step Wall: 21.8117, 0.0217738/step, 0.00604828 hours remaining, 82.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 4018.1827 6121.1176 3676.7188 653.1086 -43.8701 2639.3939 0.0000 175739.2508 0.0000 192803.9022 0.0000 192803.9022 192803.9022 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER REDUCING GRADIENT FROM 195263 TO 195.263 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 0.001 seconds, 82.395 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.000 seconds, 82.395 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 4013.7007 6110.3629 3713.8477 648.1190 -43.8362 2642.0487 0.0000 175734.0182 0.0000 192818.2610 0.0000 192818.2610 192818.2610 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000372579 DU 0 14.3587 DUDX -195263 -195263 264695 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 4013.5054 6115.2046 3677.8643 650.1014 -43.8563 2639.7150 0.0000 175736.4746 0.0000 192789.0091 0.0000 192789.0091 192789.0091 0.0000 LINE MINIMIZER BRACKET: DX 0.000155583 0.000216997 DU -14.8931 29.2518 DUDX -195263 2263.64 264695 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 4013.7928 6115.7050 3676.7967 650.3416 -43.8577 2639.6319 0.0000 175736.7139 0.0000 192789.1242 0.0000 192789.1242 192789.1242 0.0000 LINE MINIMIZER BRACKET: DX 1.55583e-05 0.000216997 DU -0.11504 29.2518 DUDX -17118.1 2263.64 264695 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 4013.5370 6115.2622 3677.7284 650.1289 -43.8564 2639.7047 0.0000 175736.5018 0.0000 192789.0066 0.0000 192789.0066 192789.0066 0.0000 LINE MINIMIZER BRACKET: DX 1.37349e-05 1.82332e-06 DU -0.117554 0.00251459 DUDX -17118.1 -4.25066 2263.64 LINE MINIMIZER REDUCING GRADIENT FROM 205542 TO 205.542 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 4004.3427 6114.1862 3685.2287 644.9024 -43.8415 2640.7784 0.0000 175730.7559 0.0000 192776.3528 0.0000 192776.3528 192776.3528 0.0000 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 4013.6162 6124.1270 3757.7136 645.6564 -43.8240 2646.6460 0.0000 175729.3180 0.0000 192873.2532 0.0000 192873.2532 192873.2532 0.0000 LINE MINIMIZER BRACKET: DX 0.000333936 0.000333936 DU -12.6538 96.9004 DUDX -205542 128160 449690 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 4005.7219 6113.3006 3674.4205 646.1998 -43.8476 2639.7932 0.0000 175732.4540 0.0000 192768.0425 0.0000 192768.0425 192768.0425 0.0000 LINE MINIMIZER BRACKET: DX 0.00020507 0.000128866 DU -20.9641 8.31038 DUDX -205542 520.473 128160 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 4006.1935 6113.3106 3673.6099 646.4892 -43.8485 2639.7025 0.0000 175732.7845 0.0000 192768.2417 0.0000 192768.2417 192768.2417 0.0000 LINE MINIMIZER BRACKET: DX 2.0507e-05 0.000128866 DU -0.199205 8.31038 DUDX -19936.5 520.473 128160 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 4005.7659 6113.2998 3674.3281 646.2277 -43.8477 2639.7834 0.0000 175732.4862 0.0000 192768.0433 0.0000 192768.0433 192768.0433 0.0000 LINE MINIMIZER BRACKET: DX 2.0507e-06 0.000128866 DU -0.000868774 8.31038 DUDX -1523.84 520.473 128160 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 4005.7340 6113.3003 3674.3948 646.2074 -43.8476 2639.7905 0.0000 175732.4632 0.0000 192768.0426 0.0000 192768.0426 192768.0426 0.0000 LINE MINIMIZER BRACKET: DX 5.65251e-07 0.000128866 DU -0.000100479 8.31038 DUDX -42.9901 520.473 128160 LINE MINIMIZER REDUCING GRADIENT FROM 149606 TO 149.606 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 3998.8278 6114.4314 3676.8629 646.8060 -43.8188 2626.6148 0.0000 175731.8109 0.0000 192751.5351 0.0000 192751.5351 192751.5351 0.0000 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 4009.3130 6125.6002 3734.8608 653.2299 -43.7878 2617.6091 0.0000 175735.0960 0.0000 192831.9213 0.0000 192831.9213 192831.9213 0.0000 LINE MINIMIZER BRACKET: DX 0.000438787 0.000438787 DU -16.5075 80.3862 DUDX -149606 73707.4 291538 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 3999.2009 6112.9490 3669.7811 645.9565 -43.8286 2630.5105 0.0000 175731.5890 0.0000 192746.1583 0.0000 192746.1583 192746.1583 0.0000 LINE MINIMIZER BRACKET: DX 0.000293532 0.000145255 DU -21.8843 5.37681 DUDX -149606 230.33 73707.4 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 3999.5068 6112.7827 3669.0984 645.8629 -43.8306 2631.3534 0.0000 175731.5965 0.0000 192746.3701 0.0000 192746.3701 192746.3701 0.0000 LINE MINIMIZER BRACKET: DX 2.93532e-05 0.000145255 DU -0.211848 5.37681 DUDX -14682.1 230.33 73707.4 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 3999.2280 6112.9304 3669.7014 645.9459 -43.8288 2630.5939 0.0000 175731.5889 0.0000 192746.1597 0.0000 192746.1597 192746.1597 0.0000 LINE MINIMIZER BRACKET: DX 2.93532e-06 0.000145255 DU -0.00147293 5.37681 DUDX -1260.07 230.33 73707.4 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 3999.2051 6112.9460 3669.7684 645.9548 -43.8286 2630.5236 0.0000 175731.5886 0.0000 192746.1579 0.0000 192746.1579 192746.1579 0.0000 LINE MINIMIZER BRACKET: DX 2.47359e-06 4.61734e-07 DU -0.00187226 0.000399332 DUDX -1260.07 -4.09886 230.33 LINE MINIMIZER REDUCING GRADIENT FROM 158498 TO 158.498 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 3992.1678 6105.8046 3684.9210 640.7066 -43.7782 2623.3982 0.0000 175733.4973 0.0000 192736.7173 0.0000 192736.7173 192736.7173 0.0000 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 4003.4232 6108.7587 3766.2955 640.3339 -43.7261 2621.2200 0.0000 175739.4380 0.0000 192835.7433 0.0000 192835.7433 192835.7433 0.0000 LINE MINIMIZER BRACKET: DX 0.000409654 0.000409654 DU -9.44054 99.026 DUDX -158498 110930 370649 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 3992.8709 6107.5425 3670.3895 642.2787 -43.7993 2625.7473 0.0000 175732.2207 0.0000 192727.2502 0.0000 192727.2502 192727.2502 0.0000 LINE MINIMIZER BRACKET: DX 0.00024006 0.000169595 DU -18.9077 9.46716 DUDX -158498 451.919 110930 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 3993.2228 6107.9278 3669.2668 642.5694 -43.8023 2626.1483 0.0000 175732.0955 0.0000 192727.4284 0.0000 192727.4284 192727.4284 0.0000 LINE MINIMIZER BRACKET: DX 2.4006e-05 0.000169595 DU -0.178237 9.46716 DUDX -15308.8 451.919 110930 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 3992.9033 6107.5794 3670.2667 642.3070 -43.7996 2625.7866 0.0000 175732.2074 0.0000 192727.2508 0.0000 192727.2508 192727.2508 0.0000 LINE MINIMIZER BRACKET: DX 2.4006e-06 0.000169595 DU -0.000636953 9.46716 DUDX -1122.84 451.919 110930 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 3992.8810 6107.5541 3670.3505 642.2876 -43.7994 2625.7596 0.0000 175732.2164 0.0000 192727.2499 0.0000 192727.2499 192727.2499 0.0000 LINE MINIMIZER BRACKET: DX 1.64432e-06 7.56273e-07 DU -0.000889824 0.000252871 DUDX -1122.84 -44.1527 451.919 LINE MINIMIZER REDUCING GRADIENT FROM 211508 TO 211.508 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 3984.0673 6102.4691 3684.4822 635.6295 -43.7413 2626.5760 0.0000 175732.2872 0.0000 192721.7700 0.0000 192721.7700 192721.7700 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 3992.3244 6108.5338 3778.9670 635.3734 -43.6812 2630.3089 0.0000 175736.6454 0.0000 192838.4718 0.0000 192838.4718 192838.4718 0.0000 LINE MINIMIZER BRACKET: DX 0.000310566 0.000310566 DU -5.47987 116.702 DUDX -211508 178115 572783 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 3985.9646 6103.3981 3668.2302 637.8687 -43.7680 2625.8410 0.0000 175731.7228 0.0000 192709.2574 0.0000 192709.2574 192709.2574 0.0000 LINE MINIMIZER BRACKET: DX 0.000169279 0.000141286 DU -17.9925 12.5127 DUDX -211508 -608.41 178115 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 3985.6162 6103.2013 3669.1104 637.5853 -43.7654 2625.8873 0.0000 175731.7384 0.0000 192709.3735 0.0000 192709.3735 192709.3735 0.0000 LINE MINIMIZER BRACKET: DX 0.000169279 1.41286e-05 DU -17.9925 0.116147 DUDX -211508 -608.41 17152.7 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 3985.9282 6103.3774 3668.3108 637.8398 -43.7677 2625.8454 0.0000 175731.7234 0.0000 192709.2572 0.0000 192709.2572 192709.2572 0.0000 LINE MINIMIZER BRACKET: DX 1.41286e-06 1.27158e-05 DU -0.000181509 0.116329 DUDX -608.41 1166.35 17152.7 LINE MINIMIZER REDUCING GRADIENT FROM 151614 TO 151.614 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 3974.5248 6085.5130 3682.3099 633.6797 -43.6811 2634.5298 0.0000 175727.7442 0.0000 192694.6203 0.0000 192694.6203 192694.6203 0.0000 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 3980.9859 6079.7383 3755.7216 635.7923 -43.5926 2649.8497 0.0000 175728.3018 0.0000 192786.7968 0.0000 192786.7968 192786.7968 0.0000 LINE MINIMIZER BRACKET: DX 0.000447977 0.000447977 DU -14.6369 92.1765 DUDX -151614 86475.7 324973 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 3976.6218 6090.5975 3670.3473 634.4623 -43.7128 2630.6160 0.0000 175728.6648 0.0000 192687.5968 0.0000 192687.5968 192687.5968 0.0000 LINE MINIMIZER BRACKET: DX 0.000285411 0.000162566 DU -21.6604 7.02347 DUDX -151614 -60.3057 86475.7 LINE MINIMIZER REDUCING GRADIENT FROM 163015 TO 163.015 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 3975.9591 6073.0756 3688.9205 636.9614 -43.6299 2633.3841 0.0000 175722.6826 0.0000 192687.3533 0.0000 192687.3533 192687.3533 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 3996.2705 6067.8043 3792.2992 646.3522 -43.5453 2641.1497 0.0000 175721.5572 0.0000 192821.8878 0.0000 192821.8878 192821.8878 0.0000 LINE MINIMIZER BRACKET: DX 0.000432522 0.000432522 DU -0.243547 134.535 DUDX -163015 158778 459777 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 3973.7095 6080.2880 3668.4579 634.8339 -43.6714 2631.3850 0.0000 175725.0623 0.0000 192670.0651 0.0000 192670.0651 192670.0651 0.0000 LINE MINIMIZER BRACKET: DX 0.000217025 0.000215497 DU -17.5317 17.2882 DUDX -163015 782.065 158778 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 3973.7681 6081.1818 3667.6130 634.7161 -43.6756 2631.2520 0.0000 175725.3692 0.0000 192670.2246 0.0000 192670.2246 192670.2246 0.0000 LINE MINIMIZER BRACKET: DX 2.17025e-05 0.000215497 DU -0.159484 17.2882 DUDX -15409.4 782.065 158778 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 3973.7131 6080.3760 3668.3632 634.8213 -43.6719 2631.3711 0.0000 175725.0919 0.0000 192670.0647 0.0000 192670.0647 192670.0647 0.0000 LINE MINIMIZER BRACKET: DX 1.95323e-05 2.17025e-06 DU -0.159931 0.000447036 DUDX -15409.4 -835.013 782.065 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 3973.7116 6080.3407 3668.4009 634.8264 -43.6717 2631.3767 0.0000 175725.0808 0.0000 192670.0652 0.0000 192670.0652 192670.0652 0.0000 LINE MINIMIZER BRACKET: DX 1.95323e-05 8.7041e-07 DU -0.159931 0.000528075 DUDX -15409.4 -835.013 -186.406 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 3973.7131 6080.3760 3668.3632 634.8213 -43.6719 2631.3711 0.0000 175725.0919 0.0000 192670.0647 0.0000 192670.0647 192670.0647 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 180080 TO 180.08 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 3982.6810 6068.7547 3682.3356 637.8303 -43.6415 2621.8065 0.0000 175716.9974 0.0000 192666.7641 0.0000 192666.7641 192666.7641 0.0000 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 4010.7390 6067.4476 3774.6796 647.3878 -43.6088 2615.8374 0.0000 175713.2579 0.0000 192785.7405 0.0000 192785.7405 192785.7405 0.0000 LINE MINIMIZER BRACKET: DX 0.000367735 0.000367735 DU -3.3006 118.976 DUDX -180080 160150 483478 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 3976.0816 6072.9783 3665.5728 635.5662 -43.6562 2625.8846 0.0000 175720.2970 0.0000 192652.7242 0.0000 192652.7242 192652.7242 0.0000 LINE MINIMIZER BRACKET: DX 0.000193625 0.00017411 DU -17.3405 14.0399 DUDX -180080 558.274 160150 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 3975.6099 6073.5902 3664.8263 635.4070 -43.6578 2626.3881 0.0000 175720.7231 0.0000 192652.8868 0.0000 192652.8868 192652.8868 0.0000 LINE MINIMIZER BRACKET: DX 1.93625e-05 0.00017411 DU -0.162541 14.0399 DUDX -17385.9 558.274 160150 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 3976.0321 6073.0382 3665.4880 635.5495 -43.6564 2625.9345 0.0000 175720.3383 0.0000 192652.7241 0.0000 192652.7241 192652.7241 0.0000 LINE MINIMIZER BRACKET: DX 1.74263e-05 1.93625e-06 DU -0.162665 0.000124145 DUDX -17385.9 -1234.64 558.274 LINE MINIMIZER REDUCING GRADIENT FROM 154156 TO 154.156 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 3985.3001 6061.7301 3679.9949 633.3510 -43.6411 2616.1594 0.0000 175708.4677 0.0000 192641.3620 0.0000 192641.3620 192641.3620 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 4012.9234 6060.3137 3751.6622 635.9763 -43.6238 2612.1016 0.0000 175700.6051 0.0000 192729.9585 0.0000 192729.9585 192729.9585 0.0000 LINE MINIMIZER BRACKET: DX 0.000403086 0.000403086 DU -11.3621 88.5965 DUDX -154156 96911 341420 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 3979.5498 6064.9416 3667.4228 633.6238 -43.6473 2619.2682 0.0000 175712.6014 0.0000 192633.7604 0.0000 192633.7604 192633.7604 0.0000 LINE MINIMIZER BRACKET: DX 0.000246956 0.00015613 DU -18.9637 7.60161 DUDX -154156 307.541 96911 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 3978.8912 6065.5852 3666.2327 633.7338 -43.6482 2619.8384 0.0000 175713.3090 0.0000 192633.9420 0.0000 192633.9420 192633.9420 0.0000 LINE MINIMIZER BRACKET: DX 2.46956e-05 0.00015613 DU -0.18161 7.60161 DUDX -15056 307.541 96911 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 3979.4809 6065.0043 3667.2939 633.6340 -43.6474 2619.3243 0.0000 175712.6712 0.0000 192633.7612 0.0000 192633.7612 192633.7612 0.0000 LINE MINIMIZER BRACKET: DX 2.46956e-06 0.00015613 DU -0.000801178 7.60161 DUDX -1227.79 307.541 96911 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 3979.5330 6064.9569 3667.3912 633.6263 -43.6473 2619.2818 0.0000 175712.6186 0.0000 192633.7605 0.0000 192633.7605 192633.7605 0.0000 LINE MINIMIZER BRACKET: DX 6.00897e-07 0.00015613 DU -7.70339e-05 7.60161 DUDX -66.018 307.541 96911 LINE MINIMIZER REDUCING GRADIENT FROM 167250 TO 167.25 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 3986.4386 6058.7406 3684.3255 629.1960 -43.6236 2616.7635 0.0000 175693.6222 0.0000 192625.4628 0.0000 192625.4628 192625.4628 0.0000 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 4007.6572 6060.6390 3767.5466 629.7778 -43.5978 2616.8958 0.0000 175678.4545 0.0000 192717.3731 0.0000 192717.3731 192717.3731 0.0000 LINE MINIMIZER BRACKET: DX 0.000351856 0.000351856 DU -8.29763 91.9102 DUDX -167250 119632 401436 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 3981.8303 6060.3540 3669.0761 630.4340 -43.6337 2617.4921 0.0000 175701.1002 0.0000 192616.6530 0.0000 192616.6530 192616.6530 0.0000 LINE MINIMIZER BRACKET: DX 0.000204897 0.000146959 DU -17.1075 8.80987 DUDX -167250 167.842 119632 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 3981.3848 6060.6910 3667.8778 630.6764 -43.6351 2617.6305 0.0000 175702.1954 0.0000 192616.8208 0.0000 192616.8208 192616.8208 0.0000 LINE MINIMIZER BRACKET: DX 2.04897e-05 0.000146959 DU -0.167794 8.80987 DUDX -16536.1 167.842 119632 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 3981.7836 6060.3864 3668.9460 630.4575 -43.6339 2617.5056 0.0000 175701.2096 0.0000 192616.6548 0.0000 192616.6548 192616.6548 0.0000 LINE MINIMIZER BRACKET: DX 2.04897e-06 0.000146959 DU -0.00178251 8.80987 DUDX -1501.94 167.842 119632 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 3981.8256 6060.3572 3669.0630 630.4363 -43.6338 2617.4935 0.0000 175701.1118 0.0000 192616.6536 0.0000 192616.6536 192616.6536 0.0000 LINE MINIMIZER BRACKET: DX 2.04897e-07 0.000146959 DU -0.000675864 8.80987 DUDX 0.871941 167.842 119632 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 3981.8303 6060.3540 3669.0761 630.4340 -43.6337 2617.4921 0.0000 175701.1002 0.0000 192616.6530 0.0000 192616.6530 192616.6530 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 168514 TO 168.514 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 3989.0828 6051.6572 3683.5470 628.1869 -43.6243 2619.4206 0.0000 175676.5362 0.0000 192604.8064 0.0000 192604.8064 192604.8064 0.0000 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 4010.8172 6051.7514 3753.3518 630.2592 -43.6123 2624.9377 0.0000 175655.7677 0.0000 192683.2728 0.0000 192683.2728 192683.2728 0.0000 LINE MINIMIZER BRACKET: DX 0.000336262 0.000336262 DU -11.8466 78.4664 DUDX -168514 98747.7 368014 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 3984.7306 6053.8394 3671.7975 628.5147 -43.6281 2618.2904 0.0000 175685.1575 0.0000 192598.7020 0.0000 192598.7020 192598.7020 0.0000 LINE MINIMIZER BRACKET: DX 0.000212342 0.00012392 DU -17.9509 6.10435 DUDX -168514 -185.63 98747.7 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 3985.0775 6053.5675 3672.6342 628.4556 -43.6277 2618.3814 0.0000 175684.2728 0.0000 192598.7613 0.0000 192598.7613 192598.7613 0.0000 LINE MINIMIZER BRACKET: DX 0.000212342 1.2392e-05 DU -17.9509 0.0592457 DUDX -168514 -185.63 9693.17 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 3984.7644 6053.8117 3671.8778 628.5086 -43.6281 2618.2993 0.0000 175685.0694 0.0000 192598.7031 0.0000 192598.7031 192598.7031 0.0000 LINE MINIMIZER BRACKET: DX 0.000212342 1.2392e-06 DU -17.9509 0.00106792 DUDX -168514 -185.63 802.08 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 3984.7339 6053.8367 3671.8055 628.5141 -43.6281 2618.2913 0.0000 175685.1490 0.0000 192598.7024 0.0000 192598.7024 192598.7024 0.0000 LINE MINIMIZER BRACKET: DX 0.000212342 1.2392e-07 DU -17.9509 0.000313953 DUDX -168514 -185.63 -86.8568 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 3984.7306 6053.8394 3671.7975 628.5147 -43.6281 2618.2904 0.0000 175685.1575 0.0000 192598.7020 0.0000 192598.7020 192598.7020 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 168373 TO 168.373 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 3992.9430 6046.9668 3676.9989 632.9536 -43.6092 2621.8884 0.0000 175658.3834 0.0000 192586.5249 0.0000 192586.5249 192586.5249 0.0000 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 4014.6136 6047.8248 3734.7412 641.7723 -43.5877 2629.3901 0.0000 175635.4847 0.0000 192660.2389 0.0000 192660.2389 192660.2389 0.0000 LINE MINIMIZER BRACKET: DX 0.000329777 0.000329777 DU -12.1772 73.714 DUDX -168373 94039.4 351990 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 3988.4592 6048.5489 3668.9915 630.8519 -43.6163 2620.1464 0.0000 175667.5604 0.0000 192580.9420 0.0000 192580.9420 192580.9420 0.0000 LINE MINIMIZER BRACKET: DX 0.000211379 0.000118398 DU -17.76 5.58284 DUDX -168373 181.47 94039.4 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 3987.8402 6048.9359 3668.2817 630.5363 -43.6175 2619.8884 0.0000 175669.2513 0.0000 192581.1163 0.0000 192581.1163 192581.1163 0.0000 LINE MINIMIZER BRACKET: DX 2.11379e-05 0.000118398 DU -0.174336 5.58284 DUDX -16628.3 181.47 94039.4 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 3988.3949 6048.5862 3668.9106 630.8195 -43.6164 2620.1199 0.0000 175667.7290 0.0000 192580.9437 0.0000 192580.9437 192580.9437 0.0000 LINE MINIMIZER BRACKET: DX 2.11379e-06 0.000118398 DU -0.00166406 5.58284 DUDX -1498.79 181.47 94039.4 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 3988.4528 6048.5526 3668.9833 630.8486 -43.6163 2620.1437 0.0000 175667.5776 0.0000 192580.9423 0.0000 192580.9423 192580.9423 0.0000 LINE MINIMIZER BRACKET: DX 2.11379e-07 0.000118398 DU -0.000308999 5.58284 DUDX 13.4422 181.47 94039.4 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 3988.4592 6048.5489 3668.9915 630.8519 -43.6163 2620.1464 0.0000 175667.5604 0.0000 192580.9420 0.0000 192580.9420 192580.9420 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 154690 TO 154.69 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 3994.3193 6050.8801 3679.0890 634.1767 -43.5686 2618.0381 0.0000 175640.0684 0.0000 192573.0030 0.0000 192573.0030 192573.0030 0.0000 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 4013.0276 6061.0964 3750.4858 642.2035 -43.5179 2618.3654 0.0000 175616.7618 0.0000 192658.4227 0.0000 192658.4227 192658.4227 0.0000 LINE MINIMIZER BRACKET: DX 0.000356465 0.000356465 DU -7.93904 85.4197 DUDX -154690 109677 368004 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 3990.3380 6048.9584 3667.3140 632.2176 -43.5888 2618.6204 0.0000 175650.9953 0.0000 192564.8548 0.0000 192564.8548 192564.8548 0.0000 LINE MINIMIZER BRACKET: DX 0.000208316 0.000148148 DU -16.0872 8.14819 DUDX -154690 182.78 109677 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 3989.9549 6048.7970 3666.5192 632.0077 -43.5916 2618.7359 0.0000 175652.5895 0.0000 192565.0126 0.0000 192565.0126 192565.0126 0.0000 LINE MINIMIZER BRACKET: DX 2.08316e-05 0.000148148 DU -0.157794 8.14819 DUDX -15278.2 182.78 109677 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 3990.2977 6048.9410 3667.2250 632.1958 -43.5891 2618.6316 0.0000 175651.1546 0.0000 192564.8566 0.0000 192564.8566 192564.8566 0.0000 LINE MINIMIZER BRACKET: DX 2.08316e-06 0.000148148 DU -0.00178027 8.14819 DUDX -1362.84 182.78 109677 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 3990.3339 6048.9566 3667.3050 632.2154 -43.5888 2618.6215 0.0000 175651.0117 0.0000 192564.8553 0.0000 192564.8553 192564.8553 0.0000 LINE MINIMIZER BRACKET: DX 2.08316e-07 0.000148148 DU -0.000513029 8.14819 DUDX 28.2279 182.78 109677 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 3990.3380 6048.9584 3667.3140 632.2176 -43.5888 2618.6204 0.0000 175650.9953 0.0000 192564.8548 0.0000 192564.8548 192564.8548 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 158987 TO 158.987 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 3991.9505 6058.1288 3681.5574 630.9232 -43.5549 2614.3246 0.0000 175624.5555 0.0000 192557.8852 0.0000 192557.8852 192557.8852 0.0000 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 4009.1572 6076.1906 3755.6270 634.7501 -43.5178 2614.1763 0.0000 175602.5933 0.0000 192648.9766 0.0000 192648.9766 192648.9766 0.0000 LINE MINIMIZER BRACKET: DX 0.000352489 0.000352489 DU -6.96964 91.0914 DUDX -158987 119541 396805 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 3989.3719 6053.1100 3668.0548 630.8495 -43.5698 2615.6644 0.0000 175635.3660 0.0000 192548.8466 0.0000 192548.8466 192548.8466 0.0000 LINE MINIMIZER BRACKET: DX 0.000201259 0.00015123 DU -16.0082 9.03857 DUDX -158987 -20.3587 119541 LINE MINIMIZER REDUCING GRADIENT FROM 139846 TO 139.846 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 3986.9015 6058.4900 3686.4210 629.7418 -43.5776 2616.5901 0.0000 175609.6119 0.0000 192544.1788 0.0000 192544.1788 192544.1788 0.0000 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 4000.2527 6073.0412 3775.2437 633.7969 -43.5818 2621.4720 0.0000 175588.7215 0.0000 192648.9463 0.0000 192648.9463 192648.9463 0.0000 LINE MINIMIZER BRACKET: DX 0.000419844 0.000419844 DU -4.66783 104.768 DUDX -139846 118998 379062 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 3986.0923 6054.8943 3669.3098 629.6049 -43.5745 2615.6828 0.0000 175620.8013 0.0000 192532.8109 0.0000 192532.8109 192532.8109 0.0000 LINE MINIMIZER BRACKET: DX 0.000227859 0.000191985 DU -16.0356 11.3678 DUDX -139846 -402.511 118998 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 3986.0257 6055.1678 3670.3551 629.5697 -43.5748 2615.7367 0.0000 175619.6368 0.0000 192532.9170 0.0000 192532.9170 192532.9170 0.0000 LINE MINIMIZER BRACKET: DX 0.000227859 1.91985e-05 DU -16.0356 0.106015 DUDX -139846 -402.511 11482.3 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 3986.0842 6054.9208 3669.4077 629.6009 -43.5745 2615.6878 0.0000 175620.6846 0.0000 192532.8115 0.0000 192532.8115 192532.8115 0.0000 LINE MINIMIZER BRACKET: DX 0.000227859 1.91985e-06 DU -16.0356 0.000562817 DUDX -139846 -402.511 785.224 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 3986.0899 6054.9020 3669.3380 629.6037 -43.5745 2615.6843 0.0000 175620.7674 0.0000 192532.8107 0.0000 192532.8107 192532.8107 0.0000 LINE MINIMIZER BRACKET: DX 5.55409e-07 1.36444e-06 DU -0.000205174 0.000767991 DUDX -402.511 -58.9221 785.224 LINE MINIMIZER REDUCING GRADIENT FROM 178845 TO 178.845 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 3983.5534 6052.8467 3692.6089 630.2542 -43.5733 2620.1963 0.0000 175597.1139 0.0000 192533.0001 0.0000 192533.0001 192533.0001 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000347619 DU 0 0.189364 DUDX -178845 -178845 177316 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 3982.8485 6052.5428 3670.7479 629.1211 -43.5744 2617.4828 0.0000 175608.2665 0.0000 192517.4352 0.0000 192517.4352 192517.4352 0.0000 LINE MINIMIZER BRACKET: DX 0.000173281 0.000174337 DU -15.3755 15.5649 DUDX -178845 635.868 177316 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 3982.9966 6052.6597 3669.6832 629.0966 -43.5745 2617.2628 0.0000 175609.4533 0.0000 192517.5777 0.0000 192517.5777 192517.5777 0.0000 LINE MINIMIZER BRACKET: DX 1.73281e-05 0.000174337 DU -0.142479 15.5649 DUDX -17118.3 635.868 177316 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 3982.8615 6052.5533 3670.6323 629.1179 -43.5744 2617.4604 0.0000 175608.3852 0.0000 192517.4362 0.0000 192517.4362 192517.4362 0.0000 LINE MINIMIZER BRACKET: DX 1.73281e-06 0.000174337 DU -0.00104233 15.5649 DUDX -1138.01 635.868 177316 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 3982.8518 6052.5455 3670.7180 629.1202 -43.5744 2617.4770 0.0000 175608.2969 0.0000 192517.4351 0.0000 192517.4351 192517.4351 0.0000 LINE MINIMIZER BRACKET: DX 1.28759e-06 4.45227e-07 DU -0.00114266 0.000100332 DUDX -1138.01 180.12 635.868 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 3982.8528 6052.5463 3670.7094 629.1200 -43.5744 2617.4754 0.0000 175608.3056 0.0000 192517.4350 0.0000 192517.4350 192517.4350 0.0000 LINE MINIMIZER BRACKET: DX 1.15883e-06 1.28759e-07 DU -0.00126808 0.000125413 DUDX -1138.01 48.3187 180.12 LINE MINIMIZER REDUCING GRADIENT FROM 156896 TO 156.896 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 3973.4778 6052.2140 3683.1715 630.2410 -43.5335 2623.7925 0.0000 175586.5740 0.0000 192505.9373 0.0000 192505.9373 192505.9373 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 3981.4926 6062.7374 3751.5101 636.7246 -43.4883 2635.5236 0.0000 175570.4181 0.0000 192594.9182 0.0000 192594.9182 192594.9182 0.0000 LINE MINIMIZER BRACKET: DX 0.00039648 0.00039648 DU -11.4977 88.9808 DUDX -156896 98458.9 349340 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 3975.0611 6051.0630 3671.6048 629.1657 -43.5498 2620.7190 0.0000 175594.3159 0.0000 192498.3796 0.0000 192498.3796 192498.3796 0.0000 LINE MINIMIZER BRACKET: DX 0.000243344 0.000153136 DU -19.0554 7.55773 DUDX -156896 155.039 98458.9 LINE MINIMIZER REDUCING GRADIENT FROM 138503 TO 138.503 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 3965.8777 6054.7859 3693.5618 629.1542 -43.5103 2623.5655 0.0000 175571.6824 0.0000 192495.1172 0.0000 192495.1172 192495.1172 0.0000 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 3973.2868 6067.9577 3788.2623 635.4975 -43.4661 2629.8935 0.0000 175554.3126 0.0000 192605.7444 0.0000 192605.7444 192605.7444 0.0000 LINE MINIMIZER BRACKET: DX 0.000435748 0.000435748 DU -3.2624 110.627 DUDX -138503 123779 382730 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 3968.1572 6051.8612 3674.0274 628.3789 -43.5295 2621.8022 0.0000 175581.7025 0.0000 192482.3999 0.0000 192482.3999 192482.3999 0.0000 LINE MINIMIZER BRACKET: DX 0.0002303 0.000205447 DU -15.9797 12.7173 DUDX -138503 -53.9287 123779 LINE MINIMIZER REDUCING GRADIENT FROM 167679 TO 167.679 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 3964.0233 6061.5394 3686.6632 628.8859 -43.4807 2619.8609 0.0000 175555.8958 0.0000 192473.3878 0.0000 192473.3878 192473.3878 0.0000 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 3976.0380 6080.6892 3762.2431 634.7176 -43.4266 2621.6007 0.0000 175535.1637 0.0000 192567.0257 0.0000 192567.0257 192567.0257 0.0000 LINE MINIMIZER BRACKET: DX 0.000353494 0.000353494 DU -9.01213 93.638 DUDX -167679 118530 411925 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 3963.7856 6056.4094 3673.9614 628.0360 -43.5015 2620.2256 0.0000 175565.9116 0.0000 192464.8282 0.0000 192464.8282 192464.8282 0.0000 LINE MINIMIZER BRACKET: DX 0.000208034 0.00014546 DU -17.5717 8.5596 DUDX -167679 -573.693 118530 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 3963.6872 6056.8502 3674.7541 628.0805 -43.4994 2620.1615 0.0000 175564.8717 0.0000 192464.9058 0.0000 192464.9058 192464.9058 0.0000 LINE MINIMIZER BRACKET: DX 0.000208034 1.4546e-05 DU -17.5717 0.0776228 DUDX -167679 -573.693 11262.2 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 3963.7745 6056.4528 3674.0359 628.0400 -43.5013 2620.2190 0.0000 175565.8072 0.0000 192464.8281 0.0000 192464.8281 192464.8281 0.0000 LINE MINIMIZER BRACKET: DX 1.4546e-06 1.30914e-05 DU -6.58356e-05 0.0776887 DUDX -573.693 609.043 11262.2 LINE MINIMIZER REDUCING GRADIENT FROM 165659 TO 165.659 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 3963.0860 6068.0293 3685.9272 630.1227 -43.4217 2617.3166 0.0000 175537.2936 0.0000 192458.3537 0.0000 192458.3537 192458.3537 0.0000 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 3976.9013 6088.2225 3761.2918 637.3815 -43.3367 2618.3303 0.0000 175513.3498 0.0000 192552.1406 0.0000 192552.1406 192552.1406 0.0000 LINE MINIMIZER BRACKET: DX 0.000345599 0.000345599 DU -6.47437 93.7868 DUDX -165659 127633 413157 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 3961.6246 6061.9352 3672.7485 628.5686 -43.4571 2618.1137 0.0000 175549.1746 0.0000 192448.7081 0.0000 192448.7081 192448.7081 0.0000 LINE MINIMIZER BRACKET: DX 0.000194917 0.000150683 DU -16.12 9.64561 DUDX -165659 189.696 127633 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 3961.6349 6061.2655 3671.9421 628.4403 -43.4616 2618.2702 0.0000 175550.7733 0.0000 192448.8648 0.0000 192448.8648 192448.8648 0.0000 LINE MINIMIZER BRACKET: DX 1.94917e-05 0.000150683 DU -0.156667 9.64561 DUDX -16369.9 189.696 127633 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 3961.6236 6061.8670 3672.6586 628.5551 -43.4575 2618.1288 0.0000 175549.3341 0.0000 192448.7096 0.0000 192448.7096 192448.7096 0.0000 LINE MINIMIZER BRACKET: DX 1.94917e-06 0.000150683 DU -0.00148125 9.64561 DUDX -1465.69 189.696 127633 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 3961.6245 6061.9284 3672.7394 628.5673 -43.4571 2618.1152 0.0000 175549.1911 0.0000 192448.7087 0.0000 192448.7087 192448.7087 0.0000 LINE MINIMIZER BRACKET: DX 1.94917e-07 0.000150683 DU -0.000570906 9.64561 DUDX 24.1639 189.696 127633 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 3961.6246 6061.9352 3672.7485 628.5686 -43.4571 2618.1137 0.0000 175549.1746 0.0000 192448.7081 0.0000 192448.7081 192448.7081 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 142211 TO 142.211 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 3962.2698 6066.7332 3683.0200 628.6760 -43.3788 2615.1412 0.0000 175516.6701 0.0000 192429.1317 0.0000 192429.1317 192429.1317 0.0000 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 3975.1263 6079.8531 3730.2467 632.7307 -43.2952 2614.8368 0.0000 175488.2441 0.0000 192477.7425 0.0000 192477.7425 192477.7425 0.0000 LINE MINIMIZER BRACKET: DX 0.00037646 0.00037646 DU -19.5765 48.6108 DUDX -142211 38399.7 219994 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 3961.1236 6065.0214 3677.7339 628.3216 -43.3958 2615.5568 0.0000 175523.2390 0.0000 192427.6003 0.0000 192427.6003 192427.6003 0.0000 LINE MINIMIZER BRACKET: DX 0.000296505 7.99544e-05 DU -21.1078 1.53136 DUDX -142211 -62.8817 38399.7 LINE MINIMIZER REDUCING GRADIENT FROM 152095 TO 152.095 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 3963.4919 6073.3839 3696.8370 627.7480 -43.3474 2615.5432 0.0000 175485.5678 0.0000 192419.2245 0.0000 192419.2245 192419.2245 0.0000 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 3976.7200 6088.4587 3771.6609 631.0958 -43.2941 2618.6159 0.0000 175451.6932 0.0000 192494.9504 0.0000 192494.9504 192494.9504 0.0000 LINE MINIMIZER BRACKET: DX 0.00033184 0.00033184 DU -8.37583 75.7259 DUDX -152095 102033 353141 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 3961.2614 6069.2312 3682.4076 627.4998 -43.3674 2615.1898 0.0000 175500.2204 0.0000 192412.4426 0.0000 192412.4426 192412.4426 0.0000 LINE MINIMIZER BRACKET: DX 0.000198825 0.000133015 DU -15.1577 6.78183 DUDX -152095 -85.0123 102033 LINE MINIMIZER REDUCING GRADIENT FROM 175363 TO 175.363 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 3962.6860 6078.8500 3691.5404 627.9331 -43.3407 2616.5462 0.0000 175461.5847 0.0000 192395.7997 0.0000 192395.7997 192395.7997 0.0000 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 3973.5152 6094.8782 3738.2188 631.7988 -43.3100 2620.9115 0.0000 175426.4572 0.0000 192442.4697 0.0000 192442.4697 192442.4697 0.0000 LINE MINIMIZER BRACKET: DX 0.000274225 0.000274225 DU -16.643 46.67 DUDX -175363 54489.1 285816 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 3961.5130 6075.9978 3685.9803 627.5202 -43.3474 2615.9614 0.0000 175470.4116 0.0000 192394.0370 0.0000 192394.0370 192394.0370 0.0000 LINE MINIMIZER BRACKET: DX 0.00020936 6.48648e-05 DU -18.4056 1.76266 DUDX -175363 -133.332 54489.1 LINE MINIMIZER REDUCING GRADIENT FROM 138720 TO 138.72 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 3965.8048 6089.3664 3688.1811 629.5812 -43.3552 2612.2365 0.0000 175433.0618 0.0000 192374.8765 0.0000 192374.8765 192374.8765 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 3979.0703 6108.8419 3719.7479 634.7134 -43.3592 2610.8855 0.0000 175399.0073 0.0000 192408.9071 0.0000 192408.9071 192408.9071 0.0000 LINE MINIMIZER BRACKET: DX 0.000328564 0.000328564 DU -19.1605 34.0306 DUDX -138720 22334.7 185182 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 3964.6807 6087.1526 3686.1243 629.1131 -43.3544 2612.6144 0.0000 175438.0380 0.0000 192374.3687 0.0000 192374.3687 192374.3687 0.0000 LINE MINIMIZER BRACKET: DX 0.000283069 4.54949e-05 DU -19.6683 0.507836 DUDX -138720 -50.7973 22334.7 LINE MINIMIZER REDUCING GRADIENT FROM 133517 TO 133.517 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 3971.5571 6097.0218 3699.6400 629.1817 -43.3683 2607.1935 0.0000 175401.3798 0.0000 192362.6054 0.0000 192362.6054 192362.6054 0.0000 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 3987.3793 6112.1415 3755.0204 632.4102 -43.3784 2604.3353 0.0000 175368.0713 0.0000 192415.9796 0.0000 192415.9796 192415.9796 0.0000 LINE MINIMIZER BRACKET: DX 0.000326313 0.000326313 DU -11.7633 53.3742 DUDX -133517 62673.5 265245 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 3968.4153 6093.3208 3690.8889 628.8195 -43.3643 2608.6433 0.0000 175412.6642 0.0000 192359.3878 0.0000 192359.3878 192359.3878 0.0000 LINE MINIMIZER BRACKET: DX 0.000222734 0.000103579 DU -14.9809 3.21766 DUDX -133517 -425.246 62673.5 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 3968.6892 6093.6671 3691.5752 628.8415 -43.3647 2608.4869 0.0000 175411.5208 0.0000 192359.4159 0.0000 192359.4159 192359.4159 0.0000 LINE MINIMIZER BRACKET: DX 0.000222734 1.03579e-05 DU -14.9809 0.0281197 DUDX -133517 -425.246 5851.95 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 3968.4423 6093.3552 3690.9557 628.8216 -43.3643 2608.6276 0.0000 175412.5498 0.0000 192359.3877 0.0000 192359.3877 192359.3877 0.0000 LINE MINIMIZER BRACKET: DX 1.03579e-06 9.3221e-06 DU -7.38221e-05 0.0281935 DUDX -425.246 202.13 5851.95 LINE MINIMIZER REDUCING GRADIENT FROM 179528 TO 179.528 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 3972.9697 6097.7358 3704.1695 628.5054 -43.3555 2606.6248 0.0000 175378.5292 0.0000 192345.1788 0.0000 192345.1788 192345.1788 0.0000 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 3985.4889 6107.1798 3752.0897 631.1573 -43.3430 2606.9390 0.0000 175348.0395 0.0000 192387.5512 0.0000 192387.5512 192387.5512 0.0000 LINE MINIMIZER BRACKET: DX 0.000235942 0.000235942 DU -14.2089 42.3724 DUDX -179528 59450.8 299725 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 3971.1067 6096.1774 3697.6368 628.3060 -43.3580 2606.9121 0.0000 175386.6584 0.0000 192343.4392 0.0000 192343.4392 192343.4392 0.0000 LINE MINIMIZER BRACKET: DX 0.000177336 5.86053e-05 DU -15.9485 1.73956 DUDX -179528 -105.939 59450.8 LINE MINIMIZER REDUCING GRADIENT FROM 133438 TO 133.438 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 3969.7234 6100.6599 3705.7866 629.6990 -43.3355 2610.6460 0.0000 175354.6313 0.0000 192327.8108 0.0000 192327.8108 192327.8108 0.0000 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 3975.9254 6110.0779 3744.2019 634.0973 -43.3094 2616.7595 0.0000 175326.1839 0.0000 192363.9366 0.0000 192363.9366 192363.9366 0.0000 LINE MINIMIZER BRACKET: DX 0.000309977 0.000309977 DU -15.6284 36.1258 DUDX -133438 32863 200328 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 3969.4039 6099.3869 3701.7730 629.1853 -43.3402 2609.7261 0.0000 175360.6733 0.0000 192326.8082 0.0000 192326.8082 192326.8082 0.0000 LINE MINIMIZER BRACKET: DX 0.000248818 6.11588e-05 DU -16.631 1.00259 DUDX -133438 -72.2418 32863 LINE MINIMIZER REDUCING GRADIENT FROM 139983 TO 139.983 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 3968.2585 6103.5787 3707.0253 632.5686 -43.3409 2615.5673 0.0000 175329.6641 0.0000 192313.3216 0.0000 192313.3216 192313.3216 0.0000 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 3975.3306 6112.9435 3746.8153 638.6395 -43.3379 2623.8983 0.0000 175302.3560 0.0000 192356.6452 0.0000 192356.6452 192356.6452 0.0000 LINE MINIMIZER BRACKET: DX 0.000290698 0.000290698 DU -13.4867 43.3237 DUDX -139983 49234.2 250882 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 3967.7780 6102.0051 3702.4898 631.4442 -43.3411 2613.8330 0.0000 175337.3000 0.0000 192311.5090 0.0000 192311.5090 192311.5090 0.0000 LINE MINIMIZER BRACKET: DX 0.000215865 7.48328e-05 DU -15.2992 1.81256 DUDX -139983 -637.393 49234.2 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 3967.8017 6102.1471 3702.8417 631.5487 -43.3411 2613.9991 0.0000 175336.5258 0.0000 192311.5229 0.0000 192311.5229 192311.5229 0.0000 LINE MINIMIZER BRACKET: DX 0.000215865 7.48328e-06 DU -15.2992 0.0139273 DUDX -139983 -637.393 4311.63 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 3967.7807 6102.0231 3702.5334 631.4574 -43.3411 2613.8541 0.0000 175337.2012 0.0000 192311.5088 0.0000 192311.5088 192311.5088 0.0000 LINE MINIMIZER BRACKET: DX 9.54524e-07 6.52875e-06 DU -0.000187041 0.0141144 DUDX -637.393 -6.59429 4311.63 LINE MINIMIZER REDUCING GRADIENT FROM 145761 TO 145.761 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 3971.8005 6103.5765 3715.5855 634.1303 -43.3359 2617.2453 0.0000 175306.4286 0.0000 192305.4307 0.0000 192305.4307 192305.4307 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 3984.8878 6110.3719 3775.6076 640.2322 -43.3272 2622.8203 0.0000 175279.6938 0.0000 192370.2865 0.0000 192370.2865 192370.2865 0.0000 LINE MINIMIZER BRACKET: DX 0.000276829 0.000276829 DU -6.07807 64.8558 DUDX -145761 103875 366581 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 3969.0602 6102.3024 3704.6718 632.6182 -43.3385 2615.5924 0.0000 175318.6536 0.0000 192299.5601 0.0000 192299.5601 192299.5601 0.0000 LINE MINIMIZER BRACKET: DX 0.000162566 0.000114263 DU -11.9487 5.87063 DUDX -145761 -680.9 103875 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 3969.2655 6102.3898 3705.4092 632.7433 -43.3382 2615.7414 0.0000 175317.4006 0.0000 192299.6114 0.0000 192299.6114 192299.6114 0.0000 LINE MINIMIZER BRACKET: DX 0.000162566 1.14263e-05 DU -11.9487 0.051303 DUDX -145761 -680.9 9651.01 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 3969.0800 6102.3107 3704.7420 632.6304 -43.3384 2615.6071 0.0000 175318.5275 0.0000 192299.5594 0.0000 192299.5594 192299.5594 0.0000 LINE MINIMIZER BRACKET: DX 1.14263e-06 1.02836e-05 DU -0.000721972 0.0520249 DUDX -680.9 351.09 9651.01 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 3969.0764 6102.3093 3704.7294 632.6282 -43.3385 2615.6045 0.0000 175318.5500 0.0000 192299.5594 0.0000 192299.5594 192299.5594 0.0000 LINE MINIMIZER BRACKET: DX 2.04063e-07 1.02836e-05 DU -5.33795e-05 0.0520249 DUDX 166.759 351.09 9651.01 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 3969.0800 6102.3107 3704.7420 632.6304 -43.3384 2615.6071 0.0000 175318.5275 0.0000 192299.5594 0.0000 192299.5594 192299.5594 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 129197 TO 129.197 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 3974.8564 6106.4793 3716.9547 631.8150 -43.3184 2616.2438 0.0000 175284.8835 0.0000 192287.9143 0.0000 192287.9143 192287.9143 0.0000 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 3989.7683 6116.3959 3762.9693 633.8756 -43.2951 2619.6166 0.0000 175255.3090 0.0000 192334.6396 0.0000 192334.6396 192334.6396 0.0000 LINE MINIMIZER BRACKET: DX 0.000311206 0.000311206 DU -11.6451 46.7253 DUDX -129197 55363.9 245911 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 3972.1903 6104.6354 3709.8259 631.7579 -43.3247 2615.7770 0.0000 175294.5020 0.0000 192285.3638 0.0000 192285.3638 192285.3638 0.0000 LINE MINIMIZER BRACKET: DX 0.000218357 9.28488e-05 DU -14.1956 2.55058 DUDX -129197 -330.74 55363.9 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 3972.4206 6104.7968 3710.4041 631.7521 -43.3241 2615.8129 0.0000 175293.5234 0.0000 192285.3859 0.0000 192285.3859 192285.3859 0.0000 LINE MINIMIZER BRACKET: DX 0.000218357 9.28488e-06 DU -14.1956 0.0221266 DUDX -129197 -330.74 5214.3 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 3972.2130 6104.6513 3709.8823 631.7572 -43.3247 2615.7805 0.0000 175294.4037 0.0000 192285.3633 0.0000 192285.3633 192285.3633 0.0000 LINE MINIMIZER BRACKET: DX 9.28488e-07 8.35639e-06 DU -0.000408144 0.0225347 DUDX -330.74 223.527 5214.3 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 3972.2091 6104.6486 3709.8728 631.7573 -43.3247 2615.7799 0.0000 175294.4205 0.0000 192285.3636 0.0000 192285.3636 192285.3636 0.0000 LINE MINIMIZER BRACKET: DX 1.56492e-07 8.35639e-06 DU -0.000254244 0.0225347 DUDX 130.104 223.527 5214.3 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 3972.2130 6104.6513 3709.8823 631.7572 -43.3247 2615.7805 0.0000 175294.4037 0.0000 192285.3633 0.0000 192285.3633 192285.3633 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 114644 TO 114.644 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 3976.1921 6107.6218 3720.2289 630.9808 -43.3213 2619.6675 0.0000 175262.0782 0.0000 192273.4479 0.0000 192273.4479 192273.4479 0.0000 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 3988.8371 6115.8171 3761.0427 633.0676 -43.3151 2626.0829 0.0000 175233.5640 0.0000 192315.0963 0.0000 192315.0963 192315.0963 0.0000 LINE MINIMIZER BRACKET: DX 0.000335938 0.000335938 DU -11.9154 41.6484 DUDX -114644 44010.6 204117 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 3974.2314 6106.2789 3714.3113 630.9089 -43.3225 2618.3471 0.0000 175270.6517 0.0000 192271.4067 0.0000 192271.4067 192271.4067 0.0000 LINE MINIMIZER BRACKET: DX 0.000242928 9.30103e-05 DU -13.9567 2.04124 DUDX -114644 -95.237 44010.6 LINE MINIMIZER REDUCING GRADIENT FROM 111856 TO 111.856 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 3976.8028 6106.3297 3724.6771 631.0578 -43.3299 2627.1427 0.0000 175240.1960 0.0000 192262.8763 0.0000 192262.8763 192262.8763 0.0000 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 3987.3808 6111.0925 3768.9562 633.8569 -43.3351 2638.0391 0.0000 175213.0942 0.0000 192309.0846 0.0000 192309.0846 192309.0846 0.0000 LINE MINIMIZER BRACKET: DX 0.0003228 0.0003228 DU -8.53041 46.2083 DUDX -111856 58604.1 227491 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 3975.0210 6105.7823 3717.2294 630.7040 -43.3276 2623.8836 0.0000 175250.3163 0.0000 192259.6090 0.0000 192259.6090 192259.6090 0.0000 LINE MINIMIZER BRACKET: DX 0.000211561 0.000111239 DU -11.7977 3.26725 DUDX -111856 116.974 58604.1 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 3974.7889 6105.7413 3716.2714 630.6726 -43.3272 2623.2913 0.0000 175252.2852 0.0000 192259.7237 0.0000 192259.7237 192259.7237 0.0000 LINE MINIMIZER BRACKET: DX 2.11561e-05 0.000111239 DU -0.114659 3.26725 DUDX -11022.5 116.974 58604.1 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 3974.9962 6105.7773 3717.1270 630.7003 -43.3276 2623.8240 0.0000 175250.5122 0.0000 192259.6095 0.0000 192259.6095 192259.6095 0.0000 LINE MINIMIZER BRACKET: DX 2.11561e-06 0.000111239 DU -0.000498084 3.26725 DUDX -996.734 116.974 58604.1 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 3975.0169 6105.7815 3717.2123 630.7034 -43.3276 2623.8737 0.0000 175250.3484 0.0000 192259.6085 0.0000 192259.6085 192259.6085 0.0000 LINE MINIMIZER BRACKET: DX 1.76449e-06 3.51115e-07 DU -0.000993717 0.000495633 DUDX -996.734 -67.8581 116.974 LINE MINIMIZER REDUCING GRADIENT FROM 136246 TO 136.246 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 3977.3254 6111.0987 3723.0403 630.7986 -43.3238 2632.8849 0.0000 175219.4904 0.0000 192251.3144 0.0000 192251.3144 192251.3144 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 3986.6088 6120.9093 3761.5344 633.4982 -43.3182 2644.0152 0.0000 175191.6329 0.0000 192294.8806 0.0000 192294.8806 192294.8806 0.0000 LINE MINIMIZER BRACKET: DX 0.00025178 0.00025178 DU -8.29416 43.5662 DUDX -136246 70498.8 274596 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 3975.7642 6108.7830 3717.3388 630.4702 -43.3253 2629.5845 0.0000 175229.6739 0.0000 192248.2894 0.0000 192248.2894 192248.2894 0.0000 LINE MINIMIZER BRACKET: DX 0.000165981 8.57985e-05 DU -11.3192 3.02501 DUDX -136246 0.665769 70498.8 LINE MINIMIZER REDUCING GRADIENT FROM 131609 TO 131.609 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 3979.4174 6116.4331 3717.6584 632.1145 -43.3062 2634.9470 0.0000 175199.7270 0.0000 192236.9913 0.0000 192236.9913 192236.9913 0.0000 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 3988.2175 6128.4839 3744.3741 636.1967 -43.2854 2642.1819 0.0000 175172.3379 0.0000 192268.5066 0.0000 192268.5066 192268.5066 0.0000 LINE MINIMIZER BRACKET: DX 0.000248055 0.000248055 DU -11.298 31.5153 DUDX -131609 40613.3 213625 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 3978.0996 6114.2339 3715.1986 631.5073 -43.3109 2633.5196 0.0000 175206.5572 0.0000 192235.8052 0.0000 192235.8052 192235.8052 0.0000 LINE MINIMIZER BRACKET: DX 0.000189592 5.8463e-05 DU -12.4842 1.18614 DUDX -131609 -35.7648 40613.3 LINE MINIMIZER REDUCING GRADIENT FROM 112013 TO 112.013 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 3981.1281 6121.1249 3717.1980 633.1739 -43.2909 2635.0279 0.0000 175177.3645 0.0000 192221.7265 0.0000 192221.7265 192221.7265 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 3989.8931 6132.0559 3737.7105 636.7213 -43.2695 2638.1794 0.0000 175150.2802 0.0000 192241.5707 0.0000 192241.5707 192241.5707 0.0000 LINE MINIMIZER BRACKET: DX 0.000276608 0.000276608 DU -14.0787 19.8443 DUDX -112013 10348.2 133228 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 3980.5692 6120.2540 3716.1642 632.9227 -43.2929 2634.8049 0.0000 175180.1876 0.0000 192221.6096 0.0000 192221.6096 192221.6096 0.0000 LINE MINIMIZER BRACKET: DX 0.000248947 2.76608e-05 DU -14.1956 0.116854 DUDX -112013 -1904.55 10348.2 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 3980.6523 6120.3867 3716.3127 632.9605 -43.2926 2634.8384 0.0000 175179.7479 0.0000 192221.6057 0.0000 192221.6057 192221.6057 0.0000 LINE MINIMIZER BRACKET: DX 4.29767e-06 2.33632e-05 DU -0.00386254 0.120716 DUDX -1904.55 -1.30309 10348.2 LINE MINIMIZER REDUCING GRADIENT FROM 113377 TO 113.377 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 3980.4047 6129.5854 3722.7054 632.4388 -43.2733 2638.2152 0.0000 175150.8581 0.0000 192210.9344 0.0000 192210.9344 192210.9344 0.0000 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 3987.2782 6142.3842 3752.2764 633.7256 -43.2527 2643.0455 0.0000 175123.6783 0.0000 192239.1353 0.0000 192239.1353 192239.1353 0.0000 LINE MINIMIZER BRACKET: DX 0.000260932 0.000260932 DU -10.6714 28.201 DUDX -113377 32631.7 184347 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 3979.8489 6127.2323 3719.3310 632.4003 -43.2777 2637.3429 0.0000 175157.1220 0.0000 192209.9997 0.0000 192209.9997 192209.9997 0.0000 LINE MINIMIZER BRACKET: DX 0.000203032 5.79001e-05 DU -11.6061 0.934693 DUDX -113377 -304.91 32631.7 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 3979.8888 6127.4596 3719.6174 632.4002 -43.2772 2637.4269 0.0000 175156.4920 0.0000 192210.0075 0.0000 192210.0075 192210.0075 0.0000 LINE MINIMIZER BRACKET: DX 0.000203032 5.79001e-06 DU -11.6061 0.00784517 DUDX -113377 -304.91 2975.42 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 3979.8527 6127.2549 3719.3591 632.4002 -43.2776 2637.3513 0.0000 175157.0595 0.0000 192210.0001 0.0000 192210.0001 192210.0001 0.0000 LINE MINIMIZER BRACKET: DX 0.000203032 5.79001e-07 DU -11.6061 0.000405979 DUDX -113377 -304.91 22.9879 LINE MINIMIZER REDUCING GRADIENT FROM 134479 TO 134.479 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 3979.3801 6137.5658 3726.3900 632.1781 -43.2572 2642.8074 0.0000 175127.9093 0.0000 192202.9734 0.0000 192202.9734 192202.9734 0.0000 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 3984.9915 6150.8365 3762.9956 634.0600 -43.2359 2649.4436 0.0000 175100.1901 0.0000 192239.2815 0.0000 192239.2815 192239.2815 0.0000 LINE MINIMIZER BRACKET: DX 0.000212514 0.000212514 DU -7.02667 36.3081 DUDX -134479 68486.9 273363 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 3978.8645 6133.7586 3720.7309 632.0166 -43.2642 2640.8383 0.0000 175137.5809 0.0000 192200.5257 0.0000 192200.5257 192200.5257 0.0000 LINE MINIMIZER BRACKET: DX 0.000140854 7.16604e-05 DU -9.47437 2.4477 DUDX -134479 -102.185 68486.9 LINE MINIMIZER REDUCING GRADIENT FROM 104967 TO 104.967 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 3978.6316 6144.6029 3722.8347 632.0131 -43.2505 2646.3621 0.0000 175105.5174 0.0000 192186.7113 0.0000 192186.7113 192186.7113 0.0000 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 3982.1879 6157.9329 3742.1988 633.6358 -43.2360 2652.9474 0.0000 175074.6389 0.0000 192200.3056 0.0000 192200.3056 192200.3056 0.0000 LINE MINIMIZER BRACKET: DX 0.000262022 0.000262022 DU -13.8144 13.5943 DUDX -104967 -458.894 104260 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 3978.8163 6145.8241 3723.9950 632.1023 -43.2491 2646.9723 0.0000 175102.3750 0.0000 192186.8359 0.0000 192186.8359 192186.8359 0.0000 LINE MINIMIZER BRACKET: DX 0.000262022 2.62022e-05 DU -13.8144 0.124544 DUDX -104967 -458.894 10002.1 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 3978.6483 6144.7239 3722.9430 632.0213 -43.2504 2646.4226 0.0000 175105.2023 0.0000 192186.7111 0.0000 192186.7111 192186.7111 0.0000 LINE MINIMIZER BRACKET: DX 2.62022e-06 2.35819e-05 DU -0.000263743 0.124808 DUDX -458.894 587.086 10002.1 LINE MINIMIZER REDUCING GRADIENT FROM 132986 TO 132.986 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 3982.6222 6149.8036 3723.1978 632.7875 -43.2580 2648.3565 0.0000 175072.7504 0.0000 192166.2600 0.0000 192166.2600 192166.2600 0.0000 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 3988.5381 6156.7198 3729.5570 634.2204 -43.2645 2651.2159 0.0000 175041.3241 0.0000 192158.3108 0.0000 192158.3108 192158.3108 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 3996.5056 6165.4769 3742.0249 636.3168 -43.2701 2655.0258 0.0000 175010.9983 0.0000 192163.0783 0.0000 192163.0783 192163.0783 0.0000 LINE MINIMIZER BRACKET: DX 0.000200519 0.000200519 DU -7.94924 4.76749 DUDX -70933.6 -8158.85 55976.1 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 3989.4381 6157.7358 3730.8095 634.4513 -43.2653 2651.6490 0.0000 175037.3871 0.0000 192158.2056 0.0000 192158.2056 192158.2056 0.0000 LINE MINIMIZER BRACKET: DX 2.56148e-05 0.000174904 DU -0.105188 4.87268 DUDX -8158.85 -50.8032 55976.1 LINE MINIMIZER REDUCING GRADIENT FROM 330538 TO 330.538 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 3994.8156 6162.0390 3728.6768 635.3628 -43.2880 2652.1433 0.0000 175008.0442 0.0000 192137.7938 0.0000 192137.7938 192137.7938 0.0000 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 4002.6777 6167.9420 3763.6371 638.2480 -43.3095 2653.6544 0.0000 174979.9127 0.0000 192162.7625 0.0000 192162.7625 192162.7625 0.0000 LINE MINIMIZER BRACKET: DX 0.000132765 0.000132765 DU -20.4118 24.9687 DUDX -330538 19910 353132 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 3994.1694 6161.5379 3727.1815 635.1805 -43.2858 2652.0484 0.0000 175010.9249 0.0000 192137.7569 0.0000 192137.7569 192137.7569 0.0000 LINE MINIMIZER BRACKET: DX 0.000119488 1.32765e-05 DU -20.4487 0.0369042 DUDX -330538 -14347.1 19910 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 3994.4371 6161.7459 3727.7625 635.2544 -43.2867 2652.0869 0.0000 175009.7174 0.0000 192137.7175 0.0000 192137.7175 192137.7175 0.0000 LINE MINIMIZER BRACKET: DX 5.56085e-06 7.71561e-06 DU -0.0393872 0.0762914 DUDX -14347.1 19.2668 19910 LINE MINIMIZER REDUCING GRADIENT FROM 206383 TO 206.383 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 3996.4630 6165.6057 3728.9646 636.0978 -43.3223 2652.0467 0.0000 174981.5941 0.0000 192117.4496 0.0000 192117.4496 192117.4496 0.0000 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 4003.8993 6172.1490 3763.2827 639.4326 -43.3565 2653.3366 0.0000 174954.7718 0.0000 192143.5155 0.0000 192143.5155 192143.5155 0.0000 LINE MINIMIZER BRACKET: DX 0.000211468 0.000211468 DU -20.2679 26.0659 DUDX -206383 14317.4 231191 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 3996.0183 6165.0995 3727.3397 635.9007 -43.3188 2651.9910 0.0000 174984.3483 0.0000 192117.3787 0.0000 192117.3787 192117.3787 0.0000 LINE MINIMIZER BRACKET: DX 0.000190321 2.11468e-05 DU -20.3387 0.0708262 DUDX -206383 -7650.18 14317.4 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 3996.1668 6165.2725 3727.8670 635.9665 -43.3200 2652.0089 0.0000 174983.3895 0.0000 192117.3511 0.0000 192117.3511 192117.3511 0.0000 LINE MINIMIZER BRACKET: DX 7.35385e-06 1.37929e-05 DU -0.0276281 0.0984543 DUDX -7650.18 -7.21442 14317.4 LINE MINIMIZER REDUCING GRADIENT FROM 163080 TO 163.08 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 3997.0790 6167.7540 3728.5306 638.7915 -43.3616 2654.7239 0.0000 174955.8929 0.0000 192099.4104 0.0000 192099.4104 192099.4104 0.0000 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 4006.6611 6173.7815 3762.3606 644.0557 -43.4012 2658.6625 0.0000 174929.8030 0.0000 192131.9231 0.0000 192131.9231 192131.9231 0.0000 LINE MINIMIZER BRACKET: DX 0.000267197 0.000267197 DU -17.9407 32.5127 DUDX -163080 27985.4 214547 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 3996.4005 6167.1679 3726.3237 638.2220 -43.3556 2654.2481 0.0000 174959.8494 0.0000 192098.8560 0.0000 192098.8560 192098.8560 0.0000 LINE MINIMIZER BRACKET: DX 0.000227895 3.93023e-05 DU -18.4951 0.554318 DUDX -163080 164.385 27985.4 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 3996.0929 6166.8632 3725.3742 637.9160 -43.3521 2653.9844 0.0000 174962.1580 0.0000 192099.0366 0.0000 192099.0366 192099.0366 0.0000 LINE MINIMIZER BRACKET: DX 2.27895e-05 3.93023e-05 DU -0.180545 0.554318 DUDX -16004.8 164.385 27985.4 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 3996.3669 6167.1363 3726.2178 638.1906 -43.3552 2654.2214 0.0000 174960.0795 0.0000 192098.8573 0.0000 192098.8573 192098.8573 0.0000 LINE MINIMIZER BRACKET: DX 2.27895e-06 3.93023e-05 DU -0.00123765 0.554318 DUDX -1451.34 164.385 27985.4 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 3996.3965 6167.1643 3726.3113 638.2184 -43.3555 2654.2450 0.0000 174959.8761 0.0000 192098.8560 0.0000 192098.8560 192098.8560 0.0000 LINE MINIMIZER BRACKET: DX 2.01418e-06 2.64766e-07 DU -0.00126604 2.83862e-05 DUDX -1451.34 -23.3207 164.385 LINE MINIMIZER REDUCING GRADIENT FROM 151217 TO 151.217 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 3996.0130 6173.8139 3734.1091 637.2082 -43.4100 2658.1614 0.0000 174930.1909 0.0000 192086.0864 0.0000 192086.0864 192086.0864 0.0000 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 4002.7300 6184.1290 3788.8744 638.9899 -43.4626 2663.5688 0.0000 174902.0618 0.0000 192136.8913 0.0000 192136.8913 192136.8913 0.0000 LINE MINIMIZER BRACKET: DX 0.000288758 0.000288758 DU -12.7696 50.8049 DUDX -151217 64599.7 287740 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 3995.3775 6171.4566 3727.0024 637.2202 -43.3940 2656.8440 0.0000 174938.8422 0.0000 192083.3488 0.0000 192083.3488 192083.3488 0.0000 LINE MINIMIZER BRACKET: DX 0.000203051 8.57073e-05 DU -15.5073 2.73766 DUDX -151217 -583.682 64599.7 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 3995.4128 6171.6778 3727.5279 637.2080 -43.3956 2656.9698 0.0000 174937.9716 0.0000 192083.3722 0.0000 192083.3722 192083.3722 0.0000 LINE MINIMIZER BRACKET: DX 0.000203051 8.57073e-06 DU -15.5073 0.0234194 DUDX -151217 -583.682 5897.53 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 3995.3807 6171.4785 3727.0531 637.2189 -43.3942 2656.8565 0.0000 174938.7549 0.0000 192083.3484 0.0000 192083.3484 192083.3484 0.0000 LINE MINIMIZER BRACKET: DX 8.57073e-07 7.71365e-06 DU -0.000339137 0.0237586 DUDX -583.682 64.0364 5897.53 LINE MINIMIZER REDUCING GRADIENT FROM 167256 TO 167.256 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 3994.1805 6174.9503 3737.9518 634.4487 -43.4431 2661.3927 0.0000 174908.0348 0.0000 192067.5158 0.0000 192067.5158 192067.5158 0.0000 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 3998.8326 6182.1970 3789.1505 634.6953 -43.4896 2667.7101 0.0000 174879.0764 0.0000 192108.1723 0.0000 192108.1723 192108.1723 0.0000 LINE MINIMIZER BRACKET: DX 0.000262473 0.000262473 DU -15.8327 40.6566 DUDX -167256 47080.1 262533 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 3993.9360 6173.8668 3732.1293 634.7995 -43.4326 2660.2465 0.0000 174914.6199 0.0000 192066.1655 0.0000 192066.1655 192066.1655 0.0000 LINE MINIMIZER BRACKET: DX 0.000204945 5.75285e-05 DU -17.1829 1.35028 DUDX -167256 -105.766 47080.1 LINE MINIMIZER REDUCING GRADIENT FROM 147410 TO 147.41 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 3994.1681 6181.1779 3740.4718 633.9180 -43.4755 2664.0683 0.0000 174879.7375 0.0000 192050.0662 0.0000 192050.0662 192050.0662 0.0000 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 4001.0189 6192.7684 3788.4931 635.9317 -43.5157 2669.6433 0.0000 174846.9383 0.0000 192091.2780 0.0000 192091.2780 192091.2780 0.0000 LINE MINIMIZER BRACKET: DX 0.000302708 0.000302708 DU -16.0993 41.2118 DUDX -147410 41381.5 230758 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 3993.5490 6179.2127 3735.2631 633.8636 -43.4663 2663.0823 0.0000 174887.1941 0.0000 192048.6985 0.0000 192048.6985 192048.6985 0.0000 LINE MINIMIZER BRACKET: DX 0.000236476 6.62317e-05 DU -17.467 1.3677 DUDX -147410 -77.5419 41381.5 LINE MINIMIZER REDUCING GRADIENT FROM 153945 TO 153.945 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 3997.7705 6187.6684 3740.4297 636.6096 -43.5094 2667.3584 0.0000 174850.6450 0.0000 192036.9721 0.0000 192036.9721 192036.9721 0.0000 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 4009.7694 6200.4761 3791.9858 642.4135 -43.5499 2673.8245 0.0000 174816.6380 0.0000 192091.5574 0.0000 192091.5574 192091.5574 0.0000 LINE MINIMIZER BRACKET: DX 0.000296639 0.000296639 DU -11.7264 54.5853 DUDX -153945 73740.5 292519 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 3995.5455 6184.4422 3733.5224 635.3764 -43.4957 2665.7260 0.0000 174862.2677 0.0000 192033.3847 0.0000 192033.3847 192033.3847 0.0000 LINE MINIMIZER BRACKET: DX 0.000200082 9.6557e-05 DU -15.3138 3.58742 DUDX -153945 420.115 73740.5 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 3995.1872 6183.8311 3732.7159 635.1617 -43.4928 2665.4168 0.0000 174864.7098 0.0000 192033.5298 0.0000 192033.5298 192033.5298 0.0000 LINE MINIMIZER BRACKET: DX 2.00082e-05 9.6557e-05 DU -0.14509 3.58742 DUDX -14883.3 420.115 73740.5 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 3995.5081 6184.3802 3733.4320 635.3543 -43.4954 2665.6947 0.0000 174862.5110 0.0000 192033.3850 0.0000 192033.3850 192033.3850 0.0000 LINE MINIMIZER BRACKET: DX 2.00082e-06 9.6557e-05 DU -0.000316147 3.58742 DUDX -1108.66 420.115 73740.5 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 3995.5319 6184.4197 3733.4893 635.3684 -43.4956 2665.7146 0.0000 174862.3556 0.0000 192033.3839 0.0000 192033.3839 192033.3839 0.0000 LINE MINIMIZER BRACKET: DX 1.27383e-06 7.26984e-07 DU -0.00107409 0.000757944 DUDX -1108.66 -135.319 420.115 LINE MINIMIZER REDUCING GRADIENT FROM 129692 TO 129.692 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 4003.3161 6194.4767 3735.1695 637.2841 -43.5474 2670.2524 0.0000 174822.4720 0.0000 192019.4234 0.0000 192019.4234 192019.4234 0.0000 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 4018.3714 6209.5844 3780.6580 643.0534 -43.5967 2676.9583 0.0000 174785.7306 0.0000 192070.7594 0.0000 192070.7594 192070.7594 0.0000 LINE MINIMIZER BRACKET: DX 0.000365246 0.000365246 DU -13.9606 51.336 DUDX -129692 52355.9 227313 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 4000.3244 6191.0548 3730.0639 636.3294 -43.5327 2668.7174 0.0000 174833.6803 0.0000 192016.6376 0.0000 192016.6376 192016.6376 0.0000 LINE MINIMIZER BRACKET: DX 0.000259686 0.000105559 DU -16.7463 2.78579 DUDX -129692 322.25 52355.9 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 3999.6811 6190.2774 3729.3775 636.1442 -43.5290 2668.3675 0.0000 174836.4781 0.0000 192016.7967 0.0000 192016.7967 192016.7967 0.0000 LINE MINIMIZER BRACKET: DX 2.59686e-05 0.000105559 DU -0.159139 2.78579 DUDX -12563 322.25 52355.9 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 4000.2584 6190.9759 3729.9851 636.3100 -43.5323 2668.6819 0.0000 174833.9594 0.0000 192016.6385 0.0000 192016.6385 192016.6385 0.0000 LINE MINIMIZER BRACKET: DX 2.59686e-06 0.000105559 DU -0.000887683 2.78579 DUDX -964.878 322.25 52355.9 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 4000.3084 6191.0357 3730.0446 636.3247 -43.5326 2668.7087 0.0000 174833.7483 0.0000 192016.6378 0.0000 192016.6378 192016.6378 0.0000 LINE MINIMIZER BRACKET: DX 6.30074e-07 0.000105559 DU -0.000197593 2.78579 DUDX 9.97814 322.25 52355.9 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 4000.3244 6191.0548 3730.0639 636.3294 -43.5327 2668.7174 0.0000 174833.6803 0.0000 192016.6376 0.0000 192016.6376 192016.6376 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 141760 TO 141.76 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 4008.5881 6197.4245 3748.1170 638.0957 -43.5618 2674.5290 0.0000 174792.5468 0.0000 192015.7393 0.0000 192015.7393 192015.7393 0.0000 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 4025.4625 6209.5554 3831.4403 643.9555 -43.5879 2682.7970 0.0000 174755.0909 0.0000 192104.7137 0.0000 192104.7137 192104.7137 0.0000 LINE MINIMIZER BRACKET: DX 0.000347294 0.000347294 DU -0.898267 88.9744 DUDX -141760 131748 375855 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 4003.4715 6193.5983 3730.4561 636.6979 -43.5479 2671.3723 0.0000 174812.2650 0.0000 192004.3132 0.0000 192004.3132 192004.3132 0.0000 LINE MINIMIZER BRACKET: DX 0.00017699 0.000170303 DU -12.3244 11.4261 DUDX -141760 1252.91 131748 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 4003.0575 6193.2787 3729.5713 636.6107 -43.5464 2671.0781 0.0000 174814.3642 0.0000 192004.4142 0.0000 192004.4142 192004.4142 0.0000 LINE MINIMIZER BRACKET: DX 1.7699e-05 0.000170303 DU -0.100986 11.4261 DUDX -12707 1252.91 131748 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 4003.4291 6193.5657 3730.3593 636.6887 -43.5478 2671.3426 0.0000 174812.4747 0.0000 192004.3124 0.0000 192004.3124 192004.3124 0.0000 LINE MINIMIZER BRACKET: DX 1.59291e-05 1.7699e-06 DU -0.101783 0.000796795 DUDX -12707 -139.824 1252.91 LINE MINIMIZER REDUCING GRADIENT FROM 128984 TO 128.984 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 4010.0914 6204.6626 3740.0134 637.4082 -43.5665 2676.9758 0.0000 174767.3046 0.0000 191992.8896 0.0000 191992.8896 191992.8896 0.0000 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 4029.1858 6223.0558 3799.6778 642.3227 -43.5818 2685.7033 0.0000 174726.5229 0.0000 192062.8866 0.0000 192062.8866 192062.8866 0.0000 LINE MINIMIZER BRACKET: DX 0.000404005 0.000404005 DU -11.4228 69.997 DUDX -128984 72525.6 273875 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 4006.2678 6199.8313 3730.7663 636.6666 -43.5602 2674.5934 0.0000 174783.0557 0.0000 191987.6209 0.0000 191987.6209 191987.6209 0.0000 LINE MINIMIZER BRACKET: DX 0.000258663 0.000145341 DU -16.6915 5.2687 DUDX -128984 -11.0475 72525.6 LINE MINIMIZER REDUCING GRADIENT FROM 102284 TO 102.284 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 4017.2534 6207.1349 3757.6881 639.0782 -43.5788 2679.6712 0.0000 174739.1621 0.0000 191996.4091 0.0000 191996.4091 191996.4091 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000551579 DU 0 8.78816 DUDX -102284 -102284 132877 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 4009.2826 6201.9979 3731.0326 636.9174 -43.5688 2676.4161 0.0000 174763.4136 0.0000 191975.4914 0.0000 191975.4914 191975.4914 0.0000 LINE MINIMIZER BRACKET: DX 0.00023862 0.000312959 DU -12.1295 20.9177 DUDX -102284 359.684 132877 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 4008.8614 6201.7133 3730.2186 636.8377 -43.5680 2676.2082 0.0000 174765.3336 0.0000 191975.6049 0.0000 191975.6049 191975.6049 0.0000 LINE MINIMIZER BRACKET: DX 2.3862e-05 0.000312959 DU -0.113489 20.9177 DUDX -9843.31 359.684 132877 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 4009.2393 6201.9687 3730.9433 636.9089 -43.5687 2676.3950 0.0000 174763.6055 0.0000 191975.4920 0.0000 191975.4920 191975.4920 0.0000 LINE MINIMIZER BRACKET: DX 2.3862e-06 0.000312959 DU -0.000671723 20.9177 DUDX -660.113 359.684 132877 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 4009.2704 6201.9897 3731.0074 636.9150 -43.5688 2676.4102 0.0000 174763.4675 0.0000 191975.4914 0.0000 191975.4914 191975.4914 0.0000 LINE MINIMIZER BRACKET: DX 6.69288e-07 0.000312959 DU -3.34938e-05 20.9177 DUDX 73.6581 359.684 132877 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 4009.2826 6201.9979 3731.0326 636.9174 -43.5688 2676.4161 0.0000 174763.4136 0.0000 191975.4914 0.0000 191975.4914 191975.4914 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 112593 TO 112.593 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 4023.5696 6212.7330 3770.3261 639.2399 -43.5799 2681.4863 0.0000 174717.6035 0.0000 192001.3784 0.0000 192001.3784 192001.3784 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000543486 DU 0 25.887 DUDX -112593 -112593 209276 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 4012.0954 6204.4833 3730.5628 636.7816 -43.5733 2677.6942 0.0000 174746.5592 0.0000 191964.6032 0.0000 191964.6032 191964.6032 0.0000 LINE MINIMIZER BRACKET: DX 0.00019096 0.000352527 DU -10.8881 36.7751 DUDX -112593 -955.049 209276 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 4012.8765 6205.0949 3732.1472 636.8685 -43.5741 2677.9897 0.0000 174743.5360 0.0000 191964.9387 0.0000 191964.9387 191964.9387 0.0000 LINE MINIMIZER BRACKET: DX 0.00019096 3.52527e-05 DU -10.8881 0.33542 DUDX -112593 -955.049 20013.3 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 4012.1698 6204.5423 3730.6975 636.7887 -43.5734 2677.7229 0.0000 174746.2559 0.0000 191964.6038 0.0000 191964.6038 191964.6038 0.0000 LINE MINIMIZER BRACKET: DX 0.00019096 3.52527e-06 DU -10.8881 0.000580617 DUDX -112593 -955.049 1137.82 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 4012.1270 6204.5084 3730.6196 636.7846 -43.5734 2677.7064 0.0000 174746.4294 0.0000 191964.6022 0.0000 191964.6022 191964.6022 0.0000 LINE MINIMIZER BRACKET: DX 1.50337e-06 2.0219e-06 DU -0.00106902 0.00164963 DUDX -955.049 -62.653 1137.82 LINE MINIMIZER REDUCING GRADIENT FROM 115764 TO 115.764 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 4026.5510 6209.6731 3765.6210 640.2974 -43.5656 2682.6192 0.0000 174702.6235 0.0000 191983.8196 0.0000 191983.8196 191983.8196 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000560187 DU 0 19.2175 DUDX -115764 -115764 181502 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 4015.4335 6204.9732 3730.4847 637.1858 -43.5711 2679.0567 0.0000 174728.6900 0.0000 191952.2528 0.0000 191952.2528 191952.2528 0.0000 LINE MINIMIZER BRACKET: DX 0.000216065 0.000344122 DU -12.3493 31.5668 DUDX -115764 917.863 181502 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 4014.9754 6204.8408 3729.7141 637.0912 -43.5714 2678.8910 0.0000 174730.4165 0.0000 191952.3577 0.0000 191952.3577 191952.3577 0.0000 LINE MINIMIZER BRACKET: DX 2.16065e-05 0.000344122 DU -0.104837 31.5668 DUDX -10618.8 917.863 181502 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 4015.3864 6204.9591 3730.3999 637.1758 -43.5711 2679.0399 0.0000 174728.8628 0.0000 191952.2527 0.0000 191952.2527 191952.2527 0.0000 LINE MINIMIZER BRACKET: DX 1.94459e-05 2.16065e-06 DU -0.105002 0.000164486 DUDX -10618.8 -234.86 917.863 LINE MINIMIZER REDUCING GRADIENT FROM 101248 TO 101.248 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 4024.5084 6210.4086 3752.2295 644.3339 -43.5733 2686.6748 0.0000 174689.7328 0.0000 191964.3146 0.0000 191964.3146 191964.3146 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000643526 DU 0 12.062 DUDX -101248 -101248 137921 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 4016.7603 6205.5708 3727.4466 639.1703 -43.5729 2681.6579 0.0000 174711.5134 0.0000 191938.5464 0.0000 191938.5464 191938.5464 0.0000 LINE MINIMIZER BRACKET: DX 0.000271501 0.000372025 DU -13.7063 25.7683 DUDX -101248 219.47 137921 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 4016.4605 6205.3988 3726.9383 638.9032 -43.5728 2681.3566 0.0000 174713.1938 0.0000 191938.6783 0.0000 191938.6783 191938.6783 0.0000 LINE MINIMIZER BRACKET: DX 2.71501e-05 0.000372025 DU -0.131955 25.7683 DUDX -9906.94 219.47 137921 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 4016.7287 6205.5525 3727.3878 639.1429 -43.5729 2681.6274 0.0000 174711.6810 0.0000 191938.5473 0.0000 191938.5473 191938.5473 0.0000 LINE MINIMIZER BRACKET: DX 2.71501e-06 0.000372025 DU -0.000962109 25.7683 DUDX -792.874 219.47 137921 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 4016.7543 6205.5673 3727.4352 639.1650 -43.5729 2681.6520 0.0000 174711.5459 0.0000 191938.5468 0.0000 191938.5468 191938.5468 0.0000 LINE MINIMIZER BRACKET: DX 5.19192e-07 0.000372025 DU -0.000431523 25.7683 DUDX 25.8846 219.47 137921 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 4016.7603 6205.5708 3727.4466 639.1703 -43.5729 2681.6579 0.0000 174711.5134 0.0000 191938.5464 0.0000 191938.5464 191938.5464 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 108342 TO 108.342 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 4021.8523 6213.1518 3765.3224 648.0796 -43.6266 2691.8244 0.0000 174677.5293 0.0000 191974.1332 0.0000 191974.1332 191974.1332 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00059157 DU 0 35.5868 DUDX -108342 -108342 224462 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 4016.4067 6206.5096 3723.8792 640.9602 -43.5910 2684.3340 0.0000 174699.8628 0.0000 191928.3616 0.0000 191928.3616 191928.3616 0.0000 LINE MINIMIZER BRACKET: DX 0.000190185 0.000401385 DU -10.1848 45.7716 DUDX -108342 1099.42 224462 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 4016.3575 6206.3520 3723.5513 640.7345 -43.5892 2684.0411 0.0000 174700.9971 0.0000 191928.4442 0.0000 191928.4442 191928.4442 0.0000 LINE MINIMIZER BRACKET: DX 1.90185e-05 0.000401385 DU -0.0826792 45.7716 DUDX -9795.7 1099.42 224462 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 4016.4009 6206.4930 3723.8392 640.9370 -43.5908 2684.3042 0.0000 174699.9770 0.0000 191928.3605 0.0000 191928.3605 191928.3605 0.0000 LINE MINIMIZER BRACKET: DX 1.70991e-05 1.91945e-06 DU -0.0837081 0.00102883 DUDX -9795.7 0.482819 1099.42 LINE MINIMIZER REDUCING GRADIENT FROM 102251 TO 102.251 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 4013.9465 6210.0771 3764.9701 643.7834 -43.6382 2694.2279 0.0000 174669.3414 0.0000 191952.7082 0.0000 191952.7082 191952.7082 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000601393 DU 0 24.3477 DUDX -102251 -102251 176011 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 4013.4605 6206.3504 3724.8406 641.0331 -43.6088 2687.2927 0.0000 174688.3204 0.0000 191917.6890 0.0000 191917.6890 191917.6890 0.0000 LINE MINIMIZER BRACKET: DX 0.000215408 0.000385986 DU -10.6715 35.0193 DUDX -102251 2344.21 176011 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 4013.6512 6206.2936 3724.0175 640.9759 -43.6070 2686.9655 0.0000 174689.4517 0.0000 191917.7483 0.0000 191917.7483 191917.7483 0.0000 LINE MINIMIZER BRACKET: DX 2.15408e-05 0.000385986 DU -0.0592972 35.0193 DUDX -7886.49 2344.21 176011 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 4013.5023 6206.3359 3724.6374 641.0190 -43.6084 2687.2169 0.0000 174688.5796 0.0000 191917.6828 0.0000 191917.6828 191917.6828 0.0000 LINE MINIMIZER BRACKET: DX 1.65872e-05 4.95351e-06 DU -0.0654579 0.00616078 DUDX -7886.49 -3.67708 2344.21 LINE MINIMIZER REDUCING GRADIENT FROM 113126 TO 113.126 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 4011.1930 6216.5279 3753.1397 639.4385 -43.6594 2691.8534 0.0000 174657.0994 0.0000 191925.5925 0.0000 191925.5925 191925.5925 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000523995 DU 0 7.90966 DUDX -113126 -113126 143006 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 4010.3102 6209.3270 3726.4668 639.4003 -43.6319 2688.7032 0.0000 174674.0407 0.0000 191904.6162 0.0000 191904.6162 191904.6162 0.0000 LINE MINIMIZER BRACKET: DX 0.000231154 0.000292842 DU -13.0666 20.9763 DUDX -113126 82.7588 143006 LINE MINIMIZER REDUCING GRADIENT FROM 93549.3 TO 93.5493 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 4011.1862 6218.7856 3757.9769 644.0693 -43.7325 2690.6821 0.0000 174643.0117 0.0000 191921.9792 0.0000 191921.9792 191921.9792 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000607418 DU 0 17.363 DUDX -93549.3 -93549.3 151248 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 4008.7816 6211.7774 3725.9417 640.3221 -43.6715 2688.9703 0.0000 174661.5683 0.0000 191893.6900 0.0000 191893.6900 191893.6900 0.0000 LINE MINIMIZER BRACKET: DX 0.000232627 0.000374791 DU -10.9262 28.2892 DUDX -93549.3 -249.655 151248 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 4008.7515 6212.3084 3727.3144 640.5712 -43.6777 2689.0702 0.0000 174659.6258 0.0000 191893.9638 0.0000 191893.9638 191893.9638 0.0000 LINE MINIMIZER BRACKET: DX 0.000232627 3.74791e-05 DU -10.9262 0.273806 DUDX -93549.3 -249.655 14865.8 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 4008.7759 6211.8288 3726.0607 640.3457 -43.6721 2688.9796 0.0000 174661.3736 0.0000 191893.6923 0.0000 191893.6923 191893.6923 0.0000 LINE MINIMIZER BRACKET: DX 0.000232627 3.74791e-06 DU -10.9262 0.00230205 DUDX -93549.3 -249.655 1261.1 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 4008.7808 6211.7848 3725.9587 640.3255 -43.6716 2688.9716 0.0000 174661.5403 0.0000 191893.6901 0.0000 191893.6901 191893.6901 0.0000 LINE MINIMIZER BRACKET: DX 0.000232627 5.4156e-07 DU -10.9262 0.000135346 DUDX -93549.3 -249.655 -31.369 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 4008.7816 6211.7774 3725.9417 640.3221 -43.6715 2688.9703 0.0000 174661.5683 0.0000 191893.6900 0.0000 191893.6900 191893.6900 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 109008 TO 109.008 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 4011.1528 6224.2371 3750.0919 647.7271 -43.7840 2695.4806 0.0000 174624.4412 0.0000 191909.3465 0.0000 191909.3465 191909.3465 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000505672 DU 0 15.6565 DUDX -109008 -109008 172359 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 4007.8923 6215.3517 3723.4098 642.3338 -43.7164 2691.0523 0.0000 174646.5265 0.0000 191882.8500 0.0000 191882.8500 191882.8500 0.0000 LINE MINIMIZER BRACKET: DX 0.000196908 0.000308764 DU -10.84 26.4965 DUDX -109008 -669.703 172359 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 4007.9625 6216.0601 3724.3801 642.7501 -43.7233 2691.4310 0.0000 174644.2342 0.0000 191883.0948 0.0000 191883.0948 191883.0948 0.0000 LINE MINIMIZER BRACKET: DX 0.000196908 3.08764e-05 DU -10.84 0.244803 DUDX -109008 -669.703 16549.5 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 4007.8968 6215.4207 3723.4899 642.3742 -43.7171 2691.0895 0.0000 174646.2963 0.0000 191882.8503 0.0000 191882.8503 191882.8503 0.0000 LINE MINIMIZER BRACKET: DX 0.000196908 3.08764e-06 DU -10.84 0.000371469 DUDX -109008 -669.703 1049.95 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 4007.8942 6215.3809 3723.4433 642.3509 -43.7167 2691.0680 0.0000 174646.4288 0.0000 191882.8494 0.0000 191882.8494 191882.8494 0.0000 LINE MINIMIZER BRACKET: DX 1.30872e-06 1.77892e-06 DU -0.00058898 0.000960449 DUDX -669.703 59.1183 1049.95 LINE MINIMIZER REDUCING GRADIENT FROM 109275 TO 109.275 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 4014.0712 6223.8747 3746.5331 646.6416 -43.8143 2701.4552 0.0000 174604.0508 0.0000 191892.8125 0.0000 191892.8125 191892.8125 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000487092 DU 0 9.96307 DUDX -109275 -109275 147858 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 4008.5564 6217.8538 3722.6546 643.4464 -43.7588 2694.9857 0.0000 174628.0275 0.0000 191871.7656 0.0000 191871.7656 191871.7656 0.0000 LINE MINIMIZER BRACKET: DX 0.000205147 0.000281946 DU -11.0838 21.0468 DUDX -109275 728.785 147858 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 4008.3633 6217.5345 3722.0332 643.2899 -43.7546 2694.5642 0.0000 174629.8321 0.0000 191871.8626 0.0000 191871.8626 191871.8626 0.0000 LINE MINIMIZER BRACKET: DX 2.05147e-05 0.000281946 DU -0.0970087 21.0468 DUDX -10142.6 728.785 147858 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 4008.5358 6217.8212 3722.5856 643.4302 -43.7584 2694.9433 0.0000 174628.2079 0.0000 191871.7656 0.0000 191871.7656 191871.7656 0.0000 LINE MINIMIZER BRACKET: DX 1.84632e-05 2.05147e-06 DU -0.0970544 4.5716e-05 DUDX -10142.6 -357.348 728.785 LINE MINIMIZER REDUCING GRADIENT FROM 96902 TO 96.902 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 4018.1325 6227.7447 3747.1598 646.3190 -43.8476 2702.3274 0.0000 174583.2714 0.0000 191881.1073 0.0000 191881.1073 191881.1073 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000533105 DU 0 9.34171 DUDX -96902 -96902 131159 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 4010.9446 6220.9710 3722.5202 643.9309 -43.7971 2697.6680 0.0000 174608.6223 0.0000 191860.8599 0.0000 191860.8599 191860.8599 0.0000 LINE MINIMIZER BRACKET: DX 0.000225732 0.000307373 DU -10.9057 20.2474 DUDX -96902 209.048 131159 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 4010.5943 6220.5867 3721.8306 643.8329 -43.7933 2697.3690 0.0000 174610.5447 0.0000 191860.9649 0.0000 191860.9649 191860.9649 0.0000 LINE MINIMIZER BRACKET: DX 2.25732e-05 0.000307373 DU -0.105055 20.2474 DUDX -9480.9 209.048 131159 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 4010.9085 6220.9318 3722.4443 643.9206 -43.7967 2697.6378 0.0000 174608.8144 0.0000 191860.8608 0.0000 191860.8608 191860.8608 0.0000 LINE MINIMIZER BRACKET: DX 2.25732e-06 0.000307373 DU -0.000904092 20.2474 DUDX -759.645 209.048 131159 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 4010.9384 6220.9642 3722.5071 643.9291 -43.7970 2697.6628 0.0000 174608.6554 0.0000 191860.8600 0.0000 191860.8600 191860.8600 0.0000 LINE MINIMIZER BRACKET: DX 3.87072e-07 0.000307373 DU -0.00017861 20.2474 DUDX 42.9493 209.048 131159 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 4010.9446 6220.9710 3722.5202 643.9309 -43.7971 2697.6680 0.0000 174608.6223 0.0000 191860.8599 0.0000 191860.8599 191860.8599 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 95597.2 TO 95.5972 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 4031.1309 6227.8115 3745.8613 646.5930 -43.8775 2698.1740 0.0000 174563.9674 0.0000 191869.6606 0.0000 191869.6606 191869.6606 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000520801 DU 0 8.80069 DUDX -95597.2 -95597.2 128604 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 4017.9640 6222.8630 3722.4325 644.3100 -43.8322 2697.4843 0.0000 174589.0894 0.0000 191850.3108 0.0000 191850.3108 191850.3108 0.0000 LINE MINIMIZER BRACKET: DX 0.000221285 0.000299516 DU -10.549 19.3497 DUDX -95597.2 209.785 128604 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 4017.1584 6222.6064 3721.7725 644.2216 -43.8288 2697.4762 0.0000 174591.0060 0.0000 191850.4124 0.0000 191850.4124 191850.4124 0.0000 LINE MINIMIZER BRACKET: DX 2.21285e-05 0.000299516 DU -0.101539 19.3497 DUDX -9354.33 209.785 128604 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 4017.8824 6222.8366 3722.3598 644.3006 -43.8319 2697.4832 0.0000 174589.2813 0.0000 191850.3120 0.0000 191850.3120 191850.3120 0.0000 LINE MINIMIZER BRACKET: DX 2.21285e-06 0.000299516 DU -0.00117491 19.3497 DUDX -746.329 209.785 128604 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 4017.9524 6222.8592 3722.4221 644.3086 -43.8322 2697.4841 0.0000 174589.1162 0.0000 191850.3105 0.0000 191850.3105 191850.3105 0.0000 LINE MINIMIZER BRACKET: DX 1.8995e-06 3.13353e-07 DU -0.0015479 0.000372994 DUDX -746.329 74.3997 209.785 LINE MINIMIZER REDUCING GRADIENT FROM 102992 TO 102.992 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 4037.5758 6226.4259 3745.3523 643.8095 -43.8890 2697.7229 0.0000 174546.2517 0.0000 191853.2491 0.0000 191853.2491 191853.2491 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000471211 DU 0 2.93867 DUDX -102992 -102992 113764 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 4025.8137 6223.5835 3724.4710 643.3946 -43.8600 2697.2094 0.0000 174568.3477 0.0000 191838.9601 0.0000 191838.9601 191838.9601 0.0000 LINE MINIMIZER BRACKET: DX 0.000222154 0.000249058 DU -11.3504 14.2891 DUDX -102992 460.556 113764 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 4024.9161 6223.4344 3723.5537 643.4309 -43.8573 2697.2059 0.0000 174570.3798 0.0000 191839.0635 0.0000 191839.0635 191839.0635 0.0000 LINE MINIMIZER BRACKET: DX 2.22154e-05 0.000249058 DU -0.103464 14.2891 DUDX -9790.98 460.556 113764 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 4025.7228 6223.5679 3724.3722 643.3977 -43.8597 2697.2088 0.0000 174568.5507 0.0000 191838.9604 0.0000 191838.9604 191838.9604 0.0000 LINE MINIMIZER BRACKET: DX 2.22154e-06 0.000249058 DU -0.000320518 14.2891 DUDX -563.616 460.556 113764 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 4025.7791 6223.5776 3724.4332 643.3958 -43.8599 2697.2092 0.0000 174568.4246 0.0000 191838.9595 0.0000 191838.9595 191838.9595 0.0000 LINE MINIMIZER BRACKET: DX 1.37573e-06 8.45805e-07 DU -0.000856853 0.000536335 DUDX -563.616 70.6497 460.556 LINE MINIMIZER REDUCING GRADIENT FROM 104350 TO 104.35 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 4034.0950 6236.5559 3748.8366 642.7605 -43.9240 2702.4486 0.0000 174528.0921 0.0000 191848.8647 0.0000 191848.8647 191848.8647 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000453931 DU 0 9.90514 DUDX -104350 -104350 149818 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 4027.8832 6227.8864 3724.5348 642.4306 -43.8874 2699.0227 0.0000 174551.2075 0.0000 191829.0778 0.0000 191829.0778 191829.0778 0.0000 LINE MINIMIZER BRACKET: DX 0.000187712 0.000266218 DU -9.88175 19.7869 DUDX -104350 -599.195 149818 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 4028.3334 6228.6184 3725.6785 642.3737 -43.8912 2699.3200 0.0000 174548.8273 0.0000 191829.2602 0.0000 191829.2602 191829.2602 0.0000 LINE MINIMIZER BRACKET: DX 0.000187712 2.66218e-05 DU -9.88175 0.182428 DUDX -104350 -599.195 14280.6 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 4027.9265 6227.9583 3724.6364 642.4240 -43.8878 2699.0519 0.0000 174550.9689 0.0000 191829.0783 0.0000 191829.0783 191829.0783 0.0000 LINE MINIMIZER BRACKET: DX 0.000187712 2.66218e-06 DU -9.88175 0.000509305 DUDX -104350 -599.195 886.982 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 4027.8996 6227.9136 3724.5730 642.4281 -43.8875 2699.0337 0.0000 174551.1177 0.0000 191829.0782 0.0000 191829.0782 191829.0782 0.0000 LINE MINIMIZER BRACKET: DX 0.000187712 1.00895e-06 DU -9.88175 0.000360895 DUDX -104350 -599.195 -35.9901 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 4027.8832 6227.8864 3724.5348 642.4306 -43.8874 2699.0227 0.0000 174551.2075 0.0000 191829.0778 0.0000 191829.0778 191829.0778 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 95392.3 TO 95.3923 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 4025.1864 6237.5165 3739.7452 643.9425 -43.9569 2708.7154 0.0000 174517.9496 0.0000 191829.0987 0.0000 191829.0987 191829.0987 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000487392 DU 0 0.0209136 DUDX -95392.3 -95392.3 96409.4 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 4025.1938 6231.6643 3724.3874 642.4947 -43.9232 2703.5074 0.0000 174534.0787 0.0000 191817.4032 0.0000 191817.4032 191817.4032 0.0000 LINE MINIMIZER BRACKET: DX 0.000243587 0.000243806 DU -11.6746 11.6955 DUDX -95392.3 -244.867 96409.4 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 4025.0715 6232.1564 3725.2202 642.5771 -43.9266 2703.9957 0.0000 174532.4198 0.0000 191817.5140 0.0000 191817.5140 191817.5140 0.0000 LINE MINIMIZER BRACKET: DX 0.000243587 2.43806e-05 DU -11.6746 0.110815 DUDX -95392.3 -244.867 9358.79 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 4025.1804 6231.7126 3724.4637 642.5023 -43.9235 2703.5559 0.0000 174533.9123 0.0000 191817.4037 0.0000 191817.4037 191817.4037 0.0000 LINE MINIMIZER BRACKET: DX 0.000243587 2.43806e-06 DU -11.6746 0.000497633 DUDX -95392.3 -244.867 714.829 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 4025.1901 6231.6775 3724.4080 642.4968 -43.9233 2703.5206 0.0000 174534.0334 0.0000 191817.4031 0.0000 191817.4031 191817.4031 0.0000 LINE MINIMIZER BRACKET: DX 6.64844e-07 1.77321e-06 DU -7.01341e-05 0.000567767 DUDX -244.867 16.8204 714.829 LINE MINIMIZER REDUCING GRADIENT FROM 82525.4 TO 82.5254 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 4025.5906 6243.4873 3745.2883 645.9685 -43.9949 2706.7501 0.0000 174505.8210 0.0000 191828.9109 0.0000 191828.9109 191828.9109 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00054506 DU 0 11.5078 DUDX -82525.4 -82525.4 124851 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 4023.8870 6235.4542 3723.0883 643.1781 -43.9528 2704.4606 0.0000 174522.3144 0.0000 191808.4297 0.0000 191808.4297 191808.4297 0.0000 LINE MINIMIZER BRACKET: DX 0.000217011 0.000328049 DU -8.97336 20.4811 DUDX -82525.4 -86.9993 124851 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 4023.8575 6236.1315 3723.9972 643.3617 -43.9572 2704.6423 0.0000 174520.5992 0.0000 191808.6321 0.0000 191808.6321 191808.6321 0.0000 LINE MINIMIZER BRACKET: DX 0.000217011 3.28049e-05 DU -8.97336 0.202396 DUDX -82525.4 -86.9993 12418.6 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 4023.8821 6235.5207 3723.1661 643.1955 -43.9533 2704.4783 0.0000 174522.1427 0.0000 191808.4320 0.0000 191808.4320 191808.4320 0.0000 LINE MINIMIZER BRACKET: DX 0.000217011 3.28049e-06 DU -8.97336 0.00226616 DUDX -82525.4 -86.9993 1163.46 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 4023.8865 6235.4608 3723.0960 643.1798 -43.9529 2704.4624 0.0000 174522.2973 0.0000 191808.4299 0.0000 191808.4299 191808.4299 0.0000 LINE MINIMIZER BRACKET: DX 0.000217011 3.28049e-07 DU -8.97336 0.000148376 DUDX -82525.4 -86.9993 38.0445 LINE MINIMIZER REDUCING GRADIENT FROM 102669 TO 102.669 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 4031.3040 6242.4986 3744.3333 644.2486 -44.0207 2702.6389 0.0000 174494.7685 0.0000 191815.7712 0.0000 191815.7712 191815.7712 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000428756 DU 0 7.34129 DUDX -102669 -102669 135108 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 4025.5725 6237.5695 3723.5617 643.0637 -43.9830 2703.2804 0.0000 174510.0296 0.0000 191799.0945 0.0000 191799.0945 191799.0945 0.0000 LINE MINIMIZER BRACKET: DX 0.000183736 0.00024502 DU -9.33544 16.6767 DUDX -102669 553.068 135108 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 4025.3036 6237.2977 3722.9239 643.0363 -43.9801 2703.3718 0.0000 174511.2247 0.0000 191799.1779 0.0000 191799.1779 191799.1779 0.0000 LINE MINIMIZER BRACKET: DX 1.83736e-05 0.00024502 DU -0.0834397 16.6767 DUDX -9654.03 553.068 135108 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 4025.5446 6237.5417 3723.4921 643.0605 -43.9827 2703.2893 0.0000 174510.1485 0.0000 191799.0941 0.0000 191799.0941 191799.0941 0.0000 LINE MINIMIZER BRACKET: DX 1.65362e-05 1.83736e-06 DU -0.0838469 0.000407196 DUDX -9654.03 -466.807 553.068 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 4025.5541 6237.5512 3723.5156 643.0616 -43.9828 2703.2863 0.0000 174510.1084 0.0000 191799.0943 0.0000 191799.0943 191799.0943 0.0000 LINE MINIMIZER BRACKET: DX 1.65362e-05 6.22936e-07 DU -0.0838469 0.000202267 DUDX -9654.03 -466.807 -121.015 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 4025.5446 6237.5417 3723.4921 643.0605 -43.9827 2703.2893 0.0000 174510.1485 0.0000 191799.0941 0.0000 191799.0941 191799.0941 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 82870.8 TO 82.8708 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 4030.0199 6243.0001 3743.4110 645.5238 -44.0297 2703.8422 0.0000 174479.8602 0.0000 191801.6273 0.0000 191801.6273 191801.6273 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000520005 DU 0 2.53324 DUDX -82870.8 -82870.8 91979.3 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 4026.3967 6239.1917 3725.2437 643.5903 -44.0060 2703.1685 0.0000 174495.3708 0.0000 191788.9556 0.0000 191788.9556 191788.9556 0.0000 LINE MINIMIZER BRACKET: DX 0.000245567 0.000274438 DU -10.1384 12.6717 DUDX -82870.8 167.675 91979.3 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 4026.2099 6238.9521 3724.4480 643.4860 -44.0038 2703.1500 0.0000 174496.8101 0.0000 191789.0524 0.0000 191789.0524 191789.0524 0.0000 LINE MINIMIZER BRACKET: DX 2.45567e-05 0.000274438 DU -0.0968132 12.6717 DUDX -8102.34 167.675 91979.3 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 4026.3770 6239.1670 3725.1579 643.5794 -44.0058 2703.1664 0.0000 174495.5142 0.0000 191788.9560 0.0000 191788.9560 191788.9560 0.0000 LINE MINIMIZER BRACKET: DX 2.45567e-06 0.000274438 DU -0.000396279 12.6717 DUDX -658.982 167.675 91979.3 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 4026.3917 6239.1854 3725.2217 643.5875 -44.0060 2703.1680 0.0000 174495.4069 0.0000 191788.9551 0.0000 191788.9551 191788.9551 0.0000 LINE MINIMIZER BRACKET: DX 1.82999e-06 6.25675e-07 DU -0.000871266 0.000474987 DUDX -658.982 -42.9434 167.675 LINE MINIMIZER REDUCING GRADIENT FROM 70099.3 TO 70.0993 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 4022.4097 6245.6881 3739.6582 646.8608 -44.0389 2712.7941 0.0000 174463.5731 0.0000 191786.9451 0.0000 191786.9451 191786.9451 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 4028.4037 6259.1992 3804.7855 654.1931 -44.0629 2725.7456 0.0000 174435.4967 0.0000 191863.7610 0.0000 191863.7610 191863.7610 0.0000 LINE MINIMIZER BRACKET: DX 0.000593793 0.000593793 DU -2.01007 76.8159 DUDX -70099.3 63232.9 195078 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 4023.0586 6241.7325 3726.4211 644.7949 -44.0244 2707.8187 0.0000 174478.2258 0.0000 191778.0273 0.0000 191778.0273 191778.0273 0.0000 LINE MINIMIZER BRACKET: DX 0.000311983 0.00028181 DU -10.9279 8.91782 DUDX -70099.3 27.609 63232.9 LINE MINIMIZER REDUCING GRADIENT FROM 90327.2 TO 90.3272 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 4018.8583 6247.0628 3742.1752 647.2201 -44.0492 2717.8267 0.0000 174448.9974 0.0000 191778.0912 0.0000 191778.0912 191778.0912 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000449822 DU 0 0.0639214 DUDX -90327.2 -90327.2 89773 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 4019.7714 6243.6235 3727.3996 645.5354 -44.0379 2712.4450 0.0000 174463.1902 0.0000 191767.9271 0.0000 191767.9271 191767.9271 0.0000 LINE MINIMIZER BRACKET: DX 0.000224558 0.000225264 DU -10.1001 10.164 DUDX -90327.2 213.607 89773 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 4019.9933 6243.3655 3726.6788 645.4189 -44.0367 2711.9494 0.0000 174464.6540 0.0000 191768.0232 0.0000 191768.0232 191768.0232 0.0000 LINE MINIMIZER BRACKET: DX 2.24558e-05 0.000225264 DU -0.0960849 10.164 DUDX -8792.75 213.607 89773 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 4019.7925 6243.5971 3727.3213 645.5233 -44.0378 2712.3951 0.0000 174463.3363 0.0000 191767.9277 0.0000 191767.9277 191767.9277 0.0000 LINE MINIMIZER BRACKET: DX 2.24558e-06 0.000225264 DU -0.000609266 10.164 DUDX -686.44 213.607 89773 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 4019.7760 6243.6177 3727.3823 645.5327 -44.0379 2712.4340 0.0000 174463.2220 0.0000 191767.9268 0.0000 191767.9268 191767.9268 0.0000 LINE MINIMIZER BRACKET: DX 1.75099e-06 4.94582e-07 DU -0.000947062 0.000337796 DUDX -686.44 15.3875 213.607 LINE MINIMIZER REDUCING GRADIENT FROM 87288 TO 87.288 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 4016.3862 6256.3314 3741.5580 647.4356 -44.0850 2714.2660 0.0000 174437.3592 0.0000 191769.2512 0.0000 191769.2512 191769.2512 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00045504 DU 0 1.32444 DUDX -87288 -87288 94194.1 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 4017.0983 6249.0279 3727.0236 645.9428 -44.0619 2712.9538 0.0000 174450.2697 0.0000 191758.2542 0.0000 191758.2542 191758.2542 0.0000 LINE MINIMIZER BRACKET: DX 0.000220178 0.000234862 DU -9.67262 10.9971 DUDX -87288 -302.775 94194.1 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 4016.9270 6249.6872 3727.7784 646.0429 -44.0643 2713.0496 0.0000 174448.9366 0.0000 191758.3575 0.0000 191758.3575 191758.3575 0.0000 LINE MINIMIZER BRACKET: DX 0.000220178 2.34862e-05 DU -9.67262 0.103331 DUDX -87288 -302.775 9073.13 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 4017.0802 6249.0931 3727.0921 645.9523 -44.0621 2712.9630 0.0000 174450.1365 0.0000 191758.2552 0.0000 191758.2552 191758.2552 0.0000 LINE MINIMIZER BRACKET: DX 0.000220178 2.34862e-06 DU -9.67262 0.000981454 DUDX -87288 -302.775 634.004 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 4017.0945 6249.0416 3727.0378 645.9448 -44.0619 2712.9557 0.0000 174450.2422 0.0000 191758.2546 0.0000 191758.2546 191758.2546 0.0000 LINE MINIMIZER BRACKET: DX 0.000220178 4.93368e-07 DU -9.67262 0.000456834 DUDX -87288 -302.775 -106.004 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 4017.0983 6249.0279 3727.0236 645.9428 -44.0619 2712.9538 0.0000 174450.2697 0.0000 191758.2542 0.0000 191758.2542 191758.2542 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 88131.3 TO 88.1313 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 4014.4700 6257.1258 3747.5828 646.5792 -44.1102 2711.2145 0.0000 174426.9651 0.0000 191759.8271 0.0000 191759.8271 191759.8271 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000442933 DU 0 1.57297 DUDX -88131.3 -88131.3 95449 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 4014.7279 6252.1851 3729.8783 645.7522 -44.0863 2711.7589 0.0000 174438.6438 0.0000 191748.8600 0.0000 191748.8600 191748.8600 0.0000 LINE MINIMIZER BRACKET: DX 0.000212888 0.000230045 DU -9.39417 10.9671 DUDX -88131.3 -74.9719 95449 LINE MINIMIZER REDUCING GRADIENT FROM 89915.3 TO 89.9153 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 4012.3002 6262.6711 3746.4320 647.3722 -44.1424 2713.7171 0.0000 174411.3255 0.0000 191749.6758 0.0000 191749.6758 191749.6758 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000425147 DU 0 0.815766 DUDX -89915.3 -89915.3 94219.1 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 4012.3598 6256.6568 3731.2148 646.0796 -44.1149 2712.4021 0.0000 174424.8775 0.0000 191739.4757 0.0000 191739.4757 191739.4757 0.0000 LINE MINIMIZER BRACKET: DX 0.000208132 0.000217015 DU -9.38435 10.2001 DUDX -89915.3 -141.293 94219.1 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 4012.2423 6257.1960 3732.1000 646.1651 -44.1178 2712.5039 0.0000 174423.4859 0.0000 191739.5754 0.0000 191739.5754 191739.5754 0.0000 LINE MINIMIZER BRACKET: DX 0.000208132 2.17015e-05 DU -9.38435 0.0997519 DUDX -89915.3 -141.293 9267.66 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 4012.3469 6256.7101 3731.2970 646.0877 -44.1152 2712.4120 0.0000 174424.7386 0.0000 191739.4772 0.0000 191739.4772 191739.4772 0.0000 LINE MINIMIZER BRACKET: DX 0.000208132 2.17015e-06 DU -9.38435 0.0014995 DUDX -89915.3 -141.293 799.217 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 4012.3585 6256.6621 3731.2230 646.0804 -44.1150 2712.4031 0.0000 174424.8638 0.0000 191739.4759 0.0000 191739.4759 191739.4759 0.0000 LINE MINIMIZER BRACKET: DX 0.000208132 2.17015e-07 DU -9.38435 0.000254189 DUDX -89915.3 -141.293 -47.245 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 4012.3598 6256.6568 3731.2148 646.0796 -44.1149 2712.4021 0.0000 174424.8775 0.0000 191739.4757 0.0000 191739.4757 191739.4757 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 85615.8 TO 85.6158 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 4011.3316 6265.0218 3742.5540 648.4449 -44.1922 2719.8291 0.0000 174392.2224 0.0000 191735.2116 0.0000 191735.2116 191735.2116 0.0000 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 4019.7459 6279.4187 3795.4929 654.2209 -44.2594 2729.9985 0.0000 174362.7026 0.0000 191797.3202 0.0000 191797.3202 191797.3202 0.0000 LINE MINIMIZER BRACKET: DX 0.000439349 0.000439349 DU -4.26409 62.1086 DUDX -85615.8 65983.8 216576 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 4010.6406 6260.6418 3732.4364 646.9925 -44.1597 2716.2604 0.0000 174406.0720 0.0000 191728.8840 0.0000 191728.8840 191728.8840 0.0000 LINE MINIMIZER BRACKET: DX 0.000247843 0.000191506 DU -10.5917 6.32759 DUDX -85615.8 56.9079 65983.8 LINE MINIMIZER REDUCING GRADIENT FROM 85243.6 TO 85.2436 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 4015.3620 6268.2975 3746.1504 651.9819 -44.2296 2723.0387 0.0000 174368.6147 0.0000 191729.2156 0.0000 191729.2156 191729.2156 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000433945 DU 0 0.331597 DUDX -85243.6 -85243.6 86012.7 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 4012.1484 6263.8384 3732.5272 649.0041 -44.1957 2719.2955 0.0000 174387.1364 0.0000 191719.7543 0.0000 191719.7543 191719.7543 0.0000 LINE MINIMIZER BRACKET: DX 0.000215045 0.0002189 DU -9.12965 9.46125 DUDX -85243.6 182.353 86012.7 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 4011.9243 6263.4663 3731.9208 648.7620 -44.1922 2718.9636 0.0000 174388.9973 0.0000 191719.8420 0.0000 191719.8420 191719.8420 0.0000 LINE MINIMIZER BRACKET: DX 2.15045e-05 0.0002189 DU -0.0876941 9.46125 DUDX -8320.34 182.353 86012.7 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 4012.1253 6263.8006 3732.4606 648.9795 -44.1953 2719.2620 0.0000 174387.3226 0.0000 191719.7553 0.0000 191719.7553 191719.7553 0.0000 LINE MINIMIZER BRACKET: DX 2.15045e-06 0.0002189 DU -0.00102352 9.46125 DUDX -667.467 182.353 86012.7 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 4012.1452 6263.8332 3732.5179 649.0007 -44.1956 2719.2909 0.0000 174387.1624 0.0000 191719.7545 0.0000 191719.7545 191719.7545 0.0000 LINE MINIMIZER BRACKET: DX 2.9784e-07 0.0002189 DU -0.000228933 9.46125 DUDX 64.6502 182.353 86012.7 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 4012.1484 6263.8384 3732.5272 649.0041 -44.1957 2719.2955 0.0000 174387.1364 0.0000 191719.7543 0.0000 191719.7543 191719.7543 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 104559 TO 104.559 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 4026.9827 6269.8439 3744.8490 649.9923 -44.2548 2721.1615 0.0000 174346.2669 0.0000 191714.8414 0.0000 191714.8414 191714.8414 0.0000 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 4049.1411 6280.9105 3799.3675 653.9993 -44.3033 2725.6359 0.0000 174308.3145 0.0000 191773.0655 0.0000 191773.0655 191773.0655 0.0000 LINE MINIMIZER BRACKET: DX 0.000349537 0.000349537 DU -4.91288 58.224 DUDX -104559 76474.5 256125 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 4019.8328 6266.6988 3734.4575 649.2032 -44.2311 2720.0605 0.0000 174363.1722 0.0000 191709.1939 0.0000 191709.1939 191709.1939 0.0000 LINE MINIMIZER BRACKET: DX 0.000201902 0.000147634 DU -10.5604 5.64753 DUDX -104559 10.3056 76474.5 LINE MINIMIZER REDUCING GRADIENT FROM 89298.9 TO 89.2989 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 4038.5548 6272.1998 3745.7274 646.5549 -44.2751 2718.4273 0.0000 174321.1944 0.0000 191698.3834 0.0000 191698.3834 191698.3834 0.0000 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 4064.2912 6282.7928 3787.8330 646.5425 -44.3088 2719.2566 0.0000 174282.0959 0.0000 191738.5032 0.0000 191738.5032 191738.5032 0.0000 LINE MINIMIZER BRACKET: DX 0.000405508 0.000405508 DU -10.8105 40.1199 DUDX -89298.9 36111.6 161854 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 4032.4559 6270.1013 3739.3180 647.0471 -44.2635 2718.6490 0.0000 174332.9717 0.0000 191696.2795 0.0000 191696.2795 191696.2795 0.0000 LINE MINIMIZER BRACKET: DX 0.000288865 0.000116643 DU -12.9144 2.10383 DUDX -89298.9 -41.2738 36111.6 LINE MINIMIZER REDUCING GRADIENT FROM 90904.8 TO 90.9048 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 4042.9877 6278.0230 3749.9647 650.5190 -44.2965 2723.2825 0.0000 174293.6467 0.0000 191694.1272 0.0000 191694.1272 191694.1272 0.0000 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 4059.8313 6290.6008 3810.0529 657.3585 -44.3194 2730.3021 0.0000 174257.2431 0.0000 191761.0695 0.0000 191761.0695 191761.0695 0.0000 LINE MINIMIZER BRACKET: DX 0.000394557 0.000394557 DU -2.15233 66.9423 DUDX -90904.8 81162 258806 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 4037.2797 6273.7370 3738.9352 648.4770 -44.2823 2720.8211 0.0000 174311.7118 0.0000 191686.6794 0.0000 191686.6794 191686.6794 0.0000 LINE MINIMIZER BRACKET: DX 0.000209703 0.000184854 DU -9.6001 7.44777 DUDX -90904.8 -331.125 81162 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 4037.7889 6274.1199 3739.5541 648.6481 -44.2838 2721.0440 0.0000 174309.8770 0.0000 191686.7482 0.0000 191686.7482 191686.7482 0.0000 LINE MINIMIZER BRACKET: DX 0.000209703 1.84854e-05 DU -9.6001 0.0687868 DUDX -90904.8 -331.125 7750.01 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 4037.3300 6273.7748 3738.9923 648.4938 -44.2825 2720.8432 0.0000 174311.5284 0.0000 191686.6800 0.0000 191686.6800 191686.6800 0.0000 LINE MINIMIZER BRACKET: DX 0.000209703 1.84854e-06 DU -9.6001 0.000539292 DUDX -90904.8 -331.125 476.287 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 4037.2930 6273.7470 3738.9502 648.4815 -44.2824 2720.8270 0.0000 174311.6630 0.0000 191686.6794 0.0000 191686.6794 191686.6794 0.0000 LINE MINIMIZER BRACKET: DX 4.91357e-07 1.35718e-06 DU -2.89933e-05 0.000568286 DUDX -331.125 -116.521 476.287 LINE MINIMIZER REDUCING GRADIENT FROM 97444.7 TO 97.4447 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 4038.8607 6279.1722 3753.9267 649.9831 -44.3021 2730.4582 0.0000 174274.7219 0.0000 191682.8208 0.0000 191682.8208 191682.8208 0.0000 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 4048.0036 6290.0294 3811.3479 654.0410 -44.3119 2742.6196 0.0000 174240.6743 0.0000 191742.4039 0.0000 191742.4039 191742.4039 0.0000 LINE MINIMIZER BRACKET: DX 0.000365165 0.000365165 DU -3.85864 59.5831 DUDX -97444.7 76324.4 248914 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 4037.2520 6276.1314 3742.0904 649.0067 -44.2947 2725.9236 0.0000 174290.5969 0.0000 191676.7063 0.0000 191676.7063 191676.7063 0.0000 LINE MINIMIZER BRACKET: DX 0.000204787 0.000160379 DU -9.97309 6.11445 DUDX -97444.7 -40.5147 76324.4 LINE MINIMIZER REDUCING GRADIENT FROM 110511 TO 110.511 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 4036.5364 6286.0819 3754.2087 649.1282 -44.3012 2735.2665 0.0000 174254.1375 0.0000 191671.0580 0.0000 191671.0580 191671.0580 0.0000 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 4043.4504 6300.8899 3806.2588 651.9651 -44.2977 2746.9610 0.0000 174220.5653 0.0000 191725.7928 0.0000 191725.7928 191725.7928 0.0000 LINE MINIMIZER BRACKET: DX 0.000319493 0.000319493 DU -5.64835 54.7348 DUDX -110511 76101.7 266875 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 4035.9241 6281.4649 3744.5270 648.7538 -44.2998 2731.1995 0.0000 174268.5866 0.0000 191666.1562 0.0000 191666.1562 191666.1562 0.0000 LINE MINIMIZER BRACKET: DX 0.000189861 0.000129632 DU -10.5501 4.90177 DUDX -110511 -315.981 76101.7 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 4035.9295 6281.8908 3745.2005 648.7712 -44.3000 2731.5891 0.0000 174267.1206 0.0000 191666.2017 0.0000 191666.2017 191666.2017 0.0000 LINE MINIMIZER BRACKET: DX 0.000189861 1.29632e-05 DU -10.5501 0.0454813 DUDX -110511 -315.981 7281.21 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 4035.9241 6281.5071 3744.5914 648.7554 -44.2998 2731.2383 0.0000 174268.4398 0.0000 191666.1564 0.0000 191666.1564 191666.1564 0.0000 LINE MINIMIZER BRACKET: DX 0.000189861 1.29632e-06 DU -10.5501 0.000167075 DUDX -110511 -315.981 443.269 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 4035.9241 6281.4799 3744.5498 648.7544 -44.2998 2731.2133 0.0000 174268.5349 0.0000 191666.1565 0.0000 191666.1565 191666.1565 0.0000 LINE MINIMIZER BRACKET: DX 0.000189861 4.60378e-07 DU -10.5501 0.000343724 DUDX -110511 -315.981 -46.3424 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 4035.9241 6281.4649 3744.5270 648.7538 -44.2998 2731.1995 0.0000 174268.5866 0.0000 191666.1562 0.0000 191666.1562 191666.1562 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 84501.6 TO 84.5016 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 4036.6659 6289.7855 3758.1866 650.3742 -44.2868 2735.5396 0.0000 174234.6657 0.0000 191660.9309 0.0000 191660.9309 191660.9309 0.0000 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 4043.3825 6302.8490 3812.5797 654.7012 -44.2640 2742.5542 0.0000 174203.4788 0.0000 191715.2814 0.0000 191715.2814 191715.2814 0.0000 LINE MINIMIZER BRACKET: DX 0.000415652 0.000415652 DU -5.22534 54.3506 DUDX -84501.6 59299.6 201907 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 4035.6536 6285.7871 3747.5572 649.3768 -44.2934 2733.4333 0.0000 174248.3246 0.0000 191655.8393 0.0000 191655.8393 191655.8393 0.0000 LINE MINIMIZER BRACKET: DX 0.000244178 0.000171474 DU -10.3169 5.09156 DUDX -84501.6 40.1151 59299.6 LINE MINIMIZER REDUCING GRADIENT FROM 106471 TO 106.471 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 4035.4088 6295.2975 3753.3277 652.3047 -44.2570 2737.8177 0.0000 174217.1641 0.0000 191647.0633 0.0000 191647.0633 191647.0633 0.0000 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 4042.4189 6309.7707 3791.1138 657.7031 -44.2113 2744.8764 0.0000 174188.7711 0.0000 191690.4428 0.0000 191690.4428 191690.4428 0.0000 LINE MINIMIZER BRACKET: DX 0.000327215 0.000327215 DU -8.77596 43.3795 DUDX -106471 52890.7 212137 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 4034.7014 6291.6006 3747.8282 651.0587 -44.2701 2736.0745 0.0000 174227.1999 0.0000 191644.1932 0.0000 191644.1932 191644.1932 0.0000 LINE MINIMIZER BRACKET: DX 0.000218656 0.000108559 DU -11.6461 2.87011 DUDX -106471 -20.4779 52890.7 LINE MINIMIZER REDUCING GRADIENT FROM 88255.1 TO 88.2551 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 4035.7065 6300.5954 3759.7057 651.2905 -44.2229 2745.7009 0.0000 174194.0439 0.0000 191642.8200 0.0000 191642.8200 191642.8200 0.0000 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 4045.2621 6314.5017 3816.6285 654.3438 -44.1669 2758.0390 0.0000 174163.7636 0.0000 191708.3719 0.0000 191708.3719 191708.3719 0.0000 LINE MINIMIZER BRACKET: DX 0.00039352 0.00039352 DU -1.37323 65.5519 DUDX -88255.1 81571.6 251259 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 4034.1762 6295.6810 3748.3546 650.8254 -44.2467 2740.7575 0.0000 174209.5888 0.0000 191635.1370 0.0000 191635.1370 191635.1370 0.0000 LINE MINIMIZER BRACKET: DX 0.000204832 0.000188688 DU -9.05626 7.68303 DUDX -88255.1 -78.3924 81571.6 LINE MINIMIZER REDUCING GRADIENT FROM 92488.2 TO 92.4882 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 4038.6884 6295.8508 3767.7579 649.7026 -44.2144 2753.2224 0.0000 174174.8158 0.0000 191635.8235 0.0000 191635.8235 191635.8235 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000374923 DU 0 0.686516 DUDX -92488.2 -92488.2 95373.2 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 4035.4128 6295.1986 3751.7520 649.8660 -44.2319 2746.4848 0.0000 174192.1873 0.0000 191626.6696 0.0000 191626.6696 191626.6696 0.0000 LINE MINIMIZER BRACKET: DX 0.000183822 0.000191101 DU -8.46737 9.15388 DUDX -92488.2 200.958 95373.2 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 4035.2051 6295.1983 3750.8783 649.9264 -44.2335 2745.8792 0.0000 174193.8972 0.0000 191626.7510 0.0000 191626.7510 191626.7510 0.0000 LINE MINIMIZER BRACKET: DX 1.83822e-05 0.000191101 DU -0.0813848 9.15388 DUDX -9021.81 200.958 95373.2 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 4035.3912 6295.1981 3751.6593 649.8717 -44.2321 2746.4239 0.0000 174192.3582 0.0000 191626.6704 0.0000 191626.6704 191626.6704 0.0000 LINE MINIMIZER BRACKET: DX 1.83822e-06 0.000191101 DU -0.000796542 9.15388 DUDX -720.856 200.958 95373.2 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 4035.4094 6295.1985 3751.7372 649.8669 -44.2320 2746.4752 0.0000 174192.2147 0.0000 191626.6700 0.0000 191626.6700 191626.6700 0.0000 LINE MINIMIZER BRACKET: DX 2.912e-07 0.000191101 DU -0.000382909 9.15388 DUDX 54.9336 200.958 95373.2 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 4035.4128 6295.1986 3751.7520 649.8660 -44.2319 2746.4848 0.0000 174192.1873 0.0000 191626.6696 0.0000 191626.6696 191626.6696 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 84876.7 TO 84.8767 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 4041.9958 6297.0427 3760.1835 652.9281 -44.2198 2755.2666 0.0000 174157.8533 0.0000 191621.0502 0.0000 191621.0502 191621.0502 0.0000 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 4054.5889 6303.3258 3806.2187 658.6744 -44.1994 2766.7278 0.0000 174126.1714 0.0000 191671.5075 0.0000 191671.5075 191671.5075 0.0000 LINE MINIMIZER BRACKET: DX 0.000393923 0.000393923 DU -5.61944 50.4573 DUDX -84876.7 56628.3 199631 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 4038.6586 6295.7813 3752.3058 651.3820 -44.2257 2751.4477 0.0000 174171.2603 0.0000 191616.6099 0.0000 191616.6099 191616.6099 0.0000 LINE MINIMIZER BRACKET: DX 0.000236594 0.000157329 DU -10.0597 4.44026 DUDX -84876.7 -110.472 56628.3 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 4038.9497 6295.8758 3752.8233 651.5173 -44.2251 2751.8107 0.0000 174169.9001 0.0000 191616.6517 0.0000 191616.6517 191616.6517 0.0000 LINE MINIMIZER BRACKET: DX 0.000236594 1.57329e-05 DU -10.0597 0.0418071 DUDX -84876.7 -110.472 5546.39 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 4038.6872 6295.7904 3752.3548 651.3953 -44.2256 2751.4838 0.0000 174171.1241 0.0000 191616.6101 0.0000 191616.6101 191616.6101 0.0000 LINE MINIMIZER BRACKET: DX 0.000236594 1.57329e-06 DU -10.0597 0.000178949 DUDX -84876.7 -110.472 455.028 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 4038.6656 6295.7835 3752.3178 651.3853 -44.2257 2751.4566 0.0000 174171.2265 0.0000 191616.6096 0.0000 191616.6096 191616.6096 0.0000 LINE MINIMIZER BRACKET: DX 3.87584e-07 1.1857e-06 DU -0.000253685 0.000432634 DUDX -110.472 28.8381 455.028 LINE MINIMIZER REDUCING GRADIENT FROM 101963 TO 101.963 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 4044.6439 6298.9971 3757.0758 652.7124 -44.1931 2756.6106 0.0000 174139.6785 0.0000 191605.5252 0.0000 191605.5252 191605.5252 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 4055.9086 6306.3087 3788.6617 655.8527 -44.1530 2764.4346 0.0000 174110.6826 0.0000 191637.6958 0.0000 191637.6958 191637.6958 0.0000 LINE MINIMIZER BRACKET: DX 0.000318736 0.000318736 DU -11.0844 32.1706 DUDX -101963 32802.5 169211 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 4042.7171 6297.8445 3753.4486 652.2242 -44.2017 2755.1212 0.0000 174147.1074 0.0000 191604.2613 0.0000 191604.2613 191604.2613 0.0000 LINE MINIMIZER BRACKET: DX 0.000241379 7.73568e-05 DU -12.3483 1.26389 DUDX -101963 -109.74 32802.5 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 4042.8960 6297.9489 3753.7400 652.2682 -44.2009 2755.2631 0.0000 174146.3580 0.0000 191604.2733 0.0000 191604.2733 191604.2733 0.0000 LINE MINIMIZER BRACKET: DX 0.000241379 7.73568e-06 DU -12.3483 0.0120192 DUDX -101963 -109.74 3176.75 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 4042.7349 6297.8548 3753.4770 652.2285 -44.2016 2755.1353 0.0000 174147.0324 0.0000 191604.2614 0.0000 191604.2614 191604.2614 0.0000 LINE MINIMIZER BRACKET: DX 0.000241379 7.73568e-07 DU -12.3483 6.91511e-05 DUDX -101963 -109.74 218.861 LINE MINIMIZER REDUCING GRADIENT FROM 115975 TO 115.975 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 4044.4384 6303.9058 3759.3770 653.1216 -44.1588 2761.6624 0.0000 174117.4205 0.0000 191595.7668 0.0000 191595.7668 191595.7668 0.0000 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 4050.7409 6313.9768 3795.1902 656.1415 -44.1090 2770.8241 0.0000 174090.2934 0.0000 191633.0580 0.0000 191633.0580 191633.0580 0.0000 LINE MINIMIZER BRACKET: DX 0.000272792 0.000272792 DU -8.49458 37.2912 DUDX -115975 53419 219003 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 4043.4174 6301.5661 3754.1993 652.6104 -44.1731 2759.3258 0.0000 174126.5126 0.0000 191593.4583 0.0000 191593.4583 191593.4583 0.0000 LINE MINIMIZER BRACKET: DX 0.000186625 8.61669e-05 DU -10.8031 2.30849 DUDX -115975 112.877 53419 LINE MINIMIZER REDUCING GRADIENT FROM 99553.2 TO 99.5532 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 4042.0904 6310.4823 3757.7309 654.6837 -44.1598 2768.0058 0.0000 174095.9338 0.0000 191584.7671 0.0000 191584.7671 191584.7671 0.0000 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 4045.6821 6323.4038 3789.9721 659.0159 -44.1397 2779.2452 0.0000 174067.7561 0.0000 191620.9355 0.0000 191620.9355 191620.9355 0.0000 LINE MINIMIZER BRACKET: DX 0.000309544 0.000309544 DU -8.6912 36.1684 DUDX -99553.2 43900.5 190382 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 4041.9859 6307.3424 3753.6200 653.8126 -44.1646 2765.0968 0.0000 174105.0107 0.0000 191582.7038 0.0000 191582.7038 191582.7038 0.0000 LINE MINIMIZER BRACKET: DX 0.000215146 9.43979e-05 DU -10.7545 2.06328 DUDX -99553.2 -160.474 43900.5 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 4041.9760 6307.6397 3753.9109 653.8903 -44.1641 2765.3771 0.0000 174104.0941 0.0000 191582.7242 0.0000 191582.7242 191582.7242 0.0000 LINE MINIMIZER BRACKET: DX 0.000215146 9.43979e-06 DU -10.7545 0.0203347 DUDX -99553.2 -160.474 4234.15 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 4041.9847 6307.3720 3753.6479 653.8203 -44.1645 2765.1247 0.0000 174104.9196 0.0000 191582.7047 0.0000 191582.7047 191582.7047 0.0000 LINE MINIMIZER BRACKET: DX 0.000215146 9.43979e-07 DU -10.7545 0.000878085 DUDX -99553.2 -160.474 278.86 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 4041.9858 6307.3454 3753.6228 653.8134 -44.1646 2765.0996 0.0000 174105.0022 0.0000 191582.7046 0.0000 191582.7046 191582.7046 0.0000 LINE MINIMIZER BRACKET: DX 0.000215146 9.43979e-08 DU -10.7545 0.000731057 DUDX -99553.2 -160.474 -116.545 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 4041.9859 6307.3424 3753.6200 653.8126 -44.1646 2765.0968 0.0000 174105.0107 0.0000 191582.7038 0.0000 191582.7038 191582.7038 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 75924.9 TO 75.9249 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 4043.9500 6311.8600 3760.7451 656.4388 -44.1627 2774.2251 0.0000 174073.0211 0.0000 191576.0772 0.0000 191576.0772 191576.0772 0.0000 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 4052.2017 6320.5526 3797.0001 661.1850 -44.1545 2785.7910 0.0000 174043.3703 0.0000 191615.9462 0.0000 191615.9462 191615.9462 0.0000 LINE MINIMIZER BRACKET: DX 0.000393515 0.000393515 DU -6.6266 39.869 DUDX -75924.9 42260.5 160253 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 4042.5327 6309.7704 3754.8141 655.2550 -44.1641 2770.6906 0.0000 174084.2091 0.0000 191573.1078 0.0000 191573.1078 191573.1078 0.0000 LINE MINIMIZER BRACKET: DX 0.00025282 0.000140695 DU -9.59604 2.96944 DUDX -75924.9 -38.0245 42260.5 LINE MINIMIZER REDUCING GRADIENT FROM 98835.6 TO 98.8356 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 4049.0527 6317.0910 3762.4928 655.4013 -44.1603 2777.8537 0.0000 174051.3577 0.0000 191569.0891 0.0000 191569.0891 191569.0891 0.0000 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 4061.7751 6328.7453 3804.2047 657.6090 -44.1503 2787.1927 0.0000 174020.8730 0.0000 191616.2495 0.0000 191616.2495 191616.2495 0.0000 LINE MINIMIZER BRACKET: DX 0.000294812 0.000294812 DU -4.01873 47.1604 DUDX -98835.6 72635.8 247151 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 4045.5564 6313.4840 3755.1559 655.0877 -44.1627 2774.5813 0.0000 174064.9104 0.0000 191564.6131 0.0000 191564.6131 191564.6131 0.0000 LINE MINIMIZER BRACKET: DX 0.000170698 0.000124114 DU -8.49472 4.47599 DUDX -98835.6 -353.247 72635.8 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 4045.8568 6313.8102 3755.6183 655.1026 -44.1625 2774.8916 0.0000 174063.5364 0.0000 191564.6534 0.0000 191564.6534 191564.6534 0.0000 LINE MINIMIZER BRACKET: DX 0.000170698 1.24114e-05 DU -8.49472 0.0403386 DUDX -98835.6 -353.247 6899.35 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 4045.5859 6313.5162 3755.1995 655.0890 -44.1626 2774.6122 0.0000 174064.7729 0.0000 191564.6132 0.0000 191564.6132 191564.6132 0.0000 LINE MINIMIZER BRACKET: DX 0.000170698 1.24114e-06 DU -8.49472 0.000113386 DUDX -98835.6 -353.247 371.369 LINE MINIMIZER REDUCING GRADIENT FROM 89061.5 TO 89.0615 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 4055.2558 6317.5249 3765.5320 651.8666 -44.1645 2779.3394 0.0000 174032.7898 0.0000 191558.1440 0.0000 191558.1440 191558.1440 0.0000 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 4069.3484 6325.3454 3804.0555 650.9042 -44.1604 2786.2809 0.0000 174003.1758 0.0000 191594.9498 0.0000 191594.9498 191594.9498 0.0000 LINE MINIMIZER BRACKET: DX 0.000317772 0.000317772 DU -6.46923 36.8058 DUDX -89061.5 47939.5 183578 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 4051.3590 6315.6882 3758.6470 652.7380 -44.1646 2777.4347 0.0000 174043.7593 0.0000 191555.4615 0.0000 191555.4615 191555.4615 0.0000 LINE MINIMIZER BRACKET: DX 0.000206246 0.000111525 DU -9.15168 2.68245 DUDX -89061.5 117.082 47939.5 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 4050.6978 6315.3997 3757.7572 652.9298 -44.1645 2777.1118 0.0000 174045.8191 0.0000 191555.5509 0.0000 191555.5509 191555.5509 0.0000 LINE MINIMIZER BRACKET: DX 2.06246e-05 0.000111525 DU -0.0893957 2.68245 DUDX -8751.56 117.082 47939.5 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 4051.2920 6315.6586 3758.5526 652.7567 -44.1646 2777.4020 0.0000 174043.9652 0.0000 191555.4626 0.0000 191555.4626 191555.4626 0.0000 LINE MINIMIZER BRACKET: DX 2.06246e-06 0.000111525 DU -0.00109598 2.68245 DUDX -769.417 117.082 47939.5 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 4051.3523 6315.6852 3758.6375 652.7398 -44.1646 2777.4314 0.0000 174043.7803 0.0000 191555.4620 0.0000 191555.4620 191555.4620 0.0000 LINE MINIMIZER BRACKET: DX 2.06246e-07 0.000111525 DU -0.000486949 2.68245 DUDX 28.4369 117.082 47939.5 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 4051.3590 6315.6882 3758.6470 652.7380 -44.1646 2777.4347 0.0000 174043.7593 0.0000 191555.4615 0.0000 191555.4615 191555.4615 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 83245.3 TO 83.2453 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 4057.9313 6320.1311 3761.0741 653.7248 -44.1743 2781.5975 0.0000 174014.7259 0.0000 191545.0104 0.0000 191545.0104 191545.0104 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 4068.5328 6328.4001 3784.1631 656.2883 -44.1784 2787.7465 0.0000 173988.0521 0.0000 191569.0045 0.0000 191569.0045 191569.0045 0.0000 LINE MINIMIZER BRACKET: DX 0.000332419 0.000332419 DU -10.4511 23.9941 DUDX -83245.3 20415.6 123806 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 4056.3212 6318.9560 3758.9438 653.4056 -44.1728 2780.6249 0.0000 174020.2649 0.0000 191544.3436 0.0000 191544.3436 191544.3436 0.0000 LINE MINIMIZER BRACKET: DX 0.000266982 6.54373e-05 DU -11.1179 0.666829 DUDX -83245.3 -29.3053 20415.6 LINE MINIMIZER REDUCING GRADIENT FROM 99138.2 TO 99.1382 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 4059.9403 6327.7420 3757.4811 655.2632 -44.1782 2784.2080 0.0000 173994.5330 0.0000 191534.9894 0.0000 191534.9894 191534.9894 0.0000 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 4068.0379 6340.1762 3778.2346 658.7674 -44.1781 2789.7268 0.0000 173971.1816 0.0000 191561.9464 0.0000 191561.9464 191561.9464 0.0000 LINE MINIMIZER BRACKET: DX 0.000274247 0.000274247 DU -9.35421 26.957 DUDX -99138.2 31533.5 165534 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 4058.6678 6325.2999 3755.8211 654.6677 -44.1774 2783.1754 0.0000 174000.5039 0.0000 191533.9584 0.0000 191533.9584 191533.9584 0.0000 LINE MINIMIZER BRACKET: DX 0.000208375 6.58718e-05 DU -10.3852 1.03096 DUDX -99138.2 -176.755 31533.5 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 4058.7835 6325.5347 3755.9295 654.7230 -44.1775 2783.2737 0.0000 173999.9005 0.0000 191533.9674 0.0000 191533.9674 191533.9674 0.0000 LINE MINIMIZER BRACKET: DX 0.000208375 6.58718e-06 DU -10.3852 0.00899216 DUDX -99138.2 -176.755 2985.52 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 4058.6793 6325.3233 3755.8314 654.6732 -44.1775 2783.1852 0.0000 174000.4434 0.0000 191533.9582 0.0000 191533.9582 191533.9582 0.0000 LINE MINIMIZER BRACKET: DX 6.58718e-07 5.92846e-06 DU -0.000154447 0.00914661 DUDX -176.755 139.387 2985.52 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 4058.6771 6325.3189 3755.8295 654.6722 -44.1775 2783.1834 0.0000 174000.4546 0.0000 191533.9582 0.0000 191533.9582 191533.9582 0.0000 LINE MINIMIZER BRACKET: DX 5.3592e-07 1.22798e-07 DU -0.000167351 1.29034e-05 DUDX -176.755 80.4504 139.387 LINE MINIMIZER REDUCING GRADIENT FROM 76530.6 TO 76.5306 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 4059.1920 6331.4701 3760.5748 654.0341 -44.1659 2787.0838 0.0000 173976.9536 0.0000 191525.1425 0.0000 191525.1425 191525.1425 0.0000 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 4064.2145 6341.2903 3787.0054 655.1256 -44.1493 2792.9602 0.0000 173955.8272 0.0000 191552.2738 0.0000 191552.2738 191552.2738 0.0000 LINE MINIMIZER BRACKET: DX 0.000346819 0.000346819 DU -8.81575 27.1314 DUDX -76530.6 26060 130718 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 4058.6426 6329.5669 3757.3312 654.0324 -44.1693 2785.9148 0.0000 173982.6856 0.0000 191524.0042 0.0000 191524.0042 191524.0042 0.0000 LINE MINIMIZER BRACKET: DX 0.000259034 8.77846e-05 DU -9.95408 1.13833 DUDX -76530.6 -109.879 26060 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 4058.6846 6329.7467 3757.5931 654.0276 -44.1690 2786.0261 0.0000 173982.1060 0.0000 191524.0150 0.0000 191524.0150 191524.0150 0.0000 LINE MINIMIZER BRACKET: DX 0.000259034 8.77846e-06 DU -9.95408 0.0108533 DUDX -76530.6 -109.879 2501.51 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 4058.6466 6329.5848 3757.3568 654.0319 -44.1693 2785.9259 0.0000 173982.6270 0.0000 191524.0037 0.0000 191524.0037 191524.0037 0.0000 LINE MINIMIZER BRACKET: DX 8.77846e-07 7.90062e-06 DU -0.000479736 0.0113331 DUDX -109.879 151.213 2501.51 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 4058.6462 6329.5828 3757.3540 654.0320 -44.1693 2785.9247 0.0000 173982.6339 0.0000 191524.0043 0.0000 191524.0043 191524.0043 0.0000 LINE MINIMIZER BRACKET: DX 9.51277e-08 7.90062e-06 DU -0.000600317 0.0113331 DUDX 122.917 151.213 2501.51 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 4058.6466 6329.5848 3757.3568 654.0319 -44.1693 2785.9259 0.0000 173982.6270 0.0000 191524.0037 0.0000 191524.0037 191524.0037 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 87669 TO 87.669 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 4055.8415 6336.3873 3765.1712 654.3579 -44.1683 2791.0158 0.0000 173960.7660 0.0000 191519.3714 0.0000 191519.3714 191519.3714 0.0000 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 4057.6370 6346.4148 3803.8617 656.5475 -44.1624 2797.8441 0.0000 173941.3464 0.0000 191559.4892 0.0000 191559.4892 191559.4892 0.0000 LINE MINIMIZER BRACKET: DX 0.000296969 0.000296969 DU -4.63225 40.1178 DUDX -87669 58252.7 212808 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 4056.4062 6333.3179 3758.5334 654.0094 -44.1693 2788.8077 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0.0000 173948.7873 0.0000 191507.0348 0.0000 191507.0348 191507.0348 0.0000 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 4052.1383 6346.0147 3789.2528 655.3137 -44.1802 2802.2494 0.0000 173930.9514 0.0000 191531.7401 0.0000 191531.7401 191531.7401 0.0000 LINE MINIMIZER BRACKET: DX 0.000284457 0.000284457 DU -8.97655 24.7054 DUDX -90234 27329.4 146733 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 4052.7132 6336.6740 3760.7955 653.7748 -44.1757 2793.0793 0.0000 173953.2752 0.0000 191506.1364 0.0000 191506.1364 191506.1364 0.0000 LINE MINIMIZER BRACKET: DX 0.000218448 6.60091e-05 DU -9.87494 0.898392 DUDX -90234 -82.6239 27329.4 LINE MINIMIZER REDUCING GRADIENT FROM 83588 TO 83.588 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 4049.2018 6344.3116 3760.7547 653.7772 -44.1650 2798.8132 0.0000 173933.5712 0.0000 191496.2646 0.0000 191496.2646 191496.2646 0.0000 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 4049.8859 6355.2258 3778.5218 655.2565 -44.1497 2806.3195 0.0000 173916.2659 0.0000 191517.3257 0.0000 191517.3257 191517.3257 0.0000 LINE MINIMIZER BRACKET: DX 0.000302702 0.000302702 DU -9.87172 21.0611 DUDX -83588 18462 120655 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 4049.5291 6342.6894 3759.4330 653.6670 -44.1672 2797.6491 0.0000 173936.9594 0.0000 191495.7598 0.0000 191495.7598 191495.7598 0.0000 LINE MINIMIZER BRACKET: DX 0.000247992 5.47097e-05 DU -10.3766 0.504855 DUDX -83588 -20.7426 18462 LINE MINIMIZER REDUCING GRADIENT FROM 71910 TO 71.91 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 4048.5743 6348.6237 3761.7699 654.1839 -44.1556 2801.5396 0.0000 173917.1826 0.0000 191487.7183 0.0000 191487.7183 191487.7183 0.0000 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 4051.4830 6357.7279 3784.6607 656.4426 -44.1396 2807.4528 0.0000 173899.7860 0.0000 191513.4134 0.0000 191513.4134 191513.4134 0.0000 LINE MINIMIZER BRACKET: DX 0.00034645 0.00034645 DU -8.04145 25.695 DUDX -71910 25502.9 122853 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 4048.4552 6346.7655 3759.1598 653.8797 -44.1591 2800.3305 0.0000 173922.1300 0.0000 191486.5615 0.0000 191486.5615 191486.5615 0.0000 LINE MINIMIZER BRACKET: DX 0.000255762 9.06874e-05 DU -9.1983 1.15685 DUDX -71910 3.0876 25502.9 LINE MINIMIZER REDUCING GRADIENT FROM 77842.1 TO 77.8421 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 4051.1053 6347.6199 3767.0644 653.0587 -44.1530 2804.6879 0.0000 173901.4944 0.0000 191480.8777 0.0000 191480.8777 191480.8777 0.0000 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 4058.0098 6351.7410 3798.9185 653.9743 -44.1425 2810.8862 0.0000 173883.1795 0.0000 191512.5669 0.0000 191512.5669 191512.5669 0.0000 LINE MINIMIZER BRACKET: DX 0.000316389 0.000316389 DU -5.68382 31.6892 DUDX -77842.1 41467.9 158520 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 4049.7038 6346.9540 3761.5325 653.1452 -44.1556 2802.9645 0.0000 173908.4345 0.0000 191478.5790 0.0000 191478.5790 191478.5790 0.0000 LINE MINIMIZER BRACKET: DX 0.000206012 0.000110377 DU -7.98251 2.29869 DUDX -77842.1 139.109 41467.9 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 4049.4990 6346.8735 3760.8265 653.1849 -44.1560 2802.6672 0.0000 173909.7611 0.0000 191478.6563 0.0000 191478.6563 191478.6563 0.0000 LINE MINIMIZER BRACKET: DX 2.06012e-05 0.000110377 DU -0.077286 2.29869 DUDX -7606.26 139.109 41467.9 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 4049.6825 6346.9454 3761.4573 653.1488 -44.1557 2802.9344 0.0000 173908.5664 0.0000 191478.5791 0.0000 191478.5791 191478.5791 0.0000 LINE MINIMIZER BRACKET: DX 2.06012e-06 0.000110377 DU -0.000156116 2.29869 DUDX -634.979 139.109 41467.9 LINE MINIMIZER REDUCING GRADIENT FROM 83650.8 TO 83.6508 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 4052.8897 6349.7705 3763.9837 652.0992 -44.1541 2808.7480 0.0000 173886.7836 0.0000 191470.1206 0.0000 191470.1206 191470.1206 0.0000 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 4060.6266 6355.9660 3785.4345 652.5005 -44.1482 2816.2633 0.0000 173867.3170 0.0000 191493.9597 0.0000 191493.9597 191493.9597 0.0000 LINE MINIMIZER BRACKET: DX 0.000294336 0.000294336 DU -8.45858 23.8391 DUDX -83650.8 26114.7 135797 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 4051.7221 6348.7937 3761.6510 652.2169 -44.1548 2807.2143 0.0000 173891.7627 0.0000 191469.2059 0.0000 191469.2059 191469.2059 0.0000 LINE MINIMIZER BRACKET: DX 0.000224271 7.00653e-05 DU -9.37322 0.914649 DUDX -83650.8 -5.12344 26114.7 LINE MINIMIZER REDUCING GRADIENT FROM 80785.6 TO 80.7856 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 4054.7495 6351.7835 3765.0102 652.3934 -44.1582 2814.6856 0.0000 173870.0712 0.0000 191464.5353 0.0000 191464.5353 191464.5353 0.0000 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 4062.0560 6358.2631 3793.9441 654.4185 -44.1575 2824.1146 0.0000 173850.7510 0.0000 191499.3898 0.0000 191499.3898 191499.3898 0.0000 LINE MINIMIZER BRACKET: DX 0.000300514 0.000300514 DU -4.67063 34.8546 DUDX -80785.6 49969.4 182271 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 4053.1008 6350.2333 3760.7158 652.1081 -44.1574 2811.6123 0.0000 173878.0673 0.0000 191461.6800 0.0000 191461.6800 191461.6800 0.0000 LINE MINIMIZER BRACKET: DX 0.000185905 0.00011461 DU -7.52588 2.85525 DUDX -80785.6 -95.8722 49969.4 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 4053.2381 6350.3655 3760.9778 652.1245 -44.1575 2811.9070 0.0000 173877.2526 0.0000 191461.7079 0.0000 191461.7079 191461.7079 0.0000 LINE MINIMIZER BRACKET: DX 0.000185905 1.1461e-05 DU -7.52588 0.0279099 DUDX -80785.6 -95.8722 4899.03 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 4053.1143 6350.2463 3760.7403 652.1096 -44.1574 2811.6416 0.0000 173877.9856 0.0000 191461.6802 0.0000 191461.6802 191461.6802 0.0000 LINE MINIMIZER BRACKET: DX 0.000185905 1.1461e-06 DU -7.52588 0.000152675 DUDX -80785.6 -95.8722 403.493 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 4053.1036 6350.2360 3760.7209 652.1084 -44.1574 2811.6184 0.0000 173878.0503 0.0000 191461.6802 0.0000 191461.6802 191461.6802 0.0000 LINE MINIMIZER BRACKET: DX 0.000185905 2.39821e-07 DU -7.52588 0.000133198 DUDX -80785.6 -95.8722 8.61698 LINE MINIMIZER REDUCING GRADIENT FROM 69354 TO 69.354 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 4055.1102 6353.7874 3763.2219 653.5125 -44.1671 2818.0458 0.0000 173855.3186 0.0000 191454.8291 0.0000 191454.8291 191454.8291 0.0000 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 4061.4490 6361.0046 3786.6195 656.6961 -44.1728 2826.2959 0.0000 173835.0294 0.0000 191482.9217 0.0000 191482.9217 191482.9217 0.0000 LINE MINIMIZER BRACKET: DX 0.00034843 0.00034843 DU -6.85104 28.0926 DUDX -69354 30234.1 131305 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 4054.0536 6352.3252 3760.2612 652.8996 -44.1646 2815.9119 0.0000 173861.9511 0.0000 191453.2381 0.0000 191453.2381 191453.2381 0.0000 LINE MINIMIZER BRACKET: DX 0.000242867 0.000105563 DU -8.44211 1.59107 DUDX -69354 -72.7401 30234.1 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 4054.1416 6352.4563 3760.4710 652.9535 -44.1649 2816.1179 0.0000 173861.2780 0.0000 191453.2534 0.0000 191453.2534 191453.2534 0.0000 LINE MINIMIZER BRACKET: DX 0.000242867 1.05563e-05 DU -8.44211 0.0153374 DUDX -69354 -72.7401 2951.25 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 4054.0622 6352.3382 3760.2813 652.9049 -44.1646 2815.9324 0.0000 173861.8843 0.0000 191453.2388 0.0000 191453.2388 191453.2388 0.0000 LINE MINIMIZER BRACKET: DX 0.000242867 1.05563e-06 DU -8.44211 0.000694866 DUDX -69354 -72.7401 229.599 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 4054.0545 6352.3265 3760.2632 652.9001 -44.1646 2815.9140 0.0000 173861.9445 0.0000 191453.2382 0.0000 191453.2382 191453.2382 0.0000 LINE MINIMIZER BRACKET: DX 0.000242867 1.05563e-07 DU -8.44211 0.000113368 DUDX -69354 -72.7401 -42.506 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 4054.0536 6352.3252 3760.2612 652.8996 -44.1646 2815.9119 0.0000 173861.9511 0.0000 191453.2381 0.0000 191453.2381 191453.2381 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 66002 TO 66.002 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 4059.1301 6356.8559 3765.3266 652.8301 -44.1901 2818.0650 0.0000 173838.6347 0.0000 191446.6522 0.0000 191446.6522 191446.6522 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 4068.8713 6365.2373 3791.0280 654.5062 -44.2116 2822.0559 0.0000 173817.8818 0.0000 191475.3690 0.0000 191475.3690 191475.3690 0.0000 LINE MINIMIZER BRACKET: DX 0.00036594 0.00036594 DU -6.58581 28.7167 DUDX -66002 30112.4 126971 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 4057.0470 6355.0257 3761.5168 652.6639 -44.1826 2817.1994 0.0000 173845.6612 0.0000 191444.9313 0.0000 191444.9313 191444.9313 0.0000 LINE MINIMIZER BRACKET: DX 0.000251416 0.000114524 DU -8.30672 1.7209 DUDX -66002 -45.625 30112.4 LINE MINIMIZER REDUCING GRADIENT FROM 75927.9 TO 75.9279 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 4065.0396 6357.5269 3765.6584 653.1174 -44.2154 2820.1565 0.0000 173822.8442 0.0000 191440.1277 0.0000 191440.1277 191440.1277 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 4077.3946 6364.2242 3793.2912 655.5376 -44.2439 2824.9775 0.0000 173802.7279 0.0000 191473.9090 0.0000 191473.9090 191473.9090 0.0000 LINE MINIMIZER BRACKET: DX 0.000318355 0.000318355 DU -4.80361 33.7812 DUDX -75927.9 45588.7 166616 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 4061.5323 6356.0978 3761.3209 652.7146 -44.2035 2818.8334 0.0000 173831.1023 0.0000 191437.3979 0.0000 191437.3979 191437.3979 0.0000 LINE MINIMIZER BRACKET: DX 0.00019876 0.000119594 DU -7.53343 2.72982 DUDX -75927.9 39.2239 45588.7 LINE MINIMIZER REDUCING GRADIENT FROM 70826.5 TO 70.8265 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 4065.5557 6356.4406 3767.6726 654.3478 -44.2366 2825.8752 0.0000 173809.7698 0.0000 191435.4251 0.0000 191435.4251 191435.4251 0.0000 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 4073.5040 6360.7091 3803.9480 657.9694 -44.2654 2834.7818 0.0000 173791.1639 0.0000 191477.8109 0.0000 191477.8109 191477.8109 0.0000 LINE MINIMIZER BRACKET: DX 0.000342133 0.000342133 DU -1.97284 42.3858 DUDX -70826.5 59294.1 187933 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 4063.2423 6355.8008 3761.0265 653.3542 -44.2221 2822.4422 0.0000 173819.1578 0.0000 191430.8018 0.0000 191430.8018 191430.8018 0.0000 LINE MINIMIZER BRACKET: DX 0.000186228 0.000155905 DU -6.59616 4.62331 DUDX -70826.5 -3.6066 59294.1 LINE MINIMIZER REDUCING GRADIENT FROM 69664.2 TO 69.6642 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 4063.0167 6353.2366 3767.3681 653.7805 -44.2580 2831.4584 0.0000 173799.7627 0.0000 191424.3650 0.0000 191424.3650 191424.3650 0.0000 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 4067.6068 6355.2109 3793.1910 656.0766 -44.2893 2842.5409 0.0000 173783.1536 0.0000 191453.4905 0.0000 191453.4905 191453.4905 0.0000 LINE MINIMIZER BRACKET: DX 0.00035002 0.00035002 DU -6.43678 29.1256 DUDX -69664.2 32617.8 133643 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 4062.5686 6353.5650 3763.1928 653.4393 -44.2470 2828.3564 0.0000 173805.6594 0.0000 191422.5344 0.0000 191422.5344 191422.5344 0.0000 LINE MINIMIZER BRACKET: DX 0.000238106 0.000111913 DU -8.2674 1.83062 DUDX -69664.2 79.6271 32617.8 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 4062.5363 6353.6945 3762.5630 653.3915 -44.2446 2827.7232 0.0000 173806.9511 0.0000 191422.6150 0.0000 191422.6150 191422.6150 0.0000 LINE MINIMIZER BRACKET: DX 2.38106e-05 0.000111913 DU -0.0806701 1.83062 DUDX -6857.7 79.6271 32617.8 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 4062.5644 6353.5770 3763.1257 653.4341 -44.2468 2828.2926 0.0000 173805.7870 0.0000 191422.5341 0.0000 191422.5341 191422.5341 0.0000 LINE MINIMIZER BRACKET: DX 2.14296e-05 2.38106e-06 DU -0.0809689 0.000298803 DUDX -6857.7 -613.766 79.6271 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 4062.5661 6353.5720 3763.1534 653.4363 -44.2469 2828.3191 0.0000 173805.7340 0.0000 191422.5340 0.0000 191422.5340 191422.5340 0.0000 LINE MINIMIZER BRACKET: DX 9.88434e-07 1.39263e-06 DU -6.98947e-05 0.000368697 DUDX -613.766 -325.915 79.6271 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 4062.5668 6353.5700 3763.1643 653.4371 -44.2469 2828.3294 0.0000 173805.7133 0.0000 191422.5339 0.0000 191422.5339 191422.5339 0.0000 LINE MINIMIZER BRACKET: DX 3.8421e-07 1.00842e-06 DU -4.62574e-05 0.000414955 DUDX -325.915 -214.031 79.6271 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 4062.5671 6353.5691 3763.1691 653.4375 -44.2469 2828.3340 0.0000 173805.7039 0.0000 191422.5338 0.0000 191422.5338 191422.5338 0.0000 LINE MINIMIZER BRACKET: DX 1.72522e-07 8.35895e-07 DU -0.000174712 0.000589667 DUDX -214.031 -163.789 79.6271 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 4062.5673 6353.5687 3763.1715 653.4377 -44.2469 2828.3362 0.0000 173805.6992 0.0000 191422.5336 0.0000 191422.5336 191422.5336 0.0000 LINE MINIMIZER BRACKET: DX 8.35895e-08 7.52306e-07 DU -0.0001588 0.000748467 DUDX -163.789 -139.452 79.6271 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 4062.5674 6353.5683 3763.1736 653.4378 -44.2470 2828.3382 0.0000 173805.6950 0.0000 191422.5335 0.0000 191422.5335 191422.5335 0.0000 LINE MINIMIZER BRACKET: DX 7.52306e-08 6.77075e-07 DU -9.91471e-05 0.000847614 DUDX -139.452 -117.54 79.6271 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 4062.5675 6353.5680 3763.1755 653.4380 -44.2470 2828.3401 0.0000 173805.6912 0.0000 191422.5333 0.0000 191422.5333 191422.5333 0.0000 LINE MINIMIZER BRACKET: DX 6.77075e-08 6.09368e-07 DU -0.000228005 0.00107562 DUDX -117.54 -97.821 79.6271 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 4062.5676 6353.5677 3763.1773 653.4381 -44.2470 2828.3417 0.0000 173805.6877 0.0000 191422.5331 0.0000 191422.5331 191422.5331 0.0000 LINE MINIMIZER BRACKET: DX 6.09368e-08 5.48431e-07 DU -0.000143267 0.00121889 DUDX -97.821 -80.0834 79.6271 LINE MINIMIZER REDUCING GRADIENT FROM 66739.2 TO 66.7392 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 4063.6727 6355.8814 3769.2724 654.3022 -44.2751 2833.2598 0.0000 173786.6874 0.0000 191418.8007 0.0000 191418.8007 191418.8007 0.0000 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 4069.7800 6362.6479 3801.7235 657.1996 -44.2985 2839.9090 0.0000 173770.4360 0.0000 191457.3975 0.0000 191457.3975 191457.3975 0.0000 LINE MINIMIZER BRACKET: DX 0.000368776 0.000368776 DU -3.73242 38.5967 DUDX -66739.2 46892.6 162707 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 4062.6167 6354.3907 3763.6150 653.7019 -44.2641 2831.0340 0.0000 173794.1629 0.0000 191415.2570 0.0000 191415.2570 191415.2570 0.0000 LINE MINIMIZER BRACKET: DX 0.000217121 0.000151655 DU -7.2761 3.54367 DUDX -66739.2 -105.114 46892.6 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 4062.6845 6354.5059 3763.9810 653.7465 -44.2652 2831.2437 0.0000 173793.3954 0.0000 191415.2917 0.0000 191415.2917 191415.2917 0.0000 LINE MINIMIZER BRACKET: DX 0.000217121 1.51655e-05 DU -7.2761 0.0346526 DUDX -66739.2 -105.114 4588.25 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 4062.6231 6354.4019 3763.6496 653.7062 -44.2642 2831.0548 0.0000 173794.0861 0.0000 191415.2575 0.0000 191415.2575 191415.2575 0.0000 LINE MINIMIZER BRACKET: DX 0.000217121 1.51655e-06 DU -7.2761 0.000423526 DUDX -66739.2 -105.114 364.05 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 4062.6175 6354.3922 3763.6197 653.7025 -44.2641 2831.0369 0.0000 173794.1524 0.0000 191415.2570 0.0000 191415.2570 191415.2570 0.0000 LINE MINIMIZER BRACKET: DX 2.0736e-07 1.30919e-06 DU -2.92943e-05 0.00045282 DUDX -105.114 -40.9741 364.05 LINE MINIMIZER REDUCING GRADIENT FROM 65906.9 TO 65.9069 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 4065.1689 6358.7076 3767.7589 656.4410 -44.2745 2831.5204 0.0000 173776.8010 0.0000 191412.1234 0.0000 191412.1234 191412.1234 0.0000 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 4072.8724 6367.6085 3798.8388 661.4250 -44.2801 2834.2079 0.0000 173762.2224 0.0000 191452.8948 0.0000 191452.8948 191452.8948 0.0000 LINE MINIMIZER BRACKET: DX 0.000376979 0.000376979 DU -3.13366 40.7715 DUDX -65906.9 49660.9 166683 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 4063.4502 6356.2985 3762.7057 654.9955 -44.2706 2831.0504 0.0000 173783.8990 0.0000 191408.1286 0.0000 191408.1286 191408.1286 0.0000 LINE MINIMIZER BRACKET: DX 0.000215516 0.000161463 DU -7.12842 3.99475 DUDX -65906.9 -119.169 49660.9 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 4063.5799 6356.5017 3762.9887 655.1215 -44.2710 2831.0795 0.0000 173783.1669 0.0000 191408.1671 0.0000 191408.1671 191408.1671 0.0000 LINE MINIMIZER BRACKET: DX 0.000215516 1.61463e-05 DU -7.12842 0.0385325 DUDX -65906.9 -119.169 4841.91 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 4063.4627 6356.3185 3762.7318 655.0079 -44.2706 2831.0531 0.0000 173783.8261 0.0000 191408.1294 0.0000 191408.1294 191408.1294 0.0000 LINE MINIMIZER BRACKET: DX 0.000215516 1.61463e-06 DU -7.12842 0.00082724 DUDX -65906.9 -119.169 376.749 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 4063.4514 6356.3005 3762.7083 654.9967 -44.2706 2831.0506 0.0000 173783.8925 0.0000 191408.1295 0.0000 191408.1295 191408.1295 0.0000 LINE MINIMIZER BRACKET: DX 0.000215516 1.61463e-07 DU -7.12842 0.000871286 DUDX -65906.9 -119.169 -69.588 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 4063.4502 6356.2985 3762.7057 654.9955 -44.2706 2831.0504 0.0000 173783.8990 0.0000 191408.1286 0.0000 191408.1286 191408.1286 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 60424.6 TO 60.4246 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 4065.1388 6361.4347 3766.1213 656.7308 -44.2809 2831.6006 0.0000 173767.1107 0.0000 191403.8560 0.0000 191403.8560 191403.8560 0.0000 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 4071.7766 6371.4502 3794.7776 660.6923 -44.2861 2834.1704 0.0000 173753.1180 0.0000 191441.6992 0.0000 191441.6992 191441.6992 0.0000 LINE MINIMIZER BRACKET: DX 0.000416817 0.000416817 DU -4.27261 37.8432 DUDX -60424.6 40093.6 141781 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 4063.8789 6358.8055 3761.7482 655.7739 -44.2774 2831.1472 0.0000 173773.4600 0.0000 191400.5363 0.0000 191400.5363 191400.5363 0.0000 LINE MINIMIZER BRACKET: DX 0.000250842 0.000165974 DU -7.59227 3.31966 DUDX -60424.6 -60.2917 40093.6 LINE MINIMIZER REDUCING GRADIENT FROM 67315.1 TO 67.3151 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 4063.0974 6362.7474 3768.6241 656.0147 -44.2914 2836.2464 0.0000 173754.8851 0.0000 191397.3238 0.0000 191397.3238 191397.3238 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 4067.6971 6371.7221 3803.4618 658.2349 -44.3004 2843.2839 0.0000 173739.1248 0.0000 191439.2242 0.0000 191439.2242 191439.2242 0.0000 LINE MINIMIZER BRACKET: DX 0.000378529 0.000378529 DU -3.21249 41.9004 DUDX -67315.1 50745.6 170916 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 4062.7817 6360.4433 3762.2800 655.6697 -44.2860 2833.8353 0.0000 173762.5024 0.0000 191393.2264 0.0000 191393.2264 191393.2264 0.0000 LINE MINIMIZER BRACKET: DX 0.000216382 0.000162147 DU -7.30994 4.09745 DUDX -67315.1 -121.01 50745.6 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 4062.7693 6360.6322 3762.6839 655.6879 -44.2866 2834.0608 0.0000 173761.7180 0.0000 191393.2656 0.0000 191393.2656 191393.2656 0.0000 LINE MINIMIZER BRACKET: DX 0.000216382 1.62147e-05 DU -7.30994 0.03922 DUDX -67315.1 -121.01 4943.93 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 4062.7800 6360.4618 3762.3181 655.6714 -44.2860 2833.8577 0.0000 173762.4237 0.0000 191393.2266 0.0000 191393.2266 191393.2266 0.0000 LINE MINIMIZER BRACKET: DX 0.000216382 1.62147e-06 DU -7.30994 0.000243958 DUDX -67315.1 -121.01 385.251 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 4062.7813 6360.4474 3762.2885 655.6701 -44.2860 2833.8403 0.0000 173762.4845 0.0000 191393.2261 0.0000 191393.2261 191393.2261 0.0000 LINE MINIMIZER BRACKET: DX 3.61397e-07 1.26007e-06 DU -0.000330972 0.00057493 DUDX -121.01 -8.17548 385.251 LINE MINIMIZER REDUCING GRADIENT FROM 74542.4 TO 74.5424 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 4062.6498 6361.5385 3770.0153 655.6073 -44.2923 2841.6160 0.0000 173741.8270 0.0000 191388.9616 0.0000 191388.9616 191388.9616 0.0000 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 4067.5716 6367.9313 3802.6917 657.6231 -44.2933 2851.9339 0.0000 173724.1103 0.0000 191427.5687 0.0000 191427.5687 191427.5687 0.0000 LINE MINIMIZER BRACKET: DX 0.000345818 0.000345818 DU -4.26448 38.6071 DUDX -74542.4 49659.9 173740 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 4062.1097 6360.4677 3763.8837 655.3802 -44.2904 2838.2089 0.0000 173749.7576 0.0000 191385.5175 0.0000 191385.5175 191385.5175 0.0000 LINE MINIMIZER BRACKET: DX 0.000207305 0.000138513 DU -7.70857 3.44409 DUDX -74542.4 54.599 49659.9 LINE MINIMIZER REDUCING GRADIENT FROM 64138.8 TO 64.1388 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 4065.6043 6365.1668 3773.4543 656.6263 -44.2767 2842.9899 0.0000 173726.1674 0.0000 191385.7323 0.0000 191385.7323 191385.7323 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000404775 DU 0 0.214763 DUDX -64138.8 -64138.8 65332.8 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 4063.2012 6362.1338 3764.3634 655.6676 -44.2843 2840.3123 0.0000 173737.6785 0.0000 191379.0726 0.0000 191379.0726 191379.0726 0.0000 LINE MINIMIZER BRACKET: DX 0.000200727 0.000204048 DU -6.44493 6.6597 DUDX -64138.8 -37.0863 65332.8 LINE MINIMIZER REDUCING GRADIENT FROM 60928.6 TO 60.9286 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 4068.6847 6367.3155 3768.6519 657.8736 -44.2628 2841.6593 0.0000 173714.0737 0.0000 191373.9958 0.0000 191373.9958 191373.9958 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 4079.9092 6378.2066 3795.0720 662.2740 -44.2358 2845.6736 0.0000 173693.7206 0.0000 191410.6201 0.0000 191410.6201 191410.6201 0.0000 LINE MINIMIZER BRACKET: DX 0.000425798 0.000425798 DU -5.07675 36.6243 DUDX -60928.6 37051.5 135012 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 4065.9488 6364.6866 3764.3862 656.7789 -44.2716 2840.8503 0.0000 173722.6316 0.0000 191371.0109 0.0000 191371.0109 191371.0109 0.0000 LINE MINIMIZER BRACKET: DX 0.00026473 0.000161068 DU -8.06168 2.98493 DUDX -60928.6 2.26296 37051.5 LINE MINIMIZER REDUCING GRADIENT FROM 61736.9 TO 61.7369 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 4068.2774 6372.4578 3772.6473 657.9381 -44.2738 2844.8561 0.0000 173699.1865 0.0000 191371.0895 0.0000 191371.0895 191371.0895 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000420446 DU 0 0.0785883 DUDX -61736.9 -61736.9 62363.4 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 4066.4496 6367.8625 3764.3343 657.0497 -44.2733 2842.5644 0.0000 173710.5406 0.0000 191364.5277 0.0000 191364.5277 191364.5277 0.0000 LINE MINIMIZER BRACKET: DX 0.000209588 0.000210858 DU -6.48317 6.56176 DUDX -61736.9 -68.5071 62363.4 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 4066.5723 6368.2588 3764.7878 657.1108 -44.2734 2842.7674 0.0000 173709.3684 0.0000 191364.5920 0.0000 191364.5920 191364.5920 0.0000 LINE MINIMIZER BRACKET: DX 0.000209588 2.10858e-05 DU -6.48317 0.0642802 DUDX -61736.9 -68.5071 6157.73 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 4066.4613 6367.9015 3764.3759 657.0555 -44.2734 2842.5844 0.0000 173710.4224 0.0000 191364.5276 0.0000 191364.5276 191364.5276 0.0000 LINE MINIMIZER BRACKET: DX 2.10858e-06 1.89772e-05 DU -5.90267e-05 0.0643392 DUDX -68.5071 553.934 6157.73 LINE MINIMIZER REDUCING GRADIENT FROM 67170 TO 67.17 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 4065.1000 6374.7028 3772.0216 656.5978 -44.2761 2850.6448 0.0000 173686.1355 0.0000 191360.9264 0.0000 191360.9264 191360.9264 0.0000 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 4068.9279 6387.0865 3806.7184 658.3961 -44.2738 2861.3507 0.0000 173665.1794 0.0000 191403.3853 0.0000 191403.3853 191403.3853 0.0000 LINE MINIMIZER BRACKET: DX 0.00038433 0.00038433 DU -3.60128 42.4589 DUDX -67170 49472.2 172529 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 4065.0592 6371.1623 3765.6093 656.5183 -44.2756 2846.9518 0.0000 173695.9467 0.0000 191356.9720 0.0000 191356.9720 191356.9720 0.0000 LINE MINIMIZER BRACKET: DX 0.000222766 0.000161564 DU -7.55569 3.95441 DUDX -67170 -339.452 49472.2 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 4065.0229 6371.4719 3766.0387 656.5084 -44.2757 2847.3007 0.0000 173694.9393 0.0000 191357.0063 0.0000 191357.0063 191357.0063 0.0000 LINE MINIMIZER BRACKET: DX 0.000222766 1.61564e-05 DU -7.55569 0.0343787 DUDX -67170 -339.452 4589.6 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 4065.0551 6371.1928 3765.6501 656.5172 -44.2756 2846.9865 0.0000 173695.8450 0.0000 191356.9711 0.0000 191356.9711 191356.9711 0.0000 LINE MINIMIZER BRACKET: DX 1.61564e-06 1.45408e-05 DU -0.000850236 0.035229 DUDX -339.452 152.919 4589.6 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 4065.0556 6371.1894 3765.6455 656.5173 -44.2756 2846.9826 0.0000 173695.8566 0.0000 191356.9713 0.0000 191356.9713 191356.9713 0.0000 LINE MINIMIZER BRACKET: DX 1.81885e-07 1.45408e-05 DU -0.000202514 0.035229 DUDX 97.4825 152.919 4589.6 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 4065.0551 6371.1928 3765.6501 656.5172 -44.2756 2846.9865 0.0000 173695.8450 0.0000 191356.9711 0.0000 191356.9711 191356.9711 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 62056.8 TO 62.0568 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 4065.2308 6373.9830 3779.8480 657.3330 -44.2657 2854.5059 0.0000 173672.4039 0.0000 191359.0388 0.0000 191359.0388 191359.0388 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000420871 DU 0 2.0677 DUDX -62056.8 -62056.8 72721.6 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 4064.4754 6371.7964 3767.6182 656.5660 -44.2717 2850.1370 0.0000 173684.5627 0.0000 191350.8841 0.0000 191350.8841 191350.8841 0.0000 LINE MINIMIZER BRACKET: DX 0.000194998 0.000225873 DU -6.08702 8.15473 DUDX -62056.8 -244.132 72721.6 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 4064.4815 6371.9432 3768.3573 656.6082 -44.2712 2850.5386 0.0000 173683.3026 0.0000 191350.9601 0.0000 191350.9601 191350.9601 0.0000 LINE MINIMIZER BRACKET: DX 0.000194998 2.25873e-05 DU -6.08702 0.0760401 DUDX -62056.8 -244.132 6981.88 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 4064.4753 6371.8103 3767.6873 656.5699 -44.2717 2850.1768 0.0000 173684.4363 0.0000 191350.8843 0.0000 191350.8843 191350.8843 0.0000 LINE MINIMIZER BRACKET: DX 0.000194998 2.25873e-06 DU -6.08702 0.000235856 DUDX -62056.8 -244.132 477.745 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 4064.4753 6371.8013 3767.6423 656.5673 -44.2717 2850.1510 0.0000 173684.5183 0.0000 191350.8839 0.0000 191350.8839 191350.8839 0.0000 LINE MINIMIZER BRACKET: DX 7.91027e-07 1.4677e-06 DU -0.000204816 0.000440673 DUDX -244.132 8.65997 477.745 LINE MINIMIZER REDUCING GRADIENT FROM 70448.1 TO 70.4481 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 4067.5460 6378.3018 3771.3317 658.4811 -44.2668 2853.1253 0.0000 173661.4236 0.0000 191345.9426 0.0000 191345.9426 191345.9426 0.0000 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 4075.9469 6390.2400 3797.6520 662.4466 -44.2577 2858.4241 0.0000 173641.4909 0.0000 191381.9427 0.0000 191381.9427 191381.9427 0.0000 LINE MINIMIZER BRACKET: DX 0.000353052 0.000353052 DU -4.94123 36.0001 DUDX -70448.1 43165.3 161735 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 4065.7813 6375.2088 3767.3229 657.5192 -44.2692 2851.7427 0.0000 173669.7825 0.0000 191343.0883 0.0000 191343.0883 191343.0883 0.0000 LINE MINIMIZER BRACKET: DX 0.000219748 0.000133304 DU -7.79562 2.85438 DUDX -70448.1 -238.369 43165.3 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 4065.9243 6375.4832 3767.5798 657.6023 -44.2690 2851.8665 0.0000 173668.9271 0.0000 191343.1143 0.0000 191343.1143 191343.1143 0.0000 LINE MINIMIZER BRACKET: DX 0.000219748 1.33304e-05 DU -7.79562 0.0260476 DUDX -70448.1 -238.369 4072.7 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 4065.7953 6375.2359 3767.3472 657.5274 -44.2692 2851.7550 0.0000 173669.6972 0.0000 191343.0887 0.0000 191343.0887 191343.0887 0.0000 LINE MINIMIZER BRACKET: DX 0.000219748 1.33304e-06 DU -7.79562 0.000483347 DUDX -70448.1 -238.369 192.472 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 4065.7841 6375.2141 3767.3277 657.5208 -44.2692 2851.7452 0.0000 173669.7659 0.0000 191343.0886 0.0000 191343.0886 191343.0886 0.0000 LINE MINIMIZER BRACKET: DX 0.000219748 2.64373e-07 DU -7.79562 0.00033828 DUDX -70448.1 -238.369 -152.932 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 4065.7813 6375.2088 3767.3229 657.5192 -44.2692 2851.7427 0.0000 173669.7825 0.0000 191343.0883 0.0000 191343.0883 191343.0883 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 52089.4 TO 52.0894 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 4070.7398 6381.1081 3771.0379 659.1603 -44.2744 2851.6604 0.0000 173647.2298 0.0000 191336.6618 0.0000 191336.6618 191336.6618 0.0000 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 4080.4316 6391.9656 3792.4176 662.5706 -44.2761 2853.8517 0.0000 173627.6350 0.0000 191364.5960 0.0000 191364.5960 191364.5960 0.0000 LINE MINIMIZER BRACKET: DX 0.000447724 0.000447724 DU -6.42641 27.9342 DUDX -52089.4 23647.6 101501 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 4068.7034 6378.7419 3767.9980 658.4600 -44.2731 2851.4510 0.0000 173653.9421 0.0000 191335.0233 0.0000 191335.0233 191335.0233 0.0000 LINE MINIMIZER BRACKET: DX 0.000308417 0.000139306 DU -8.06493 1.63852 DUDX -52089.4 -94.9523 23647.6 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 4068.8868 6378.9570 3768.2252 658.5223 -44.2733 2851.4622 0.0000 173653.2585 0.0000 191335.0386 0.0000 191335.0386 191335.0386 0.0000 LINE MINIMIZER BRACKET: DX 0.000308417 1.39306e-05 DU -8.06493 0.0153044 DUDX -52089.4 -94.9523 2270.99 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 4068.7216 6378.7632 3768.0199 658.4662 -44.2731 2851.4520 0.0000 173653.8739 0.0000 191335.0236 0.0000 191335.0236 191335.0236 0.0000 LINE MINIMIZER BRACKET: DX 0.000308417 1.39306e-06 DU -8.06493 0.000257506 DUDX -52089.4 -94.9523 141.572 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 4068.7065 6378.7455 3768.0017 658.4610 -44.2731 2851.4512 0.0000 173653.9310 0.0000 191335.0238 0.0000 191335.0238 191335.0238 0.0000 LINE MINIMIZER BRACKET: DX 0.000308417 2.36372e-07 DU -8.06493 0.000513327 DUDX -52089.4 -94.9523 -54.8216 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 4068.7034 6378.7419 3767.9980 658.4600 -44.2731 2851.4510 0.0000 173653.9421 0.0000 191335.0233 0.0000 191335.0233 191335.0233 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 58897.3 TO 58.8973 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 4072.0475 6382.2059 3779.3476 659.3104 -44.2894 2854.4016 0.0000 173633.6617 0.0000 191336.6852 0.0000 191336.6852 191336.6852 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000373128 DU 0 1.66191 DUDX -58897.3 -58897.3 68180.3 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 4069.7049 6379.8295 3769.2592 658.6017 -44.2810 2852.6119 0.0000 173644.1768 0.0000 191329.9030 0.0000 191329.9030 191329.9030 0.0000 LINE MINIMIZER BRACKET: DX 0.000173447 0.000199681 DU -5.12035 6.78226 DUDX -58897.3 -128.233 68180.3 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 4069.8817 6380.0129 3769.8509 658.6463 -44.2819 2852.7687 0.0000 173643.0896 0.0000 191329.9682 0.0000 191329.9682 191329.9682 0.0000 LINE MINIMIZER BRACKET: DX 0.000173447 1.99681e-05 DU -5.12035 0.0652452 DUDX -58897.3 -128.233 6666 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 4069.7220 6379.8473 3769.3142 658.6059 -44.2811 2852.6274 0.0000 173644.0675 0.0000 191329.9031 0.0000 191329.9031 191329.9031 0.0000 LINE MINIMIZER BRACKET: DX 0.000173447 1.99681e-06 DU -5.12035 0.000163925 DUDX -58897.3 -128.233 550.769 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 4069.7101 6379.8349 3769.2759 658.6030 -44.2811 2852.6166 0.0000 173644.1432 0.0000 191329.9026 0.0000 191329.9026 191329.9026 0.0000 LINE MINIMIZER BRACKET: DX 6.08712e-07 1.38809e-06 DU -0.000354049 0.000517975 DUDX -128.233 78.7435 550.769 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 4069.7096 6379.8343 3769.2742 658.6028 -44.2811 2852.6161 0.0000 173644.1466 0.0000 191329.9027 0.0000 191329.9027 191329.9027 0.0000 LINE MINIMIZER BRACKET: DX 6.08712e-08 1.38809e-06 DU -8.21563e-05 0.000517975 DUDX 58.0469 78.7435 550.769 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 4069.7101 6379.8349 3769.2759 658.6030 -44.2811 2852.6166 0.0000 173644.1432 0.0000 191329.9026 0.0000 191329.9026 191329.9026 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 71397.1 TO 71.3971 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 4070.3312 6384.1653 3773.8538 658.7261 -44.2929 2857.5202 0.0000 173624.5134 0.0000 191324.8171 0.0000 191324.8171 191324.8171 0.0000 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 4075.0314 6392.5603 3797.1774 660.4280 -44.3022 2864.0926 0.0000 173607.5386 0.0000 191352.5259 0.0000 191352.5259 191352.5259 0.0000 LINE MINIMIZER BRACKET: DX 0.000293087 0.000293087 DU -5.08557 27.7088 DUDX -71397.1 37550.2 152369 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 4069.6664 6382.2268 3770.2355 658.5079 -44.2891 2855.6628 0.0000 173630.9457 0.0000 191322.9560 0.0000 191322.9560 191322.9560 0.0000 LINE MINIMIZER BRACKET: DX 0.000192859 0.000100229 DU -6.94663 1.86106 DUDX -71397.1 -298.893 37550.2 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 4069.7117 6382.3992 3770.4999 658.5214 -44.2895 2855.8400 0.0000 173630.2888 0.0000 191322.9714 0.0000 191322.9714 191322.9714 0.0000 LINE MINIMIZER BRACKET: DX 0.000192859 1.00229e-05 DU -6.94663 0.015443 DUDX -71397.1 -298.893 3455.73 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 4069.6707 6382.2438 3770.2610 658.5091 -44.2892 2855.6804 0.0000 173630.8792 0.0000 191322.9552 0.0000 191322.9552 191322.9552 0.0000 LINE MINIMIZER BRACKET: DX 1.00229e-06 9.02058e-06 DU -0.000819369 0.0162624 DUDX -298.893 76.2823 3455.73 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 4069.6703 6382.2421 3770.2584 658.5090 -44.2892 2855.6787 0.0000 173630.8865 0.0000 191322.9559 0.0000 191322.9559 191322.9559 0.0000 LINE MINIMIZER BRACKET: DX 1.00229e-07 9.02058e-06 DU -0.000738313 0.0162624 DUDX 38.7599 76.2823 3455.73 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 4069.6707 6382.2438 3770.2610 658.5091 -44.2892 2855.6804 0.0000 173630.8792 0.0000 191322.9552 0.0000 191322.9552 191322.9552 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 53726 TO 53.726 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 4070.1065 6385.8288 3773.9874 659.3127 -44.2796 2859.5657 0.0000 173612.1164 0.0000 191316.6380 0.0000 191316.6380 191316.6380 0.0000 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 4073.7842 6392.9664 3792.4570 661.4889 -44.2679 2865.0470 0.0000 173595.8578 0.0000 191337.3333 0.0000 191337.3333 191337.3333 0.0000 LINE MINIMIZER BRACKET: DX 0.000367306 0.000367306 DU -6.31719 20.6954 DUDX -53726 19499.2 93247.1 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 4069.6788 6384.5304 3771.5517 658.9650 -44.2823 2858.3826 0.0000 173616.8622 0.0000 191315.6884 0.0000 191315.6884 191315.6884 0.0000 LINE MINIMIZER BRACKET: DX 0.000269723 9.75829e-05 DU -7.26677 0.949574 DUDX -53726 -35.9447 19499.2 LINE MINIMIZER REDUCING GRADIENT FROM 65850.6 TO 65.8506 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 4071.1190 6391.7275 3773.4222 660.6728 -44.2892 2860.5305 0.0000 173597.8275 0.0000 191311.0104 0.0000 191311.0104 191311.0104 0.0000 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 4075.2722 6402.0228 3792.8819 663.7833 -44.2942 2864.1296 0.0000 173581.1343 0.0000 191334.9299 0.0000 191334.9299 191334.9299 0.0000 LINE MINIMIZER BRACKET: DX 0.000286519 0.000286519 DU -4.67796 23.9195 DUDX -65850.6 33375.4 133806 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 4070.3386 6388.9661 3770.8358 659.9429 -44.2871 2859.6525 0.0000 173603.9597 0.0000 191309.4085 0.0000 191309.4085 191309.4085 0.0000 LINE MINIMIZER BRACKET: DX 0.000190319 9.61997e-05 DU -6.2799 1.60194 DUDX -65850.6 -50.4183 33375.4 LINE MINIMIZER REDUCING GRADIENT FROM 59950.8 TO 59.9508 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 4071.3866 6397.3676 3771.4282 661.5182 -44.3081 2861.9075 0.0000 173584.7823 0.0000 191304.0823 0.0000 191304.0823 191304.0823 0.0000 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 4075.1550 6408.6175 3787.1281 664.3192 -44.3276 2865.5974 0.0000 173567.7958 0.0000 191324.2855 0.0000 191324.2855 191324.2855 0.0000 LINE MINIMIZER BRACKET: DX 0.000299454 0.000299454 DU -5.32621 20.2032 DUDX -59950.8 24606.2 110592 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 4070.8071 6394.6364 3769.7042 660.9348 -44.3021 2861.1092 0.0000 173590.1279 0.0000 191303.0173 0.0000 191303.0173 191303.0173 0.0000 LINE MINIMIZER BRACKET: DX 0.000212547 8.69069e-05 DU -6.39116 1.06495 DUDX -59950.8 -77.6286 24606.2 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 4070.8548 6394.8987 3769.8193 660.9885 -44.3027 2861.1837 0.0000 173589.5846 0.0000 191303.0269 0.0000 191303.0269 191303.0269 0.0000 LINE MINIMIZER BRACKET: DX 0.000212547 8.69069e-06 DU -6.39116 0.00950861 DUDX -59950.8 -77.6286 2385.14 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 4070.8117 6394.6625 3769.7151 660.9401 -44.3022 2861.1166 0.0000 173590.0736 0.0000 191303.0175 0.0000 191303.0175 191303.0175 0.0000 LINE MINIMIZER BRACKET: DX 0.000212547 8.69069e-07 DU -6.39116 0.000139784 DUDX -59950.8 -77.6286 168.594 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 4070.8078 6394.6406 3769.7059 660.9357 -44.3021 2861.1104 0.0000 173590.1188 0.0000 191303.0171 0.0000 191303.0171 191303.0171 0.0000 LINE MINIMIZER BRACKET: DX 1.41452e-07 7.27617e-07 DU -0.000221979 0.000361763 DUDX -77.6286 -37.5562 168.594 LINE MINIMIZER REDUCING GRADIENT FROM 69040.6 TO 69.0406 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 4072.3460 6401.7519 3771.6117 661.2432 -44.3160 2864.1319 0.0000 173572.0667 0.0000 191298.8354 0.0000 191298.8354 191298.8354 0.0000 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 4076.4087 6411.4840 3789.7833 662.6259 -44.3286 2868.4182 0.0000 173556.1111 0.0000 191320.5027 0.0000 191320.5027 191320.5027 0.0000 LINE MINIMIZER BRACKET: DX 0.000249297 0.000249297 DU -4.18169 21.6673 DUDX -69040.6 35155.4 138582 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 4071.5479 6399.0529 3769.1185 661.0173 -44.3114 2862.9716 0.0000 173577.9520 0.0000 191297.3488 0.0000 191297.3488 191297.3488 0.0000 LINE MINIMIZER BRACKET: DX 0.000164912 8.43854e-05 DU -5.66835 1.48666 DUDX -69040.6 79.608 35155.4 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 4071.4253 6398.5604 3768.8504 660.9876 -44.3105 2862.7615 0.0000 173579.1291 0.0000 191297.4038 0.0000 191297.4038 191297.4038 0.0000 LINE MINIMIZER BRACKET: DX 1.64912e-05 8.43854e-05 DU -0.0550085 1.48666 DUDX -6782.38 79.608 35155.4 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 4071.5352 6399.0031 3769.0885 661.0141 -44.3113 2862.9504 0.0000 173578.0688 0.0000 191297.3487 0.0000 191297.3487 191297.3487 0.0000 LINE MINIMIZER BRACKET: DX 1.48421e-05 1.64912e-06 DU -0.0551354 0.00012691 DUDX -6782.38 -606.409 79.608 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 4071.5408 6399.0252 3769.1017 661.0155 -44.3114 2862.9598 0.0000 173578.0171 0.0000 191297.3487 0.0000 191297.3487 191297.3487 0.0000 LINE MINIMIZER BRACKET: DX 1.48421e-05 7.31704e-07 DU -0.0551354 5.19752e-05 DUDX -6782.38 -606.409 -302.018 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 4071.5352 6399.0031 3769.0885 661.0141 -44.3113 2862.9504 0.0000 173578.0688 0.0000 191297.3487 0.0000 191297.3487 191297.3487 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 66101.9 TO 66.1019 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 4072.4805 6406.1905 3770.0112 660.4421 -44.3149 2865.9772 0.0000 173560.1092 0.0000 191290.8958 0.0000 191290.8958 191290.8958 0.0000 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 4075.7678 6415.7648 3782.5457 660.9176 -44.3174 2870.2390 0.0000 173544.1773 0.0000 191305.0948 0.0000 191305.0948 191305.0948 0.0000 LINE MINIMIZER BRACKET: DX 0.000251496 0.000251496 DU -6.45287 14.199 DUDX -66101.9 15108.8 98105 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 4072.1310 6404.6788 3768.9687 660.4691 -44.3143 2865.3254 0.0000 173563.2879 0.0000 191290.5466 0.0000 191290.5466 191290.5466 0.0000 LINE MINIMIZER BRACKET: DX 0.000204892 4.6604e-05 DU -6.80208 0.349217 DUDX -66101.9 -77.2216 15108.8 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 4072.1623 6404.8263 3769.0550 660.4647 -44.3144 2865.3887 0.0000 173562.9668 0.0000 191290.5496 0.0000 191290.5496 191290.5496 0.0000 LINE MINIMIZER BRACKET: DX 0.000204892 4.6604e-06 DU -6.80208 0.00302346 DUDX -66101.9 -77.2216 1438.8 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 4072.1341 6404.6935 3768.9772 660.4686 -44.3143 2865.3317 0.0000 173563.2554 0.0000 191290.5462 0.0000 191290.5462 191290.5462 0.0000 LINE MINIMIZER BRACKET: DX 4.6604e-07 4.19436e-06 DU -0.000359834 0.0033833 DUDX -77.2216 74.3607 1438.8 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 4072.1338 6404.6921 3768.9763 660.4687 -44.3143 2865.3311 0.0000 173563.2586 0.0000 191290.5461 0.0000 191290.5461 191290.5461 0.0000 LINE MINIMIZER BRACKET: DX 4.19436e-07 4.6604e-08 DU -0.000423307 6.34733e-05 DUDX -77.2216 59.1993 74.3607 LINE MINIMIZER REDUCING GRADIENT FROM 56030.6 TO 56.0306 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 4074.6772 6408.0156 3772.3965 661.6065 -44.3175 2867.6485 0.0000 173545.4235 0.0000 191285.4503 0.0000 191285.4503 191285.4503 0.0000 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 4079.4215 6413.3256 3788.9331 663.7358 -44.3196 2871.1744 0.0000 173529.4428 0.0000 191301.7137 0.0000 191301.7137 191301.7137 0.0000 LINE MINIMIZER BRACKET: DX 0.000280082 0.000280082 DU -5.09588 16.2634 DUDX -56030.6 19824.8 96328.9 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 4073.8045 6406.9582 3770.2411 661.2142 -44.3168 2866.9309 0.0000 173549.8963 0.0000 191284.7284 0.0000 191284.7284 191284.7284 0.0000 LINE MINIMIZER BRACKET: DX 0.000207059 7.30236e-05 DU -5.81769 0.721813 DUDX -56030.6 -52.5127 19824.8 LINE MINIMIZER REDUCING GRADIENT FROM 68478.8 TO 68.4788 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 4078.5969 6410.8612 3769.6636 663.1115 -44.3242 2868.1014 0.0000 173532.0828 0.0000 191278.0932 0.0000 191278.0932 191278.0932 0.0000 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 4085.4692 6416.6436 3778.7388 665.7881 -44.3309 2870.3230 0.0000 173515.9583 0.0000 191288.5900 0.0000 191288.5900 191288.5900 0.0000 LINE MINIMIZER BRACKET: DX 0.000221212 0.000221212 DU -6.63527 10.4968 DUDX -68478.8 8595.6 86496.7 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 4077.9614 6410.3338 3769.2508 662.8615 -44.3234 2867.9205 0.0000 173533.9836 0.0000 191277.9881 0.0000 191277.9881 191277.9881 0.0000 LINE MINIMIZER BRACKET: DX 0.000196576 2.46362e-05 DU -6.74034 0.105068 DUDX -68478.8 -18.8547 8595.6 LINE MINIMIZER REDUCING GRADIENT FROM 61513.8 TO 61.5138 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 4081.8177 6417.2601 3767.1269 663.7134 -44.3258 2868.5773 0.0000 173517.5848 0.0000 191271.7544 0.0000 191271.7544 191271.7544 0.0000 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 4087.4253 6425.8696 3775.0394 665.3326 -44.3274 2870.3096 0.0000 173502.7233 0.0000 191282.3723 0.0000 191282.3723 191282.3723 0.0000 LINE MINIMIZER BRACKET: DX 0.000236776 0.000236776 DU -6.23368 10.6179 DUDX -61513.8 9061.93 80798.8 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 4081.2277 6416.2797 3766.8402 663.5614 -44.3255 2868.4349 0.0000 173519.5993 0.0000 191271.6178 0.0000 191271.6178 191271.6178 0.0000 LINE MINIMIZER BRACKET: DX 0.000206461 3.03151e-05 DU -6.37033 0.136653 DUDX -61513.8 -42.5282 9061.93 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 71119.2 TO 71.1192 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 4079.5578 6400.3103 4005.7425 668.9661 -44.3251 2867.3168 0.0000 173526.3578 0.0000 191503.9262 0.0000 191503.9262 191503.9262 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000982468 DU 0 232.308 DUDX -71119.2 -71119.2 494780 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 4079.5382 6414.2401 3767.2634 662.8404 -44.3255 2868.1586 0.0000 173520.2354 0.0000 191267.9507 0.0000 191267.9507 191267.9507 0.0000 LINE MINIMIZER BRACKET: DX 0.000113586 0.000868881 DU -3.6671 235.975 DUDX -71119.2 6154.24 494780 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 4079.6897 6414.4428 3766.8673 662.8952 -44.3255 2868.1846 0.0000 173520.1702 0.0000 191267.9243 0.0000 191267.9243 191267.9243 0.0000 LINE MINIMIZER BRACKET: DX 0.000102228 1.13586e-05 DU -3.69352 0.0264215 DUDX -71119.2 -1481.79 6154.24 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 4079.6599 6414.4033 3766.9383 662.8843 -44.3255 2868.1795 0.0000 173520.1833 0.0000 191267.9230 0.0000 191267.9230 191267.9230 0.0000 LINE MINIMIZER BRACKET: DX 2.21003e-06 9.14862e-06 DU -0.00126698 0.0276885 DUDX -1481.79 5.05631 6154.24 LINE MINIMIZER REDUCING GRADIENT FROM 45971.4 TO 45.9714 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 4160.2732 6422.5233 4093.8580 673.3440 -44.3826 2863.5461 0.0000 173537.3148 0.0000 191706.4768 0.0000 191706.4768 191706.4768 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00283723 DU 0 438.554 DUDX -45971.4 -45971.4 348422 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 4075.8676 6411.3344 3769.0583 660.9152 -44.3320 2866.3923 0.0000 173521.3269 0.0000 191260.5627 0.0000 191260.5627 191260.5627 0.0000 LINE MINIMIZER BRACKET: DX 0.000325197 0.00251204 DU -7.36031 445.914 DUDX -45971.4 698.68 348422 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 4076.0943 6411.5949 3768.4236 661.0751 -44.3313 2866.5563 0.0000 173521.2024 0.0000 191260.6153 0.0000 191260.6153 191260.6153 0.0000 LINE MINIMIZER BRACKET: DX 3.25197e-05 0.00251204 DU -0.0526311 445.914 DUDX -3967.39 698.68 348422 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 4075.8996 6411.3730 3768.9566 660.9388 -44.3319 2866.4168 0.0000 173521.3078 0.0000 191260.5607 0.0000 191260.5607 191260.5607 0.0000 LINE MINIMIZER BRACKET: DX 2.76169e-05 4.90284e-06 DU -0.0545941 0.00196301 DUDX -3967.39 -4.77264 698.68 LINE MINIMIZER REDUCING GRADIENT FROM 74374 TO 74.374 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 4154.3203 6419.1644 3938.1449 670.6247 -44.3831 2848.1578 0.0000 173527.7866 0.0000 191513.8156 0.0000 191513.8156 191513.8156 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174709 DU 0 253.255 DUDX -74374 -74374 353382 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 4077.4681 6407.8773 3765.3813 660.1144 -44.3409 2862.0201 0.0000 173521.3758 0.0000 191249.8961 0.0000 191249.8961 191249.8961 0.0000 LINE MINIMIZER BRACKET: DX 0.000296213 0.00145088 DU -10.6646 263.919 DUDX -74374 2216.53 353382 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 4077.0943 6408.1395 3765.1140 660.1498 -44.3400 2862.4355 0.0000 173521.3497 0.0000 191249.9428 0.0000 191249.9428 191249.9428 0.0000 LINE MINIMIZER BRACKET: DX 2.96213e-05 0.00145088 DU -0.0467053 263.919 DUDX -5401.64 2216.53 353382 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 4077.3540 6407.9519 3765.2889 660.1237 -44.3407 2862.1409 0.0000 173521.3676 0.0000 191249.8863 0.0000 191249.8863 191249.8863 0.0000 LINE MINIMIZER BRACKET: DX 2.0967e-05 8.65434e-06 DU -0.0564939 0.00978858 DUDX -5401.64 -8.11838 2216.53 LINE MINIMIZER REDUCING GRADIENT FROM 97467.9 TO 97.4679 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 4104.5454 6407.6416 3867.3186 673.3715 -44.3330 2845.6741 0.0000 173516.3576 0.0000 191370.5758 0.0000 191370.5758 191370.5758 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114983 DU 0 120.689 DUDX -97467.9 -97467.9 301834 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 4079.5068 6403.5804 3761.1349 660.9935 -44.3394 2856.6242 0.0000 173519.0926 0.0000 191236.5931 0.0000 191236.5931 191236.5931 0.0000 LINE MINIMIZER BRACKET: DX 0.000276814 0.000873015 DU -13.2933 133.983 DUDX -97467.9 1303.89 301834 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 4079.1644 6403.8956 3760.7125 660.8393 -44.3396 2857.1312 0.0000 173519.2897 0.0000 191236.6932 0.0000 191236.6932 191236.6932 0.0000 LINE MINIMIZER BRACKET: DX 2.76814e-05 0.000873015 DU -0.100077 133.983 DUDX -8535.7 1303.89 301834 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 4079.4598 6403.6206 3761.0683 660.9722 -44.3394 2856.6909 0.0000 173519.1180 0.0000 191236.5904 0.0000 191236.5904 191236.5904 0.0000 LINE MINIMIZER BRACKET: DX 2.40128e-05 3.66864e-06 DU -0.102732 0.00265497 DUDX -8535.7 0.471638 1303.89 LINE MINIMIZER REDUCING GRADIENT FROM 131794 TO 131.794 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 4094.9904 6398.9720 3854.9985 669.5670 -44.3346 2846.2082 0.0000 173511.2934 0.0000 191331.6948 0.0000 191331.6948 191331.6948 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000787242 DU 0 95.1043 DUDX -131794 -131794 372594 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 4079.7261 6398.5727 3759.0081 661.2900 -44.3388 2852.6791 0.0000 173516.0598 0.0000 191222.9970 0.0000 191222.9970 191222.9970 0.0000 LINE MINIMIZER BRACKET: DX 0.000205371 0.000581871 DU -13.5934 108.698 DUDX -131794 -356.8 372594 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 4080.2923 6397.6329 3761.8202 661.6272 -44.3385 2851.7080 0.0000 173515.3247 0.0000 191224.0667 0.0000 191224.0667 191224.0667 0.0000 LINE MINIMIZER BRACKET: DX 0.000205371 5.81871e-05 DU -13.5934 1.06972 DUDX -131794 -356.8 37109 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 4079.7730 6398.4690 3759.2215 661.3188 -44.3388 2852.5787 0.0000 173515.9834 0.0000 191223.0056 0.0000 191223.0056 191223.0056 0.0000 LINE MINIMIZER BRACKET: DX 0.000205371 5.81871e-06 DU -13.5934 0.00856859 DUDX -131794 -356.8 3386.09 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 4079.7307 6398.5623 3759.0288 661.2928 -44.3388 2852.6691 0.0000 173516.0525 0.0000 191222.9973 0.0000 191222.9973 191222.9973 0.0000 LINE MINIMIZER BRACKET: DX 0.000205371 5.81871e-07 DU -13.5934 0.000270586 DUDX -131794 -356.8 17.4466 LINE MINIMIZER REDUCING GRADIENT FROM 135784 TO 135.784 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 4090.7884 6396.2825 3834.7864 658.6937 -44.3336 2849.2483 0.0000 173504.2845 0.0000 191289.7502 0.0000 191289.7502 191289.7502 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000697173 DU 0 66.7529 DUDX -135784 -135784 327083 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 4078.6038 6394.6037 3758.8683 659.0400 -44.3378 2850.5713 0.0000 173511.7049 0.0000 191209.0542 0.0000 191209.0542 191209.0542 0.0000 LINE MINIMIZER BRACKET: DX 0.000204432 0.000492741 DU -13.9431 80.696 DUDX -135784 -359.394 327083 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 4078.8747 6394.0569 3761.5992 658.6822 -44.3375 2850.2025 0.0000 173510.7678 0.0000 191209.8458 0.0000 191209.8458 191209.8458 0.0000 LINE MINIMIZER BRACKET: DX 0.000204432 4.92741e-05 DU -13.9431 0.791616 DUDX -135784 -359.394 32480.3 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 4078.6214 6394.5419 3759.0927 659.0010 -44.3378 2850.5320 0.0000 173511.6090 0.0000 191209.0603 0.0000 191209.0603 191209.0603 0.0000 LINE MINIMIZER BRACKET: DX 0.000204432 4.92741e-06 DU -13.9431 0.00610576 DUDX -135784 -359.394 2922.47 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 4078.6056 6394.5967 3758.8930 659.0356 -44.3378 2850.5668 0.0000 173511.6942 0.0000 191209.0541 0.0000 191209.0541 191209.0541 0.0000 LINE MINIMIZER BRACKET: DX 5.53907e-07 4.3735e-06 DU -4.28195e-05 0.00614858 DUDX -359.394 9.50488 2922.47 LINE MINIMIZER REDUCING GRADIENT FROM 116613 TO 116.613 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 4094.0474 6393.1535 3821.5759 654.1976 -44.3491 2847.2281 0.0000 173495.3749 0.0000 191261.2284 0.0000 191261.2284 191261.2284 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000741575 DU 0 52.1742 DUDX -116613 -116613 255821 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 4079.6538 6391.4743 3758.6138 655.8480 -44.3419 2848.5519 0.0000 173505.8148 0.0000 191195.6147 0.0000 191195.6147 191195.6147 0.0000 LINE MINIMIZER BRACKET: DX 0.000231261 0.000510314 DU -13.4395 65.6137 DUDX -116613 316.463 255821 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 4079.3961 6391.6777 3757.8274 656.0981 -44.3415 2848.7134 0.0000 173506.3710 0.0000 191195.7422 0.0000 191195.7422 191195.7422 0.0000 LINE MINIMIZER BRACKET: DX 2.31261e-05 0.000510314 DU -0.127501 65.6137 DUDX -11360.1 316.463 255821 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 4079.6265 6391.4936 3758.5270 655.8723 -44.3419 2848.5677 0.0000 173505.8704 0.0000 191195.6156 0.0000 191195.6156 191195.6156 0.0000 LINE MINIMIZER BRACKET: DX 2.31261e-06 0.000510314 DU -0.000942434 65.6137 DUDX -851.663 316.463 255821 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 4079.6478 6391.4785 3758.5946 655.8533 -44.3419 2848.5554 0.0000 173505.8267 0.0000 191195.6143 0.0000 191195.6143 191195.6143 0.0000 LINE MINIMIZER BRACKET: DX 1.80717e-06 5.05437e-07 DU -0.0012561 0.000313662 DUDX -851.663 61.1634 316.463 LINE MINIMIZER REDUCING GRADIENT FROM 107768 TO 107.768 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 4091.6926 6397.3880 3817.6335 660.5286 -44.3752 2841.0136 0.0000 173489.3317 0.0000 191253.2129 0.0000 191253.2129 191253.2129 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000737539 DU 0 57.5986 DUDX -107768 -107768 260855 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 4079.6598 6391.0113 3755.8661 655.9081 -44.3522 2845.6928 0.0000 173500.3504 0.0000 191184.1363 0.0000 191184.1363 191184.1363 0.0000 LINE MINIMIZER BRACKET: DX 0.000213821 0.000523718 DU -11.478 69.0766 DUDX -107768 501.125 260855 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 4079.5315 6390.9782 3755.4019 655.8545 -44.3512 2845.9540 0.0000 173500.8722 0.0000 191184.2411 0.0000 191184.2411 191184.2411 0.0000 LINE MINIMIZER BRACKET: DX 2.13821e-05 0.000523718 DU -0.104816 69.0766 DUDX -10343.9 501.125 260855 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 4079.6457 6391.0072 3755.8123 655.9023 -44.3521 2845.7187 0.0000 173500.4019 0.0000 191184.1359 0.0000 191184.1359 191184.1359 0.0000 LINE MINIMIZER BRACKET: DX 1.92439e-05 2.13821e-06 DU -0.105182 0.000365803 DUDX -10343.9 -583.293 501.125 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 4079.6511 6391.0088 3755.8329 655.9045 -44.3522 2845.7087 0.0000 173500.3818 0.0000 191184.1357 0.0000 191184.1357 191184.1357 0.0000 LINE MINIMIZER BRACKET: DX 8.26649e-07 1.31156e-06 DU -0.00023381 0.000599614 DUDX -583.293 -164.044 501.125 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 4079.6523 6391.0091 3755.8373 655.9050 -44.3522 2845.7066 0.0000 173500.3773 0.0000 191184.1354 0.0000 191184.1354 191184.1354 0.0000 LINE MINIMIZER BRACKET: DX 1.7317e-07 1.13839e-06 DU -0.000346893 0.000946507 DUDX -164.044 -76.22 501.125 LINE MINIMIZER REDUCING GRADIENT FROM 136450 TO 136.45 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 4090.7059 6389.1599 3795.7890 660.8189 -44.3472 2840.5993 0.0000 173490.5750 0.0000 191223.3009 0.0000 191223.3009 191223.3009 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000550149 DU 0 39.1655 DUDX -136450 -136450 272492 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 4079.7661 6388.2434 3752.2269 656.4183 -44.3512 2843.3113 0.0000 173496.4729 0.0000 191172.0878 0.0000 191172.0878 191172.0878 0.0000 LINE MINIMIZER BRACKET: DX 0.000180764 0.000369385 DU -12.0476 51.2131 DUDX -136450 2207.62 272492 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 4079.6006 6388.4255 3751.8260 656.3176 -44.3513 2843.5190 0.0000 173496.8332 0.0000 191172.1707 0.0000 191172.1707 191172.1707 0.0000 LINE MINIMIZER BRACKET: DX 1.80764e-05 0.000369385 DU -0.0828941 51.2131 DUDX -11419.7 2207.62 272492 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 4079.7369 6388.2716 3752.1505 656.4012 -44.3512 2843.3446 0.0000 173496.5307 0.0000 191172.0843 0.0000 191172.0843 191172.0843 0.0000 LINE MINIMIZER BRACKET: DX 1.51393e-05 2.93711e-06 DU -0.0864335 0.00353942 DUDX -11419.7 -3.92686 2207.62 LINE MINIMIZER REDUCING GRADIENT FROM 103097 TO 103.097 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 4082.2778 6382.8316 3779.8986 655.6483 -44.3034 2845.8854 0.0000 173492.6474 0.0000 191194.8857 0.0000 191194.8857 191194.8857 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000679877 DU 0 22.8015 DUDX -103097 -103097 169170 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 4077.5041 6384.2882 3748.4830 654.9768 -44.3338 2843.5740 0.0000 173494.4053 0.0000 191158.8976 0.0000 191158.8976 191158.8976 0.0000 LINE MINIMIZER BRACKET: DX 0.000256499 0.000423378 DU -13.1866 35.9881 DUDX -103097 251.429 169170 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 4077.5539 6384.5815 3748.0739 655.0570 -44.3356 2843.5112 0.0000 173494.5813 0.0000 191159.0231 0.0000 191159.0231 191159.0231 0.0000 LINE MINIMIZER BRACKET: DX 2.56499e-05 0.000423378 DU -0.125453 35.9881 DUDX -10071.4 251.429 169170 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 4077.5074 6384.3165 3748.4343 654.9842 -44.3340 2843.5674 0.0000 173494.4223 0.0000 191158.8980 0.0000 191158.8980 191158.8980 0.0000 LINE MINIMIZER BRACKET: DX 2.56499e-06 0.000423378 DU -0.000342409 35.9881 DUDX -780.625 251.429 169170 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 4077.5051 6384.2974 3748.4669 654.9792 -44.3339 2843.5719 0.0000 173494.4106 0.0000 191158.8972 0.0000 191158.8972 191158.8972 0.0000 LINE MINIMIZER BRACKET: DX 1.72727e-06 8.37718e-07 DU -0.000750999 0.00040859 DUDX -780.625 -85.6304 251.429 LINE MINIMIZER REDUCING GRADIENT FROM 98402.5 TO 98.4025 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 4076.6197 6369.4139 3768.0800 658.8722 -44.3474 2846.3441 0.0000 173495.2217 0.0000 191170.2042 0.0000 191170.2042 191170.2042 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000670632 DU 0 11.307 DUDX -98402.5 -98402.5 131300 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 4074.3448 6376.0791 3745.0040 655.5904 -44.3403 2844.0633 0.0000 173494.1228 0.0000 191144.8641 0.0000 191144.8641 191144.8641 0.0000 LINE MINIMIZER BRACKET: DX 0.000286268 0.000384365 DU -14.0331 25.3401 DUDX -98402.5 246.626 131300 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 4074.4748 6376.7761 3744.5512 655.4585 -44.3397 2843.9676 0.0000 173494.1087 0.0000 191144.9972 0.0000 191144.9972 191144.9972 0.0000 LINE MINIMIZER BRACKET: DX 2.86268e-05 0.000384365 DU -0.133167 25.3401 DUDX -9585.18 246.626 131300 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 4074.3560 6376.1475 3744.9508 655.5765 -44.3403 2844.0532 0.0000 173494.1206 0.0000 191144.8643 0.0000 191144.8643 191144.8643 0.0000 LINE MINIMIZER BRACKET: DX 2.86268e-06 0.000384365 DU -0.000230933 25.3401 DUDX -736.165 246.626 131300 LINE MINIMIZER REDUCING GRADIENT FROM 95151 TO 95.151 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 4079.0380 6366.6057 3773.2650 654.8107 -44.3452 2836.4271 0.0000 173492.1211 0.0000 191157.9224 0.0000 191157.9224 191157.9224 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000645499 DU 0 13.0581 DUDX -95151 -95151 133728 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 4073.6290 6370.6847 3745.0312 654.3758 -44.3429 2840.2024 0.0000 173492.7316 0.0000 191132.3117 0.0000 191132.3117 191132.3117 0.0000 LINE MINIMIZER BRACKET: DX 0.000266162 0.000379337 DU -12.5526 25.6107 DUDX -95151 568.373 133728 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 4073.5343 6371.1348 3744.2794 654.4394 -44.3427 2840.5428 0.0000 173492.8350 0.0000 191132.4230 0.0000 191132.4230 191132.4230 0.0000 LINE MINIMIZER BRACKET: DX 2.66162e-05 0.000379337 DU -0.111296 25.6107 DUDX -8931.47 568.373 133728 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 4073.6178 6370.7287 3744.9486 654.3816 -44.3429 2840.2360 0.0000 173492.7423 0.0000 191132.3122 0.0000 191132.3122 191132.3122 0.0000 LINE MINIMIZER BRACKET: DX 2.66162e-06 0.000379337 DU -0.000441266 25.6107 DUDX -380.815 568.373 133728 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 4073.6246 6370.7017 3744.9990 654.3780 -44.3429 2840.2154 0.0000 173492.7355 0.0000 191132.3113 0.0000 191132.3113 191132.3113 0.0000 LINE MINIMIZER BRACKET: DX 1.63134e-06 1.03029e-06 DU -0.000821577 0.000380312 DUDX -380.815 200.972 568.373 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 4073.6237 6370.7055 3744.9918 654.3785 -44.3429 2840.2183 0.0000 173492.7358 0.0000 191132.3108 0.0000 191132.3108 191132.3108 0.0000 LINE MINIMIZER BRACKET: DX 1.39868e-06 2.32654e-07 DU -0.00139516 0.000573586 DUDX -380.815 118.008 200.972 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 4073.6231 6370.7078 3744.9875 654.3788 -44.3429 2840.2201 0.0000 173492.7369 0.0000 191132.3113 0.0000 191132.3113 191132.3113 0.0000 LINE MINIMIZER BRACKET: DX 1.39868e-07 2.32654e-07 DU -0.000522375 0.000573586 DUDX 68.1297 118.008 200.972 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 4073.6237 6370.7055 3744.9918 654.3785 -44.3429 2840.2183 0.0000 173492.7358 0.0000 191132.3108 0.0000 191132.3108 191132.3108 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 110260 TO 110.26 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 4078.3652 6361.5093 3776.6004 653.7681 -44.3306 2831.7229 0.0000 173490.3221 0.0000 191147.9574 0.0000 191147.9574 191147.9574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00051407 DU 0 15.6466 DUDX -110260 -110260 167892 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 4073.1893 6365.8582 3745.7106 653.3266 -44.3386 2836.3260 0.0000 173491.2743 0.0000 191121.3464 0.0000 191121.3464 191121.3464 0.0000 LINE MINIMIZER BRACKET: DX 0.000201431 0.000312639 DU -10.9644 26.611 DUDX -110260 996.244 167892 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 4073.1003 6366.2713 3744.9475 653.3841 -44.3391 2836.6824 0.0000 173491.3905 0.0000 191121.4371 0.0000 191121.4371 191121.4371 0.0000 LINE MINIMIZER BRACKET: DX 2.01431e-05 0.000312639 DU -0.0906898 26.611 DUDX -10017.2 996.244 167892 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 4073.1791 6365.8988 3745.6274 653.3319 -44.3387 2836.3613 0.0000 173491.2854 0.0000 191121.3452 0.0000 191121.3452 191121.3452 0.0000 LINE MINIMIZER BRACKET: DX 1.81288e-05 2.01431e-06 DU -0.09182 0.00113018 DUDX -10017.2 -103.862 996.244 LINE MINIMIZER REDUCING GRADIENT FROM 100902 TO 100.902 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 4073.4625 6353.8503 3763.6643 655.8872 -44.3478 2833.7739 0.0000 173487.8054 0.0000 191124.0958 0.0000 191124.0958 191124.0958 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000521697 DU 0 2.75058 DUDX -100902 -100902 111403 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 4071.3971 6358.8557 3745.3742 653.8191 -44.3434 2834.6112 0.0000 173489.1224 0.0000 191108.8362 0.0000 191108.8362 191108.8362 0.0000 LINE MINIMIZER BRACKET: DX 0.000247896 0.000273802 DU -12.509 15.2596 DUDX -100902 9.73579 111403 LINE MINIMIZER REDUCING GRADIENT FROM 86758.3 TO 86.7583 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 4065.3624 6351.9031 3764.2512 656.7752 -44.3815 2836.2982 0.0000 173485.1021 0.0000 191115.3107 0.0000 191115.3107 191115.3107 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00055644 DU 0 6.47445 DUDX -86758.3 -86758.3 110266 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 4066.9700 6354.6842 3744.6455 654.4711 -44.3607 2834.8828 0.0000 173486.8801 0.0000 191098.1730 0.0000 191098.1730 191098.1730 0.0000 LINE MINIMIZER BRACKET: DX 0.000245319 0.00031112 DU -10.6632 17.1376 DUDX -86758.3 -78.2363 110266 LINE MINIMIZER REDUCING GRADIENT FROM 99064.9 TO 99.0649 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 4063.7034 6355.4220 3757.4689 656.7053 -44.4133 2831.2689 0.0000 173483.2967 0.0000 191103.4520 0.0000 191103.4520 191103.4520 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000454091 DU 0 5.27897 DUDX -99064.9 -99064.9 123704 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 4063.7857 6354.0812 3741.9689 654.8792 -44.3846 2832.8638 0.0000 173484.8385 0.0000 191088.0327 0.0000 191088.0327 191088.0327 0.0000 LINE MINIMIZER BRACKET: DX 0.0002032 0.000250891 DU -10.1403 15.4193 DUDX -99064.9 -422.431 123704 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 4063.5857 6354.1117 3742.5764 654.9956 -44.3876 2832.6596 0.0000 173484.6345 0.0000 191088.1759 0.0000 191088.1759 191088.1759 0.0000 LINE MINIMIZER BRACKET: DX 0.0002032 2.50891e-05 DU -10.1403 0.143196 DUDX -99064.9 -422.431 11886.8 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 4063.7638 6354.0832 3742.0203 654.8901 -44.3849 2832.8429 0.0000 173484.8175 0.0000 191088.0330 0.0000 191088.0330 191088.0330 0.0000 LINE MINIMIZER BRACKET: DX 0.0002032 2.50891e-06 DU -10.1403 0.00029721 DUDX -99064.9 -422.431 807.368 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 4063.7771 6354.0820 3741.9888 654.8834 -44.3848 2832.8556 0.0000 173484.8302 0.0000 191088.0324 0.0000 191088.0324 191088.0324 0.0000 LINE MINIMIZER BRACKET: DX 9.79716e-07 1.5292e-06 DU -0.000296181 0.000593391 DUDX -422.431 57.7758 807.368 LINE MINIMIZER REDUCING GRADIENT FROM 80459.8 TO 80.4598 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 4064.8512 6355.4726 3753.9469 656.6606 -44.4245 2823.5165 0.0000 173479.8385 0.0000 191089.8619 0.0000 191089.8619 191089.8619 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000513674 DU 0 1.82947 DUDX -80459.8 -80459.8 87790.7 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 4062.9198 6353.8956 3740.4861 655.1811 -44.4042 2828.0090 0.0000 173482.0339 0.0000 191078.1214 0.0000 191078.1214 191078.1214 0.0000 LINE MINIMIZER BRACKET: DX 0.00024595 0.000267724 DU -9.911 11.7405 DUDX -80459.8 -62.1124 87790.7 LINE MINIMIZER REDUCING GRADIENT FROM 84171.2 TO 84.1712 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 4064.7814 6352.2206 3752.6473 653.5580 -44.4355 2820.9940 0.0000 173473.1416 0.0000 191072.9074 0.0000 191072.9074 191072.9074 0.0000 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 4077.3010 6356.8421 3805.0864 655.2120 -44.4645 2816.5535 0.0000 173467.2707 0.0000 191133.8011 0.0000 191133.8011 191133.8011 0.0000 LINE MINIMIZER BRACKET: DX 0.000456455 0.000456455 DU -5.214 60.8937 DUDX -84171.2 61242 205182 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 4062.7055 6352.1623 3742.5626 653.8413 -44.4226 2823.6389 0.0000 173476.5234 0.0000 191067.0115 0.0000 191067.0115 191067.0115 0.0000 LINE MINIMIZER BRACKET: DX 0.000264105 0.00019235 DU -11.1099 5.89588 DUDX -84171.2 24.3624 61242 LINE MINIMIZER REDUCING GRADIENT FROM 85582.1 TO 85.5821 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 4062.8325 6351.5186 3762.8462 652.6713 -44.4458 2822.9721 0.0000 173464.3499 0.0000 191072.7448 0.0000 191072.7448 191072.7448 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000419164 DU 0 5.73323 DUDX -85582.1 -85582.1 113202 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 4061.7342 6351.2581 3743.8092 652.8700 -44.4328 2823.0796 0.0000 173470.9357 0.0000 191059.2539 0.0000 191059.2539 191059.2539 0.0000 LINE MINIMIZER BRACKET: DX 0.000180702 0.000238462 DU -7.75763 13.4909 DUDX -85582.1 -130.9 113202 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 4061.7221 6351.2096 3744.8205 652.7948 -44.4342 2823.0364 0.0000 173470.2369 0.0000 191059.3861 0.0000 191059.3861 191059.3861 0.0000 LINE MINIMIZER BRACKET: DX 0.000180702 2.38462e-05 DU -7.75763 0.132214 DUDX -85582.1 -130.9 11206.2 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 4061.7318 6351.2525 3743.9014 652.8619 -44.4330 2823.0749 0.0000 173470.8656 0.0000 191059.2551 0.0000 191059.2551 191059.2551 0.0000 LINE MINIMIZER BRACKET: DX 0.000180702 2.38462e-06 DU -7.75763 0.00121026 DUDX -85582.1 -130.9 1002.41 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 4061.7339 6351.2575 3743.8186 652.8692 -44.4329 2823.0791 0.0000 173470.9285 0.0000 191059.2539 0.0000 191059.2539 191059.2539 0.0000 LINE MINIMIZER BRACKET: DX 0.000180702 2.44465e-07 DU -7.75763 1.28792e-05 DUDX -85582.1 -130.9 -14.7148 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 4061.7342 6351.2581 3743.8092 652.8700 -44.4328 2823.0796 0.0000 173470.9357 0.0000 191059.2539 0.0000 191059.2539 191059.2539 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 85033.9 TO 85.0339 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 4064.0463 6344.4927 3758.0655 652.0710 -44.4536 2823.9104 0.0000 173459.6397 0.0000 191057.7720 0.0000 191057.7720 191057.7720 0.0000 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 4075.5578 6343.3252 3813.0613 654.4833 -44.4726 2827.0312 0.0000 173450.9178 0.0000 191119.9040 0.0000 191119.9040 191119.9040 0.0000 LINE MINIMIZER BRACKET: DX 0.000397034 0.000397034 DU -1.48192 62.132 DUDX -85033.9 76911.3 235557 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 4061.8015 6347.0255 3746.0908 652.0481 -44.4439 2823.2331 0.0000 173464.7092 0.0000 191050.4643 0.0000 191050.4643 191050.4643 0.0000 LINE MINIMIZER BRACKET: DX 0.000207705 0.000189329 DU -8.78957 7.30765 DUDX -85033.9 176.861 76911.3 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 4061.6821 6347.3805 3745.3476 652.0903 -44.4428 2823.1902 0.0000 173465.3009 0.0000 191050.5488 0.0000 191050.5488 191050.5488 0.0000 LINE MINIMIZER BRACKET: DX 2.07705e-05 0.000189329 DU -0.0845019 7.30765 DUDX -8284.28 176.861 76911.3 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 4061.7885 6347.0603 3746.0113 652.0519 -44.4438 2823.2286 0.0000 173464.7682 0.0000 191050.4650 0.0000 191050.4650 191050.4650 0.0000 LINE MINIMIZER BRACKET: DX 2.07705e-06 0.000189329 DU -0.000652991 7.30765 DUDX -668.848 176.861 76911.3 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 4061.7992 6347.0318 3746.0764 652.0488 -44.4439 2823.2323 0.0000 173464.7201 0.0000 191050.4646 0.0000 191050.4646 191050.4646 0.0000 LINE MINIMIZER BRACKET: DX 3.73896e-07 0.000189329 DU -0.000242102 7.30765 DUDX 24.6261 176.861 76911.3 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 4061.8015 6347.0255 3746.0908 652.0481 -44.4439 2823.2331 0.0000 173464.7092 0.0000 191050.4643 0.0000 191050.4643 191050.4643 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 63814.1 TO 63.8141 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 4067.9912 6346.9344 3749.4597 652.9508 -44.4770 2815.5286 0.0000 173455.8144 0.0000 191044.2021 0.0000 191044.2021 191044.2021 0.0000 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 4082.4390 6352.0578 3782.2737 656.6885 -44.5087 2809.6720 0.0000 173449.2046 0.0000 191087.8270 0.0000 191087.8270 191087.8270 0.0000 LINE MINIMIZER BRACKET: DX 0.000489558 0.000489558 DU -6.26228 43.6249 DUDX -63814.1 38243.4 139821 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 4064.7089 6346.3596 3744.7258 652.2803 -44.4648 2818.2022 0.0000 173458.8814 0.0000 191040.6933 0.0000 191040.6933 191040.6933 0.0000 LINE MINIMIZER BRACKET: DX 0.000306132 0.000183426 DU -9.771 3.50872 DUDX -63814.1 4.90396 38243.4 LINE MINIMIZER REDUCING GRADIENT FROM 55437.4 TO 55.4374 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 4068.5818 6352.3556 3743.1543 654.3866 -44.4639 2806.9363 0.0000 173453.3389 0.0000 191034.2897 0.0000 191034.2897 191034.2897 0.0000 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 4080.1894 6363.2996 3767.6484 659.0387 -44.4618 2797.5707 0.0000 173449.8395 0.0000 191073.1243 0.0000 191073.1243 191073.1243 0.0000 LINE MINIMIZER BRACKET: DX 0.000525149 0.000525149 DU -6.40364 38.8346 DUDX -55437.4 31012.4 116651 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 4066.3069 6349.6367 3740.6898 653.3368 -44.4643 2810.7637 0.0000 173455.0941 0.0000 191031.3638 0.0000 191031.3638 191031.3638 0.0000 LINE MINIMIZER BRACKET: DX 0.00033668 0.000188469 DU -9.32953 2.92589 DUDX -55437.4 19.1953 31012.4 LINE MINIMIZER REDUCING GRADIENT FROM 54251.2 TO 54.2512 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 4062.2279 6351.7019 3750.1382 650.8741 -44.4902 2806.3290 0.0000 173450.9844 0.0000 191027.7653 0.0000 191027.7653 191027.7653 0.0000 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 4065.1404 6358.4407 3790.2440 651.1667 -44.5152 2803.4121 0.0000 173448.7653 0.0000 191072.6541 0.0000 191072.6541 191072.6541 0.0000 LINE MINIMIZER BRACKET: DX 0.000504974 0.000504974 DU -3.59853 44.8888 DUDX -54251.2 40460.9 137723 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 4063.1131 6350.2516 3742.4409 651.5881 -44.4793 2808.0319 0.0000 173452.5004 0.0000 191023.4466 0.0000 191023.4466 191023.4466 0.0000 LINE MINIMIZER BRACKET: DX 0.000290297 0.000214677 DU -7.91724 4.31871 DUDX -54251.2 -144.178 40460.9 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 4062.9679 6350.3586 3742.9636 651.4944 -44.4804 2807.8494 0.0000 173452.3332 0.0000 191023.4867 0.0000 191023.4867 191023.4867 0.0000 LINE MINIMIZER BRACKET: DX 0.000290297 2.14677e-05 DU -7.91724 0.040151 DUDX -54251.2 -144.178 3894.36 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 4063.0980 6350.2619 3742.4907 651.5785 -44.4794 2808.0136 0.0000 173452.4829 0.0000 191023.4461 0.0000 191023.4461 191023.4461 0.0000 LINE MINIMIZER BRACKET: DX 2.14677e-06 1.93209e-05 DU -0.000438245 0.0405892 DUDX -144.178 259.454 3894.36 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 4063.1022 6350.2590 3742.4767 651.5812 -44.4794 2808.0187 0.0000 173452.4873 0.0000 191023.4457 0.0000 191023.4457 191023.4457 0.0000 LINE MINIMIZER BRACKET: DX 1.54604e-06 6.00726e-07 DU -0.000883222 0.000444977 DUDX -144.178 146.502 259.454 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 4063.1033 6350.2582 3742.4731 651.5819 -44.4794 2808.0200 0.0000 173452.4894 0.0000 191023.4465 0.0000 191023.4465 191023.4465 0.0000 LINE MINIMIZER BRACKET: DX 1.57777e-07 6.00726e-07 DU -0.000840896 0.000444977 DUDX 116.835 146.502 259.454 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 4063.1022 6350.2590 3742.4767 651.5812 -44.4794 2808.0187 0.0000 173452.4873 0.0000 191023.4457 0.0000 191023.4457 191023.4457 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 65885.3 TO 65.8853 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 4057.8187 6347.7297 3761.0301 649.2762 -44.5038 2806.1934 0.0000 173450.4030 0.0000 191027.9473 0.0000 191027.9473 191027.9473 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000398637 DU 0 4.50165 DUDX -65885.3 -65885.3 88398.9 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 4060.0816 6348.7127 3744.8463 650.2473 -44.4899 2807.0615 0.0000 173451.3826 0.0000 191017.8421 0.0000 191017.8421 191017.8421 0.0000 LINE MINIMIZER BRACKET: DX 0.000170154 0.000228482 DU -5.60358 10.1052 DUDX -65885.3 11.1863 88398.9 LINE MINIMIZER REDUCING GRADIENT FROM 62056.5 TO 62.0565 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 4057.6449 6347.9191 3748.2772 650.4255 -44.4981 2803.9627 0.0000 173449.3852 0.0000 191013.1164 0.0000 191013.1164 191013.1164 0.0000 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 4062.1315 6351.5361 3776.1636 652.7832 -44.5054 2802.4075 0.0000 173449.1629 0.0000 191049.6794 0.0000 191049.6794 191049.6794 0.0000 LINE MINIMIZER BRACKET: DX 0.000409912 0.000409912 DU -4.72565 36.5629 DUDX -62056.5 38920.5 139358 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 4057.7699 6347.7039 3744.0353 650.0972 -44.4951 2804.9778 0.0000 173449.9475 0.0000 191010.0365 0.0000 191010.0365 191010.0365 0.0000 LINE MINIMIZER BRACKET: DX 0.000251792 0.00015812 DU -7.80556 3.07992 DUDX -62056.5 23.2449 38920.5 LINE MINIMIZER REDUCING GRADIENT FROM 50598.4 TO 50.5984 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 4058.9848 6343.4184 3756.3630 651.6804 -44.4881 2798.5138 0.0000 173448.3700 0.0000 191012.8422 0.0000 191012.8422 191012.8422 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000488226 DU 0 2.80568 DUDX -50598.4 -50598.4 61109.1 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 4057.5439 6345.2717 3744.7765 650.4968 -44.4920 2801.9104 0.0000 173449.0365 0.0000 191004.5437 0.0000 191004.5437 191004.5437 0.0000 LINE MINIMIZER BRACKET: DX 0.000219216 0.00026901 DU -5.49287 8.29855 DUDX -50598.4 285.229 61109.1 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 4057.5100 6345.4778 3744.3455 650.4337 -44.4924 2802.2052 0.0000 173449.1131 0.0000 191004.5928 0.0000 191004.5928 191004.5928 0.0000 LINE MINIMIZER BRACKET: DX 2.19216e-05 0.00026901 DU -0.04916 8.29855 DUDX -4748.49 285.229 61109.1 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 4057.5399 6345.2919 3744.7299 650.4902 -44.4921 2801.9398 0.0000 173449.0437 0.0000 191004.5434 0.0000 191004.5434 191004.5434 0.0000 LINE MINIMIZER BRACKET: DX 1.97294e-05 2.19216e-06 DU -0.0494404 0.000280409 DUDX -4748.49 -217.603 285.229 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 4057.5412 6345.2855 3744.7445 650.4923 -44.4921 2801.9305 0.0000 173449.0414 0.0000 191004.5433 0.0000 191004.5433 191004.5433 0.0000 LINE MINIMIZER BRACKET: DX 6.90297e-07 1.50186e-06 DU -5.12701e-05 0.000331679 DUDX -217.603 -59.254 285.229 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 4057.5414 6345.2841 3744.7478 650.4928 -44.4921 2801.9284 0.0000 173449.0410 0.0000 191004.5434 0.0000 191004.5434 191004.5434 0.0000 LINE MINIMIZER BRACKET: DX 6.90297e-07 1.58856e-07 DU -5.12701e-05 9.06066e-05 DUDX -217.603 -59.254 -22.8144 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 4057.5412 6345.2855 3744.7445 650.4923 -44.4921 2801.9305 0.0000 173449.0414 0.0000 191004.5433 0.0000 191004.5433 191004.5433 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 62580.3 TO 62.5803 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 4057.4715 6344.9589 3751.4447 652.9138 -44.4919 2795.4830 0.0000 173446.2597 0.0000 191004.0397 0.0000 191004.0397 191004.0397 0.0000 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 4063.4462 6348.7081 3789.8982 657.6783 -44.4913 2790.5917 0.0000 173445.1611 0.0000 191050.9923 0.0000 191050.9923 191050.9923 0.0000 LINE MINIMIZER BRACKET: DX 0.000389131 0.000389131 DU -0.503587 46.9525 DUDX -62580.3 59860.6 181165 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 4056.7533 6344.6113 3744.1689 651.4333 -44.4921 2798.4468 0.0000 173447.4135 0.0000 190998.3352 0.0000 190998.3352 190998.3352 0.0000 LINE MINIMIZER BRACKET: DX 0.000198683 0.000190448 DU -6.20818 5.70459 DUDX -62580.3 41.097 59860.6 LINE MINIMIZER REDUCING GRADIENT FROM 46438.8 TO 46.4388 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 4055.5298 6343.5272 3749.9358 653.5176 -44.5079 2796.2719 0.0000 173442.8350 0.0000 190997.1094 0.0000 190997.1094 190997.1094 0.0000 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 4060.9658 6346.7142 3785.0944 658.0165 -44.5232 2795.6973 0.0000 173440.0718 0.0000 191042.0368 0.0000 191042.0368 191042.0368 0.0000 LINE MINIMIZER BRACKET: DX 0.000518364 0.000518364 DU -1.22576 44.9274 DUDX -46438.8 41959 131537 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 4055.2824 6343.5092 3743.5735 652.2305 -44.5005 2797.1048 0.0000 173444.7756 0.0000 190991.9755 0.0000 190991.9755 190991.9755 0.0000 LINE MINIMIZER BRACKET: DX 0.00027301 0.000245355 DU -6.35968 5.13392 DUDX -46438.8 -62.2172 41959 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 4055.2402 6343.4680 3743.9147 652.3349 -44.5012 2797.0055 0.0000 173444.5635 0.0000 190992.0256 0.0000 190992.0256 190992.0256 0.0000 LINE MINIMIZER BRACKET: DX 0.00027301 2.45355e-05 DU -6.35968 0.050134 DUDX -46438.8 -62.2172 4126.09 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 4055.2775 6343.5047 3743.6046 652.2407 -44.5006 2797.0947 0.0000 173444.7543 0.0000 190991.9760 0.0000 190991.9760 190991.9760 0.0000 LINE MINIMIZER BRACKET: DX 0.00027301 2.45355e-06 DU -6.35968 0.000494654 DUDX -46438.8 -62.2172 356.469 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 4055.2818 6343.5087 3743.5771 652.2317 -44.5005 2797.1036 0.0000 173444.7735 0.0000 190991.9759 0.0000 190991.9759 190991.9759 0.0000 LINE MINIMIZER BRACKET: DX 0.00027301 2.89307e-07 DU -6.35968 0.0003923 DUDX -46438.8 -62.2172 -12.8504 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 4055.2824 6343.5092 3743.5735 652.2305 -44.5005 2797.1048 0.0000 173444.7756 0.0000 190991.9755 0.0000 190991.9755 190991.9755 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 57891.2 TO 57.8912 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 4057.0454 6340.2039 3755.9153 653.3848 -44.5148 2796.7876 0.0000 173439.1292 0.0000 190997.9513 0.0000 190997.9513 190997.9513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000417335 DU 0 5.97585 DUDX -57891.2 -57891.2 86732.6 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 4055.1948 6341.6672 3743.3557 652.3535 -44.5063 2796.7755 0.0000 173442.2823 0.0000 190987.1227 0.0000 190987.1227 190987.1227 0.0000 LINE MINIMIZER BRACKET: DX 0.000167289 0.000250045 DU -4.85276 10.8286 DUDX -57891.2 -77.4874 86732.6 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 4055.2729 6341.4512 3743.9160 652.4107 -44.5072 2796.7494 0.0000 173441.9359 0.0000 190987.2289 0.0000 190987.2289 190987.2289 0.0000 LINE MINIMIZER BRACKET: DX 0.000167289 2.50045e-05 DU -4.85276 0.106221 DUDX -57891.2 -77.4874 8587.72 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 4055.2016 6341.6449 3743.4048 652.3587 -44.5064 2796.7726 0.0000 173442.2474 0.0000 190987.1236 0.0000 190987.1236 190987.1236 0.0000 LINE MINIMIZER BRACKET: DX 0.000167289 2.50045e-06 DU -4.85276 0.000902457 DUDX -57891.2 -77.4874 788.815 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 4055.1955 6341.6650 3743.3605 652.3540 -44.5063 2796.7752 0.0000 173442.2789 0.0000 190987.1228 0.0000 190987.1228 190987.1228 0.0000 LINE MINIMIZER BRACKET: DX 0.000167289 2.50045e-07 DU -4.85276 8.16095e-05 DUDX -57891.2 -77.4874 9.13893 LINE MINIMIZER REDUCING GRADIENT FROM 43184.2 TO 43.1842 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 4061.4047 6336.3707 3756.8223 650.7562 -44.5106 2794.7921 0.0000 173434.1814 0.0000 190989.8168 0.0000 190989.8168 190989.8168 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000565202 DU 0 2.69403 DUDX -43184.2 -43184.2 52896.5 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 4057.1103 6338.6998 3745.0820 651.2470 -44.5083 2795.6238 0.0000 173438.3607 0.0000 190981.6152 0.0000 190981.6152 190981.6152 0.0000 LINE MINIMIZER BRACKET: DX 0.000254509 0.000310693 DU -5.50758 8.20161 DUDX -43184.2 -53.9664 52896.5 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 4057.4427 6338.4030 3745.7783 651.1552 -44.5086 2795.5121 0.0000 173437.9123 0.0000 190981.6950 0.0000 190981.6950 190981.6950 0.0000 LINE MINIMIZER BRACKET: DX 0.000254509 3.10693e-05 DU -5.50758 0.0797574 DUDX -43184.2 -53.9664 5226.89 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 4057.1426 6338.6695 3745.1468 651.2374 -44.5084 2795.6123 0.0000 173438.3154 0.0000 190981.6156 0.0000 190981.6156 190981.6156 0.0000 LINE MINIMIZER BRACKET: DX 0.000254509 3.10693e-06 DU -5.50758 0.000404006 DUDX -43184.2 -53.9664 473.962 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 4057.1150 6338.6954 3745.0914 651.2456 -44.5083 2795.6221 0.0000 173438.3540 0.0000 190981.6152 0.0000 190981.6152 190981.6152 0.0000 LINE MINIMIZER BRACKET: DX 4.55624e-07 2.6513e-06 DU -4.46113e-05 0.000448617 DUDX -53.9664 23.4499 473.962 LINE MINIMIZER REDUCING GRADIENT FROM 42045.7 TO 42.0457 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 4064.3165 6332.3874 3757.1752 652.5434 -44.4837 2794.0019 0.0000 173429.7084 0.0000 190985.6492 0.0000 190985.6492 190985.6492 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000593478 DU 0 4.03401 DUDX -42045.7 -42045.7 55565 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 4059.1280 6335.3633 3745.8117 651.4283 -44.4978 2794.6880 0.0000 173434.3251 0.0000 190976.2466 0.0000 190976.2466 190976.2466 0.0000 LINE MINIMIZER BRACKET: DX 0.000255443 0.000338035 DU -5.36857 9.40258 DUDX -42045.7 17.0163 55565 LINE MINIMIZER REDUCING GRADIENT FROM 41497.2 TO 41.4972 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 4063.4316 6335.9611 3754.4788 657.0236 -44.4914 2794.6481 0.0000 173425.1736 0.0000 190986.2253 0.0000 190986.2253 190986.2253 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000621276 DU 0 9.97868 DUDX -41497.2 -41497.2 73094.7 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 4059.5898 6334.9772 3743.3921 653.0475 -44.4956 2794.4159 0.0000 173430.6951 0.0000 190971.6220 0.0000 190971.6220 190971.6220 0.0000 LINE MINIMIZER BRACKET: DX 0.000223955 0.00039732 DU -4.62461 14.6033 DUDX -41497.2 152.511 73094.7 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 4059.4885 6334.9854 3743.3502 652.8652 -44.4958 2794.4301 0.0000 173431.0415 0.0000 190971.6651 0.0000 190971.6651 190971.6651 0.0000 LINE MINIMIZER BRACKET: DX 2.23955e-05 0.00039732 DU -0.0431342 14.6033 DUDX -3999.57 152.511 73094.7 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 4059.5791 6334.9777 3743.3851 653.0291 -44.4956 2794.4171 0.0000 173430.7291 0.0000 190971.6216 0.0000 190971.6216 190971.6216 0.0000 LINE MINIMIZER BRACKET: DX 2.0156e-05 2.23955e-06 DU -0.0435332 0.000398959 DUDX -3999.57 -262.55 152.511 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 4059.5823 6334.9775 3743.3871 653.0346 -44.4956 2794.4168 0.0000 173430.7196 0.0000 190971.6222 0.0000 190971.6222 190971.6222 0.0000 LINE MINIMIZER BRACKET: DX 2.0156e-05 6.67126e-07 DU -0.0435332 0.000653303 DUDX -3999.57 -262.55 -138.907 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 4059.5791 6334.9777 3743.3851 653.0291 -44.4956 2794.4171 0.0000 173430.7291 0.0000 190971.6216 0.0000 190971.6216 190971.6216 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 47931.6 TO 47.9316 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 4062.5856 6334.0564 3764.8734 655.0741 -44.5024 2795.4806 0.0000 173420.3226 0.0000 190987.8902 0.0000 190987.8902 190987.8902 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000560839 DU 0 16.2687 DUDX -47931.6 -47931.6 103745 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 4059.4128 6333.9817 3743.7893 653.2305 -44.4979 2794.4717 0.0000 173427.1413 0.0000 190967.5294 0.0000 190967.5294 190967.5294 0.0000 LINE MINIMIZER BRACKET: DX 0.000174696 0.000386144 DU -4.09222 20.3609 DUDX -47931.6 772.468 103745 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 4059.3847 6334.0527 3743.4846 653.1922 -44.4976 2794.4550 0.0000 173427.4861 0.0000 190967.5577 0.0000 190967.5577 190967.5577 0.0000 LINE MINIMIZER BRACKET: DX 1.74696e-05 0.000386144 DU -0.0283762 20.3609 DUDX -4025.21 772.468 103745 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 4059.4076 6333.9927 3743.7363 653.2241 -44.4978 2794.4688 0.0000 173427.1969 0.0000 190967.5285 0.0000 190967.5285 190967.5285 0.0000 LINE MINIMIZER BRACKET: DX 1.46544e-05 2.81515e-06 DU -0.0292155 0.000839298 DUDX -4025.21 0.238575 772.468 LINE MINIMIZER REDUCING GRADIENT FROM 43143.8 TO 43.1438 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 4059.6194 6336.8020 3769.1398 652.5235 -44.5099 2795.5752 0.0000 173412.9842 0.0000 190982.1342 0.0000 190982.1342 190982.1342 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000647806 DU 0 14.6057 DUDX -43143.8 -43143.8 88249.7 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 4058.3101 6334.1553 3745.8176 652.4981 -44.5020 2794.5260 0.0000 173422.1286 0.0000 190962.9338 0.0000 190962.9338 190962.9338 0.0000 LINE MINIMIZER BRACKET: DX 0.000212732 0.000435074 DU -4.59476 19.2005 DUDX -43143.8 -36.3852 88249.7 LINE MINIMIZER REDUCING GRADIENT FROM 37944.8 TO 37.9448 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 4058.4965 6339.5337 3763.0807 655.8147 -44.5277 2796.0222 0.0000 173408.7664 0.0000 190977.1864 0.0000 190977.1864 190977.1864 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000782398 DU 0 14.2527 DUDX -37944.8 -37944.8 74585.5 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 4056.8710 6335.0658 3745.6269 653.0947 -44.5109 2794.6115 0.0000 173417.1437 0.0000 190957.9026 0.0000 190957.9026 190957.9026 0.0000 LINE MINIMIZER BRACKET: DX 0.000264309 0.000518089 DU -5.03117 19.2838 DUDX -37944.8 -90.3507 74585.5 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 4056.7687 6335.3528 3746.3072 653.2742 -44.5127 2794.6782 0.0000 173416.2231 0.0000 190958.0915 0.0000 190958.0915 190958.0915 0.0000 LINE MINIMIZER BRACKET: DX 0.000264309 5.18089e-05 DU -5.03117 0.188914 DUDX -37944.8 -90.3507 7355.42 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 4056.8582 6335.0929 3745.6843 653.1117 -44.5111 2794.6174 0.0000 173417.0508 0.0000 190957.9042 0.0000 190957.9042 190957.9042 0.0000 LINE MINIMIZER BRACKET: DX 0.000264309 5.18089e-06 DU -5.03117 0.00157795 DUDX -37944.8 -90.3507 653.888 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 4056.8695 6335.0689 3745.6333 653.0966 -44.5110 2794.6122 0.0000 173417.1329 0.0000 190957.9025 0.0000 190957.9025 190957.9025 0.0000 LINE MINIMIZER BRACKET: DX 5.92646e-07 4.58824e-06 DU -0.000108397 0.00168635 DUDX -90.3507 -5.22279 653.888 LINE MINIMIZER REDUCING GRADIENT FROM 43117.4 TO 43.1174 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 4052.7129 6342.4600 3777.4664 657.2173 -44.5344 2797.8948 0.0000 173406.1673 0.0000 190989.3844 0.0000 190989.3844 190989.3844 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000730422 DU 0 31.4819 DUDX -43117.4 -43117.4 127315 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 4054.6059 6336.0901 3745.3379 653.5306 -44.5171 2795.0424 0.0000 173413.9260 0.0000 190954.0158 0.0000 190954.0158 190954.0158 0.0000 LINE MINIMIZER BRACKET: DX 0.00018264 0.000547781 DU -3.88667 35.3686 DUDX -43117.4 501.064 127315 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 4054.7955 6335.9633 3745.1143 653.4693 -44.5165 2794.9878 0.0000 173414.2319 0.0000 190954.0456 0.0000 190954.0456 190954.0456 0.0000 LINE MINIMIZER BRACKET: DX 1.8264e-05 0.000547781 DU -0.0297872 35.3686 DUDX -3845.17 501.064 127315 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 4054.6278 6336.0749 3745.3087 653.5232 -44.5170 2795.0358 0.0000 173413.9617 0.0000 190954.0152 0.0000 190954.0152 190954.0152 0.0000 LINE MINIMIZER BRACKET: DX 1.61178e-05 2.14622e-06 DU -0.030444 0.000656803 DUDX -3845.17 -9.4666 501.064 LINE MINIMIZER REDUCING GRADIENT FROM 41161 TO 41.161 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 4051.6152 6347.5279 3778.2527 654.5611 -44.5440 2796.6369 0.0000 173399.6787 0.0000 190983.7285 0.0000 190983.7285 190983.7285 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000820351 DU 0 29.7133 DUDX -41161 -41161 113883 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 4052.2700 6338.0684 3745.9444 653.1234 -44.5245 2794.9941 0.0000 173409.6336 0.0000 190949.5093 0.0000 190949.5093 190949.5093 0.0000 LINE MINIMIZER BRACKET: DX 0.000218183 0.000602168 DU -4.50584 34.2191 DUDX -41161 -114.622 113883 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 4051.8183 6338.7529 3747.1524 653.0991 -44.5266 2795.0419 0.0000 173408.5067 0.0000 190949.8446 0.0000 190949.8446 190949.8446 0.0000 LINE MINIMIZER BRACKET: DX 0.000218183 6.02168e-05 DU -4.50584 0.335322 DUDX -41161 -114.622 11243.2 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 4052.2210 6338.1342 3746.0450 653.1193 -44.5247 2794.9977 0.0000 173409.5202 0.0000 190949.5127 0.0000 190949.5127 190949.5127 0.0000 LINE MINIMIZER BRACKET: DX 0.000218183 6.02168e-06 DU -4.50584 0.00332855 DUDX -41161 -114.622 1020.47 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 4052.2651 6338.0749 3745.9542 653.1229 -44.5246 2794.9945 0.0000 173409.6225 0.0000 190949.5096 0.0000 190949.5096 190949.5096 0.0000 LINE MINIMIZER BRACKET: DX 0.000218183 6.02168e-07 DU -4.50584 0.000230524 DUDX -41161 -114.622 -1.1204 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 4052.2700 6338.0684 3745.9444 653.1234 -44.5245 2794.9941 0.0000 173409.6336 0.0000 190949.5093 0.0000 190949.5093 190949.5093 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 34003.9 TO 34.0039 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 4063.2498 6343.5791 3784.6530 656.0023 -44.5373 2791.4127 0.0000 173389.9216 0.0000 190984.2812 0.0000 190984.2812 190984.2812 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100691 DU 0 34.7718 DUDX -34003.9 -34003.9 102826 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 4053.1675 6338.2531 3747.3571 653.1983 -44.5281 2793.5803 0.0000 173404.2435 0.0000 190945.2719 0.0000 190945.2719 190945.2719 0.0000 LINE MINIMIZER BRACKET: DX 0.000249782 0.000757123 DU -4.23745 39.0093 DUDX -34003.9 51.7516 102826 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 4053.0235 6338.1996 3746.9717 653.1718 -44.5278 2793.7062 0.0000 173404.7678 0.0000 190945.3129 0.0000 190945.3129 190945.3129 0.0000 LINE MINIMIZER BRACKET: DX 2.49782e-05 0.000757123 DU -0.0410072 39.0093 DUDX -3350.91 51.7516 102826 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 4053.1526 6338.2474 3747.3161 653.1955 -44.5281 2793.5928 0.0000 173404.2949 0.0000 190945.2712 0.0000 190945.2712 190945.2712 0.0000 LINE MINIMIZER BRACKET: DX 2.24803e-05 2.49782e-06 DU -0.0416419 0.000634698 DUDX -3350.91 -288.504 51.7516 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 4053.1566 6338.2489 3747.3270 653.1963 -44.5281 2793.5895 0.0000 173404.2817 0.0000 190945.2718 0.0000 190945.2718 190945.2718 0.0000 LINE MINIMIZER BRACKET: DX 2.24803e-05 6.64046e-07 DU -0.0416419 0.000532235 DUDX -3350.91 -288.504 -198.044 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 4053.1526 6338.2474 3747.3161 653.1955 -44.5281 2793.5928 0.0000 173404.2949 0.0000 190945.2712 0.0000 190945.2712 190945.2712 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 43702 TO 43.702 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 4070.9098 6347.3905 3786.2334 659.5041 -44.5194 2789.1179 0.0000 173381.1992 0.0000 190989.8355 0.0000 190989.8355 190989.8355 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000759889 DU 0 44.5643 DUDX -43702 -43702 160385 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 4055.5218 6339.3005 3746.3372 653.9383 -44.5266 2792.2210 0.0000 173398.9300 0.0000 190941.7222 0.0000 190941.7222 190941.7222 0.0000 LINE MINIMIZER BRACKET: DX 0.000162234 0.000597655 DU -3.54903 48.1133 DUDX -43702 -34.8457 160385 LINE MINIMIZER REDUCING GRADIENT FROM 37285 TO 37.285 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 4072.5616 6344.8515 3776.5217 658.3173 -44.5205 2791.2979 0.0000 173373.7247 0.0000 190972.7542 0.0000 190972.7542 190972.7542 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000844032 DU 0 31.032 DUDX -37285 -37285 109866 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 4058.4797 6339.7614 3745.9748 654.4134 -44.5255 2791.5360 0.0000 173392.1562 0.0000 190937.7960 0.0000 190937.7960 190937.7960 0.0000 LINE MINIMIZER BRACKET: DX 0.000212485 0.000631546 DU -3.92619 34.9582 DUDX -37285 270.666 109866 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 4058.1436 6339.6870 3745.7666 654.3467 -44.5256 2791.5908 0.0000 173392.8208 0.0000 190937.8300 0.0000 190937.8300 190937.8300 0.0000 LINE MINIMIZER BRACKET: DX 2.12485e-05 0.000631546 DU -0.033949 34.9582 DUDX -3470.97 270.666 109866 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 4058.4457 6339.7537 3745.9516 654.4066 -44.5255 2791.5413 0.0000 173392.2219 0.0000 190937.7952 0.0000 190937.7952 190937.7952 0.0000 LINE MINIMIZER BRACKET: DX 1.91237e-05 2.12485e-06 DU -0.0347531 0.000804086 DUDX -3470.97 -103.352 270.666 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 4058.4493 6339.7545 3745.9540 654.4073 -44.5255 2791.5407 0.0000 173392.2154 0.0000 190937.7958 0.0000 190937.7958 190937.7958 0.0000 LINE MINIMIZER BRACKET: DX 1.91237e-05 2.27917e-07 DU -0.0347531 0.00061302 DUDX -3470.97 -103.352 -63.231 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 4058.4457 6339.7537 3745.9516 654.4066 -44.5255 2791.5413 0.0000 173392.2219 0.0000 190937.7952 0.0000 190937.7952 190937.7952 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 33086.2 TO 33.0862 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 4065.2791 6345.1597 3764.5627 656.4512 -44.5642 2797.7528 0.0000 173366.1767 0.0000 190950.8181 0.0000 190950.8181 190950.8181 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000904361 DU 0 13.0229 DUDX -33086.2 -33086.2 61874.9 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 4059.0114 6340.5158 3747.1779 654.5998 -44.5395 2793.1350 0.0000 173382.6833 0.0000 190932.5837 0.0000 190932.5837 190932.5837 0.0000 LINE MINIMIZER BRACKET: DX 0.000315058 0.000589303 DU -5.21155 18.2344 DUDX -33086.2 -0.782142 61874.9 LINE MINIMIZER REDUCING GRADIENT FROM 30180.2 TO 30.1802 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 4062.5041 6360.3204 3783.3971 658.2706 -44.5983 2794.0710 0.0000 173360.0846 0.0000 190974.0495 0.0000 190974.0495 190974.0495 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000951218 DU 0 41.4658 DUDX -30180.2 -30180.2 118140 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 4058.5197 6343.8814 3746.1753 654.8513 -44.5519 2792.9884 0.0000 173377.7507 0.0000 190929.6149 0.0000 190929.6149 190929.6149 0.0000 LINE MINIMIZER BRACKET: DX 0.00019457 0.000756647 DU -2.96879 44.4346 DUDX -30180.2 -289.912 118140 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 4058.4962 6345.2858 3746.9391 655.0181 -44.5567 2792.9781 0.0000 173375.8757 0.0000 190930.0363 0.0000 190930.0363 190930.0363 0.0000 LINE MINIMIZER BRACKET: DX 0.00019457 7.56647e-05 DU -2.96879 0.421445 DUDX -30180.2 -289.912 11416 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 4058.5132 6344.0194 3746.2224 654.8662 -44.5524 2792.9862 0.0000 173377.5624 0.0000 190929.6175 0.0000 190929.6175 190929.6175 0.0000 LINE MINIMIZER BRACKET: DX 0.00019457 7.56647e-06 DU -2.96879 0.00258911 DUDX -30180.2 -289.912 878.579 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 4058.5181 6343.9130 3746.1855 654.8547 -44.5520 2792.9878 0.0000 173377.7080 0.0000 190929.6152 0.0000 190929.6152 190929.6152 0.0000 LINE MINIMIZER BRACKET: DX 0.00019457 1.73519e-06 DU -2.96879 0.000297937 DUDX -30180.2 -289.912 -21.986 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 4058.5197 6343.8814 3746.1753 654.8513 -44.5519 2792.9884 0.0000 173377.7507 0.0000 190929.6149 0.0000 190929.6149 190929.6149 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 37001 TO 37.001 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 4063.5368 6359.2105 3770.2322 657.5249 -44.6036 2790.6521 0.0000 173358.0374 0.0000 190954.5903 0.0000 190954.5903 190954.5903 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000768133 DU 0 24.9755 DUDX -37001 -37001 102241 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 4058.5130 6347.1587 3745.6579 654.9968 -44.5662 2791.9237 0.0000 173372.1380 0.0000 190925.8219 0.0000 190925.8219 190925.8219 0.0000 LINE MINIMIZER BRACKET: DX 0.000204427 0.000563706 DU -3.793 28.7685 DUDX -37001 -89.832 102241 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 4058.6825 6348.1647 3746.3957 655.1090 -44.5700 2791.6863 0.0000 173370.6362 0.0000 190926.1044 0.0000 190926.1044 190926.1044 0.0000 LINE MINIMIZER BRACKET: DX 0.000204427 5.63706e-05 DU -3.793 0.282472 DUDX -37001 -89.832 10113.7 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 4058.5266 6347.2573 3745.7145 655.0066 -44.5665 2791.8988 0.0000 173371.9865 0.0000 190925.8238 0.0000 190925.8238 190925.8238 0.0000 LINE MINIMIZER BRACKET: DX 0.000204427 5.63706e-06 DU -3.793 0.00194123 DUDX -37001 -89.832 930.068 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 4058.5144 6347.1689 3745.6636 654.9978 -44.5662 2791.9211 0.0000 173372.1225 0.0000 190925.8220 0.0000 190925.8220 190925.8220 0.0000 LINE MINIMIZER BRACKET: DX 0.000204427 5.83128e-07 DU -3.793 7.05635e-05 DUDX -37001 -89.832 15.667 LINE MINIMIZER REDUCING GRADIENT FROM 31242.8 TO 31.2428 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 4065.8445 6355.2258 3775.8152 656.5873 -44.6149 2790.6021 0.0000 173350.8684 0.0000 190950.3285 0.0000 190950.3285 190950.3285 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000894002 DU 0 24.5065 DUDX -31242.8 -31242.8 86824.4 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 4059.3208 6348.5919 3746.4616 654.9457 -44.5797 2791.2093 0.0000 173366.1107 0.0000 190922.0604 0.0000 190922.0604 190922.0604 0.0000 LINE MINIMIZER BRACKET: DX 0.000238097 0.000655905 DU -3.76154 28.2681 DUDX -31242.8 -290.327 86824.4 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 4059.6891 6349.0763 3747.5919 654.9917 -44.5833 2791.0590 0.0000 173364.4986 0.0000 190922.3234 0.0000 190922.3234 190922.3234 0.0000 LINE MINIMIZER BRACKET: DX 0.000238097 6.55905e-05 DU -3.76154 0.262951 DUDX -31242.8 -290.327 8311.92 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 4059.3548 6348.6385 3746.5568 654.9491 -44.5800 2791.1934 0.0000 173365.9485 0.0000 190922.0612 0.0000 190922.0612 190922.0612 0.0000 LINE MINIMIZER BRACKET: DX 0.000238097 6.55905e-06 DU -3.76154 0.000775132 DUDX -31242.8 -290.327 568.377 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 4059.3328 6348.6084 3746.4950 654.9469 -44.5798 2791.2037 0.0000 173366.0531 0.0000 190922.0600 0.0000 190922.0600 190922.0600 0.0000 LINE MINIMIZER BRACKET: DX 2.33078e-06 4.22827e-06 DU -0.000383415 0.00115855 DUDX -290.327 14.7746 568.377 LINE MINIMIZER REDUCING GRADIENT FROM 45109.1 TO 45.1091 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 4066.6181 6351.6028 3767.5189 655.7169 -44.6084 2792.6373 0.0000 173346.8827 0.0000 190936.3685 0.0000 190936.3685 190936.3685 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000609794 DU 0 14.3084 DUDX -45109.1 -45109.1 92553.5 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 4060.4006 6348.7595 3747.5447 654.7514 -44.5898 2791.2875 0.0000 173359.3595 0.0000 190917.5134 0.0000 190917.5134 190917.5134 0.0000 LINE MINIMIZER BRACKET: DX 0.000200568 0.000409226 DU -4.54658 18.855 DUDX -45109.1 -175.634 92553.5 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 4060.7781 6348.8908 3748.4615 654.7654 -44.5918 2791.3510 0.0000 173358.0393 0.0000 190917.6944 0.0000 190917.6944 190917.6944 0.0000 LINE MINIMIZER BRACKET: DX 0.000200568 4.09226e-05 DU -4.54658 0.180936 DUDX -45109.1 -175.634 9032.93 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 4060.4359 6348.7711 3747.6256 654.7520 -44.5900 2791.2931 0.0000 173359.2270 0.0000 190917.5148 0.0000 190917.5148 190917.5148 0.0000 LINE MINIMIZER BRACKET: DX 0.000200568 4.09226e-06 DU -4.54658 0.00132153 DUDX -45109.1 -175.634 744.578 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 4060.4068 6348.7616 3747.5587 654.7515 -44.5898 2791.2885 0.0000 173359.3359 0.0000 190917.5132 0.0000 190917.5132 190917.5132 0.0000 LINE MINIMIZER BRACKET: DX 7.20804e-07 3.37146e-06 DU -0.000282896 0.00160443 DUDX -175.634 -13.5581 744.578 LINE MINIMIZER REDUCING GRADIENT FROM 38765.8 TO 38.7658 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 4063.8258 6350.8447 3761.3922 658.3575 -44.5741 2795.7001 0.0000 173345.7676 0.0000 190931.3139 0.0000 190931.3139 190931.3139 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000683612 DU 0 13.8007 DUDX -38765.8 -38765.8 78562.2 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 4060.4550 6348.7104 3746.3100 655.4302 -44.5852 2792.3518 0.0000 173354.5067 0.0000 190913.1788 0.0000 190913.1788 190913.1788 0.0000 LINE MINIMIZER BRACKET: DX 0.000224759 0.000458853 DU -4.33438 18.1351 DUDX -38765.8 165.947 78562.2 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 4060.4030 6348.6832 3746.1762 655.3398 -44.5857 2792.2285 0.0000 173354.9741 0.0000 190913.2190 0.0000 190913.2190 190913.2190 0.0000 LINE MINIMIZER BRACKET: DX 2.24759e-05 0.000458853 DU -0.0402247 18.1351 DUDX -3716.67 165.947 78562.2 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 4060.4494 6348.7073 3746.2940 655.4209 -44.5853 2792.3393 0.0000 173354.5531 0.0000 190913.1787 0.0000 190913.1787 190913.1787 0.0000 LINE MINIMIZER BRACKET: DX 2.02283e-05 2.24759e-06 DU -0.0402915 6.68816e-05 DUDX -3716.67 -222.177 165.947 LINE MINIMIZER REDUCING GRADIENT FROM 32606.7 TO 32.6067 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 4066.2533 6351.7039 3763.3374 658.5534 -44.5785 2792.6136 0.0000 173344.6001 0.0000 190932.4831 0.0000 190932.4831 190932.4831 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000783733 DU 0 19.3044 DUDX -32606.7 -32606.7 81678.3 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 4060.9988 6348.8586 3744.8850 655.8718 -44.5839 2792.1190 0.0000 173351.3920 0.0000 190909.5415 0.0000 190909.5415 190909.5415 0.0000 LINE MINIMIZER BRACKET: DX 0.000223234 0.000560499 DU -3.63726 22.9417 DUDX -32606.7 24.738 81678.3 LINE MINIMIZER REDUCING GRADIENT FROM 37823.4 TO 37.8234 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 4067.6022 6350.6451 3765.9000 657.0437 -44.5757 2788.6236 0.0000 173342.9224 0.0000 190928.1614 0.0000 190928.1614 190928.1614 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00064958 DU 0 18.6199 DUDX -37823.4 -37823.4 94333.6 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 4061.7101 6348.7225 3744.9598 655.7644 -44.5820 2790.8232 0.0000 173348.6775 0.0000 190906.0754 0.0000 190906.0754 190906.0754 0.0000 LINE MINIMIZER BRACKET: DX 0.000184765 0.000464815 DU -3.46603 22.086 DUDX -37823.4 242.46 94333.6 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 4061.5973 6348.7132 3744.7382 655.7592 -44.5822 2790.9421 0.0000 173348.9372 0.0000 190906.1049 0.0000 190906.1049 190906.1049 0.0000 LINE MINIMIZER BRACKET: DX 1.84765e-05 0.000464815 DU -0.0294413 22.086 DUDX -3549.99 242.46 94333.6 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 4061.6984 6348.7213 3744.9355 655.7637 -44.5820 2790.8350 0.0000 173348.7026 0.0000 190906.0745 0.0000 190906.0745 190906.0745 0.0000 LINE MINIMIZER BRACKET: DX 1.66289e-05 1.84765e-06 DU -0.0303745 0.000933153 DUDX -3549.99 -136.636 242.46 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 4061.6996 6348.7215 3744.9380 655.7638 -44.5820 2790.8338 0.0000 173348.6997 0.0000 190906.0743 0.0000 190906.0743 190906.0743 0.0000 LINE MINIMIZER BRACKET: DX 1.96713e-07 1.65094e-06 DU -0.000181407 0.00111456 DUDX -136.636 -96.2711 242.46 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 4061.7007 6348.7216 3744.9402 655.7638 -44.5820 2790.8327 0.0000 173348.6977 0.0000 190906.0746 0.0000 190906.0746 190906.0746 0.0000 LINE MINIMIZER BRACKET: DX 1.96713e-07 1.65094e-07 DU -0.000181407 0.000309245 DUDX -136.636 -96.2711 -62.3972 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 4061.6996 6348.7215 3744.9380 655.7638 -44.5820 2790.8338 0.0000 173348.6997 0.0000 190906.0743 0.0000 190906.0743 190906.0743 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 30765.2 TO 30.7652 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 4063.6034 6354.5244 3757.1707 657.3763 -44.5591 2787.0363 0.0000 173340.1948 0.0000 190915.3468 0.0000 190915.3468 190915.3468 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000771871 DU 0 9.27251 DUDX -30765.2 -30765.2 54844.4 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 4061.2204 6350.0770 3744.6804 655.9344 -44.5742 2789.1524 0.0000 173345.3084 0.0000 190901.7988 0.0000 190901.7988 190901.7988 0.0000 LINE MINIMIZER BRACKET: DX 0.000277557 0.000494314 DU -4.27551 13.548 DUDX -30765.2 -24.4047 54844.4 LINE MINIMIZER REDUCING GRADIENT FROM 33171.5 TO 33.1715 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 4057.8445 6351.9786 3765.8238 660.2198 -44.5569 2790.2851 0.0000 173340.2423 0.0000 190921.8372 0.0000 190921.8372 190921.8372 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000692259 DU 0 20.0384 DUDX -33171.5 -33171.5 90235.3 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 4059.4986 6350.0721 3744.1683 656.6832 -44.5700 2789.2197 0.0000 173343.6958 0.0000 190898.7677 0.0000 190898.7677 190898.7677 0.0000 LINE MINIMIZER BRACKET: DX 0.000184836 0.000507423 DU -3.03107 23.0695 DUDX -33171.5 281.969 90235.3 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 4059.6439 6350.0559 3744.0148 656.5952 -44.5704 2789.2054 0.0000 173343.8488 0.0000 190898.7936 0.0000 190898.7936 190898.7936 0.0000 LINE MINIMIZER BRACKET: DX 1.84836e-05 0.000507423 DU -0.0258774 23.0695 DUDX -3041.95 281.969 90235.3 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 4059.5128 6350.0703 3744.1509 656.6743 -44.5700 2789.2182 0.0000 173343.7108 0.0000 190898.7673 0.0000 190898.7673 190898.7673 0.0000 LINE MINIMIZER BRACKET: DX 1.66353e-05 1.84836e-06 DU -0.0262623 0.000384888 DUDX -3041.95 -50.2847 281.969 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 4059.5114 6350.0705 3744.1526 656.6752 -44.5700 2789.2184 0.0000 173343.7095 0.0000 190898.7676 0.0000 190898.7676 190898.7676 0.0000 LINE MINIMIZER BRACKET: DX 1.66353e-05 1.84836e-07 DU -0.0262623 0.000251058 DUDX -3041.95 -50.2847 -17.0592 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 4059.5128 6350.0703 3744.1509 656.6743 -44.5700 2789.2182 0.0000 173343.7108 0.0000 190898.7673 0.0000 190898.7673 190898.7673 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 39500.2 TO 39.5002 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 4053.3743 6352.5340 3754.0111 659.6110 -44.5553 2792.1099 0.0000 173338.0566 0.0000 190905.1415 0.0000 190905.1415 190905.1415 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000567315 DU 0 6.37413 DUDX -39500.2 -39500.2 62072.7 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 4056.1709 6350.4031 3743.6723 657.4580 -44.5647 2790.0446 0.0000 173341.2174 0.0000 190894.4016 0.0000 190894.4016 190894.4016 0.0000 LINE MINIMIZER BRACKET: DX 0.000220841 0.000346474 DU -4.36579 10.7399 DUDX -39500.2 -37.5947 62072.7 LINE MINIMIZER REDUCING GRADIENT FROM 36723.4 TO 36.7234 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 4057.8416 6351.3745 3761.0429 656.4077 -44.5414 2787.3624 0.0000 173331.0984 0.0000 190900.5861 0.0000 190900.5861 190900.5861 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000595006 DU 0 6.18458 DUDX -36723.4 -36723.4 57750.4 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 4055.9775 6350.2411 3746.0527 656.6772 -44.5561 2788.7283 0.0000 173337.0051 0.0000 190890.1258 0.0000 190890.1258 190890.1258 0.0000 LINE MINIMIZER BRACKET: DX 0.000231874 0.000363132 DU -4.2757 10.4603 DUDX -36723.4 -91.4607 57750.4 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 4056.0446 6350.2783 3746.9315 656.5978 -44.5546 2788.5533 0.0000 173336.3764 0.0000 190890.2273 0.0000 190890.2273 190890.2273 0.0000 LINE MINIMIZER BRACKET: DX 0.000231874 3.63132e-05 DU -4.2757 0.101491 DUDX -36723.4 -91.4607 5676.06 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 4055.9830 6350.2440 3746.1344 656.6688 -44.5559 2788.7104 0.0000 173336.9417 0.0000 190890.1265 0.0000 190890.1265 190890.1265 0.0000 LINE MINIMIZER BRACKET: DX 0.000231874 3.63132e-06 DU -4.2757 0.000632908 DUDX -36723.4 -91.4607 485.047 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 4055.9784 6350.2416 3746.0666 656.6758 -44.5560 2788.7252 0.0000 173336.9940 0.0000 190890.1257 0.0000 190890.1257 190890.1257 0.0000 LINE MINIMIZER BRACKET: DX 6.24875e-07 3.00645e-06 DU -0.000182134 0.000815042 DUDX -91.4607 7.73799 485.047 LINE MINIMIZER REDUCING GRADIENT FROM 34214 TO 34.214 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 4064.1517 6353.1908 3755.2474 659.3948 -44.5317 2780.9877 0.0000 173324.2874 0.0000 190892.7280 0.0000 190892.7280 190892.7280 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000623302 DU 0 2.60234 DUDX -34214 -34214 42683.4 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 4058.8077 6351.0103 3746.4583 657.5564 -44.5456 2785.0143 0.0000 173331.0629 0.0000 190885.3643 0.0000 190885.3643 190885.3643 0.0000 LINE MINIMIZER BRACKET: DX 0.000277757 0.000345545 DU -4.76132 7.36367 DUDX -34214 -36.7112 42683.4 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 4059.2509 6351.1672 3746.9227 657.7032 -44.5442 2784.5821 0.0000 173330.3550 0.0000 190885.4367 0.0000 190885.4367 190885.4367 0.0000 LINE MINIMIZER BRACKET: DX 0.000277757 3.45545e-05 DU -4.76132 0.0723865 DUDX -34214 -36.7112 4226.97 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 4058.8511 6351.0254 3746.5006 657.5707 -44.5454 2784.9708 0.0000 173330.9917 0.0000 190885.3649 0.0000 190885.3649 190885.3649 0.0000 LINE MINIMIZER BRACKET: DX 0.000277757 3.45545e-06 DU -4.76132 0.00053778 DUDX -34214 -36.7112 389.565 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 4058.8120 6351.0118 3746.4625 657.5578 -44.5456 2785.0100 0.0000 173331.0555 0.0000 190885.3641 0.0000 190885.3641 190885.3641 0.0000 LINE MINIMIZER BRACKET: DX 3.45545e-07 3.10991e-06 DU -0.000273109 0.000810889 DUDX -36.7112 5.91624 389.565 LINE MINIMIZER REDUCING GRADIENT FROM 38021.3 TO 38.0213 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 4066.1417 6358.1655 3754.9285 661.3530 -44.5237 2781.5254 0.0000 173316.0803 0.0000 190893.6707 0.0000 190893.6707 190893.6707 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000551493 DU 0 8.30663 DUDX -38021.3 -38021.3 69142.4 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 4060.6337 6353.0693 3744.8138 658.5946 -44.5381 2783.5414 0.0000 173325.4466 0.0000 190881.5613 0.0000 190881.5613 190881.5613 0.0000 LINE MINIMIZER BRACKET: DX 0.000197505 0.000353988 DU -3.80279 12.1094 DUDX -38021.3 -354.131 69142.4 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 4061.0547 6353.4976 3745.0617 658.8183 -44.5367 2783.3040 0.0000 173324.4705 0.0000 190881.6701 0.0000 190881.6701 190881.6701 0.0000 LINE MINIMIZER BRACKET: DX 0.000197505 3.53988e-05 DU -3.80279 0.108868 DUDX -38021.3 -354.131 6488.08 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 4060.6745 6353.1113 3744.8311 658.6164 -44.5379 2783.5173 0.0000 173325.3489 0.0000 190881.5616 0.0000 190881.5616 190881.5616 0.0000 LINE MINIMIZER BRACKET: DX 0.000197505 3.53988e-06 DU -3.80279 0.000362359 DUDX -38021.3 -354.131 328.843 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 4060.6495 6353.0856 3744.8203 658.6030 -44.5380 2783.5321 0.0000 173325.4091 0.0000 190881.5615 0.0000 190881.5615 190881.5615 0.0000 LINE MINIMIZER BRACKET: DX 0.000197505 1.37305e-06 DU -3.80279 0.000226841 DUDX -38021.3 -354.131 -89.2512 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 4060.6337 6353.0693 3744.8138 658.5946 -44.5381 2783.5414 0.0000 173325.4466 0.0000 190881.5613 0.0000 190881.5613 190881.5613 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 44679.7 TO 44.6797 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 4066.3007 6354.8337 3757.2792 660.6859 -44.5262 2784.9948 0.0000 173309.5338 0.0000 190889.1019 0.0000 190889.1019 190889.1019 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000468073 DU 0 7.54059 DUDX -44679.7 -44679.7 76661.5 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 4061.9734 6353.2405 3744.7952 659.0226 -44.5341 2783.8699 0.0000 173319.3624 0.0000 190877.7299 0.0000 190877.7299 190877.7299 0.0000 LINE MINIMIZER BRACKET: DX 0.000172014 0.000296059 DU -3.83139 11.372 DUDX -44679.7 74.3119 76661.5 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 4061.8006 6353.1985 3744.5555 658.9619 -44.5345 2783.8264 0.0000 173319.9591 0.0000 190877.7676 0.0000 190877.7676 190877.7676 0.0000 LINE MINIMIZER BRACKET: DX 1.72014e-05 0.000296059 DU -0.0376667 11.372 DUDX -4388.13 74.3119 76661.5 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 4061.9557 6353.2360 3744.7689 659.0164 -44.5341 2783.8654 0.0000 173319.4223 0.0000 190877.7305 0.0000 190877.7305 190877.7305 0.0000 LINE MINIMIZER BRACKET: DX 1.72014e-06 0.000296059 DU -0.000623156 11.372 DUDX -371.89 74.3119 76661.5 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 4061.9716 6353.2400 3744.7926 659.0220 -44.5341 2783.8694 0.0000 173319.3689 0.0000 190877.7304 0.0000 190877.7304 190877.7304 0.0000 LINE MINIMIZER BRACKET: DX 1.72014e-07 0.000296059 DU -0.0004907 11.372 DUDX 29.6875 74.3119 76661.5 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 4061.9734 6353.2405 3744.7952 659.0226 -44.5341 2783.8699 0.0000 173319.3624 0.0000 190877.7299 0.0000 190877.7299 190877.7299 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 34344.2 TO 34.3442 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 4067.3890 6354.3976 3754.9576 658.8424 -44.5543 2785.8042 0.0000 173302.1034 0.0000 190878.9397 0.0000 190878.9397 190878.9397 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000594572 DU 0 1.20984 DUDX -34344.2 -34344.2 38406.9 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 4063.7102 6353.2300 3746.3432 658.6536 -44.5440 2784.5464 0.0000 173310.9718 0.0000 190872.9113 0.0000 190872.9113 190872.9113 0.0000 LINE MINIMIZER BRACKET: DX 0.000280658 0.000313914 DU -4.81861 6.02845 DUDX -34344.2 -1.91463 38406.9 LINE MINIMIZER REDUCING GRADIENT FROM 37879.5 TO 37.8795 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 4073.2321 6356.2763 3761.7381 657.2607 -44.5692 2779.3902 0.0000 173296.8578 0.0000 190880.1859 0.0000 190880.1859 190880.1859 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00053489 DU 0 7.27465 DUDX -37879.5 -37879.5 65385.9 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 4066.5837 6353.8777 3747.4622 657.8214 -44.5536 2782.4293 0.0000 173305.5445 0.0000 190869.1652 0.0000 190869.1652 190869.1652 0.0000 LINE MINIMIZER BRACKET: DX 0.00019679 0.0003381 DU -3.74608 11.0207 DUDX -37879.5 -121.545 65385.9 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 4067.1511 6354.0444 3748.1849 657.7158 -44.5552 2782.0911 0.0000 173304.6394 0.0000 190869.2714 0.0000 190869.2714 190869.2714 0.0000 LINE MINIMIZER BRACKET: DX 0.00019679 3.381e-05 DU -3.74608 0.106253 DUDX -37879.5 -121.545 6402.32 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 4066.6395 6353.8936 3747.5275 657.8103 -44.5538 2782.3951 0.0000 173305.4536 0.0000 190869.1659 0.0000 190869.1659 190869.1659 0.0000 LINE MINIMIZER BRACKET: DX 0.00019679 3.381e-06 DU -3.74608 0.000661031 DUDX -37879.5 -121.545 530.42 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 4066.5944 6353.8807 3747.4746 657.8192 -44.5536 2782.4227 0.0000 173305.5276 0.0000 190869.1657 0.0000 190869.1657 190869.1657 0.0000 LINE MINIMIZER BRACKET: DX 0.00019679 6.48056e-07 DU -3.74608 0.000485758 DUDX -37879.5 -121.545 3.41592 LINE MINIMIZER REDUCING GRADIENT FROM 41966.7 TO 41.9667 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 4075.4104 6355.9248 3758.2398 657.2346 -44.5579 2775.3435 0.0000 173294.7177 0.0000 190872.3129 0.0000 190872.3129 190872.3129 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000479356 DU 0 3.14723 DUDX -41966.7 -41966.7 55019.8 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 4069.7578 6354.2642 3748.3600 657.2616 -44.5558 2779.1261 0.0000 173300.6046 0.0000 190864.8186 0.0000 190864.8186 190864.8186 0.0000 LINE MINIMIZER BRACKET: DX 0.000207254 0.000272102 DU -4.3471 7.49433 DUDX -41966.7 19.6917 55019.8 LINE MINIMIZER REDUCING GRADIENT FROM 35890.9 TO 35.8909 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 4072.1162 6356.9402 3752.9154 659.5035 -44.5432 2778.5384 0.0000 173289.9793 0.0000 190865.4498 0.0000 190865.4498 190865.4498 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000557295 DU 0 0.631242 DUDX -35890.9 -35890.9 38292 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 4070.2053 6355.0478 3747.3645 658.0704 -44.5500 2778.6113 0.0000 173295.2126 0.0000 190859.9618 0.0000 190859.9618 190859.9618 0.0000 LINE MINIMIZER BRACKET: DX 0.000270123 0.000287172 DU -4.85676 5.488 DUDX -35890.9 -36.9411 38292 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 4070.3298 6355.1879 3747.6127 658.1871 -44.5494 2778.5818 0.0000 173294.6663 0.0000 190860.0161 0.0000 190860.0161 190860.0161 0.0000 LINE MINIMIZER BRACKET: DX 0.000270123 2.87172e-05 DU -4.85676 0.054292 DUDX -35890.9 -36.9411 3786.88 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 4070.2171 6355.0613 3747.3862 658.0818 -44.5500 2778.6081 0.0000 173295.1574 0.0000 190859.9620 0.0000 190859.9620 190859.9620 0.0000 LINE MINIMIZER BRACKET: DX 0.000270123 2.87172e-06 DU -4.85676 0.00018724 DUDX -35890.9 -36.9411 345.339 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 4070.2075 6355.0502 3747.3684 658.0725 -44.5500 2778.6107 0.0000 173295.2026 0.0000 190859.9618 0.0000 190859.9618 190859.9618 0.0000 LINE MINIMIZER BRACKET: DX 5.19298e-07 2.35243e-06 DU -6.42966e-05 0.000251537 DUDX -36.9411 32.1825 345.339 LINE MINIMIZER REDUCING GRADIENT FROM 37952.2 TO 37.9522 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 4068.5621 6356.4328 3755.8758 660.3746 -44.5275 2783.5438 0.0000 173283.8383 0.0000 190864.0999 0.0000 190864.0999 190864.0999 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000526048 DU 0 4.1381 DUDX -37952.2 -37952.2 53951.9 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 4068.8399 6355.1299 3746.9521 658.7290 -44.5410 2780.4456 0.0000 173290.2579 0.0000 190855.8134 0.0000 190855.8134 190855.8134 0.0000 LINE MINIMIZER BRACKET: DX 0.000217867 0.000308181 DU -4.14839 8.2865 DUDX -37952.2 -87.8642 53951.9 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 4068.7246 6355.1974 3747.3416 658.8558 -44.5397 2780.7287 0.0000 173289.5851 0.0000 190855.8935 0.0000 190855.8935 190855.8935 0.0000 LINE MINIMIZER BRACKET: DX 0.000217867 3.08181e-05 DU -4.14839 0.0800974 DUDX -37952.2 -87.8642 5290.4 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 4068.8275 6355.1360 3746.9860 658.7413 -44.5409 2780.4737 0.0000 173290.1906 0.0000 190855.8142 0.0000 190855.8142 190855.8142 0.0000 LINE MINIMIZER BRACKET: DX 0.000217867 3.08181e-06 DU -4.14839 0.000860383 DUDX -37952.2 -87.8642 449.703 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 4068.8384 6355.1306 3746.9561 658.7305 -44.5410 2780.4490 0.0000 173290.2498 0.0000 190855.8134 0.0000 190855.8134 190855.8134 0.0000 LINE MINIMIZER BRACKET: DX 3.68867e-07 2.71295e-06 DU -1.41402e-05 0.000874523 DUDX -87.8642 -23.5241 449.703 LINE MINIMIZER REDUCING GRADIENT FROM 44149.5 TO 44.1495 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 4069.4855 6357.8280 3760.9064 659.4556 -44.5235 2783.9366 0.0000 173276.5996 0.0000 190863.6881 0.0000 190863.6881 190863.6881 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000453471 DU 0 7.87479 DUDX -44149.5 -44149.5 80025.4 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 4068.4104 6355.6669 3747.2903 658.7005 -44.5350 2781.5112 0.0000 173285.1307 0.0000 190852.1749 0.0000 190852.1749 190852.1749 0.0000 LINE MINIMIZER BRACKET: DX 0.000162729 0.000290743 DU -3.63849 11.5133 DUDX -44149.5 -417.53 80025.4 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 4068.4117 6355.8136 3747.8925 658.7292 -44.5339 2781.7230 0.0000 173284.2420 0.0000 190852.2779 0.0000 190852.2779 190852.2779 0.0000 LINE MINIMIZER BRACKET: DX 0.000162729 2.90743e-05 DU -3.63849 0.103077 DUDX -44149.5 -417.53 7502.94 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 4068.4095 6355.6809 3747.3430 658.7029 -44.5349 2781.5321 0.0000 173285.0416 0.0000 190852.1749 0.0000 190852.1749 190852.1749 0.0000 LINE MINIMIZER BRACKET: DX 0.000162729 2.90743e-06 DU -3.63849 2.72586e-05 DUDX -44149.5 -417.53 372.959 LINE MINIMIZER REDUCING GRADIENT FROM 38804.8 TO 38.8048 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 4075.5339 6355.0375 3759.7549 657.0281 -44.5293 2779.4801 0.0000 173270.2823 0.0000 190852.5874 0.0000 190852.5874 190852.5874 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000513032 DU 0 0.412475 DUDX -38804.8 -38804.8 40412.4 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 4071.1116 6354.8675 3750.3568 657.6036 -44.5325 2780.3175 0.0000 173277.5745 0.0000 190847.2990 0.0000 190847.2990 190847.2990 0.0000 LINE MINIMIZER BRACKET: DX 0.000251309 0.000261723 DU -4.87593 5.28841 DUDX -38804.8 2.59872 40412.4 LINE MINIMIZER REDUCING GRADIENT FROM 37079.6 TO 37.0796 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 4075.4073 6356.8338 3765.0291 657.5021 -44.5200 2777.4926 0.0000 173264.3696 0.0000 190852.1144 0.0000 190852.1144 190852.1144 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00054483 DU 0 4.81543 DUDX -37079.6 -37079.6 54642.2 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 4072.1839 6355.1669 3752.1454 657.2707 -44.5278 2778.9834 0.0000 173272.0042 0.0000 190843.2268 0.0000 190843.2268 190843.2268 0.0000 LINE MINIMIZER BRACKET: DX 0.00021998 0.00032485 DU -4.07216 8.88759 DUDX -37079.6 16.3079 54642.2 LINE MINIMIZER REDUCING GRADIENT FROM 40908.1 TO 40.9081 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 4070.3724 6360.3006 3759.2988 659.4140 -44.5146 2778.9152 0.0000 173260.8349 0.0000 190844.6213 0.0000 190844.6213 190844.6213 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000497426 DU 0 1.39449 DUDX -40908.1 -40908.1 46670 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 4070.7349 6357.0266 3751.9852 657.9863 -44.5219 2778.7412 0.0000 173266.5028 0.0000 190838.4551 0.0000 190838.4551 190838.4551 0.0000 LINE MINIMIZER BRACKET: DX 0.000232762 0.000264664 DU -4.77165 6.16614 DUDX -40908.1 -42.8863 46670 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 4070.6370 6357.2985 3752.3578 658.0997 -44.5212 2778.7367 0.0000 173265.9079 0.0000 190838.5163 0.0000 190838.5163 190838.5163 0.0000 LINE MINIMIZER BRACKET: DX 0.000232762 2.64664e-05 DU -4.77165 0.0611325 DUDX -40908.1 -42.8863 4618.4 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 4070.7245 6357.0533 3752.0189 657.9974 -44.5219 2778.7405 0.0000 173266.4429 0.0000 190838.4555 0.0000 190838.4555 190838.4555 0.0000 LINE MINIMIZER BRACKET: DX 0.000232762 2.64664e-06 DU -4.77165 0.000389818 DUDX -40908.1 -42.8863 423.212 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 4070.7337 6357.0296 3751.9890 657.9876 -44.5219 2778.7411 0.0000 173266.4962 0.0000 190838.4553 0.0000 190838.4553 190838.4553 0.0000 LINE MINIMIZER BRACKET: DX 0.000232762 2.98423e-07 DU -4.77165 0.000194749 DUDX -40908.1 -42.8863 9.67152 LINE MINIMIZER REDUCING GRADIENT FROM 41236.2 TO 41.2362 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 4064.3875 6364.5574 3755.0632 661.8558 -44.5171 2780.0307 0.0000 173256.6152 0.0000 190837.9928 0.0000 190837.9928 190837.9928 0.0000 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 4063.1978 6376.5829 3782.4576 667.8831 -44.5097 2783.2012 0.0000 173249.2296 0.0000 190878.0423 0.0000 190878.0423 190878.0423 0.0000 LINE MINIMIZER BRACKET: DX 0.000498699 0.000498699 DU -0.462571 40.0495 DUDX -41236.2 39526.2 121253 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 4066.8545 6360.3204 3750.5074 659.6966 -44.5198 2779.1821 0.0000 173261.1463 0.0000 190833.1875 0.0000 190833.1875 190833.1875 0.0000 LINE MINIMIZER BRACKET: DX 0.000255067 0.000243632 DU -5.2678 4.80523 DUDX -41236.2 -39.9361 39526.2 LINE MINIMIZER REDUCING GRADIENT FROM 41128.3 TO 41.1283 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 4064.2762 6370.1319 3761.6841 662.9400 -44.5006 2777.3811 0.0000 173248.4559 0.0000 190840.3686 0.0000 190840.3686 190840.3686 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000505557 DU 0 7.18104 DUDX -41128.3 -41128.3 70219.7 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 4065.2017 6363.4999 3750.0704 660.5920 -44.5130 2778.2977 0.0000 173256.1427 0.0000 190829.2913 0.0000 190829.2913 190829.2913 0.0000 LINE MINIMIZER BRACKET: DX 0.000187889 0.000317668 DU -3.89623 11.0773 DUDX -41128.3 -230.307 70219.7 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 4065.0032 6364.0920 3750.5295 660.7795 -44.5118 2778.1726 0.0000 173255.3303 0.0000 190829.3953 0.0000 190829.3953 190829.3953 0.0000 LINE MINIMIZER BRACKET: DX 0.000187889 3.17668e-05 DU -3.89623 0.103992 DUDX -41128.3 -230.307 6745.07 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 4065.1808 6363.5584 3750.1093 660.6103 -44.5128 2778.2848 0.0000 173256.0611 0.0000 190829.2918 0.0000 190829.2918 190829.2918 0.0000 LINE MINIMIZER BRACKET: DX 0.000187889 3.17668e-06 DU -3.89623 0.000464188 DUDX -41128.3 -230.307 466.488 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 4065.1953 6363.5177 3750.0821 660.5976 -44.5129 2778.2937 0.0000 173256.1176 0.0000 190829.2911 0.0000 190829.2911 190829.2911 0.0000 LINE MINIMIZER BRACKET: DX 9.71776e-07 2.20491e-06 DU -0.000245338 0.000709526 DUDX -230.307 -17.1644 466.488 LINE MINIMIZER REDUCING GRADIENT FROM 44409 TO 44.409 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 4067.7991 6367.8858 3761.1681 661.5806 -44.4736 2774.9323 0.0000 173241.6295 0.0000 190830.5217 0.0000 190830.5217 190830.5217 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000453041 DU 0 1.2306 DUDX -44409 -44409 50074.6 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 4065.6816 6365.0609 3752.0330 660.7892 -44.4947 2776.4682 0.0000 173249.0016 0.0000 190824.5397 0.0000 190824.5397 190824.5397 0.0000 LINE MINIMIZER BRACKET: DX 0.000213464 0.000239577 DU -4.75134 5.98195 DUDX -44409 -61.8681 50074.6 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 4065.8184 6365.2913 3752.6157 660.8409 -44.4926 2776.2896 0.0000 173248.2346 0.0000 190824.5979 0.0000 190824.5979 190824.5979 0.0000 LINE MINIMIZER BRACKET: DX 0.000213464 2.39577e-05 DU -4.75134 0.0581539 DUDX -44409 -61.8681 4935.29 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 4065.6945 6365.0834 3752.0880 660.7941 -44.4945 2776.4500 0.0000 173248.9240 0.0000 190824.5396 0.0000 190824.5396 190824.5396 0.0000 LINE MINIMIZER BRACKET: DX 2.39577e-06 2.15619e-05 DU -0.000111355 0.0582653 DUDX -61.8681 437.617 4935.29 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 4065.6887 6365.0732 3752.0631 660.7919 -44.4946 2776.4582 0.0000 173248.9590 0.0000 190824.5395 0.0000 190824.5395 190824.5395 0.0000 LINE MINIMIZER BRACKET: DX 1.3129e-06 1.08287e-06 DU -0.000257424 0.000146069 DUDX -61.8681 211.847 437.617 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 4065.6868 6365.0700 3752.0552 660.7912 -44.4946 2776.4608 0.0000 173248.9706 0.0000 190824.5400 0.0000 190824.5400 190824.5400 0.0000 LINE MINIMIZER BRACKET: DX 3.40917e-07 1.08287e-06 DU -0.000529486 0.000146069 DUDX 140.773 211.847 437.617 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 4065.6887 6365.0732 3752.0631 660.7919 -44.4946 2776.4582 0.0000 173248.9590 0.0000 190824.5395 0.0000 190824.5395 190824.5395 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 36250.8 TO 36.2508 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 4070.5511 6369.8450 3766.5643 659.8605 -44.4649 2774.9374 0.0000 173230.9303 0.0000 190828.2239 0.0000 190828.2239 190828.2239 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000531391 DU 0 3.68443 DUDX -36250.8 -36250.8 50304.4 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 4067.0792 6366.6245 3754.3981 660.1207 -44.4824 2775.6091 0.0000 173241.1345 0.0000 190820.4838 0.0000 190820.4838 190820.4838 0.0000 LINE MINIMIZER BRACKET: DX 0.000223036 0.000308355 DU -4.05568 7.74011 DUDX -36250.8 -76.0164 50304.4 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 4067.3454 6366.8903 3755.1471 660.0599 -44.4807 2775.5151 0.0000 173240.0816 0.0000 190820.5587 0.0000 190820.5587 190820.5587 0.0000 LINE MINIMIZER BRACKET: DX 0.000223036 3.08355e-05 DU -4.05568 0.0749375 DUDX -36250.8 -76.0164 4948.45 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 4067.1050 6366.6505 3754.4684 660.1143 -44.4823 2775.5995 0.0000 173241.0286 0.0000 190820.4840 0.0000 190820.4840 190820.4840 0.0000 LINE MINIMIZER BRACKET: DX 0.000223036 3.08355e-06 DU -4.05568 0.000256685 DUDX -36250.8 -76.0164 426.145 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 4067.0854 6366.6307 3754.4148 660.1192 -44.4824 2775.6068 0.0000 173241.1094 0.0000 190820.4839 0.0000 190820.4839 190820.4839 0.0000 LINE MINIMIZER BRACKET: DX 0.000223036 7.35905e-07 DU -4.05568 0.000115858 DUDX -36250.8 -76.0164 43.8228 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 4067.0802 6366.6255 3754.4009 660.1205 -44.4824 2775.6087 0.0000 173241.1303 0.0000 190820.4837 0.0000 190820.4837 190820.4837 0.0000 LINE MINIMIZER BRACKET: DX 1.19812e-07 6.16094e-07 DU -3.64074e-05 0.000152266 DUDX -76.0164 -56.5073 43.8228 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 4067.0807 6366.6260 3754.4023 660.1204 -44.4824 2775.6085 0.0000 173241.1278 0.0000 190820.4834 0.0000 190820.4834 190820.4834 0.0000 LINE MINIMIZER BRACKET: DX 6.16094e-08 5.54484e-07 DU -0.000389184 0.00054145 DUDX -56.5073 -46.471 43.8228 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 4067.0812 6366.6265 3754.4035 660.1202 -44.4824 2775.6084 0.0000 173241.1269 0.0000 190820.4843 0.0000 190820.4843 190820.4843 0.0000 LINE MINIMIZER BRACKET: DX 6.16094e-08 5.54484e-08 DU -0.000389184 0.000939815 DUDX -56.5073 -46.471 -37.4424 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 4067.0807 6366.6260 3754.4023 660.1204 -44.4824 2775.6085 0.0000 173241.1278 0.0000 190820.4834 0.0000 190820.4834 190820.4834 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 39443.7 TO 39.4437 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 4074.3474 6368.6766 3766.7954 660.0609 -44.4652 2776.2415 0.0000 173220.5337 0.0000 190822.1904 0.0000 190822.1904 190822.1904 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000472139 DU 0 1.70707 DUDX -39443.7 -39443.7 46601.6 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 4069.7822 6367.1167 3756.8045 659.8535 -44.4748 2775.6872 0.0000 173231.4582 0.0000 190816.2274 0.0000 190816.2274 190816.2274 0.0000 LINE MINIMIZER BRACKET: DX 0.000216247 0.000255892 DU -4.25597 5.96304 DUDX -39443.7 24.7096 46601.6 LINE MINIMIZER REDUCING GRADIENT FROM 45315.4 TO 45.3154 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 4079.2797 6369.6733 3763.5251 662.5898 -44.4661 2776.2697 0.0000 173209.9931 0.0000 190816.8647 0.0000 190816.8647 190816.8647 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000394201 DU 0 0.637309 DUDX -45315.4 -45315.4 48673.9 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 4073.7682 6367.9367 3757.0869 660.9482 -44.4708 2775.7671 0.0000 173220.8735 0.0000 190811.9097 0.0000 190811.9097 190811.9097 0.0000 LINE MINIMIZER BRACKET: DX 0.000190311 0.00020389 DU -4.31768 4.95499 DUDX -45315.4 -27.3663 48673.9 LINE MINIMIZER REDUCING GRADIENT FROM 37669.7 TO 37.6697 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 4084.7500 6372.4951 3759.2514 663.8984 -44.4771 2773.2231 0.0000 173200.4336 0.0000 190809.5744 0.0000 190809.5744 190809.5744 0.0000 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 4099.5447 6380.0508 3779.4294 668.5035 -44.4817 2772.2824 0.0000 173181.7844 0.0000 190837.1134 0.0000 190837.1134 190837.1134 0.0000 LINE MINIMIZER BRACKET: DX 0.000453719 0.000453719 DU -2.33534 27.539 DUDX -37669.7 27549.6 94264.6 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 4079.6629 6370.2106 3756.1480 662.4533 -44.4747 2774.1122 0.0000 173208.8354 0.0000 190806.9478 0.0000 190806.9478 190806.9478 0.0000 LINE MINIMIZER BRACKET: DX 0.000262572 0.000191147 DU -4.96194 2.62661 DUDX -37669.7 -54.8911 27549.6 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 4080.1414 6370.4152 3756.3145 662.5846 -44.4750 2774.0110 0.0000 173207.9813 0.0000 190806.9731 0.0000 190806.9731 190806.9731 0.0000 LINE MINIMIZER BRACKET: DX 0.000262572 1.91147e-05 DU -4.96194 0.0253088 DUDX -37669.7 -54.8911 2701.39 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 4079.7105 6370.2308 3756.1632 662.4663 -44.4747 2774.1020 0.0000 173208.7496 0.0000 190806.9476 0.0000 190806.9476 190806.9476 0.0000 LINE MINIMIZER BRACKET: DX 1.91147e-06 1.72033e-05 DU -0.000159145 0.0254679 DUDX -54.8911 220.627 2701.39 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 4079.6932 6370.2235 3756.1576 662.4616 -44.4747 2774.1057 0.0000 173208.7812 0.0000 190806.9481 0.0000 190806.9481 190806.9481 0.0000 LINE MINIMIZER BRACKET: DX 6.93886e-07 1.72033e-05 DU -0.000465236 0.0254679 DUDX 120.606 220.627 2701.39 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 4079.7105 6370.2308 3756.1632 662.4663 -44.4747 2774.1020 0.0000 173208.7496 0.0000 190806.9476 0.0000 190806.9476 190806.9476 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 33076 TO 33.076 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 4085.3567 6374.9536 3763.3065 661.7766 -44.4699 2772.0603 0.0000 173190.3753 0.0000 190803.3590 0.0000 190803.3590 190803.3590 0.0000 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 4094.7165 6382.5135 3785.0138 662.5102 -44.4635 2771.5133 0.0000 173173.8061 0.0000 190825.6098 0.0000 190825.6098 190825.6098 0.0000 LINE MINIMIZER BRACKET: DX 0.000489721 0.000489721 DU -3.58865 22.2509 DUDX -33076 18640.2 72511.3 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 4082.9064 6372.9329 3759.0800 661.8609 -44.4718 2772.6313 0.0000 173196.7934 0.0000 190801.7330 0.0000 190801.7330 190801.7330 0.0000 LINE MINIMIZER BRACKET: DX 0.000313958 0.000175764 DU -5.21459 1.62594 DUDX -33076 -89.1762 18640.2 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 4083.1300 6373.1185 3759.4184 661.8442 -44.4717 2772.5659 0.0000 173196.1418 0.0000 190801.7472 0.0000 190801.7472 190801.7472 0.0000 LINE MINIMIZER BRACKET: DX 0.000313958 1.75764e-05 DU -5.21459 0.0142029 DUDX -33076 -89.1762 1772.48 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 4082.9285 6372.9513 3759.1130 661.8591 -44.4718 2772.6247 0.0000 173196.7282 0.0000 190801.7330 0.0000 190801.7330 190801.7330 0.0000 LINE MINIMIZER BRACKET: DX 1.75764e-06 1.58187e-05 DU -7.43844e-06 0.0142103 DUDX -89.1762 96.8907 1772.48 LINE MINIMIZER REDUCING GRADIENT FROM 39131.7 TO 39.1317 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 4083.2323 6377.8233 3764.1888 663.0232 -44.4712 2773.8616 0.0000 173180.3386 0.0000 190797.9965 0.0000 190797.9965 190797.9965 0.0000 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 4086.7848 6385.1798 3783.4191 665.4760 -44.4689 2776.4230 0.0000 173165.8933 0.0000 190818.7071 0.0000 190818.7071 190818.7071 0.0000 LINE MINIMIZER BRACKET: DX 0.000400752 0.000400752 DU -3.7365 20.7106 DUDX -39131.7 20888.6 82703.2 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 4082.7635 6375.8592 3760.8390 662.4751 -44.4716 2773.2932 0.0000 173185.8013 0.0000 190796.5597 0.0000 190796.5597 190796.5597 0.0000 LINE MINIMIZER BRACKET: DX 0.000262213 0.000138539 DU -5.17335 1.43685 DUDX -39131.7 -119.073 20888.6 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 4082.7930 6376.0423 3761.0980 662.5230 -44.4716 2773.3432 0.0000 173185.2451 0.0000 190796.5729 0.0000 190796.5729 190796.5729 0.0000 LINE MINIMIZER BRACKET: DX 0.000262213 1.38539e-05 DU -5.17335 0.013272 DUDX -39131.7 -119.073 1972.66 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 4082.7663 6375.8774 3760.8642 662.4798 -44.4716 2773.2981 0.0000 173185.7456 0.0000 190796.5597 0.0000 190796.5597 190796.5597 0.0000 LINE MINIMIZER BRACKET: DX 0.000262213 1.38539e-06 DU -5.17335 1.55402e-05 DUDX -39131.7 -119.073 90.0097 LINE MINIMIZER REDUCING GRADIENT FROM 38151.9 TO 38.1519 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 4079.9594 6382.5884 3767.3670 663.1788 -44.4796 2774.6847 0.0000 173171.2714 0.0000 190794.5701 0.0000 190794.5701 190794.5701 0.0000 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 4079.9250 6391.5429 3791.1676 665.1876 -44.4856 2777.3278 0.0000 173158.7480 0.0000 190819.4132 0.0000 190819.4132 190819.4132 0.0000 LINE MINIMIZER BRACKET: DX 0.0003989 0.0003989 DU -1.98954 24.8431 DUDX -38151.9 28409.6 96435.5 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 4080.8188 6379.4610 3762.4950 662.7215 -44.4764 2773.9504 0.0000 173177.1980 0.0000 190792.1683 0.0000 190792.1683 190792.1683 0.0000 LINE MINIMIZER BRACKET: DX 0.000229236 0.000169664 DU -4.39141 2.40187 DUDX -38151.9 -76.2938 28409.6 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 4080.7106 6379.7555 3762.8416 662.7566 -44.4768 2774.0139 0.0000 173176.5894 0.0000 190792.1908 0.0000 190792.1908 190792.1908 0.0000 LINE MINIMIZER BRACKET: DX 0.000229236 1.69664e-05 DU -4.39141 0.0225382 DUDX -38151.9 -76.2938 2763.22 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 4080.8078 6379.4902 3762.5283 662.7249 -44.4765 2773.9566 0.0000 173177.1367 0.0000 190792.1680 0.0000 190792.1680 190792.1680 0.0000 LINE MINIMIZER BRACKET: DX 1.69664e-06 1.52698e-05 DU -0.000209756 0.022748 DUDX -76.2938 207.518 2763.22 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 4080.8113 6379.4811 3762.5178 662.7238 -44.4765 2773.9547 0.0000 173177.1564 0.0000 190792.1686 0.0000 190792.1686 190792.1686 0.0000 LINE MINIMIZER BRACKET: DX 5.31611e-07 1.52698e-05 DU -0.000558116 0.022748 DUDX 118.587 207.518 2763.22 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 4080.8078 6379.4902 3762.5283 662.7249 -44.4765 2773.9566 0.0000 173177.1367 0.0000 190792.1680 0.0000 190792.1680 190792.1680 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 48563.2 TO 48.5632 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 4079.4511 6383.8654 3769.0730 662.9294 -44.4882 2773.5965 0.0000 173165.4234 0.0000 190789.8505 0.0000 190789.8505 190789.8505 0.0000 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 4081.1105 6390.5254 3791.3045 664.2958 -44.4979 2774.3344 0.0000 173155.7022 0.0000 190812.7750 0.0000 190812.7750 190812.7750 0.0000 LINE MINIMIZER BRACKET: DX 0.000306379 0.000306379 DU -2.3176 22.9245 DUDX -48563.2 33462.3 116387 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 4079.6453 6381.8068 3764.4970 662.7045 -44.4837 2773.6189 0.0000 173169.9752 0.0000 190787.7639 0.0000 190787.7639 190787.7639 0.0000 LINE MINIMIZER BRACKET: DX 0.000181434 0.000124944 DU -4.40411 2.08651 DUDX -48563.2 -34.646 33462.3 LINE MINIMIZER REDUCING GRADIENT FROM 40517.2 TO 40.5172 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 4078.5712 6385.3101 3769.0664 663.9759 -44.4894 2771.9929 0.0000 173161.1432 0.0000 190785.5702 0.0000 190785.5702 190785.5702 0.0000 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 4080.3808 6391.0598 3789.6968 666.4852 -44.4929 2771.4488 0.0000 173154.3747 0.0000 190808.9532 0.0000 190808.9532 190808.9532 0.0000 LINE MINIMIZER BRACKET: DX 0.000363142 0.000363142 DU -2.19372 23.383 DUDX -40517.2 28793 100366 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 4078.6709 6383.5906 3765.2475 663.3006 -44.4873 2772.5411 0.0000 173164.5598 0.0000 190783.4233 0.0000 190783.4233 190783.4233 0.0000 LINE MINIMIZER BRACKET: DX 0.000213059 0.000150083 DU -4.34067 2.14695 DUDX -40517.2 -115.636 28793 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 4078.6390 6383.7453 3765.5064 663.3586 -44.4875 2772.4783 0.0000 173164.2031 0.0000 190783.4433 0.0000 190783.4433 190783.4433 0.0000 LINE MINIMIZER BRACKET: DX 0.000213059 1.50083e-05 DU -4.34067 0.0200534 DUDX -40517.2 -115.636 2758.06 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 4078.6675 6383.6059 3765.2722 663.3063 -44.4873 2772.5348 0.0000 173164.5233 0.0000 190783.4226 0.0000 190783.4226 190783.4226 0.0000 LINE MINIMIZER BRACKET: DX 1.50083e-06 1.35074e-05 DU -0.000641834 0.0206953 DUDX -115.636 171.56 2758.06 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 4078.6680 6383.6037 3765.2686 663.3055 -44.4873 2772.5357 0.0000 173164.5285 0.0000 190783.4227 0.0000 190783.4227 190783.4227 0.0000 LINE MINIMIZER BRACKET: DX 2.1485e-07 1.35074e-05 DU -7.47605e-05 0.0206953 DUDX 130.443 171.56 2758.06 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 4078.6675 6383.6059 3765.2722 663.3063 -44.4873 2772.5348 0.0000 173164.5233 0.0000 190783.4226 0.0000 190783.4226 190783.4226 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 38836.7 TO 38.8367 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 4076.1187 6387.9665 3767.6954 664.3449 -44.4804 2771.4952 0.0000 173156.8797 0.0000 190780.0200 0.0000 190780.0200 190780.0200 0.0000 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 4076.4816 6394.6438 3783.2581 666.3773 -44.4713 2771.4509 0.0000 173151.3733 0.0000 190799.1138 0.0000 190799.1138 190799.1138 0.0000 LINE MINIMIZER BRACKET: DX 0.000372791 0.000372791 DU -3.40261 19.0937 DUDX -38836.7 20802.2 81859.4 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 4076.6793 6386.1893 3765.3627 663.8708 -44.4831 2771.7506 0.0000 173159.3099 0.0000 190778.6795 0.0000 190778.6795 190778.6795 0.0000 LINE MINIMIZER BRACKET: DX 0.000243239 0.000129552 DU -4.7431 1.3405 DUDX -38836.7 -78.9767 20802.2 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 4076.6076 6386.3545 3765.5244 663.9128 -44.4828 2771.7198 0.0000 173159.0556 0.0000 190778.6919 0.0000 190778.6919 190778.6919 0.0000 LINE MINIMIZER BRACKET: DX 0.000243239 1.29552e-05 DU -4.7431 0.0123319 DUDX -38836.7 -78.9767 2001.11 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 4076.6720 6386.2057 3765.3782 663.8750 -44.4831 2771.7474 0.0000 173159.2843 0.0000 190778.6795 0.0000 190778.6795 190778.6795 0.0000 LINE MINIMIZER BRACKET: DX 1.29552e-06 1.16597e-05 DU -6.14829e-05 0.0123933 DUDX -78.9767 128.954 2001.11 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 4076.6747 6386.1997 3765.3725 663.8734 -44.4831 2771.7486 0.0000 173159.2938 0.0000 190778.6796 0.0000 190778.6796 190778.6796 0.0000 LINE MINIMIZER BRACKET: DX 4.73501e-07 1.16597e-05 DU -0.000139848 0.0123933 DUDX 52.9566 128.954 2001.11 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 4076.6720 6386.2057 3765.3782 663.8750 -44.4831 2771.7474 0.0000 173159.2843 0.0000 190778.6795 0.0000 190778.6795 190778.6795 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 46167.1 TO 46.1671 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 4073.1383 6392.2273 3768.7902 664.4153 -44.4754 2771.5386 0.0000 173150.8933 0.0000 190776.5276 0.0000 190776.5276 190776.5276 0.0000 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 4072.0206 6400.5010 3788.1506 666.1469 -44.4652 2772.3865 0.0000 173144.7941 0.0000 190799.5345 0.0000 190799.5345 190799.5345 0.0000 LINE MINIMIZER BRACKET: DX 0.000312981 0.000312981 DU -2.15185 23.0069 DUDX -46167.1 32854.3 114646 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 4074.3146 6389.4650 3765.4600 664.0475 -44.4789 2771.5069 0.0000 173154.0992 0.0000 190774.4144 0.0000 190774.4144 190774.4144 0.0000 LINE MINIMIZER BRACKET: DX 0.000183571 0.000129409 DU -4.2651 2.11325 DUDX -46167.1 -137.183 32854.3 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 4074.1788 6389.7239 3765.6708 664.0751 -44.4785 2771.5023 0.0000 173153.7615 0.0000 190774.4340 0.0000 190774.4340 190774.4340 0.0000 LINE MINIMIZER BRACKET: DX 0.000183571 1.29409e-05 DU -4.2651 0.0195945 DUDX -46167.1 -137.183 3143.44 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 4074.3009 6389.4907 3765.4799 664.0501 -44.4788 2771.5063 0.0000 173154.0661 0.0000 190774.4152 0.0000 190774.4152 190774.4152 0.0000 LINE MINIMIZER BRACKET: DX 0.000183571 1.29409e-06 DU -4.2651 0.000855213 DUDX -46167.1 -137.183 190.702 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 4074.3133 6389.4676 3765.4620 664.0477 -44.4789 2771.5068 0.0000 173154.0964 0.0000 190774.4149 0.0000 190774.4149 190774.4149 0.0000 LINE MINIMIZER BRACKET: DX 0.000183571 1.29409e-07 DU -4.2651 0.000489846 DUDX -46167.1 -137.183 -104.399 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 4074.3146 6389.4650 3765.4600 664.0475 -44.4789 2771.5069 0.0000 173154.0992 0.0000 190774.4144 0.0000 190774.4144 190774.4144 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 36478.6 TO 36.4786 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 4071.1563 6392.2496 3771.5269 664.9297 -44.4844 2769.9338 0.0000 173145.7129 0.0000 190771.0248 0.0000 190771.0248 190771.0248 0.0000 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 4070.4971 6397.3659 3791.1388 666.9413 -44.4873 2769.5398 0.0000 173139.7123 0.0000 190790.7079 0.0000 190790.7079 190790.7079 0.0000 LINE MINIMIZER BRACKET: DX 0.000399701 0.000399701 DU -3.38959 19.6831 DUDX -36478.6 19915.8 79091.4 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 4071.9891 6391.0078 3767.8767 664.4922 -44.4828 2770.3647 0.0000 173148.3948 0.0000 190769.6426 0.0000 190769.6426 190769.6426 0.0000 LINE MINIMIZER BRACKET: DX 0.000259535 0.000140166 DU -4.77172 1.38213 DUDX -36478.6 -134.768 19915.8 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 4071.8924 6391.1191 3768.1672 664.5297 -44.4829 2770.3154 0.0000 173148.1137 0.0000 190769.6546 0.0000 190769.6546 190769.6546 0.0000 LINE MINIMIZER BRACKET: DX 0.000259535 1.40166e-05 DU -4.77172 0.0119879 DUDX -36478.6 -134.768 1857.13 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 4071.9793 6391.0188 3767.9050 664.4959 -44.4828 2770.3597 0.0000 173148.3666 0.0000 190769.6426 0.0000 190769.6426 190769.6426 0.0000 LINE MINIMIZER BRACKET: DX 1.40166e-06 1.2615e-05 DU -5.13107e-05 0.0120392 DUDX -134.768 64.2924 1857.13 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 4071.9825 6391.0153 3767.8960 664.4947 -44.4828 2770.3613 0.0000 173148.3753 0.0000 190769.6424 0.0000 190769.6424 190769.6424 0.0000 LINE MINIMIZER BRACKET: DX 9.55099e-07 4.46566e-07 DU -0.000296606 0.000245295 DUDX -134.768 0.865284 64.2924 LINE MINIMIZER REDUCING GRADIENT FROM 44275.3 TO 44.2753 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 4071.5723 6395.3387 3772.0948 665.9225 -44.4873 2766.3421 0.0000 173140.6307 0.0000 190767.4138 0.0000 190767.4138 190767.4138 0.0000 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 4073.7509 6402.1044 3791.3866 668.4737 -44.4891 2763.6848 0.0000 173135.2828 0.0000 190790.1942 0.0000 190790.1942 190790.1942 0.0000 LINE MINIMIZER BRACKET: DX 0.000323494 0.000323494 DU -2.22853 22.7804 DUDX -44275.3 31107.1 110440 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 4071.4436 6393.2744 3768.5743 665.2024 -44.4858 2767.8451 0.0000 173143.5209 0.0000 190765.3750 0.0000 190765.3750 190765.3750 0.0000 LINE MINIMIZER BRACKET: DX 0.000191073 0.000132421 DU -4.26737 2.03884 DUDX -44275.3 -204.387 31107.1 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 4071.4377 6393.4625 3768.8132 665.2660 -44.4860 2767.6854 0.0000 173143.2140 0.0000 190765.3928 0.0000 190765.3928 190765.3928 0.0000 LINE MINIMIZER BRACKET: DX 0.000191073 1.32421e-05 DU -4.26737 0.0178658 DUDX -44275.3 -204.387 2893.71 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 4071.4428 6393.2931 3768.5971 665.2087 -44.4858 2767.8290 0.0000 173143.4901 0.0000 190765.3749 0.0000 190765.3749 190765.3749 0.0000 LINE MINIMIZER BRACKET: DX 1.32421e-06 1.19179e-05 DU -5.39025e-05 0.0179197 DUDX -204.387 105.143 2893.71 LINE MINIMIZER REDUCING GRADIENT FROM 40927.4 TO 40.9274 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 4073.2852 6396.0229 3771.7336 666.3945 -44.4760 2763.1959 0.0000 173136.6716 0.0000 190762.8276 0.0000 190762.8276 190762.8276 0.0000 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 4077.1776 6400.8700 3787.8349 668.6059 -44.4636 2759.9901 0.0000 173131.8605 0.0000 190781.8754 0.0000 190781.8754 190781.8754 0.0000 LINE MINIMIZER BRACKET: DX 0.000321521 0.000321521 DU -2.54733 19.0478 DUDX -40927.4 25307.3 93707.2 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 4072.3582 6394.7350 3768.9994 665.8211 -44.4800 2764.8179 0.0000 173139.0332 0.0000 190761.2847 0.0000 190761.2847 190761.2847 0.0000 LINE MINIMIZER BRACKET: DX 0.000199089 0.000122432 DU -4.09019 1.54286 DUDX -40927.4 -73.5543 25307.3 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 4072.4381 6394.8501 3769.1878 665.8717 -44.4796 2764.6473 0.0000 173138.7840 0.0000 190761.2994 0.0000 190761.2994 190761.2994 0.0000 LINE MINIMIZER BRACKET: DX 0.000199089 1.22432e-05 DU -4.09019 0.0146138 DUDX -40927.4 -73.5543 2458.43 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 4072.3660 6394.7464 3769.0174 665.8261 -44.4800 2764.8007 0.0000 173139.0082 0.0000 190761.2848 0.0000 190761.2848 190761.2848 0.0000 LINE MINIMIZER BRACKET: DX 0.000199089 1.22432e-06 DU -4.09019 9.66577e-05 DUDX -40927.4 -73.5543 179.521 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 4072.3601 6394.7378 3769.0037 665.8223 -44.4800 2764.8138 0.0000 173139.0274 0.0000 190761.2850 0.0000 190761.2850 190761.2850 0.0000 LINE MINIMIZER BRACKET: DX 0.000199089 2.95253e-07 DU -4.09019 0.000240659 DUDX -40927.4 -73.5543 -12.5238 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 4072.3582 6394.7350 3768.9994 665.8211 -44.4800 2764.8179 0.0000 173139.0332 0.0000 190761.2847 0.0000 190761.2847 190761.2847 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 32747.1 TO 32.7471 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 4073.9640 6399.0371 3769.6880 666.9845 -44.4712 2761.1534 0.0000 173131.1723 0.0000 190757.5280 0.0000 190757.5280 190757.5280 0.0000 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 4077.5294 6405.3714 3779.3438 668.9376 -44.4600 2759.0994 0.0000 173124.9642 0.0000 190770.7857 0.0000 190770.7857 190770.7857 0.0000 LINE MINIMIZER BRACKET: DX 0.000367755 0.000367755 DU -3.75672 13.2577 DUDX -32747.1 12545.8 60024.8 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 4073.3380 6397.6494 3768.5947 666.5842 -44.4739 2762.0275 0.0000 173133.1780 0.0000 190756.8979 0.0000 190756.8979 190756.8979 0.0000 LINE MINIMIZER BRACKET: DX 0.000266403 0.000101352 DU -4.38684 0.630121 DUDX -32747.1 -90.2456 12545.8 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 4073.3942 6397.7813 3768.6732 666.6215 -44.4736 2761.9350 0.0000 173132.9716 0.0000 190756.9032 0.0000 190756.9032 190756.9032 0.0000 LINE MINIMIZER BRACKET: DX 0.000266403 1.01352e-05 DU -4.38684 0.00528425 DUDX -32747.1 -90.2456 1166.53 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 4073.3436 6397.6625 3768.6022 666.5879 -44.4739 2762.0182 0.0000 173133.1573 0.0000 190756.8978 0.0000 190756.8978 190756.8978 0.0000 LINE MINIMIZER BRACKET: DX 1.01352e-06 9.12172e-06 DU -4.84259e-05 0.00533267 DUDX -90.2456 35.368 1166.53 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 4073.3424 6397.6597 3768.6006 666.5871 -44.4739 2762.0202 0.0000 173133.1619 0.0000 190756.8981 0.0000 190756.8981 190756.8981 0.0000 LINE MINIMIZER BRACKET: DX 2.15558e-07 9.12172e-06 DU -0.000236827 0.00533267 DUDX 8.64872 35.368 1166.53 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 4073.3436 6397.6625 3768.6022 666.5879 -44.4739 2762.0182 0.0000 173133.1573 0.0000 190756.8978 0.0000 190756.8978 190756.8978 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 37191.9 TO 37.1919 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 4074.8702 6401.4469 3772.1345 667.9331 -44.4667 2759.0073 0.0000 173125.2922 0.0000 190756.2174 0.0000 190756.2174 190756.2174 0.0000 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 4078.4655 6406.9861 3789.1709 670.0886 -44.4574 2757.9075 0.0000 173118.8781 0.0000 190777.0393 0.0000 190777.0393 190777.0393 0.0000 LINE MINIMIZER BRACKET: DX 0.000302366 0.000302366 DU -0.680456 20.8219 DUDX -37191.9 32898.8 105425 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 4073.9179 6399.4594 3768.7715 667.2011 -44.4704 2760.2245 0.0000 173128.7945 0.0000 190753.8986 0.0000 190753.8986 190753.8986 0.0000 LINE MINIMIZER BRACKET: DX 0.000160863 0.000141504 DU -2.99928 2.31882 DUDX -37191.9 -75.4546 32898.8 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 4073.9939 6399.6410 3768.9733 667.2662 -44.4700 2760.0864 0.0000 173128.4305 0.0000 190753.9214 0.0000 190753.9214 190753.9214 0.0000 LINE MINIMIZER BRACKET: DX 0.000160863 1.41504e-05 DU -2.99928 0.0227974 DUDX -37191.9 -75.4546 3203.59 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 4073.9253 6399.4774 3768.7903 667.2075 -44.4703 2760.2106 0.0000 173128.7586 0.0000 190753.8994 0.0000 190753.8994 190753.8994 0.0000 LINE MINIMIZER BRACKET: DX 0.000160863 1.41504e-06 DU -2.99928 0.000822057 DUDX -37191.9 -75.4546 252.287 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 4073.9187 6399.4612 3768.7734 667.2017 -44.4703 2760.2231 0.0000 173128.7914 0.0000 190753.8992 0.0000 190753.8992 190753.8992 0.0000 LINE MINIMIZER BRACKET: DX 0.000160863 1.41504e-07 DU -2.99928 0.000594305 DUDX -37191.9 -75.4546 -42.6778 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 4073.9179 6399.4594 3768.7715 667.2011 -44.4704 2760.2245 0.0000 173128.7945 0.0000 190753.8986 0.0000 190753.8986 190753.8986 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 33926 TO 33.926 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 4074.6359 6403.4678 3770.7488 668.5202 -44.4596 2757.7394 0.0000 173120.4812 0.0000 190751.1337 0.0000 190751.1337 190751.1337 0.0000 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 4077.6873 6409.2612 3780.8616 670.5528 -44.4468 2757.4819 0.0000 173113.4800 0.0000 190764.8781 0.0000 190764.8781 190764.8781 0.0000 LINE MINIMIZER BRACKET: DX 0.000314614 0.000314614 DU -2.76483 13.7443 DUDX -33926 16811.4 71376.4 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 4074.1581 6401.9560 3769.1962 668.0082 -44.4634 2758.3539 0.0000 173123.0689 0.0000 190750.2779 0.0000 190750.2779 190750.2779 0.0000 LINE MINIMIZER BRACKET: DX 0.000211309 0.000103305 DU -3.62065 0.855816 DUDX -33926 -171.793 16811.4 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 4074.1950 6402.0985 3769.3118 668.0560 -44.4630 2758.2827 0.0000 173122.8040 0.0000 190750.2850 0.0000 190750.2850 190750.2850 0.0000 LINE MINIMIZER BRACKET: DX 0.000211309 1.03305e-05 DU -3.62065 0.0070383 DUDX -33926 -171.793 1509.13 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 4074.1617 6401.9702 3769.2074 668.0130 -44.4633 2758.3466 0.0000 173123.0422 0.0000 190750.2779 0.0000 190750.2779 190750.2779 0.0000 LINE MINIMIZER BRACKET: DX 1.04015e-06 9.29038e-06 DU -4.45328e-05 0.00708283 DUDX -171.793 -2.71114 1509.13 LINE MINIMIZER REDUCING GRADIENT FROM 24968.3 TO 24.9683 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 4074.3272 6405.9096 3773.0989 668.4170 -44.4569 2756.5464 0.0000 173114.4066 0.0000 190748.2488 0.0000 190748.2488 190748.2488 0.0000 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 4076.6231 6411.5836 3785.6360 669.5816 -44.4483 2757.3203 0.0000 173106.9875 0.0000 190763.2839 0.0000 190763.2839 190763.2839 0.0000 LINE MINIMIZER BRACKET: DX 0.000409398 0.000409398 DU -2.02907 15.0351 DUDX -24968.3 15397.1 58727.8 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 4074.0289 6404.2172 3770.5983 668.1747 -44.4596 2756.9793 0.0000 173117.5304 0.0000 190747.0692 0.0000 190747.0692 190747.0692 0.0000 LINE MINIMIZER BRACKET: DX 0.000254546 0.000154853 DU -3.20867 1.17959 DUDX -24968.3 -110.769 15397.1 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: 42.6927, 0.0210097/step Wall: 42.9506, 0.0211389/step, 0 hours remaining, 82.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 4074.0289 6404.2172 3770.5983 668.1747 -44.4596 2756.9793 0.0000 173117.5304 0.0000 190747.0692 0.0000 190747.0692 190747.0692 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 0.000 seconds, 82.770 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.000 seconds, 82.770 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 4074.0289 6404.2172 3770.5983 668.1747 -44.4596 2756.9793 0.0000 173117.5304 4336.4534 195083.5226 297.0195 190747.0692 195059.2066 297.0195 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 0.003 seconds, 82.770 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 2000 The last velocity output (seq=-2) takes 0.000 seconds, 82.770 MB of memory in use ==================================================== WallClock: 43.136047 CPUTime: 42.872574 Memory: 82.769531 MB [Partition 0][Node 0] End of program