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-1-13 xiaogenz Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00337732 s CkLoopLib is used in SMP with simple dynamic scheduling (converse-level notification) Info: 58.5234 MB of memory in use based on /proc/self/stat Info: Configuration file is /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6c54A/logfile2/adk-step3.namd Info: Changed directory to /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6c54A/logfile2 TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: VELOCITY FILE adk-step2.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 80 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME adk-step3.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME adk-step3 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME adk-step3.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 9 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: GRID FORCE ACTIVE Info: Please include this reference in published work using Info: the Gridforce module of NAMD: David Wells, Volha Abramkina, Info: and Aleksei Aksimentiev, J. Chem. Phys. 127:125101-10 (2007). Info: MGRIDFORCE key 0 Info: Potfile /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6c54A/logfile2/initial_model_MD_rig-grid.dx Info: Scale 10 10 10 Info: File /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6c54A/logfile2/initial_model_MD_rig_autopsf-grid.pdb Info: Col O Info: ChargeCol B Info: VOffset 0 0 0 Info: Continuous K1 FALSE Info: Continuous K2 FALSE Info: Continuous K3 FALSE Info: Volts FALSE Info: Gridforce-Lite FALSE Info: Gridforce-CheckSize TRUE Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : WATER Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1637095696 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6c54A/logfile2/initial_model_MD_rig_autopsf.pdb Info: STRUCTURE FILE /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6c54A/logfile2/initial_model_MD_rig_autopsf.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_prot.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES adk-step2.restart.coor Info: SUMMARY OF PARAMETERS: Info: 132 BONDS Info: 362 ANGLES Info: 702 DIHEDRAL Info: 35 IMPROPER Info: 6 CROSSTERM Info: 53 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.0794855 Info: READING EXTRA BONDS FILE /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6c54A/logfile2/initial_model_MD_rig-extrabonds.txt Info: READING EXTRA BONDS FILE /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6c54A/logfile2/initial_model_MD_rig-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6c54A/logfile2/initial_model_MD_rig-extrabonds-chaira.txt Info: READ 114 EXTRA BONDS Info: READ 114 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 806 EXTRA DIHEDRALS Info: READ 700 EXTRA IMPROPERS Info: Reading pdb file /expanse/lustre/projects/mia174/xiaogenz/Program/DEMO/test/real/MDFF_final/6c54A/logfile2/initial_model_MD_rig_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.00665877 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 5492 ATOMS Info: 5655 BONDS Info: 10143 ANGLES Info: 15428 DIHEDRALS Info: 1722 IMPROPERS Info: 345 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 16476 DEGREES OF FREEDOM Info: 2731 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 2731 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 38765.7 amu Info: TOTAL CHARGE = -0.999996 e Info: ***************************** Info: Reading from binary file adk-step2.restart.coor Info: Info: Entering startup at 0.120544 s, 64.4336 MB of memory in use Info: Startup phase 0 took 5.359e-05 s, 64.4336 MB of memory in use Info: ADDED 29994 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00385313 s, 66.1484 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 0.000314663 s, 66.4766 MB of memory in use Info: Startup phase 3 took 1.5198e-05 s, 66.4766 MB of memory in use Info: Startup phase 4 took 1.4197e-05 s, 66.4766 MB of memory in use Info: Startup phase 5 took 7.4049e-05 s, 66.4766 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS 441.556 394.799 259.182 525.994 451.147 321.645 Info: ADJUSTED ATOMS MINMAX IS 456.43 404.685 266.528 520.171 446.843 309.337 Info: PATCH GRID IS 5 BY 4 BY 4 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 -0.0621654 0.0162396 0.116797 Info: LARGEST PATCH (32) HAS 268 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 0.00334441 s, 67.7266 MB of memory in use Info: Startup phase 7 took 3.3804e-05 s, 67.7266 MB of memory in use Info: Startup phase 8 took 1.2373e-05 s, 67.7266 MB of memory in use Info: Startup phase 9 took 1.2243e-05 s, 67.7266 MB of memory in use Info: Startup phase 10 took 1.1431e-05 s, 67.7266 MB of memory in use Info: Startup phase 11 took 1.2364e-05 s, 67.7266 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 4.8691e-05 s, 67.7266 MB of memory in use Info: CREATING 1175 COMPUTE OBJECTS Info: Startup phase 13 took 0.0022628 s, 70.8242 MB of memory in use Info: Startup phase 14 took 2.9215e-05 s, 70.8242 MB of memory in use Info: Startup phase 15 took 0.000149832 s, 81.0508 MB of memory in use Info: Finished startup at 0.130786 s, 81.0508 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 1807.8995 3333.9907 3414.5721 683.8928 -39.2846 -1350.6787 0.0000 259561.1958 0.0000 267411.5876 0.0000 267411.5876 267411.5876 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 9.44849e+06 TO 9448.49 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 705.9297 2769.1697 4120.3004 694.0243 -39.5907 -1323.7958 0.0000 258831.1369 0.0000 265757.1746 0.0000 265757.1746 265757.1746 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 3370.0126 3240.3522 7813.9713 1009.7753 -39.8930 -1242.6907 0.0000 258115.1895 0.0000 272266.7171 0.0000 272266.7171 272266.7171 0.0000 LINE MINIMIZER BRACKET: DX 0.000614002 0.000614002 DU -1654.41 6509.54 DUDX -9.44849e+06 4.01651e+06 1.71278e+07 PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 639.4804 2830.4380 3585.8716 658.7855 -39.4995 -1337.3112 0.0000 259048.1585 0.0000 265385.9233 0.0000 265385.9233 265385.9233 0.0000 LINE MINIMIZER BRACKET: DX 0.000430262 0.000183739 DU -2025.66 371.251 DUDX -9.44849e+06 18527.1 4.01651e+06 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 672.7440 2858.1333 3500.1018 654.5012 -39.4781 -1339.7909 0.0000 259099.1581 0.0000 265405.3694 0.0000 265405.3694 265405.3694 0.0000 LINE MINIMIZER BRACKET: DX 4.30262e-05 0.000183739 DU -19.4461 371.251 DUDX -922813 18527.1 4.01651e+06 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 641.9723 2832.9800 3576.6169 658.2892 -39.4974 -1337.5708 0.0000 259053.2561 0.0000 265386.0464 0.0000 265386.0464 265386.0464 0.0000 LINE MINIMIZER BRACKET: DX 4.30262e-06 0.000183739 DU -0.123137 371.251 DUDX -75522.1 18527.1 4.01651e+06 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 639.9554 2830.9334 3584.0413 658.6868 -39.4991 -1337.3624 0.0000 259049.1595 0.0000 265385.9150 0.0000 265385.9150 265385.9150 0.0000 LINE MINIMIZER BRACKET: DX 3.45722e-06 8.45404e-07 DU -0.131426 0.00828888 DUDX -75522.1 49.2876 18527.1 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7.88742e+06 TO 7887.42 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 511.3770 2676.3582 4334.2582 703.8609 -39.5533 -1314.9112 0.0000 258706.0206 0.0000 265577.4105 0.0000 265577.4105 265577.4105 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000368893 DU 0 191.496 DUDX -7.88742e+06 -7.88742e+06 8.71887e+06 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 541.2546 2729.2882 3290.7836 629.3446 -39.5223 -1330.6009 0.0000 258887.1059 0.0000 264707.6536 0.0000 264707.6536 264707.6536 0.0000 LINE MINIMIZER BRACKET: DX 0.000173057 0.000195836 DU -678.261 869.757 DUDX -7.88742e+06 57049.8 8.71887e+06 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 548.0588 2737.1545 3267.9479 628.2304 -39.5198 -1331.5727 0.0000 258903.2266 0.0000 264713.5256 0.0000 264713.5256 264713.5256 0.0000 LINE MINIMIZER BRACKET: DX 1.73057e-05 0.000195836 DU -5.87194 869.757 DUDX -736043 57049.8 8.71887e+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: 10 541.9045 2730.0518 3287.9804 629.1928 -39.5220 -1330.7011 0.0000 258888.7173 0.0000 264707.6236 0.0000 264707.6236 264707.6236 0.0000 LINE MINIMIZER BRACKET: DX 1.55751e-05 1.73057e-06 DU -5.90194 0.0300001 DUDX -736043 -22132.6 57049.8 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 541.7216 2729.8371 3288.7547 629.2345 -39.5221 -1330.6731 0.0000 258888.2662 0.0000 264707.6189 0.0000 264707.6189 264707.6189 0.0000 LINE MINIMIZER BRACKET: DX 4.85228e-07 1.24534e-06 DU -0.00470739 0.0347075 DUDX -22132.6 72.2566 57049.8 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.69772e+06 TO 2697.72 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 428.2255 2494.0021 4313.4672 686.3609 -39.5219 -1278.1580 0.0000 258268.8984 0.0000 264873.2743 0.0000 264873.2743 264873.2743 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000689754 DU 0 165.655 DUDX -2.69772e+06 -2.69772e+06 3.10144e+06 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 452.3973 2593.5050 3359.7883 625.5973 -39.5230 -1310.2729 0.0000 258603.0673 0.0000 264284.5593 0.0000 264284.5593 264284.5593 0.0000 LINE MINIMIZER BRACKET: DX 0.000316684 0.00037307 DU -423.06 588.715 DUDX -2.69772e+06 22432.1 3.10144e+06 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 458.4730 2605.0148 3321.5452 623.6747 -39.5230 -1312.5898 0.0000 258631.5236 0.0000 264288.1184 0.0000 264288.1184 264288.1184 0.0000 LINE MINIMIZER BRACKET: DX 3.16684e-05 0.00037307 DU -3.55916 588.715 DUDX -247433 22432.1 3.10144e+06 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 452.9764 2594.6347 3355.6557 625.3822 -39.5230 -1310.5074 0.0000 258605.9120 0.0000 264284.5305 0.0000 264284.5305 264284.5305 0.0000 LINE MINIMIZER BRACKET: DX 2.85016e-05 3.16684e-06 DU -3.58789 0.0287315 DUDX -247433 -4504.04 22432.1 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 452.8799 2594.4469 3356.3365 625.4175 -39.5230 -1310.4686 0.0000 258605.4405 0.0000 264284.5297 0.0000 264284.5297 264284.5297 0.0000 LINE MINIMIZER BRACKET: DX 5.25297e-07 2.64154e-06 DU -0.000843683 0.0295752 DUDX -4504.04 -35.2166 22432.1 LINE MINIMIZER REDUCING GRADIENT FROM 4.01282e+06 TO 4012.82 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 525.3163 2272.8800 3225.5982 580.2395 -39.6484 -1160.4915 0.0000 257145.8025 0.0000 262549.6966 0.0000 262549.6966 262549.6966 0.0000 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 1420.9040 2583.0613 3435.8139 602.4474 -39.7341 -901.9787 0.0000 255698.7867 0.0000 262799.3005 0.0000 262799.3005 262799.3005 0.0000 LINE MINIMIZER BRACKET: DX 0.000677874 0.000677874 DU -1734.83 249.604 DUDX -4.01282e+06 -1.101e+06 1.84448e+06 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 764.6746 2314.7761 3264.9481 580.5262 -39.6851 -1077.7692 0.0000 256602.0213 0.0000 262409.4920 0.0000 262409.4920 262409.4920 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.550832 LDB: ============== END OF LOAD BALANCING =============== 0.550874 LDB: =============== DONE WITH MIGRATION ================ 0.550923 LINE MINIMIZER BRACKET: DX 0.000253993 0.000423882 DU -140.205 389.808 DUDX -1.101e+06 -2187.94 1.84448e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.65899e+06 TO 3658.99 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: 20 773.7147 2321.8093 3480.6439 596.9675 -39.6480 -875.8814 0.0000 255617.0479 0.0000 261874.6540 0.0000 261874.6540 261874.6540 0.0000 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 1053.8299 2591.2572 5027.8135 736.8887 -39.6033 -597.3917 0.0000 254640.9064 0.0000 263413.7008 0.0000 263413.7008 263413.7008 0.0000 LINE MINIMIZER BRACKET: DX 0.000437521 0.000437521 DU -534.838 1539.05 DUDX -3.65899e+06 1.19608e+06 5.77912e+06 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 745.9858 2295.9208 3298.2917 581.1825 -39.6579 -932.2826 0.0000 255859.8194 0.0000 261809.2597 0.0000 261809.2597 261809.2597 0.0000 LINE MINIMIZER BRACKET: DX 0.000329332 0.000108189 DU -600.232 65.3944 DUDX -3.65899e+06 9740.02 1.19608e+06 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 740.8457 2291.2067 3259.3905 577.8945 -39.6608 -948.5658 0.0000 255933.8260 0.0000 261814.9369 0.0000 261814.9369 261814.9369 0.0000 LINE MINIMIZER BRACKET: DX 3.29332e-05 0.000108189 DU -5.67721 65.3944 DUDX -354702 9740.02 1.19608e+06 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 745.4023 2295.3831 3294.0500 580.8218 -39.6582 -933.9292 0.0000 255867.2185 0.0000 261809.2881 0.0000 261809.2881 261809.2881 0.0000 LINE MINIMIZER BRACKET: DX 3.29332e-06 0.000108189 DU -0.0284486 65.3944 DUDX -26644.6 9740.02 1.19608e+06 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 745.8297 2295.7769 3297.1601 581.0862 -39.6580 -932.7194 0.0000 255861.7801 0.0000 261809.2557 0.0000 261809.2557 261809.2557 0.0000 LINE MINIMIZER BRACKET: DX 2.42064e-06 8.72689e-07 DU -0.0324427 0.00399415 DUDX -26644.6 99.9163 9740.02 LINE MINIMIZER REDUCING GRADIENT FROM 3.65481e+06 TO 3654.81 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 754.5616 2316.1255 3327.7955 597.0887 -39.6402 -608.8386 0.0000 254653.9004 0.0000 261000.9929 0.0000 261000.9929 261000.9929 0.0000 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 1500.2268 2735.4176 4013.4515 687.5353 -39.6061 -149.9076 0.0000 253458.6328 0.0000 262205.7504 0.0000 262205.7504 262205.7504 0.0000 LINE MINIMIZER BRACKET: DX 0.00049851 0.00049851 DU -808.263 1204.76 DUDX -3.65481e+06 405472 4.42088e+06 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 720.3103 2296.1838 3294.3985 592.1092 -39.6427 -646.6899 0.0000 254774.1773 0.0000 260990.8465 0.0000 260990.8465 260990.8465 0.0000 LINE MINIMIZER BRACKET: DX 0.000448646 4.98641e-05 DU -818.409 10.1464 DUDX -3.65481e+06 1472.93 405472 LINE MINIMIZER REDUCING GRADIENT FROM 2.68024e+06 TO 2680.24 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 696.6554 2325.9015 3464.9804 607.2930 -39.5195 -271.6598 0.0000 253707.0572 0.0000 260490.7083 0.0000 260490.7083 260490.7083 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 1187.8175 2680.7562 4619.2287 728.2789 -39.4039 239.9120 0.0000 252651.6082 0.0000 262068.1975 0.0000 262068.1975 262068.1975 0.0000 LINE MINIMIZER BRACKET: DX 0.000577049 0.000577049 DU -500.138 1577.49 DUDX -2.68024e+06 942644 4.51489e+06 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 653.1677 2286.9994 3322.9798 593.0697 -39.5509 -380.9750 0.0000 253983.9607 0.0000 260419.6514 0.0000 260419.6514 260419.6514 0.0000 LINE MINIMIZER BRACKET: DX 0.000426733 0.000150316 DU -571.195 71.0569 DUDX -2.68024e+06 2132.86 942644 LINE MINIMIZER REDUCING GRADIENT FROM 2.43022e+06 TO 2430.22 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 759.3242 2339.0583 3534.7496 635.7712 -39.3732 5.0334 0.0000 252965.5175 0.0000 260200.0810 0.0000 260200.0810 260200.0810 0.0000 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 1509.6773 2752.0193 4876.2761 791.6193 -39.2038 520.3039 0.0000 251959.2481 0.0000 262369.9402 0.0000 262369.9402 262369.9402 0.0000 LINE MINIMIZER BRACKET: DX 0.00058818 0.00058818 DU -219.57 2169.86 DUDX -2.43022e+06 1.67332e+06 5.69047e+06 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 638.2901 2274.3988 3306.2257 604.6534 -39.4449 -166.4663 0.0000 253380.4645 0.0000 259998.1212 0.0000 259998.1212 259998.1212 0.0000 LINE MINIMIZER BRACKET: DX 0.000347732 0.000240448 DU -421.53 201.96 DUDX -2.43022e+06 3856.49 1.67332e+06 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 629.6778 2270.0231 3289.2348 601.7182 -39.4554 -189.6287 0.0000 253440.6365 0.0000 260002.2063 0.0000 260002.2063 260002.2063 0.0000 LINE MINIMIZER BRACKET: DX 3.47732e-05 0.000240448 DU -4.08503 201.96 DUDX -238827 3856.49 1.67332e+06 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 637.3278 2273.9047 3304.3420 604.3420 -39.4460 -168.8005 0.0000 253386.4803 0.0000 259998.1505 0.0000 259998.1505 259998.1505 0.0000 LINE MINIMIZER BRACKET: DX 3.47732e-06 0.000240448 DU -0.0292518 201.96 DUDX -20399.5 3856.49 1.67332e+06 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 638.1374 2274.3203 3305.9269 604.6042 -39.4451 -166.8334 0.0000 253381.4104 0.0000 259998.1206 0.0000 259998.1206 259998.1206 0.0000 LINE MINIMIZER BRACKET: DX 2.9308e-06 5.46526e-07 DU -0.029871 0.000619228 DUDX -20399.5 44.373 3856.49 LINE MINIMIZER REDUCING GRADIENT FROM 1.82668e+06 TO 1826.68 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 596.6486 2224.3519 3401.9267 614.8353 -39.3882 103.2084 0.0000 252576.4266 0.0000 259478.0092 0.0000 259478.0092 259478.0092 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: 39 825.7087 2381.9491 4010.5392 688.3594 -39.3398 440.6588 0.0000 251778.8048 0.0000 260086.6802 0.0000 260086.6802 260086.6802 0.0000 LINE MINIMIZER BRACKET: DX 0.000593165 0.000593165 DU -520.111 608.671 DUDX -1.82668e+06 74656.8 1.9769e+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: 40 588.7123 2220.0155 3368.9446 610.9419 -39.3936 73.4009 0.0000 252656.6068 0.0000 259479.2284 0.0000 259479.2284 259479.2284 0.0000 LINE MINIMIZER BRACKET: DX 5.93165e-05 0.000593165 DU -1.21921 608.671 DUDX -115764 74656.8 1.9769e+06 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 593.2153 2222.4044 3388.3822 613.2333 -39.3903 91.4430 0.0000 252607.8528 0.0000 259477.1406 0.0000 259477.1406 259477.1406 0.0000 LINE MINIMIZER BRACKET: DX 3.60609e-05 2.32556e-05 DU -2.08779 0.86858 DUDX -115764 0.990279 74656.8 LINE MINIMIZER REDUCING GRADIENT FROM 2.4538e+06 TO 2453.8 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 599.2467 2215.2443 3400.6918 626.7784 -39.3766 316.2927 0.0000 251928.6521 0.0000 259047.5294 0.0000 259047.5294 259047.5294 0.0000 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 829.6528 2372.4998 3862.1779 689.0754 -39.3703 591.4964 0.0000 251255.0523 0.0000 259560.5843 0.0000 259560.5843 259560.5843 0.0000 LINE MINIMIZER BRACKET: DX 0.000366542 0.000366542 DU -429.611 513.055 DUDX -2.4538e+06 113813 2.68346e+06 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 588.5938 2208.5606 3379.0518 623.2207 -39.3776 291.6993 0.0000 251996.3291 0.0000 259048.0777 0.0000 259048.0777 259048.0777 0.0000 LINE MINIMIZER BRACKET: DX 3.66542e-05 0.000366542 DU -0.548238 513.055 DUDX -143702 113813 2.68346e+06 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 594.2626 2212.0878 3390.5719 625.1460 -39.3770 305.3631 0.0000 251958.5534 0.0000 259046.6079 0.0000 259046.6079 259046.6079 0.0000 LINE MINIMIZER BRACKET: DX 2.04558e-05 1.61983e-05 DU -1.46979 0.921556 DUDX -143702 13.8564 113813 LINE MINIMIZER REDUCING GRADIENT FROM 1.63673e+06 TO 1636.73 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 630.5798 2192.7807 3424.6524 662.5214 -39.3574 466.2851 0.0000 251388.7823 0.0000 258726.2443 0.0000 258726.2443 258726.2443 0.0000 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 860.2524 2299.3382 3890.1734 753.5398 -39.3410 665.0197 0.0000 250823.2134 0.0000 259252.1960 0.0000 259252.1960 259252.1960 0.0000 LINE MINIMIZER BRACKET: DX 0.000455606 0.000455606 DU -320.364 525.952 DUDX -1.63673e+06 229188 2.07394e+06 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 615.7175 2188.3712 3396.8990 655.0062 -39.3597 444.5869 0.0000 251458.5928 0.0000 258719.8140 0.0000 258719.8140 258719.8140 0.0000 LINE MINIMIZER BRACKET: DX 0.000399608 5.59983e-05 DU -326.794 6.4303 DUDX -1.63673e+06 430.549 229188 LINE MINIMIZER REDUCING GRADIENT FROM 1.53505e+06 TO 1535.05 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 621.4709 2150.6489 3421.5145 690.8765 -39.3221 554.4183 0.0000 250955.7038 0.0000 258355.3108 0.0000 258355.3108 258355.3108 0.0000 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: 50 753.8982 2209.9837 3731.5376 760.6868 -39.2866 692.6550 0.0000 250456.3446 0.0000 258565.8194 0.0000 258565.8194 258565.8194 0.0000 LINE MINIMIZER BRACKET: DX 0.000424315 0.000424315 DU -364.503 210.509 DUDX -1.53505e+06 -180622 1.16951e+06 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 631.8111 2152.9399 3446.5502 698.2249 -39.3172 571.1511 0.0000 250888.8538 0.0000 258350.2137 0.0000 258350.2137 258350.2137 0.0000 LINE MINIMIZER BRACKET: DX 5.66252e-05 0.000367689 DU -5.0971 215.606 DUDX -180622 564.356 1.16951e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.11441e+06 TO 2114.41 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 671.6122 2140.1582 3379.9359 725.4788 -39.3837 672.0243 0.0000 250424.0121 0.0000 257973.8378 0.0000 257973.8378 257973.8378 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: 53 827.3949 2209.1242 3506.3433 777.3972 -39.4480 798.4437 0.0000 249962.2501 0.0000 258041.5054 0.0000 258041.5054 258041.5054 0.0000 LINE MINIMIZER BRACKET: DX 0.000282427 0.000282427 DU -376.376 67.6676 DUDX -2.11441e+06 -547993 1.02778e+06 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 712.6395 2154.8630 3402.1027 740.7328 -39.4063 712.9585 0.0000 250263.0071 0.0000 257946.8974 0.0000 257946.8974 257946.8974 0.0000 LINE MINIMIZER BRACKET: DX 9.82544e-05 0.000184172 DU -26.9404 94.608 DUDX -547993 -265.911 1.02778e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.50898e+06 TO 1508.98 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 765.2932 2138.0932 3391.0755 763.5987 -39.4126 805.6659 0.0000 249832.6750 0.0000 257656.9889 0.0000 257656.9889 257656.9889 0.0000 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 920.7623 2192.6466 3652.4818 816.6444 -39.4155 922.2108 0.0000 249405.3129 0.0000 257870.6432 0.0000 257870.6432 257870.6432 0.0000 LINE MINIMIZER BRACKET: DX 0.000357605 0.000357605 DU -289.909 213.654 DUDX -1.50898e+06 -108908 1.30518e+06 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 776.2157 2140.3333 3404.9341 767.5364 -39.4130 816.2069 0.0000 249789.8016 0.0000 257655.6149 0.0000 257655.6149 257655.6149 0.0000 LINE MINIMIZER BRACKET: DX 3.57605e-05 0.000321844 DU -1.37399 215.028 DUDX -108908 32077.5 1.30518e+06 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 773.6405 2139.7610 3401.5414 766.6140 -39.4129 813.7877 0.0000 249799.5527 0.0000 257655.4845 0.0000 257655.4845 257655.4845 0.0000 LINE MINIMIZER BRACKET: DX 2.76249e-05 8.13555e-06 DU -1.50445 0.130455 DUDX -108908 -7.97258 32077.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.5541e+06 TO 1554.1 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 811.9803 2095.3218 3372.6982 787.7411 -39.3403 907.2507 0.0000 249376.9130 0.0000 257312.5648 0.0000 257312.5648 257312.5648 0.0000 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: 60 941.0763 2114.0880 3487.8969 826.9794 -39.2616 1022.7615 0.0000 248957.0996 0.0000 257310.6402 0.0000 257310.6402 257310.6402 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 1160.0818 2196.4371 3745.8303 884.4735 -39.1769 1162.7369 0.0000 248540.3590 0.0000 257650.7417 0.0000 257650.7417 257650.7417 0.0000 LINE MINIMIZER BRACKET: DX 0.000330031 0.000330031 DU -1.92464 340.102 DUDX -523101 511901 1.54964e+06 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 865.9748 2096.8872 3412.9918 805.3076 -39.3012 962.7643 0.0000 249164.2741 0.0000 257268.8987 0.0000 257268.8987 257268.8987 0.0000 LINE MINIMIZER BRACKET: DX 0.000166874 0.000163157 DU -43.6661 41.7415 DUDX -523101 -114.569 511901 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.79239e+06 TO 1792.39 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 828.7658 2067.2276 4260.5441 847.1149 -39.2647 961.9417 0.0000 249127.1109 0.0000 258053.4403 0.0000 258053.4403 258053.4403 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000723842 DU 0 784.542 DUDX -1.79239e+06 -1.79239e+06 3.91813e+06 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 795.1421 2058.4093 3356.2710 787.5484 -39.2875 957.6257 0.0000 249151.8767 0.0000 257067.5858 0.0000 257067.5858 257067.5858 0.0000 LINE MINIMIZER BRACKET: DX 0.000225538 0.000498304 DU -201.313 985.855 DUDX -1.79239e+06 8344.85 3.91813e+06 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 799.8107 2061.0670 3348.7523 788.0635 -39.2888 957.9412 0.0000 249153.0845 0.0000 257069.4304 0.0000 257069.4304 257069.4304 0.0000 LINE MINIMIZER BRACKET: DX 2.25538e-05 0.000498304 DU -1.84461 985.855 DUDX -171826 8344.85 3.91813e+06 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 795.5848 2058.6632 3355.3873 787.5873 -39.2877 957.6552 0.0000 249151.9979 0.0000 257067.5880 0.0000 257067.5880 257067.5880 0.0000 LINE MINIMIZER BRACKET: DX 2.25538e-06 0.000498304 DU -0.00228319 985.855 DUDX -9668.36 8344.85 3.91813e+06 LINE MINIMIZER REDUCING GRADIENT FROM 845514 TO 845.514 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 1306.5369 2099.4850 4188.8118 835.2646 -38.9605 942.8976 0.0000 249039.7653 0.0000 258373.8007 0.0000 258373.8007 258373.8007 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160915 DU 0 1306.21 DUDX -845514 -845514 2.43603e+06 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 754.0551 1995.5560 3343.4319 776.0856 -39.2024 944.2889 0.0000 249122.0110 0.0000 256896.2260 0.0000 256896.2260 256896.2260 0.0000 LINE MINIMIZER BRACKET: DX 0.000410487 0.00119867 DU -171.362 1477.57 DUDX -845514 9295.14 2.43603e+06 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 752.8999 1999.6045 3337.5023 776.4992 -39.2108 945.3276 0.0000 249124.9678 0.0000 256897.5904 0.0000 256897.5904 256897.5904 0.0000 LINE MINIMIZER BRACKET: DX 4.10487e-05 0.00119867 DU -1.36437 1477.57 DUDX -75797.8 9295.14 2.43603e+06 PRESSURE: 70 0 0 0 0 0 0 0 0 0 GPRESSURE: 70 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70 753.8715 1995.9739 3342.7075 776.1229 -39.2033 944.3991 0.0000 249122.3331 0.0000 256896.2046 0.0000 256896.2046 256896.2046 0.0000 LINE MINIMIZER BRACKET: DX 3.65633e-05 4.48538e-06 DU -1.3858 0.0214242 DUDX -75797.8 2.03143 9295.14 LINE MINIMIZER REDUCING GRADIENT FROM 819033 TO 819.033 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 1044.9457 2017.9538 3818.9138 758.6838 -38.7831 948.9991 0.0000 248962.1882 0.0000 257512.9014 0.0000 257512.9014 257512.9014 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00152741 DU 0 616.697 DUDX -819033 -819033 1.61442e+06 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 755.2587 1921.7081 3308.9443 743.5473 -39.0582 930.3854 0.0000 249066.8696 0.0000 256687.6553 0.0000 256687.6553 256687.6553 0.0000 LINE MINIMIZER BRACKET: DX 0.000511537 0.00101587 DU -208.549 825.246 DUDX -819033 3266.66 1.61442e+06 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 750.7311 1925.4392 3303.4904 745.5921 -39.0725 931.0737 0.0000 249072.3348 0.0000 256689.5887 0.0000 256689.5887 256689.5887 0.0000 LINE MINIMIZER BRACKET: DX 5.11537e-05 0.00101587 DU -1.93345 825.246 DUDX -78816.4 3266.66 1.61442e+06 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 754.7622 1922.0443 3308.3107 743.7396 -39.0596 930.4472 0.0000 249067.4153 0.0000 256687.6597 0.0000 256687.6597 256687.6597 0.0000 LINE MINIMIZER BRACKET: DX 5.11537e-06 0.00101587 DU -0.0044218 825.246 DUDX -4939.08 3266.66 1.61442e+06 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 755.0612 1921.8401 3308.6915 743.6230 -39.0588 930.4097 0.0000 249067.0865 0.0000 256687.6531 0.0000 256687.6531 256687.6531 0.0000 LINE MINIMIZER BRACKET: DX 3.09287e-06 2.0225e-06 DU -0.00658346 0.00216166 DUDX -4939.08 22.3682 3266.66 LINE MINIMIZER REDUCING GRADIENT FROM 883535 TO 883.535 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 964.6371 1977.4953 3785.7713 749.4867 -38.6085 902.0539 0.0000 248901.2646 0.0000 257242.1005 0.0000 257242.1005 257242.1005 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117521 DU 0 554.447 DUDX -883535 -883535 1.80768e+06 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 749.7213 1876.7774 3286.7198 725.9335 -38.9079 908.2286 0.0000 249011.3090 0.0000 256519.7817 0.0000 256519.7817 256519.7817 0.0000 LINE MINIMIZER BRACKET: DX 0.000383062 0.000792151 DU -167.871 722.319 DUDX -883535 5956.43 1.80768e+06 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 747.0342 1878.5422 3281.0542 726.8521 -38.9228 909.8779 0.0000 249016.8118 0.0000 256521.2495 0.0000 256521.2495 256521.2495 0.0000 LINE MINIMIZER BRACKET: DX 3.83062e-05 0.000792151 DU -1.46784 722.319 DUDX -82621 5956.43 1.80768e+06 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 749.4204 1876.9264 3286.0751 726.0169 -38.9094 908.3879 0.0000 249011.8577 0.0000 256519.7749 0.0000 256519.7749 256519.7749 0.0000 LINE MINIMIZER BRACKET: DX 3.44755e-05 3.83062e-06 DU -1.47457 0.00672679 DUDX -82621 -2896.12 5956.43 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: 80 749.5133 1876.8794 3286.2739 725.9907 -38.9089 908.3381 0.0000 249011.6868 0.0000 256519.7733 0.0000 256519.7733 256519.7733 0.0000 LINE MINIMIZER BRACKET: DX 1.19234e-06 2.63828e-06 DU -0.00163399 0.00836078 DUDX -2896.12 -140.505 5956.43 LINE MINIMIZER REDUCING GRADIENT FROM 716417 TO 716.417 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 913.8280 1909.5358 3560.2491 711.8275 -38.5285 865.4679 0.0000 248866.6715 0.0000 256789.0513 0.0000 256789.0513 256789.0513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109442 DU 0 269.278 DUDX -716417 -716417 1.20064e+06 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 753.6142 1850.5928 3263.0273 705.2638 -38.7669 884.0243 0.0000 248956.5362 0.0000 256374.2918 0.0000 256374.2918 256374.2918 0.0000 LINE MINIMIZER BRACKET: DX 0.000407319 0.000687098 DU -145.482 414.76 DUDX -716417 2119.4 1.20064e+06 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 750.1500 1851.1754 3258.6192 706.5108 -38.7811 886.0046 0.0000 248961.9884 0.0000 256375.6675 0.0000 256375.6675 256375.6675 0.0000 LINE MINIMIZER BRACKET: DX 4.07319e-05 0.000687098 DU -1.37571 414.76 DUDX -69670.6 2119.4 1.20064e+06 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 753.2373 1850.6306 3262.5192 705.3803 -38.7683 884.2179 0.0000 248957.0810 0.0000 256374.2980 0.0000 256374.2980 256374.2980 0.0000 LINE MINIMIZER BRACKET: DX 4.07319e-06 0.000687098 DU -0.00624049 414.76 DUDX -5057.11 2119.4 1.20064e+06 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 753.5041 1850.6033 3262.8783 705.2974 -38.7673 884.0804 0.0000 248956.6947 0.0000 256374.2909 0.0000 256374.2909 256374.2909 0.0000 LINE MINIMIZER BRACKET: DX 2.89111e-06 1.18208e-06 DU -0.00707048 0.000829986 DUDX -5057.11 36.7599 2119.4 LINE MINIMIZER REDUCING GRADIENT FROM 672396 TO 672.396 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 813.6185 1839.4852 3389.3955 714.7475 -38.4031 810.9582 0.0000 248824.8934 0.0000 256354.6953 0.0000 256354.6953 256354.6953 0.0000 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 1137.5123 2039.0805 4118.9212 788.8267 -38.0402 780.3445 0.0000 248699.8724 0.0000 257526.5173 0.0000 257526.5173 257526.5173 0.0000 LINE MINIMIZER BRACKET: DX 0.000928767 0.000928767 DU -19.5956 1171.82 DUDX -672396 625674 1.89286e+06 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 751.6211 1818.5701 3251.1610 702.0278 -38.5791 840.9573 0.0000 248887.8039 0.0000 256213.5622 0.0000 256213.5622 256213.5622 0.0000 LINE MINIMIZER BRACKET: DX 0.000479532 0.000449235 DU -160.729 141.133 DUDX -672396 1314.1 625674 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 748.6445 1819.2480 3244.8805 701.5700 -38.5979 844.7503 0.0000 248894.6131 0.0000 256215.1086 0.0000 256215.1086 256215.1086 0.0000 LINE MINIMIZER BRACKET: DX 4.79532e-05 0.000449235 DU -1.54637 141.133 DUDX -65794.4 1314.1 625674 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: 90 751.2918 1818.6127 3250.4588 701.9742 -38.5810 841.3314 0.0000 248888.4845 0.0000 256213.5725 0.0000 256213.5725 256213.5725 0.0000 LINE MINIMIZER BRACKET: DX 4.79532e-06 0.000449235 DU -0.0102835 141.133 DUDX -5393.08 1314.1 625674 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 751.5580 1818.5778 3251.0263 702.0175 -38.5794 841.0283 0.0000 248887.9326 0.0000 256213.5611 0.0000 256213.5611 256213.5611 0.0000 LINE MINIMIZER BRACKET: DX 3.88432e-06 9.10998e-07 DU -0.0113607 0.00107721 DUDX -5393.08 39.9637 1314.1 LINE MINIMIZER REDUCING GRADIENT FROM 832945 TO 832.945 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 797.1070 1820.1860 3276.9992 698.4937 -38.3395 773.0387 0.0000 248760.2687 0.0000 256087.7539 0.0000 256087.7539 256087.7539 0.0000 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 1050.4451 1979.9412 3693.1591 738.5464 -38.0936 740.3920 0.0000 248637.9702 0.0000 256802.3604 0.0000 256802.3604 256802.3604 0.0000 LINE MINIMIZER BRACKET: DX 0.000660361 0.000660361 DU -125.807 714.606 DUDX -832945 450009 1.70927e+06 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 757.5377 1801.6097 3222.5584 694.7033 -38.4244 792.9042 0.0000 248804.5135 0.0000 256035.4024 0.0000 256035.4024 256035.4024 0.0000 LINE MINIMIZER BRACKET: DX 0.000428387 0.000231974 DU -178.159 52.3515 DUDX -832945 876.72 450009 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 753.0260 1800.3131 3217.8477 694.5965 -38.4400 797.0482 0.0000 248812.7563 0.0000 256037.1477 0.0000 256037.1477 256037.1477 0.0000 LINE MINIMIZER BRACKET: DX 4.28387e-05 0.000231974 DU -1.74531 52.3515 DUDX -82351 876.72 450009 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 757.0474 1801.4501 3222.0121 694.6842 -38.4260 793.3119 0.0000 248805.3366 0.0000 256035.4163 0.0000 256035.4163 256035.4163 0.0000 LINE MINIMIZER BRACKET: DX 4.28387e-06 0.000231974 DU -0.0139328 52.3515 DUDX -7442.7 876.72 450009 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 757.4852 1801.5924 3222.4996 694.7012 -38.4246 792.9474 0.0000 248804.6005 0.0000 256035.4018 0.0000 256035.4018 256035.4018 0.0000 LINE MINIMIZER BRACKET: DX 3.82908e-06 4.54792e-07 DU -0.0145348 0.000601993 DUDX -7442.7 -6.47086 876.72 LINE MINIMIZER REDUCING GRADIENT FROM 749761 TO 749.761 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 788.9652 1811.7139 3290.6759 697.3507 -38.1157 730.1428 0.0000 248672.1971 0.0000 255952.9299 0.0000 255952.9299 255952.9299 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: 99 992.7169 1961.4088 3816.8413 747.0733 -37.7991 701.3844 0.0000 248545.2485 0.0000 256726.8741 0.0000 256726.8741 256726.8741 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.25401 LDB: ============== END OF LOAD BALANCING =============== 2.25404 LDB: =============== DONE WITH MIGRATION ================ 2.25419 LINE MINIMIZER BRACKET: DX 0.000682491 0.000682491 DU -82.4719 773.944 DUDX -749761 508518 1.75597e+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 0.0211973 s/step 0.245339 days/ns 88.9648 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 755.6756 1790.8037 3207.5108 690.5532 -38.2414 751.4530 0.0000 248725.0362 0.0000 255882.7910 0.0000 255882.7910 255882.7910 0.0000 LINE MINIMIZER BRACKET: DX 0.000406766 0.000275725 DU -152.611 70.1389 DUDX -749761 30.3895 508518 LINE MINIMIZER REDUCING GRADIENT FROM 779000 TO 779 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 749.1567 1788.0504 3264.1416 710.9607 -37.9495 687.3849 0.0000 248577.0704 0.0000 255738.8154 0.0000 255738.8154 255738.8154 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: 102 904.8189 1901.7618 3683.6184 769.6166 -37.6474 658.4354 0.0000 248434.5733 0.0000 256315.1771 0.0000 256315.1771 256315.1771 0.0000 LINE MINIMIZER BRACKET: DX 0.000647585 0.000647585 DU -143.976 576.362 DUDX -779000 334358 1.44505e+06 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 734.2214 1776.6403 3208.7386 700.8007 -38.0382 702.9905 0.0000 248620.9357 0.0000 255706.2890 0.0000 255706.2890 255706.2890 0.0000 LINE MINIMIZER BRACKET: DX 0.000453108 0.000194477 DU -176.502 32.5264 DUDX -779000 87.1459 334358 LINE MINIMIZER REDUCING GRADIENT FROM 913466 TO 913.466 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 737.4180 1785.3803 3198.0600 708.6650 -37.8578 672.3978 0.0000 248445.3938 0.0000 255509.4570 0.0000 255509.4570 255509.4570 0.0000 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 920.0397 1905.7058 3477.7165 747.8314 -37.6591 677.3964 0.0000 248276.0896 0.0000 255967.1202 0.0000 255967.1202 255967.1202 0.0000 LINE MINIMIZER BRACKET: DX 0.000571778 0.000571778 DU -196.832 457.663 DUDX -913466 226939 1.37454e+06 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 722.6137 1774.7531 3177.0318 704.5899 -37.8951 675.7214 0.0000 248479.7806 0.0000 255496.5954 0.0000 255496.5954 255496.5954 0.0000 LINE MINIMIZER BRACKET: DX 0.000458191 0.000113588 DU -209.694 12.8616 DUDX -913466 -449.915 226939 LINE MINIMIZER REDUCING GRADIENT FROM 860284 TO 860.284 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 695.3608 1774.9931 3241.6187 721.5979 -37.7478 681.8224 0.0000 248274.5158 0.0000 255352.1608 0.0000 255352.1608 255352.1608 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: 108 785.4042 1873.0975 3686.6965 778.1805 -37.5866 719.5525 0.0000 248075.1320 0.0000 255880.4767 0.0000 255880.4767 255880.4767 0.0000 LINE MINIMIZER BRACKET: DX 0.00056085 0.00056085 DU -144.435 528.316 DUDX -860284 344631 1.53592e+06 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 691.3165 1764.9279 3183.7186 712.6511 -37.7914 676.9613 0.0000 248332.6715 0.0000 255324.4556 0.0000 255324.4556 255324.4556 0.0000 LINE MINIMIZER BRACKET: DX 0.000400356 0.000160495 DU -172.14 27.7053 DUDX -860284 450.825 344631 LINE MINIMIZER REDUCING GRADIENT FROM 976702 TO 976.702 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: 110 634.7487 1770.2333 3184.5935 720.3837 -37.7364 728.4790 0.0000 248086.9074 0.0000 255087.6093 0.0000 255087.6093 255087.6093 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: 111 693.8899 1858.2722 3373.1678 748.0492 -37.6638 804.1395 0.0000 247846.2255 0.0000 255286.0803 0.0000 255286.0803 255286.0803 0.0000 LINE MINIMIZER BRACKET: DX 0.000463879 0.000463879 DU -236.846 198.471 DUDX -976702 -42507 898941 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 635.4355 1775.3154 3195.0199 722.2586 -37.7299 734.9124 0.0000 248062.6052 0.0000 255087.8170 0.0000 255087.8170 255087.8170 0.0000 LINE MINIMIZER BRACKET: DX 0.000463879 4.63879e-05 DU -236.846 0.207682 DUDX -976702 -42507 51432.9 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 634.9161 1772.4297 3189.0769 721.2071 -37.7335 731.3592 0.0000 248075.9082 0.0000 255087.1637 0.0000 255087.1637 255087.1637 0.0000 LINE MINIMIZER BRACKET: DX 2.09838e-05 2.54041e-05 DU -0.445523 0.653205 DUDX -42507 -19.4201 51432.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.03981e+06 TO 1039.81 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 622.2566 1798.9428 3181.4868 745.3859 -37.7402 825.8471 0.0000 247761.3426 0.0000 254897.5215 0.0000 254897.5215 254897.5215 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: 115 721.4001 1899.2230 3428.5670 795.6056 -37.7339 943.4381 0.0000 247452.0201 0.0000 255202.5199 0.0000 255202.5199 255202.5199 0.0000 LINE MINIMIZER BRACKET: DX 0.00041953 0.00041953 DU -189.642 304.998 DUDX -1.03981e+06 137400 1.31559e+06 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 617.9917 1792.0612 3169.1823 741.2241 -37.7401 813.7063 0.0000 247797.7392 0.0000 254894.1647 0.0000 254894.1647 254894.1647 0.0000 LINE MINIMIZER BRACKET: DX 0.000370633 4.88971e-05 DU -192.999 3.35681 DUDX -1.03981e+06 -175.783 137400 LINE MINIMIZER REDUCING GRADIENT FROM 820878 TO 820.878 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 636.1553 1818.3761 3213.3305 759.5778 -37.8191 956.7914 0.0000 247374.0217 0.0000 254720.4337 0.0000 254720.4337 254720.4337 0.0000 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 761.8599 1903.1177 3525.9700 803.9208 -37.8823 1123.1727 0.0000 246955.6604 0.0000 255035.8192 0.0000 255035.8192 255035.8192 0.0000 LINE MINIMIZER BRACKET: DX 0.00050847 0.00050847 DU -173.731 315.385 DUDX -820878 138831 1.10171e+06 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 626.8785 1810.9709 3190.3084 755.3234 -37.8086 934.7615 0.0000 247434.9091 0.0000 254715.3432 0.0000 254715.3432 254715.3432 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.67523 LDB: ============== END OF LOAD BALANCING =============== 2.67525 LDB: =============== DONE WITH MIGRATION ================ 2.6753 LINE MINIMIZER BRACKET: DX 0.000435015 7.34556e-05 DU -178.822 5.09057 DUDX -820878 -198.707 138831 LINE MINIMIZER REDUCING GRADIENT FROM 1.12686e+06 TO 1126.86 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: 120 671.2601 1825.9097 3178.4039 772.3855 -37.8415 1107.4906 0.0000 246928.7708 0.0000 254446.3791 0.0000 254446.3791 254446.3791 0.0000 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 786.4121 1882.8960 3286.8687 802.8164 -37.8611 1304.3003 0.0000 246428.0463 0.0000 254453.4787 0.0000 254453.4787 254453.4787 0.0000 LINE MINIMIZER BRACKET: DX 0.000360277 0.000360277 DU -268.964 7.09956 DUDX -1.12686e+06 -364853 405752 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 717.0888 1847.6873 3214.9132 785.1514 -37.8524 1197.6136 0.0000 246690.5357 0.0000 254415.1377 0.0000 254415.1377 254415.1377 0.0000 LINE MINIMIZER BRACKET: DX 0.000170908 0.000189369 DU -31.2414 38.341 DUDX -364853 -405.654 405752 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.54626e+06 TO 1546.26 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 720.9711 1846.4095 3860.0728 821.3416 -37.9918 1224.2067 0.0000 246524.7087 0.0000 254959.7187 0.0000 254959.7187 254959.7187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000676607 DU 0 544.581 DUDX -1.54626e+06 -1.54626e+06 3.10377e+06 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 661.9153 1823.6051 3182.3375 776.9754 -37.8968 1202.5424 0.0000 246635.3845 0.0000 254244.8634 0.0000 254244.8634 254244.8634 0.0000 LINE MINIMIZER BRACKET: DX 0.000222491 0.000454116 DU -170.274 714.855 DUDX -1.54626e+06 14377.8 3.10377e+06 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 664.9427 1824.9740 3174.5953 776.8982 -37.8923 1201.8823 0.0000 246640.8722 0.0000 254246.2724 0.0000 254246.2724 254246.2724 0.0000 LINE MINIMIZER BRACKET: DX 2.22491e-05 0.000454116 DU -1.40906 714.855 DUDX -141085 14377.8 3.10377e+06 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 662.1931 1823.7316 3181.4538 776.9588 -37.8964 1202.4747 0.0000 246635.9327 0.0000 254244.8484 0.0000 254244.8484 254244.8484 0.0000 LINE MINIMIZER BRACKET: DX 2.00242e-05 2.22491e-06 DU -1.42405 0.0149937 DUDX -141085 -1156.58 14377.8 LINE MINIMIZER REDUCING GRADIENT FROM 779205 TO 779.205 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 906.6902 1853.4123 3429.3982 789.4208 -37.9811 1244.1012 0.0000 246316.2170 0.0000 254501.2585 0.0000 254501.2585 254501.2585 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00090666 DU 0 256.41 DUDX -779205 -779205 1.32943e+06 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 666.0717 1804.6444 3177.7587 773.1193 -37.9274 1214.1107 0.0000 246518.1261 0.0000 254115.9035 0.0000 254115.9035 254115.9035 0.0000 LINE MINIMIZER BRACKET: DX 0.000332611 0.000574049 DU -128.945 385.355 DUDX -779205 3773.87 1.32943e+06 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 661.2083 1804.9947 3173.1017 773.0603 -37.9243 1212.7576 0.0000 246529.8797 0.0000 254117.0780 0.0000 254117.0780 254117.0780 0.0000 LINE MINIMIZER BRACKET: DX 3.32611e-05 0.000574049 DU -1.17453 385.355 DUDX -74424.7 3773.87 1.32943e+06 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: 130 665.5406 1804.6638 3177.2429 773.1090 -37.9271 1213.9735 0.0000 246519.3015 0.0000 254115.9042 0.0000 254115.9042 254115.9042 0.0000 LINE MINIMIZER BRACKET: DX 3.32611e-06 0.000574049 DU -0.000756408 385.355 DUDX -4042.99 3773.87 1.32943e+06 LINE MINIMIZER REDUCING GRADIENT FROM 549144 TO 549.144 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 951.3125 1845.3988 3541.6623 784.4738 -38.1241 1335.1653 0.0000 246012.9033 0.0000 254432.7920 0.0000 254432.7920 254432.7920 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120896 DU 0 316.888 DUDX -549144 -549144 1.06357e+06 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 715.3030 1787.6616 3177.3357 765.8335 -37.9924 1248.8519 0.0000 246347.1535 0.0000 254004.1469 0.0000 254004.1469 254004.1469 0.0000 LINE MINIMIZER BRACKET: DX 0.000409173 0.000799784 DU -111.757 428.645 DUDX -549144 2535.23 1.06357e+06 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 708.1627 1787.9475 3171.5821 766.0456 -37.9858 1245.0833 0.0000 246364.3334 0.0000 254005.1688 0.0000 254005.1688 254005.1688 0.0000 LINE MINIMIZER BRACKET: DX 4.09173e-05 0.000799784 DU -1.02196 428.645 DUDX -52501.8 2535.23 1.06357e+06 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 714.5673 1787.6760 3176.7031 765.8496 -37.9918 1248.4723 0.0000 246348.8717 0.0000 254004.1482 0.0000 254004.1482 254004.1482 0.0000 LINE MINIMIZER BRACKET: DX 4.09173e-06 0.000799784 DU -0.00136316 428.645 DUDX -2966.32 2535.23 1.06357e+06 LINE MINIMIZER REDUCING GRADIENT FROM 618919 TO 618.919 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 1006.8698 1850.4189 3426.3784 800.3086 -38.0863 1435.1734 0.0000 245709.3673 0.0000 254190.4300 0.0000 254190.4300 254190.4300 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109567 DU 0 186.282 DUDX -618919 -618919 949371 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 776.9604 1771.1194 3182.0080 770.1922 -38.0288 1312.6466 0.0000 246096.9650 0.0000 253871.8628 0.0000 253871.8628 253871.8628 0.0000 LINE MINIMIZER BRACKET: DX 0.000429775 0.000665893 DU -132.285 318.567 DUDX -618919 2684.22 949371 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 767.6804 1770.3911 3176.0048 769.2244 -38.0251 1305.7083 0.0000 246122.0951 0.0000 253873.0789 0.0000 253873.0789 253873.0789 0.0000 LINE MINIMIZER BRACKET: DX 4.29775e-05 0.000665893 DU -1.21615 318.567 DUDX -59261.8 2684.22 949371 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 776.0020 1771.0227 3181.3533 770.0901 -38.0284 1311.9475 0.0000 246099.4774 0.0000 253871.8646 0.0000 253871.8646 253871.8646 0.0000 LINE MINIMIZER BRACKET: DX 4.29775e-06 0.000665893 DU -0.00185167 318.567 DUDX -3507.18 2684.22 949371 LINE MINIMIZER REDUCING GRADIENT FROM 600186 TO 600.186 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 1019.3836 1875.4943 3474.1313 800.4027 -38.1661 1547.4718 0.0000 245469.9367 0.0000 254148.6543 0.0000 254148.6543 254148.6543 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104023 DU 0 276.79 DUDX -600186 -600186 1.12325e+06 PRESSURE: 140 0 0 0 0 0 0 0 0 0 GPRESSURE: 140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140 821.5616 1774.0182 3173.0157 769.6805 -38.0760 1383.7808 0.0000 245880.3240 0.0000 253764.3049 0.0000 253764.3049 253764.3049 0.0000 LINE MINIMIZER BRACKET: DX 0.000360357 0.000679876 DU -107.56 384.349 DUDX -600186 2672.49 1.12325e+06 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 815.1489 1772.1399 3168.5449 769.1994 -38.0712 1376.1406 0.0000 245902.1890 0.0000 253765.2915 0.0000 253765.2915 253765.2915 0.0000 LINE MINIMIZER BRACKET: DX 3.60357e-05 0.000679876 DU -0.986535 384.349 DUDX -57435.8 2672.49 1.12325e+06 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 820.9018 1773.8146 3172.5158 769.6272 -38.0755 1383.0122 0.0000 245882.5096 0.0000 253764.3057 0.0000 253764.3057 253764.3057 0.0000 LINE MINIMIZER BRACKET: DX 3.60357e-06 0.000679876 DU -0.000778941 384.349 DUDX -3335.89 2672.49 1.12325e+06 LINE MINIMIZER REDUCING GRADIENT FROM 493742 TO 493.742 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 947.5172 1833.2073 3384.3022 797.4651 -38.1446 1576.4168 0.0000 245377.4673 0.0000 253878.2313 0.0000 253878.2313 253878.2313 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100088 DU 0 113.926 DUDX -493742 -493742 716735 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 836.4200 1773.1024 3187.5979 773.7224 -38.1037 1455.0955 0.0000 245676.4717 0.0000 253664.3062 0.0000 253664.3062 253664.3062 0.0000 LINE MINIMIZER BRACKET: DX 0.000406684 0.000594195 DU -99.9995 213.925 DUDX -493742 1421.31 716735 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 832.6503 1771.6457 3181.6718 772.8679 -38.1009 1447.4921 0.0000 245697.0254 0.0000 253665.2523 0.0000 253665.2523 253665.2523 0.0000 LINE MINIMIZER BRACKET: DX 4.06684e-05 0.000594195 DU -0.94612 213.925 DUDX -47932.6 1421.31 716735 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 836.0209 1772.9414 3186.9614 773.6325 -38.1034 1454.3312 0.0000 245678.5271 0.0000 253664.3110 0.0000 253664.3110 253664.3110 0.0000 LINE MINIMIZER BRACKET: DX 4.06684e-06 0.000594195 DU -0.00477689 213.925 DUDX -3512.05 1421.31 716735 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 836.3102 1773.0580 3187.4227 773.6977 -38.1036 1454.8862 0.0000 245677.0342 0.0000 253664.3053 0.0000 253664.3053 253664.3053 0.0000 LINE MINIMIZER BRACKET: DX 2.9535e-06 1.11334e-06 DU -0.00563255 0.000855663 DUDX -3512.05 70.8028 1421.31 LINE MINIMIZER REDUCING GRADIENT FROM 458736 TO 458.736 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 936.3629 1815.5597 3328.9138 791.6864 -38.2677 1627.2266 0.0000 245261.5766 0.0000 253723.0581 0.0000 253723.0581 253723.0581 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000894839 DU 0 58.7528 DUDX -458736 -458736 589216 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 852.5844 1773.2060 3190.9910 775.8791 -38.1755 1525.3807 0.0000 245494.6749 0.0000 253574.5405 0.0000 253574.5405 253574.5405 0.0000 LINE MINIMIZER BRACKET: DX 0.0003914 0.000503439 DU -89.7648 148.518 DUDX -458736 189.321 589216 LINE MINIMIZER REDUCING GRADIENT FROM 424717 TO 424.717 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: 150 930.7701 1805.1529 3315.6193 795.5077 -38.2848 1667.1383 0.0000 245129.3470 0.0000 253605.2505 0.0000 253605.2505 253605.2505 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000869198 DU 0 30.7099 DUDX -424717 -424717 493733 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 866.1730 1770.6734 3198.8053 779.8454 -38.2261 1586.7556 0.0000 245325.4196 0.0000 253489.4462 0.0000 253489.4462 253489.4462 0.0000 LINE MINIMIZER BRACKET: DX 0.000401222 0.000467976 DU -85.0943 115.804 DUDX -424717 441.577 493733 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 863.0769 1769.5954 3194.1685 779.0556 -38.2210 1580.3076 0.0000 245342.2976 0.0000 253490.2805 0.0000 253490.2805 253490.2805 0.0000 LINE MINIMIZER BRACKET: DX 4.01222e-05 0.000467976 DU -0.834341 115.804 DUDX -42029.5 441.577 493733 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 865.8460 1770.5523 3198.3031 779.7625 -38.2256 1586.1077 0.0000 245327.1066 0.0000 253489.4527 0.0000 253489.4527 253489.4527 0.0000 LINE MINIMIZER BRACKET: DX 4.01222e-06 0.000467976 DU -0.00646792 115.804 DUDX -3804.67 441.577 493733 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 866.1377 1770.6603 3198.7509 779.8364 -38.2260 1586.6859 0.0000 245325.6012 0.0000 253489.4463 0.0000 253489.4463 253489.4463 0.0000 LINE MINIMIZER BRACKET: DX 4.31359e-07 0.000467976 DU -0.000119324 115.804 DUDX -14.9343 441.577 493733 LINE MINIMIZER REDUCING GRADIENT FROM 389810 TO 389.81 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 930.4635 1804.2169 3323.3688 811.3219 -38.2435 1706.7914 0.0000 244985.4774 0.0000 253523.3963 0.0000 253523.3963 253523.3963 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000903722 DU 0 33.95 DUDX -389810 -389810 467065 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 874.8905 1769.7218 3205.6664 789.2489 -38.2345 1637.6750 0.0000 245169.8576 0.0000 253408.8257 0.0000 253408.8257 253408.8257 0.0000 LINE MINIMIZER BRACKET: DX 0.000412142 0.00049158 DU -80.6206 114.571 DUDX -389810 -680.512 467065 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 878.2352 1771.4274 3212.0593 790.9239 -38.2354 1644.1773 0.0000 245151.3511 0.0000 253409.9387 0.0000 253409.9387 253409.9387 0.0000 LINE MINIMIZER BRACKET: DX 0.000412142 4.9158e-05 DU -80.6206 1.11295 DUDX -389810 -680.512 45992.9 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 875.2029 1769.8749 3206.2520 789.4111 -38.2346 1638.3212 0.0000 245168.0057 0.0000 253408.8332 0.0000 253408.8332 253408.8332 0.0000 LINE MINIMIZER BRACKET: DX 0.000412142 4.9158e-06 DU -80.6206 0.00749114 DUDX -389810 -680.512 3984.93 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 874.9384 1769.7452 3205.7560 789.2738 -38.2345 1637.7747 0.0000 245169.5709 0.0000 253408.8245 0.0000 253408.8245 253408.8245 0.0000 LINE MINIMIZER BRACKET: DX 7.58768e-07 4.15703e-06 DU -0.001208 0.00869914 DUDX -680.512 39.585 3984.93 LINE MINIMIZER REDUCING GRADIENT FROM 407630 TO 407.63 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: 160 942.8522 1819.6292 3317.0695 812.8315 -38.2952 1752.8624 0.0000 244838.7748 0.0000 253445.7244 0.0000 253445.7244 253445.7244 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000861834 DU 0 36.8999 DUDX -407630 -407630 494507 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 883.9568 1775.3252 3207.6457 795.1874 -38.2626 1686.1084 0.0000 245019.2124 0.0000 253329.1733 0.0000 253329.1733 253329.1733 0.0000 LINE MINIMIZER BRACKET: DX 0.000389957 0.000471876 DU -79.6512 116.551 DUDX -407630 -391.682 494507 LINE MINIMIZER REDUCING GRADIENT FROM 365606 TO 365.606 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 939.6386 1819.0466 3338.3697 835.8991 -38.2303 1762.9251 0.0000 244724.5561 0.0000 253382.2049 0.0000 253382.2049 253382.2049 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000874883 DU 0 53.0316 DUDX -365606 -365606 485886 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 888.4682 1779.4222 3215.3656 807.3375 -38.2491 1716.0528 0.0000 244892.2037 0.0000 253260.6009 0.0000 253260.6009 253260.6009 0.0000 LINE MINIMIZER BRACKET: DX 0.00037523 0.000499653 DU -68.5724 121.604 DUDX -365606 191.526 485886 LINE MINIMIZER REDUCING GRADIENT FROM 329911 TO 329.911 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 938.2122 1813.1668 3291.1210 840.6190 -38.2327 1770.1782 0.0000 244636.6167 0.0000 253251.6810 0.0000 253251.6810 253251.6810 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 1116.0648 1940.5973 3635.2819 902.4963 -38.2129 1843.9940 0.0000 244385.1392 0.0000 253785.3606 0.0000 253785.3606 253785.3606 0.0000 LINE MINIMIZER BRACKET: DX 0.00084939 0.00084939 DU -8.91989 533.68 DUDX -329911 309150 946724 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 898.2586 1785.1408 3220.7769 820.9433 -38.2411 1741.6217 0.0000 244759.7017 0.0000 253188.2020 0.0000 253188.2020 253188.2020 0.0000 LINE MINIMIZER BRACKET: DX 0.000438647 0.000410742 DU -72.399 63.4791 DUDX -329911 -60.2111 309150 LINE MINIMIZER REDUCING GRADIENT FROM 370934 TO 370.934 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 943.6999 1804.9366 3264.2193 852.4832 -38.1934 1777.4444 0.0000 244523.1451 0.0000 253127.7351 0.0000 253127.7351 253127.7351 0.0000 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 1075.1086 1896.1423 3503.6947 906.0248 -38.1405 1828.3597 0.0000 244290.1450 0.0000 253461.3345 0.0000 253461.3345 253461.3345 0.0000 LINE MINIMIZER BRACKET: DX 0.000692676 0.000692676 DU -60.4669 333.599 DUDX -370934 196962 766044 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 918.2960 1790.0037 3226.8928 839.0670 -38.2105 1763.3732 0.0000 244604.7052 0.0000 253104.1273 0.0000 253104.1273 253104.1273 0.0000 LINE MINIMIZER BRACKET: DX 0.000452698 0.000239978 DU -84.0747 23.6078 DUDX -370934 -170.024 196962 LINE MINIMIZER REDUCING GRADIENT FROM 420891 TO 420.891 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: 170 980.9850 1816.3433 3256.7037 861.3549 -38.1910 1796.0932 0.0000 244375.3303 0.0000 253048.6195 0.0000 253048.6195 253048.6195 0.0000 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 1140.6126 1902.8869 3472.9511 902.1073 -38.1646 1841.3919 0.0000 244149.3401 0.0000 253371.1252 0.0000 253371.1252 253371.1252 0.0000 LINE MINIMIZER BRACKET: DX 0.000577318 0.000577318 DU -55.5078 322.506 DUDX -420891 230193 887942 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 947.8785 1800.1850 3224.9600 851.3990 -38.1987 1783.1694 0.0000 244455.8521 0.0000 253025.2453 0.0000 253025.2453 253025.2453 0.0000 LINE MINIMIZER BRACKET: DX 0.000373705 0.000203613 DU -78.882 23.3742 DUDX -420891 -465.204 230193 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 950.6484 1801.4640 3227.0903 852.2915 -38.1980 1784.3928 0.0000 244447.7808 0.0000 253025.4699 0.0000 253025.4699 253025.4699 0.0000 LINE MINIMIZER BRACKET: DX 0.000373705 2.03613e-05 DU -78.882 0.224603 DUDX -420891 -465.204 22561.7 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 948.1501 1800.3096 3225.1626 851.4873 -38.1986 1783.2911 0.0000 244455.0450 0.0000 253025.2469 0.0000 253025.2469 253025.2469 0.0000 LINE MINIMIZER BRACKET: DX 0.000373705 2.03613e-06 DU -78.882 0.00164841 DUDX -420891 -465.204 1837.07 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 947.9279 1800.2077 3224.9968 851.4151 -38.1987 1783.1916 0.0000 244455.7041 0.0000 253025.2446 0.0000 253025.2446 253025.2446 0.0000 LINE MINIMIZER BRACKET: DX 3.71521e-07 1.66461e-06 DU -0.000732594 0.002381 DUDX -465.204 -45.1266 1837.07 LINE MINIMIZER REDUCING GRADIENT FROM 370650 TO 370.65 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 1016.4006 1821.3018 3269.7661 859.2071 -38.1333 1813.1595 0.0000 244224.4696 0.0000 252966.1714 0.0000 252966.1714 252966.1714 0.0000 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 1167.3160 1885.2868 3498.2676 886.2455 -38.0615 1853.8707 0.0000 243996.5459 0.0000 253249.4710 0.0000 253249.4710 253249.4710 0.0000 LINE MINIMIZER BRACKET: DX 0.000624182 0.000624182 DU -59.0732 283.3 DUDX -370650 180823 725370 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 984.8749 1809.6752 3234.4940 854.5286 -38.1555 1802.1876 0.0000 244300.0084 0.0000 252947.6131 0.0000 252947.6131 252947.6131 0.0000 LINE MINIMIZER BRACKET: DX 0.000419316 0.000204866 DU -77.6315 18.5583 DUDX -370650 237.264 180823 LINE MINIMIZER REDUCING GRADIENT FROM 452883 TO 452.883 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 1023.0696 1814.9347 3243.2159 862.9881 -38.0829 1837.2070 0.0000 244064.2509 0.0000 252807.5833 0.0000 252807.5833 252807.5833 0.0000 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 1096.5339 1841.7919 3344.7407 880.8312 -38.0021 1881.2326 0.0000 243831.5828 0.0000 252838.7110 0.0000 252838.7110 252838.7110 0.0000 LINE MINIMIZER BRACKET: DX 0.000496603 0.000496603 DU -140.03 31.1277 DUDX -452883 -110145 235633 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 1042.6357 1821.1382 3265.5175 867.6574 -38.0581 1850.2041 0.0000 243989.7656 0.0000 252798.8603 0.0000 252798.8603 252798.8603 0.0000 LINE MINIMIZER BRACKET: DX 0.000158247 0.000338356 DU -8.72292 39.8507 DUDX -110145 -63.239 235633 LINE MINIMIZER REDUCING GRADIENT FROM 1.16303e+06 TO 1163.03 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 1044.0333 1814.4909 3248.7880 870.3962 -37.9664 1893.0623 0.0000 243754.7683 0.0000 252587.5727 0.0000 252587.5727 252587.5727 0.0000 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 1074.8502 1833.0070 3465.2807 893.9106 -37.8660 1947.6741 0.0000 243523.2986 0.0000 252700.1552 0.0000 252700.1552 252700.1552 0.0000 LINE MINIMIZER BRACKET: DX 0.000325283 0.000325283 DU -211.288 112.583 DUDX -1.16303e+06 -142479 825895 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 1046.6753 1815.6041 3266.3196 872.5441 -37.9523 1900.2638 0.0000 243720.7947 0.0000 252584.2493 0.0000 252584.2493 252584.2493 0.0000 LINE MINIMIZER BRACKET: DX 4.74287e-05 0.000277854 DU -3.32341 115.906 DUDX -142479 2120.25 825895 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 1046.3829 1815.4686 3264.3450 872.3095 -37.9537 1899.5324 0.0000 243724.1887 0.0000 252584.2734 0.0000 252584.2734 252584.2734 0.0000 LINE MINIMIZER BRACKET: DX 4.74287e-06 0.000277854 DU -0.0241292 115.906 DUDX -12280.6 2120.25 825895 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 1046.6319 1815.5838 3266.0261 872.5093 -37.9525 1900.1561 0.0000 243721.2945 0.0000 252584.2492 0.0000 252584.2492 252584.2492 0.0000 LINE MINIMIZER BRACKET: DX 4.04528e-06 6.97589e-07 DU -0.0241537 2.44386e-05 DUDX -12280.6 2.98223 2120.25 LINE MINIMIZER REDUCING GRADIENT FROM 1.10659e+06 TO 1106.59 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 1033.7202 1809.5505 3239.5346 874.3793 -37.8341 1949.8611 0.0000 243493.2037 0.0000 252362.4154 0.0000 252362.4154 252362.4154 0.0000 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 1075.1109 1833.4534 3396.4247 891.8815 -37.7063 2011.4373 0.0000 243268.7749 0.0000 252439.3764 0.0000 252439.3764 252439.3764 0.0000 LINE MINIMIZER BRACKET: DX 0.000333563 0.000333563 DU -221.834 76.9611 DUDX -1.10659e+06 -217824 676741 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 1038.7704 1812.6014 3260.8109 877.2081 -37.8039 1963.6677 0.0000 243438.3674 0.0000 252353.6220 0.0000 252353.6220 252353.6220 0.0000 LINE MINIMIZER BRACKET: DX 8.09922e-05 0.00025257 DU -8.79336 85.7544 DUDX -217824 622.836 676741 LINE MINIMIZER REDUCING GRADIENT FROM 1.01661e+06 TO 1016.61 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 1037.7134 1815.7043 3244.2142 872.0995 -37.7405 2015.4628 0.0000 243215.7953 0.0000 252163.2489 0.0000 252163.2489 252163.2489 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 1083.6063 1851.6327 3451.0992 887.0144 -37.6682 2080.5926 0.0000 242997.2332 0.0000 252313.5103 0.0000 252313.5103 252313.5103 0.0000 LINE MINIMIZER BRACKET: DX 0.00035898 0.00035898 DU -190.373 150.261 DUDX -1.01661e+06 -48120.8 876935 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 1040.1822 1817.8094 3255.1618 872.6988 -37.7337 2021.3503 0.0000 243193.7561 0.0000 252163.2249 0.0000 252163.2249 252163.2249 0.0000 LINE MINIMIZER BRACKET: DX 3.5898e-05 0.000323082 DU -0.0240572 150.285 DUDX -48120.8 46687.7 876935 LINE MINIMIZER REDUCING GRADIENT FROM 855285 TO 855.285 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 1033.3427 1825.0917 3260.4344 869.0311 -37.6635 2060.6046 0.0000 242986.9713 0.0000 251997.8124 0.0000 251997.8124 251997.8124 0.0000 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 1071.5503 1864.7387 3487.4296 883.2252 -37.5841 2112.2688 0.0000 242784.1181 0.0000 252165.7466 0.0000 252165.7466 252165.7466 0.0000 LINE MINIMIZER BRACKET: DX 0.000386872 0.000386872 DU -165.412 167.934 DUDX -855285 4168.73 858837 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 1031.9978 1822.9097 3249.8810 868.5897 -37.6710 2056.1454 0.0000 243007.4757 0.0000 251999.3284 0.0000 251999.3284 251999.3284 0.0000 LINE MINIMIZER BRACKET: DX 3.86872e-05 0.000386872 DU -1.51599 167.934 DUDX -82518.5 4168.73 858837 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 1033.1880 1824.8590 3259.2783 868.9789 -37.6643 2060.1532 0.0000 242989.0203 0.0000 251997.8134 0.0000 251997.8134 251997.8134 0.0000 LINE MINIMIZER BRACKET: DX 3.86872e-06 0.000386872 DU -0.00094321 167.934 DUDX -4497.21 4168.73 858837 LINE MINIMIZER REDUCING GRADIENT FROM 819630 TO 819.63 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 1023.8551 1830.4467 3258.1186 865.4369 -37.6628 2092.9834 0.0000 242806.0565 0.0000 251839.2343 0.0000 251839.2343 251839.2343 0.0000 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 1059.0908 1866.0479 3461.7504 879.9177 -37.6536 2136.9021 0.0000 242626.6913 0.0000 251992.7466 0.0000 251992.7466 251992.7466 0.0000 LINE MINIMIZER BRACKET: DX 0.000385778 0.000385778 DU -158.579 153.512 DUDX -819630 -3561.28 793901 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 1025.3727 1832.6536 3269.4010 866.0849 -37.6622 2096.8547 0.0000 242787.9556 0.0000 251840.6602 0.0000 251840.6602 251840.6602 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.3914 LDB: ============== END OF LOAD BALANCING =============== 4.39143 LDB: =============== DONE WITH MIGRATION ================ 4.39157 LINE MINIMIZER BRACKET: DX 0.000385778 3.85778e-05 DU -158.579 1.42591 DUDX -819630 -3561.28 77462.5 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 0.0213706 s/step 0.247345 days/ns 89.2344 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 1023.9868 1830.6539 3259.1544 865.4935 -37.6628 2093.3655 0.0000 242804.2451 0.0000 251839.2364 0.0000 251839.2364 251839.2364 0.0000 LINE MINIMIZER BRACKET: DX 0.000385778 3.85778e-06 DU -158.579 0.00212944 DUDX -819630 -3561.28 4548.53 LINE MINIMIZER REDUCING GRADIENT FROM 711965 TO 711.965 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 1014.4504 1830.4969 3265.1810 870.0101 -37.6533 2116.2147 0.0000 242640.7494 0.0000 251699.4491 0.0000 251699.4491 251699.4491 0.0000 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 1046.0914 1860.4316 3458.3746 889.7031 -37.6368 2148.6608 0.0000 242480.6709 0.0000 251846.2956 0.0000 251846.2956 251846.2956 0.0000 LINE MINIMIZER BRACKET: DX 0.000403449 0.000403449 DU -139.787 146.846 DUDX -711965 17089.8 697950 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 1013.5563 1829.1716 3255.8171 868.8609 -37.6546 2113.5117 0.0000 242656.9467 0.0000 251700.2098 0.0000 251700.2098 251700.2098 0.0000 LINE MINIMIZER BRACKET: DX 4.03449e-05 0.000403449 DU -0.760604 146.846 DUDX -54895.4 17089.8 697950 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 1014.2006 1830.1546 3262.7818 869.7230 -37.6537 2115.5635 0.0000 242644.5967 0.0000 251699.3666 0.0000 251699.3666 251699.3666 0.0000 LINE MINIMIZER BRACKET: DX 3.07533e-05 9.59155e-06 DU -0.843162 0.0825573 DUDX -54895.4 18.6136 17089.8 LINE MINIMIZER REDUCING GRADIENT FROM 703449 TO 703.449 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 1008.5563 1831.4460 3266.0974 868.7609 -37.7306 2140.7739 0.0000 242491.4940 0.0000 251569.3979 0.0000 251569.3979 251569.3979 0.0000 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 1041.7912 1862.5444 3461.8341 883.5085 -37.8006 2176.3672 0.0000 242342.0020 0.0000 251730.2467 0.0000 251730.2467 251730.2467 0.0000 LINE MINIMIZER BRACKET: DX 0.000397435 0.000397435 DU -129.969 160.849 DUDX -703449 46262.5 750524 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 1007.3811 1829.9796 3256.8100 868.1286 -37.7232 2137.8050 0.0000 242506.6439 0.0000 251569.0250 0.0000 251569.0250 251569.0250 0.0000 LINE MINIMIZER BRACKET: DX 0.000357691 3.97435e-05 DU -130.342 0.372917 DUDX -703449 -27568 46262.5 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 1007.7742 1830.4918 3260.0461 868.3460 -37.7260 2138.9005 0.0000 242500.9879 0.0000 251568.8204 0.0000 251568.8204 251568.8204 0.0000 LINE MINIMIZER BRACKET: DX 1.48256e-05 2.49178e-05 DU -0.204545 0.577462 DUDX -27568 15.5974 46262.5 LINE MINIMIZER REDUCING GRADIENT FROM 629397 TO 629.397 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 994.8254 1828.1849 3283.1209 870.3916 -37.7231 2148.5745 0.0000 242354.8529 0.0000 251442.2272 0.0000 251442.2272 251442.2272 0.0000 PRESSURE: 210 0 0 0 0 0 0 0 0 0 GPRESSURE: 210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 210 1021.3240 1857.4383 3490.3648 887.9854 -37.7129 2168.8039 0.0000 242212.4632 0.0000 251600.6666 0.0000 251600.6666 251600.6666 0.0000 LINE MINIMIZER BRACKET: DX 0.000431565 0.000431565 DU -126.593 158.439 DUDX -629397 41300.3 685854 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 994.3513 1827.0037 3272.3227 869.4842 -37.7237 2147.1435 0.0000 242369.2971 0.0000 251441.8789 0.0000 251441.8789 251441.8789 0.0000 LINE MINIMIZER BRACKET: DX 0.000388408 4.31565e-05 DU -126.942 0.348346 DUDX -629397 -25193.1 41300.3 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 994.4845 1827.4139 3276.1926 869.8095 -37.7235 2147.6730 0.0000 242363.8230 0.0000 251441.6731 0.0000 251441.6731 251441.6731 0.0000 LINE MINIMIZER BRACKET: DX 1.63423e-05 2.68142e-05 DU -0.205769 0.554115 DUDX -25193.1 14.4456 41300.3 LINE MINIMIZER REDUCING GRADIENT FROM 616981 TO 616.981 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 987.4215 1830.5411 3275.5618 873.4385 -37.8203 2162.4288 0.0000 242228.5811 0.0000 251320.1525 0.0000 251320.1525 251320.1525 0.0000 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 1018.3358 1861.8264 3453.6692 892.4791 -37.9094 2187.0749 0.0000 242096.8912 0.0000 251472.3672 0.0000 251472.3672 251472.3672 0.0000 LINE MINIMIZER BRACKET: DX 0.000416554 0.000416554 DU -121.521 152.215 DUDX -616981 36397.3 693500 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 986.4231 1828.9613 3267.5909 872.3797 -37.8110 2160.5184 0.0000 242241.9460 0.0000 251320.0085 0.0000 251320.0085 251320.0085 0.0000 LINE MINIMIZER BRACKET: DX 0.000374899 4.16554e-05 DU -121.665 0.14405 DUDX -616981 -29487.3 36397.3 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 986.8231 1829.6335 3270.9361 872.8345 -37.8152 2161.3611 0.0000 242235.9600 0.0000 251319.7332 0.0000 251319.7332 251319.7332 0.0000 LINE MINIMIZER BRACKET: DX 1.86415e-05 2.30139e-05 DU -0.275332 0.419382 DUDX -29487.3 -4.33035 36397.3 LINE MINIMIZER REDUCING GRADIENT FROM 576440 TO 576.44 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 985.1630 1833.0263 3277.7782 880.0799 -37.9492 2165.7972 0.0000 242106.2147 0.0000 251210.1102 0.0000 251210.1102 251210.1102 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 1021.5889 1864.6288 3458.1408 901.9281 -38.0759 2180.1888 0.0000 241979.9796 0.0000 251368.3789 0.0000 251368.3789 251368.3789 0.0000 LINE MINIMIZER BRACKET: DX 0.00042687 0.00042687 DU -109.623 158.269 DUDX -576440 61023.1 675700 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 983.6234 1831.4246 3269.0988 878.6957 -37.9361 2164.9131 0.0000 242119.0307 0.0000 251208.8503 0.0000 251208.8503 251208.8503 0.0000 LINE MINIMIZER BRACKET: DX 0.000384183 4.2687e-05 DU -110.883 1.25999 DUDX -576440 -2033.3 61023.1 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: 220 983.7603 1831.5721 3269.8880 878.8276 -37.9374 2164.9971 0.0000 242117.7480 0.0000 251208.8555 0.0000 251208.8555 251208.8555 0.0000 LINE MINIMIZER BRACKET: DX 0.000384183 4.2687e-06 DU -110.883 0.00528108 DUDX -576440 -2033.3 4284.29 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 983.6656 1831.4701 3269.3423 878.7366 -37.9365 2164.9391 0.0000 242118.6323 0.0000 251208.8494 0.0000 251208.8494 251208.8494 0.0000 LINE MINIMIZER BRACKET: DX 1.32696e-06 2.94174e-06 DU -0.000835426 0.0061165 DUDX -2033.3 -69.182 4284.29 LINE MINIMIZER REDUCING GRADIENT FROM 529369 TO 529.369 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 982.4972 1830.0858 3291.7396 883.7224 -38.0569 2171.9502 0.0000 241988.1102 0.0000 251110.0485 0.0000 251110.0485 251110.0485 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 1017.4128 1857.9189 3514.9735 905.3133 -38.1695 2189.5090 0.0000 241861.2778 0.0000 251308.2358 0.0000 251308.2358 251308.2358 0.0000 LINE MINIMIZER BRACKET: DX 0.000466279 0.000466279 DU -98.8009 198.187 DUDX -529369 107628 739791 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 980.1751 1828.2759 3273.8110 881.7191 -38.0372 2170.0461 0.0000 242009.8354 0.0000 251105.8254 0.0000 251105.8254 251105.8254 0.0000 LINE MINIMIZER BRACKET: DX 0.000387748 7.85311e-05 DU -103.024 4.22315 DUDX -529369 -121.053 107628 LINE MINIMIZER REDUCING GRADIENT FROM 547271 TO 547.271 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 975.9104 1830.1634 3295.5815 880.7509 -38.2134 2190.5214 0.0000 241875.9764 0.0000 251010.6906 0.0000 251010.6906 251010.6906 0.0000 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 1018.1625 1866.7402 3519.7489 895.3502 -38.3816 2222.0524 0.0000 241746.0810 0.0000 251229.7535 0.0000 251229.7535 251229.7535 0.0000 LINE MINIMIZER BRACKET: DX 0.000461169 0.000461169 DU -95.1348 219.063 DUDX -547271 136151 808807 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 973.0584 1827.0271 3274.9879 879.6887 -38.1790 2185.5961 0.0000 241902.2734 0.0000 251004.4527 0.0000 251004.4527 251004.4527 0.0000 LINE MINIMIZER BRACKET: DX 0.000369491 9.16777e-05 DU -101.373 6.23795 DUDX -547271 -111.249 136151 LINE MINIMIZER REDUCING GRADIENT FROM 491659 TO 491.659 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 959.3644 1828.4010 3325.4475 892.5850 -38.2876 2211.4077 0.0000 241764.4650 0.0000 250943.3831 0.0000 250943.3831 250943.3831 0.0000 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 994.4601 1868.3145 3627.8222 926.1616 -38.3901 2249.9140 0.0000 241631.0306 0.0000 251259.3128 0.0000 251259.3128 251259.3128 0.0000 LINE MINIMIZER BRACKET: DX 0.000522055 0.000522055 DU -61.0696 315.93 DUDX -491659 255521 939003 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: 230 958.6272 1823.6428 3278.0679 885.7891 -38.2511 2201.1641 0.0000 241811.2425 0.0000 250920.2825 0.0000 250920.2825 250920.2825 0.0000 LINE MINIMIZER BRACKET: DX 0.000343 0.000179055 DU -84.1702 23.1006 DUDX -491659 1353.3 255521 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 959.1352 1823.2437 3272.5456 884.7693 -38.2440 2199.3693 0.0000 241820.2618 0.0000 250921.0808 0.0000 250921.0808 250921.0808 0.0000 LINE MINIMIZER BRACKET: DX 3.43e-05 0.000179055 DU -0.798357 23.1006 DUDX -47924.2 1353.3 255521 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 958.6686 1823.5955 3277.4638 885.6830 -38.2504 2200.9822 0.0000 241812.1437 0.0000 250920.2864 0.0000 250920.2864 250920.2864 0.0000 LINE MINIMIZER BRACKET: DX 3.43e-06 0.000179055 DU -0.00393113 23.1006 DUDX -3569.82 1353.3 255521 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 958.6382 1823.6298 3277.9032 885.7603 -38.2509 2201.1148 0.0000 241811.4869 0.0000 250920.2824 0.0000 250920.2824 250920.2824 0.0000 LINE MINIMIZER BRACKET: DX 2.50142e-06 9.28584e-07 DU -0.0040374 0.000106265 DUDX -3569.82 20.5977 1353.3 LINE MINIMIZER REDUCING GRADIENT FROM 424525 TO 424.525 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 942.9572 1832.8773 3323.9739 891.3063 -38.4436 2248.7692 0.0000 241670.9058 0.0000 250872.3460 0.0000 250872.3460 250872.3460 0.0000 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 980.3546 1882.5960 3641.2336 918.6960 -38.6280 2309.4605 0.0000 241534.9191 0.0000 251228.6317 0.0000 251228.6317 251228.6317 0.0000 LINE MINIMIZER BRACKET: DX 0.000596008 0.000596008 DU -47.9364 356.286 DUDX -424525 263796 920888 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 942.7606 1824.5718 3273.3752 886.5392 -38.3708 2229.0451 0.0000 241724.2352 0.0000 250842.1563 0.0000 250842.1563 250842.1563 0.0000 LINE MINIMIZER BRACKET: DX 0.000367633 0.000228374 DU -78.1261 30.1897 DUDX -424525 239.243 263796 LINE MINIMIZER REDUCING GRADIENT FROM 429948 TO 429.948 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 934.4210 1828.9958 3311.6936 891.4827 -38.4971 2268.9508 0.0000 241578.4639 0.0000 250775.5107 0.0000 250775.5107 250775.5107 0.0000 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 980.7082 1871.2581 3555.1442 914.1224 -38.6178 2320.8379 0.0000 241436.8424 0.0000 251040.2955 0.0000 251040.2955 251040.2955 0.0000 LINE MINIMIZER BRACKET: DX 0.000546514 0.000546514 DU -66.6455 264.785 DUDX -429948 184513 780359 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 931.2161 1823.6901 3278.0562 888.1247 -38.4597 2255.7167 0.0000 241621.9068 0.0000 250760.2509 0.0000 250760.2509 250760.2509 0.0000 LINE MINIMIZER BRACKET: DX 0.000381992 0.000164522 DU -81.9054 15.2598 DUDX -429948 721.686 184513 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: 240 931.1772 1822.9480 3272.9485 887.5754 -38.4509 2252.7965 0.0000 241632.0468 0.0000 250761.0415 0.0000 250761.0415 250761.0415 0.0000 LINE MINIMIZER BRACKET: DX 3.81992e-05 0.000164522 DU -0.790605 15.2598 DUDX -42173.7 721.686 184513 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 931.2003 1823.6076 3277.4993 888.0659 -38.4588 2255.4221 0.0000 241622.9197 0.0000 250760.2561 0.0000 250760.2561 250760.2561 0.0000 LINE MINIMIZER BRACKET: DX 3.81992e-06 0.000164522 DU -0.00522621 15.2598 DUDX -3564.59 721.686 184513 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 931.2132 1823.6758 3277.9593 888.1145 -38.4595 2255.6658 0.0000 241622.0810 0.0000 250760.2500 0.0000 250760.2500 250760.2500 0.0000 LINE MINIMIZER BRACKET: DX 3.16035e-06 6.59569e-07 DU -0.00610801 0.000881797 DUDX -3564.59 -18.3532 721.686 LINE MINIMIZER REDUCING GRADIENT FROM 368751 TO 368.751 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 939.1790 1834.9344 3330.7247 897.8469 -38.5525 2297.3211 0.0000 241466.6799 0.0000 250728.1335 0.0000 250728.1335 250728.1335 0.0000 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 992.5907 1880.0789 3628.5168 927.2703 -38.6379 2350.7572 0.0000 241315.2166 0.0000 251055.7926 0.0000 251055.7926 251055.7926 0.0000 LINE MINIMIZER BRACKET: DX 0.000587121 0.000587121 DU -32.1165 327.659 DUDX -368751 256996 852807 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 930.4058 1826.2023 3278.2618 891.4077 -38.5151 2278.7735 0.0000 241530.2728 0.0000 250696.8087 0.0000 250696.8087 250696.8087 0.0000 LINE MINIMIZER BRACKET: DX 0.00034508 0.000242042 DU -63.4413 31.3247 DUDX -368751 1006.67 256996 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 929.7819 1825.4248 3274.2657 890.7656 -38.5096 2276.2883 0.0000 241539.3935 0.0000 250697.4102 0.0000 250697.4102 250697.4102 0.0000 LINE MINIMIZER BRACKET: DX 3.4508e-05 0.000242042 DU -0.601452 31.3247 DUDX -35857.6 1006.67 256996 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 930.3363 1826.1193 3277.8227 891.3403 -38.5145 2278.5232 0.0000 241531.1849 0.0000 250696.8122 0.0000 250696.8122 250696.8122 0.0000 LINE MINIMIZER BRACKET: DX 3.4508e-06 0.000242042 DU -0.00347063 31.3247 DUDX -2676.41 1006.67 256996 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 930.3882 1826.1814 3278.1512 891.3908 -38.5149 2278.7109 0.0000 241530.5014 0.0000 250696.8089 0.0000 250696.8089 250696.8089 0.0000 LINE MINIMIZER BRACKET: DX 8.63096e-07 0.000242042 DU -0.000127597 31.3247 DUDX 85.5574 1006.67 256996 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 930.4058 1826.2023 3278.2618 891.4077 -38.5151 2278.7735 0.0000 241530.2728 0.0000 250696.8087 0.0000 250696.8087 250696.8087 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 331179 TO 331.179 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: 250 949.0983 1848.5670 3313.4679 894.2386 -38.6104 2316.8408 0.0000 241360.3429 0.0000 250643.9452 0.0000 250643.9452 250643.9452 0.0000 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 1016.0269 1902.9394 3530.2287 912.2138 -38.6991 2365.8405 0.0000 241194.1519 0.0000 250882.7020 0.0000 250882.7020 250882.7020 0.0000 LINE MINIMIZER BRACKET: DX 0.000612361 0.000612361 DU -52.8636 238.757 DUDX -331179 155836 620606 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 937.8262 1837.8883 3281.5972 891.6384 -38.5805 2303.4343 0.0000 241414.6178 0.0000 250628.4217 0.0000 250628.4217 250628.4217 0.0000 LINE MINIMIZER BRACKET: DX 0.000415329 0.000197032 DU -68.3871 15.5235 DUDX -331179 1257.83 155836 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 936.0861 1836.0590 3277.3312 891.2931 -38.5741 2300.7503 0.0000 241426.1080 0.0000 250629.0537 0.0000 250629.0537 250629.0537 0.0000 LINE MINIMIZER BRACKET: DX 4.15329e-05 0.000197032 DU -0.631975 15.5235 DUDX -31688.4 1257.83 155836 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 937.6422 1837.6987 3281.1318 891.6006 -38.5798 2303.1637 0.0000 241415.7670 0.0000 250628.4243 0.0000 250628.4243 250628.4243 0.0000 LINE MINIMIZER BRACKET: DX 4.15329e-06 0.000197032 DU -0.00259795 15.5235 DUDX -2031.31 1257.83 155836 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 937.7645 1837.8248 3281.4408 891.6257 -38.5802 2303.3439 0.0000 241415.0018 0.0000 250628.4213 0.0000 250628.4213 250628.4213 0.0000 LINE MINIMIZER BRACKET: DX 2.76636e-06 1.38693e-06 DU -0.00304024 0.000442286 DUDX -2031.31 159.607 1257.83 LINE MINIMIZER REDUCING GRADIENT FROM 349281 TO 349.281 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 957.3170 1854.8607 3326.3415 901.8641 -38.6496 2345.0654 0.0000 241236.3111 0.0000 250583.1103 0.0000 250583.1103 250583.1103 0.0000 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 1012.7895 1900.3121 3563.1995 927.1250 -38.7120 2397.7734 0.0000 241061.3453 0.0000 250823.8327 0.0000 250823.8327 250823.8327 0.0000 LINE MINIMIZER BRACKET: DX 0.000559258 0.000559258 DU -45.311 240.722 DUDX -349281 183183 668964 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 946.5139 1845.7742 3287.5636 896.5805 -38.6263 2329.4053 0.0000 241297.8435 0.0000 250565.0547 0.0000 250565.0547 250565.0547 0.0000 LINE MINIMIZER BRACKET: DX 0.000365379 0.000193879 DU -63.3665 18.0555 DUDX -349281 2004.79 183183 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 944.9574 1844.4409 3282.9627 895.7898 -38.6218 2326.5985 0.0000 241309.4904 0.0000 250565.6179 0.0000 250565.6179 250565.6179 0.0000 LINE MINIMIZER BRACKET: DX 3.65379e-05 0.000193879 DU -0.563211 18.0555 DUDX -32806.2 2004.79 183183 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: 260 946.3514 1845.6354 3287.0642 896.4985 -38.6259 2329.1226 0.0000 241299.0077 0.0000 250565.0541 0.0000 250565.0541 250565.0541 0.0000 LINE MINIMIZER BRACKET: DX 3.28841e-05 3.65379e-06 DU -0.563875 0.000664449 DUDX -32806.2 -1468.11 2004.79 LINE MINIMIZER REDUCING GRADIENT FROM 376066 TO 376.066 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 961.6540 1868.1678 3307.5936 898.8582 -38.6854 2382.8823 0.0000 241122.1731 0.0000 250502.6437 0.0000 250502.6437 250502.6437 0.0000 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 1011.8099 1916.0796 3491.0333 914.2242 -38.7376 2447.1009 0.0000 240948.9882 0.0000 250690.4986 0.0000 250690.4986 250690.4986 0.0000 LINE MINIMIZER BRACKET: DX 0.000503685 0.000503685 DU -62.4104 187.855 DUDX -376066 127260 614271 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 954.5122 1860.0694 3286.6224 897.0093 -38.6710 2368.3104 0.0000 241166.6322 0.0000 250494.4849 0.0000 250494.4849 250494.4849 0.0000 LINE MINIMIZER BRACKET: DX 0.000376083 0.000127602 DU -70.5691 8.15878 DUDX -376066 490.007 127260 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 952.8315 1857.9923 3282.4679 896.6252 -38.6666 2364.1413 0.0000 241179.7792 0.0000 250495.1707 0.0000 250495.1707 250495.1707 0.0000 LINE MINIMIZER BRACKET: DX 3.76083e-05 0.000127602 DU -0.685821 8.15878 DUDX -37006.8 490.007 127260 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 954.3355 1859.8553 3286.1653 896.9676 -38.6705 2367.8910 0.0000 241167.9456 0.0000 250494.4897 0.0000 250494.4897 250494.4897 0.0000 LINE MINIMIZER BRACKET: DX 3.76083e-06 0.000127602 DU -0.00480357 8.15878 DUDX -3257.13 490.007 127260 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 954.4876 1860.0396 3286.5585 897.0034 -38.6709 2368.2523 0.0000 241166.8133 0.0000 250494.4838 0.0000 250494.4838 250494.4838 0.0000 LINE MINIMIZER BRACKET: DX 3.23945e-06 5.21378e-07 DU -0.00589854 0.00109497 DUDX -3257.13 -29.4267 490.007 LINE MINIMIZER REDUCING GRADIENT FROM 404440 TO 404.44 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 964.2596 1878.5124 3323.7082 898.9319 -38.6103 2413.1940 0.0000 240995.9870 0.0000 250435.9828 0.0000 250435.9828 250435.9828 0.0000 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 1005.1540 1921.6005 3516.3583 912.5377 -38.5437 2467.5644 0.0000 240828.8017 0.0000 250613.4728 0.0000 250613.4728 250613.4728 0.0000 LINE MINIMIZER BRACKET: DX 0.000450047 0.000450047 DU -58.501 177.49 DUDX -404440 140478 638178 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 958.7767 1871.3825 3298.1815 897.2805 -38.6267 2400.6446 0.0000 241040.0086 0.0000 250427.6476 0.0000 250427.6476 250427.6476 0.0000 LINE MINIMIZER BRACKET: DX 0.000333172 0.000116875 DU -66.8362 8.33515 DUDX -404440 1660.98 140478 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: 270 957.5945 1869.6516 3292.9047 896.9562 -38.6312 2397.1817 0.0000 241052.6025 0.0000 250428.2599 0.0000 250428.2599 250428.2599 0.0000 LINE MINIMIZER BRACKET: DX 3.33172e-05 0.000116875 DU -0.612291 8.33515 DUDX -38406.5 1660.98 140478 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 958.6509 1871.2034 3297.6134 897.2451 -38.6271 2400.2960 0.0000 241041.2673 0.0000 250427.6491 0.0000 250427.6491 250427.6491 0.0000 LINE MINIMIZER BRACKET: DX 3.33172e-06 0.000116875 DU -0.00144617 8.33515 DUDX -2337.32 1660.98 140478 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 958.7266 1871.3114 3297.9552 897.2664 -38.6268 2400.5064 0.0000 241040.5075 0.0000 250427.6466 0.0000 250427.6466 250427.6466 0.0000 LINE MINIMIZER BRACKET: DX 2.011e-06 1.32072e-06 DU -0.0024932 0.00104703 DUDX -2337.32 76.261 1660.98 LINE MINIMIZER REDUCING GRADIENT FROM 396223 TO 396.223 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 967.6922 1887.8611 3318.5749 900.8076 -38.5852 2447.4696 0.0000 240880.9374 0.0000 250364.7576 0.0000 250364.7576 250364.7576 0.0000 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 1004.2525 1926.5813 3485.0558 915.8334 -38.5367 2503.7562 0.0000 240724.9228 0.0000 250521.8653 0.0000 250521.8653 250521.8653 0.0000 LINE MINIMIZER BRACKET: DX 0.00044284 0.00044284 DU -62.889 157.108 DUDX -396223 110619 593419 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 963.3950 1882.3594 3301.1483 899.0391 -38.5949 2436.4224 0.0000 240915.5729 0.0000 250359.3422 0.0000 250359.3422 250359.3422 0.0000 LINE MINIMIZER BRACKET: DX 0.000345887 9.69523e-05 DU -68.3044 5.41545 DUDX -396223 876.532 110619 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 962.1800 1880.6524 3296.6596 898.5424 -38.5983 2432.5874 0.0000 240927.9706 0.0000 250359.9940 0.0000 250359.9940 250359.9940 0.0000 LINE MINIMIZER BRACKET: DX 3.45887e-05 9.69523e-05 DU -0.651805 5.41545 DUDX -38572.8 876.532 110619 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 963.2660 1882.1827 3300.6583 898.9863 -38.5953 2436.0364 0.0000 240916.8113 0.0000 250359.3456 0.0000 250359.3456 250359.3456 0.0000 LINE MINIMIZER BRACKET: DX 3.45887e-06 9.69523e-05 DU -0.00339982 5.41545 DUDX -3062.02 876.532 110619 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 963.3644 1882.3176 3301.0320 899.0266 -38.5950 2436.3314 0.0000 240915.8652 0.0000 250359.3422 0.0000 250359.3422 250359.3422 0.0000 LINE MINIMIZER BRACKET: DX 8.15241e-07 9.69523e-05 DU -7.4945e-06 5.41545 DUDX -51.6323 876.532 110619 LINE MINIMIZER REDUCING GRADIENT FROM 390502 TO 390.502 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 973.6697 1900.0501 3312.2672 904.9457 -38.5510 2476.3982 0.0000 240766.5214 0.0000 250295.3012 0.0000 250295.3012 250295.3012 0.0000 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 1014.6916 1940.1838 3457.2084 921.2734 -38.4997 2525.5243 0.0000 240620.7116 0.0000 250441.0934 0.0000 250441.0934 250441.0934 0.0000 LINE MINIMIZER BRACKET: DX 0.000437541 0.000437541 DU -64.041 145.792 DUDX -390502 96698.4 566334 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 969.1816 1894.7488 3299.0793 902.9256 -38.5604 2467.7333 0.0000 240795.9488 0.0000 250291.0571 0.0000 250291.0571 250291.0571 0.0000 LINE MINIMIZER BRACKET: DX 0.000350507 8.70337e-05 DU -68.2851 4.24408 DUDX -390502 678.496 96698.4 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 967.7163 1892.8632 3295.2869 902.2295 -38.5640 2464.3433 0.0000 240807.8396 0.0000 250291.7148 0.0000 250291.7148 250291.7148 0.0000 LINE MINIMIZER BRACKET: DX 3.50507e-05 8.70337e-05 DU -0.657674 4.24408 DUDX -38227.2 678.496 96698.4 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 969.0262 1894.5538 3298.6607 902.8530 -38.5607 2467.3918 0.0000 240797.1380 0.0000 250291.0627 0.0000 250291.0627 250291.0627 0.0000 LINE MINIMIZER BRACKET: DX 3.50507e-06 8.70337e-05 DU -0.00555037 4.24408 DUDX -3206.36 678.496 96698.4 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 969.1581 1894.7194 3299.0160 902.9147 -38.5604 2467.6821 0.0000 240796.1278 0.0000 250291.0577 0.0000 250291.0577 250291.0577 0.0000 LINE MINIMIZER BRACKET: DX 5.25676e-07 8.70337e-05 DU -0.000576733 4.24408 DUDX 95.9431 678.496 96698.4 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 969.1816 1894.7488 3299.0793 902.9256 -38.5604 2467.7333 0.0000 240795.9488 0.0000 250291.0571 0.0000 250291.0571 250291.0571 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 350541 TO 350.541 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 977.4339 1900.5843 3332.9874 909.1118 -38.5080 2500.0268 0.0000 240649.8541 0.0000 250231.4904 0.0000 250231.4904 250231.4904 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 1014.0008 1928.1965 3507.9057 927.3714 -38.4478 2541.3243 0.0000 240507.4438 0.0000 250387.7947 0.0000 250387.7947 250387.7947 0.0000 LINE MINIMIZER BRACKET: DX 0.00048183 0.00048183 DU -59.5668 156.304 DUDX -350541 102661 543091 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 973.0794 1897.3632 3312.6694 906.6481 -38.5206 2491.9424 0.0000 240682.6738 0.0000 250225.8559 0.0000 250225.8559 250225.8559 0.0000 LINE MINIMIZER BRACKET: DX 0.000372532 0.000109297 DU -65.2012 5.63448 DUDX -350541 338.26 102661 LINE MINIMIZER REDUCING GRADIENT FROM 354227 TO 354.227 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 991.3582 1913.9681 3337.1827 906.2611 -38.5167 2532.3855 0.0000 240537.1934 0.0000 250179.8323 0.0000 250179.8323 250179.8323 0.0000 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 1043.2815 1955.6138 3524.1374 918.1622 -38.5056 2582.0985 0.0000 240395.5830 0.0000 250380.3708 0.0000 250380.3708 250380.3708 0.0000 LINE MINIMIZER BRACKET: DX 0.00047981 0.00047981 DU -46.0236 200.538 DUDX -354227 163185 666909 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 981.9799 1906.0469 3311.6818 905.0337 -38.5187 2518.6902 0.0000 240582.5918 0.0000 250167.5055 0.0000 250167.5055 250167.5055 0.0000 LINE MINIMIZER BRACKET: DX 0.000328717 0.000151092 DU -58.3504 12.3268 DUDX -354227 -97.8889 163185 LINE MINIMIZER REDUCING GRADIENT FROM 347816 TO 347.816 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 1001.1648 1919.7762 3351.5992 911.8512 -38.4632 2549.9284 0.0000 240432.3723 0.0000 250128.2290 0.0000 250128.2290 250128.2290 0.0000 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 1052.7194 1959.3151 3556.1740 931.2765 -38.4017 2590.2261 0.0000 240286.2183 0.0000 250337.5278 0.0000 250337.5278 250337.5278 0.0000 LINE MINIMIZER BRACKET: DX 0.000494268 0.000494268 DU -39.2766 209.299 DUDX -347816 183126 650960 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 990.8132 1912.1133 3317.3930 907.9864 -38.4832 2538.0352 0.0000 240484.2879 0.0000 250112.1457 0.0000 250112.1457 250112.1457 0.0000 LINE MINIMIZER BRACKET: DX 0.000321921 0.000172347 DU -55.3598 16.0832 DUDX -347816 2313.36 183126 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 989.3140 1911.0253 3313.3602 907.4390 -38.4869 2535.9337 0.0000 240494.0406 0.0000 250112.6259 0.0000 250112.6259 250112.6259 0.0000 LINE MINIMIZER BRACKET: DX 3.21921e-05 0.000172347 DU -0.480221 16.0832 DUDX -32167.2 2313.36 183126 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 990.6572 1911.9996 3316.9558 907.9292 -38.4836 2537.8234 0.0000 240485.2625 0.0000 250112.1439 0.0000 250112.1439 250112.1439 0.0000 LINE MINIMIZER BRACKET: DX 2.89729e-05 3.21921e-06 DU -0.481997 0.00177635 DUDX -32167.2 -1126.37 2313.36 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 990.7094 1912.0376 3317.1017 907.9483 -38.4835 2537.8944 0.0000 240484.9349 0.0000 250112.1428 0.0000 250112.1428 250112.1428 0.0000 LINE MINIMIZER BRACKET: DX 1.08035e-06 2.13886e-06 DU -0.00111037 0.00288672 DUDX -1126.37 28.2093 2313.36 LINE MINIMIZER REDUCING GRADIENT FROM 346575 TO 346.575 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 1009.3136 1919.2432 3354.0915 915.7312 -38.4555 2572.7748 0.0000 240330.1572 0.0000 250062.8559 0.0000 250062.8559 250062.8559 0.0000 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 1057.5421 1951.8711 3551.2704 936.4058 -38.4188 2617.1422 0.0000 240179.5940 0.0000 250255.4068 0.0000 250255.4068 250255.4068 0.0000 LDB: ============= START OF LOAD BALANCING ============== 6.54249 LDB: ============== END OF LOAD BALANCING =============== 6.54252 LDB: =============== DONE WITH MIGRATION ================ 6.54262 LINE MINIMIZER BRACKET: DX 0.000500241 0.000500241 DU -49.287 192.551 DUDX -346575 147335 617690 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 0.0215093 s/step 0.24895 days/ns 89.2344 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 1000.6295 1914.4288 3325.6264 912.0413 -38.4648 2561.3588 0.0000 240376.0935 0.0000 250051.7134 0.0000 250051.7134 250051.7134 0.0000 LINE MINIMIZER BRACKET: DX 0.000350354 0.000149887 DU -60.4295 11.1425 DUDX -346575 966.214 147335 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 998.9827 1913.6315 3321.0948 911.3463 -38.4669 2558.8110 0.0000 240386.8844 0.0000 250052.2838 0.0000 250052.2838 250052.2838 0.0000 LINE MINIMIZER BRACKET: DX 3.50354e-05 0.000149887 DU -0.570414 11.1425 DUDX -33558.4 966.214 147335 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 1000.4582 1914.3435 3325.1368 911.9689 -38.4650 2561.1019 0.0000 240377.1717 0.0000 250051.7160 0.0000 250051.7160 250051.7160 0.0000 LINE MINIMIZER BRACKET: DX 3.50354e-06 0.000149887 DU -0.00264092 11.1425 DUDX -2481.62 966.214 147335 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 1000.5812 1914.4047 3325.4881 912.0209 -38.4649 2561.2866 0.0000 240376.3958 0.0000 250051.7124 0.0000 250051.7124 250051.7124 0.0000 LINE MINIMIZER BRACKET: DX 2.51948e-06 9.8406e-07 DU -0.00362722 0.000986302 DUDX -2481.62 -2.07574 966.214 LINE MINIMIZER REDUCING GRADIENT FROM 357077 TO 357.077 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 1027.2594 1930.6622 3341.8973 911.9002 -38.4523 2602.3981 0.0000 240219.6238 0.0000 249995.2887 0.0000 249995.2887 249995.2887 0.0000 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 1088.4074 1973.9706 3509.2215 924.0263 -38.4299 2653.0030 0.0000 240067.2736 0.0000 250177.4725 0.0000 250177.4725 250177.4725 0.0000 LINE MINIMIZER BRACKET: DX 0.000490782 0.000490782 DU -56.4237 182.184 DUDX -357077 128675 611841 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 1016.8565 1923.7372 3322.8537 910.7360 -38.4566 2590.6426 0.0000 240260.5972 0.0000 249986.9664 0.0000 249986.9664 249986.9664 0.0000 LINE MINIMIZER BRACKET: DX 0.000361183 0.000129599 DU -64.746 8.32226 DUDX -357077 -249.82 128675 LINE MINIMIZER REDUCING GRADIENT FROM 333090 TO 333.09 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 1040.7247 1930.4343 3377.9708 922.1666 -38.4394 2624.1167 0.0000 240098.1710 0.0000 249955.1447 0.0000 249955.1447 249955.1447 0.0000 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 1099.0591 1966.0470 3628.8856 949.5436 -38.4097 2667.6965 0.0000 239940.6674 0.0000 250213.4895 0.0000 250213.4895 250213.4895 0.0000 LINE MINIMIZER BRACKET: DX 0.000542507 0.000542507 DU -31.8218 258.345 DUDX -333090 213697 732245 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 1027.2679 1924.3916 3332.1433 915.7740 -38.4476 2609.8088 0.0000 240161.3127 0.0000 249932.2505 0.0000 249932.2505 249932.2505 0.0000 LINE MINIMIZER BRACKET: DX 0.000329674 0.000212834 DU -54.7159 22.8942 DUDX -333090 832.023 213697 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 1025.6560 1923.8509 3327.8185 915.0044 -38.4487 2607.7294 0.0000 240171.1602 0.0000 249932.7708 0.0000 249932.7708 249932.7708 0.0000 LINE MINIMIZER BRACKET: DX 3.29674e-05 0.000212834 DU -0.520284 22.8942 DUDX -32421.6 832.023 213697 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 1027.1010 1924.3327 3331.6771 915.6944 -38.4477 2609.5992 0.0000 240162.2962 0.0000 249932.2527 0.0000 249932.2527 249932.2527 0.0000 LINE MINIMIZER BRACKET: DX 3.29674e-06 0.000212834 DU -0.00225368 22.8942 DUDX -2490.8 832.023 213697 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 1027.2219 1924.3753 3332.0146 915.7521 -38.4477 2609.7512 0.0000 240161.5820 0.0000 249932.2494 0.0000 249932.2494 249932.2494 0.0000 LINE MINIMIZER BRACKET: DX 2.39185e-06 9.0489e-07 DU -0.0033384 0.00108472 DUDX -2490.8 -79.9694 832.023 LINE MINIMIZER REDUCING GRADIENT FROM 312599 TO 312.599 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 1054.3114 1935.1504 3381.9019 922.0398 -38.4961 2649.6863 0.0000 239996.7910 0.0000 249901.3847 0.0000 249901.3847 249901.3847 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 1122.4370 1978.1911 3632.6243 943.5176 -38.5308 2700.1307 0.0000 239837.3105 0.0000 250175.6805 0.0000 250175.6805 250175.6805 0.0000 LINE MINIMIZER BRACKET: DX 0.000598157 0.000598157 DU -30.8647 274.296 DUDX -312599 209380 695497 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 1038.5515 1926.9873 3336.7926 917.6213 -38.4784 2632.4576 0.0000 240062.2639 0.0000 249876.1958 0.0000 249876.1958 249876.1958 0.0000 LINE MINIMIZER BRACKET: DX 0.000358211 0.000239946 DU -56.0536 25.1889 DUDX -312599 162.457 209380 LINE MINIMIZER REDUCING GRADIENT FROM 358800 TO 358.8 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 1065.8969 1944.7090 3373.5638 921.6811 -38.4904 2663.1582 0.0000 239904.0862 0.0000 249834.6049 0.0000 249834.6049 249834.6049 0.0000 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 1130.4132 1991.8967 3592.2079 940.2934 -38.4896 2704.1588 0.0000 239751.0407 0.0000 250071.5211 0.0000 250071.5211 250071.5211 0.0000 LINE MINIMIZER BRACKET: DX 0.000506686 0.000506686 DU -41.5909 236.916 DUDX -358800 195555 733731 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 1052.0699 1935.1305 3339.4472 918.5795 -38.4876 2651.1979 0.0000 239959.2121 0.0000 249817.1495 0.0000 249817.1495 249817.1495 0.0000 LINE MINIMIZER BRACKET: DX 0.000328244 0.000178442 DU -59.0463 17.4554 DUDX -358800 -80.5875 195555 LINE MINIMIZER REDUCING GRADIENT FROM 317263 TO 317.263 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 1073.1607 1947.2156 3382.7789 926.4523 -38.5172 2681.8186 0.0000 239806.6629 0.0000 249779.5718 0.0000 249779.5718 249779.5718 0.0000 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 1130.2945 1988.4710 3599.4235 949.1531 -38.5343 2722.5536 0.0000 239659.2296 0.0000 250010.5911 0.0000 250010.5911 250010.5911 0.0000 LINE MINIMIZER BRACKET: DX 0.000558288 0.000558288 DU -37.5777 231.019 DUDX -317263 178720 643562 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 1061.4009 1939.4910 3345.9432 921.8535 -38.5079 2669.5589 0.0000 239861.4833 0.0000 249761.2230 0.0000 249761.2230 249761.2230 0.0000 LINE MINIMIZER BRACKET: DX 0.000355513 0.000202775 DU -55.9265 18.3488 DUDX -317263 1491.89 178720 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 1059.8234 1938.5302 3341.9231 921.2509 -38.5061 2667.5446 0.0000 239871.1639 0.0000 249761.7300 0.0000 249761.7300 249761.7300 0.0000 LINE MINIMIZER BRACKET: DX 3.55513e-05 0.000202775 DU -0.507039 18.3488 DUDX -30021.6 1491.89 178720 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 1061.2367 1939.3896 3345.5080 921.7905 -38.5077 2669.3556 0.0000 239862.4499 0.0000 249761.2228 0.0000 249761.2228 249761.2228 0.0000 LINE MINIMIZER BRACKET: DX 3.19961e-05 3.55513e-06 DU -0.507247 0.000208705 DUDX -30021.6 -1654.59 1491.89 LINE MINIMIZER REDUCING GRADIENT FROM 304417 TO 304.417 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 1081.0710 1954.1210 3374.4291 923.2770 -38.5208 2708.8978 0.0000 239717.1902 0.0000 249720.4653 0.0000 249720.4653 249720.4653 0.0000 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 1137.1879 1996.8441 3576.2954 939.4915 -38.5217 2757.9237 0.0000 239576.8557 0.0000 249946.0766 0.0000 249946.0766 249946.0766 0.0000 LINE MINIMIZER BRACKET: DX 0.000571182 0.000571182 DU -40.7575 225.611 DUDX -304417 162547 625767 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 1070.1059 1945.8344 3344.6149 921.0814 -38.5176 2694.1138 0.0000 239767.1093 0.0000 249704.3420 0.0000 249704.3420 249704.3420 0.0000 LINE MINIMIZER BRACKET: DX 0.000372716 0.000198466 DU -56.8807 16.1232 DUDX -304417 -122.737 162547 LINE MINIMIZER REDUCING GRADIENT FROM 329273 TO 329.273 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 1079.2719 1952.1908 3388.2771 929.0389 -38.4585 2728.8554 0.0000 239625.6792 0.0000 249664.8548 0.0000 249664.8548 249664.8548 0.0000 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 1123.3349 1986.4342 3590.7245 950.0452 -38.3868 2772.9431 0.0000 239489.0756 0.0000 249874.1706 0.0000 249874.1706 249874.1706 0.0000 LINE MINIMIZER BRACKET: DX 0.000516089 0.000516089 DU -39.4873 209.316 DUDX -329273 172310 629726 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 1072.2004 1946.8796 3353.9546 924.7878 -38.4804 2715.7906 0.0000 239674.1067 0.0000 249649.2394 0.0000 249649.2394 249649.2394 0.0000 LINE MINIMIZER BRACKET: DX 0.000337392 0.000178696 DU -55.1027 15.6154 DUDX -329273 1627.82 172310 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 1071.3301 1946.2483 3349.7164 924.1626 -38.4844 2713.4479 0.0000 239683.3151 0.0000 249649.7362 0.0000 249649.7362 249649.7362 0.0000 LINE MINIMIZER BRACKET: DX 3.37392e-05 0.000178696 DU -0.496878 15.6154 DUDX -31094.7 1627.82 172310 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 1072.1067 1946.8112 3353.4983 924.7228 -38.4808 2715.5546 0.0000 239675.0271 0.0000 249649.2399 0.0000 249649.2399 249649.2399 0.0000 LINE MINIMIZER BRACKET: DX 3.37392e-06 0.000178696 DU -0.000517804 15.6154 DUDX -1638.51 1627.82 172310 LINE MINIMIZER REDUCING GRADIENT FROM 337274 TO 337.274 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 1079.5216 1954.0540 3388.9304 931.9664 -38.4674 2759.7579 0.0000 239539.4208 0.0000 249615.1838 0.0000 249615.1838 249615.1838 0.0000 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 1121.0540 1989.4212 3589.5026 952.6911 -38.4413 2814.2829 0.0000 239408.6693 0.0000 249837.1798 0.0000 249837.1798 249837.1798 0.0000 LINE MINIMIZER BRACKET: DX 0.000498295 0.000498295 DU -34.0561 221.996 DUDX -337274 195392 687233 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 1072.8634 1948.1259 3355.4244 927.6405 -38.4738 2742.2257 0.0000 239589.0944 0.0000 249596.9005 0.0000 249596.9005 249596.9005 0.0000 LINE MINIMIZER BRACKET: DX 0.000313712 0.000184583 DU -52.3394 18.2833 DUDX -337274 1882.56 195392 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 1072.1915 1947.4992 3352.0686 927.0944 -38.4748 2739.3834 0.0000 239597.6025 0.0000 249597.3648 0.0000 249597.3648 249597.3648 0.0000 LINE MINIMIZER BRACKET: DX 3.13712e-05 0.000184583 DU -0.464356 18.2833 DUDX -31509.9 1882.56 195392 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 1072.7902 1948.0583 3355.0578 927.5834 -38.4739 2741.9397 0.0000 239589.9440 0.0000 249596.8994 0.0000 249596.8994 249596.8994 0.0000 LINE MINIMIZER BRACKET: DX 2.82341e-05 3.13712e-06 DU -0.465372 0.00101577 DUDX -31509.9 -1450.1 1882.56 LINE MINIMIZER REDUCING GRADIENT FROM 281921 TO 281.921 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 1078.6106 1964.0242 3393.0909 933.1353 -38.4537 2776.5309 0.0000 239460.3714 0.0000 249567.3095 0.0000 249567.3095 249567.3095 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 1118.7573 2008.4435 3610.2179 953.7627 -38.4221 2821.1140 0.0000 239335.6521 0.0000 249809.5255 0.0000 249809.5255 249809.5255 0.0000 LINE MINIMIZER BRACKET: DX 0.000585695 0.000585695 DU -29.5899 242.216 DUDX -281921 182235 642680 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 1072.2698 1954.3888 3356.7403 929.1526 -38.4630 2761.8356 0.0000 239510.5235 0.0000 249546.4476 0.0000 249546.4476 249546.4476 0.0000 LINE MINIMIZER BRACKET: DX 0.000356412 0.000229283 DU -50.4518 20.862 DUDX -281921 -306.717 182235 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 1072.6685 1955.1565 3359.1284 929.4462 -38.4621 2763.2375 0.0000 239505.4745 0.0000 249546.6495 0.0000 249546.6495 249546.6495 0.0000 LINE MINIMIZER BRACKET: DX 0.000356412 2.29283e-05 DU -50.4518 0.201903 DUDX -281921 -306.717 17947.7 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 1072.3073 1954.4636 3356.9666 929.1809 -38.4629 2761.9752 0.0000 239510.0192 0.0000 249546.4499 0.0000 249546.4499 249546.4499 0.0000 LINE MINIMIZER BRACKET: DX 0.000356412 2.29283e-06 DU -50.4518 0.0022561 DUDX -281921 -306.717 1518.44 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 1072.2742 1954.3976 3356.7671 929.1559 -38.4630 2761.8522 0.0000 239510.4637 0.0000 249546.4477 0.0000 249546.4477 249546.4477 0.0000 LINE MINIMIZER BRACKET: DX 0.000356412 2.72432e-07 DU -50.4518 0.00013469 DUDX -281921 -306.717 -89.8597 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 1072.2698 1954.3888 3356.7403 929.1526 -38.4630 2761.8356 0.0000 239510.5235 0.0000 249546.4476 0.0000 249546.4476 249546.4476 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 281127 TO 281.127 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 1077.5803 1966.2464 3398.6489 935.1401 -38.4546 2783.5176 0.0000 239386.4981 0.0000 249509.1767 0.0000 249509.1767 249509.1767 0.0000 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 1118.2774 2006.5743 3593.5744 954.9480 -38.4337 2815.0975 0.0000 239267.2163 0.0000 249717.2542 0.0000 249717.2542 249717.2542 0.0000 LINE MINIMIZER BRACKET: DX 0.000576376 0.000576376 DU -37.2709 208.077 DUDX -281127 150607 568704 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 1071.7265 1958.8760 3366.1140 931.4726 -38.4589 2774.8357 0.0000 239429.3509 0.0000 249493.9168 0.0000 249493.9168 249493.9168 0.0000 LINE MINIMIZER BRACKET: DX 0.000374755 0.00020162 DU -52.5308 15.2599 DUDX -281127 487.033 150607 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 1071.1129 1957.8888 3362.1718 930.9775 -38.4596 2773.3534 0.0000 239437.3796 0.0000 249494.4245 0.0000 249494.4245 249494.4245 0.0000 LINE MINIMIZER BRACKET: DX 3.74755e-05 0.00020162 DU -0.507685 15.2599 DUDX -27573.2 487.033 150607 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 1071.6585 1958.7719 3365.6899 931.4204 -38.4590 2774.6857 0.0000 239430.1527 0.0000 249493.9201 0.0000 249493.9201 249493.9201 0.0000 LINE MINIMIZER BRACKET: DX 3.74755e-06 0.00020162 DU -0.0033027 15.2599 DUDX -2317.34 487.033 150607 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 1071.7143 1958.8574 3366.0381 931.4632 -38.4589 2774.8090 0.0000 239429.4930 0.0000 249493.9160 0.0000 249493.9160 249493.9160 0.0000 LINE MINIMIZER BRACKET: DX 3.08061e-06 6.66938e-07 DU -0.00406012 0.000757421 DUDX -2317.34 -12.0148 487.033 LINE MINIMIZER REDUCING GRADIENT FROM 292040 TO 292.04 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 1085.2241 1976.4947 3408.6773 932.9600 -38.4794 2796.5955 0.0000 239314.7349 0.0000 249476.2072 0.0000 249476.2072 249476.2072 0.0000 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 1132.1460 2022.7898 3648.4252 948.8489 -38.4877 2828.0630 0.0000 239204.6559 0.0000 249746.4410 0.0000 249746.4410 249746.4410 0.0000 LINE MINIMIZER BRACKET: DX 0.000546758 0.000546758 DU -17.7089 270.234 DUDX -292040 230967 752273 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 1075.2209 1965.2309 3365.8024 930.5381 -38.4719 2785.8916 0.0000 239364.4896 0.0000 249448.7017 0.0000 249448.7017 249448.7017 0.0000 LINE MINIMIZER BRACKET: DX 0.000307 0.000239757 DU -45.2144 27.5055 DUDX -292040 -1060.71 230967 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 1075.9343 1966.1097 3368.3717 930.6554 -38.4727 2786.8801 0.0000 239359.4733 0.0000 249448.9518 0.0000 249448.9518 249448.9518 0.0000 LINE MINIMIZER BRACKET: DX 0.000307 2.39757e-05 DU -45.2144 0.250111 DUDX -292040 -1060.71 21989.8 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 1075.2894 1965.3163 3366.0422 930.5485 -38.4720 2785.9897 0.0000 239363.9874 0.0000 249448.7016 0.0000 249448.7016 249448.7016 0.0000 LINE MINIMIZER BRACKET: DX 2.39757e-06 2.15782e-05 DU -8.01504e-05 0.250191 DUDX -1060.71 1242.21 21989.8 LINE MINIMIZER REDUCING GRADIENT FROM 273623 TO 273.623 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 1083.8276 1978.3470 3418.1422 942.9178 -38.4029 2790.7670 0.0000 239254.3906 0.0000 249429.9894 0.0000 249429.9894 249429.9894 0.0000 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 1126.0811 2020.0764 3650.4149 970.1671 -38.3215 2805.4750 0.0000 239149.4540 0.0000 249683.3469 0.0000 249683.3469 249683.3469 0.0000 LINE MINIMIZER BRACKET: DX 0.000573622 0.000573622 DU -18.7122 253.358 DUDX -273623 208020 669545 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 1076.0215 1969.2239 3372.8484 935.7492 -38.4343 2787.5145 0.0000 239301.1974 0.0000 249404.1206 0.0000 249404.1206 249404.1206 0.0000 LINE MINIMIZER BRACKET: DX 0.000325691 0.000247931 DU -44.581 25.8688 DUDX -273623 238.029 208020 LINE MINIMIZER REDUCING GRADIENT FROM 269616 TO 269.616 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 1085.5248 1980.3908 3421.6814 943.7389 -38.3738 2794.7862 0.0000 239196.9287 0.0000 249384.6769 0.0000 249384.6769 249384.6769 0.0000 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 1130.6001 2020.5716 3643.4825 966.6936 -38.3006 2812.7275 0.0000 239097.3510 0.0000 249633.1257 0.0000 249633.1257 249633.1257 0.0000 LINE MINIMIZER BRACKET: DX 0.000578346 0.000578346 DU -19.4437 248.449 DUDX -269616 200733 655588 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 1077.1184 1972.0836 3378.9824 938.4788 -38.4013 2790.4064 0.0000 239241.0158 0.0000 249359.6843 0.0000 249359.6843 249359.6843 0.0000 LINE MINIMIZER BRACKET: DX 0.000330657 0.000247689 DU -44.4363 24.9927 DUDX -269616 573.819 200733 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 1076.4876 1971.3750 3375.7348 937.9850 -38.4048 2789.9666 0.0000 239246.9661 0.0000 249360.1103 0.0000 249360.1103 249360.1103 0.0000 LINE MINIMIZER BRACKET: DX 3.30657e-05 0.000247689 DU -0.426074 24.9927 DUDX -26349.6 573.819 200733 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 1077.0501 1972.0085 3378.6315 938.4272 -38.4016 2790.3609 0.0000 239241.6102 0.0000 249359.6868 0.0000 249359.6868 249359.6868 0.0000 LINE MINIMIZER BRACKET: DX 3.30657e-06 0.000247689 DU -0.00252525 24.9927 DUDX -2116.8 573.819 200733 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 1077.1037 1972.0674 3378.9067 938.4677 -38.4014 2790.3966 0.0000 239241.1432 0.0000 249359.6839 0.0000 249359.6839 249359.6839 0.0000 LINE MINIMIZER BRACKET: DX 2.59728e-06 7.09284e-07 DU -0.00289307 0.000367814 DUDX -2116.8 -3.31057 573.819 LINE MINIMIZER REDUCING GRADIENT FROM 239070 TO 239.07 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 1090.3837 1989.5348 3421.4954 932.3421 -38.3768 2797.7445 0.0000 239147.0693 0.0000 249340.1930 0.0000 249340.1930 249340.1930 0.0000 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 1137.1133 2034.8745 3638.2619 940.3031 -38.3405 2815.7806 0.0000 239057.5735 0.0000 249585.5663 0.0000 249585.5663 249585.5663 0.0000 LINE MINIMIZER BRACKET: DX 0.000635478 0.000635478 DU -19.4909 245.373 DUDX -239070 178192 593513 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 1080.6492 1978.6819 3381.8784 933.2279 -38.3887 2793.3461 0.0000 239186.6445 0.0000 249316.0393 0.0000 249316.0393 249316.0393 0.0000 LINE MINIMIZER BRACKET: DX 0.000364398 0.00027108 DU -43.6446 24.1537 DUDX -239070 -65.3834 178192 LINE MINIMIZER REDUCING GRADIENT FROM 248447 TO 248.447 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 1087.1150 1985.6360 3436.8879 941.5491 -38.3465 2787.2609 0.0000 239099.3987 0.0000 249299.5012 0.0000 249299.5012 249299.5012 0.0000 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 1124.3899 2020.9548 3658.9830 963.5580 -38.2926 2791.0235 0.0000 239016.5588 0.0000 249537.1754 0.0000 249537.1754 249537.1754 0.0000 LINE MINIMIZER BRACKET: DX 0.000593302 0.000593302 DU -16.5381 237.674 DUDX -248447 191379 603102 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 1080.5484 1979.1609 3391.3155 936.2165 -38.3664 2788.7441 0.0000 239136.9409 0.0000 249274.5598 0.0000 249274.5598 249274.5598 0.0000 LINE MINIMIZER BRACKET: DX 0.000334365 0.000258936 DU -41.4795 24.9413 DUDX -248447 492.41 191379 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 1080.1241 1978.7146 3387.8513 935.7197 -38.3688 2789.0693 0.0000 239141.8491 0.0000 249274.9593 0.0000 249274.9593 249274.9593 0.0000 LINE MINIMIZER BRACKET: DX 3.34365e-05 0.000258936 DU -0.399518 24.9413 DUDX -24401.6 492.41 191379 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 1080.5016 1979.1122 3390.9440 936.1648 -38.3667 2788.7753 0.0000 239137.4310 0.0000 249274.5622 0.0000 249274.5622 249274.5622 0.0000 LINE MINIMIZER BRACKET: DX 3.34365e-06 0.000258936 DU -0.00237705 24.9413 DUDX -1995.97 492.41 191379 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 1080.5387 1979.1509 3391.2391 936.2059 -38.3665 2788.7505 0.0000 239137.0409 0.0000 249274.5594 0.0000 249274.5594 249274.5594 0.0000 LINE MINIMIZER BRACKET: DX 2.65953e-06 6.84126e-07 DU -0.00275683 0.000379778 DUDX -1995.97 -16.7089 492.41 LINE MINIMIZER REDUCING GRADIENT FROM 256409 TO 256.409 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 1089.7234 1990.8718 3419.5846 934.8073 -38.3828 2789.3236 0.0000 239056.8762 0.0000 249242.8040 0.0000 249242.8040 249242.8040 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 1130.6917 2028.9510 3591.0862 945.3305 -38.3881 2799.5503 0.0000 238981.0686 0.0000 249438.2902 0.0000 249438.2902 249438.2902 0.0000 LINE MINIMIZER BRACKET: DX 0.000563602 0.000563602 DU -31.7554 195.486 DUDX -256409 144813 548188 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 1082.7915 1983.6246 3392.9004 933.9376 -38.3782 2788.0466 0.0000 239085.2368 0.0000 249228.1592 0.0000 249228.1592 249228.1592 0.0000 LINE MINIMIZER BRACKET: DX 0.000360733 0.000202869 DU -46.4003 14.6448 DUDX -256409 -310.545 144813 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 1083.3006 1984.1960 3394.7323 933.9549 -38.3787 2788.1192 0.0000 239082.3755 0.0000 249228.2998 0.0000 249228.2998 249228.2998 0.0000 LINE MINIMIZER BRACKET: DX 0.000360733 2.02869e-05 DU -46.4003 0.14057 DUDX -256409 -310.545 14170.4 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 1082.8405 1983.6802 3393.0752 933.9386 -38.3783 2788.0533 0.0000 239084.9500 0.0000 249228.1597 0.0000 249228.1597 249228.1597 0.0000 LINE MINIMIZER BRACKET: DX 0.000360733 2.02869e-06 DU -46.4003 0.000486204 DUDX -256409 -310.545 1137.32 LINE MINIMIZER REDUCING GRADIENT FROM 248389 TO 248.389 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 1090.6907 1999.0209 3425.8749 935.1351 -38.3532 2781.3493 0.0000 239012.3420 0.0000 249206.0597 0.0000 249206.0597 249206.0597 0.0000 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 1127.9197 2039.5976 3613.9856 948.6580 -38.3166 2784.5680 0.0000 238943.9907 0.0000 249420.4030 0.0000 249420.4030 249420.4030 0.0000 LINE MINIMIZER BRACKET: DX 0.000560966 0.000560966 DU -22.0999 214.343 DUDX -248389 170992 592842 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 1083.9891 1989.7472 3393.8274 933.1647 -38.3648 2782.9208 0.0000 239041.3428 0.0000 249186.6273 0.0000 249186.6273 249186.6273 0.0000 LINE MINIMIZER BRACKET: DX 0.000333005 0.000227961 DU -41.5324 19.4325 DUDX -248389 -382.617 170992 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 1084.4424 1990.4873 3395.8743 933.2702 -38.3637 2782.6916 0.0000 239038.4113 0.0000 249186.8134 0.0000 249186.8134 249186.8134 0.0000 LINE MINIMIZER BRACKET: DX 0.000333005 2.27961e-05 DU -41.5324 0.186112 DUDX -248389 -382.617 16720 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 1084.0323 1989.8194 3394.0205 933.1743 -38.3647 2782.8972 0.0000 239041.0486 0.0000 249186.6276 0.0000 249186.6276 249186.6276 0.0000 LINE MINIMIZER BRACKET: DX 0.000333005 2.27961e-06 DU -41.5324 0.000333365 DUDX -248389 -382.617 1327.17 LINE MINIMIZER REDUCING GRADIENT FROM 227106 TO 227.106 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 1082.4601 1995.9955 3441.8115 944.2250 -38.3476 2770.9277 0.0000 238973.8307 0.0000 249170.9030 0.0000 249170.9030 249170.9030 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 1109.4131 2026.6411 3645.3167 967.2611 -38.3190 2769.1359 0.0000 238910.6475 0.0000 249390.0964 0.0000 249390.0964 249390.0964 0.0000 LINE MINIMIZER BRACKET: DX 0.000594266 0.000594266 DU -15.7246 219.193 DUDX -227106 173594 561186 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 1079.6628 1990.3303 3401.4212 937.9436 -38.3564 2774.9218 0.0000 239002.5059 0.0000 249148.4292 0.0000 249148.4292 249148.4292 0.0000 LINE MINIMIZER BRACKET: DX 0.000336434 0.000257832 DU -38.1984 22.4739 DUDX -227106 314.377 173594 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 1079.6915 1989.9290 3398.3635 937.2916 -38.3574 2775.5803 0.0000 239006.3030 0.0000 249148.8016 0.0000 249148.8016 249148.8016 0.0000 LINE MINIMIZER BRACKET: DX 3.36434e-05 0.000257832 DU -0.372396 22.4739 DUDX -22457.6 314.377 173594 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 1079.6616 1990.2866 3401.0923 937.8766 -38.3565 2774.9863 0.0000 239002.8853 0.0000 249148.4322 0.0000 249148.4322 249148.4322 0.0000 LINE MINIMIZER BRACKET: DX 3.36434e-06 0.000257832 DU -0.00305267 22.4739 DUDX -1962 314.377 173594 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 1079.6626 1990.3246 3401.3786 937.9349 -38.3564 2774.9301 0.0000 239002.5549 0.0000 249148.4293 0.0000 249148.4293 249148.4293 0.0000 LINE MINIMIZER BRACKET: DX 4.32854e-07 0.000257832 DU -0.000114727 22.4739 DUDX 21.5146 314.377 173594 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 1079.6628 1990.3303 3401.4212 937.9436 -38.3564 2774.9218 0.0000 239002.5059 0.0000 249148.4292 0.0000 249148.4292 249148.4292 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 241194 TO 241.194 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 1076.1871 1998.9770 3630.6669 931.8187 -38.4084 2781.8168 0.0000 239005.9677 0.0000 249387.0257 0.0000 249387.0257 249387.0257 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000690959 DU 0 238.597 DUDX -241194 -241194 895042 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 1075.7959 1989.6339 3393.0340 933.2137 -38.3670 2775.5331 0.0000 239003.1375 0.0000 249131.9811 0.0000 249131.9811 249131.9811 0.0000 LINE MINIMIZER BRACKET: DX 0.000142074 0.000548884 DU -16.448 255.045 DUDX -241194 9311.78 895042 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 1076.1097 1989.6465 3392.5047 933.6049 -38.3659 2775.4531 0.0000 239003.0731 0.0000 249132.0261 0.0000 249132.0261 249132.0261 0.0000 LINE MINIMIZER BRACKET: DX 1.42074e-05 0.000548884 DU -0.0450001 255.045 DUDX -15573.4 9311.78 895042 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 1075.9111 1989.6371 3392.8012 933.3575 -38.3666 2775.5028 0.0000 239003.1133 0.0000 249131.9565 0.0000 249131.9565 249131.9565 0.0000 LINE MINIMIZER BRACKET: DX 8.90673e-06 5.3007e-06 DU -0.0696574 0.0246573 DUDX -15573.4 35.5375 9311.78 LINE MINIMIZER REDUCING GRADIENT FROM 75333.8 TO 75.3338 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 1293.2902 2054.9179 3810.3326 950.9158 -38.4502 2772.5114 0.0000 239018.6072 0.0000 249862.1248 0.0000 249862.1248 249862.1248 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00337222 DU 0 730.168 DUDX -75333.8 -75333.8 507232 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 1068.3908 1983.1087 3394.0486 930.5763 -38.3766 2772.9798 0.0000 239004.8217 0.0000 249115.5492 0.0000 249115.5492 249115.5492 0.0000 LINE MINIMIZER BRACKET: DX 0.000435214 0.002937 DU -16.4072 746.576 DUDX -75333.8 25.2015 507232 LINE MINIMIZER REDUCING GRADIENT FROM 94736.2 TO 94.7362 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 1161.3134 2007.1826 3644.8700 958.0727 -38.4677 2750.3256 0.0000 239021.1086 0.0000 249504.4050 0.0000 249504.4050 249504.4050 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00225432 DU 0 388.856 DUDX -94736.2 -94736.2 430479 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 1063.8140 1973.8757 3392.9248 931.4051 -38.3923 2766.0972 0.0000 239007.4076 0.0000 249097.1319 0.0000 249097.1319 249097.1319 0.0000 LINE MINIMIZER BRACKET: DX 0.000399593 0.00185473 DU -18.4173 407.273 DUDX -94736.2 2365.21 430479 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 1063.8633 1974.5381 3392.1036 931.2433 -38.3908 2766.7294 0.0000 239007.1437 0.0000 249097.2306 0.0000 249097.2306 249097.2306 0.0000 LINE MINIMIZER BRACKET: DX 3.99593e-05 0.00185473 DU -0.0987317 407.273 DUDX -7285.32 2365.21 430479 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 1063.8177 1974.0323 3392.7050 931.3639 -38.3920 2766.2506 0.0000 239007.3426 0.0000 249097.1201 0.0000 249097.1201 249097.1201 0.0000 LDB: ============= START OF LOAD BALANCING ============== 8.69647 LDB: ============== END OF LOAD BALANCING =============== 8.69651 LDB: =============== DONE WITH MIGRATION ================ 8.69664 LINE MINIMIZER BRACKET: DX 3.01876e-05 9.7717e-06 DU -0.110574 0.0118425 DUDX -7285.32 6.77385 2365.21 LINE MINIMIZER REDUCING GRADIENT FROM 116255 TO 116.255 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 0.0215372 s/step 0.249274 days/ns 89.3828 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 1161.8660 2042.6960 3791.7391 964.8163 -38.5868 2757.8396 0.0000 239035.4571 0.0000 249715.8273 0.0000 249715.8273 249715.8273 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00226443 DU 0 618.707 DUDX -116255 -116255 654093 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 1060.2507 1965.7314 3387.6080 930.6646 -38.4205 2760.8233 0.0000 239011.0456 0.0000 249077.7031 0.0000 249077.7031 249077.7031 0.0000 LINE MINIMIZER BRACKET: DX 0.000337949 0.00192648 DU -19.417 638.124 DUDX -116255 1460.47 654093 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 1060.3202 1966.2688 3387.0707 930.6436 -38.4176 2761.2996 0.0000 239010.6670 0.0000 249077.8523 0.0000 249077.8523 249077.8523 0.0000 LINE MINIMIZER BRACKET: DX 3.37949e-05 0.00192648 DU -0.149204 638.124 DUDX -10325.8 1460.47 654093 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 1060.2558 1965.7946 3387.5285 930.6609 -38.4201 2760.8817 0.0000 239010.9983 0.0000 249077.6998 0.0000 249077.6998 249077.6998 0.0000 LINE MINIMIZER BRACKET: DX 2.95947e-05 4.20024e-06 DU -0.152529 0.00332498 DUDX -10325.8 -4.08174 1460.47 LINE MINIMIZER REDUCING GRADIENT FROM 124059 TO 124.059 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 1141.2480 2010.3811 3630.6559 959.3168 -38.5740 2724.1752 0.0000 239035.0122 0.0000 249462.2153 0.0000 249462.2153 249462.2153 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00186555 DU 0 384.515 DUDX -124059 -124059 528795 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 1055.4205 1957.2889 3385.9255 931.6000 -38.4489 2749.5272 0.0000 239014.9642 0.0000 249056.2773 0.0000 249056.2773 249056.2773 0.0000 LINE MINIMIZER BRACKET: DX 0.000350479 0.00151507 DU -21.4225 405.938 DUDX -124059 1704.75 528795 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 1055.4879 1957.7885 3385.0688 931.4128 -38.4460 2750.5690 0.0000 239014.5570 0.0000 249056.4380 0.0000 249056.4380 249056.4380 0.0000 LINE MINIMIZER BRACKET: DX 3.50479e-05 0.00151507 DU -0.160741 405.938 DUDX -10836.7 1704.75 528795 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 1055.4242 1957.3520 3385.7962 931.5734 -38.4485 2749.6672 0.0000 239014.9090 0.0000 249056.2735 0.0000 249056.2735 249056.2735 0.0000 LINE MINIMIZER BRACKET: DX 3.02993e-05 4.74863e-06 DU -0.164564 0.0038231 DUDX -10836.7 6.0857 1704.75 LINE MINIMIZER REDUCING GRADIENT FROM 102535 TO 102.535 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 1131.1514 2008.7113 3626.3249 937.9315 -38.5912 2702.7329 0.0000 239039.4770 0.0000 249407.7379 0.0000 249407.7379 249407.7379 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00209275 DU 0 351.464 DUDX -102535 -102535 436674 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 1052.1586 1953.2939 3384.5714 928.3252 -38.4759 2737.1240 0.0000 239019.0067 0.0000 249036.0040 0.0000 249036.0040 249036.0040 0.0000 LINE MINIMIZER BRACKET: DX 0.000396667 0.00169608 DU -20.2695 371.734 DUDX -102535 330.804 436674 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 1052.1163 1953.4095 3383.7002 928.5558 -38.4732 2738.3010 0.0000 239018.5853 0.0000 249036.1949 0.0000 249036.1949 249036.1949 0.0000 LINE MINIMIZER BRACKET: DX 3.96667e-05 0.00169608 DU -0.190913 371.734 DUDX -9953.28 330.804 436674 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 1052.1507 1953.3026 3384.4743 928.3473 -38.4756 2737.2409 0.0000 239018.9643 0.0000 249036.0045 0.0000 249036.0045 249036.0045 0.0000 LINE MINIMIZER BRACKET: DX 3.96667e-06 0.00169608 DU -0.000516879 371.734 DUDX -697.557 330.804 436674 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 1052.1557 1953.2969 3384.5363 928.3331 -38.4758 2737.1659 0.0000 239018.9910 0.0000 249036.0032 0.0000 249036.0032 249036.0032 0.0000 LINE MINIMIZER BRACKET: DX 2.54381e-06 1.42286e-06 DU -0.00129024 0.000773359 DUDX -697.557 -38.0747 330.804 LINE MINIMIZER REDUCING GRADIENT FROM 114163 TO 114.163 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 1120.2192 1996.6775 3549.9304 932.6266 -38.4811 2696.3389 0.0000 239039.9407 0.0000 249297.2523 0.0000 249297.2523 249297.2523 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170098 DU 0 261.249 DUDX -114163 -114163 419948 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 1050.7709 1950.0636 3379.3444 925.4085 -38.4774 2725.3076 0.0000 239022.9261 0.0000 249015.3437 0.0000 249015.3437 249015.3437 0.0000 LINE MINIMIZER BRACKET: DX 0.000362629 0.00133835 DU -20.6595 281.909 DUDX -114163 222.182 419948 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 1050.5240 1950.0826 3378.8712 925.6068 -38.4773 2726.4160 0.0000 239022.5197 0.0000 249015.5430 0.0000 249015.5430 249015.5430 0.0000 LINE MINIMIZER BRACKET: DX 3.62629e-05 0.00133835 DU -0.19932 281.909 DUDX -11216 222.182 419948 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 1050.7424 1950.0624 3379.2872 925.4274 -38.4774 2725.4176 0.0000 239022.8858 0.0000 249015.3454 0.0000 249015.3454 249015.3454 0.0000 LINE MINIMIZER BRACKET: DX 3.62629e-06 0.00133835 DU -0.00174428 281.909 DUDX -921.611 222.182 419948 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 1050.7664 1950.0634 3379.3352 925.4115 -38.4774 2725.3249 0.0000 239022.9204 0.0000 249015.3443 0.0000 249015.3443 249015.3443 0.0000 LINE MINIMIZER BRACKET: DX 5.72886e-07 0.00133835 DU -0.000645928 281.909 DUDX 41.4852 222.182 419948 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 1050.7709 1950.0636 3379.3444 925.4085 -38.4774 2725.3076 0.0000 239022.9261 0.0000 249015.3437 0.0000 249015.3437 249015.3437 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 104573 TO 104.573 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 1086.4273 1969.9965 3498.1025 941.1190 -38.4679 2682.1053 0.0000 239039.3247 0.0000 249178.6074 0.0000 249178.6074 249178.6074 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166068 DU 0 163.264 DUDX -104573 -104573 299272 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 1046.4306 1944.3507 3376.6692 926.1834 -38.4759 2711.2854 0.0000 239026.6291 0.0000 248993.0726 0.0000 248993.0726 248993.0726 0.0000 LINE MINIMIZER BRACKET: DX 0.000427984 0.0012327 DU -22.2711 185.535 DUDX -104573 466.712 299272 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 1046.4436 1944.5832 3375.8836 926.0032 -38.4761 2712.5971 0.0000 239026.2426 0.0000 248993.2772 0.0000 248993.2772 248993.2772 0.0000 LINE MINIMIZER BRACKET: DX 4.27984e-05 0.0012327 DU -0.204617 185.535 DUDX -10028.2 466.712 299272 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 1046.4277 1944.3705 3376.5802 926.1644 -38.4759 2711.4157 0.0000 239026.5908 0.0000 248993.0734 0.0000 248993.0734 248993.0734 0.0000 LINE MINIMIZER BRACKET: DX 4.27984e-06 0.0012327 DU -0.000728178 185.535 DUDX -582.648 466.712 299272 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 1046.4295 1944.3579 3376.6363 926.1764 -38.4759 2711.3331 0.0000 239026.6148 0.0000 248993.0721 0.0000 248993.0721 248993.0721 0.0000 LINE MINIMIZER BRACKET: DX 2.71162e-06 1.56822e-06 DU -0.00123414 0.000505961 DUDX -582.648 82.2114 466.712 LINE MINIMIZER REDUCING GRADIENT FROM 125930 TO 125.93 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 1075.1918 1966.5614 3487.6503 933.8545 -38.4021 2670.1837 0.0000 239042.1539 0.0000 249137.1935 0.0000 249137.1935 249137.1935 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012836 DU 0 144.121 DUDX -125930 -125930 349184 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 1042.3747 1940.3983 3374.2209 925.1634 -38.4572 2697.8702 0.0000 239030.2006 0.0000 248971.7709 0.0000 248971.7709 248971.7709 0.0000 LINE MINIMIZER BRACKET: DX 0.000339291 0.000944312 DU -21.3012 165.423 DUDX -125930 336.228 349184 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 1042.4036 1940.4764 3373.4287 925.1661 -38.4591 2699.1326 0.0000 239029.8255 0.0000 248971.9738 0.0000 248971.9738 248971.9738 0.0000 LINE MINIMIZER BRACKET: DX 3.39291e-05 0.000944312 DU -0.202931 165.423 DUDX -12279.5 336.228 349184 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 1042.3739 1940.4029 3374.1314 925.1627 -38.4574 2697.9956 0.0000 239030.1627 0.0000 248971.7718 0.0000 248971.7718 248971.7718 0.0000 LINE MINIMIZER BRACKET: DX 3.39291e-06 0.000944312 DU -0.000843071 165.423 DUDX -925.186 336.228 349184 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 1042.3744 1940.3995 3374.1950 925.1632 -38.4572 2697.9062 0.0000 239030.1899 0.0000 248971.7709 0.0000 248971.7709 248971.7709 0.0000 LINE MINIMIZER BRACKET: DX 9.75522e-07 0.000944312 DU -3.90415e-05 165.423 DUDX -26.4482 336.228 349184 LINE MINIMIZER REDUCING GRADIENT FROM 105619 TO 105.619 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 1074.3849 1960.8936 3482.3987 926.2092 -38.4729 2657.4160 0.0000 239042.6331 0.0000 249105.4628 0.0000 249105.4628 249105.4628 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014258 DU 0 133.692 DUDX -105619 -105619 291999 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 1039.8458 1937.9091 3372.1688 922.3947 -38.4623 2685.0589 0.0000 239032.9741 0.0000 248951.8891 0.0000 248951.8891 248951.8891 0.0000 LINE MINIMIZER BRACKET: DX 0.000377639 0.00104816 DU -19.8819 153.574 DUDX -105619 295.03 291999 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 1039.7421 1937.9014 3371.3695 922.5727 -38.4618 2686.2746 0.0000 239032.6792 0.0000 248952.0778 0.0000 248952.0778 248952.0778 0.0000 LINE MINIMIZER BRACKET: DX 3.77639e-05 0.00104816 DU -0.188749 153.574 DUDX -10285.8 295.03 291999 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 1039.8318 1937.9058 3372.0788 922.4115 -38.4622 2685.1798 0.0000 239032.9443 0.0000 248951.8898 0.0000 248951.8898 248951.8898 0.0000 LINE MINIMIZER BRACKET: DX 3.77639e-06 0.00104816 DU -0.000756521 153.574 DUDX -762.922 295.03 291999 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 1039.8415 1937.9081 3372.1417 922.3997 -38.4622 2685.0949 0.0000 239032.9659 0.0000 248951.8896 0.0000 248951.8896 248951.8896 0.0000 LINE MINIMIZER BRACKET: DX 1.12459e-06 0.00104816 DU -0.000500322 153.574 DUDX -20.0181 295.03 291999 LINE MINIMIZER REDUCING GRADIENT FROM 118141 TO 118.141 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 1070.6202 1950.8295 3448.2754 927.6837 -38.4605 2633.7801 0.0000 239041.4890 0.0000 249034.2173 0.0000 249034.2173 249034.2173 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120932 DU 0 82.3277 DUDX -118141 -118141 254203 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 1038.7357 1934.6663 3370.9307 921.5785 -38.4631 2666.6304 0.0000 239035.1277 0.0000 248929.2061 0.0000 248929.2061 248929.2061 0.0000 LINE MINIMIZER BRACKET: DX 0.000383608 0.00082571 DU -22.6834 105.011 DUDX -118141 -55.1004 254203 LINE MINIMIZER REDUCING GRADIENT FROM 126987 TO 126.987 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 1062.4312 1949.1828 3435.8057 927.6210 -38.4558 2628.0029 0.0000 239041.0598 0.0000 249005.6477 0.0000 249005.6477 249005.6477 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108526 DU 0 76.4416 DUDX -126987 -126987 266952 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 1037.3460 1932.4556 3365.8897 921.1907 -38.4621 2652.1826 0.0000 239036.4911 0.0000 248907.0937 0.0000 248907.0937 248907.0937 0.0000 LINE MINIMIZER BRACKET: DX 0.000349033 0.00073623 DU -22.1124 98.554 DUDX -126987 252.637 266952 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 1037.1013 1932.3832 3365.2818 921.1297 -38.4623 2653.5413 0.0000 239036.3314 0.0000 248907.3064 0.0000 248907.3064 248907.3064 0.0000 LINE MINIMIZER BRACKET: DX 3.49033e-05 0.00073623 DU -0.212712 98.554 DUDX -12459.6 252.637 266952 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 1037.3177 1932.4455 3365.8178 921.1836 -38.4621 2652.3176 0.0000 239036.4741 0.0000 248907.0942 0.0000 248907.0942 248907.0942 0.0000 LINE MINIMIZER BRACKET: DX 3.49033e-06 0.00073623 DU -0.000482957 98.554 DUDX -1018.38 252.637 266952 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 1037.3368 1932.4523 3365.8662 921.1883 -38.4621 2652.2262 0.0000 239036.4860 0.0000 248907.0937 0.0000 248907.0937 248907.0937 0.0000 LINE MINIMIZER BRACKET: DX 1.12758e-06 0.00073623 DU -3.90026e-05 98.554 DUDX -157.972 252.637 266952 LINE MINIMIZER REDUCING GRADIENT FROM 128517 TO 128.517 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 1050.2852 1938.9902 3437.4126 927.7326 -38.4168 2621.7247 0.0000 239039.1120 0.0000 248976.8406 0.0000 248976.8406 248976.8406 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104883 DU 0 69.7469 DUDX -128517 -128517 261469 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 1033.1384 1928.0235 3364.1604 921.0112 -38.4488 2640.1672 0.0000 239036.7963 0.0000 248884.8482 0.0000 248884.8482 248884.8482 0.0000 LINE MINIMIZER BRACKET: DX 0.000345593 0.000703238 DU -22.2455 91.9924 DUDX -128517 -71.9722 261469 LINE MINIMIZER REDUCING GRADIENT FROM 125406 TO 125.406 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 1033.8282 1928.6232 3418.5716 927.5276 -38.4092 2612.6308 0.0000 239035.0949 0.0000 248917.8671 0.0000 248917.8671 248917.8671 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100733 DU 0 33.0189 DUDX -125406 -125406 190058 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 1025.0835 1922.0496 3366.4079 921.7319 -38.4347 2627.4821 0.0000 239035.5701 0.0000 248859.8903 0.0000 248859.8903 248859.8903 0.0000 LINE MINIMIZER BRACKET: DX 0.000399299 0.000608035 DU -24.9579 57.9768 DUDX -125406 280.36 190058 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 1025.3967 1922.2799 3365.0337 921.5495 -38.4362 2628.6456 0.0000 239035.6606 0.0000 248860.1297 0.0000 248860.1297 248860.1297 0.0000 LINE MINIMIZER BRACKET: DX 3.99299e-05 0.000608035 DU -0.239381 57.9768 DUDX -12255.6 280.36 190058 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 1025.1099 1922.0690 3366.2591 921.7126 -38.4349 2627.5974 0.0000 239035.5785 0.0000 248859.8915 0.0000 248859.8915 248859.8915 0.0000 LINE MINIMIZER BRACKET: DX 3.99299e-06 0.000608035 DU -0.00115819 57.9768 DUDX -972.859 280.36 190058 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 1025.0899 1922.0543 3366.3711 921.7271 -38.4348 2627.5104 0.0000 239035.5721 0.0000 248859.8902 0.0000 248859.8902 248859.8902 0.0000 LINE MINIMIZER BRACKET: DX 3.01171e-06 9.81279e-07 DU -0.0013523 0.000194112 DUDX -972.859 -27.6088 280.36 LINE MINIMIZER REDUCING GRADIENT FROM 128580 TO 128.58 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 1023.8137 1932.6247 3397.7549 926.6498 -38.4075 2610.6457 0.0000 239031.0608 0.0000 248884.1421 0.0000 248884.1421 248884.1421 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000879036 DU 0 24.2519 DUDX -128580 -128580 183249 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 1017.3878 1921.8610 3361.4865 921.9976 -38.4252 2619.1170 0.0000 239033.2333 0.0000 248836.6581 0.0000 248836.6581 248836.6581 0.0000 LINE MINIMIZER BRACKET: DX 0.000361872 0.000517164 DU -23.2321 47.484 DUDX -128580 142.861 183249 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 1017.7065 1921.5942 3360.8495 921.8597 -38.4263 2619.8649 0.0000 239033.4362 0.0000 248836.8847 0.0000 248836.8847 248836.8847 0.0000 LINE MINIMIZER BRACKET: DX 3.61872e-05 0.000517164 DU -0.226624 47.484 DUDX -12717.4 142.861 183249 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 1017.4152 1921.8315 3361.4116 921.9827 -38.4253 2619.1909 0.0000 239033.2530 0.0000 248836.6596 0.0000 248836.6596 248836.6596 0.0000 LINE MINIMIZER BRACKET: DX 3.61872e-06 0.000517164 DU -0.00146439 47.484 DUDX -1142.96 142.861 183249 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 1017.3914 1921.8571 3361.4766 921.9956 -38.4252 2619.1267 0.0000 239033.2352 0.0000 248836.6573 0.0000 248836.6573 248836.6573 0.0000 LINE MINIMIZER BRACKET: DX 3.14662e-06 4.72094e-07 DU -0.00222519 0.000760801 DUDX -1142.96 -24.8772 142.861 LINE MINIMIZER REDUCING GRADIENT FROM 117094 TO 117.094 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 1016.7728 1929.4833 3391.4956 925.9259 -38.3818 2600.5414 0.0000 239024.3111 0.0000 248850.1483 0.0000 248850.1483 248850.1483 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000863046 DU 0 13.491 DUDX -117094 -117094 147441 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 1010.4982 1921.5872 3359.8026 922.2978 -38.4076 2609.7999 0.0000 239028.8737 0.0000 248814.4518 0.0000 248814.4518 248814.4518 0.0000 LINE MINIMIZER BRACKET: DX 0.0003807 0.000482346 DU -22.2056 35.6966 DUDX -117094 273.695 147441 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 1010.7177 1921.3562 3358.9016 922.1657 -38.4095 2610.6524 0.0000 239029.2795 0.0000 248814.6636 0.0000 248814.6636 248814.6636 0.0000 LINE MINIMIZER BRACKET: DX 3.807e-05 0.000482346 DU -0.21182 35.6966 DUDX -11417.5 273.695 147441 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 1010.5155 1921.5615 3359.7019 922.2835 -38.4078 2609.8844 0.0000 239028.9142 0.0000 248814.4531 0.0000 248814.4531 248814.4531 0.0000 LINE MINIMIZER BRACKET: DX 3.807e-06 0.000482346 DU -0.00139346 35.6966 DUDX -894.936 273.695 147441 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 1010.5018 1921.5817 3359.7809 922.2947 -38.4077 2609.8180 0.0000 239028.8821 0.0000 248814.4514 0.0000 248814.4514 248814.4514 0.0000 LINE MINIMIZER BRACKET: DX 2.99262e-06 8.14386e-07 DU -0.00173741 0.000343958 DUDX -894.936 23.7102 273.695 LINE MINIMIZER REDUCING GRADIENT FROM 126575 TO 126.575 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 1006.6887 1917.9472 3377.7188 922.1805 -38.3966 2598.4156 0.0000 239018.0389 0.0000 248802.5931 0.0000 248802.5931 248802.5931 0.0000 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 1030.3363 1934.5440 3492.0275 930.4142 -38.3742 2594.9532 0.0000 239010.4097 0.0000 248954.3107 0.0000 248954.3107 248954.3107 0.0000 LINE MINIMIZER BRACKET: DX 0.000748553 0.000748553 DU -11.8583 151.718 DUDX -126575 94272.5 310056 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 1004.9995 1917.0340 3357.9937 921.1881 -38.4028 2602.3264 0.0000 239022.2952 0.0000 248787.4340 0.0000 248787.4340 248787.4340 0.0000 LINE MINIMIZER BRACKET: DX 0.000428122 0.000320431 DU -27.0174 15.1591 DUDX -126575 210.038 94272.5 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 1005.1514 1917.1920 3356.7155 921.1728 -38.4035 2602.9589 0.0000 239022.9084 0.0000 248787.6955 0.0000 248787.6955 248787.6955 0.0000 LINE MINIMIZER BRACKET: DX 4.28122e-05 0.000320431 DU -0.261455 15.1591 DUDX -12416.4 210.038 94272.5 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 1005.0107 1917.0468 3357.8514 921.1853 -38.4029 2602.3884 0.0000 239022.3566 0.0000 248787.4363 0.0000 248787.4363 248787.4363 0.0000 LINE MINIMIZER BRACKET: DX 4.28122e-06 0.000320431 DU -0.00230922 15.1591 DUDX -1051.9 210.038 94272.5 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 1005.0010 1917.0357 3357.9735 921.1877 -38.4028 2602.3351 0.0000 239022.3039 0.0000 248787.4341 0.0000 248787.4341 248787.4341 0.0000 LINE MINIMIZER BRACKET: DX 5.99941e-07 0.000320431 DU -4.81952e-05 15.1591 DUDX 33.2095 210.038 94272.5 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 1004.9995 1917.0340 3357.9937 921.1881 -38.4028 2602.3264 0.0000 239022.2952 0.0000 248787.4340 0.0000 248787.4340 248787.4340 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 205775 TO 205.775 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 993.4669 1909.3322 3365.3310 924.3241 -38.3574 2584.5715 0.0000 239009.2105 0.0000 248747.8787 0.0000 248747.8787 248747.8787 0.0000 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 1001.7239 1920.9649 3440.4022 933.6474 -38.3005 2574.2038 0.0000 238999.3077 0.0000 248831.9493 0.0000 248831.9493 248831.9493 0.0000 LINE MINIMIZER BRACKET: DX 0.000493248 0.000493248 DU -39.5553 84.0706 DUDX -205775 45451.6 294733 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 994.1114 1909.2988 3358.9339 923.2956 -38.3665 2587.2351 0.0000 239011.3435 0.0000 248745.8518 0.0000 248745.8518 248745.8518 0.0000 LINE MINIMIZER BRACKET: DX 0.000404033 8.92153e-05 DU -41.5823 2.02699 DUDX -205775 27.3606 45451.6 LINE MINIMIZER REDUCING GRADIENT FROM 219076 TO 219.076 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 985.7995 1905.8732 3369.0801 926.0701 -38.3277 2571.7183 0.0000 238997.6799 0.0000 248717.8933 0.0000 248717.8933 248717.8933 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 1003.6313 1924.0928 3464.8198 936.5466 -38.2789 2563.5556 0.0000 238987.3653 0.0000 248841.7325 0.0000 248841.7325 248841.7325 0.0000 LINE MINIMIZER BRACKET: DX 0.000469985 0.000469985 DU -27.9584 123.839 DUDX -219076 101088 426538 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: 470 985.6491 1904.6246 3356.7158 924.3657 -38.3410 2575.8107 0.0000 239001.6213 0.0000 248710.4462 0.0000 248710.4462 248710.4462 0.0000 LINE MINIMIZER BRACKET: DX 0.000322049 0.000147936 DU -35.4056 7.44713 DUDX -219076 -304.772 101088 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 985.5488 1904.6532 3357.5715 924.5018 -38.3397 2575.3687 0.0000 239001.2114 0.0000 248710.5155 0.0000 248710.5155 248710.5155 0.0000 LINE MINIMIZER BRACKET: DX 0.000322049 1.47936e-05 DU -35.4056 0.0693583 DUDX -219076 -304.772 9810.63 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 985.6379 1904.6265 3356.7976 924.3790 -38.3409 2575.7661 0.0000 239001.5805 0.0000 248710.4468 0.0000 248710.4468 248710.4468 0.0000 LINE MINIMIZER BRACKET: DX 0.000322049 1.47936e-06 DU -35.4056 0.000571203 DUDX -219076 -304.772 706.538 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 985.6466 1904.6250 3356.7338 924.3687 -38.3410 2575.8008 0.0000 239001.6115 0.0000 248710.4454 0.0000 248710.4454 248710.4454 0.0000 LINE MINIMIZER BRACKET: DX 3.26295e-07 1.15306e-06 DU -0.000777677 0.00134888 DUDX -304.772 -81.7227 706.538 LINE MINIMIZER REDUCING GRADIENT FROM 157231 TO 157.231 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 989.7671 1907.0057 3383.3430 929.3359 -38.2483 2554.5132 0.0000 238986.9322 0.0000 248712.6488 0.0000 248712.6488 248712.6488 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000664437 DU 0 2.20342 DUDX -157231 -157231 165059 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 982.6305 1902.6469 3354.0728 925.3833 -38.2970 2564.3474 0.0000 238993.9767 0.0000 248684.7605 0.0000 248684.7605 248684.7605 0.0000 LINE MINIMIZER BRACKET: DX 0.000325356 0.000339081 DU -25.6849 27.8883 DUDX -157231 -316.331 165059 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 982.8706 1902.7876 3355.5200 925.6451 -38.2923 2563.2676 0.0000 238993.2313 0.0000 248685.0298 0.0000 248685.0298 248685.0298 0.0000 LINE MINIMIZER BRACKET: DX 0.000325356 3.39081e-05 DU -25.6849 0.269277 DUDX -157231 -316.331 16148.4 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 982.6498 1902.6580 3354.2028 925.4081 -38.2965 2564.2385 0.0000 238993.9018 0.0000 248684.7624 0.0000 248684.7624 248684.7624 0.0000 LINE MINIMIZER BRACKET: DX 0.000325356 3.39081e-06 DU -25.6849 0.00184983 DUDX -157231 -316.331 1329.29 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 982.6340 1902.6489 3354.0964 925.3878 -38.2969 2564.3274 0.0000 238993.9633 0.0000 248684.7608 0.0000 248684.7608 248684.7608 0.0000 LINE MINIMIZER BRACKET: DX 0.000325356 6.2226e-07 DU -25.6849 0.000265686 DUDX -157231 -316.331 -14.3502 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 982.6305 1902.6469 3354.0728 925.3833 -38.2970 2564.3474 0.0000 238993.9767 0.0000 248684.7605 0.0000 248684.7605 248684.7605 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 124415 TO 124.415 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: 480 992.8873 1902.7680 3388.9930 927.8516 -38.2155 2540.9058 0.0000 238977.5959 0.0000 248692.7860 0.0000 248692.7860 248692.7860 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000840155 DU 0 8.02542 DUDX -124415 -124415 143026 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 981.9934 1899.2258 3354.1756 925.1069 -38.2606 2552.3788 0.0000 238985.9135 0.0000 248660.5334 0.0000 248660.5334 248660.5334 0.0000 LINE MINIMIZER BRACKET: DX 0.000390125 0.000450031 DU -24.2271 32.2526 DUDX -124415 143.209 143026 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 981.6356 1899.2967 3352.9036 925.0236 -38.2644 2553.4909 0.0000 238986.6847 0.0000 248660.7707 0.0000 248660.7707 248660.7707 0.0000 LINE MINIMIZER BRACKET: DX 3.90125e-05 0.000450031 DU -0.237354 32.2526 DUDX -12290.6 143.209 143026 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 981.9534 1899.2302 3354.0358 925.0974 -38.2610 2552.4891 0.0000 238985.9899 0.0000 248660.5349 0.0000 248660.5349 248660.5349 0.0000 LINE MINIMIZER BRACKET: DX 3.90125e-06 0.000450031 DU -0.00154618 32.2526 DUDX -1099.86 143.209 143026 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 981.9881 1899.2264 3354.1569 925.1056 -38.2607 2552.3934 0.0000 238985.9239 0.0000 248660.5336 0.0000 248660.5336 248660.5336 0.0000 LINE MINIMIZER BRACKET: DX 5.17753e-07 0.000450031 DU -0.000187069 32.2526 DUDX -21.7613 143.209 143026 LINE MINIMIZER REDUCING GRADIENT FROM 142362 TO 142.362 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 993.4405 1894.8911 3379.5860 923.8389 -38.1571 2526.9916 0.0000 238970.3942 0.0000 248650.9853 0.0000 248650.9853 248650.9853 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 1041.4161 1917.2711 3504.8098 931.4789 -38.0429 2509.7510 0.0000 238958.5771 0.0000 248825.2612 0.0000 248825.2612 248825.2612 0.0000 LINE MINIMIZER BRACKET: DX 0.000728715 0.000728715 DU -9.54831 174.276 DUDX -142362 114840 361296 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 983.7863 1893.5472 3355.3932 923.2917 -38.2049 2537.3703 0.0000 238976.9052 0.0000 248632.0889 0.0000 248632.0889 248632.0889 0.0000 LINE MINIMIZER BRACKET: DX 0.000401672 0.000327043 DU -28.4447 18.8964 DUDX -142362 402.32 114840 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 983.1064 1893.7518 3353.8450 923.3493 -38.2106 2538.7592 0.0000 238977.7571 0.0000 248632.3582 0.0000 248632.3582 248632.3582 0.0000 LINE MINIMIZER BRACKET: DX 4.01672e-05 0.000327043 DU -0.269333 18.8964 DUDX -13778.6 402.32 114840 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 983.7133 1893.5640 3355.2242 923.2962 -38.2055 2537.5081 0.0000 238976.9904 0.0000 248632.0908 0.0000 248632.0908 248632.0908 0.0000 LINE MINIMIZER BRACKET: DX 4.01672e-06 0.000327043 DU -0.00188544 18.8964 DUDX -1014.65 402.32 114840 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: 490 983.7693 1893.5510 3355.3539 923.2927 -38.2051 2537.4021 0.0000 238976.9252 0.0000 248632.0892 0.0000 248632.0892 248632.0892 0.0000 LINE MINIMIZER BRACKET: DX 9.26911e-07 0.000327043 DU -0.000331163 18.8964 DUDX 75.3588 402.32 114840 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 983.7863 1893.5472 3355.3932 923.2917 -38.2049 2537.3703 0.0000 238976.9052 0.0000 248632.0889 0.0000 248632.0889 248632.0889 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 157531 TO 157.531 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 995.6033 1887.9888 3379.3310 925.9371 -38.1307 2516.3033 0.0000 238964.5010 0.0000 248631.5338 0.0000 248631.5338 248631.5338 0.0000 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 1040.8945 1909.7984 3521.0244 938.6186 -38.0463 2503.8897 0.0000 238955.8727 0.0000 248832.0520 0.0000 248832.0520 248832.0520 0.0000 LINE MINIMIZER BRACKET: DX 0.000660215 0.000660215 DU -0.555111 200.518 DUDX -157531 153858 450515 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 985.5919 1887.3441 3352.1157 923.3320 -38.1689 2525.6964 0.0000 238970.1947 0.0000 248606.1058 0.0000 248606.1058 248606.1058 0.0000 LINE MINIMIZER BRACKET: DX 0.000331902 0.000328313 DU -25.9831 25.428 DUDX -157531 523.811 153858 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 985.0355 1887.6544 3351.0340 923.2096 -38.1727 2526.7650 0.0000 238970.8223 0.0000 248606.3482 0.0000 248606.3482 248606.3482 0.0000 LINE MINIMIZER BRACKET: DX 3.31902e-05 0.000328313 DU -0.242459 25.428 DUDX -15153.3 523.811 153858 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 985.5325 1887.3720 3351.9936 923.3186 -38.1693 2525.8022 0.0000 238970.2566 0.0000 248606.1062 0.0000 248606.1062 248606.1062 0.0000 LINE MINIMIZER BRACKET: DX 3.31902e-06 0.000328313 DU -0.000445755 25.428 DUDX -1042.43 523.811 153858 LINE MINIMIZER REDUCING GRADIENT FROM 144514 TO 144.514 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 992.8296 1879.3294 3384.6000 932.6656 -38.0512 2497.4841 0.0000 238960.7115 0.0000 248609.5691 0.0000 248609.5691 248609.5691 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000739252 DU 0 3.46283 DUDX -144514 -144514 153881 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 984.1914 1879.6576 3352.0525 926.3985 -38.1136 2510.8946 0.0000 238965.1430 0.0000 248580.2240 0.0000 248580.2240 248580.2240 0.0000 LINE MINIMIZER BRACKET: DX 0.000358021 0.000381231 DU -25.8822 29.345 DUDX -144514 -6.5956 153881 LINE MINIMIZER REDUCING GRADIENT FROM 133460 TO 133.46 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 993.1217 1876.1207 3381.7609 928.1979 -38.0163 2485.2540 0.0000 238957.6171 0.0000 248584.0559 0.0000 248584.0559 248584.0559 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000807535 DU 0 3.83183 DUDX -133460 -133460 143965 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 0.0213052 s/step 0.246589 days/ns 89.3828 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 983.0381 1873.8674 3351.1296 925.8860 -38.0681 2497.2499 0.0000 238961.0031 0.0000 248554.1060 0.0000 248554.1060 248554.1060 0.0000 LINE MINIMIZER BRACKET: DX 0.000389905 0.00041763 DU -26.118 29.9499 DUDX -133460 -270.516 143965 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 983.5177 1873.6993 3352.7132 925.9835 -38.0631 2495.9280 0.0000 238960.6157 0.0000 248554.3944 0.0000 248554.3944 248554.3944 0.0000 LINE MINIMIZER BRACKET: DX 0.000389905 4.1763e-05 DU -26.118 0.288374 DUDX -133460 -270.516 14081.4 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 983.0808 1873.8467 3351.2732 925.8944 -38.0676 2497.1165 0.0000 238960.9642 0.0000 248554.1081 0.0000 248554.1081 248554.1081 0.0000 LINE MINIMIZER BRACKET: DX 0.000389905 4.1763e-06 DU -26.118 0.00213222 DUDX -133460 -270.516 1163.95 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 983.0454 1873.8638 3351.1542 925.8874 -38.0680 2497.2267 0.0000 238960.9965 0.0000 248554.1061 0.0000 248554.1061 248554.1061 0.0000 LINE MINIMIZER BRACKET: DX 0.000389905 7.23211e-07 DU -26.118 5.95211e-05 DUDX -133460 -270.516 -22.1221 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 983.0381 1873.8674 3351.1296 925.8860 -38.0681 2497.2499 0.0000 238961.0031 0.0000 248554.1060 0.0000 248554.1060 248554.1060 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 125636 TO 125.636 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 983.7014 1877.1331 3395.2245 927.2746 -37.9074 2471.8220 0.0000 238949.3110 0.0000 248566.5592 0.0000 248566.5592 248566.5592 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000860571 DU 0 12.4532 DUDX -125636 -125636 155095 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 977.4645 1871.1326 3354.5079 924.9393 -37.9976 2484.5148 0.0000 238955.2536 0.0000 248529.8150 0.0000 248529.8150 248529.8150 0.0000 LINE MINIMIZER BRACKET: DX 0.000385844 0.000474727 DU -24.291 36.7441 DUDX -125636 -157.576 155095 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 977.4365 1871.2673 3356.7613 924.9984 -37.9888 2483.0972 0.0000 238954.6031 0.0000 248530.1751 0.0000 248530.1751 248530.1751 0.0000 LINE MINIMIZER BRACKET: DX 0.000385844 4.74727e-05 DU -24.291 0.360043 DUDX -125636 -157.576 15329 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 977.4552 1871.1415 3354.7151 924.9434 -37.9967 2484.3715 0.0000 238955.1874 0.0000 248529.8174 0.0000 248529.8174 248529.8174 0.0000 LINE MINIMIZER BRACKET: DX 0.000385844 4.74727e-06 DU -24.291 0.00233017 DUDX -125636 -157.576 1390.64 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 977.4633 1871.1337 3354.5329 924.9397 -37.9975 2484.4973 0.0000 238955.2455 0.0000 248529.8149 0.0000 248529.8149 248529.8149 0.0000 LINE MINIMIZER BRACKET: DX 5.76829e-07 4.17044e-06 DU -8.12695e-05 0.00241144 DUDX -157.576 30.5444 1390.64 LINE MINIMIZER REDUCING GRADIENT FROM 119450 TO 119.45 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: 510 982.4202 1882.4709 3396.6211 924.7719 -37.8941 2473.4755 0.0000 238931.8560 0.0000 248553.7215 0.0000 248553.7215 248553.7215 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000875932 DU 0 23.9066 DUDX -119450 -119450 173393 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 973.6495 1871.7229 3353.9023 923.2568 -37.9568 2478.7519 0.0000 238945.2486 0.0000 248508.5752 0.0000 248508.5752 248508.5752 0.0000 LINE MINIMIZER BRACKET: DX 0.000356509 0.000519423 DU -21.2397 45.1463 DUDX -119450 210.986 173393 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 973.6707 1871.4157 3352.8619 923.3251 -37.9610 2479.2493 0.0000 238946.2199 0.0000 248508.7815 0.0000 248508.7815 248508.7815 0.0000 LINE MINIMIZER BRACKET: DX 3.56509e-05 0.000519423 DU -0.206282 45.1463 DUDX -11728.3 210.986 173393 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 973.6481 1871.6897 3353.7873 923.2626 -37.9573 2478.8009 0.0000 238945.3459 0.0000 248508.5771 0.0000 248508.5771 248508.5771 0.0000 LINE MINIMIZER BRACKET: DX 3.56509e-06 0.000519423 DU -0.00190506 45.1463 DUDX -982.607 210.986 173393 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 973.6493 1871.7182 3353.8859 923.2576 -37.9569 2478.7588 0.0000 238945.2634 0.0000 248508.5763 0.0000 248508.5763 248508.5763 0.0000 LINE MINIMIZER BRACKET: DX 5.04581e-07 0.000519423 DU -0.00102695 45.1463 DUDX 42.0521 210.986 173393 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 973.6495 1871.7229 3353.9023 923.2568 -37.9568 2478.7519 0.0000 238945.2486 0.0000 248508.5752 0.0000 248508.5752 248508.5752 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 118705 TO 118.705 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 981.8386 1883.9818 3403.7415 928.3682 -37.7905 2465.9950 0.0000 238902.9900 0.0000 248529.1247 0.0000 248529.1247 248529.1247 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000837801 DU 0 20.5495 DUDX -118705 -118705 165084 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 971.9553 1873.1170 3357.4449 923.8891 -37.8892 2472.3638 0.0000 238927.2996 0.0000 248488.1804 0.0000 248488.1804 248488.1804 0.0000 LINE MINIMIZER BRACKET: DX 0.000347166 0.000490635 DU -20.3948 40.9443 DUDX -118705 809.641 165084 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 971.8005 1872.7436 3355.9798 923.7304 -37.8961 2472.9327 0.0000 238929.0676 0.0000 248488.3584 0.0000 248488.3584 248488.3584 0.0000 LINE MINIMIZER BRACKET: DX 3.47166e-05 0.000490635 DU -0.177966 40.9443 DUDX -11030.8 809.641 165084 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 971.9366 1873.0773 3357.2874 923.8722 -37.8899 2472.4200 0.0000 238927.4766 0.0000 248488.1802 0.0000 248488.1802 248488.1802 0.0000 LINE MINIMIZER BRACKET: DX 3.12449e-05 3.47166e-06 DU -0.178233 0.000266571 DUDX -11030.8 -373.207 809.641 LINE MINIMIZER REDUCING GRADIENT FROM 123599 TO 123.599 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: 520 985.9276 1886.5287 3389.8298 926.0819 -37.7572 2468.5683 0.0000 238869.4489 0.0000 248488.6280 0.0000 248488.6280 248488.6280 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000768078 DU 0 0.447853 DUDX -123599 -123599 123343 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 974.7447 1876.5141 3359.7927 923.7615 -37.8251 2469.5199 0.0000 238898.1888 0.0000 248464.6966 0.0000 248464.6966 248464.6966 0.0000 LINE MINIMIZER BRACKET: DX 0.000382236 0.000385842 DU -23.4835 23.9314 DUDX -123599 370.273 123343 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 974.0949 1875.8803 3358.3061 923.6639 -37.8316 2469.7227 0.0000 238901.0810 0.0000 248464.9173 0.0000 248464.9173 248464.9173 0.0000 LINE MINIMIZER BRACKET: DX 3.82236e-05 0.000385842 DU -0.220658 23.9314 DUDX -11929.6 370.273 123343 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 974.6760 1876.4478 3359.6318 923.7507 -37.8257 2469.5393 0.0000 238898.4779 0.0000 248464.6978 0.0000 248464.6978 248464.6978 0.0000 LINE MINIMIZER BRACKET: DX 3.82236e-06 0.000385842 DU -0.00117961 23.9314 DUDX -858.691 370.273 123343 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 974.7259 1876.4959 3359.7485 923.7586 -37.8252 2469.5252 0.0000 238898.2677 0.0000 248464.6966 0.0000 248464.6966 248464.6966 0.0000 LINE MINIMIZER BRACKET: DX 2.77997e-06 1.04239e-06 DU -0.00123403 5.44166e-05 DUDX -858.691 35.1424 370.273 LINE MINIMIZER REDUCING GRADIENT FROM 132169 TO 132.169 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 996.9323 1884.8040 3382.3788 928.8416 -37.7072 2467.2486 0.0000 238830.6120 0.0000 248453.1100 0.0000 248453.1100 248453.1100 0.0000 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 1054.0067 1916.7778 3486.8559 941.7921 -37.5806 2471.8494 0.0000 238765.9454 0.0000 248599.6467 0.0000 248599.6467 248599.6467 0.0000 LINE MINIMIZER BRACKET: DX 0.000683492 0.000683492 DU -11.5866 146.537 DUDX -132169 98483.2 330543 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 983.3087 1878.3760 3362.6366 925.7089 -37.7586 2467.3889 0.0000 238859.1095 0.0000 248438.7699 0.0000 248438.7699 248438.7699 0.0000 LINE MINIMIZER BRACKET: DX 0.000391932 0.000291559 DU -25.9266 14.34 DUDX -132169 -67.4227 98483.2 LINE MINIMIZER REDUCING GRADIENT FROM 121548 TO 121.548 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 1007.0502 1885.8083 3387.7864 925.5102 -37.6858 2473.0208 0.0000 238789.0632 0.0000 248430.5532 0.0000 248430.5532 248430.5532 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 1059.7067 1914.2867 3502.3403 934.1828 -37.6046 2485.4660 0.0000 238721.7967 0.0000 248580.1746 0.0000 248580.1746 248580.1746 0.0000 LINE MINIMIZER BRACKET: DX 0.000715455 0.000715455 DU -8.21671 149.621 DUDX -121548 98661.2 319882 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: 530 992.9487 1879.8854 3365.3777 924.4994 -37.7195 2469.6673 0.0000 238820.0931 0.0000 248414.7521 0.0000 248414.7521 248414.7521 0.0000 LINE MINIMIZER BRACKET: DX 0.000395027 0.000320428 DU -24.0179 15.8012 DUDX -121548 -15.5185 98661.2 LINE MINIMIZER REDUCING GRADIENT FROM 128488 TO 128.488 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 1005.7639 1885.2117 3379.0501 927.9919 -37.6276 2478.3430 0.0000 238753.6734 0.0000 248392.4064 0.0000 248392.4064 248392.4064 0.0000 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 1043.4053 1909.8513 3455.6704 937.9630 -37.5274 2493.0559 0.0000 238689.7930 0.0000 248492.2115 0.0000 248492.2115 248492.2115 0.0000 LINE MINIMIZER BRACKET: DX 0.000646986 0.000646986 DU -22.3457 99.8051 DUDX -128488 59628.6 249200 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 999.0727 1881.4419 3367.8876 926.1848 -37.6576 2474.9494 0.0000 238774.4291 0.0000 248386.3079 0.0000 248386.3079 248386.3079 0.0000 LINE MINIMIZER BRACKET: DX 0.000442142 0.000204843 DU -28.4442 6.0985 DUDX -128488 -65.2744 59628.6 LINE MINIMIZER REDUCING GRADIENT FROM 154851 TO 154.851 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 1005.1342 1884.3843 3379.5721 930.1446 -37.5800 2487.0913 0.0000 238714.1806 0.0000 248362.9272 0.0000 248362.9272 248362.9272 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 1030.1875 1902.7919 3451.3928 939.5588 -37.4951 2504.8242 0.0000 238656.1870 0.0000 248447.4471 0.0000 248447.4471 248447.4471 0.0000 LINE MINIMIZER BRACKET: DX 0.000501957 0.000501957 DU -23.3807 84.5199 DUDX -154851 61305.1 275144 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 1001.5040 1881.9816 3370.0480 928.4630 -37.6028 2483.0786 0.0000 238731.0715 0.0000 248358.5440 0.0000 248358.5440 248358.5440 0.0000 LINE MINIMIZER BRACKET: DX 0.000359338 0.000142618 DU -27.7639 4.3832 DUDX -154851 135.861 61305.1 LINE MINIMIZER REDUCING GRADIENT FROM 127002 TO 127.002 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 1004.1766 1883.5536 3384.9356 928.1899 -37.5184 2499.0616 0.0000 238677.3020 0.0000 248339.7009 0.0000 248339.7009 248339.7009 0.0000 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 1028.3308 1899.1893 3458.4948 933.4787 -37.4273 2519.6890 0.0000 238625.5331 0.0000 248427.2885 0.0000 248427.2885 248427.2885 0.0000 LINE MINIMIZER BRACKET: DX 0.000568907 0.000568907 DU -18.8431 87.5876 DUDX -127002 60604.8 247160 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 1000.9648 1881.5126 3373.6593 927.6676 -37.5464 2493.3926 0.0000 238694.4693 0.0000 248334.1198 0.0000 248334.1198 248334.1198 0.0000 LINE MINIMIZER BRACKET: DX 0.000384975 0.000183932 DU -24.4242 5.5811 DUDX -127002 61.2356 60604.8 LINE MINIMIZER REDUCING GRADIENT FROM 130190 TO 130.19 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 1005.5120 1882.2900 3386.4349 930.5733 -37.4852 2506.1418 0.0000 238643.3916 0.0000 248316.8583 0.0000 248316.8583 248316.8583 0.0000 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 1029.1997 1896.4428 3457.4806 938.7697 -37.4182 2523.3506 0.0000 238594.1692 0.0000 248401.9944 0.0000 248401.9944 248401.9944 0.0000 LINE MINIMIZER BRACKET: DX 0.000530848 0.000530848 DU -17.2615 85.1361 DUDX -130190 64588.4 255533 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 1001.8762 1880.5511 3375.6065 929.0166 -37.5062 2501.4146 0.0000 238660.1737 0.0000 248311.1324 0.0000 248311.1324 248311.1324 0.0000 LINE MINIMIZER BRACKET: DX 0.000354304 0.000176544 DU -22.9874 5.72592 DUDX -130190 202.421 64588.4 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 1001.4011 1880.3800 3374.2182 928.7749 -37.5104 2500.5248 0.0000 238663.5669 0.0000 248311.3555 0.0000 248311.3555 248311.3555 0.0000 LINE MINIMIZER BRACKET: DX 3.54304e-05 0.000176544 DU -0.223099 5.72592 DUDX -12769.6 202.421 64588.4 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 1001.8249 1880.5313 3375.4558 928.9914 -37.5067 2501.3247 0.0000 238660.5127 0.0000 248311.1341 0.0000 248311.1341 248311.1341 0.0000 LINE MINIMIZER BRACKET: DX 3.54304e-06 0.000176544 DU -0.00171521 5.72592 DUDX -1094.03 202.421 64588.4 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 1001.8686 1880.5481 3375.5841 929.0129 -37.5063 2501.4013 0.0000 238660.2241 0.0000 248311.1328 0.0000 248311.1328 248311.1328 0.0000 LINE MINIMIZER BRACKET: DX 5.22328e-07 0.000176544 DU -0.000358253 5.72592 DUDX 11.2985 202.421 64588.4 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 1001.8762 1880.5511 3375.6065 929.0166 -37.5062 2501.4146 0.0000 238660.1737 0.0000 248311.1324 0.0000 248311.1324 248311.1324 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 125012 TO 125.012 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 1007.0598 1883.7874 3382.0640 929.2424 -37.4715 2508.8759 0.0000 238610.7756 0.0000 248284.3337 0.0000 248284.3337 248284.3337 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 1027.0114 1899.3612 3431.9257 934.0439 -37.4303 2520.6790 0.0000 238563.1175 0.0000 248338.7085 0.0000 248338.7085 248338.7085 0.0000 LINE MINIMIZER BRACKET: DX 0.000539493 0.000539493 DU -26.7987 54.3748 DUDX -125012 25613 175926 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 1005.1420 1882.3667 3377.8848 928.8807 -37.4779 2507.3050 0.0000 238619.0560 0.0000 248283.1573 0.0000 248283.1573 248283.1573 0.0000 LINE MINIMIZER BRACKET: DX 0.000447724 9.17693e-05 DU -27.9751 1.17636 DUDX -125012 15.5539 25613 LINE MINIMIZER REDUCING GRADIENT FROM 146935 TO 146.935 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 1012.8300 1887.0288 3381.1899 930.5621 -37.4607 2512.6828 0.0000 238571.0882 0.0000 248257.9212 0.0000 248257.9212 248257.9212 0.0000 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 1036.3531 1903.8994 3429.4536 936.5254 -37.4374 2522.1319 0.0000 238524.8430 0.0000 248315.7690 0.0000 248315.7690 248315.7690 0.0000 LINE MINIMIZER BRACKET: DX 0.000453772 0.000453772 DU -25.2362 57.8479 DUDX -146935 35856.3 219100 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 1010.0897 1885.1537 3376.9865 929.8955 -37.4646 2511.3127 0.0000 238580.3547 0.0000 248256.3282 0.0000 248256.3282 248256.3282 0.0000 LINE MINIMIZER BRACKET: DX 0.000364833 8.89388e-05 DU -26.8291 1.59297 DUDX -146935 -39.3248 35856.3 LINE MINIMIZER REDUCING GRADIENT FROM 131808 TO 131.808 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 1017.4043 1889.7752 3389.1657 933.0928 -37.4447 2509.5783 0.0000 238534.2336 0.0000 248235.8053 0.0000 248235.8053 248235.8053 0.0000 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 1040.2337 1905.6718 3453.0907 941.0097 -37.4197 2511.9479 0.0000 238489.8019 0.0000 248304.3360 0.0000 248304.3360 248304.3360 0.0000 LINE MINIMIZER BRACKET: DX 0.000493496 0.000493496 DU -20.5229 68.5308 DUDX -131808 48661.4 229030 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 1013.9214 1887.4209 3380.7599 931.7665 -37.4506 2509.6473 0.0000 238546.5034 0.0000 248232.5688 0.0000 248232.5688 248232.5688 0.0000 LINE MINIMIZER BRACKET: DX 0.000360451 0.000133046 DU -23.7594 3.23651 DUDX -131808 -4.13839 48661.4 LINE MINIMIZER REDUCING GRADIENT FROM 122667 TO 122.667 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 1019.7891 1888.1300 3388.7613 934.9910 -37.4378 2508.3461 0.0000 238503.8468 0.0000 248206.4264 0.0000 248206.4264 248206.4264 0.0000 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 1041.2928 1899.0133 3434.8100 942.0254 -37.4196 2510.6328 0.0000 238462.7711 0.0000 248253.1258 0.0000 248253.1258 248253.1258 0.0000 LINE MINIMIZER BRACKET: DX 0.000508745 0.000508745 DU -26.1424 46.6994 DUDX -122667 20097.1 163559 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 1018.0231 1887.4173 3385.3372 934.3077 -37.4400 2508.3152 0.0000 238509.7477 0.0000 248205.7083 0.0000 248205.7083 248205.7083 0.0000 LINE MINIMIZER BRACKET: DX 0.000437229 7.15154e-05 DU -26.8605 0.718097 DUDX -122667 -32.8877 20097.1 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 144709 TO 144.709 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 1016.2131 1897.7130 3627.7999 950.4221 -37.5191 2508.6239 0.0000 238513.2654 0.0000 248476.5183 0.0000 248476.5183 248476.5183 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104137 DU 0 270.81 DUDX -144709 -144709 645313 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 1012.5820 1885.9805 3380.2310 933.5328 -37.4538 2507.6124 0.0000 238510.2798 0.0000 248192.7646 0.0000 248192.7646 248192.7646 0.0000 LINE MINIMIZER BRACKET: DX 0.000186155 0.000855218 DU -12.9436 283.754 DUDX -144709 5223.69 645313 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 1013.0265 1886.0605 3379.7408 933.5379 -37.4524 2507.6677 0.0000 238510.2252 0.0000 248192.8062 0.0000 248192.8062 248192.8062 0.0000 LINE MINIMIZER BRACKET: DX 1.86155e-05 0.000855218 DU -0.0416107 283.754 DUDX -9637.67 5223.69 645313 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 1012.7352 1886.0069 3380.0342 933.5327 -37.4533 2507.6314 0.0000 238510.2614 0.0000 248192.7484 0.0000 248192.7484 248192.7484 0.0000 LINE MINIMIZER BRACKET: DX 1.2097e-05 6.51842e-06 DU -0.0577893 0.0161785 DUDX -9637.67 23.8377 5223.69 LINE MINIMIZER REDUCING GRADIENT FROM 63115.9 TO 63.1159 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 1150.8414 1931.9701 3627.2291 955.1773 -37.5910 2501.6066 0.0000 238519.0149 0.0000 248648.2483 0.0000 248648.2483 248648.2483 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00293026 DU 0 455.5 DUDX -63115.9 -63115.9 371929 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 1006.2893 1881.7061 3379.5184 933.0027 -37.4730 2505.0650 0.0000 238511.3088 0.0000 248179.4174 0.0000 248179.4174 248179.4174 0.0000 LINE MINIMIZER BRACKET: DX 0.000423095 0.00250716 DU -13.331 468.831 DUDX -63115.9 173.594 371929 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 1006.5323 1881.9702 3379.0168 932.9995 -37.4710 2505.2958 0.0000 238511.1999 0.0000 248179.5435 0.0000 248179.5435 248179.5435 0.0000 LINE MINIMIZER BRACKET: DX 4.23095e-05 0.00250716 DU -0.126141 468.831 DUDX -6173.89 173.594 371929 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 1006.3096 1881.7309 3379.4627 933.0018 -37.4728 2505.0879 0.0000 238511.2977 0.0000 248179.4177 0.0000 248179.4177 248179.4177 0.0000 LINE MINIMIZER BRACKET: DX 4.23095e-06 0.00250716 DU -0.000363491 468.831 DUDX -461.307 173.594 371929 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 1006.2960 1881.7143 3379.4997 933.0024 -37.4729 2505.0727 0.0000 238511.3050 0.0000 248179.4171 0.0000 248179.4171 248179.4171 0.0000 LINE MINIMIZER BRACKET: DX 2.81583e-06 1.41512e-06 DU -0.000637161 0.00027367 DUDX -461.307 -38.765 173.594 LINE MINIMIZER REDUCING GRADIENT FROM 68306.7 TO 68.3067 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 1055.8105 1906.2510 3524.2813 937.2562 -37.6018 2483.0171 0.0000 238517.5106 0.0000 248386.5248 0.0000 248386.5248 248386.5248 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020903 DU 0 207.108 DUDX -68306.7 -68306.7 265204 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 1003.8630 1877.7255 3379.1895 930.7297 -37.4991 2498.5782 0.0000 238512.3289 0.0000 248164.9157 0.0000 248164.9157 248164.9157 0.0000 LINE MINIMIZER BRACKET: DX 0.0004265 0.0016638 DU -14.5014 221.609 DUDX -68306.7 280.144 265204 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 1003.8160 1877.9170 3378.5266 930.8844 -37.4965 2499.1812 0.0000 238512.2210 0.0000 248165.0499 0.0000 248165.0499 248165.0499 0.0000 LINE MINIMIZER BRACKET: DX 4.265e-05 0.0016638 DU -0.134235 221.609 DUDX -6571.86 280.144 265204 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 1003.8554 1877.7425 3379.1163 930.7445 -37.4988 2498.6380 0.0000 238512.3174 0.0000 248164.9153 0.0000 248164.9153 248164.9153 0.0000 LINE MINIMIZER BRACKET: DX 3.8385e-05 4.265e-06 DU -0.134621 0.000386269 DUDX -6571.86 -404.975 280.144 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 1003.8584 1877.7355 3379.1460 930.7384 -37.4989 2498.6136 0.0000 238512.3218 0.0000 248164.9148 0.0000 248164.9148 248164.9148 0.0000 LINE MINIMIZER BRACKET: DX 1.74276e-06 2.52225e-06 DU -0.000517674 0.000903943 DUDX -404.975 -125.022 280.144 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 1003.8590 1877.7342 3379.1516 930.7373 -37.4989 2498.6090 0.0000 238512.3226 0.0000 248164.9147 0.0000 248164.9147 248164.9147 0.0000 LINE MINIMIZER BRACKET: DX 3.26157e-07 2.19609e-06 DU -3.69881e-05 0.000940931 DUDX -125.022 -72.6279 280.144 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 1003.8594 1877.7333 3379.1554 930.7365 -37.4990 2498.6059 0.0000 238512.3232 0.0000 248164.9147 0.0000 248164.9147 248164.9147 0.0000 LINE MINIMIZER BRACKET: DX 3.26157e-07 2.19609e-07 DU -3.69881e-05 1.57486e-05 DUDX -125.022 -72.6279 -37.3508 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 1003.8590 1877.7342 3379.1516 930.7373 -37.4989 2498.6090 0.0000 238512.3226 0.0000 248164.9147 0.0000 248164.9147 248164.9147 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 78057.8 TO 78.0578 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 1012.6606 1885.1712 3444.4819 935.7015 -37.5966 2475.6514 0.0000 238514.8484 0.0000 248230.9183 0.0000 248230.9183 248230.9183 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129662 DU 0 66.0036 DUDX -78057.8 -78057.8 179827 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 1000.1124 1873.7784 3380.2604 930.0399 -37.5283 2490.0396 0.0000 238512.8895 0.0000 248149.5918 0.0000 248149.5918 248149.5918 0.0000 LINE MINIMIZER BRACKET: DX 0.000392407 0.000904213 DU -15.3229 81.3265 DUDX -78057.8 -22.8887 179827 LINE MINIMIZER REDUCING GRADIENT FROM 73099.9 TO 73.0999 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 1005.9160 1883.6160 3407.5091 928.9444 -37.6186 2471.9700 0.0000 238510.3049 0.0000 248170.6418 0.0000 248170.6418 248170.6418 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108837 DU 0 21.05 DUDX -73099.9 -73099.9 112017 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 997.1506 1873.6275 3378.9210 928.2630 -37.5640 2481.7308 0.0000 238511.7066 0.0000 248133.8355 0.0000 248133.8355 248133.8355 0.0000 LINE MINIMIZER BRACKET: DX 0.000430327 0.000658041 DU -15.7563 36.8063 DUDX -73099.9 -81.8515 112017 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: 580 997.3014 1874.0698 3380.1112 928.1463 -37.5695 2480.5947 0.0000 238511.5445 0.0000 248134.1985 0.0000 248134.1985 248134.1985 0.0000 LINE MINIMIZER BRACKET: DX 0.000430327 6.58041e-05 DU -15.7563 0.362952 DUDX -73099.9 -81.8515 11107.4 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 997.1585 1873.6661 3379.0234 928.2495 -37.5646 2481.6156 0.0000 238511.6901 0.0000 248133.8386 0.0000 248133.8386 248133.8386 0.0000 LINE MINIMIZER BRACKET: DX 0.000430327 6.58041e-06 DU -15.7563 0.00311854 DUDX -73099.9 -81.8515 1036.81 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 997.1513 1873.6313 3378.9311 928.2616 -37.5641 2481.7193 0.0000 238511.7049 0.0000 248133.8354 0.0000 248133.8354 248133.8354 0.0000 LINE MINIMIZER BRACKET: DX 6.58041e-07 5.92237e-06 DU -0.000102952 0.00322149 DUDX -81.8515 30.0119 1036.81 LINE MINIMIZER REDUCING GRADIENT FROM 82197.8 TO 82.1978 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 995.8279 1885.8270 3401.0869 930.1376 -37.5994 2468.2537 0.0000 238504.5554 0.0000 248148.0891 0.0000 248148.0891 248148.0891 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000881407 DU 0 14.2536 DUDX -82197.8 -82197.8 114379 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 992.4913 1875.4711 3376.6992 927.9119 -37.5790 2475.1432 0.0000 238508.5660 0.0000 248118.7038 0.0000 248118.7038 248118.7038 0.0000 LINE MINIMIZER BRACKET: DX 0.000368254 0.000513153 DU -15.1316 29.3853 DUDX -82197.8 28.5375 114379 LINE MINIMIZER REDUCING GRADIENT FROM 79974.7 TO 79.9747 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 987.0146 1889.2162 3397.1375 922.4918 -37.6128 2472.5074 0.0000 238499.8280 0.0000 248130.5826 0.0000 248130.5826 248130.5826 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000889823 DU 0 11.8788 DUDX -79974.7 -79974.7 106663 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 986.0123 1878.1268 3374.5094 924.6110 -37.5937 2473.1219 0.0000 238504.6618 0.0000 248103.4495 0.0000 248103.4495 248103.4495 0.0000 LINE MINIMIZER BRACKET: DX 0.000381269 0.000508554 DU -15.2542 27.133 DUDX -79974.7 -8.93762 106663 LINE MINIMIZER REDUCING GRADIENT FROM 85593.1 TO 85.5931 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 976.5886 1886.7544 3399.9238 922.6155 -37.5903 2470.0805 0.0000 238493.9335 0.0000 248112.3060 0.0000 248112.3060 248112.3060 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000832183 DU 0 8.8565 DUDX -85593.1 -85593.1 106450 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 977.7214 1878.7550 3375.4681 922.6988 -37.5924 2470.8772 0.0000 238499.7156 0.0000 248087.6437 0.0000 248087.6437 248087.6437 0.0000 LINE MINIMIZER BRACKET: DX 0.000370077 0.000462106 DU -15.8058 24.6623 DUDX -85593.1 112.567 106450 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 978.2540 1878.4610 3374.6242 922.8160 -37.5925 2471.0374 0.0000 238500.1974 0.0000 248087.7975 0.0000 248087.7975 248087.7975 0.0000 LINE MINIMIZER BRACKET: DX 3.70077e-05 0.000462106 DU -0.153811 24.6623 DUDX -8441.01 112.567 106450 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: 590 977.7717 1878.7233 3375.3763 922.7098 -37.5924 2470.8926 0.0000 238499.7630 0.0000 248087.6442 0.0000 248087.6442 248087.6442 0.0000 LINE MINIMIZER BRACKET: DX 3.70077e-06 0.000462106 DU -0.000487878 24.6623 DUDX -742.599 112.567 106450 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 977.7330 1878.7477 3375.4468 922.7013 -37.5924 2470.8807 0.0000 238499.7263 0.0000 248087.6434 0.0000 248087.6434 248087.6434 0.0000 LINE MINIMIZER BRACKET: DX 2.84851e-06 8.52263e-07 DU -0.000826485 0.000338607 DUDX -742.599 -84.3647 112.567 LINE MINIMIZER REDUCING GRADIENT FROM 76987.6 TO 76.9876 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 970.9894 1889.9792 3394.1549 921.1541 -37.5887 2473.2616 0.0000 238488.1473 0.0000 248100.0978 0.0000 248100.0978 248100.0978 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000907292 DU 0 12.4544 DUDX -76987.6 -76987.6 104496 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 970.7502 1880.4521 3372.6399 920.9230 -37.5910 2471.0176 0.0000 238494.6254 0.0000 248072.8173 0.0000 248072.8173 248072.8173 0.0000 LINE MINIMIZER BRACKET: DX 0.000385 0.000522292 DU -14.8261 27.2805 DUDX -76987.6 -24.4487 104496 LINE MINIMIZER REDUCING GRADIENT FROM 73997.8 TO 73.9978 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 968.7112 1879.9941 3393.3174 919.4495 -37.5875 2474.7162 0.0000 238478.9293 0.0000 248077.5302 0.0000 248077.5302 248077.5302 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000896714 DU 0 4.71294 DUDX -73997.8 -73997.8 84489.4 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 966.0558 1877.5207 3372.9726 919.3077 -37.5895 2471.9563 0.0000 238487.1084 0.0000 248057.3320 0.0000 248057.3320 248057.3320 0.0000 LINE MINIMIZER BRACKET: DX 0.000418624 0.00047809 DU -15.4853 20.1982 DUDX -73997.8 4.83773 84489.4 LINE MINIMIZER REDUCING GRADIENT FROM 80093.3 TO 80.0933 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 971.1596 1878.2947 3382.7631 915.3930 -37.6142 2478.4409 0.0000 238465.3404 0.0000 248053.7775 0.0000 248053.7775 248053.7775 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 1002.7468 1899.4418 3452.3621 917.9781 -37.6371 2491.0802 0.0000 238445.1333 0.0000 248171.1051 0.0000 248171.1051 248171.1051 0.0000 LINE MINIMIZER BRACKET: DX 0.000793279 0.000793279 DU -3.55449 117.328 DUDX -80093.3 71396.6 224723 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 965.5121 1875.3959 3370.7225 916.4263 -37.6028 2474.6332 0.0000 238475.3929 0.0000 248040.4800 0.0000 248040.4800 248040.4800 0.0000 LINE MINIMIZER BRACKET: DX 0.000420062 0.000373217 DU -16.852 13.2975 DUDX -80093.3 -75.2474 71396.6 LINE MINIMIZER REDUCING GRADIENT FROM 74424.2 TO 74.4242 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 972.1682 1878.3091 3393.9736 918.3377 -37.5841 2478.5827 0.0000 238442.3805 0.0000 248046.1675 0.0000 248046.1675 248046.1675 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000868123 DU 0 5.68753 DUDX -74424.2 -74424.2 87961.2 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 0.0212353 s/step 0.245779 days/ns 89.3828 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 964.9693 1874.0969 3372.1248 916.3625 -37.5945 2475.6283 0.0000 238460.0043 0.0000 248025.5916 0.0000 248025.5916 248025.5916 0.0000 LINE MINIMIZER BRACKET: DX 0.000398943 0.00046918 DU -14.8883 20.5759 DUDX -74424.2 -126.097 87961.2 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 965.3062 1874.2391 3373.3245 916.4602 -37.5935 2475.8367 0.0000 238458.2177 0.0000 248025.7908 0.0000 248025.7908 248025.7908 0.0000 LINE MINIMIZER BRACKET: DX 0.000398943 4.6918e-05 DU -14.8883 0.199132 DUDX -74424.2 -126.097 8649.59 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 964.9992 1874.1083 3372.2350 916.3713 -37.5944 2475.6483 0.0000 238459.8253 0.0000 248025.5930 0.0000 248025.5930 248025.5930 0.0000 LINE MINIMIZER BRACKET: DX 0.000398943 4.6918e-06 DU -14.8883 0.00131508 DUDX -74424.2 -126.097 751.137 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 964.9739 1874.0986 3372.1418 916.3638 -37.5945 2475.6314 0.0000 238459.9772 0.0000 248025.5923 0.0000 248025.5923 248025.5923 0.0000 LINE MINIMIZER BRACKET: DX 0.000398943 7.27899e-07 DU -14.8883 0.000614512 DUDX -74424.2 -126.097 9.99393 LINE MINIMIZER REDUCING GRADIENT FROM 78337 TO 78.337 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 974.9487 1878.8851 3386.7301 921.2591 -37.6088 2482.6677 0.0000 238421.2731 0.0000 248028.1550 0.0000 248028.1550 248028.1550 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00077791 DU 0 2.56273 DUDX -78337 -78337 85035.7 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 966.3974 1874.1099 3370.7163 917.8707 -37.6019 2478.2729 0.0000 238441.1936 0.0000 248010.9590 0.0000 248010.9590 248010.9590 0.0000 LINE MINIMIZER BRACKET: DX 0.000373258 0.000404652 DU -14.6332 17.196 DUDX -78337 -26.2547 85035.7 LINE MINIMIZER REDUCING GRADIENT FROM 82058.2 TO 82.0582 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 971.6837 1880.8181 3386.2745 922.2687 -37.6094 2484.5637 0.0000 238401.6271 0.0000 248009.6264 0.0000 248009.6264 248009.6264 0.0000 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 997.6674 1902.5324 3461.8570 932.0866 -37.6138 2495.9838 0.0000 238363.6268 0.0000 248116.1403 0.0000 248116.1403 248116.1403 0.0000 LINE MINIMIZER BRACKET: DX 0.000685839 0.000685839 DU -1.33264 106.514 DUDX -82058.2 77563.4 231849 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 966.5288 1875.6739 3370.9691 919.4382 -37.6061 2480.8599 0.0000 238420.7325 0.0000 247996.5965 0.0000 247996.5965 247996.5965 0.0000 LINE MINIMIZER BRACKET: DX 0.0003513 0.000334539 DU -14.3626 13.0299 DUDX -82058.2 159.313 77563.4 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 966.2722 1875.3407 3370.2093 919.2165 -37.6057 2480.5413 0.0000 238422.7612 0.0000 247996.7354 0.0000 247996.7354 247996.7354 0.0000 LINE MINIMIZER BRACKET: DX 3.513e-05 0.000334539 DU -0.138949 13.0299 DUDX -8024.77 159.313 77563.4 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: 610 966.5007 1875.6389 3370.8858 919.4154 -37.6061 2480.8275 0.0000 238420.9355 0.0000 247996.5977 0.0000 247996.5977 247996.5977 0.0000 LINE MINIMIZER BRACKET: DX 3.513e-06 0.000334539 DU -0.00125844 13.0299 DUDX -658.702 159.313 77563.4 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 966.5245 1875.6685 3370.9562 919.4347 -37.6061 2480.8549 0.0000 238420.7637 0.0000 247996.5964 0.0000 247996.5964 247996.5964 0.0000 LINE MINIMIZER BRACKET: DX 2.9723e-06 5.40703e-07 DU -0.00129758 3.91451e-05 DUDX -658.702 33.4141 159.313 LINE MINIMIZER REDUCING GRADIENT FROM 85803.6 TO 85.8036 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 968.7984 1883.9881 3380.8545 920.6922 -37.6446 2490.8519 0.0000 238381.5829 0.0000 247989.1233 0.0000 247989.1233 247989.1233 0.0000 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 991.0280 1905.3997 3437.6579 926.6441 -37.6797 2505.6703 0.0000 238343.8875 0.0000 248072.6078 0.0000 248072.6078 248072.6078 0.0000 LINE MINIMIZER BRACKET: DX 0.000624714 0.000624714 DU -7.47313 83.4846 DUDX -85803.6 61355.6 205429 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 965.4174 1878.9133 3370.8932 919.5877 -37.6289 2486.0901 0.0000 238397.7974 0.0000 247981.0703 0.0000 247981.0703 247981.0703 0.0000 LINE MINIMIZER BRACKET: DX 0.000363321 0.000261393 DU -15.5261 8.05301 DUDX -85803.6 164.893 61355.6 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 965.2239 1878.3894 3370.1671 919.4998 -37.6267 2485.4945 0.0000 238400.0722 0.0000 247981.2201 0.0000 247981.2201 247981.2201 0.0000 LINE MINIMIZER BRACKET: DX 3.63321e-05 0.000261393 DU -0.149808 8.05301 DUDX -8385 164.893 61355.6 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 965.3950 1878.8589 3370.8133 919.5782 -37.6287 2486.0299 0.0000 238398.0249 0.0000 247981.0715 0.0000 247981.0715 247981.0715 0.0000 LINE MINIMIZER BRACKET: DX 3.63321e-06 0.000261393 DU -0.00122145 8.05301 DUDX -689.615 164.893 61355.6 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 965.4137 1878.9043 3370.8800 919.5862 -37.6289 2486.0802 0.0000 238397.8356 0.0000 247981.0710 0.0000 247981.0710 247981.0710 0.0000 LINE MINIMIZER BRACKET: DX 5.97795e-07 0.000261393 DU -0.000712736 8.05301 DUDX 24.3081 164.893 61355.6 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 965.4174 1878.9133 3370.8932 919.5877 -37.6289 2486.0901 0.0000 238397.7974 0.0000 247981.0703 0.0000 247981.0703 247981.0703 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 81859.3 TO 81.8593 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 965.3984 1887.6421 3385.0134 919.7293 -37.6489 2494.6632 0.0000 238357.4224 0.0000 247972.2199 0.0000 247972.2199 247972.2199 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: 620 982.5101 1909.0733 3446.9525 924.7384 -37.6656 2507.8392 0.0000 238318.5768 0.0000 248052.0246 0.0000 248052.0246 248052.0246 0.0000 LINE MINIMIZER BRACKET: DX 0.000648665 0.000648665 DU -8.85036 79.8047 DUDX -81859.3 54632.3 191486 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 963.3553 1882.6233 3373.6269 919.0884 -37.6413 2490.6886 0.0000 238373.3937 0.0000 247965.1349 0.0000 247965.1349 247965.1349 0.0000 LINE MINIMIZER BRACKET: DX 0.000389145 0.00025952 DU -15.9353 7.08497 DUDX -81859.3 -18.8177 54632.3 LINE MINIMIZER REDUCING GRADIENT FROM 82905.1 TO 82.9051 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 958.7175 1888.9218 3388.2645 918.8409 -37.6556 2504.8890 0.0000 238329.4530 0.0000 247951.4311 0.0000 247951.4311 247951.4311 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: 623 970.6746 1907.8717 3444.4698 922.8543 -37.6663 2523.8402 0.0000 238287.0959 0.0000 248019.1402 0.0000 248019.1402 248019.1402 0.0000 LINE MINIMIZER BRACKET: DX 0.000654249 0.000654249 DU -13.7038 67.7091 DUDX -82905.1 41124.1 166052 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 958.4314 1885.4332 3378.8144 918.4510 -37.6512 2499.6667 0.0000 238343.8349 0.0000 247946.9804 0.0000 247946.9804 247946.9804 0.0000 LINE MINIMIZER BRACKET: DX 0.000437515 0.000216735 DU -18.1545 4.45071 DUDX -82905.1 -39.4965 41124.1 LINE MINIMIZER REDUCING GRADIENT FROM 95060.1 TO 95.0601 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 954.5506 1893.5249 3385.7261 923.2391 -37.6497 2520.4582 0.0000 238294.1342 0.0000 247933.9835 0.0000 247933.9835 247933.9835 0.0000 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 969.2511 1914.7037 3435.0503 932.4435 -37.6444 2545.7128 0.0000 238246.0938 0.0000 248005.6108 0.0000 248005.6108 248005.6108 0.0000 LINE MINIMIZER BRACKET: DX 0.000580316 0.000580316 DU -12.9969 71.6273 DUDX -95060.1 50411 196553 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 953.8128 1889.2431 3378.5230 921.0798 -37.6507 2512.7641 0.0000 238311.1535 0.0000 247928.9257 0.0000 247928.9257 247928.9257 0.0000 LINE MINIMIZER BRACKET: DX 0.000379413 0.000200903 DU -18.0547 5.05786 DUDX -95060.1 -46.5229 50411 LINE MINIMIZER REDUCING GRADIENT FROM 85699.4 TO 85.6994 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 954.4053 1893.8537 3394.0398 923.9271 -37.6436 2542.1037 0.0000 238250.5718 0.0000 247921.2576 0.0000 247921.2576 247921.2576 0.0000 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 974.7479 1910.9872 3461.0577 931.4218 -37.6323 2575.8470 0.0000 238191.7132 0.0000 248008.1424 0.0000 248008.1424 248008.1424 0.0000 LINE MINIMIZER BRACKET: DX 0.00064503 0.00064503 DU -7.66804 86.8848 DUDX -85699.4 61679.4 207428 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: 630 951.7702 1890.3980 3381.1738 922.1664 -37.6470 2529.2787 0.0000 238275.7616 0.0000 247912.9016 0.0000 247912.9016 247912.9016 0.0000 LINE MINIMIZER BRACKET: DX 0.000374631 0.000270399 DU -16.0241 8.35609 DUDX -85699.4 77.7674 61679.4 LINE MINIMIZER REDUCING GRADIENT FROM 87309.6 TO 87.3096 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 960.0675 1896.0508 3392.9942 924.0841 -37.6256 2565.2634 0.0000 238201.7908 0.0000 247902.6254 0.0000 247902.6254 247902.6254 0.0000 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 987.7820 1913.8027 3452.1537 930.5002 -37.5996 2605.5202 0.0000 238129.5713 0.0000 247981.7305 0.0000 247981.7305 247981.7305 0.0000 LINE MINIMIZER BRACKET: DX 0.00062754 0.00062754 DU -10.2762 79.1051 DUDX -87309.6 54814.9 197237 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 954.5820 1892.4444 3382.8317 922.8120 -37.6344 2550.9150 0.0000 238230.0630 0.0000 247896.0137 0.0000 247896.0137 247896.0137 0.0000 LINE MINIMIZER BRACKET: DX 0.000385944 0.000241596 DU -16.8879 6.61169 DUDX -87309.6 -76.5918 54814.9 LINE MINIMIZER REDUCING GRADIENT FROM 100091 TO 100.091 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 968.2534 1900.4162 3396.1270 924.2946 -37.5884 2586.0016 0.0000 238142.1656 0.0000 247879.6702 0.0000 247879.6702 247879.6702 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: 635 995.4249 1919.4133 3451.4466 929.8606 -37.5380 2625.2440 0.0000 238056.0940 0.0000 247939.9455 0.0000 247939.9455 247939.9455 0.0000 LINE MINIMIZER BRACKET: DX 0.000549922 0.000549922 DU -16.3435 60.2753 DUDX -100091 40308.8 178552 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 962.9363 1896.9931 3387.9298 923.4485 -37.6020 2575.4863 0.0000 238167.2765 0.0000 247876.4683 0.0000 247876.4683 247876.4683 0.0000 LINE MINIMIZER BRACKET: DX 0.000391653 0.000158269 DU -19.5454 3.20186 DUDX -100091 114.757 40308.8 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 961.7928 1896.2869 3386.4429 923.2914 -37.6054 2572.9367 0.0000 238173.5138 0.0000 247876.6591 0.0000 247876.6591 247876.6591 0.0000 LINE MINIMIZER BRACKET: DX 3.91653e-05 0.000158269 DU -0.190824 3.20186 DUDX -9859.69 114.757 40308.8 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 962.8188 1896.9200 3387.7714 923.4319 -37.6024 2575.2304 0.0000 238167.9002 0.0000 247876.4702 0.0000 247876.4702 247876.4702 0.0000 LINE MINIMIZER BRACKET: DX 3.91653e-06 0.000158269 DU -0.00193362 3.20186 DUDX -882.193 114.757 40308.8 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 962.9245 1896.9858 3387.9138 923.4468 -37.6021 2575.4607 0.0000 238167.3388 0.0000 247876.4682 0.0000 247876.4682 247876.4682 0.0000 LINE MINIMIZER BRACKET: DX 3.52487e-06 3.91653e-07 DU -0.00199651 6.28948e-05 DUDX -882.193 15.075 114.757 LINE MINIMIZER REDUCING GRADIENT FROM 118107 TO 118.107 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: 640 980.6722 1908.7946 3394.5598 924.1080 -37.5781 2614.7696 0.0000 238068.0140 0.0000 247853.3401 0.0000 247853.3401 247853.3401 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 1011.0675 1931.8737 3433.9389 928.0733 -37.5487 2658.6172 0.0000 237970.6360 0.0000 247896.6578 0.0000 247896.6578 247896.6578 0.0000 LINE MINIMIZER BRACKET: DX 0.000476541 0.000476541 DU -23.1281 43.3177 DUDX -118107 21107.2 160795 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 977.1706 1906.2809 3391.4451 923.7954 -37.5820 2608.5268 0.0000 238082.9408 0.0000 247852.5777 0.0000 247852.5777 247852.5777 0.0000 LINE MINIMIZER BRACKET: DX 0.000404324 7.2217e-05 DU -23.8905 0.762426 DUDX -118107 -13.5641 21107.2 LINE MINIMIZER REDUCING GRADIENT FROM 121011 TO 121.011 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 1000.3619 1917.7794 3407.3385 928.1359 -37.5396 2646.0874 0.0000 237976.9323 0.0000 247839.0957 0.0000 247839.0957 247839.0957 0.0000 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 1039.5561 1941.4341 3471.1733 937.1826 -37.4913 2688.5648 0.0000 237873.0083 0.0000 247913.4279 0.0000 247913.4279 247913.4279 0.0000 LINE MINIMIZER BRACKET: DX 0.000472964 0.000472964 DU -13.482 74.3322 DUDX -121011 64211.6 250161 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 990.5278 1912.4255 3396.3995 926.1024 -37.5550 2632.5382 0.0000 238013.4074 0.0000 247833.8458 0.0000 247833.8458 247833.8458 0.0000 LINE MINIMIZER BRACKET: DX 0.000309187 0.000163777 DU -18.7319 5.24991 DUDX -121011 -66.9846 64211.6 LINE MINIMIZER REDUCING GRADIENT FROM 84731.3 TO 84.7313 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 1021.9107 1921.6957 3424.2511 926.8864 -37.5404 2673.1178 0.0000 237903.7409 0.0000 247834.0622 0.0000 247834.0622 247834.0622 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000691192 DU 0 0.216368 DUDX -84731.3 -84731.3 85521.4 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 1003.1970 1915.2024 3402.0864 925.6948 -37.5484 2652.1146 0.0000 237958.4962 0.0000 247819.2430 0.0000 247819.2430 247819.2430 0.0000 LINE MINIMIZER BRACKET: DX 0.000344324 0.000346868 DU -14.6028 14.8191 DUDX -84731.3 -38.6363 85521.4 LINE MINIMIZER REDUCING GRADIENT FROM 80281.6 TO 80.2816 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 1033.1679 1926.7244 3423.3829 929.7233 -37.5240 2690.5464 0.0000 237850.8283 0.0000 247816.8493 0.0000 247816.8493 247816.8493 0.0000 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 1088.9330 1954.4325 3503.7700 939.1858 -37.4933 2734.2909 0.0000 237745.4082 0.0000 247928.5270 0.0000 247928.5270 247928.5270 0.0000 LINE MINIMIZER BRACKET: DX 0.000735155 0.000735155 DU -2.39375 111.678 DUDX -80281.6 74135.7 229784 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 1015.6037 1919.1916 3405.8402 927.1152 -37.5364 2671.4931 0.0000 237902.1190 0.0000 247803.8265 0.0000 247803.8265 247803.8265 0.0000 LINE MINIMIZER BRACKET: DX 0.000383043 0.000352112 DU -15.4166 13.0228 DUDX -80281.6 -100.775 74135.7 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 1017.0946 1919.7781 3406.9846 927.3199 -37.5352 2673.3445 0.0000 237896.9670 0.0000 247803.9534 0.0000 247803.9534 247803.9534 0.0000 LINE MINIMIZER BRACKET: DX 0.000383043 3.52112e-05 DU -15.4166 0.12691 DUDX -80281.6 -100.775 7302.79 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 1015.7502 1919.2486 3405.9486 927.1351 -37.5363 2671.6777 0.0000 237901.6038 0.0000 247803.8277 0.0000 247803.8277 247803.8277 0.0000 LINE MINIMIZER BRACKET: DX 0.000383043 3.52112e-06 DU -15.4166 0.00123235 DUDX -80281.6 -100.775 639.34 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 1015.6201 1919.1979 3405.8523 927.1174 -37.5364 2671.5138 0.0000 237902.0617 0.0000 247803.8268 0.0000 247803.8268 247803.8268 0.0000 LINE MINIMIZER BRACKET: DX 0.000383043 3.93599e-07 DU -15.4166 0.000322058 DUDX -80281.6 -100.775 -18.0447 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 1015.6037 1919.1916 3405.8402 927.1152 -37.5364 2671.4931 0.0000 237902.1190 0.0000 247803.8265 0.0000 247803.8265 247803.8265 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 87416.1 TO 87.4161 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 1036.2662 1930.9784 3421.9112 934.4060 -37.5345 2707.9908 0.0000 237805.7547 0.0000 247799.7728 0.0000 247799.7728 247799.7728 0.0000 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 1076.6885 1957.6313 3493.7341 946.7766 -37.5271 2749.4661 0.0000 237711.3925 0.0000 247898.1620 0.0000 247898.1620 247898.1620 0.0000 LINE MINIMIZER BRACKET: DX 0.000641492 0.000641492 DU -4.05363 98.3891 DUDX -87416.1 74171 231984 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 1024.3018 1923.7055 3407.4015 930.4130 -37.5361 2690.5720 0.0000 237849.9074 0.0000 247788.7651 0.0000 247788.7651 247788.7651 0.0000 LINE MINIMIZER BRACKET: DX 0.000345927 0.000295565 DU -15.0614 11.0078 DUDX -87416.1 177 74171 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 1023.1747 1923.0601 3406.4909 930.0163 -37.5362 2688.6012 0.0000 237855.1028 0.0000 247788.9098 0.0000 247788.9098 247788.9098 0.0000 LINE MINIMIZER BRACKET: DX 3.45927e-05 0.000295565 DU -0.1447 11.0078 DUDX -8537.26 177 74171 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 1024.1865 1923.6390 3407.3030 930.3726 -37.5361 2690.3743 0.0000 237850.4263 0.0000 247788.7657 0.0000 247788.7657 247788.7657 0.0000 LINE MINIMIZER BRACKET: DX 3.45927e-06 0.000295565 DU -0.000582203 11.0078 DUDX -693.926 177 74171 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 1024.2722 1923.6884 3407.3761 930.4026 -37.5361 2690.5213 0.0000 237850.0403 0.0000 247788.7649 0.0000 247788.7649 247788.7649 0.0000 LINE MINIMIZER BRACKET: DX 2.57267e-06 8.866e-07 DU -0.000793436 0.000211233 DUDX -693.926 -46.2055 177 LINE MINIMIZER REDUCING GRADIENT FROM 84089.2 TO 84.0892 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 1037.7732 1933.9132 3419.8652 936.9636 -37.5479 2725.2246 0.0000 237764.9066 0.0000 247781.0984 0.0000 247781.0984 247781.0984 0.0000 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 1070.6398 1958.9925 3479.1349 948.2072 -37.5546 2764.4381 0.0000 237681.5628 0.0000 247865.4208 0.0000 247865.4208 247865.4208 0.0000 LINE MINIMIZER BRACKET: DX 0.000635317 0.000635317 DU -7.66645 84.3224 DUDX -84089.2 60252.4 205181 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 1029.8025 1927.8492 3408.9838 933.6616 -37.5436 2710.2332 0.0000 237800.1554 0.0000 247773.1421 0.0000 247773.1421 247773.1421 0.0000 LINE MINIMIZER BRACKET: DX 0.000370663 0.000264655 DU -15.6227 7.95627 DUDX -84089.2 -89.3231 60252.4 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 1030.4487 1928.3396 3409.7057 933.9552 -37.5441 2711.6976 0.0000 237796.6168 0.0000 247773.2196 0.0000 247773.2196 247773.2196 0.0000 LINE MINIMIZER BRACKET: DX 0.000370663 2.64655e-05 DU -15.6227 0.0774511 DUDX -84089.2 -89.3231 5933.73 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 1029.8656 1927.8971 3409.0524 933.6906 -37.5436 2710.3793 0.0000 237799.8016 0.0000 247773.1429 0.0000 247773.1429 247773.1429 0.0000 LINE MINIMIZER BRACKET: DX 0.000370663 2.64655e-06 DU -15.6227 0.000754754 DUDX -84089.2 -89.3231 512.843 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 1029.8100 1927.8549 3408.9920 933.6651 -37.5436 2710.2506 0.0000 237800.1135 0.0000 247773.1424 0.0000 247773.1424 247773.1424 0.0000 LINE MINIMIZER BRACKET: DX 0.000370663 3.15612e-07 DU -15.6227 0.000297664 DUDX -84089.2 -89.3231 -17.5107 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 1029.8025 1927.8492 3408.9838 933.6616 -37.5436 2710.2332 0.0000 237800.1554 0.0000 247773.1421 0.0000 247773.1421 247773.1421 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 77772.6 TO 77.7726 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 1036.8903 1932.2917 3432.9372 937.1060 -37.5521 2741.1538 0.0000 237724.0664 0.0000 247766.8933 0.0000 247766.8933 247766.8933 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 1061.4952 1950.0606 3504.4252 945.4121 -37.5553 2776.2198 0.0000 237649.5952 0.0000 247849.6527 0.0000 247849.6527 247849.6527 0.0000 LINE MINIMIZER BRACKET: DX 0.000655206 0.000655206 DU -6.24881 82.7594 DUDX -77772.6 58533.8 193960 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 1031.7009 1928.7491 3416.7613 935.0282 -37.5491 2727.3631 0.0000 237756.5844 0.0000 247758.6379 0.0000 247758.6379 247758.6379 0.0000 LINE MINIMIZER BRACKET: DX 0.000373502 0.000281704 DU -14.5043 8.25547 DUDX -77772.6 48.5484 58533.8 LINE MINIMIZER REDUCING GRADIENT FROM 78371.3 TO 78.3713 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 1038.5846 1934.4819 3425.9019 939.9776 -37.5505 2757.0905 0.0000 237688.6670 0.0000 247747.1530 0.0000 247747.1530 247747.1530 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 1062.3810 1951.9041 3471.5506 948.8256 -37.5470 2790.5449 0.0000 237622.1980 0.0000 247809.8570 0.0000 247809.8570 247809.8570 0.0000 LINE MINIMIZER BRACKET: DX 0.000619421 0.000619421 DU -11.4849 62.704 DUDX -78371.3 41308.8 161202 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 1034.3014 1931.1826 3418.6158 937.8281 -37.5505 2746.4185 0.0000 237711.9431 0.0000 247742.7389 0.0000 247742.7389 247742.7389 0.0000 LINE MINIMIZER BRACKET: DX 0.000405657 0.000213764 DU -15.8989 4.41407 DUDX -78371.3 -8.30314 41308.8 LINE MINIMIZER REDUCING GRADIENT FROM 79094.9 TO 79.0949 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 1040.6501 1936.1028 3432.0899 945.4629 -37.5242 2767.8764 0.0000 237649.2522 0.0000 247733.9101 0.0000 247733.9101 247733.9101 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 1061.5046 1951.8871 3486.3797 957.1816 -37.4939 2792.7991 0.0000 237587.8751 0.0000 247800.1333 0.0000 247800.1333 247800.1333 0.0000 LINE MINIMIZER BRACKET: DX 0.000585767 0.000585767 DU -8.82884 66.2233 DUDX -79094.9 48996.5 177050 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 1036.5158 1932.9406 3422.1031 942.0605 -37.5348 2759.2696 0.0000 237673.0697 0.0000 247728.4246 0.0000 247728.4246 247728.4246 0.0000 LINE MINIMIZER BRACKET: DX 0.000361785 0.000223982 DU -14.3143 5.48548 DUDX -79094.9 -12.8818 48996.5 LINE MINIMIZER REDUCING GRADIENT FROM 81259 TO 81.259 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 1042.6764 1940.1202 3430.6901 943.7322 -37.5294 2781.7872 0.0000 237615.6366 0.0000 247717.1134 0.0000 247717.1134 247717.1134 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 1061.8347 1957.6856 3474.3111 948.7687 -37.5201 2807.5401 0.0000 237559.4045 0.0000 247772.0246 0.0000 247772.0246 247772.0246 0.0000 LINE MINIMIZER BRACKET: DX 0.000545217 0.000545217 DU -11.3112 54.9112 DUDX -81259 39879.4 161645 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 1039.2258 1936.6134 3423.9988 942.8094 -37.5315 2774.0307 0.0000 237634.3941 0.0000 247713.5407 0.0000 247713.5407 247713.5407 0.0000 LINE MINIMIZER BRACKET: DX 0.000365896 0.000179321 DU -14.8839 3.57271 DUDX -81259 -31.4151 39879.4 LINE MINIMIZER REDUCING GRADIENT FROM 84062.3 TO 84.0623 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 1043.3975 1942.0893 3433.7330 946.6722 -37.5052 2793.6048 0.0000 237580.9586 0.0000 247702.9502 0.0000 247702.9502 247702.9502 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 1059.9666 1957.0535 3478.5337 953.9073 -37.4753 2816.2501 0.0000 237528.6052 0.0000 247756.8411 0.0000 247756.8411 247756.8411 0.0000 LINE MINIMIZER BRACKET: DX 0.000507087 0.000507087 DU -10.5905 53.891 DUDX -84062.3 42509.7 170180 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 1040.6250 1939.1985 3426.5730 945.0023 -37.5145 2786.7051 0.0000 237598.7553 0.0000 247699.3447 0.0000 247699.3447 247699.3447 0.0000 LINE MINIMIZER BRACKET: DX 0.000337072 0.000170015 DU -14.196 3.6055 DUDX -84062.3 -71.0756 42509.7 LINE MINIMIZER REDUCING GRADIENT FROM 73976.9 TO 73.9769 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 1042.7741 1940.5944 3437.0980 949.7806 -37.4844 2805.6460 0.0000 237548.0853 0.0000 247686.4940 0.0000 247686.4940 247686.4940 0.0000 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 1057.3855 1951.0949 3475.7218 957.5494 -37.4507 2827.4354 0.0000 237498.3993 0.0000 247730.1357 0.0000 247730.1357 247730.1357 0.0000 LINE MINIMIZER BRACKET: DX 0.00055559 0.00055559 DU -12.8506 43.6416 DUDX -73976.9 27701 129428 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 1040.9558 1939.3140 3431.4360 948.1820 -37.4930 2800.2068 0.0000 237561.7946 0.0000 247684.3962 0.0000 247684.3962 247684.3962 0.0000 LINE MINIMIZER BRACKET: DX 0.000404201 0.000151389 DU -14.9485 2.09784 DUDX -73976.9 0.253665 27701 LINE MINIMIZER REDUCING GRADIENT FROM 75956.9 TO 75.9569 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 1045.1883 1946.1458 3435.5566 950.2939 -37.4329 2818.7243 0.0000 237513.7769 0.0000 247672.2529 0.0000 247672.2529 247672.2529 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 1060.6477 1961.5935 3469.1187 955.2052 -37.3693 2840.0301 0.0000 237466.6971 0.0000 247715.9228 0.0000 247715.9228 247715.9228 0.0000 LINE MINIMIZER BRACKET: DX 0.000525852 0.000525852 DU -12.1433 43.67 DUDX -75956.9 29876 136287 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 1042.8601 1943.3492 3431.4184 949.4147 -37.4502 2813.2239 0.0000 237527.2239 0.0000 247670.0400 0.0000 247670.0400 247670.0400 0.0000 LINE MINIMIZER BRACKET: DX 0.000377553 0.000148299 DU -14.3561 2.21282 DUDX -75956.9 -34.019 29876 LINE MINIMIZER REDUCING GRADIENT FROM 77325.2 TO 77.3252 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 1048.0729 1950.1792 3438.9166 952.3675 -37.3846 2824.4945 0.0000 237480.6430 0.0000 247657.2892 0.0000 247657.2892 247657.2892 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 1063.9995 1965.7077 3473.3651 958.0370 -37.3151 2838.3384 0.0000 237434.9744 0.0000 247697.1070 0.0000 247697.1070 247697.1070 0.0000 LINE MINIMIZER BRACKET: DX 0.000505566 0.000505566 DU -12.7509 39.8178 DUDX -77325.2 26819.7 130653 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 1045.7094 1947.5901 3434.3891 951.3467 -37.4019 2821.3479 0.0000 237492.5591 0.0000 247655.5404 0.0000 247655.5404 247655.5404 0.0000 LINE MINIMIZER BRACKET: DX 0.000375291 0.000130274 DU -14.4996 1.74876 DUDX -77325.2 15.7317 26819.7 LINE MINIMIZER REDUCING GRADIENT FROM 79070 TO 79.07 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 1052.8878 1956.1164 3439.2199 951.4676 -37.3516 2832.0176 0.0000 237447.9033 0.0000 247642.2609 0.0000 247642.2609 247642.2609 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 1069.7287 1972.7771 3470.7558 954.1882 -37.2976 2845.2065 0.0000 237404.1460 0.0000 247679.5047 0.0000 247679.5047 247679.5047 0.0000 LINE MINIMIZER BRACKET: DX 0.000484735 0.000484735 DU -13.2795 37.2438 DUDX -79070 24508.8 129309 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 1050.3282 1953.3723 3435.6810 951.2047 -37.3638 2829.2748 0.0000 237458.3651 0.0000 247640.8623 0.0000 247640.8623 247640.8623 0.0000 LINE MINIMIZER BRACKET: DX 0.000370291 0.000114444 DU -14.6781 1.39856 DUDX -79070 -70.9484 24508.8 LINE MINIMIZER REDUCING GRADIENT FROM 76874.7 TO 76.8747 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 1058.0485 1959.7013 3443.5308 951.2298 -37.3182 2837.0325 0.0000 237415.5734 0.0000 247627.7980 0.0000 247627.7980 247627.7980 0.0000 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 1077.7263 1973.5888 3475.8310 953.6437 -37.2688 2847.0525 0.0000 237373.6625 0.0000 247664.2360 0.0000 247664.2360 247664.2360 0.0000 LINE MINIMIZER BRACKET: DX 0.000489861 0.000489861 DU -13.0643 36.438 DUDX -76874.7 23692.8 125252 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 1055.1647 1957.5346 3439.4893 951.0095 -37.3293 2835.0072 0.0000 237425.5603 0.0000 247626.4362 0.0000 247626.4362 247626.4362 0.0000 LINE MINIMIZER BRACKET: DX 0.000374634 0.000115227 DU -14.4261 1.36178 DUDX -76874.7 -49.8364 23692.8 LINE MINIMIZER REDUCING GRADIENT FROM 76888.4 TO 76.8884 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 1065.0789 1965.0983 3444.9458 953.3569 -37.3049 2841.8456 0.0000 237385.8413 0.0000 247618.8619 0.0000 247618.8619 247618.8619 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 1087.0835 1979.8403 3484.4000 958.8552 -37.2766 2850.7413 0.0000 237346.9916 0.0000 247670.6353 0.0000 247670.6353 247670.6353 0.0000 LINE MINIMIZER BRACKET: DX 0.00048155 0.00048155 DU -7.57432 51.7734 DUDX -76888.4 45658.6 169624 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 0.0212858 s/step 0.246364 days/ns 89.5117 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 1059.9883 1961.4485 3438.9652 952.1167 -37.3144 2839.0667 0.0000 237400.5128 0.0000 247614.7837 0.0000 247614.7837 247614.7837 0.0000 LINE MINIMIZER BRACKET: DX 0.000302467 0.000179082 DU -11.6525 4.07816 DUDX -76888.4 -73.5338 45658.6 LINE MINIMIZER REDUCING GRADIENT FROM 61681 TO 61.681 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 1063.5062 1965.9279 3444.2612 950.9795 -37.2782 2842.8932 0.0000 237365.1569 0.0000 247595.4467 0.0000 247595.4467 247595.4467 0.0000 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 1074.3004 1975.5529 3467.0393 951.7010 -37.2380 2848.4021 0.0000 237330.6166 0.0000 247610.3742 0.0000 247610.3742 247610.3742 0.0000 LINE MINIMIZER BRACKET: DX 0.000590832 0.000590832 DU -19.337 14.9275 DUDX -61681 -3761.91 54347 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 1064.2580 1966.6587 3445.7523 950.9680 -37.2743 2843.3672 0.0000 237361.6659 0.0000 247595.3957 0.0000 247595.3957 247595.3957 0.0000 LINE MINIMIZER BRACKET: DX 5.90832e-05 0.000531749 DU -0.0510049 14.9785 DUDX -3761.91 2036.28 54347 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 1063.9858 1966.3962 3445.2088 950.9699 -37.2757 2843.1988 0.0000 237362.8907 0.0000 247595.3745 0.0000 247595.3745 247595.3745 0.0000 LINE MINIMIZER BRACKET: DX 3.83369e-05 2.07463e-05 DU -0.0721922 0.0211873 DUDX -3761.91 0.0975754 2036.28 LINE MINIMIZER REDUCING GRADIENT FROM 132874 TO 132.874 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 1061.6271 1969.8166 3448.1485 949.3290 -37.2714 2845.8186 0.0000 237331.1800 0.0000 247568.6484 0.0000 247568.6484 247568.6484 0.0000 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 1064.5270 1978.5264 3485.3384 950.7630 -37.2632 2850.3701 0.0000 237300.3205 0.0000 247592.5823 0.0000 247592.5823 247592.5823 0.0000 LINE MINIMIZER BRACKET: DX 0.00039265 0.00039265 DU -26.7262 23.9339 DUDX -132874 -3394.06 125120 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 1061.6792 1970.4492 3450.3354 949.3345 -37.2708 2846.1853 0.0000 237328.0563 0.0000 247568.7691 0.0000 247568.7691 247568.7691 0.0000 LINE MINIMIZER BRACKET: DX 0.00039265 3.9265e-05 DU -26.7262 0.120725 DUDX -132874 -3394.06 9506.17 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 1061.6357 1969.9774 3448.6891 949.3274 -37.2713 2845.9129 0.0000 237330.3602 0.0000 247568.6315 0.0000 247568.6315 247568.6315 0.0000 LINE MINIMIZER BRACKET: DX 1.0301e-05 2.8964e-05 DU -0.0168525 0.137577 DUDX -3394.06 -8.86675 9506.17 LINE MINIMIZER REDUCING GRADIENT FROM 149497 TO 149.497 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 1055.8093 1975.5025 3451.4920 949.3284 -37.2515 2845.6717 0.0000 237302.0402 0.0000 247542.5927 0.0000 247542.5927 247542.5927 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 1057.8348 1986.7701 3487.2360 952.0164 -37.2277 2847.3589 0.0000 237274.5895 0.0000 247568.5781 0.0000 247568.5781 247568.5781 0.0000 LINE MINIMIZER BRACKET: DX 0.000348891 0.000348891 DU -26.0388 25.9854 DUDX -149497 118.095 148523 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 1056.0410 1974.6921 3449.7187 949.2068 -37.2536 2845.6106 0.0000 237304.8337 0.0000 247542.8492 0.0000 247542.8492 247542.8492 0.0000 LINE MINIMIZER BRACKET: DX 3.48891e-05 0.000348891 DU -0.256512 25.9854 DUDX -14809.1 118.095 148523 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 1055.8290 1975.4189 3451.2998 949.3150 -37.2517 2845.6647 0.0000 237302.3192 0.0000 247542.5949 0.0000 247542.5949 247542.5949 0.0000 LINE MINIMIZER BRACKET: DX 3.48891e-06 0.000348891 DU -0.00220116 25.9854 DUDX -1374.17 118.095 148523 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 1055.8113 1975.4941 3451.4726 949.3271 -37.2515 2845.6710 0.0000 237302.0683 0.0000 247542.5928 0.0000 247542.5928 247542.5928 0.0000 LINE MINIMIZER BRACKET: DX 3.48891e-07 0.000348891 DU -0.000142515 25.9854 DUDX -31.1253 118.095 148523 LINE MINIMIZER REDUCING GRADIENT FROM 138615 TO 138.615 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 1051.2435 1979.7561 3452.7388 948.8637 -37.2418 2846.9476 0.0000 237276.3220 0.0000 247518.6299 0.0000 247518.6299 247518.6299 0.0000 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 1054.1420 1989.7484 3490.5157 951.4153 -37.2280 2850.3761 0.0000 237251.4910 0.0000 247550.4605 0.0000 247550.4605 247550.4605 0.0000 LINE MINIMIZER BRACKET: DX 0.000376033 0.000376033 DU -23.9629 31.8306 DUDX -138615 10836.6 158079 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 1051.3670 1979.0724 3450.9507 948.7736 -37.2429 2846.7250 0.0000 237278.8552 0.0000 247518.5011 0.0000 247518.5011 247518.5011 0.0000 LINE MINIMIZER BRACKET: DX 0.00033843 3.76033e-05 DU -24.0917 0.128826 DUDX -138615 -4015.09 10836.6 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 1051.3264 1979.2512 3451.3971 948.7950 -37.2426 2846.7829 0.0000 237278.1714 0.0000 247518.4813 0.0000 247518.4813 247518.4813 0.0000 LINE MINIMIZER BRACKET: DX 1.01452e-05 2.74581e-05 DU -0.0197727 0.148598 DUDX -4015.09 -5.94713 10836.6 LINE MINIMIZER REDUCING GRADIENT FROM 119269 TO 119.269 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 1045.0048 1981.5167 3456.6632 948.9204 -37.2185 2845.7083 0.0000 237253.5417 0.0000 247494.1367 0.0000 247494.1367 247494.1367 0.0000 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 1046.0612 1989.7520 3498.1936 952.0238 -37.1905 2846.9068 0.0000 237229.8630 0.0000 247525.6099 0.0000 247525.6099 247525.6099 0.0000 LINE MINIMIZER BRACKET: DX 0.00043664 0.00043664 DU -24.3446 31.4732 DUDX -119269 8012.88 136169 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 1045.3069 1981.0219 3454.5068 948.7738 -37.2210 2845.7154 0.0000 237255.9622 0.0000 247494.0660 0.0000 247494.0660 247494.0660 0.0000 LINE MINIMIZER BRACKET: DX 0.000392976 4.3664e-05 DU -24.4153 0.0706827 DUDX -119269 -4780.55 8012.88 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 1045.1854 1981.1998 3455.2698 948.8251 -37.2201 2845.7101 0.0000 237255.0569 0.0000 247494.0270 0.0000 247494.0270 247494.0270 0.0000 LINE MINIMIZER BRACKET: DX 1.63093e-05 2.73547e-05 DU -0.0390002 0.109683 DUDX -4780.55 -3.42786 8012.88 LINE MINIMIZER REDUCING GRADIENT FROM 131118 TO 131.118 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 1042.0645 1980.9026 3460.9795 946.6340 -37.2013 2845.7226 0.0000 237230.8169 0.0000 247469.9187 0.0000 247469.9187 247469.9187 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 1047.0860 1987.2129 3501.2677 947.3268 -37.1786 2848.1395 0.0000 237207.5745 0.0000 247501.4288 0.0000 247501.4288 247501.4288 0.0000 LINE MINIMIZER BRACKET: DX 0.000398489 0.000398489 DU -24.1083 31.5101 DUDX -131118 9733.85 147926 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 1042.0122 1980.6357 3458.8303 946.7230 -37.2034 2845.6152 0.0000 237233.1968 0.0000 247469.8098 0.0000 247469.8098 247469.8098 0.0000 LINE MINIMIZER BRACKET: DX 0.000358641 3.98489e-05 DU -24.2172 0.108946 DUDX -131118 -4241.52 9733.85 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 1042.0195 1980.7099 3459.4470 946.6929 -37.2028 2845.6453 0.0000 237232.4721 0.0000 247469.7840 0.0000 247469.7840 247469.7840 0.0000 LINE MINIMIZER BRACKET: DX 1.21153e-05 2.77337e-05 DU -0.0257991 0.134745 DUDX -4241.52 10.2472 9733.85 LINE MINIMIZER REDUCING GRADIENT FROM 126579 TO 126.579 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 1039.2199 1983.9229 3460.0103 947.8430 -37.1666 2846.9631 0.0000 237207.7376 0.0000 247448.5301 0.0000 247448.5301 247448.5301 0.0000 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 1044.3253 1993.9936 3502.4986 952.4299 -37.1262 2850.9428 0.0000 237184.0447 0.0000 247491.1088 0.0000 247491.1088 247491.1088 0.0000 LINE MINIMIZER BRACKET: DX 0.000416842 0.000416842 DU -21.2538 42.5786 DUDX -126579 25225.9 179123 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 1039.1405 1982.9184 3457.0399 947.4158 -37.1729 2846.5648 0.0000 237211.7584 0.0000 247447.6648 0.0000 247447.6648 247447.6648 0.0000 LINE MINIMIZER BRACKET: DX 0.000347857 6.89849e-05 DU -22.1192 0.865326 DUDX -126579 -144.203 25225.9 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 1039.1387 1983.0104 3457.2851 947.4543 -37.1723 2846.6014 0.0000 237211.3553 0.0000 247447.6729 0.0000 247447.6729 247447.6729 0.0000 LINE MINIMIZER BRACKET: DX 0.000347857 6.89849e-06 DU -22.1192 0.00810037 DUDX -126579 -144.203 2389.04 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 1039.1402 1982.9275 3457.0639 947.4196 -37.1728 2846.5684 0.0000 237211.7183 0.0000 247447.6650 0.0000 247447.6650 247447.6650 0.0000 LINE MINIMIZER BRACKET: DX 0.000347857 6.89849e-07 DU -22.1192 0.000186838 DUDX -126579 -144.203 109.088 LINE MINIMIZER REDUCING GRADIENT FROM 109163 TO 109.163 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 1034.8468 1984.6386 3469.5496 947.5966 -37.1035 2846.1510 0.0000 237184.2194 0.0000 247429.8984 0.0000 247429.8984 247429.8984 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 1040.3363 1994.2523 3528.2301 951.6184 -37.0298 2848.6084 0.0000 237157.8401 0.0000 247483.8557 0.0000 247483.8557 247483.8557 0.0000 LINE MINIMIZER BRACKET: DX 0.000491954 0.000491954 DU -17.7666 53.9572 DUDX -109163 36884.6 182320 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 1035.0141 1983.4613 3462.0097 947.1894 -37.1214 2845.9901 0.0000 237191.0608 0.0000 247427.6040 0.0000 247427.6040 247427.6040 0.0000 LINE MINIMIZER BRACKET: DX 0.000367668 0.000124286 DU -20.0609 2.29439 DUDX -109163 19.4351 36884.6 LINE MINIMIZER REDUCING GRADIENT FROM 102562 TO 102.562 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 1035.1670 1985.8283 3467.3636 947.4793 -37.0763 2849.4432 0.0000 237161.0190 0.0000 247409.2242 0.0000 247409.2242 247409.2242 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 1045.9931 1996.6374 3518.7197 951.7613 -37.0267 2855.9559 0.0000 237132.1761 0.0000 247464.2168 0.0000 247464.2168 247464.2168 0.0000 LINE MINIMIZER BRACKET: DX 0.000537147 0.000537147 DU -18.3799 54.9926 DUDX -102562 34138.3 170514 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 1034.1357 1984.4468 3461.7013 947.0316 -37.0880 2848.3000 0.0000 237168.4073 0.0000 247406.9348 0.0000 247406.9348 247406.9348 0.0000 LINE MINIMIZER BRACKET: DX 0.000403016 0.000134131 DU -20.6692 2.28933 DUDX -102562 -1.02859 34138.3 LINE MINIMIZER REDUCING GRADIENT FROM 108681 TO 108.681 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 1034.9240 1985.9334 3476.2584 948.1021 -37.0346 2847.1884 0.0000 237134.7855 0.0000 247390.1573 0.0000 247390.1573 247390.1573 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 1045.6490 1996.5861 3541.9820 953.6245 -36.9770 2849.3929 0.0000 237102.4408 0.0000 247452.6984 0.0000 247452.6984 247452.6984 0.0000 LINE MINIMIZER BRACKET: DX 0.000520616 0.000520616 DU -16.7775 62.5411 DUDX -108681 44181.6 195604 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 1033.6836 1984.5633 3466.7478 947.3350 -37.0505 2847.1750 0.0000 237144.3749 0.0000 247386.8290 0.0000 247386.8290 247386.8290 0.0000 LINE MINIMIZER BRACKET: DX 0.000370097 0.000150519 DU -20.1058 3.32828 DUDX -108681 26.512 44181.6 LINE MINIMIZER REDUCING GRADIENT FROM 106952 TO 106.952 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 1037.4146 1989.8075 3475.6013 946.0987 -37.0301 2851.3980 0.0000 237107.3093 0.0000 247370.5992 0.0000 247370.5992 247370.5992 0.0000 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 1053.2871 2004.5030 3538.3160 949.2941 -37.0047 2858.9941 0.0000 237071.6436 0.0000 247439.0332 0.0000 247439.0332 247439.0332 0.0000 LINE MINIMIZER BRACKET: DX 0.000544424 0.000544424 DU -16.2298 68.4339 DUDX -106952 47685.9 203793 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 1034.9804 1987.1869 3467.1659 946.0074 -37.0369 2849.7478 0.0000 237118.5638 0.0000 247366.6153 0.0000 247366.6153 247366.6153 0.0000 LINE MINIMIZER BRACKET: DX 0.000376925 0.000167499 DU -20.2137 3.9839 DUDX -106952 -101.384 47685.9 LINE MINIMIZER REDUCING GRADIENT FROM 109748 TO 109.748 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 1040.7074 1992.5593 3479.9757 949.3096 -36.9895 2852.1535 0.0000 237077.5945 0.0000 247355.3105 0.0000 247355.3105 247355.3105 0.0000 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 1058.4499 2008.0296 3558.5213 957.9690 -36.9371 2858.3889 0.0000 237038.1991 0.0000 247442.6207 0.0000 247442.6207 247442.6207 0.0000 LINE MINIMIZER BRACKET: DX 0.000547387 0.000547387 DU -11.3048 87.3102 DUDX -109748 69117.3 249663 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 1037.0856 1989.2968 3467.3111 947.4088 -37.0083 2850.7818 0.0000 237093.1822 0.0000 247348.0579 0.0000 247348.0579 247348.0579 0.0000 LINE MINIMIZER BRACKET: DX 0.000336659 0.000210728 DU -18.5574 7.25262 DUDX -109748 -208.993 69117.3 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 1037.3679 1989.5558 3468.1392 947.5632 -37.0065 2850.8937 0.0000 237091.6130 0.0000 247348.1263 0.0000 247348.1263 247348.1263 0.0000 LINE MINIMIZER BRACKET: DX 0.000336659 2.10728e-05 DU -18.5574 0.068413 DUDX -109748 -208.993 6702.13 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 1037.1130 1989.3221 3467.3896 947.4238 -37.0082 2850.7927 0.0000 237093.0241 0.0000 247348.0571 0.0000 247348.0571 247348.0571 0.0000 LINE MINIMIZER BRACKET: DX 2.10728e-06 1.89655e-05 DU -0.000758048 0.069171 DUDX -208.993 481.869 6702.13 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 1037.1051 1989.3148 3467.3670 947.4195 -37.0082 2850.7896 0.0000 237093.0697 0.0000 247348.0576 0.0000 247348.0576 247348.0576 0.0000 LINE MINIMIZER BRACKET: DX 6.03277e-07 1.89655e-05 DU -0.000422176 0.069171 DUDX 284.082 481.869 6702.13 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 1037.1130 1989.3221 3467.3896 947.4238 -37.0082 2850.7927 0.0000 237093.0241 0.0000 247348.0571 0.0000 247348.0571 247348.0571 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 97822 TO 97.822 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 1039.8051 1993.1160 3476.2521 949.6839 -36.9822 2855.3724 0.0000 237051.6541 0.0000 247328.9014 0.0000 247328.9014 247328.9014 0.0000 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 1052.6049 2005.7626 3531.9489 956.3123 -36.9521 2863.3738 0.0000 237011.7449 0.0000 247384.7953 0.0000 247384.7953 247384.7953 0.0000 LINE MINIMIZER BRACKET: DX 0.000578459 0.000578459 DU -19.1557 55.8939 DUDX -97822 31681.5 161645 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 1038.2155 1991.3711 3469.7621 948.7270 -36.9889 2853.9424 0.0000 237061.6344 0.0000 247326.6638 0.0000 247326.6638 247326.6638 0.0000 LINE MINIMIZER BRACKET: DX 0.000437044 0.000141415 DU -21.3934 2.23767 DUDX -97822 -26.9847 31681.5 LINE MINIMIZER REDUCING GRADIENT FROM 111166 TO 111.166 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 1039.2055 1995.5597 3479.2354 947.3297 -36.9625 2861.4247 0.0000 237020.3297 0.0000 247306.1222 0.0000 247306.1222 247306.1222 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 1049.8795 2008.2030 3530.5072 949.6564 -36.9318 2872.0115 0.0000 236980.4332 0.0000 247353.7589 0.0000 247353.7589 247353.7589 0.0000 LINE MINIMIZER BRACKET: DX 0.000491136 0.000491136 DU -20.5416 47.6367 DUDX -111166 27576.2 166358 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 1038.2410 1994.0551 3474.0195 947.3109 -36.9681 2859.6949 0.0000 237028.4245 0.0000 247304.7779 0.0000 247304.7779 247304.7779 0.0000 LINE MINIMIZER BRACKET: DX 0.00039356 9.75757e-05 DU -21.8859 1.34432 DUDX -111166 -14.6284 27576.2 LINE MINIMIZER REDUCING GRADIENT FROM 102853 TO 102.853 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 1039.1218 2002.2938 3484.7405 946.5061 -36.9515 2869.2979 0.0000 236986.5694 0.0000 247291.5779 0.0000 247291.5779 247291.5779 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 1050.3687 2019.3599 3545.9462 949.9705 -36.9309 2881.9898 0.0000 236946.1343 0.0000 247356.8384 0.0000 247356.8384 247356.8384 0.0000 LINE MINIMIZER BRACKET: DX 0.00051571 0.00051571 DU -13.1999 65.2605 DUDX -102853 51098 201349 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 1037.6835 1998.5699 3475.4550 946.2975 -36.9575 2865.7619 0.0000 237000.3559 0.0000 247287.1663 0.0000 247287.1663 247287.1663 0.0000 LINE MINIMIZER BRACKET: DX 0.000343911 0.000171798 DU -17.6116 4.41161 DUDX -102853 195.249 51098 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 1037.5332 1997.9420 3474.2768 946.3128 -36.9586 2865.0948 0.0000 237003.1345 0.0000 247287.3355 0.0000 247287.3355 247287.3355 0.0000 LINE MINIMIZER BRACKET: DX 3.43911e-05 0.000171798 DU -0.169183 4.41161 DUDX -10043.3 195.249 51098 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 1037.6664 1998.5054 3475.3269 946.2982 -36.9576 2865.6946 0.0000 237000.6331 0.0000 247287.1670 0.0000 247287.1670 247287.1670 0.0000 LINE MINIMIZER BRACKET: DX 3.43911e-06 0.000171798 DU -0.00072298 4.41161 DUDX -827.898 195.249 51098 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 1037.6794 1998.5543 3475.4239 946.2976 -36.9575 2865.7456 0.0000 237000.4219 0.0000 247287.1654 0.0000 247287.1654 247287.1654 0.0000 LINE MINIMIZER BRACKET: DX 2.61108e-06 8.28027e-07 DU -0.00160085 0.000877872 DUDX -827.898 -51.0776 195.249 LINE MINIMIZER REDUCING GRADIENT FROM 89726.3 TO 89.7263 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 1038.0886 2009.1721 3484.3940 950.0374 -36.9238 2874.5079 0.0000 236958.7765 0.0000 247278.0526 0.0000 247278.0526 247278.0526 0.0000 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 1049.7856 2028.2235 3549.5469 958.1945 -36.8867 2886.3710 0.0000 236918.5605 0.0000 247353.7952 0.0000 247353.7952 247353.7952 0.0000 LINE MINIMIZER BRACKET: DX 0.000577479 0.000577479 DU -9.11281 75.7426 DUDX -89726.3 58139.1 203599 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 1036.5880 2003.9933 3474.0745 948.0363 -36.9375 2870.6995 0.0000 236974.9840 0.0000 247271.4381 0.0000 247271.4381 247271.4381 0.0000 LINE MINIMIZER BRACKET: DX 0.00035038 0.000227099 DU -15.7273 6.61449 DUDX -89726.3 35.0726 58139.1 LINE MINIMIZER REDUCING GRADIENT FROM 88721.6 TO 88.7216 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 1037.9050 2009.2976 3480.7732 951.0788 -36.9117 2879.3093 0.0000 236934.5985 0.0000 247256.0507 0.0000 247256.0507 247256.0507 0.0000 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 1049.0492 2022.3361 3530.7306 957.7935 -36.8823 2890.7262 0.0000 236895.6392 0.0000 247309.3924 0.0000 247309.3924 247309.3924 0.0000 LINE MINIMIZER BRACKET: DX 0.000569319 0.000569319 DU -15.3874 53.3417 DUDX -88721.6 34046.3 152597 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 1036.5547 2007.0441 3474.4437 949.8602 -36.9193 2876.6322 0.0000 236945.7128 0.0000 247253.3284 0.0000 247253.3284 247253.3284 0.0000 LINE MINIMIZER BRACKET: DX 0.000410633 0.000158686 DU -18.1097 2.72232 DUDX -88721.6 211.442 34046.3 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 1036.3291 2006.5586 3473.3610 949.5914 -36.9212 2875.9746 0.0000 236948.6069 0.0000 247253.5005 0.0000 247253.5005 247253.5005 0.0000 LINE MINIMIZER BRACKET: DX 4.10633e-05 0.000158686 DU -0.172075 2.72232 DUDX -8596.45 211.442 34046.3 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 1036.5299 2006.9937 3474.3251 949.8324 -36.9195 2876.5658 0.0000 236946.0014 0.0000 247253.3288 0.0000 247253.3288 247253.3288 0.0000 LINE MINIMIZER BRACKET: DX 4.10633e-06 0.000158686 DU -0.000445396 2.72232 DUDX -668.402 211.442 34046.3 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 1036.5464 2007.0274 3474.4042 949.8510 -36.9193 2876.6102 0.0000 236945.8078 0.0000 247253.3277 0.0000 247253.3277 247253.3277 0.0000 LINE MINIMIZER BRACKET: DX 2.7493e-06 1.35703e-06 DU -0.0011231 0.000677709 DUDX -668.402 -79.3052 211.442 LINE MINIMIZER REDUCING GRADIENT FROM 100472 TO 100.472 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 1036.9768 2012.6444 3480.2659 951.2728 -36.8848 2883.1227 0.0000 236907.8863 0.0000 247235.2840 0.0000 247235.2840 247235.2840 0.0000 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 1045.0972 2025.5607 3526.1149 956.1681 -36.8467 2892.3887 0.0000 236871.3570 0.0000 247279.8399 0.0000 247279.8399 247279.8399 0.0000 LINE MINIMIZER BRACKET: DX 0.00048917 0.00048917 DU -18.0437 44.5559 DUDX -100472 27022.3 155139 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 1036.2491 2010.8490 3475.6939 950.6824 -36.8924 2881.5208 0.0000 236915.7878 0.0000 247233.8906 0.0000 247233.8906 247233.8906 0.0000 LINE MINIMIZER BRACKET: DX 0.000385753 0.000103417 DU -19.4371 1.39336 DUDX -100472 -74.1447 27022.3 LINE MINIMIZER REDUCING GRADIENT FROM 102628 TO 102.628 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 1035.6413 2013.8102 3487.5571 948.8274 -36.8520 2885.0274 0.0000 236881.0361 0.0000 247215.0475 0.0000 247215.0475 247215.0475 0.0000 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 1042.3886 2023.9535 3534.9330 950.0649 -36.8077 2891.2021 0.0000 236847.6362 0.0000 247253.3707 0.0000 247253.3707 247253.3707 0.0000 LINE MINIMIZER BRACKET: DX 0.000462887 0.000462887 DU -18.8431 38.3233 DUDX -102628 21141.4 144309 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 1035.2298 2012.7962 3482.9956 948.9252 -36.8592 2884.2429 0.0000 236886.8802 0.0000 247214.2106 0.0000 247214.2106 247214.2106 0.0000 LINE MINIMIZER BRACKET: DX 0.000383775 7.91123e-05 DU -19.6801 0.836928 DUDX -102628 21.2041 21141.4 LINE MINIMIZER REDUCING GRADIENT FROM 92005.6 TO 92.0056 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 1036.2258 2017.5369 3488.4662 950.7560 -36.8171 2886.9479 0.0000 236856.3592 0.0000 247199.4749 0.0000 247199.4749 247199.4749 0.0000 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 1045.6479 2029.1631 3533.4654 955.9498 -36.7711 2892.3267 0.0000 236827.1492 0.0000 247246.9311 0.0000 247246.9311 247246.9311 0.0000 LINE MINIMIZER BRACKET: DX 0.000497378 0.000497378 DU -14.7357 47.4562 DUDX -92005.6 32837.9 158017 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 1035.1547 2015.6249 3483.1917 949.9486 -36.8286 2885.9839 0.0000 236864.2552 0.0000 247197.3304 0.0000 247197.3304 247197.3304 0.0000 LINE MINIMIZER BRACKET: DX 0.000366641 0.000130737 DU -16.8801 2.14443 DUDX -92005.6 -25.9112 32837.9 LINE MINIMIZER REDUCING GRADIENT FROM 78900.3 TO 78.9003 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 1038.3110 2021.8832 3488.3342 954.0301 -36.7624 2883.2182 0.0000 236836.3181 0.0000 247185.3324 0.0000 247185.3324 247185.3324 0.0000 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 1051.2588 2035.5073 3533.1399 961.7630 -36.6921 2883.0453 0.0000 236809.6518 0.0000 247237.6739 0.0000 247237.6739 247237.6739 0.0000 LINE MINIMIZER BRACKET: DX 0.000561564 0.000561564 DU -11.998 52.3415 DUDX -78900.3 36064.2 150152 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 1036.2698 2019.1270 3482.4135 952.3547 -36.7836 2883.8137 0.0000 236844.9537 0.0000 247182.1489 0.0000 247182.1489 247182.1489 0.0000 LINE MINIMIZER BRACKET: DX 0.000385241 0.000176324 DU -15.1816 3.18355 DUDX -78900.3 37.2595 36064.2 LINE MINIMIZER REDUCING GRADIENT FROM 77515.9 TO 77.5159 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 1042.4820 2023.9469 3488.6032 949.5159 -36.7473 2882.4949 0.0000 236820.1863 0.0000 247170.4820 0.0000 247170.4820 247170.4820 0.0000 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 1056.6158 2035.6225 3535.3646 950.1608 -36.7067 2883.8068 0.0000 236796.6733 0.0000 247221.5370 0.0000 247221.5370 247221.5370 0.0000 LINE MINIMIZER BRACKET: DX 0.000559017 0.000559017 DU -11.6669 51.055 DUDX -77515.9 35513.4 146864 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 1039.6737 2021.6917 3482.2234 950.0306 -36.7592 2882.6336 0.0000 236827.8515 0.0000 247167.3452 0.0000 247167.3452 247167.3452 0.0000 LINE MINIMIZER BRACKET: DX 0.000382968 0.000176049 DU -14.8037 3.13683 DUDX -77515.9 90.2933 35513.4 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 1039.1665 2021.2909 3481.3722 950.1885 -36.7617 2882.6978 0.0000 236829.5353 0.0000 247167.4896 0.0000 247167.4896 247167.4896 0.0000 LINE MINIMIZER BRACKET: DX 3.82968e-05 0.000176049 DU -0.144441 3.13683 DUDX -7638.07 90.2933 35513.4 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 1039.6213 2021.6501 3482.1296 950.0456 -36.7594 2882.6395 0.0000 236828.0199 0.0000 247167.3466 0.0000 247167.3466 247167.3466 0.0000 LINE MINIMIZER BRACKET: DX 3.82968e-06 0.000176049 DU -0.00145965 3.13683 DUDX -682.188 90.2933 35513.4 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 1039.6684 2021.6875 3482.2139 950.0321 -36.7592 2882.6342 0.0000 236827.8680 0.0000 247167.3449 0.0000 247167.3449 247167.3449 0.0000 LINE MINIMIZER BRACKET: DX 3.44671e-06 3.82968e-07 DU -0.00173379 0.000274139 DUDX -682.188 13.053 90.2933 LINE MINIMIZER REDUCING GRADIENT FROM 87168.4 TO 87.1684 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 1042.1356 2021.8951 3493.2426 950.5208 -36.7109 2875.4408 0.0000 236804.9790 0.0000 247151.5030 0.0000 247151.5030 247151.5030 0.0000 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 1051.7800 2028.7148 3537.5012 953.7650 -36.6578 2870.6790 0.0000 236783.3268 0.0000 247189.1089 0.0000 247189.1089 247189.1089 0.0000 LINE MINIMIZER BRACKET: DX 0.00049156 0.00049156 DU -15.8419 37.6059 DUDX -87168.4 22488.8 130019 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 1041.0453 2021.3147 3488.2221 950.1943 -36.7212 2876.7249 0.0000 236809.5826 0.0000 247150.3628 0.0000 247150.3628 247150.3628 0.0000 LINE MINIMIZER BRACKET: DX 0.000390543 0.000101017 DU -16.9821 1.14028 DUDX -87168.4 74.9586 22488.8 LINE MINIMIZER REDUCING GRADIENT FROM 93745.9 TO 93.7459 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 1044.1009 2023.6223 3492.4467 950.5626 -36.6873 2872.4429 0.0000 236789.0255 0.0000 247135.5135 0.0000 247135.5135 247135.5135 0.0000 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 1053.9092 2032.4805 3531.7612 953.9468 -36.6484 2870.6716 0.0000 236769.6967 0.0000 247175.8176 0.0000 247175.8176 247175.8176 0.0000 LINE MINIMIZER BRACKET: DX 0.000452885 0.000452885 DU -14.8492 40.3041 DUDX -93745.9 28163.4 149746 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 1042.8003 2022.5080 3488.3364 950.2086 -36.6956 2873.2154 0.0000 236793.6658 0.0000 247134.0389 0.0000 247134.0389 247134.0389 0.0000 LINE MINIMIZER BRACKET: DX 0.000348255 0.000104631 DU -16.3238 1.47463 DUDX -93745.9 9.19962 28163.4 LINE MINIMIZER REDUCING GRADIENT FROM 83094 TO 83.094 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 1046.0558 2023.6788 3493.3147 950.7307 -36.6504 2867.1152 0.0000 236775.7792 0.0000 247120.0240 0.0000 247120.0240 247120.0240 0.0000 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 1056.4556 2030.9563 3531.7509 954.1308 -36.6004 2863.4387 0.0000 236759.0395 0.0000 247159.1714 0.0000 247159.1714 247159.1714 0.0000 LINE MINIMIZER BRACKET: DX 0.00048648 0.00048648 DU -14.015 39.1475 DUDX -83094 25661.1 135439 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 1044.6501 2022.8536 3489.1374 950.3493 -36.6614 2868.3391 0.0000 236779.8892 0.0000 247118.5574 0.0000 247118.5574 247118.5574 0.0000 LINE MINIMIZER BRACKET: DX 0.000371888 0.000114592 DU -15.4815 1.46659 DUDX -83094 -54.853 25661.1 LINE MINIMIZER REDUCING GRADIENT FROM 76873.4 TO 76.8734 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 1045.8621 2022.5884 3494.4806 953.3156 -36.6352 2862.9755 0.0000 236763.0666 0.0000 247105.6536 0.0000 247105.6536 247105.6536 0.0000 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 1054.5246 2028.4987 3531.4576 958.9776 -36.6042 2859.8941 0.0000 236747.3065 0.0000 247144.0548 0.0000 247144.0548 247144.0548 0.0000 LINE MINIMIZER BRACKET: DX 0.000501962 0.000501962 DU -12.9038 38.4012 DUDX -76873.4 25449.7 127444 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 0.0211609 s/step 0.244918 days/ns 89.5117 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 1044.8673 2022.0783 3490.1818 952.3255 -36.6422 2864.1015 0.0000 236767.1526 0.0000 247104.0647 0.0000 247104.0647 247104.0647 0.0000 LINE MINIMIZER BRACKET: DX 0.000377102 0.00012486 DU -14.4926 1.58884 DUDX -76873.4 3.65852 25449.7 LINE MINIMIZER REDUCING GRADIENT FROM 73423.3 TO 73.4233 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 1045.3015 2024.5870 3495.1660 949.4114 -36.6018 2862.3951 0.0000 236750.5876 0.0000 247090.8468 0.0000 247090.8468 247090.8468 0.0000 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 1052.1208 2032.8186 3529.9164 949.1237 -36.5571 2862.8921 0.0000 236735.0278 0.0000 247125.3423 0.0000 247125.3423 247125.3423 0.0000 LINE MINIMIZER BRACKET: DX 0.000503532 0.000503532 DU -13.2179 34.4955 DUDX -73423.3 21049.2 116032 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 1044.6534 2023.5344 3491.4848 949.8327 -36.6112 2862.5890 0.0000 236754.1865 0.0000 247089.6695 0.0000 247089.6695 247089.6695 0.0000 LINE MINIMIZER BRACKET: DX 0.000391492 0.000112041 DU -14.3952 1.17728 DUDX -73423.3 -34.6845 21049.2 LINE MINIMIZER REDUCING GRADIENT FROM 73735.9 TO 73.7359 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 1043.6680 2024.6836 3497.7341 950.3397 -36.5624 2859.6240 0.0000 236736.0027 0.0000 247075.4895 0.0000 247075.4895 247075.4895 0.0000 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 1048.6088 2031.2142 3530.3728 953.0605 -36.5099 2858.7686 0.0000 236718.7966 0.0000 247104.3116 0.0000 247104.3116 247104.3116 0.0000 LINE MINIMIZER BRACKET: DX 0.000484834 0.000484834 DU -14.18 28.8221 DUDX -73735.9 15175.8 103636 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 1043.4177 2024.1070 3494.7852 950.0964 -36.5710 2859.9853 0.0000 236739.0396 0.0000 247074.8601 0.0000 247074.8601 247074.8601 0.0000 LINE MINIMIZER BRACKET: DX 0.000402019 8.28145e-05 DU -14.8095 0.62944 DUDX -73735.9 16.7386 15175.8 LINE MINIMIZER REDUCING GRADIENT FROM 77000.2 TO 77.0002 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 1042.8700 2028.6936 3494.7105 951.7150 -36.5264 2860.1445 0.0000 236719.7989 0.0000 247061.4061 0.0000 247061.4061 247061.4061 0.0000 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 1047.6268 2038.1227 3522.1187 955.6575 -36.4779 2862.4762 0.0000 236701.5247 0.0000 247091.0488 0.0000 247091.0488 247091.0488 0.0000 LINE MINIMIZER BRACKET: DX 0.000453069 0.000453069 DU -13.454 29.6427 DUDX -77000.2 17796 113068 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 1042.5708 2027.4665 3492.6302 951.2347 -36.5350 2859.9550 0.0000 236723.3310 0.0000 247060.6532 0.0000 247060.6532 247060.6532 0.0000 LINE MINIMIZER BRACKET: DX 0.000368182 8.48875e-05 DU -14.2069 0.752917 DUDX -77000.2 -42.5902 17796 LINE MINIMIZER REDUCING GRADIENT FROM 75242.8 TO 75.2428 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 1042.8044 2031.8913 3498.6483 950.3917 -36.4791 2858.1220 0.0000 236702.8937 0.0000 247048.2724 0.0000 247048.2724 247048.2724 0.0000 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 1048.8134 2041.2909 3532.1477 951.9286 -36.4194 2858.5597 0.0000 236683.4143 0.0000 247079.7353 0.0000 247079.7353 247079.7353 0.0000 LINE MINIMIZER BRACKET: DX 0.000457735 0.000457735 DU -12.3807 31.4628 DUDX -75242.8 21004.6 116292 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 1042.2641 2030.5004 3494.9584 950.3724 -36.4916 2858.3366 0.0000 236707.2789 0.0000 247047.2192 0.0000 247047.2192 247047.2192 0.0000 LINE MINIMIZER BRACKET: DX 0.000357693 0.000100042 DU -13.434 1.05325 DUDX -75242.8 43.6783 21004.6 LINE MINIMIZER REDUCING GRADIENT FROM 74861.9 TO 74.8619 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 1043.8298 2034.4549 3497.6383 949.2335 -36.4545 2859.4595 0.0000 236686.1525 0.0000 247034.3139 0.0000 247034.3139 247034.3139 0.0000 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 1051.4132 2043.4370 3526.7432 950.3929 -36.4139 2862.9336 0.0000 236665.9948 0.0000 247064.5008 0.0000 247064.5008 247064.5008 0.0000 LINE MINIMIZER BRACKET: DX 0.000459057 0.000459057 DU -12.9053 30.1869 DUDX -74861.9 18719.8 112932 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 1043.0392 2033.2631 3494.9859 949.2767 -36.4622 2859.0564 0.0000 236690.2973 0.0000 247033.4562 0.0000 247033.4562 247033.4562 0.0000 LINE MINIMIZER BRACKET: DX 0.00036731 9.1747e-05 DU -13.7629 0.857654 DUDX -74861.9 -26.1562 18719.8 LINE MINIMIZER REDUCING GRADIENT FROM 71051.2 TO 71.0512 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 1042.0622 2035.0337 3501.7781 949.9708 -36.3900 2860.3881 0.0000 236668.1044 0.0000 247020.9474 0.0000 247020.9474 247020.9474 0.0000 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 1046.8765 2042.0274 3536.4562 953.1394 -36.3144 2864.3893 0.0000 236646.9197 0.0000 247053.4941 0.0000 247053.4941 247053.4941 0.0000 LINE MINIMIZER BRACKET: DX 0.000491886 0.000491886 DU -12.5088 32.5467 DUDX -71051.2 20273 112173 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 1041.7819 2034.1915 3497.8584 949.6030 -36.4063 2859.8749 0.0000 236672.9392 0.0000 247019.8426 0.0000 247019.8426 247019.8426 0.0000 LINE MINIMIZER BRACKET: DX 0.000382791 0.000109095 DU -13.6136 1.1048 DUDX -71051.2 -25.3328 20273 LINE MINIMIZER REDUCING GRADIENT FROM 71387.3 TO 71.3873 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 1041.4091 2035.4087 3501.9285 952.1530 -36.3429 2863.9640 0.0000 236649.7670 0.0000 247008.2874 0.0000 247008.2874 247008.2874 0.0000 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 1048.2276 2042.5741 3535.6512 957.1693 -36.2762 2871.0995 0.0000 236627.6964 0.0000 247046.1419 0.0000 247046.1419 247046.1419 0.0000 LINE MINIMIZER BRACKET: DX 0.000508152 0.000508152 DU -11.5552 37.8545 DUDX -71387.3 25882.5 123124 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 1040.8076 2034.5063 3497.9281 951.2327 -36.3601 2862.5947 0.0000 236655.8269 0.0000 247006.5360 0.0000 247006.5360 247006.5360 0.0000 LINE MINIMIZER BRACKET: DX 0.000372903 0.000135249 DU -13.3066 1.75135 DUDX -71387.3 5.48623 25882.5 LINE MINIMIZER REDUCING GRADIENT FROM 65498.7 TO 65.4987 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 1043.4035 2037.6506 3506.8570 952.2383 -36.3084 2866.5108 0.0000 236630.5796 0.0000 247000.9314 0.0000 247000.9314 247000.9314 0.0000 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 1053.8625 2048.0467 3558.9848 956.8487 -36.2526 2873.8353 0.0000 236606.6396 0.0000 247061.9650 0.0000 247061.9650 247061.9650 0.0000 LINE MINIMIZER BRACKET: DX 0.00059353 0.00059353 DU -5.60462 61.0336 DUDX -65498.7 46753.9 158779 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 1041.3725 2035.4675 3497.8598 951.3806 -36.3304 2864.4873 0.0000 236640.9251 0.0000 246995.1623 0.0000 246995.1623 246995.1623 0.0000 LINE MINIMIZER BRACKET: DX 0.000346631 0.000246899 DU -11.3737 5.76912 DUDX -65498.7 -29.2268 46753.9 LINE MINIMIZER REDUCING GRADIENT FROM 63009.9 TO 63.0099 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 1047.0586 2036.8919 3512.1998 951.4358 -36.2989 2866.0389 0.0000 236611.9672 0.0000 246989.2932 0.0000 246989.2932 246989.2932 0.0000 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 1062.9883 2047.5473 3569.8162 955.5791 -36.2621 2871.6244 0.0000 236584.6556 0.0000 247055.9489 0.0000 247055.9489 247055.9489 0.0000 LINE MINIMIZER BRACKET: DX 0.000683395 0.000683395 DU -5.86906 66.6556 DUDX -63009.9 45161 149338 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 1043.4334 2035.1755 3500.7036 950.9127 -36.3128 2864.9149 0.0000 236623.9329 0.0000 246982.7602 0.0000 246982.7602 246982.7602 0.0000 LINE MINIMIZER BRACKET: DX 0.000396294 0.000287101 DU -12.4021 6.533 DUDX -63009.9 213.208 45161 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 1043.0738 2035.0660 3499.7318 950.8973 -36.3146 2864.8142 0.0000 236625.6072 0.0000 246982.8757 0.0000 246982.8757 246982.8757 0.0000 LINE MINIMIZER BRACKET: DX 3.96294e-05 0.000287101 DU -0.115418 6.533 DUDX -6050.77 213.208 45161 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 1043.3959 2035.1632 3500.5996 950.9105 -36.3129 2864.9043 0.0000 236624.1001 0.0000 246982.7607 0.0000 246982.7607 246982.7607 0.0000 LINE MINIMIZER BRACKET: DX 3.96294e-06 0.000287101 DU -0.000460842 6.533 DUDX -412.569 213.208 45161 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 1043.4212 2035.1715 3500.6698 950.9120 -36.3128 2864.9115 0.0000 236623.9879 0.0000 246982.7610 0.0000 246982.7610 246982.7610 0.0000 LINE MINIMIZER BRACKET: DX 1.28216e-06 0.000287101 DU -0.000762083 6.533 DUDX 10.7615 213.208 45161 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 1043.4334 2035.1755 3500.7036 950.9127 -36.3128 2864.9149 0.0000 236623.9329 0.0000 246982.7602 0.0000 246982.7602 246982.7602 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 67668 TO 67.668 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 1053.7586 2037.4791 3509.6672 955.3639 -36.2739 2867.4005 0.0000 236592.2587 0.0000 246979.6541 0.0000 246979.6541 246979.6541 0.0000 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 1076.9945 2051.4624 3573.5975 964.7566 -36.2282 2874.9407 0.0000 236562.7829 0.0000 247068.3065 0.0000 247068.3065 247068.3065 0.0000 LINE MINIMIZER BRACKET: DX 0.000720256 0.000720256 DU -3.10615 88.6524 DUDX -67668 59280.2 186983 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 1047.3727 2034.9620 3498.6162 952.6739 -36.2929 2865.6358 0.0000 236606.7504 0.0000 246969.7181 0.0000 246969.7181 246969.7181 0.0000 LINE MINIMIZER BRACKET: DX 0.00038455 0.000335706 DU -13.0422 9.93604 DUDX -67668 -70.2568 59280.2 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 1047.8871 2035.1001 3499.1806 952.8946 -36.2911 2865.7640 0.0000 236605.2809 0.0000 246969.8163 0.0000 246969.8163 246969.8163 0.0000 LINE MINIMIZER BRACKET: DX 0.00038455 3.35706e-05 DU -13.0422 0.0982171 DUDX -67668 -70.2568 5856.15 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 1047.4229 2034.9747 3498.6672 952.6955 -36.2927 2865.6481 0.0000 236606.6037 0.0000 246969.7194 0.0000 246969.7194 246969.7194 0.0000 LINE MINIMIZER BRACKET: DX 0.00038455 3.35706e-06 DU -13.0422 0.00131741 DUDX -67668 -70.2568 522.229 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 1047.3777 2034.9633 3498.6212 952.6761 -36.2929 2865.6370 0.0000 236606.7362 0.0000 246969.7185 0.0000 246969.7185 246969.7185 0.0000 LINE MINIMIZER BRACKET: DX 0.00038455 3.35706e-07 DU -13.0422 0.000482102 DUDX -67668 -70.2568 -11.0024 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 1047.3727 2034.9620 3498.6162 952.6739 -36.2929 2865.6358 0.0000 236606.7504 0.0000 246969.7181 0.0000 246969.7181 246969.7181 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 65501.7 TO 65.5017 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 1056.9954 2036.4751 3525.3372 955.7118 -36.2292 2865.0545 0.0000 236572.9376 0.0000 246976.2823 0.0000 246976.2823 246976.2823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000855144 DU 0 6.56429 DUDX -65501.7 -65501.7 81000 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 1049.7524 2033.6973 3500.9819 953.1278 -36.2655 2864.6281 0.0000 236591.2521 0.0000 246957.1740 0.0000 246957.1740 246957.1740 0.0000 LINE MINIMIZER BRACKET: DX 0.00038272 0.000472423 DU -12.544 19.1083 DUDX -65501.7 -43.6474 81000 LINE MINIMIZER REDUCING GRADIENT FROM 62197.9 TO 62.1979 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 1056.6476 2033.8691 3528.4094 960.2408 -36.2293 2862.9940 0.0000 236560.2477 0.0000 246966.1792 0.0000 246966.1792 246966.1792 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000917602 DU 0 9.00518 DUDX -62197.9 -62197.9 82028.3 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 1050.6009 2031.7121 3502.7880 955.3291 -36.2513 2863.1774 0.0000 236577.4749 0.0000 246944.8312 0.0000 246944.8312 246944.8312 0.0000 LINE MINIMIZER BRACKET: DX 0.000396275 0.000521327 DU -12.3428 21.348 DUDX -62197.9 -58.9101 82028.3 LINE MINIMIZER REDUCING GRADIENT FROM 68585 TO 68.585 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 1059.2786 2036.7898 3524.5439 960.6878 -36.2090 2859.3405 0.0000 236549.5270 0.0000 246953.9585 0.0000 246953.9585 246953.9585 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000823627 DU 0 9.12729 DUDX -68585 -68585 91074.4 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 1052.0730 2031.8135 3502.4244 956.7575 -36.2345 2860.7448 0.0000 236565.0656 0.0000 246932.6442 0.0000 246932.6442 246932.6442 0.0000 LINE MINIMIZER BRACKET: DX 0.000354529 0.000469098 DU -12.187 21.3143 DUDX -68585 -103.17 91074.4 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 1052.5231 2032.0625 3503.4761 957.0458 -36.2321 2860.5106 0.0000 236563.4658 0.0000 246932.8518 0.0000 246932.8518 246932.8518 0.0000 LINE MINIMIZER BRACKET: DX 0.000354529 4.69098e-05 DU -12.187 0.207546 DUDX -68585 -103.17 8988.6 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 1052.1153 2031.8359 3502.5179 956.7853 -36.2343 2860.7204 0.0000 236564.9050 0.0000 246932.6456 0.0000 246932.6456 246932.6456 0.0000 LINE MINIMIZER BRACKET: DX 0.000354529 4.69098e-06 DU -12.187 0.00143509 DUDX -68585 -103.17 805.699 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 1052.0783 2031.8163 3502.4360 956.7610 -36.2345 2860.7417 0.0000 236565.0447 0.0000 246932.6435 0.0000 246932.6435 246932.6435 0.0000 LINE MINIMIZER BRACKET: DX 5.91509e-07 4.09947e-06 DU -0.000704478 0.00213957 DUDX -103.17 11.425 805.699 LINE MINIMIZER REDUCING GRADIENT FROM 60220.1 TO 60.2201 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 1056.7032 2039.9898 3533.3715 958.4855 -36.2366 2856.8881 0.0000 236540.1599 0.0000 246949.3614 0.0000 246949.3614 246949.3614 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000928343 DU 0 16.7179 DUDX -60220.1 -60220.1 95749.6 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 1052.0502 2032.9098 3503.1645 956.4327 -36.2366 2858.5015 0.0000 236555.1031 0.0000 246921.9251 0.0000 246921.9251 246921.9251 0.0000 LINE MINIMIZER BRACKET: DX 0.000357319 0.000571025 DU -10.7184 27.4363 DUDX -60220.1 158.121 95749.6 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 1051.9518 2032.6850 3502.4571 956.4094 -36.2365 2858.6833 0.0000 236556.0766 0.0000 246922.0267 0.0000 246922.0267 246922.0267 0.0000 LINE MINIMIZER BRACKET: DX 3.57319e-05 0.000571025 DU -0.101575 27.4363 DUDX -5860.88 158.121 95749.6 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 1052.0393 2032.8862 3503.0875 956.4298 -36.2366 2858.5192 0.0000 236555.2004 0.0000 246921.9258 0.0000 246921.9258 246921.9258 0.0000 LINE MINIMIZER BRACKET: DX 3.57319e-06 0.000571025 DU -0.000630299 27.4363 DUDX -443.591 158.121 95749.6 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 1052.0476 2032.9042 3503.1462 956.4320 -36.2366 2858.5056 0.0000 236555.1261 0.0000 246921.9251 0.0000 246921.9251 246921.9251 0.0000 LINE MINIMIZER BRACKET: DX 2.72869e-06 8.44492e-07 DU -0.00068815 5.78513e-05 DUDX -443.591 15.9135 158.121 LINE MINIMIZER REDUCING GRADIENT FROM 61949.8 TO 61.9498 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 1052.7348 2037.9998 3527.5484 960.6322 -36.2034 2850.9577 0.0000 236534.0891 0.0000 246927.7586 0.0000 246927.7586 246927.7586 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000878937 DU 0 5.83354 DUDX -61949.8 -61949.8 75140.9 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 1050.1993 2033.1065 3505.3699 957.5599 -36.2231 2854.3578 0.0000 236545.2692 0.0000 246909.6395 0.0000 246909.6395 246909.6395 0.0000 LINE MINIMIZER BRACKET: DX 0.000396942 0.000481995 DU -12.2856 18.1191 DUDX -61949.8 20.7306 75140.9 LINE MINIMIZER REDUCING GRADIENT FROM 63513.8 TO 63.5138 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 1052.1780 2039.0731 3526.0525 957.9496 -36.1923 2848.2780 0.0000 236529.0318 0.0000 246916.3706 0.0000 246916.3706 246916.3706 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000810855 DU 0 6.73112 DUDX -63513.8 -63513.8 80176.2 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 1049.2689 2033.8495 3505.6661 956.9093 -36.2109 2850.9968 0.0000 236537.7689 0.0000 246898.2487 0.0000 246898.2487 246898.2487 0.0000 LINE MINIMIZER BRACKET: DX 0.000358563 0.000452292 DU -11.3908 18.122 DUDX -63513.8 -16.0326 80176.2 LINE MINIMIZER REDUCING GRADIENT FROM 51669.6 TO 51.6696 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 1048.6904 2035.9323 3534.1139 962.1685 -36.1679 2840.7279 0.0000 236523.9726 0.0000 246909.4377 0.0000 246909.4377 246909.4377 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000953246 DU 0 11.1891 DUDX -51669.6 -51669.6 75064 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 1047.1282 2032.9482 3508.0650 958.2232 -36.1947 2846.1859 0.0000 236531.8647 0.0000 246888.2205 0.0000 246888.2205 246888.2205 0.0000 LINE MINIMIZER BRACKET: DX 0.000388391 0.000564854 DU -10.0282 21.2172 DUDX -51669.6 23.7245 75064 LINE MINIMIZER REDUCING GRADIENT FROM 53972.1 TO 53.9721 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 1048.2180 2036.3449 3526.3144 958.5432 -36.1528 2839.0449 0.0000 236518.1622 0.0000 246890.4748 0.0000 246890.4748 246890.4748 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000909742 DU 0 2.25434 DUDX -53972.1 -53972.1 58960.8 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 1045.6126 2032.8166 3509.3884 957.6823 -36.1760 2842.1272 0.0000 236525.0335 0.0000 246876.4845 0.0000 246876.4845 246876.4845 0.0000 LINE MINIMIZER BRACKET: DX 0.000434904 0.000474839 DU -11.736 13.9903 DUDX -53972.1 -9.45496 58960.8 LINE MINIMIZER REDUCING GRADIENT FROM 59036.5 TO 59.0365 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 1044.0222 2037.7871 3529.0128 962.6663 -36.1262 2832.8949 0.0000 236509.7530 0.0000 246880.0100 0.0000 246880.0100 246880.0100 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000816475 DU 0 3.5255 DUDX -59036.5 -59036.5 67537.2 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 1043.4131 2033.5300 3510.3277 959.2896 -36.1541 2837.2179 0.0000 236517.6444 0.0000 246865.2686 0.0000 246865.2686 246865.2686 0.0000 LINE MINIMIZER BRACKET: DX 0.000380414 0.000436061 DU -11.2159 14.7414 DUDX -59036.5 38.2441 67537.2 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 67391 TO 67.391 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 1057.2096 2038.7708 3822.0349 975.3528 -36.1181 2837.7519 0.0000 236511.4632 0.0000 247206.4650 0.0000 247206.4650 247206.4650 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146231 DU 0 341.196 DUDX -67391 -67391 524619 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 1042.3146 2032.1825 3509.2139 958.5729 -36.1499 2836.7789 0.0000 236516.8875 0.0000 246859.8004 0.0000 246859.8004 246859.8004 0.0000 LINE MINIMIZER BRACKET: DX 0.000163852 0.00129846 DU -5.46824 346.665 DUDX -67391 696.589 524619 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 1042.3944 2032.2956 3508.9096 958.6159 -36.1503 2836.8170 0.0000 236516.9626 0.0000 246859.8450 0.0000 246859.8450 246859.8450 0.0000 LINE MINIMIZER BRACKET: DX 1.63852e-05 0.00129846 DU -0.0446276 346.665 DUDX -6124.15 696.589 524619 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 1042.3224 2032.1938 3509.1787 958.5769 -36.1499 2836.7827 0.0000 236516.8957 0.0000 246859.8003 0.0000 246859.8003 246859.8003 0.0000 LINE MINIMIZER BRACKET: DX 1.47166e-05 1.66856e-06 DU -0.0446766 4.90382e-05 DUDX -6124.15 1.92172 696.589 LINE MINIMIZER REDUCING GRADIENT FROM 25202.6 TO 25.2026 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 1240.7389 2095.1003 3771.2687 975.9935 -36.2576 2844.3762 0.0000 236486.9419 0.0000 247378.1619 0.0000 247378.1619 247378.1619 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00496532 DU 0 518.362 DUDX -25202.6 -25202.6 232671 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 1042.0339 2030.2538 3509.9547 957.6962 -36.1605 2836.2414 0.0000 236513.7337 0.0000 246853.7531 0.0000 246853.7531 246853.7531 0.0000 LINE MINIMIZER BRACKET: DX 0.000496532 0.00446879 DU -6.04722 524.409 DUDX -25202.6 844.652 232671 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 1041.8612 2030.3654 3509.6200 957.7579 -36.1594 2836.2825 0.0000 236514.0483 0.0000 246853.7760 0.0000 246853.7760 246853.7760 0.0000 LINE MINIMIZER BRACKET: DX 4.96532e-05 0.00446879 DU -0.0228432 524.409 DUDX -1759.56 844.652 232671 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 1041.9731 2030.2879 3509.8401 957.7155 -36.1601 2836.2544 0.0000 236513.8357 0.0000 246853.7466 0.0000 246853.7466 246853.7466 0.0000 LINE MINIMIZER BRACKET: DX 3.35807e-05 1.60724e-05 DU -0.0294218 0.00657863 DUDX -1759.56 1.70388 844.652 LINE MINIMIZER REDUCING GRADIENT FROM 32050.1 TO 32.0501 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 1126.8213 2065.7094 3671.1542 977.9591 -36.1360 2834.5768 0.0000 236478.4925 0.0000 247118.5773 0.0000 247118.5773 247118.5773 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00308436 DU 0 264.831 DUDX -32050.1 -32050.1 202980 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 1044.0051 2028.5005 3508.9604 958.2144 -36.1567 2834.6592 0.0000 236508.8631 0.0000 246847.0461 0.0000 246847.0461 246847.0461 0.0000 LINE MINIMIZER BRACKET: DX 0.000419184 0.00266518 DU -6.70048 271.531 DUDX -32050.1 83.9192 202980 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 1043.6669 2028.5858 3508.7243 958.1326 -36.1570 2834.7993 0.0000 236509.3587 0.0000 246847.1106 0.0000 246847.1106 246847.1106 0.0000 LINE MINIMIZER BRACKET: DX 4.19184e-05 0.00266518 DU -0.0645612 271.531 DUDX -3129.4 83.9192 202980 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 1043.9700 2028.5081 3508.9335 958.2059 -36.1567 2834.6731 0.0000 236508.9133 0.0000 246847.0471 0.0000 246847.0471 246847.0471 0.0000 LINE MINIMIZER BRACKET: DX 4.19184e-06 0.00266518 DU -0.000998501 271.531 DUDX -237.41 83.9192 202980 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 1044.0005 2028.5014 3508.9568 958.2133 -36.1567 2834.6610 0.0000 236508.8700 0.0000 246847.0465 0.0000 246847.0465 246847.0465 0.0000 LINE MINIMIZER BRACKET: DX 5.46031e-07 0.00266518 DU -0.000418641 271.531 DUDX 42.0626 83.9192 202980 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 1044.0051 2028.5005 3508.9604 958.2144 -36.1567 2834.6592 0.0000 236508.8631 0.0000 246847.0461 0.0000 246847.0461 246847.0461 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 37048.4 TO 37.0484 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 1082.8786 2049.9606 3588.0379 960.4084 -36.1624 2839.1146 0.0000 236480.1623 0.0000 246964.4000 0.0000 246964.4000 246964.4000 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00216321 DU 0 117.354 DUDX -37048.4 -37048.4 145419 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 1046.4373 2027.1053 3507.6513 956.8148 -36.1576 2834.2036 0.0000 236502.8623 0.0000 246838.9169 0.0000 246838.9169 246838.9169 0.0000 LINE MINIMIZER BRACKET: DX 0.000438912 0.0017243 DU -8.12922 125.483 DUDX -37048.4 11.1472 145419 LINE MINIMIZER REDUCING GRADIENT FROM 44383.5 TO 44.3835 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 1072.6978 2040.5402 3559.1643 963.2136 -36.1274 2831.7495 0.0000 236480.9927 0.0000 246912.2307 0.0000 246912.2307 246912.2307 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00158944 DU 0 73.3139 DUDX -44383.5 -44383.5 136533 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 1047.4036 2025.7836 3506.5130 957.0218 -36.1502 2832.3662 0.0000 236497.3329 0.0000 246830.2707 0.0000 246830.2707 246830.2707 0.0000 LINE MINIMIZER BRACKET: DX 0.000389711 0.00119973 DU -8.64612 81.96 DUDX -44383.5 9.9671 136533 LINE MINIMIZER REDUCING GRADIENT FROM 45317.3 TO 45.3173 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 1061.9838 2034.9988 3546.7421 955.7395 -36.1345 2834.8468 0.0000 236483.7687 0.0000 246881.9452 0.0000 246881.9452 246881.9452 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00138471 DU 0 51.6744 DUDX -45317.3 -45317.3 120095 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 1047.3065 2024.7453 3504.8047 955.4285 -36.1458 2832.0491 0.0000 236493.4610 0.0000 246821.6493 0.0000 246821.6493 246821.6493 0.0000 LINE MINIMIZER BRACKET: DX 0.00037969 0.00100502 DU -8.62146 60.2959 DUDX -45317.3 -71.571 120095 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 1047.7965 2024.9213 3505.9611 955.1639 -36.1446 2832.0915 0.0000 236492.4556 0.0000 246822.2452 0.0000 246822.2452 246822.2452 0.0000 LINE MINIMIZER BRACKET: DX 0.00037969 0.000100502 DU -8.62146 0.595886 DUDX -45317.3 -71.571 11927.8 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 1047.3458 2024.7544 3504.8900 955.3991 -36.1457 2832.0510 0.0000 236493.3601 0.0000 246821.6545 0.0000 246821.6545 246821.6545 0.0000 LINE MINIMIZER BRACKET: DX 0.00037969 1.00502e-05 DU -8.62146 0.00528066 DUDX -45317.3 -71.571 1127.98 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 1047.3104 2024.7461 3504.8129 955.4255 -36.1458 2832.0493 0.0000 236493.4510 0.0000 246821.6493 0.0000 246821.6493 246821.6493 0.0000 LINE MINIMIZER BRACKET: DX 0.00037969 1.00502e-06 DU -8.62146 8.19451e-05 DUDX -45317.3 -71.571 48.3807 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 1047.3074 2024.7455 3504.8066 955.4278 -36.1458 2832.0491 0.0000 236493.4586 0.0000 246821.6493 0.0000 246821.6493 246821.6493 0.0000 LINE MINIMIZER BRACKET: DX 2.34903e-07 7.70119e-07 DU -1.3497e-05 9.54421e-05 DUDX -71.571 -43.534 48.3807 LINE MINIMIZER REDUCING GRADIENT FROM 44408.1 TO 44.4081 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 1053.5057 2027.6025 3537.9155 953.2435 -36.1372 2829.6464 0.0000 236483.7485 0.0000 246849.5247 0.0000 246849.5247 246849.5247 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125949 DU 0 27.8755 DUDX -44408.1 -44408.1 88714.2 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 1044.8746 2022.5042 3506.8587 953.7873 -36.1429 2830.3536 0.0000 236490.0775 0.0000 246812.3130 0.0000 246812.3130 246812.3130 0.0000 LINE MINIMIZER BRACKET: DX 0.000420283 0.000839208 DU -9.33624 37.2117 DUDX -44408.1 -16.6839 88714.2 LINE MINIMIZER REDUCING GRADIENT FROM 45377.1 TO 45.3771 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 1049.5625 2029.7057 3525.4893 953.2922 -36.1760 2830.8247 0.0000 236484.2908 0.0000 246836.9891 0.0000 246836.9891 246836.9891 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011097 DU 0 24.6761 DUDX -45377.1 -45377.1 90063.4 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 1043.3950 2022.4279 3503.7105 952.7020 -36.1540 2829.7557 0.0000 236488.0078 0.0000 246803.8447 0.0000 246803.8447 246803.8447 0.0000 LINE MINIMIZER BRACKET: DX 0.000372371 0.000737328 DU -8.46826 33.1444 DUDX -45377.1 -77.8296 90063.4 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 1043.4662 2022.7109 3504.2112 952.5973 -36.1562 2829.7278 0.0000 236487.6119 0.0000 246804.1690 0.0000 246804.1690 246804.1690 0.0000 LINE MINIMIZER BRACKET: DX 0.000372371 7.37328e-05 DU -8.46826 0.324266 DUDX -45377.1 -77.8296 8912.6 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 1043.3967 2022.4517 3503.7438 952.6899 -36.1543 2829.7515 0.0000 236487.9674 0.0000 246803.8467 0.0000 246803.8467 246803.8467 0.0000 LINE MINIMIZER BRACKET: DX 0.000372371 7.37328e-06 DU -8.46826 0.0019893 DUDX -45377.1 -77.8296 820.929 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 1043.3951 2022.4305 3503.7140 952.7006 -36.1541 2829.7552 0.0000 236488.0031 0.0000 246803.8444 0.0000 246803.8444 246803.8444 0.0000 LINE MINIMIZER BRACKET: DX 8.25393e-07 6.54788e-06 DU -0.000349185 0.00233848 DUDX -77.8296 22.7756 820.929 LINE MINIMIZER REDUCING GRADIENT FROM 44839.4 TO 44.8394 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 1042.8034 2025.0067 3518.2696 955.6697 -36.1765 2827.1960 0.0000 236483.7064 0.0000 246816.4752 0.0000 246816.4752 246816.4752 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102108 DU 0 12.6308 DUDX -44839.4 -44839.4 69570.3 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 1040.3318 2021.1588 3502.1686 953.1111 -36.1629 2828.0656 0.0000 236486.1968 0.0000 246794.8697 0.0000 246794.8697 246794.8697 0.0000 LINE MINIMIZER BRACKET: DX 0.000400149 0.000620931 DU -8.9747 21.6055 DUDX -44839.4 -5.11677 69570.3 LINE MINIMIZER REDUCING GRADIENT FROM 47617 TO 47.617 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 1038.6379 2022.5032 3518.1572 952.0299 -36.2012 2826.1066 0.0000 236482.8469 0.0000 246804.0806 0.0000 246804.0806 246804.0806 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000886191 DU 0 9.21092 DUDX -47617 -47617 68500.2 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 1037.1050 2019.8370 3502.1406 951.9468 -36.1787 2826.6354 0.0000 236484.7144 0.0000 246786.2004 0.0000 246786.2004 246786.2004 0.0000 LINE MINIMIZER BRACKET: DX 0.000363706 0.000522485 DU -8.66926 17.8802 DUDX -47617 -33.0417 68500.2 LINE MINIMIZER REDUCING GRADIENT FROM 43035.7 TO 43.0357 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 1035.8085 2017.4249 3518.7476 954.8452 -36.2280 2824.9380 0.0000 236479.7039 0.0000 246795.2401 0.0000 246795.2401 246795.2401 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000900153 DU 0 9.03967 DUDX -43035.7 -43035.7 63076.1 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 1034.1862 2017.1924 3502.6388 952.5166 -36.1987 2825.4238 0.0000 236482.5899 0.0000 246778.3491 0.0000 246778.3491 246778.3491 0.0000 LINE MINIMIZER BRACKET: DX 0.000364922 0.000535231 DU -7.85134 16.891 DUDX -43035.7 5.56734 63076.1 LINE MINIMIZER REDUCING GRADIENT FROM 42475.6 TO 42.4756 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 0.021068 s/step 0.243843 days/ns 89.5117 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 1036.0339 2016.5959 3515.6078 954.9538 -36.2472 2822.1071 0.0000 236475.1750 0.0000 246784.2261 0.0000 246784.2261 246784.2261 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000842738 DU 0 5.87705 DUDX -42475.6 -42475.6 56445.1 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 1032.8685 2015.5509 3502.6139 953.0272 -36.2196 2823.4972 0.0000 236479.3210 0.0000 246770.6589 0.0000 246770.6589 246770.6589 0.0000 LINE MINIMIZER BRACKET: DX 0.000361944 0.000480794 DU -7.69016 13.5672 DUDX -42475.6 -5.99731 56445.1 LINE MINIMIZER REDUCING GRADIENT FROM 42132 TO 42.132 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 1035.0625 2015.1539 3508.0109 955.3188 -36.2854 2822.7283 0.0000 236468.8581 0.0000 246768.8471 0.0000 246768.8471 246768.8471 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 1051.2621 2024.6423 3546.0408 960.7328 -36.3502 2825.2284 0.0000 236459.0083 0.0000 246830.5646 0.0000 246830.5646 246830.5646 0.0000 LINE MINIMIZER BRACKET: DX 0.000798523 0.000798523 DU -1.81185 61.7175 DUDX -42132 37544.2 117000 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 1032.2926 2014.1046 3501.3920 953.8486 -36.2545 2822.6765 0.0000 236473.7155 0.0000 246761.7752 0.0000 246761.7752 246761.7752 0.0000 LINE MINIMIZER BRACKET: DX 0.000422016 0.000376507 DU -8.88371 7.07186 DUDX -42132 12.4747 37544.2 LINE MINIMIZER REDUCING GRADIENT FROM 45237.3 TO 45.2373 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 1034.2877 2012.9793 3507.7319 954.8513 -36.3100 2824.6544 0.0000 236459.4399 0.0000 246757.6345 0.0000 246757.6345 246757.6345 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 1048.2540 2020.6547 3543.2177 958.7433 -36.3640 2829.7557 0.0000 236445.7472 0.0000 246810.0087 0.0000 246810.0087 246810.0087 0.0000 LINE MINIMIZER BRACKET: DX 0.000718446 0.000718446 DU -4.14068 52.3741 DUDX -45237.3 33625.8 112152 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 1031.9773 2012.3794 3501.4489 954.0698 -36.2865 2823.4216 0.0000 236465.4627 0.0000 246752.4732 0.0000 246752.4732 246752.4732 0.0000 LINE MINIMIZER BRACKET: DX 0.000411784 0.000306662 DU -9.30204 5.16136 DUDX -45237.3 26.0875 33625.8 LINE MINIMIZER REDUCING GRADIENT FROM 46569.7 TO 46.5697 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 1033.8502 2010.2209 3507.8522 957.2425 -36.3098 2829.5517 0.0000 236445.6063 0.0000 246748.0141 0.0000 246748.0141 246748.0141 0.0000 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 1047.6735 2016.3295 3542.9986 963.4476 -36.3316 2838.8334 0.0000 236426.3411 0.0000 246799.2920 0.0000 246799.2920 246799.2920 0.0000 LINE MINIMIZER BRACKET: DX 0.000691437 0.000691437 DU -4.45911 51.2779 DUDX -46569.7 33762.7 114656 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 1031.6136 2010.1197 3501.6841 955.5419 -36.3002 2826.5908 0.0000 236453.8723 0.0000 246743.1221 0.0000 246743.1221 246743.1221 0.0000 LINE MINIMIZER BRACKET: DX 0.000401164 0.000290273 DU -9.35107 4.89197 DUDX -46569.7 -26.5569 33762.7 LINE MINIMIZER REDUCING GRADIENT FROM 45466.3 TO 45.4663 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 1038.5751 2006.8145 3511.8161 957.9094 -36.3397 2835.2691 0.0000 236427.5224 0.0000 246741.5668 0.0000 246741.5668 246741.5668 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 1057.7808 2012.1544 3555.8883 963.6419 -36.3777 2847.2021 0.0000 236401.7896 0.0000 246802.0794 0.0000 246802.0794 246802.0794 0.0000 LINE MINIMIZER BRACKET: DX 0.000717243 0.000717243 DU -1.55526 60.5125 DUDX -45466.3 41105.9 127655 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 1033.7506 2007.3107 3502.7571 956.3655 -36.3211 2830.7407 0.0000 236439.9601 0.0000 246734.5635 0.0000 246734.5635 246734.5635 0.0000 LINE MINIMIZER BRACKET: DX 0.000376592 0.000340652 DU -8.55859 7.00332 DUDX -45466.3 9.82116 41105.9 LINE MINIMIZER REDUCING GRADIENT FROM 45112.1 TO 45.1121 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 1042.9091 2005.6995 3512.0424 959.0893 -36.3526 2839.8200 0.0000 236408.2655 0.0000 246731.4732 0.0000 246731.4732 246731.4732 0.0000 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 1063.8785 2013.0901 3552.6255 964.8452 -36.3825 2852.0557 0.0000 236377.2004 0.0000 246787.3128 0.0000 246787.3128 246787.3128 0.0000 LINE MINIMIZER BRACKET: DX 0.000716297 0.000716297 DU -3.09029 55.8396 DUDX -45112.1 36671 119399 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 1037.3652 2005.3151 3504.0365 957.4957 -36.3387 2835.3705 0.0000 236422.3677 0.0000 246725.6120 0.0000 246725.6120 246725.6120 0.0000 LINE MINIMIZER BRACKET: DX 0.000395848 0.000320449 DU -8.95155 5.86126 DUDX -45112.1 -55.7448 36671 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 1037.8140 2005.2729 3504.5554 957.6278 -36.3401 2835.7872 0.0000 236420.9527 0.0000 246725.6697 0.0000 246725.6697 246725.6697 0.0000 LINE MINIMIZER BRACKET: DX 0.000395848 3.20449e-05 DU -8.95155 0.0577481 DUDX -45112.1 -55.7448 3606.91 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 1037.4090 2005.3101 3504.0856 957.5087 -36.3389 2835.4119 0.0000 236422.2261 0.0000 246725.6125 0.0000 246725.6125 246725.6125 0.0000 LINE MINIMIZER BRACKET: DX 0.000395848 3.20449e-06 DU -8.95155 0.000504896 DUDX -45112.1 -55.7448 310.416 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 1037.3709 2005.3144 3504.0429 957.4974 -36.3388 2835.3759 0.0000 236422.3496 0.0000 246725.6124 0.0000 246725.6124 246725.6124 0.0000 LINE MINIMIZER BRACKET: DX 0.000395848 4.1873e-07 DU -8.95155 0.000414238 DUDX -45112.1 -55.7448 -7.89718 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 1037.3652 2005.3151 3504.0365 957.4957 -36.3387 2835.3705 0.0000 236422.3677 0.0000 246725.6120 0.0000 246725.6120 246725.6120 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 48249.6 TO 48.2496 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 1046.9206 2005.3472 3510.2333 957.5883 -36.3649 2847.0755 0.0000 236389.3215 0.0000 246720.1216 0.0000 246720.1216 246720.1216 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 1067.2083 2013.5844 3541.8122 960.1815 -36.3890 2861.5501 0.0000 236356.8541 0.0000 246764.8014 0.0000 246764.8014 246764.8014 0.0000 LINE MINIMIZER BRACKET: DX 0.000633156 0.000633156 DU -5.49041 44.6799 DUDX -48249.6 30911 110286 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 1041.9274 2004.3658 3504.7721 957.2536 -36.3549 2842.1804 0.0000 236402.1565 0.0000 246716.3009 0.0000 246716.3009 246716.3009 0.0000 LINE MINIMIZER BRACKET: DX 0.000385932 0.000247224 DU -9.31103 3.82062 DUDX -48249.6 -2.99011 30911 LINE MINIMIZER REDUCING GRADIENT FROM 45773.2 TO 45.7732 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 1048.1663 2005.6142 3508.3543 961.7999 -36.3610 2853.9114 0.0000 236369.7652 0.0000 246711.2505 0.0000 246711.2505 246711.2505 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 1064.0574 2014.1753 3537.2751 968.7126 -36.3649 2868.1973 0.0000 236337.8674 0.0000 246753.9201 0.0000 246753.9201 246753.9201 0.0000 LINE MINIMIZER BRACKET: DX 0.000628627 0.000628627 DU -5.05048 42.6696 DUDX -45773.2 29805.6 106085 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 1044.5704 2004.2561 3503.9169 959.7264 -36.3589 2848.9930 0.0000 236382.4627 0.0000 246707.5667 0.0000 246707.5667 246707.5667 0.0000 LINE MINIMIZER BRACKET: DX 0.000381049 0.000247578 DU -8.73426 3.68379 DUDX -45773.2 -35.0018 29805.6 LINE MINIMIZER REDUCING GRADIENT FROM 44214.5 TO 44.2145 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 1047.1302 2005.4721 3509.1285 960.6461 -36.3721 2862.8084 0.0000 236352.4264 0.0000 246701.2397 0.0000 246701.2397 246701.2397 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 1058.8904 2013.0464 3535.6411 963.6248 -36.3831 2878.9406 0.0000 236322.7975 0.0000 246736.5577 0.0000 246736.5577 246736.5577 0.0000 LINE MINIMIZER BRACKET: DX 0.000613597 0.000613597 DU -6.327 35.318 DUDX -44214.5 23590.9 91584.1 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 1045.2019 2004.3312 3504.8869 960.0920 -36.3677 2857.7466 0.0000 236362.8302 0.0000 246698.7211 0.0000 246698.7211 246698.7211 0.0000 LINE MINIMIZER BRACKET: DX 0.000400111 0.000213486 DU -8.8456 2.5186 DUDX -44214.5 -3.9746 23590.9 LINE MINIMIZER REDUCING GRADIENT FROM 44163.3 TO 44.1633 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 1045.7831 2004.9959 3510.8744 961.6919 -36.3824 2869.0743 0.0000 236336.1496 0.0000 246692.1869 0.0000 246692.1869 246692.1869 0.0000 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 1053.7714 2011.3728 3537.2103 965.2920 -36.3948 2882.6309 0.0000 236309.8293 0.0000 246723.7119 0.0000 246723.7119 246723.7119 0.0000 LINE MINIMIZER BRACKET: DX 0.000578926 0.000578926 DU -6.53416 31.525 DUDX -44163.3 21574.4 87366.7 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 1044.7770 2004.1495 3506.6548 960.9455 -36.3778 2865.1186 0.0000 236344.8687 0.0000 246690.1363 0.0000 246690.1363 246690.1363 0.0000 LINE MINIMIZER BRACKET: DX 0.000388884 0.000190042 DU -8.58482 2.05066 DUDX -44163.3 1.62599 21574.4 LINE MINIMIZER REDUCING GRADIENT FROM 47168.5 TO 47.1685 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 1045.9777 2005.5204 3507.6372 962.4435 -36.4131 2875.0622 0.0000 236321.6816 0.0000 246681.9096 0.0000 246681.9096 246681.9096 0.0000 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 1053.5496 2012.0208 3525.0935 965.6249 -36.4462 2887.1643 0.0000 236298.8140 0.0000 246705.8209 0.0000 246705.8209 246705.8209 0.0000 LINE MINIMIZER BRACKET: DX 0.000513684 0.000513684 DU -8.2267 23.9114 DUDX -47168.5 15187.4 78020.7 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 1045.0987 2004.7145 3505.8818 961.9237 -36.4047 2872.4519 0.0000 236327.2958 0.0000 246680.9616 0.0000 246680.9616 246680.9616 0.0000 LINE MINIMIZER BRACKET: DX 0.00038867 0.000125014 DU -9.17463 0.947932 DUDX -47168.5 -19.0867 15187.4 LINE MINIMIZER REDUCING GRADIENT FROM 46632.3 TO 46.6323 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 1045.1148 2006.0536 3507.1097 962.4499 -36.4215 2880.8232 0.0000 236307.6737 0.0000 246672.8035 0.0000 246672.8035 246672.8035 0.0000 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 1050.9959 2011.9461 3523.8882 964.5780 -36.4363 2891.3542 0.0000 236288.3410 0.0000 246694.6671 0.0000 246694.6671 246694.6671 0.0000 LINE MINIMIZER BRACKET: DX 0.000493933 0.000493933 DU -8.15809 21.8635 DUDX -46632.3 13724.1 74983.1 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 1044.5969 2005.3502 3505.4724 962.1903 -36.4178 2878.7436 0.0000 236312.1020 0.0000 246672.0376 0.0000 246672.0376 246672.0376 0.0000 LINE MINIMIZER BRACKET: DX 0.000381853 0.00011208 DU -8.92405 0.765967 DUDX -46632.3 -38.1442 13724.1 LINE MINIMIZER REDUCING GRADIENT FROM 43237.6 TO 43.2376 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 1043.0108 2003.7648 3508.0940 964.5388 -36.4381 2885.7661 0.0000 236295.5883 0.0000 246664.3246 0.0000 246664.3246 246664.3246 0.0000 PRESSURE: 940 0 0 0 0 0 0 0 0 0 GPRESSURE: 940 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 940 1047.4769 2006.3109 3525.4271 968.3624 -36.4566 2894.9168 0.0000 236279.3338 0.0000 246685.3713 0.0000 246685.3713 246685.3713 0.0000 LINE MINIMIZER BRACKET: DX 0.000507588 0.000507588 DU -7.71296 21.0466 DUDX -43237.6 12972.8 70154.2 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 1042.8403 2003.7635 3506.1914 963.8675 -36.4336 2883.9716 0.0000 236299.3680 0.0000 246663.5686 0.0000 246663.5686 246663.5686 0.0000 LINE MINIMIZER BRACKET: DX 0.000390703 0.000116885 DU -8.46897 0.756011 DUDX -43237.6 -42.0485 12972.8 LINE MINIMIZER REDUCING GRADIENT FROM 42688.8 TO 42.6888 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 1041.1187 2002.3291 3511.4132 963.5430 -36.4414 2888.5065 0.0000 236285.4539 0.0000 246655.9229 0.0000 246655.9229 246655.9229 0.0000 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 1045.0009 2004.6112 3530.6787 964.5786 -36.4474 2895.2179 0.0000 236271.7821 0.0000 246675.4220 0.0000 246675.4220 246675.4220 0.0000 LINE MINIMIZER BRACKET: DX 0.000494028 0.000494028 DU -7.64567 19.4991 DUDX -42688.8 11847.9 67278.3 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 1041.0171 2002.3247 3509.0896 963.4980 -36.4399 2887.3507 0.0000 236288.4509 0.0000 246655.2910 0.0000 246655.2910 246655.2910 0.0000 LINE MINIMIZER BRACKET: DX 0.000386921 0.000107107 DU -8.27757 0.631897 DUDX -42688.8 -36.7191 11847.9 LINE MINIMIZER REDUCING GRADIENT FROM 43771.5 TO 43.7715 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 1039.6307 2002.2427 3508.2220 964.7622 -36.4527 2891.4618 0.0000 236277.0460 0.0000 246646.9128 0.0000 246646.9128 246646.9128 0.0000 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 1043.0964 2005.7776 3519.7743 967.2529 -36.4639 2897.7814 0.0000 236265.8841 0.0000 246663.1028 0.0000 246663.1028 246663.1028 0.0000 LINE MINIMIZER BRACKET: DX 0.000469086 0.000469086 DU -8.37828 16.19 DUDX -43771.5 8168.11 61064.1 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 1039.5281 2002.0167 3507.5362 964.4826 -36.4508 2890.6808 0.0000 236278.8200 0.0000 246646.6136 0.0000 246646.6136 246646.6136 0.0000 LINE MINIMIZER BRACKET: DX 0.000395484 7.36015e-05 DU -8.67746 0.299171 DUDX -43771.5 -31.3034 8168.11 LINE MINIMIZER REDUCING GRADIENT FROM 45963.6 TO 45.9636 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 1038.8024 1999.8773 3507.1545 967.7652 -36.4489 2892.7134 0.0000 236268.7191 0.0000 246638.5829 0.0000 246638.5829 246638.5829 0.0000 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 1042.7552 2001.3442 3519.4429 972.2762 -36.4454 2897.1308 0.0000 236258.8758 0.0000 246655.3798 0.0000 246655.3798 246655.3798 0.0000 LINE MINIMIZER BRACKET: DX 0.000442772 0.000442772 DU -8.03068 16.7969 DUDX -45963.6 9774.21 66264.4 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 1038.5927 1999.9922 3506.3016 967.1015 -36.4494 2892.1967 0.0000 236270.4694 0.0000 246638.2049 0.0000 246638.2049 246638.2049 0.0000 LINE MINIMIZER BRACKET: DX 0.000365246 7.75262e-05 DU -8.4087 0.378025 DUDX -45963.6 -25.144 9774.21 LINE MINIMIZER REDUCING GRADIENT FROM 43079.6 TO 43.0796 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 1039.7335 1997.5418 3506.9137 968.2025 -36.4412 2894.9154 0.0000 236260.5056 0.0000 246631.3713 0.0000 246631.3713 246631.3713 0.0000 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 1046.1278 1999.0747 3522.1027 970.7434 -36.4317 2899.9197 0.0000 236250.8370 0.0000 246652.3736 0.0000 246652.3736 246652.3736 0.0000 LINE MINIMIZER BRACKET: DX 0.000477912 0.000477912 DU -6.83362 21.0024 DUDX -43079.6 14641.8 73440.3 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 1038.9498 1997.7865 3505.3856 967.7881 -36.4434 2894.0244 0.0000 236262.9990 0.0000 246630.4899 0.0000 246630.4899 246630.4899 0.0000 LINE MINIMIZER BRACKET: DX 0.000357018 0.000120893 DU -7.71496 0.881341 DUDX -43079.6 -52.8382 14641.8 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 1039.0131 1997.7505 3505.4965 967.8254 -36.4432 2894.1071 0.0000 236262.7491 0.0000 246630.4985 0.0000 246630.4985 246630.4985 0.0000 LINE MINIMIZER BRACKET: DX 0.000357018 1.20893e-05 DU -7.71496 0.00854618 DUDX -43079.6 -52.8382 1413.57 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 1038.9560 1997.7828 3505.3963 967.7917 -36.4434 2894.0326 0.0000 236262.9741 0.0000 246630.4901 0.0000 246630.4901 246630.4901 0.0000 LINE MINIMIZER BRACKET: DX 0.000357018 1.20893e-06 DU -7.71496 0.00015692 DUDX -43079.6 -52.8382 93.7732 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 1038.9507 1997.7859 3505.3872 967.7886 -36.4434 2894.0256 0.0000 236262.9949 0.0000 246630.4895 0.0000 246630.4895 246630.4895 0.0000 LINE MINIMIZER BRACKET: DX 1.74876e-07 1.03406e-06 DU -0.000407347 0.000564267 DUDX -52.8382 -31.6313 93.7732 LINE MINIMIZER REDUCING GRADIENT FROM 41023.5 TO 41.0235 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 1041.9848 1993.7075 3511.6777 966.9726 -36.4314 2894.3828 0.0000 236252.1861 0.0000 246624.4801 0.0000 246624.4801 246624.4801 0.0000 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 1051.7987 1994.1170 3533.2569 967.6802 -36.4182 2896.8741 0.0000 236241.7421 0.0000 246649.0507 0.0000 246649.0507 246649.0507 0.0000 LINE MINIMIZER BRACKET: DX 0.000518063 0.000518063 DU -6.00937 24.5705 DUDX -41023.5 17860.6 77061.3 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 1040.3498 1994.4712 3508.1517 967.0591 -36.4352 2894.0573 0.0000 236255.4255 0.0000 246623.0794 0.0000 246623.0794 246623.0794 0.0000 LINE MINIMIZER BRACKET: DX 0.000361023 0.000157041 DU -7.41014 1.40077 DUDX -41023.5 -16.656 17860.6 LINE MINIMIZER REDUCING GRADIENT FROM 37044.8 TO 37.0448 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 1043.6001 1991.2769 3513.8064 967.8211 -36.4336 2894.3356 0.0000 236243.4464 0.0000 246617.8529 0.0000 246617.8529 246617.8529 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 1053.9213 1993.3547 3537.0529 970.4022 -36.4308 2896.7506 0.0000 236231.9457 0.0000 246646.9966 0.0000 246646.9966 246646.9966 0.0000 LINE MINIMIZER BRACKET: DX 0.00060104 0.00060104 DU -5.22644 29.1437 DUDX -37044.8 19784.6 77259.6 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 1041.6695 1991.7892 3509.8634 967.3506 -36.4343 2894.0030 0.0000 236247.5527 0.0000 246615.7940 0.0000 246615.7940 246615.7940 0.0000 LINE MINIMIZER BRACKET: DX 0.000392276 0.000208765 DU -7.28534 2.0589 DUDX -37044.8 -42.2829 19784.6 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 1041.8242 1991.7093 3510.1625 967.3878 -36.4342 2894.0248 0.0000 236247.1400 0.0000 246615.8144 0.0000 246615.8144 246615.8144 0.0000 LINE MINIMIZER BRACKET: DX 0.000392276 2.08765e-05 DU -7.28534 0.0203443 DUDX -37044.8 -42.2829 1936.05 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 1041.6845 1991.7809 3509.8924 967.3542 -36.4343 2894.0051 0.0000 236247.5123 0.0000 246615.7951 0.0000 246615.7951 246615.7951 0.0000 LINE MINIMIZER BRACKET: DX 0.000392276 2.08765e-06 DU -7.28534 0.00108411 DUDX -37044.8 -42.2829 155.508 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 1041.6710 1991.7883 3509.8663 967.3509 -36.4343 2894.0032 0.0000 236247.5490 0.0000 246615.7945 0.0000 246615.7945 246615.7945 0.0000 LINE MINIMIZER BRACKET: DX 0.000392276 2.08765e-07 DU -7.28534 0.000458687 DUDX -37044.8 -42.2829 -22.5043 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 1041.6695 1991.7892 3509.8634 967.3506 -36.4343 2894.0030 0.0000 236247.5527 0.0000 246615.7940 0.0000 246615.7940 246615.7940 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 40549.2 TO 40.5492 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 1044.3882 1991.1311 3511.7785 967.6715 -36.4438 2895.5836 0.0000 236234.5766 0.0000 246608.6857 0.0000 246608.6857 246608.6857 0.0000 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 1052.8711 1995.4843 3528.9636 969.4718 -36.4521 2899.2416 0.0000 236222.0770 0.0000 246631.6573 0.0000 246631.6573 246631.6573 0.0000 LINE MINIMIZER BRACKET: DX 0.000546558 0.000546558 DU -7.10837 22.9716 DUDX -40549.2 14530.6 69573.3 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 1043.1116 1990.8173 3509.7859 967.4432 -36.4415 2894.9717 0.0000 236237.9498 0.0000 246607.6381 0.0000 246607.6381 246607.6381 0.0000 LINE MINIMIZER BRACKET: DX 0.000402352 0.000144207 DU -8.15596 1.04759 DUDX -40549.2 3.78799 14530.6 LINE MINIMIZER REDUCING GRADIENT FROM 45853.5 TO 45.8535 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 1044.3134 1992.5156 3509.3649 969.8276 -36.4420 2897.2101 0.0000 236224.1954 0.0000 246600.9848 0.0000 246600.9848 246600.9848 0.0000 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 1050.7793 1999.0360 3525.2976 973.6720 -36.4411 2901.5742 0.0000 236210.8970 0.0000 246624.8149 0.0000 246624.8149 246624.8149 0.0000 LINE MINIMIZER BRACKET: DX 0.000476108 0.000476108 DU -6.65325 23.8301 DUDX -45853.5 17947.6 82250.6 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 1043.4468 1991.5495 3507.8305 969.0097 -36.4420 2896.3750 0.0000 236228.0163 0.0000 246599.7858 0.0000 246599.7858 246599.7858 0.0000 LINE MINIMIZER BRACKET: DX 0.000342266 0.000133842 DU -7.85224 1.19898 DUDX -45853.5 -23.7349 17947.6 LINE MINIMIZER REDUCING GRADIENT FROM 44445.1 TO 44.4451 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 1043.3230 1992.0577 3511.1668 968.4927 -36.4480 2900.3903 0.0000 236213.3933 0.0000 246592.3758 0.0000 246592.3758 246592.3758 0.0000 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 1049.2407 1997.2175 3527.9284 969.3737 -36.4524 2906.4726 0.0000 236199.2384 0.0000 246613.0189 0.0000 246613.0189 246613.0189 0.0000 LINE MINIMIZER BRACKET: DX 0.000481763 0.000481763 DU -7.41003 20.6431 DUDX -44445.1 13687 72092.5 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 1042.8128 1991.5183 3509.1654 968.4884 -36.4467 2899.2669 0.0000 236216.7952 0.0000 246591.6003 0.0000 246591.6003 246591.6003 0.0000 LINE MINIMIZER BRACKET: DX 0.000368342 0.000113422 DU -8.18555 0.775525 DUDX -44445.1 -1.87318 13687 LINE MINIMIZER REDUCING GRADIENT FROM 38379 TO 38.379 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 1041.5343 1993.9209 3513.3346 968.0693 -36.4472 2902.7146 0.0000 236201.7160 0.0000 246584.8425 0.0000 246584.8425 246584.8425 0.0000 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 1045.9419 2000.6006 3530.8968 969.1480 -36.4465 2907.9561 0.0000 236187.0961 0.0000 246605.1930 0.0000 246605.1930 246605.1930 0.0000 LINE MINIMIZER BRACKET: DX 0.000528282 0.000528282 DU -6.75775 20.3505 DUDX -38379 12816.9 64305.8 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 1041.3239 1992.9177 3511.0300 968.0333 -36.4472 2901.6906 0.0000 236205.4471 0.0000 246583.9955 0.0000 246583.9955 246583.9955 0.0000 LINE MINIMIZER BRACKET: DX 0.000396083 0.000132199 DU -7.60478 0.847025 DUDX -38379 -9.09325 12816.9 LINE MINIMIZER REDUCING GRADIENT FROM 39484.5 TO 39.4845 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 1040.3600 1995.2949 3512.5210 969.6804 -36.4556 2905.4158 0.0000 236189.8693 0.0000 246576.6857 0.0000 246576.6857 246576.6857 0.0000 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 1044.3197 2001.7562 3525.8165 972.6152 -36.4632 2910.7114 0.0000 236174.7274 0.0000 246593.4833 0.0000 246593.4833 246593.4833 0.0000 LINE MINIMIZER BRACKET: DX 0.000489591 0.000489591 DU -7.3098 16.7976 DUDX -39484.5 9639.76 59056.3 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 1040.1623 1994.5063 3511.2954 969.2555 -36.4541 2904.5660 0.0000 236192.8918 0.0000 246576.2232 0.0000 246576.2232 246576.2232 0.0000 LINE MINIMIZER BRACKET: DX 0.000393549 9.6042e-05 DU -7.77233 0.462523 DUDX -39484.5 -8.46051 9639.76 LINE MINIMIZER REDUCING GRADIENT FROM 40827.4 TO 40.8274 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 1039.5950 1997.6061 3512.8057 969.2379 -36.4576 2908.5693 0.0000 236176.7821 0.0000 246568.1385 0.0000 246568.1385 246568.1385 0.0000 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 1043.0045 2004.4361 3524.5634 970.4318 -36.4606 2914.0557 0.0000 236161.1001 0.0000 246581.1311 0.0000 246581.1311 246581.1311 0.0000 LINE MINIMIZER BRACKET: DX 0.000454723 0.000454723 DU -8.08464 12.9926 DUDX -40827.4 5319.19 51937.7 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 1039.4586 1997.0593 3512.1095 969.1782 -36.4573 2908.0357 0.0000 236178.6154 0.0000 246567.9994 0.0000 246567.9994 246567.9994 0.0000 LINE MINIMIZER BRACKET: DX 0.000402365 5.23575e-05 DU -8.22379 0.139147 DUDX -40827.4 -10.8546 5319.19 LINE MINIMIZER REDUCING GRADIENT FROM 41422.4 TO 41.4224 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 1040.0060 1999.7526 3512.8425 970.1651 -36.4657 2912.1333 0.0000 236162.0214 0.0000 246560.4551 0.0000 246560.4551 246560.4551 0.0000 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 1045.1864 2005.8129 3523.5967 972.1953 -36.4735 2917.7564 0.0000 236145.8523 0.0000 246573.9265 0.0000 246573.9265 246573.9265 0.0000 LINE MINIMIZER BRACKET: DX 0.000433814 0.000433814 DU -7.54426 13.4714 DUDX -41422.4 6719.18 55528 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 1039.6535 1999.1757 3512.1397 969.9649 -36.4646 2911.4748 0.0000 236164.3091 0.0000 246560.2530 0.0000 246560.2530 246560.2530 0.0000 LINE MINIMIZER BRACKET: DX 0.000373364 6.04503e-05 DU -7.74636 0.202103 DUDX -41422.4 -20.0099 6719.18 LINE MINIMIZER REDUCING GRADIENT FROM 38906.5 TO 38.9065 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 1041.3387 2000.6734 3516.3943 969.0102 -36.4686 2915.7646 0.0000 236147.4378 0.0000 246554.1503 0.0000 246554.1503 246554.1503 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 1047.3266 2005.3005 3532.8841 969.2831 -36.4721 2921.6880 0.0000 236130.9955 0.0000 246571.0058 0.0000 246571.0058 246571.0058 0.0000 LINE MINIMIZER BRACKET: DX 0.000450306 0.000450306 DU -6.1027 16.8555 DUDX -38906.5 11858.3 63117.5 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 1040.5639 2000.0446 3514.3036 969.1230 -36.4677 2914.6245 0.0000 236151.3359 0.0000 246553.5279 0.0000 246553.5279 246553.5279 0.0000 LINE MINIMIZER BRACKET: DX 0.000345235 0.000105072 DU -6.72515 0.622456 DUDX -38906.5 -19.6933 11858.3 LINE MINIMIZER REDUCING GRADIENT FROM 38538.6 TO 38.5386 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 1040.3545 2001.6368 3514.7699 970.1373 -36.4714 2919.4963 0.0000 236134.3921 0.0000 246544.3155 0.0000 246544.3155 246544.3155 0.0000 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 1043.3599 2005.8526 3522.7699 971.9486 -36.4743 2926.0712 0.0000 236117.8747 0.0000 246551.4026 0.0000 246551.4026 246551.4026 0.0000 LINE MINIMIZER BRACKET: DX 0.000447602 0.000447602 DU -9.21234 7.08707 DUDX -38538.6 -2514.3 34353.5 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 1040.5089 2001.9399 3515.2303 970.2825 -36.4717 2920.0736 0.0000 236132.7214 0.0000 246544.2849 0.0000 246544.2849 246544.2849 0.0000 LINE MINIMIZER BRACKET: DX 4.47602e-05 0.000402842 DU -0.0306376 7.1177 DUDX -2514.3 1127.28 34353.5 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 1040.4574 2001.8428 3515.0790 970.2365 -36.4716 2919.8922 0.0000 236133.2402 0.0000 246544.2765 0.0000 246544.2765 246544.2765 0.0000 LINE MINIMIZER BRACKET: DX 3.08353e-05 1.39249e-05 DU -0.0390774 0.00843983 DUDX -2514.3 -6.56685 1127.28 LINE MINIMIZER REDUCING GRADIENT FROM 53350.6 TO 53.3506 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 1041.1996 2002.1503 3513.7833 972.7121 -36.4658 2924.5368 0.0000 236116.8800 0.0000 246534.7962 0.0000 246534.7962 246534.7962 0.0000 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 1044.8789 2005.0989 3519.7565 975.9221 -36.4591 2931.0296 0.0000 236100.9720 0.0000 246541.1990 0.0000 246541.1990 246541.1990 0.0000 LINE MINIMIZER BRACKET: DX 0.000324143 0.000324143 DU -9.48024 6.40277 DUDX -53350.6 -4972.17 44752.2 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 1041.4349 2002.3267 3514.0557 973.0016 -36.4652 2925.1010 0.0000 236115.2598 0.0000 246534.7147 0.0000 246534.7147 246534.7147 0.0000 LINE MINIMIZER BRACKET: DX 3.25922e-05 0.000291551 DU -0.0815393 6.48431 DUDX -4972.17 -43.6737 44752.2 LINE MINIMIZER REDUCING GRADIENT FROM 43511.2 TO 43.5112 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 1043.7951 2001.1188 3515.7542 974.0501 -36.4461 2929.6854 0.0000 236099.5408 0.0000 246527.4984 0.0000 246527.4984 246527.4984 0.0000 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 1049.9547 2003.0274 3528.4139 976.2043 -36.4260 2936.3661 0.0000 236084.3587 0.0000 246541.8990 0.0000 246541.8990 246541.8990 0.0000 LINE MINIMIZER BRACKET: DX 0.000410194 0.000410194 DU -7.2163 14.4007 DUDX -43511.2 8522.51 61958.1 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: 21.1836, 0.0211459/step Wall: 21.3148, 0.0212769/step, 0.00591026 hours remaining, 90.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 1043.1526 2001.1041 3514.7297 973.8035 -36.4492 2928.8047 0.0000 236102.0687 0.0000 246527.2142 0.0000 246527.2142 246527.2142 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.000343261 6.69326e-05 DU -7.50051 0.284211 DUDX -43511.2 -52.2602 8522.51 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 0.030 seconds, 90.730 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.002 seconds, 90.730 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 1043.2124 2001.1018 3514.8191 973.8269 -36.4489 2928.8903 0.0000 236101.8155 0.0000 246527.2170 0.0000 246527.2170 246527.2170 0.0000 LINE MINIMIZER BRACKET: DX 0.000343261 6.69326e-06 DU -7.50051 0.00280169 DUDX -43511.2 -52.2602 803.573 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 1043.1586 2001.1038 3514.7385 973.8059 -36.4492 2928.8132 0.0000 236102.0439 0.0000 246527.2146 0.0000 246527.2146 246527.2146 0.0000 LINE MINIMIZER BRACKET: DX 0.000343261 6.69326e-07 DU -7.50051 0.000463797 DUDX -43511.2 -52.2602 33.3084 LINE MINIMIZER REDUCING GRADIENT FROM 41203.6 TO 41.2036 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 1047.0768 1999.2384 3518.3866 972.5918 -36.4387 2932.2853 0.0000 236086.5856 0.0000 246519.7258 0.0000 246519.7258 246519.7258 0.0000 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 1056.2997 2001.2798 3531.8742 972.5294 -36.4269 2938.1021 0.0000 236071.7933 0.0000 246535.4517 0.0000 246535.4517 246535.4517 0.0000 LINE MINIMIZER BRACKET: DX 0.000460048 0.000460048 DU -7.48887 15.7259 DUDX -41203.6 8779.65 59795.9 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 1046.0077 1999.2838 3517.0362 972.7213 -36.4407 2931.5192 0.0000 236089.2468 0.0000 246519.3743 0.0000 246519.3743 246519.3743 0.0000 LINE MINIMIZER BRACKET: DX 0.000379454 8.05938e-05 DU -7.84037 0.351499 DUDX -41203.6 -38.6495 8779.65 LINE MINIMIZER REDUCING GRADIENT FROM 38440 TO 38.44 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 1049.1497 1998.0128 3518.2143 974.4068 -36.4383 2934.6092 0.0000 236074.8227 0.0000 246512.7772 0.0000 246512.7772 246512.7772 0.0000 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 1058.0525 2001.7637 3532.5659 977.8013 -36.4337 2940.3468 0.0000 236061.3038 0.0000 246535.4003 0.0000 246535.4003 246535.4003 0.0000 LINE MINIMIZER BRACKET: DX 0.00054843 0.00054843 DU -6.59705 22.6231 DUDX -38440 14480.6 68186.6 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 1047.7202 1997.8616 3516.5871 973.7771 -36.4392 2933.5155 0.0000 236078.6737 0.0000 246511.6959 0.0000 246511.6959 246511.6959 0.0000 LINE MINIMIZER BRACKET: DX 0.000398643 0.000149787 DU -7.67831 1.08127 DUDX -38440 -33.953 14480.6 LINE MINIMIZER REDUCING GRADIENT FROM 37358.6 TO 37.3586 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 1048.5456 1996.3409 3519.5596 978.6943 -36.4520 2935.4666 0.0000 236065.9869 0.0000 246508.1420 0.0000 246508.1420 246508.1420 0.0000 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 1057.2502 2001.6483 3542.2923 985.7995 -36.4613 2940.1911 0.0000 236054.5526 0.0000 246545.2727 0.0000 246545.2727 246545.2727 0.0000 LINE MINIMIZER BRACKET: DX 0.000638199 0.000638199 DU -3.55393 37.1307 DUDX -37358.6 26254.5 90172.6 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 1047.2529 1996.1388 3515.9363 976.4009 -36.4472 2934.3360 0.0000 236071.0714 0.0000 246504.6892 0.0000 246504.6892 246504.6892 0.0000 LINE MINIMIZER BRACKET: DX 0.000374938 0.000263261 DU -7.00678 3.45285 DUDX -37358.6 -12.5715 26254.5 LINE MINIMIZER REDUCING GRADIENT FROM 42667 TO 42.667 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 1047.3586 1996.2541 3519.3426 978.3468 -36.4548 2933.5177 0.0000 236060.9754 0.0000 246499.3403 0.0000 246499.3403 246499.3403 0.0000 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 1055.7944 2003.5935 3539.4815 982.4058 -36.4584 2935.0804 0.0000 236052.2413 0.0000 246532.1385 0.0000 246532.1385 246532.1385 0.0000 LINE MINIMIZER BRACKET: DX 0.000571631 0.000571631 DU -5.34891 32.7982 DUDX -42667 23969.9 90859.6 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 1046.3676 1995.3786 3516.1876 977.4038 -36.4526 2933.5435 0.0000 236064.4493 0.0000 246496.8778 0.0000 246496.8778 246496.8778 0.0000 LINE MINIMIZER BRACKET: DX 0.000366064 0.000205567 DU -7.81132 2.46241 DUDX -42667 -6.01541 23969.9 LINE MINIMIZER REDUCING GRADIENT FROM 37219.3 TO 37.2193 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 1045.7811 1997.0829 3522.4094 977.9819 -36.4562 2931.0935 0.0000 236055.7818 0.0000 246493.6744 0.0000 246493.6744 246493.6744 0.0000 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 1053.7753 2006.3942 3550.0722 981.0079 -36.4549 2931.1002 0.0000 236048.5860 0.0000 246534.4809 0.0000 246534.4809 246534.4809 0.0000 LINE MINIMIZER BRACKET: DX 0.000676002 0.000676002 DU -3.20343 40.8065 DUDX -37219.3 27761.8 93041.7 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 1044.9896 1995.4222 3517.1285 977.4355 -36.4552 2931.8442 0.0000 236059.3037 0.0000 246489.6684 0.0000 246489.6684 246489.6684 0.0000 LINE MINIMIZER BRACKET: DX 0.000387284 0.000288719 DU -7.2094 4.00597 DUDX -37219.3 -4.21712 27761.8 LINE MINIMIZER REDUCING GRADIENT FROM 42519.4 TO 42.5194 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 1045.1921 1998.5431 3521.9308 978.6197 -36.4583 2926.9626 0.0000 236050.8932 0.0000 246485.6832 0.0000 246485.6832 246485.6832 0.0000 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 1055.4583 2009.7720 3545.7019 982.2115 -36.4556 2924.8348 0.0000 236044.0418 0.0000 246525.5646 0.0000 246525.5646 246525.5646 0.0000 LINE MINIMIZER BRACKET: DX 0.000609236 0.000609236 DU -3.98519 39.8813 DUDX -42519.4 29424.9 101573 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 1043.9033 1996.2851 3517.6677 977.8437 -36.4577 2928.6276 0.0000 236054.1468 0.0000 246482.0165 0.0000 246482.0165 246482.0165 0.0000 LINE MINIMIZER BRACKET: DX 0.00036002 0.000249216 DU -7.6519 3.66671 DUDX -42519.4 0.220065 29424.9 LINE MINIMIZER REDUCING GRADIENT FROM 37201.3 TO 37.2013 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 1044.4709 1999.7625 3521.3429 981.3550 -36.4765 2922.8576 0.0000 236045.3024 0.0000 246478.6149 0.0000 246478.6149 246478.6149 0.0000 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 1054.5783 2012.0044 3546.4317 987.3485 -36.4885 2920.2890 0.0000 236038.1304 0.0000 246522.2939 0.0000 246522.2939 246522.2939 0.0000 LINE MINIMIZER BRACKET: DX 0.000722308 0.000722308 DU -3.40159 43.6789 DUDX -37201.3 27809.8 93250.3 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 1043.0751 1997.2024 3517.1564 979.5494 -36.4693 2924.9286 0.0000 236048.8811 0.0000 246474.3237 0.0000 246474.3237 246474.3237 0.0000 LINE MINIMIZER BRACKET: DX 0.000413455 0.000308852 DU -7.69284 4.29124 DUDX -37201.3 -9.1791 27809.8 LINE MINIMIZER REDUCING GRADIENT FROM 41159.5 TO 41.1595 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 1045.2706 2001.6062 3524.9199 980.2307 -36.4956 2917.2614 0.0000 236038.9773 0.0000 246471.7704 0.0000 246471.7704 246471.7704 0.0000 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 1057.6468 2015.5046 3556.0549 983.5613 -36.5143 2912.9876 0.0000 236030.8898 0.0000 246520.1307 0.0000 246520.1307 246520.1307 0.0000 LINE MINIMIZER BRACKET: DX 0.000679202 0.000679202 DU -2.55329 48.3603 DUDX -41159.5 33654.3 108874 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 1043.0485 1998.4520 3518.5302 979.5960 -36.4847 2920.2822 0.0000 236043.2080 0.0000 246466.6321 0.0000 246466.6321 246466.6321 0.0000 LINE MINIMIZER BRACKET: DX 0.000373724 0.000305479 DU -7.69158 5.13828 DUDX -41159.5 -3.58744 33654.3 LINE MINIMIZER REDUCING GRADIENT FROM 40150.4 TO 40.1504 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 1047.9057 2005.3408 3526.4628 977.0293 -36.4858 2911.5847 0.0000 236032.4387 0.0000 246464.2763 0.0000 246464.2763 246464.2763 0.0000 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 1064.2161 2021.7590 3557.7426 977.3730 -36.4786 2906.6199 0.0000 236023.5741 0.0000 246514.8062 0.0000 246514.8062 246514.8062 0.0000 LINE MINIMIZER BRACKET: DX 0.000715056 0.000715056 DU -2.35586 50.5299 DUDX -40150.4 33592.1 107896 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 1044.3078 2001.0257 3519.9477 977.8353 -36.4863 2915.0744 0.0000 236037.1069 0.0000 246458.8115 0.0000 246458.8115 246458.8115 0.0000 LINE MINIMIZER BRACKET: DX 0.000389461 0.000325594 DU -7.82067 5.46482 DUDX -40150.4 -10.8944 33592.1 LINE MINIMIZER REDUCING GRADIENT FROM 39441.8 TO 39.4418 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 1049.4369 2007.9549 3524.9456 979.0993 -36.4999 2907.8402 0.0000 236027.0210 0.0000 246459.7980 0.0000 246459.7980 246459.7980 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000722104 DU 0 0.986549 DUDX -39441.8 -39441.8 42171.6 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 1045.4282 2003.2062 3518.6357 978.0287 -36.4939 2911.1280 0.0000 236031.9980 0.0000 246451.9309 0.0000 246451.9309 246451.9309 0.0000 LINE MINIMIZER BRACKET: DX 0.000348964 0.00037314 DU -6.8806 7.86715 DUDX -39441.8 -0.119855 42171.6 LINE MINIMIZER REDUCING GRADIENT FROM 40737.1 TO 40.7371 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 1048.6981 2007.6028 3521.7835 982.7633 -36.4934 2902.1777 0.0000 236023.0577 0.0000 246449.5898 0.0000 246449.5898 246449.5898 0.0000 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 1063.7273 2021.5340 3548.4008 990.2464 -36.4846 2896.6367 0.0000 236016.0217 0.0000 246500.0822 0.0000 246500.0822 246500.0822 0.0000 LINE MINIMIZER BRACKET: DX 0.000702246 0.000702246 DU -2.34105 50.4924 DUDX -40737.1 34147.2 109855 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 1045.7787 2004.4222 3517.4378 980.2661 -36.4946 2905.8302 0.0000 236026.8940 0.0000 246444.1344 0.0000 246444.1344 246444.1344 0.0000 LINE MINIMIZER BRACKET: DX 0.000382353 0.000319893 DU -7.79643 5.45538 DUDX -40737.1 -23.6368 34147.2 LINE MINIMIZER REDUCING GRADIENT FROM 41321 TO 41.321 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 1049.2496 2008.2059 3524.1945 978.8927 -36.4858 2898.7693 0.0000 236019.5337 0.0000 246442.3599 0.0000 246442.3599 246442.3599 0.0000 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 1064.4279 2021.5096 3556.3621 980.6727 -36.4689 2895.2845 0.0000 236014.1698 0.0000 246495.9577 0.0000 246495.9577 246495.9577 0.0000 LINE MINIMIZER BRACKET: DX 0.000708034 0.000708034 DU -1.77453 53.5978 DUDX -41321 36413.9 115235 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 1046.1966 2005.2551 3517.8763 979.1429 -36.4910 2901.6303 0.0000 236022.7297 0.0000 246436.3399 0.0000 246436.3399 246436.3399 0.0000 LINE MINIMIZER BRACKET: DX 0.000376814 0.00033122 DU -7.79453 6.02001 DUDX -41321 -32.5907 36413.9 LINE MINIMIZER REDUCING GRADIENT FROM 39203.3 TO 39.2033 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 1047.1888 2007.9228 3526.3474 976.6554 -36.4768 2893.2437 0.0000 236016.9715 0.0000 246431.8528 0.0000 246431.8528 246431.8528 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 1057.2238 2018.6118 3555.2575 976.5496 -36.4561 2887.8979 0.0000 236012.9023 0.0000 246471.9867 0.0000 246471.9867 246471.9867 0.0000 LINE MINIMIZER BRACKET: DX 0.000681583 0.000681583 DU -4.48709 40.1339 DUDX -39203.3 26064.6 91842 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 1045.7220 2005.8980 3520.5105 977.3626 -36.4832 2896.2318 0.0000 236019.0686 0.0000 246428.3103 0.0000 246428.3103 246428.3103 0.0000 LINE MINIMIZER BRACKET: DX 0.000409511 0.000272072 DU -8.02958 3.54249 DUDX -39203.3 -12.051 26064.6 LINE MINIMIZER REDUCING GRADIENT FROM 45236.2 TO 45.2362 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 1047.0456 2009.1057 3520.4196 978.2440 -36.4747 2888.5570 0.0000 236014.8927 0.0000 246421.7898 0.0000 246421.7898 246421.7898 0.0000 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 1055.7146 2019.3856 3536.9595 981.1400 -36.4606 2883.4931 0.0000 236012.2056 0.0000 246452.4378 0.0000 246452.4378 246452.4378 0.0000 LINE MINIMIZER BRACKET: DX 0.000552449 0.000552449 DU -6.52053 30.6481 DUDX -45236.2 21704.1 89454.2 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 1045.8219 2007.2938 3518.6312 977.7376 -36.4781 2890.7634 0.0000 236016.0821 0.0000 246419.8518 0.0000 246419.8518 246419.8518 0.0000 LINE MINIMIZER BRACKET: DX 0.000373525 0.000178924 DU -8.45847 1.93794 DUDX -45236.2 -29.817 21704.1 LINE MINIMIZER REDUCING GRADIENT FROM 43092.3 TO 43.0923 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 1046.6187 2010.4283 3519.1902 976.1501 -36.4711 2884.6311 0.0000 236013.6195 0.0000 246414.1667 0.0000 246414.1667 246414.1667 0.0000 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 1054.6336 2020.3001 3536.5106 976.5616 -36.4591 2880.9761 0.0000 236012.5208 0.0000 246445.0437 0.0000 246445.0437 246445.0437 0.0000 LINE MINIMIZER BRACKET: DX 0.000553555 0.000553555 DU -5.6851 30.877 DUDX -43092.3 22621.1 89139.2 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 1045.5404 2008.5914 3517.1058 976.4703 -36.4741 2886.4711 0.0000 236014.3126 0.0000 246412.0175 0.0000 246412.0175 246412.0175 0.0000 LINE MINIMIZER BRACKET: DX 0.0003632 0.000190355 DU -7.83437 2.14928 DUDX -43092.3 -27.4983 22621.1 LINE MINIMIZER REDUCING GRADIENT FROM 40448.3 TO 40.4483 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 1042.3633 2008.6607 3524.5460 975.6566 -36.4538 2879.2225 0.0000 236013.6596 0.0000 246407.6549 0.0000 246407.6549 246407.6549 0.0000 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 1047.2555 2015.2684 3549.6926 976.8231 -36.4291 2874.6018 0.0000 236014.2973 0.0000 246441.5096 0.0000 246441.5096 246441.5096 0.0000 LINE MINIMIZER BRACKET: DX 0.00057697 0.00057697 DU -4.36256 33.8547 DUDX -40448.3 25420.8 92123 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 1042.6449 2007.8613 3519.5762 975.7355 -36.4621 2881.7222 0.0000 236013.7573 0.0000 246404.8353 0.0000 246404.8353 246404.8353 0.0000 LINE MINIMIZER BRACKET: DX 0.00035462 0.000222349 DU -7.18215 2.81959 DUDX -40448.3 -31.964 25420.8 LINE MINIMIZER REDUCING GRADIENT FROM 39143.8 TO 39.1438 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 1038.7652 2007.2613 3523.9581 975.0083 -36.4716 2876.9445 0.0000 236015.8984 0.0000 246401.3643 0.0000 246401.3643 246401.3643 0.0000 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 1043.8832 2013.6228 3546.3667 976.3679 -36.4767 2875.0641 0.0000 236019.3026 0.0000 246438.1306 0.0000 246438.1306 246438.1306 0.0000 LINE MINIMIZER BRACKET: DX 0.000598847 0.000598847 DU -3.47103 36.7663 DUDX -39143.8 27630.2 95436 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 1039.2914 2006.6681 3519.9536 975.0555 -36.4682 2878.5939 0.0000 236014.8554 0.0000 246397.9496 0.0000 246397.9496 246397.9496 0.0000 LINE MINIMIZER BRACKET: DX 0.000351344 0.000247503 DU -6.88571 3.41469 DUDX -39143.8 -24.2035 27630.2 LINE MINIMIZER REDUCING GRADIENT FROM 35846.1 TO 35.8461 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 1034.1542 2005.8200 3523.2553 978.2763 -36.4911 2872.3300 0.0000 236018.4991 0.0000 246395.8439 0.0000 246395.8439 246395.8439 0.0000 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 1039.2615 2012.8418 3546.0229 983.7945 -36.5093 2869.4113 0.0000 236023.4817 0.0000 246438.3044 0.0000 246438.3044 246438.3044 0.0000 LINE MINIMIZER BRACKET: DX 0.000673498 0.000673498 DU -2.10571 42.4605 DUDX -35846.1 29724.6 96702.5 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 1035.2214 2005.2336 3519.3487 976.5344 -36.4813 2874.7856 0.0000 236016.6852 0.0000 246391.3275 0.0000 246391.3275 246391.3275 0.0000 LINE MINIMIZER BRACKET: DX 0.000368798 0.0003047 DU -6.62207 4.51636 DUDX -35846.1 -44.2328 29724.6 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 1035.0211 2005.2200 3519.5599 976.6874 -36.4823 2874.5111 0.0000 236016.8543 0.0000 246391.3715 0.0000 246391.3715 246391.3715 0.0000 LINE MINIMIZER BRACKET: DX 0.000368798 3.047e-05 DU -6.62207 0.0439312 DUDX -35846.1 -44.2328 2922.73 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 1035.2004 2005.2316 3519.3680 976.5494 -36.4814 2874.7579 0.0000 236016.7018 0.0000 246391.3277 0.0000 246391.3277 246391.3277 0.0000 LINE MINIMIZER BRACKET: DX 0.000368798 3.047e-06 DU -6.62207 0.000143701 DUDX -35846.1 -44.2328 252.376 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 1035.2163 2005.2331 3519.3533 976.5380 -36.4813 2874.7789 0.0000 236016.6895 0.0000 246391.3278 0.0000 246391.3278 246391.3278 0.0000 LINE MINIMIZER BRACKET: DX 0.000368798 7.3734e-07 DU -6.62207 0.000249866 DUDX -35846.1 -44.2328 27.5432 LINE MINIMIZER REDUCING GRADIENT FROM 33401 TO 33.401 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 1029.6559 2004.1376 3524.0988 978.9420 -36.5332 2868.4685 0.0000 236020.4758 0.0000 246389.2453 0.0000 246389.2453 246389.2453 0.0000 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 1033.4520 2011.5457 3550.0684 983.9343 -36.5799 2866.2250 0.0000 236025.7532 0.0000 246434.3988 0.0000 246434.3988 246434.3988 0.0000 LINE MINIMIZER BRACKET: DX 0.000759958 0.000759958 DU -2.08243 45.1534 DUDX -33401 28085 91104.2 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 1031.0417 2003.5880 3519.3076 977.5257 -36.5102 2870.8808 0.0000 236018.5661 0.0000 246384.3996 0.0000 246384.3996 246384.3996 0.0000 LINE MINIMIZER BRACKET: DX 0.000413757 0.000346201 DU -6.92821 4.84579 DUDX -33401 -49.0845 28085 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 1030.8166 2003.5638 3519.5886 977.6431 -36.5126 2870.6037 0.0000 236018.7432 0.0000 246384.4465 0.0000 246384.4465 246384.4465 0.0000 LINE MINIMIZER BRACKET: DX 0.000413757 3.46201e-05 DU -6.92821 0.04689 DUDX -33401 -49.0845 2753.02 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 1031.0183 2003.5848 3519.3338 977.5372 -36.5105 2870.8527 0.0000 236018.5841 0.0000 246384.4004 0.0000 246384.4004 246384.4004 0.0000 LINE MINIMIZER BRACKET: DX 0.000413757 3.46201e-06 DU -6.92821 0.00079719 DUDX -33401 -49.0845 231.023 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 1031.0393 2003.5877 3519.3102 977.5268 -36.5103 2870.8779 0.0000 236018.5677 0.0000 246384.3995 0.0000 246384.3995 246384.3995 0.0000 LINE MINIMIZER BRACKET: DX 3.46201e-07 3.11581e-06 DU -9.1456e-05 0.000888646 DUDX -49.0845 -21.0744 231.023 LINE MINIMIZER REDUCING GRADIENT FROM 40430.1 TO 40.4301 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 1027.3510 2002.7667 3523.8542 976.8123 -36.5521 2865.1673 0.0000 236020.8783 0.0000 246380.2776 0.0000 246380.2776 246380.2776 0.0000 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 1032.3903 2010.7946 3547.0366 978.2854 -36.5879 2863.7249 0.0000 236024.7487 0.0000 246420.3926 0.0000 246420.3926 246420.3926 0.0000 LINE MINIMIZER BRACKET: DX 0.000641314 0.000641314 DU -4.12189 40.115 DUDX -40430.1 27768.1 97746.5 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 1027.8177 2002.0382 3519.7579 976.8386 -36.5358 2867.0077 0.0000 236019.7530 0.0000 246376.6772 0.0000 246376.6772 246376.6772 0.0000 LINE MINIMIZER BRACKET: DX 0.000380927 0.000260387 DU -7.72223 3.60034 DUDX -40430.1 -62.0435 27768.1 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 1027.7073 2002.0456 3520.0291 976.8197 -36.5375 2866.7934 0.0000 236019.8535 0.0000 246376.7111 0.0000 246376.7111 246376.7111 0.0000 LINE MINIMIZER BRACKET: DX 0.000380927 2.60387e-05 DU -7.72223 0.0338188 DUDX -40430.1 -62.0435 2711.07 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 1027.8060 2002.0383 3519.7836 976.8365 -36.5360 2866.9860 0.0000 236019.7626 0.0000 246376.6770 0.0000 246376.6770 246376.6770 0.0000 LINE MINIMIZER BRACKET: DX 2.60387e-06 2.34349e-05 DU -0.000191857 0.0340106 DUDX -62.0435 215.173 2711.07 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 1027.8103 2002.0383 3519.7740 976.8373 -36.5360 2866.9940 0.0000 236019.7587 0.0000 246376.6767 0.0000 246376.6767 246376.6767 0.0000 LINE MINIMIZER BRACKET: DX 1.63404e-06 9.69838e-07 DU -0.000557244 0.000365387 DUDX -62.0435 111.917 215.173 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 1027.8112 2002.0383 3519.7720 976.8374 -36.5359 2866.9957 0.0000 236019.7582 0.0000 246376.6770 0.0000 246376.6770 246376.6770 0.0000 LINE MINIMIZER BRACKET: DX 2.01878e-07 9.69838e-07 DU -0.000282757 0.000365387 DUDX 90.4228 111.917 215.173 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 1027.8103 2002.0383 3519.7740 976.8373 -36.5360 2866.9940 0.0000 236019.7587 0.0000 246376.6767 0.0000 246376.6767 246376.6767 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 39437.3 TO 39.4373 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 1024.7199 2002.1464 3525.3937 982.1114 -36.5462 2860.2809 0.0000 236017.8762 0.0000 246375.9824 0.0000 246375.9824 246375.9824 0.0000 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 1031.0211 2011.3938 3555.0082 989.8692 -36.5501 2857.6234 0.0000 236017.6002 0.0000 246425.9657 0.0000 246425.9657 246425.9657 0.0000 LINE MINIMIZER BRACKET: DX 0.000651522 0.000651522 DU -0.694301 49.9833 DUDX -39437.3 37530 116276 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 1025.0818 2000.9573 3519.6694 979.2368 -36.5420 2863.0626 0.0000 236018.5918 0.0000 246370.0577 0.0000 246370.0577 246370.0577 0.0000 LINE MINIMIZER BRACKET: DX 0.000334756 0.000316766 DU -6.61894 5.92464 DUDX -39437.3 -57.1083 37530 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 1024.9478 2000.9793 3519.9867 979.4978 -36.5425 2862.7427 0.0000 236018.5032 0.0000 246370.1151 0.0000 246370.1151 246370.1151 0.0000 LINE MINIMIZER BRACKET: DX 0.000334756 3.16766e-05 DU -6.61894 0.0573813 DUDX -39437.3 -57.1083 3685.49 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 1025.0675 2000.9585 3519.6985 979.2626 -36.5420 2863.0302 0.0000 236018.5826 0.0000 246370.0579 0.0000 246370.0579 246370.0579 0.0000 LINE MINIMIZER BRACKET: DX 0.000334756 3.16766e-06 DU -6.61894 0.000179319 DUDX -39437.3 -57.1083 316.999 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 1025.0782 2000.9576 3519.6766 979.2433 -36.5420 2863.0544 0.0000 236018.5900 0.0000 246370.0582 0.0000 246370.0582 246370.0582 0.0000 LINE MINIMIZER BRACKET: DX 0.000334756 7.95391e-07 DU -6.61894 0.000441575 DUDX -39437.3 -57.1083 36.825 LINE MINIMIZER REDUCING GRADIENT FROM 36986.6 TO 36.9866 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 1026.7037 2004.2938 3524.0478 982.1596 -36.5678 2858.6959 0.0000 236011.5351 0.0000 246370.8681 0.0000 246370.8681 246370.8681 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000698389 DU 0 0.809951 DUDX -36986.6 -36986.6 39462.8 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 1024.3321 2001.3160 3518.8970 980.3330 -36.5554 2860.5042 0.0000 236014.9574 0.0000 246363.7843 0.0000 246363.7843 246363.7843 0.0000 LINE MINIMIZER BRACKET: DX 0.000338578 0.000359811 DU -6.27393 7.08388 DUDX -36986.6 -39.0983 39462.8 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 1024.4218 2001.4932 3519.1346 980.4846 -36.5567 2860.2812 0.0000 236014.5953 0.0000 246363.8541 0.0000 246363.8541 246363.8541 0.0000 LINE MINIMIZER BRACKET: DX 0.000338578 3.59811e-05 DU -6.27393 0.0698253 DUDX -36986.6 -39.0983 3898.5 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 1024.3396 2001.3325 3518.9179 980.3478 -36.5556 2860.4815 0.0000 236014.9215 0.0000 246363.7853 0.0000 246363.7853 246363.7853 0.0000 LINE MINIMIZER BRACKET: DX 0.000338578 3.59811e-06 DU -6.27393 0.00108823 DUDX -36986.6 -39.0983 354.549 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 1024.3329 2001.3176 3518.8990 980.3344 -36.5554 2860.5019 0.0000 236014.9540 0.0000 246363.7845 0.0000 246363.7845 246363.7845 0.0000 LINE MINIMIZER BRACKET: DX 0.000338578 3.59811e-07 DU -6.27393 0.000236655 DUDX -36986.6 -39.0983 0.268786 LINE MINIMIZER REDUCING GRADIENT FROM 31404.6 TO 31.4046 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 1029.0252 2006.6498 3528.8375 980.6049 -36.5702 2856.4957 0.0000 236001.1267 0.0000 246366.1697 0.0000 246366.1697 246366.1697 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000836935 DU 0 2.38519 DUDX -31404.6 -31404.6 37146.3 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 1024.9241 2002.4528 3520.2354 980.0818 -36.5632 2858.2379 0.0000 236008.3885 0.0000 246357.7574 0.0000 246357.7574 246357.7574 0.0000 LINE MINIMIZER BRACKET: DX 0.000383652 0.000453283 DU -6.02713 8.41232 DUDX -31404.6 -11.2086 37146.3 LINE MINIMIZER REDUCING GRADIENT FROM 33652.7 TO 33.6527 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 1031.8029 2009.1073 3529.8324 982.0310 -36.5773 2853.8917 0.0000 235989.4750 0.0000 246359.5630 0.0000 246359.5630 246359.5630 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000798608 DU 0 1.80569 DUDX -33652.7 -33652.7 38183.2 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 1026.5731 2004.1772 3521.6285 980.6158 -36.5708 2855.7554 0.0000 235999.2838 0.0000 246351.4630 0.0000 246351.4630 246351.4630 0.0000 LINE MINIMIZER BRACKET: DX 0.000374165 0.000424443 DU -6.29432 8.10001 DUDX -33652.7 1.63073 38183.2 LINE MINIMIZER REDUCING GRADIENT FROM 33893.4 TO 33.8934 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 1035.4622 2011.6075 3529.8080 983.3616 -36.5724 2851.4222 0.0000 235977.4792 0.0000 246352.5682 0.0000 246352.5682 246352.5682 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000811302 DU 0 1.10518 DUDX -33893.4 -33893.4 36591.9 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 1029.4627 2006.2969 3522.3955 981.5511 -36.5726 2853.1900 0.0000 235988.5333 0.0000 246344.8569 0.0000 246344.8569 246344.8569 0.0000 LINE MINIMIZER BRACKET: DX 0.000389977 0.000421325 DU -6.60611 7.71129 DUDX -33893.4 5.30723 36591.9 LINE MINIMIZER REDUCING GRADIENT FROM 36237.5 TO 36.2375 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 1038.6762 2013.8994 3530.0919 984.4586 -36.5469 2851.5793 0.0000 235965.1240 0.0000 246347.2826 0.0000 246347.2826 246347.2826 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00077467 DU 0 2.42566 DUDX -36237.5 -36237.5 42522.3 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 1032.2360 2008.2981 3522.5267 982.5029 -36.5618 2851.9189 0.0000 235977.4756 0.0000 246338.3963 0.0000 246338.3963 246338.3963 0.0000 LINE MINIMIZER BRACKET: DX 0.000356528 0.000418142 DU -6.46058 8.88624 DUDX -36237.5 -10.663 42522.3 LINE MINIMIZER REDUCING GRADIENT FROM 35190.2 TO 35.1902 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 1039.7789 2015.6776 3532.7661 981.5479 -36.5336 2853.1548 0.0000 235955.0650 0.0000 246341.4569 0.0000 246341.4569 246341.4569 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000756976 DU 0 3.06055 DUDX -35190.2 -35190.2 43205.2 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 1034.1183 2010.2568 3523.7100 981.7302 -36.5502 2851.9933 0.0000 235967.1728 0.0000 246332.4313 0.0000 246332.4313 246332.4313 0.0000 LINE MINIMIZER BRACKET: DX 0.000339484 0.000417493 DU -5.96506 9.02561 DUDX -35190.2 23.8542 43205.2 LINE MINIMIZER REDUCING GRADIENT FROM 33072.5 TO 33.0725 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 1038.1594 2017.3232 3531.0537 982.5966 -36.5341 2853.6541 0.0000 235946.5462 0.0000 246332.7990 0.0000 246332.7990 246332.7990 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000750191 DU 0 0.367662 DUDX -33072.5 -33072.5 34113.1 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 1034.7964 2012.5659 3524.4881 981.8403 -36.5431 2852.3795 0.0000 235956.7881 0.0000 246326.3150 0.0000 246326.3150 246326.3150 0.0000 LINE MINIMIZER BRACKET: DX 0.000369618 0.000380573 DU -6.11625 6.48391 DUDX -33072.5 -20.9342 34113.1 LINE MINIMIZER REDUCING GRADIENT FROM 33619.1 TO 33.6191 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 1036.9805 2018.5792 3531.1636 981.3317 -36.5519 2854.7550 0.0000 235936.9776 0.0000 246323.2357 0.0000 246323.2357 246323.2357 0.0000 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 1048.3404 2032.7730 3554.6059 982.9362 -36.5542 2860.2010 0.0000 235918.7552 0.0000 246361.0575 0.0000 246361.0575 246361.0575 0.0000 LINE MINIMIZER BRACKET: DX 0.000696227 0.000696227 DU -3.07932 37.8218 DUDX -33619.1 24835.9 83974.7 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 1034.9502 2015.0310 3526.2799 981.2894 -36.5490 2853.3783 0.0000 235945.1923 0.0000 246319.5721 0.0000 246319.5721 246319.5721 0.0000 LINE MINIMIZER BRACKET: DX 0.000400736 0.000295491 DU -6.74297 3.66365 DUDX -33619.1 -20.2598 24835.9 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 34820.6 TO 34.8206 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 1211.0238 2098.9170 4807.8898 1064.6429 -36.5146 2878.4109 0.0000 235932.5535 0.0000 247956.9233 0.0000 247956.9233 247956.9233 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00510365 DU 0 1637.35 DUDX -34820.6 -34820.6 667275 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 1033.3512 2012.8947 3534.1810 979.2623 -36.5446 2853.4947 0.0000 235943.6327 0.0000 246320.2721 0.0000 246320.2721 246320.2721 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000510365 DU 0 0.70008 DUDX -34820.6 -34820.6 37545 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 1033.6483 2013.7122 3526.6585 980.0241 -36.5468 2853.3684 0.0000 235944.4343 0.0000 246315.2990 0.0000 246315.2990 246315.2990 0.0000 LINE MINIMIZER BRACKET: DX 0.000245511 0.000264854 DU -4.27308 4.97316 DUDX -34820.6 6.73621 37545 LINE MINIMIZER REDUCING GRADIENT FROM 25331.7 TO 25.3317 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 1190.2553 2065.8245 3746.9727 1004.6052 -36.6606 2864.9531 0.0000 235924.5053 0.0000 246760.4555 0.0000 246760.4555 246760.4555 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00447367 DU 0 445.156 DUDX -25331.7 -25331.7 222712 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 1033.2317 2011.2934 3526.1518 980.2001 -36.5583 2853.0163 0.0000 235942.2570 0.0000 246309.5920 0.0000 246309.5920 246309.5920 0.0000 LINE MINIMIZER BRACKET: DX 0.000453893 0.00401978 DU -5.707 450.863 DUDX -25331.7 187.585 222712 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 1033.1076 2011.4572 3525.9656 980.1589 -36.5571 2853.0362 0.0000 235942.4730 0.0000 246309.6413 0.0000 246309.6413 246309.6413 0.0000 LINE MINIMIZER BRACKET: DX 4.53893e-05 0.00401978 DU -0.049341 450.863 DUDX -2364.01 187.585 222712 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 1033.2177 2011.3090 3526.1308 980.1957 -36.5582 2853.0181 0.0000 235942.2784 0.0000 246309.5915 0.0000 246309.5915 246309.5915 0.0000 LINE MINIMIZER BRACKET: DX 4.08504e-05 4.53893e-06 DU -0.0498153 0.000474341 DUDX -2364.01 -67.5682 187.585 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 1033.2204 2011.3059 3526.1349 980.1966 -36.5582 2853.0178 0.0000 235942.2739 0.0000 246309.5913 0.0000 246309.5913 246309.5913 0.0000 LINE MINIMIZER BRACKET: DX 8.91153e-07 3.64778e-06 DU -0.000236925 0.000711266 DUDX -67.5682 -17.4723 187.585 LINE MINIMIZER REDUCING GRADIENT FROM 32183.8 TO 32.1838 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 1069.3464 2030.3728 3636.0786 994.4918 -36.6579 2855.2846 0.0000 235921.4820 0.0000 246470.3983 0.0000 246470.3983 246470.3983 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00247914 DU 0 160.807 DUDX -32183.8 -32183.8 161643 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 1033.1511 2008.7863 3526.3118 980.6864 -36.5744 2851.9524 0.0000 235938.6725 0.0000 246302.9859 0.0000 246302.9859 246302.9859 0.0000 LINE MINIMIZER BRACKET: DX 0.000411078 0.00206807 DU -6.60533 167.412 DUDX -32183.8 42.1192 161643 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 1033.0496 2008.9367 3525.9696 980.6037 -36.5728 2852.0336 0.0000 235939.0305 0.0000 246303.0510 0.0000 246303.0510 246303.0510 0.0000 LINE MINIMIZER BRACKET: DX 4.11078e-05 0.00206807 DU -0.0650423 167.412 DUDX -3179.99 42.1192 161643 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 1033.1398 2008.8003 3526.2743 980.6778 -36.5743 2851.9602 0.0000 235938.7081 0.0000 246302.9863 0.0000 246302.9863 246302.9863 0.0000 LINE MINIMIZER BRACKET: DX 4.11078e-06 0.00206807 DU -0.00032476 167.412 DUDX -280.085 42.1192 161643 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 1033.1491 2008.7887 3526.3052 980.6849 -36.5744 2851.9537 0.0000 235938.6796 0.0000 246302.9868 0.0000 246302.9868 246302.9868 0.0000 LINE MINIMIZER BRACKET: DX 7.14748e-07 0.00206807 DU -0.000878724 167.412 DUDX -13.901 42.1192 161643 LINE MINIMIZER REDUCING GRADIENT FROM 33504.2 TO 33.5042 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 1050.2563 2024.7990 3588.3017 987.8465 -36.6417 2863.8267 0.0000 235918.8596 0.0000 246397.2480 0.0000 246397.2480 246397.2480 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00190688 DU 0 94.2612 DUDX -33504.2 -33504.2 132536 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 1031.9628 2007.5218 3525.2808 980.7471 -36.5879 2853.0590 0.0000 235934.5306 0.0000 246296.5142 0.0000 246296.5142 246296.5142 0.0000 LINE MINIMIZER BRACKET: DX 0.000385165 0.00152171 DU -6.47258 100.734 DUDX -33504.2 -82.186 132536 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 1032.1395 2007.6491 3526.7639 980.9645 -36.5932 2853.6727 0.0000 235932.9125 0.0000 246297.5089 0.0000 246297.5089 246297.5089 0.0000 LINE MINIMIZER BRACKET: DX 0.000385165 0.000152171 DU -6.47258 0.994691 DUDX -33504.2 -82.186 13150.6 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 1031.9640 2007.5185 3525.3810 980.7639 -36.5884 2853.1159 0.0000 235934.3691 0.0000 246296.5239 0.0000 246296.5239 246296.5239 0.0000 LINE MINIMIZER BRACKET: DX 0.000385165 1.52171e-05 DU -6.47258 0.00964462 DUDX -33504.2 -82.186 1240.41 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 1031.9627 2007.5213 3525.2904 980.7487 -36.5879 2853.0647 0.0000 235934.5147 0.0000 246296.5146 0.0000 246296.5146 246296.5146 0.0000 LINE MINIMIZER BRACKET: DX 0.000385165 1.52171e-06 DU -6.47258 0.000313015 DUDX -33504.2 -82.186 50.0658 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 1031.9628 2007.5217 3525.2822 980.7473 -36.5879 2853.0599 0.0000 235934.5286 0.0000 246296.5145 0.0000 246296.5145 246296.5145 0.0000 LINE MINIMIZER BRACKET: DX 0.000385165 2.17211e-07 DU -6.47258 0.000282291 DUDX -33504.2 -82.186 -63.3068 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 1031.9628 2007.5218 3525.2808 980.7471 -36.5879 2853.0590 0.0000 235934.5306 0.0000 246296.5142 0.0000 246296.5142 246296.5142 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 34336.3 TO 34.3363 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 1048.7801 2012.5435 3573.5109 984.7462 -36.5961 2867.3714 0.0000 235914.7730 0.0000 246365.1290 0.0000 246365.1290 246365.1290 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161425 DU 0 68.6147 DUDX -34336.3 -34336.3 119110 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 1031.3168 2005.2118 3524.7298 980.5387 -36.5896 2855.1408 0.0000 235929.9852 0.0000 246290.3334 0.0000 246290.3334 246290.3334 0.0000 LINE MINIMIZER BRACKET: DX 0.000360659 0.00125359 DU -6.18081 74.7955 DUDX -34336.3 52.408 119110 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 1031.2682 2005.3540 3524.4891 980.5310 -36.5895 2854.9043 0.0000 235930.4364 0.0000 246290.3935 0.0000 246290.3935 246290.3935 0.0000 LINE MINIMIZER BRACKET: DX 3.60659e-05 0.00125359 DU -0.0600842 74.7955 DUDX -3384.78 52.408 119110 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 1031.3108 2005.2251 3524.7028 980.5377 -36.5896 2855.1168 0.0000 235930.0304 0.0000 246290.3340 0.0000 246290.3340 246290.3340 0.0000 LINE MINIMIZER BRACKET: DX 3.60659e-06 0.00125359 DU -0.000591542 74.7955 DUDX -291.291 52.408 119110 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 1031.3161 2005.2134 3524.7265 980.5386 -36.5896 2855.1379 0.0000 235929.9907 0.0000 246290.3335 0.0000 246290.3335 246290.3335 0.0000 LINE MINIMIZER BRACKET: DX 4.36673e-07 0.00125359 DU -1.56527e-05 74.7955 DUDX 10.7944 52.408 119110 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 1031.3168 2005.2118 3524.7298 980.5387 -36.5896 2855.1408 0.0000 235929.9852 0.0000 246290.3334 0.0000 246290.3334 246290.3334 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 30777.5 TO 30.7775 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 1050.4092 2007.4368 3564.6879 982.6701 -36.6156 2872.0137 0.0000 235909.1669 0.0000 246349.7690 0.0000 246349.7690 246349.7690 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162228 DU 0 59.4355 DUDX -30777.5 -30777.5 104171 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 1031.8016 2002.8324 3523.3648 980.0194 -36.5956 2858.0816 0.0000 235925.1169 0.0000 246284.6211 0.0000 246284.6211 246284.6211 0.0000 LINE MINIMIZER BRACKET: DX 0.000370317 0.00125196 DU -5.71231 65.1478 DUDX -30777.5 -60.6904 104171 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 1032.4813 2002.4144 3524.3057 979.9783 -36.5976 2859.1958 0.0000 235923.4868 0.0000 246285.2648 0.0000 246285.2648 246285.2648 0.0000 LINE MINIMIZER BRACKET: DX 0.000370317 0.000125196 DU -5.71231 0.643651 DUDX -30777.5 -60.6904 10343.8 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 1031.8578 2002.7818 3523.4269 980.0122 -36.5958 2858.1903 0.0000 235924.9528 0.0000 246284.6261 0.0000 246284.6261 246284.6261 0.0000 LINE MINIMIZER BRACKET: DX 0.000370317 1.25196e-05 DU -5.71231 0.00497333 DUDX -30777.5 -60.6904 979.341 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 1031.8071 2002.8273 3523.3707 980.0187 -36.5956 2858.0925 0.0000 235925.1006 0.0000 246284.6211 0.0000 246284.6211 246284.6211 0.0000 LINE MINIMIZER BRACKET: DX 1.25196e-06 1.12676e-05 DU -5.718e-06 0.00497905 DUDX -60.6904 43.3087 979.341 LINE MINIMIZER REDUCING GRADIENT FROM 30581.6 TO 30.5816 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 1051.2847 2003.4827 3561.5770 989.7741 -36.6040 2870.2234 0.0000 235898.8517 0.0000 246338.5897 0.0000 246338.5897 246338.5897 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00153989 DU 0 53.9686 DUDX -30581.6 -30581.6 100481 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 1032.0959 2000.0920 3523.1406 981.4474 -36.5977 2860.0941 0.0000 235918.8726 0.0000 246279.1448 0.0000 246279.1448 246279.1448 0.0000 LINE MINIMIZER BRACKET: DX 0.000358778 0.00118111 DU -5.47633 59.4449 DUDX -30581.6 49.4708 100481 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 1031.9511 2000.2866 3522.9125 981.2814 -36.5975 2859.8717 0.0000 235919.4924 0.0000 246279.1981 0.0000 246279.1981 246279.1981 0.0000 LINE MINIMIZER BRACKET: DX 3.58778e-05 0.00118111 DU -0.0533585 59.4449 DUDX -3012.06 49.4708 100481 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 1032.0802 2000.1107 3523.1153 981.4305 -36.5976 2860.0716 0.0000 235918.9348 0.0000 246279.1455 0.0000 246279.1455 246279.1455 0.0000 LINE MINIMIZER BRACKET: DX 3.58778e-06 0.00118111 DU -0.00069811 59.4449 DUDX -256.666 49.4708 100481 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 1032.0943 2000.0939 3523.1380 981.4457 -36.5977 2860.0918 0.0000 235918.8787 0.0000 246279.1447 0.0000 246279.1447 246279.1447 0.0000 LINE MINIMIZER BRACKET: DX 3.22415e-06 3.63635e-07 DU -0.000828189 0.000130079 DUDX -256.666 18.4442 49.4708 LINE MINIMIZER REDUCING GRADIENT FROM 26200.9 TO 26.2009 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 1049.5817 2007.3831 3560.0441 977.9357 -36.5938 2879.1955 0.0000 235888.2592 0.0000 246325.8055 0.0000 246325.8055 246325.8055 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170185 DU 0 46.6609 DUDX -26200.9 -26200.9 80959.1 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 1033.0653 1999.3517 3523.0604 979.6335 -36.5969 2863.9074 0.0000 235911.2827 0.0000 246273.7041 0.0000 246273.7041 246273.7041 0.0000 LINE MINIMIZER BRACKET: DX 0.000415807 0.00128604 DU -5.44058 52.1014 DUDX -26200.9 23.7055 80959.1 LINE MINIMIZER REDUCING GRADIENT FROM 29192.3 TO 29.1923 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 1046.9901 2006.7342 3549.2853 980.9856 -36.5694 2878.0875 0.0000 235877.4977 0.0000 246303.0111 0.0000 246303.0111 246303.0111 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139007 DU 0 29.307 DUDX -29192.3 -29192.3 71238.5 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 1034.0379 1999.0650 3523.5173 979.2338 -36.5890 2867.2003 0.0000 235901.3586 0.0000 246267.8240 0.0000 246267.8240 246267.8240 0.0000 LINE MINIMIZER BRACKET: DX 0.000403571 0.000986501 DU -5.88008 35.1871 DUDX -29192.3 40.0446 71238.5 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 1033.8272 1999.0043 3523.2075 979.2446 -36.5898 2866.8407 0.0000 235902.3470 0.0000 246267.8815 0.0000 246267.8815 246267.8815 0.0000 LINE MINIMIZER BRACKET: DX 4.03571e-05 0.000986501 DU -0.0574997 35.1871 DUDX -2880.25 40.0446 71238.5 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 1034.0157 1999.0580 3523.4837 979.2346 -36.5890 2867.1640 0.0000 235901.4565 0.0000 246267.8235 0.0000 246267.8235 246267.8235 0.0000 LINE MINIMIZER BRACKET: DX 3.63214e-05 4.03571e-06 DU -0.0579937 0.000493926 DUDX -2880.25 -251.957 40.0446 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 1034.0232 1999.0604 3523.4949 979.2343 -36.5890 2867.1762 0.0000 235901.4233 0.0000 246267.8233 0.0000 246267.8233 246267.8233 0.0000 LINE MINIMIZER BRACKET: DX 1.35814e-06 2.67757e-06 DU -0.000185342 0.000679268 DUDX -251.957 -153.69 40.0446 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 1034.0259 1999.0612 3523.4991 979.2342 -36.5890 2867.1808 0.0000 235901.4115 0.0000 246267.8238 0.0000 246267.8238 246267.8238 0.0000 LINE MINIMIZER BRACKET: DX 1.35814e-06 5.05081e-07 DU -0.000185342 0.00044802 DUDX -251.957 -153.69 -117.146 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 1034.0232 1999.0604 3523.4949 979.2343 -36.5890 2867.1762 0.0000 235901.4233 0.0000 246267.8233 0.0000 246267.8233 246267.8233 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 29052 TO 29.052 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 1047.9625 2006.5897 3540.5339 985.4014 -36.5445 2879.4983 0.0000 235867.6219 0.0000 246291.0632 0.0000 246291.0632 246291.0632 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130144 DU 0 23.2399 DUDX -29052 -29052 64778.2 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 1035.9171 1999.4175 3521.7419 980.3930 -36.5752 2870.2363 0.0000 235890.8380 0.0000 246261.9685 0.0000 246261.9685 246261.9685 0.0000 LINE MINIMIZER BRACKET: DX 0.000403007 0.000898431 DU -5.8548 29.0947 DUDX -29052 -3.84786 64778.2 LINE MINIMIZER REDUCING GRADIENT FROM 29351.8 TO 29.3518 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 1053.7014 2003.4323 3541.0450 983.6814 -36.5712 2880.9658 0.0000 235858.4264 0.0000 246284.6811 0.0000 246284.6811 246284.6811 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119878 DU 0 22.7126 DUDX -29351.8 -29351.8 67335.7 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 1038.5740 1998.8377 3521.2974 980.7577 -36.5740 2872.8494 0.0000 235880.8743 0.0000 246256.6164 0.0000 246256.6164 246256.6164 0.0000 LINE MINIMIZER BRACKET: DX 0.000364261 0.000834518 DU -5.35212 28.0647 DUDX -29351.8 -32.6341 67335.7 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 1039.5193 1998.9258 3521.9700 980.9192 -36.5738 2873.5283 0.0000 235878.6054 0.0000 246256.8942 0.0000 246256.8942 246256.8942 0.0000 LINE MINIMIZER BRACKET: DX 0.000364261 8.34518e-05 DU -5.35212 0.277775 DUDX -29351.8 -32.6341 6691.28 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 1038.6628 1998.8428 3521.3517 980.7725 -36.5740 2872.9159 0.0000 235880.6470 0.0000 246256.6188 0.0000 246256.6188 246256.6188 0.0000 LINE MINIMIZER BRACKET: DX 0.000364261 8.34518e-06 DU -5.35212 0.00235802 DUDX -29351.8 -32.6341 639.623 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 1038.5828 1998.8382 3521.3027 980.7592 -36.5740 2872.8560 0.0000 235880.8517 0.0000 246256.6165 0.0000 246256.6165 246256.6165 0.0000 LINE MINIMIZER BRACKET: DX 0.000364261 8.34518e-07 DU -5.35212 0.000112846 DUDX -29351.8 -32.6341 34.5901 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 1038.5748 1998.8378 3521.2980 980.7578 -36.5740 2872.8500 0.0000 235880.8718 0.0000 246256.6162 0.0000 246256.6162 246256.6162 0.0000 LINE MINIMIZER BRACKET: DX 8.34518e-08 7.51066e-07 DU -0.000184276 0.000297121 DUDX -32.6341 -25.9111 34.5901 LINE MINIMIZER REDUCING GRADIENT FROM 25461.7 TO 25.4617 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 1055.7167 2003.9988 3549.1619 980.2045 -36.5932 2879.8308 0.0000 235850.7962 0.0000 246283.1156 0.0000 246283.1156 246283.1156 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128649 DU 0 26.4994 DUDX -25461.7 -25461.7 66674.3 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 1040.8874 1998.7773 3522.3212 979.9930 -36.5794 2874.2379 0.0000 235872.4515 0.0000 246252.0890 0.0000 246252.0890 246252.0890 0.0000 LINE MINIMIZER BRACKET: DX 0.000355583 0.000930906 DU -4.52726 31.0266 DUDX -25461.7 -7.75356 66674.3 LINE MINIMIZER REDUCING GRADIENT FROM 24826.2 TO 24.8262 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 1051.3005 2003.8222 3532.3566 982.6826 -36.6340 2884.8044 0.0000 235846.5979 0.0000 246264.9303 0.0000 246264.9303 246264.9303 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122978 DU 0 12.8413 DUDX -24826.2 -24826.2 45712.5 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 1042.5142 1999.1689 3520.5805 980.3951 -36.5988 2877.4188 0.0000 235863.2368 0.0000 246246.7155 0.0000 246246.7155 246246.7155 0.0000 LINE MINIMIZER BRACKET: DX 0.000432836 0.000796942 DU -5.37346 18.2148 DUDX -24826.2 0.351378 45712.5 LINE MINIMIZER REDUCING GRADIENT FROM 31612.8 TO 31.6128 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 1045.1670 2000.3828 3531.1750 983.9969 -36.6395 2885.7603 0.0000 235841.1562 0.0000 246250.9988 0.0000 246250.9988 246250.9988 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00091812 DU 0 4.28328 DUDX -31612.8 -31612.8 40880.4 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 1042.0758 1998.4181 3520.9580 981.5308 -36.6168 2880.5368 0.0000 235853.4970 0.0000 246240.3998 0.0000 246240.3998 246240.3998 0.0000 LINE MINIMIZER BRACKET: DX 0.000400026 0.000518094 DU -6.31569 10.599 DUDX -31612.8 19.175 40880.4 LINE MINIMIZER REDUCING GRADIENT FROM 30254.8 TO 30.2548 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 1041.5099 2000.2588 3534.7497 981.2294 -36.6523 2889.8002 0.0000 235834.8519 0.0000 246245.7476 0.0000 246245.7476 246245.7476 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000915484 DU 0 5.34783 DUDX -30254.8 -30254.8 41918.4 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 1040.3168 1998.0011 3522.4820 980.9198 -36.6320 2883.9434 0.0000 235845.5668 0.0000 246234.5979 0.0000 246234.5979 246234.5979 0.0000 LINE MINIMIZER BRACKET: DX 0.000383665 0.000531819 DU -5.80187 11.1497 DUDX -30254.8 8.32373 41918.4 LINE MINIMIZER REDUCING GRADIENT FROM 26843.7 TO 26.8437 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 1041.2911 2001.2440 3531.5871 982.6463 -36.6683 2892.0858 0.0000 235829.2343 0.0000 246241.4204 0.0000 246241.4204 246241.4204 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000987191 DU 0 6.82247 DUDX -26843.7 -26843.7 40666.2 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 1039.0430 1998.1157 3521.9323 981.1656 -36.6468 2886.7579 0.0000 235838.9627 0.0000 246229.3305 0.0000 246229.3305 246229.3305 0.0000 LINE MINIMIZER BRACKET: DX 0.000392536 0.000594655 DU -5.26747 12.0899 DUDX -26843.7 1.14886 40666.2 LINE MINIMIZER REDUCING GRADIENT FROM 25431.9 TO 25.4319 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 1040.0689 1999.4437 3533.4756 985.0052 -36.6769 2892.5421 0.0000 235823.0331 0.0000 246236.8916 0.0000 246236.8916 246236.8916 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100058 DU 0 7.56113 DUDX -25431.9 -25431.9 40532 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 1037.8835 1997.5032 3522.1540 982.2029 -36.6588 2888.6241 0.0000 235832.7171 0.0000 246224.4261 0.0000 246224.4261 246224.4261 0.0000 LINE MINIMIZER BRACKET: DX 0.000385687 0.000614891 DU -4.90439 12.4655 DUDX -25431.9 6.14208 40532 LINE MINIMIZER REDUCING GRADIENT FROM 25750.8 TO 25.7508 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 1041.3463 2000.1147 3530.8069 978.4359 -36.7040 2898.0288 0.0000 235817.1571 0.0000 246229.1857 0.0000 246229.1857 246229.1857 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000952454 DU 0 4.75959 DUDX -25750.8 -25750.8 35805.5 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 1037.8094 1997.4929 3522.0900 980.2557 -36.6781 2892.2183 0.0000 235826.0971 0.0000 246219.2853 0.0000 246219.2853 246219.2853 0.0000 LINE MINIMIZER BRACKET: DX 0.00039883 0.000553624 DU -5.1408 9.90039 DUDX -25750.8 -19.59 35805.5 LINE MINIMIZER REDUCING GRADIENT FROM 25984.8 TO 25.9848 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 1038.1568 1997.5255 3533.3883 979.7065 -36.6774 2900.9864 0.0000 235810.6032 0.0000 246223.6894 0.0000 246223.6894 246223.6894 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00091323 DU 0 4.40409 DUDX -25984.8 -25984.8 35671.6 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 1036.6248 1996.4523 3523.1599 979.6712 -36.6782 2895.5882 0.0000 235819.4589 0.0000 246214.2771 0.0000 246214.2771 246214.2771 0.0000 LINE MINIMIZER BRACKET: DX 0.000385137 0.000528093 DU -5.00815 9.41224 DUDX -25984.8 -14.0039 35671.6 LINE MINIMIZER REDUCING GRADIENT FROM 26287.3 TO 26.2873 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 1036.7113 1996.7701 3531.1127 979.6756 -36.6774 2905.4611 0.0000 235805.3070 0.0000 246218.3603 0.0000 246218.3603 246218.3603 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000874193 DU 0 4.08314 DUDX -26287.3 -26287.3 35654.7 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 1035.4760 1995.5958 3522.8715 979.3207 -36.6783 2899.4615 0.0000 235813.3492 0.0000 246209.3963 0.0000 246209.3963 246209.3963 0.0000 LINE MINIMIZER BRACKET: DX 0.00037115 0.000503043 DU -4.88082 8.96396 DUDX -26287.3 -9.78793 35654.7 LINE MINIMIZER REDUCING GRADIENT FROM 27025 TO 27.025 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 1037.1742 1996.6815 3527.3084 982.2851 -36.6594 2905.9809 0.0000 235799.6801 0.0000 246212.4509 0.0000 246212.4509 246212.4509 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000825573 DU 0 3.0546 DUDX -27025 -27025 34441.7 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 1035.0081 1995.0814 3521.5049 980.3015 -36.6704 2902.0254 0.0000 235807.2377 0.0000 246204.4886 0.0000 246204.4886 246204.4886 0.0000 LINE MINIMIZER BRACKET: DX 0.000363078 0.000462495 DU -4.90774 7.96234 DUDX -27025 -6.17311 34441.7 LINE MINIMIZER REDUCING GRADIENT FROM 25727.6 TO 25.7276 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 1039.8312 1997.3668 3525.7466 978.0584 -36.6644 2907.5647 0.0000 235794.0751 0.0000 246205.9785 0.0000 246205.9785 246205.9785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000841814 DU 0 1.48994 DUDX -25727.6 -25727.6 29272.5 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 1036.0535 1995.2086 3520.6038 978.9278 -36.6680 2904.3150 0.0000 235800.9815 0.0000 246199.4222 0.0000 246199.4222 246199.4222 0.0000 LINE MINIMIZER BRACKET: DX 0.000393815 0.000447999 DU -5.06642 6.55636 DUDX -25727.6 -3.54 29272.5 LINE MINIMIZER REDUCING GRADIENT FROM 22450.9 TO 22.4509 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 1040.6172 1995.1281 3531.7457 977.6680 -36.6689 2908.5040 0.0000 235787.6284 0.0000 246204.6225 0.0000 246204.6225 246204.6225 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000931982 DU 0 5.20037 DUDX -22450.9 -22450.9 33622.7 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 1036.6089 1994.2734 3521.6939 978.0837 -36.6687 2905.7026 0.0000 235795.5376 0.0000 246195.2313 0.0000 246195.2313 246195.2313 0.0000 LINE MINIMIZER BRACKET: DX 0.00037323 0.000558753 DU -4.19083 9.3912 DUDX -22450.9 -5.97437 33622.7 LINE MINIMIZER REDUCING GRADIENT FROM 22476.4 TO 22.4764 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 1041.2149 1995.8110 3525.6537 979.9556 -36.6672 2910.6236 0.0000 235781.9969 0.0000 246198.5884 0.0000 246198.5884 246198.5884 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000896349 DU 0 3.35709 DUDX -22476.4 -22476.4 29992.7 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 1037.3459 1994.0681 3520.4322 978.5582 -36.6684 2907.5381 0.0000 235789.6372 0.0000 246190.9113 0.0000 246190.9113 246190.9113 0.0000 LINE MINIMIZER BRACKET: DX 0.000384161 0.000512188 DU -4.31998 7.67707 DUDX -22476.4 -7.53795 29992.7 LINE MINIMIZER REDUCING GRADIENT FROM 20109.7 TO 20.1097 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 1040.2958 1995.6692 3528.5103 979.6970 -36.6575 2911.0557 0.0000 235775.3928 0.0000 246193.9633 0.0000 246193.9633 246193.9633 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000957146 DU 0 3.05196 DUDX -20109.7 -20109.7 26473.2 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 1037.5089 1993.9762 3520.9891 978.7558 -36.6640 2908.7961 0.0000 235783.3972 0.0000 246186.7593 0.0000 246186.7593 246186.7593 0.0000 LINE MINIMIZER BRACKET: DX 0.000413076 0.000544071 DU -4.15202 7.20399 DUDX -20109.7 3.08889 26473.2 LINE MINIMIZER REDUCING GRADIENT FROM 24116 TO 24.116 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 1041.2360 1997.9217 3527.3583 977.7241 -36.6486 2911.8412 0.0000 235770.4111 0.0000 246189.8439 0.0000 246189.8439 246189.8439 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000768656 DU 0 3.08454 DUDX -24116 -24116 32150.4 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 1038.0124 1994.9226 3520.8838 978.0473 -36.6577 2909.8346 0.0000 235777.7427 0.0000 246182.7857 0.0000 246182.7857 246182.7857 0.0000 LINE MINIMIZER BRACKET: DX 0.000329499 0.000439157 DU -3.97367 7.05822 DUDX -24116 -1.77094 32150.4 LINE MINIMIZER REDUCING GRADIENT FROM 19034.6 TO 19.0346 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 1039.6531 1998.4205 3527.4031 977.9410 -36.6456 2911.9122 0.0000 235767.0379 0.0000 246185.7221 0.0000 246185.7221 246185.7221 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000935262 DU 0 2.93647 DUDX -19034.6 -19034.6 25272.4 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 1037.8053 1995.7141 3520.8546 977.7054 -36.6528 2910.4780 0.0000 235773.0654 0.0000 246178.9702 0.0000 246178.9702 246178.9702 0.0000 LINE MINIMIZER BRACKET: DX 0.000401418 0.000533844 DU -3.81548 6.75196 DUDX -19034.6 11.3807 25272.4 LINE MINIMIZER REDUCING GRADIENT FROM 21040.6 TO 21.0406 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 1038.0751 1999.8302 3524.3013 978.7296 -36.6475 2910.1280 0.0000 235764.3802 0.0000 246178.7968 0.0000 246178.7968 246178.7968 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 1045.9192 2009.3200 3544.7097 981.5212 -36.6401 2911.6217 0.0000 235756.3388 0.0000 246212.7906 0.0000 246212.7906 246212.7906 0.0000 LINE MINIMIZER BRACKET: DX 0.000822217 0.000822217 DU -0.173382 33.9938 DUDX -21040.6 20585.2 62101.3 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 1036.9980 1997.1205 3520.4703 978.0015 -36.6504 2910.0669 0.0000 235768.5983 0.0000 246174.6051 0.0000 246174.6051 246174.6051 0.0000 LINE MINIMIZER BRACKET: DX 0.000415277 0.00040694 DU -4.36507 4.19169 DUDX -21040.6 8.49485 20585.2 LINE MINIMIZER REDUCING GRADIENT FROM 22350.4 TO 22.3504 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 1037.4765 1999.0845 3525.5656 978.4445 -36.6694 2909.6776 0.0000 235761.1262 0.0000 246174.7055 0.0000 246174.7055 246174.7055 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000761608 DU 0 0.100361 DUDX -22350.4 -22350.4 22579.6 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 1036.3974 1997.4889 3520.7074 977.9850 -36.6601 2909.6539 0.0000 235764.8057 0.0000 246170.3782 0.0000 246170.3782 246170.3782 0.0000 LINE MINIMIZER BRACKET: DX 0.000378572 0.000383036 DU -4.22694 4.3273 DUDX -22350.4 8.94153 22579.6 LINE MINIMIZER REDUCING GRADIENT FROM 20738.1 TO 20.7381 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 1036.8414 1997.7839 3528.3671 975.0082 -36.6509 2909.0461 0.0000 235758.0904 0.0000 246168.4863 0.0000 246168.4863 246168.4863 0.0000 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 1043.5687 2002.7124 3551.0056 973.6446 -36.6393 2910.1512 0.0000 235752.0009 0.0000 246196.4440 0.0000 246196.4440 246196.4440 0.0000 LINE MINIMIZER BRACKET: DX 0.000812278 0.000812278 DU -1.89187 27.9578 DUDX -20738.1 16054.8 52782.7 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 1035.8756 1997.0842 3523.1780 976.1096 -36.6552 2909.0976 0.0000 235760.9481 0.0000 246165.6379 0.0000 246165.6379 246165.6379 0.0000 LINE MINIMIZER BRACKET: DX 0.000457594 0.000354684 DU -4.74021 2.84834 DUDX -20738.1 8.51951 16054.8 LINE MINIMIZER REDUCING GRADIENT FROM 24544.9 TO 24.5449 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 1036.5427 1998.6805 3525.2882 977.1890 -36.6299 2908.8994 0.0000 235754.2346 0.0000 246164.2044 0.0000 246164.2044 246164.2044 0.0000 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 1042.9739 2004.6771 3544.0593 979.8268 -36.6023 2910.4077 0.0000 235748.1508 0.0000 246193.4934 0.0000 246193.4934 246193.4934 0.0000 LINE MINIMIZER BRACKET: DX 0.000683032 0.000683032 DU -1.43349 29.289 DUDX -24544.9 20369.6 65410 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 1035.5307 1997.4114 3522.2708 976.5063 -36.6416 2908.7749 0.0000 235757.1999 0.0000 246161.0522 0.0000 246161.0522 246161.0522 0.0000 LINE MINIMIZER BRACKET: DX 0.000373416 0.000309616 DU -4.58574 3.15225 DUDX -24544.9 -6.45927 20369.6 LINE MINIMIZER REDUCING GRADIENT FROM 23292.2 TO 23.2922 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 1036.8371 1998.0663 3526.1494 977.0409 -36.6113 2910.6598 0.0000 235748.9271 0.0000 246161.0693 0.0000 246161.0693 246161.0693 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000720552 DU 0 0.0171343 DUDX -23292.2 -23292.2 23279.2 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 1035.3885 1997.1653 3521.9057 976.5449 -36.6267 2909.5010 0.0000 235752.9875 0.0000 246156.8662 0.0000 246156.8662 246156.8662 0.0000 LINE MINIMIZER BRACKET: DX 0.000359909 0.000360643 DU -4.18603 4.20317 DUDX -23292.2 14.9381 23279.2 LINE MINIMIZER REDUCING GRADIENT FROM 21134.7 TO 21.1347 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 1037.3350 1998.0053 3527.8868 977.6509 -36.5934 2912.4282 0.0000 235741.4629 0.0000 246158.1756 0.0000 246158.1756 246158.1756 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000800676 DU 0 1.30945 DUDX -21134.7 -21134.7 24521.6 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 1035.4247 1996.9271 3522.1807 976.8073 -36.6116 2910.6426 0.0000 235747.5581 0.0000 246152.9288 0.0000 246152.9288 246152.9288 0.0000 LINE MINIMIZER BRACKET: DX 0.000371584 0.000429092 DU -3.93733 5.24678 DUDX -21134.7 -34.2117 24521.6 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 1035.5255 1996.9696 3522.4901 976.8656 -36.6098 2910.7987 0.0000 235746.9394 0.0000 246152.9792 0.0000 246152.9792 246152.9792 0.0000 LINE MINIMIZER BRACKET: DX 0.000371584 4.29092e-05 DU -3.93733 0.0503347 DUDX -21134.7 -34.2117 2412.71 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 1035.4339 1996.9307 3522.2090 976.8128 -36.6114 2910.6580 0.0000 235747.4966 0.0000 246152.9296 0.0000 246152.9296 246152.9296 0.0000 LINE MINIMIZER BRACKET: DX 0.000371584 4.29092e-06 DU -3.93733 0.000768353 DUDX -21134.7 -34.2117 210.387 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 1035.4256 1996.9274 3522.1835 976.8078 -36.6116 2910.6442 0.0000 235747.5517 0.0000 246152.9287 0.0000 246152.9287 246152.9287 0.0000 LINE MINIMIZER BRACKET: DX 4.29092e-07 3.86182e-06 DU -0.000138644 0.000906997 DUDX -34.2117 -9.75209 210.387 LINE MINIMIZER REDUCING GRADIENT FROM 21542.1 TO 21.5421 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 1039.0762 1998.8798 3530.7931 975.8313 -36.5796 2912.8151 0.0000 235732.2447 0.0000 246153.0606 0.0000 246153.0606 246153.0606 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000800868 DU 0 0.131883 DUDX -21542.1 -21542.1 21861.5 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 1036.3583 1997.1886 3524.2518 976.0754 -36.5961 2911.5020 0.0000 235739.8696 0.0000 246148.6497 0.0000 246148.6497 246148.6497 0.0000 LINE MINIMIZER BRACKET: DX 0.000397396 0.000403472 DU -4.27901 4.41089 DUDX -21542.1 4.96357 21861.5 LINE MINIMIZER REDUCING GRADIENT FROM 19655.9 TO 19.6559 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 1043.4527 2001.2361 3530.6035 976.4074 -36.5645 2915.8730 0.0000 235720.8448 0.0000 246151.8531 0.0000 246151.8531 246151.8531 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000901781 DU 0 3.20341 DUDX -19655.9 -19655.9 26788.6 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 1038.3691 1998.1192 3524.2066 975.9338 -36.5830 2913.1267 0.0000 235731.7219 0.0000 246144.8944 0.0000 246144.8944 246144.8944 0.0000 LINE MINIMIZER BRACKET: DX 0.000381876 0.000519905 DU -3.75532 6.95873 DUDX -19655.9 -7.21835 26788.6 LINE MINIMIZER REDUCING GRADIENT FROM 18534 TO 18.534 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 1047.6127 2002.1568 3532.2547 977.1779 -36.5425 2916.4563 0.0000 235709.8539 0.0000 246148.9698 0.0000 246148.9698 246148.9698 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000985957 DU 0 4.07546 DUDX -18534 -18534 26820.8 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 1040.9312 1998.9226 3524.7903 976.1435 -36.5669 2914.2554 0.0000 235722.6813 0.0000 246141.1574 0.0000 246141.1574 246141.1574 0.0000 LINE MINIMIZER BRACKET: DX 0.000403082 0.000582875 DU -3.73701 7.81248 DUDX -18534 -5.76644 26820.8 LINE MINIMIZER REDUCING GRADIENT FROM 17438.6 TO 17.4386 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 1048.6288 2004.6377 3536.0826 974.8294 -36.5069 2918.9639 0.0000 235700.5101 0.0000 246147.1457 0.0000 246147.1457 246147.1457 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107733 DU 0 5.98829 DUDX -17438.6 -17438.6 28594.1 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 1042.6892 2000.2463 3525.9054 975.3306 -36.5446 2915.7976 0.0000 235714.1675 0.0000 246137.5920 0.0000 246137.5920 246137.5920 0.0000 LINE MINIMIZER BRACKET: DX 0.000408468 0.000668862 DU -3.56536 9.55364 DUDX -17438.6 -12.3153 28594.1 LINE MINIMIZER REDUCING GRADIENT FROM 19846.3 TO 19.8463 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 1047.3171 2004.1601 3537.0294 977.2989 -36.4973 2920.4087 0.0000 235692.1264 0.0000 246141.8432 0.0000 246141.8432 246141.8432 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000968886 DU 0 4.25119 DUDX -19846.3 -19846.3 28641.4 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 1043.4463 2000.9657 3527.4897 975.8235 -36.5258 2917.4318 0.0000 235705.0232 0.0000 246133.6545 0.0000 246133.6545 246133.6545 0.0000 LINE MINIMIZER BRACKET: DX 0.000396732 0.000572154 DU -3.93748 8.18867 DUDX -19846.3 -4.80008 28641.4 LINE MINIMIZER REDUCING GRADIENT FROM 20895.5 TO 20.8955 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 1045.3631 2005.4508 3539.4932 977.4126 -36.4616 2923.6516 0.0000 235682.9209 0.0000 246137.8306 0.0000 246137.8306 246137.8306 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000942635 DU 0 4.17605 DUDX -20895.5 -20895.5 29755.6 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 1043.2040 2001.9570 3529.2757 976.1471 -36.4999 2919.7336 0.0000 235695.7746 0.0000 246129.5920 0.0000 246129.5920 246129.5920 0.0000 LINE MINIMIZER BRACKET: DX 0.00038887 0.000553764 DU -4.0625 8.23856 DUDX -20895.5 3.28421 29755.6 LINE MINIMIZER REDUCING GRADIENT FROM 21723 TO 21.723 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 1044.7135 2007.8241 3536.2257 978.2697 -36.4587 2929.1924 0.0000 235673.8226 0.0000 246133.5895 0.0000 246133.5895 246133.5895 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000929219 DU 0 3.99743 DUDX -21723 -21723 30336 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 1042.6236 2003.5375 3529.1048 976.7187 -36.4834 2923.4095 0.0000 235686.4693 0.0000 246125.3800 0.0000 246125.3800 246125.3800 0.0000 LINE MINIMIZER BRACKET: DX 0.000387809 0.00054141 DU -4.21201 8.20945 DUDX -21723 -1.38957 30336 LINE MINIMIZER REDUCING GRADIENT FROM 20627.2 TO 20.6272 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 1042.9366 2008.9863 3538.3701 980.7740 -36.4255 2929.8211 0.0000 235665.3287 0.0000 246129.7913 0.0000 246129.7913 246129.7913 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000954993 DU 0 4.4113 DUDX -20627.2 -20627.2 29929.6 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 1041.6444 2004.9463 3529.7069 978.0543 -36.4604 2925.7666 0.0000 235677.6934 0.0000 246121.3515 0.0000 246121.3515 246121.3515 0.0000 LINE MINIMIZER BRACKET: DX 0.000390132 0.000564862 DU -4.02852 8.43981 DUDX -20627.2 -16.2876 29929.6 LINE MINIMIZER REDUCING GRADIENT FROM 21551.1 TO 21.5511 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 1042.8370 2010.8160 3538.6351 977.3751 -36.4028 2932.6726 0.0000 235656.8240 0.0000 246122.7570 0.0000 246122.7570 246122.7570 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000893975 DU 0 1.4055 DUDX -21551.1 -21551.1 24803.8 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 1041.2020 2006.9262 3531.1523 977.4520 -36.4343 2928.7269 0.0000 235667.8271 0.0000 246116.8521 0.0000 246116.8521 246116.8521 0.0000 LINE MINIMIZER BRACKET: DX 0.000416596 0.000477379 DU -4.49939 5.90489 DUDX -21551.1 -27.9103 24803.8 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 1041.2624 2007.2371 3531.6198 977.4148 -36.4312 2929.0947 0.0000 235666.7118 0.0000 246116.9094 0.0000 246116.9094 246116.9094 0.0000 LINE MINIMIZER BRACKET: DX 0.000416596 4.77379e-05 DU -4.49939 0.0573246 DUDX -21551.1 -27.9103 2446.29 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 1041.2070 2006.9565 3531.1963 977.4480 -36.4340 2928.7634 0.0000 235667.7153 0.0000 246116.8524 0.0000 246116.8524 246116.8524 0.0000 LINE MINIMIZER BRACKET: DX 0.000416596 4.77379e-06 DU -4.49939 0.000321022 DUDX -21551.1 -27.9103 219.422 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 1041.2027 2006.9306 3531.1587 977.4514 -36.4343 2928.7322 0.0000 235667.8106 0.0000 246116.8520 0.0000 246116.8520 246116.8520 0.0000 LINE MINIMIZER BRACKET: DX 7.00095e-07 4.07369e-06 DU -7.80233e-05 0.000399045 DUDX -27.9103 8.35984 219.422 LINE MINIMIZER REDUCING GRADIENT FROM 23148.8 TO 23.1488 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 1041.9854 2009.6833 3542.3169 981.1630 -36.3652 2931.3911 0.0000 235646.8829 0.0000 246117.0573 0.0000 246117.0573 246117.0573 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00081466 DU 0 0.205307 DUDX -23148.8 -23148.8 23761.2 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 1040.6696 2007.5807 3534.1894 979.0304 -36.4009 2929.7893 0.0000 235657.3192 0.0000 246112.1777 0.0000 246112.1777 246112.1777 0.0000 LINE MINIMIZER BRACKET: DX 0.000402943 0.000411717 DU -4.67429 4.8796 DUDX -23148.8 -25.5094 23761.2 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 1040.7163 2007.7254 3534.7729 979.2200 -36.3974 2929.9256 0.0000 235656.2634 0.0000 246112.2262 0.0000 246112.2262 246112.2262 0.0000 LINE MINIMIZER BRACKET: DX 0.000402943 4.11717e-05 DU -4.67429 0.0484632 DUDX -23148.8 -25.5094 2345.12 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 1040.6735 2007.5946 3534.2454 979.0491 -36.4005 2929.8027 0.0000 235657.2138 0.0000 246112.1785 0.0000 246112.1785 246112.1785 0.0000 LINE MINIMIZER BRACKET: DX 0.000402943 4.11717e-06 DU -4.67429 0.000774704 DUDX -23148.8 -25.5094 211.479 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 1040.6700 2007.5821 3534.1950 979.0323 -36.4009 2929.7906 0.0000 235657.3080 0.0000 246112.1772 0.0000 246112.1772 246112.1772 0.0000 LINE MINIMIZER BRACKET: DX 4.11717e-07 3.70545e-06 DU -0.000562806 0.00133751 DUDX -25.5094 -1.80841 211.479 LINE MINIMIZER REDUCING GRADIENT FROM 23973 TO 23.973 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 1043.9174 2011.1411 3542.1069 978.8144 -36.3341 2935.3007 0.0000 235638.3720 0.0000 246113.3184 0.0000 246113.3184 246113.3184 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00077422 DU 0 1.14126 DUDX -23973 -23973 27063.2 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 1041.2629 2008.5688 3535.2712 978.6714 -36.3702 2932.1399 0.0000 235648.2504 0.0000 246107.7944 0.0000 246107.7944 246107.7944 0.0000 LINE MINIMIZER BRACKET: DX 0.000364686 0.000409534 DU -4.38276 5.52402 DUDX -23973 -39.1847 27063.2 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 1041.4332 2008.7562 3535.6862 978.6596 -36.3666 2932.4309 0.0000 235647.2475 0.0000 246107.8469 0.0000 246107.8469 246107.8469 0.0000 LINE MINIMIZER BRACKET: DX 0.000364686 4.09534e-05 DU -4.38276 0.0525177 DUDX -23973 -39.1847 2659.58 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 1041.2790 2008.5869 3535.3100 978.6699 -36.3698 2932.1687 0.0000 235648.1497 0.0000 246107.7944 0.0000 246107.7944 246107.7944 0.0000 LINE MINIMIZER BRACKET: DX 4.09534e-06 3.68581e-05 DU -5.90387e-05 0.0525767 DUDX -39.1847 230.581 2659.58 LINE MINIMIZER REDUCING GRADIENT FROM 21452.5 TO 21.4525 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 1044.9711 2011.2457 3543.9668 979.9164 -36.3025 2935.6897 0.0000 235630.1640 0.0000 246109.6513 0.0000 246109.6513 246109.6513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000845004 DU 0 1.85694 DUDX -21452.5 -21452.5 25923.4 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 1041.8958 2009.0902 3536.6792 978.9746 -36.3400 2933.5251 0.0000 235639.8521 0.0000 246103.6769 0.0000 246103.6769 246103.6769 0.0000 LINE MINIMIZER BRACKET: DX 0.000383243 0.00046176 DU -4.11744 5.97438 DUDX -21452.5 -20.9791 25923.4 LINE MINIMIZER REDUCING GRADIENT FROM 21369.9 TO 21.3699 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 1044.9483 2012.8421 3542.2700 982.4081 -36.2719 2936.5580 0.0000 235622.6476 0.0000 246105.4024 0.0000 246105.4024 246105.4024 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000847037 DU 0 1.72545 DUDX -21369.9 -21369.9 25558.9 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 1042.3274 2010.1167 3536.5899 980.2731 -36.3096 2934.6808 0.0000 235631.8566 0.0000 246099.5348 0.0000 246099.5348 246099.5348 0.0000 LINE MINIMIZER BRACKET: DX 0.000386661 0.000460376 DU -4.1421 5.86755 DUDX -21369.9 -32.8076 25558.9 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 1042.4862 2010.3157 3536.8740 980.4578 -36.3059 2934.8437 0.0000 235630.9205 0.0000 246099.5920 0.0000 246099.5920 246099.5920 0.0000 LINE MINIMIZER BRACKET: DX 0.000386661 4.60376e-05 DU -4.1421 0.0571675 DUDX -21369.9 -32.8076 2517.29 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 1042.3423 2010.1359 3536.6155 980.2913 -36.3092 2934.6968 0.0000 235631.7625 0.0000 246099.5350 0.0000 246099.5350 246099.5350 0.0000 LINE MINIMIZER BRACKET: DX 0.000386661 4.60376e-06 DU -4.1421 0.000184594 DUDX -21369.9 -32.8076 222.102 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 1042.3307 2010.1210 3536.5956 980.2772 -36.3095 2934.6844 0.0000 235631.8351 0.0000 246099.5345 0.0000 246099.5345 246099.5345 0.0000 LINE MINIMIZER BRACKET: DX 1.03587e-06 3.56789e-06 DU -0.000348543 0.000533137 DUDX -32.8076 24.5438 222.102 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 1042.3304 2010.1206 3536.5950 980.2768 -36.3095 2934.6840 0.0000 235631.8377 0.0000 246099.5349 0.0000 246099.5349 246099.5349 0.0000 LINE MINIMIZER BRACKET: DX 1.03587e-07 3.56789e-06 DU -0.000446689 0.000533137 DUDX 18.8088 24.5438 222.102 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 1042.3307 2010.1210 3536.5956 980.2772 -36.3095 2934.6844 0.0000 235631.8351 0.0000 246099.5345 0.0000 246099.5345 246099.5345 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 22099.7 TO 22.0997 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 1043.9648 2013.6250 3545.2216 979.9150 -36.2355 2937.5274 0.0000 235615.8827 0.0000 246099.9009 0.0000 246099.9009 246099.9009 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000806961 DU 0 0.366427 DUDX -22099.7 -22099.7 22944.6 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 1042.2602 2011.1563 3538.4383 979.8550 -36.2740 2935.8588 0.0000 235623.8789 0.0000 246095.1737 0.0000 246095.1737 246095.1737 0.0000 LINE MINIMIZER BRACKET: DX 0.000395357 0.000411604 DU -4.36077 4.72719 DUDX -22099.7 16.9737 22944.6 LINE MINIMIZER REDUCING GRADIENT FROM 24185 TO 24.185 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 1044.1923 2014.3444 3545.7251 982.3442 -36.1993 2936.0491 0.0000 235609.3396 0.0000 246095.7954 0.0000 246095.7954 246095.7954 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000727501 DU 0 0.621686 DUDX -24185 -24185 25966.7 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 1042.3588 2012.0207 3539.5164 980.8067 -36.2386 2935.7357 0.0000 235616.7194 0.0000 246090.9191 0.0000 246090.9191 246090.9191 0.0000 LINE MINIMIZER BRACKET: DX 0.000351336 0.000376164 DU -4.25454 4.87623 DUDX -24185 -16.8269 25966.7 LINE MINIMIZER REDUCING GRADIENT FROM 21629.3 TO 21.6293 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 1046.4040 2015.1281 3546.8602 980.0202 -36.1921 2934.7780 0.0000 235604.3406 0.0000 246091.3389 0.0000 246091.3389 246091.3389 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000801481 DU 0 0.419785 DUDX -21629.3 -21629.3 22703.4 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 1043.4551 2012.8520 3540.8175 980.1742 -36.2165 2935.0621 0.0000 235610.5418 0.0000 246086.6861 0.0000 246086.6861 246086.6861 0.0000 LINE MINIMIZER BRACKET: DX 0.000391266 0.000410215 DU -4.233 4.65278 DUDX -21629.3 -6.30316 22703.4 LINE MINIMIZER REDUCING GRADIENT FROM 21933.9 TO 21.9339 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 1045.4356 2016.7234 3548.2815 979.4423 -36.1742 2932.7172 0.0000 235600.3943 0.0000 246086.8202 0.0000 246086.8202 246086.8202 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000778956 DU 0 0.134062 DUDX -21933.9 -21933.9 22332.9 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 1043.5925 2014.1070 3542.3151 979.5673 -36.1961 2933.6803 0.0000 235605.3774 0.0000 246082.4435 0.0000 246082.4435 246082.4435 0.0000 LINE MINIMIZER BRACKET: DX 0.000386446 0.00039251 DU -4.24262 4.37668 DUDX -21933.9 -13.532 22332.9 LINE MINIMIZER REDUCING GRADIENT FROM 20631.4 TO 20.6314 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 1042.6840 2017.5033 3549.9895 980.2258 -36.1563 2931.9181 0.0000 235596.9608 0.0000 246083.1252 0.0000 246083.1252 246083.1252 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00082015 DU 0 0.681669 DUDX -20631.4 -20631.4 22348.3 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 1042.2549 2015.0518 3543.7848 979.6505 -36.1776 2932.6058 0.0000 235601.2024 0.0000 246078.3725 0.0000 246078.3725 246078.3725 0.0000 LINE MINIMIZER BRACKET: DX 0.000394195 0.000425956 DU -4.07099 4.75266 DUDX -20631.4 -13.1849 22348.3 LINE MINIMIZER REDUCING GRADIENT FROM 19392.9 TO 19.3929 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 1039.9682 2019.6052 3551.1842 978.4421 -36.1357 2932.3770 0.0000 235594.0423 0.0000 246079.4833 0.0000 246079.4833 246079.4833 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00086841 DU 0 1.11075 DUDX -19392.9 -19392.9 22002.3 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 1040.2593 2016.4737 3545.0282 978.8327 -36.1586 2932.2688 0.0000 235597.7140 0.0000 246074.4182 0.0000 246074.4182 246074.4182 0.0000 LINE MINIMIZER BRACKET: DX 0.000407339 0.000461071 DU -3.95433 5.06508 DUDX -19392.9 -14.397 22002.3 LINE MINIMIZER REDUCING GRADIENT FROM 18863.4 TO 18.8634 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 1037.6394 2021.1478 3552.4383 978.9380 -36.1347 2930.6477 0.0000 235590.9668 0.0000 246075.6432 0.0000 246075.6432 246075.6432 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000892191 DU 0 1.22504 DUDX -18863.4 -18863.4 21647.4 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 1038.1284 2017.9517 3546.2276 978.6230 -36.1481 2931.2724 0.0000 235594.4382 0.0000 246070.4931 0.0000 246070.4931 246070.4931 0.0000 LINE MINIMIZER BRACKET: DX 0.000415827 0.000476364 DU -3.92506 5.15011 DUDX -18863.4 -11.2037 21647.4 LINE MINIMIZER REDUCING GRADIENT FROM 20879 TO 20.879 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 1037.9872 2024.1671 3552.7264 978.0034 -36.1319 2929.8718 0.0000 235586.9127 0.0000 246073.5367 0.0000 246073.5367 246073.5367 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000806587 DU 0 3.04355 DUDX -20879 -20879 28363.4 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 1037.1733 2019.8571 3546.3770 978.1027 -36.1419 2930.4441 0.0000 235591.1210 0.0000 246066.9332 0.0000 246066.9332 246066.9332 0.0000 LINE MINIMIZER BRACKET: DX 0.000341564 0.000465023 DU -3.55992 6.60348 DUDX -20879 19.6145 28363.4 LINE MINIMIZER REDUCING GRADIENT FROM 18759.2 TO 18.7592 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 1038.6042 2024.7881 3554.3393 976.4007 -36.1185 2928.5409 0.0000 235581.7224 0.0000 246068.2771 0.0000 246068.2771 246068.2771 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000875302 DU 0 1.34386 DUDX -18759.2 -18759.2 21889.8 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 1036.9589 2021.4507 3547.8000 977.0712 -36.1318 2929.3372 0.0000 235586.6463 0.0000 246063.1325 0.0000 246063.1325 246063.1325 0.0000 LINE MINIMIZER BRACKET: DX 0.000404542 0.00047076 DU -3.80071 5.14457 DUDX -18759.2 -18.1527 21889.8 LINE MINIMIZER REDUCING GRADIENT FROM 20241.2 TO 20.2412 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 1038.7220 2023.6153 3559.0995 977.1987 -36.1002 2926.7422 0.0000 235575.3657 0.0000 246064.6432 0.0000 246064.6432 246064.6432 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000787768 DU 0 1.51072 DUDX -20241.2 -20241.2 24060.7 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 1036.9763 2021.7887 3550.6246 976.9122 -36.1180 2927.9393 0.0000 235581.3704 0.0000 246059.4936 0.0000 246059.4936 246059.4936 0.0000 LINE MINIMIZER BRACKET: DX 0.000359796 0.000427972 DU -3.63895 5.14967 DUDX -20241.2 4.7226 24060.7 LINE MINIMIZER REDUCING GRADIENT FROM 20489.7 TO 20.4897 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 1039.2923 2027.1487 3552.7043 977.3325 -36.1014 2929.6973 0.0000 235569.3629 0.0000 246059.4366 0.0000 246059.4366 246059.4366 0.0000 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 1047.7457 2037.4390 3570.7179 979.4010 -36.0794 2933.0316 0.0000 235558.3308 0.0000 246090.5867 0.0000 246090.5867 246090.5867 0.0000 LINE MINIMIZER BRACKET: DX 0.00075663 0.00075663 DU -0.0569875 31.1501 DUDX -20489.7 20439.9 62011.4 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 1037.3817 2023.8655 3549.6854 976.9174 -36.1104 2928.6309 0.0000 235575.2240 0.0000 246055.5945 0.0000 246055.5945 246055.5945 0.0000 LINE MINIMIZER BRACKET: DX 0.000379704 0.000376926 DU -3.89903 3.84205 DUDX -20489.7 -25.308 20439.9 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 1037.5049 2024.1390 3549.8097 976.9405 -36.1095 2928.7203 0.0000 235574.6269 0.0000 246055.6318 0.0000 246055.6318 246055.6318 0.0000 LINE MINIMIZER BRACKET: DX 0.000379704 3.76926e-05 DU -3.89903 0.037233 DUDX -20489.7 -25.308 2014 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 1037.3933 2023.8923 3549.6961 976.9195 -36.1103 2928.6396 0.0000 235575.1642 0.0000 246055.5948 0.0000 246055.5948 246055.5948 0.0000 LINE MINIMIZER BRACKET: DX 0.000379704 3.76926e-06 DU -3.89903 0.000265556 DUDX -20489.7 -25.308 178.551 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 1037.3832 2023.8690 3549.6868 976.9176 -36.1103 2928.6320 0.0000 235575.2161 0.0000 246055.5945 0.0000 246055.5945 246055.5945 0.0000 LINE MINIMIZER BRACKET: DX 4.98076e-07 3.27119e-06 DU -1.1302e-05 0.000276858 DUDX -25.308 1.62624 178.551 LINE MINIMIZER REDUCING GRADIENT FROM 19463.4 TO 19.4634 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 1038.5625 2028.0381 3557.0218 976.5350 -36.0921 2929.4576 0.0000 235561.6774 0.0000 246055.2003 0.0000 246055.2003 246055.2003 0.0000 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 1046.1252 2036.9859 3578.7142 977.7000 -36.0688 2931.7841 0.0000 235549.0833 0.0000 246084.3238 0.0000 246084.3238 246084.3238 0.0000 LINE MINIMIZER BRACKET: DX 0.00077548 0.00077548 DU -0.394245 29.1236 DUDX -19463.4 18473.4 56710.2 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 1037.2001 2025.4156 3551.6537 976.5278 -36.1016 2928.8737 0.0000 235568.1483 0.0000 246051.7175 0.0000 246051.7175 246051.7175 0.0000 LINE MINIMIZER BRACKET: DX 0.000398125 0.000377355 DU -3.87701 3.48276 DUDX -19463.4 -6.91734 18473.4 LINE MINIMIZER REDUCING GRADIENT FROM 18945.8 TO 18.9458 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 1038.8912 2029.8337 3557.6723 978.4525 -36.0732 2930.1757 0.0000 235553.2116 0.0000 246052.1638 0.0000 246052.1638 246052.1638 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000774842 DU 0 0.446323 DUDX -18945.8 -18945.8 20119 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 1037.2948 2027.0210 3552.5759 977.2451 -36.0884 2929.3191 0.0000 235560.7872 0.0000 246048.1546 0.0000 246048.1546 246048.1546 0.0000 LINE MINIMIZER BRACKET: DX 0.00037599 0.000398853 DU -3.56287 4.00919 DUDX -18945.8 -6.82884 20119 LINE MINIMIZER REDUCING GRADIENT FROM 18734.5 TO 18.7345 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 1040.5950 2030.6387 3557.2695 977.3709 -36.0805 2932.0869 0.0000 235545.2323 0.0000 246047.1129 0.0000 246047.1129 246047.1129 0.0000 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 1049.2558 2038.3102 3575.3116 978.9856 -36.0679 2936.2701 0.0000 235530.5704 0.0000 246072.6358 0.0000 246072.6358 246072.6358 0.0000 LINE MINIMIZER BRACKET: DX 0.000761518 0.000761518 DU -1.04176 25.5229 DUDX -18734.5 16027.1 51073.7 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 1038.4132 2028.4705 3553.4492 977.1281 -36.0848 2930.6400 0.0000 235552.2878 0.0000 246044.3041 0.0000 246044.3041 246044.3041 0.0000 LINE MINIMIZER BRACKET: DX 0.000410703 0.000350815 DU -3.85058 2.80882 DUDX -18734.5 -7.73925 16027.1 LINE MINIMIZER REDUCING GRADIENT FROM 20895.9 TO 20.8959 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 1041.6208 2028.4979 3560.0130 979.0732 -36.0761 2932.7768 0.0000 235535.9997 0.0000 246041.9052 0.0000 246041.9052 246041.9052 0.0000 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 1049.1255 2032.1995 3578.2451 982.2403 -36.0628 2936.3082 0.0000 235520.5810 0.0000 246062.6368 0.0000 246062.6368 246062.6368 0.0000 LINE MINIMIZER BRACKET: DX 0.000666168 0.000666168 DU -2.39887 20.7316 DUDX -20895.9 13715.2 48588 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 1039.8404 2028.0493 3556.0165 978.1569 -36.0801 2931.7673 0.0000 235542.3480 0.0000 246040.0983 0.0000 246040.0983 246040.0983 0.0000 LINE MINIMIZER BRACKET: DX 0.00040235 0.000263817 DU -4.20578 1.80691 DUDX -20895.9 -7.51738 13715.2 LINE MINIMIZER REDUCING GRADIENT FROM 21268 TO 21.268 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 1042.7232 2030.1397 3558.1413 980.2430 -36.0692 2936.4364 0.0000 235525.9733 0.0000 246037.5877 0.0000 246037.5877 246037.5877 0.0000 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 1049.8404 2035.8404 3571.3897 983.4687 -36.0537 2942.4374 0.0000 235510.4446 0.0000 246057.3673 0.0000 246057.3673 246057.3673 0.0000 LINE MINIMIZER BRACKET: DX 0.000638751 0.000638751 DU -2.51055 19.7796 DUDX -21268 13456 48547.3 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 1041.1097 2028.9037 3556.0022 979.3006 -36.0739 2934.4754 0.0000 235532.2106 0.0000 246035.9281 0.0000 246035.9281 246035.9281 0.0000 LINE MINIMIZER BRACKET: DX 0.000391574 0.000247177 DU -4.17017 1.65962 DUDX -21268 -18.297 13456 LINE MINIMIZER REDUCING GRADIENT FROM 20412.7 TO 20.4127 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 1043.0852 2031.1053 3561.1995 979.9615 -36.0666 2939.3413 0.0000 235515.9991 0.0000 246034.6253 0.0000 246034.6253 246034.6253 0.0000 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 1049.8222 2036.9973 3578.3949 981.8637 -36.0548 2945.5186 0.0000 235500.5967 0.0000 246057.1385 0.0000 246057.1385 246057.1385 0.0000 LINE MINIMIZER BRACKET: DX 0.000647748 0.000647748 DU -1.30279 22.5131 DUDX -20412.7 16375.2 53149.2 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 1041.6219 2029.6703 3557.3918 979.5139 -36.0704 2937.0165 0.0000 235523.1184 0.0000 246032.2626 0.0000 246032.2626 246032.2626 0.0000 LINE MINIMIZER BRACKET: DX 0.000359302 0.000288446 DU -3.66553 2.36275 DUDX -20412.7 4.07949 16375.2 LINE MINIMIZER REDUCING GRADIENT FROM 18594.7 TO 18.5947 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 1042.6451 2031.9534 3562.1767 979.9573 -36.0743 2943.3465 0.0000 235507.4592 0.0000 246031.4639 0.0000 246031.4639 246031.4639 0.0000 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 1047.9067 2037.5785 3580.0505 981.7413 -36.0739 2950.9407 0.0000 235492.5648 0.0000 246054.7086 0.0000 246054.7086 246054.7086 0.0000 LINE MINIMIZER BRACKET: DX 0.000687593 0.000687593 DU -0.798643 23.2446 DUDX -18594.7 16302.2 51315.9 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 1041.6438 2030.4727 3558.3123 979.5833 -36.0730 2940.2385 0.0000 235514.6729 0.0000 246028.8505 0.0000 246028.8505 246028.8505 0.0000 LINE MINIMIZER BRACKET: DX 0.000366662 0.000320931 DU -3.41208 2.61344 DUDX -18594.7 -8.76697 16302.2 LINE MINIMIZER REDUCING GRADIENT FROM 19236.9 TO 19.2369 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 1041.9560 2032.3282 3563.1724 979.2111 -36.0718 2946.5969 0.0000 235499.5429 0.0000 246026.7357 0.0000 246026.7357 246026.7357 0.0000 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 1046.4206 2037.5409 3578.0556 979.9285 -36.0666 2954.1223 0.0000 235485.1288 0.0000 246045.1301 0.0000 246045.1301 246045.1301 0.0000 LINE MINIMIZER BRACKET: DX 0.000644781 0.000644781 DU -2.11481 18.3944 DUDX -19236.9 12651.1 44401.8 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 1041.3374 2031.1901 3560.0328 979.2282 -36.0728 2943.9358 0.0000 235505.4642 0.0000 246025.1157 0.0000 246025.1157 246025.1157 0.0000 LINE MINIMIZER BRACKET: DX 0.000388765 0.000256016 DU -3.73478 1.61996 DUDX -19236.9 9.12798 12651.1 LINE MINIMIZER REDUCING GRADIENT FROM 19561.2 TO 19.5612 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 1042.0782 2032.6916 3562.5879 980.3109 -36.0644 2949.6688 0.0000 235491.2511 0.0000 246022.5240 0.0000 246022.5240 246022.5240 0.0000 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 1046.1125 2037.3406 3574.6980 982.5909 -36.0525 2956.5057 0.0000 235477.7187 0.0000 246038.9141 0.0000 246038.9141 246038.9141 0.0000 LINE MINIMIZER BRACKET: DX 0.000616656 0.000616656 DU -2.59172 16.3901 DUDX -19561.2 11160.4 42045.9 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 1041.4300 2031.7826 3560.5547 979.7791 -36.0679 2947.4617 0.0000 235496.3351 0.0000 246021.2754 0.0000 246021.2754 246021.2754 0.0000 LINE MINIMIZER BRACKET: DX 0.000392676 0.00022398 DU -3.84031 1.24859 DUDX -19561.2 -3.14912 11160.4 LINE MINIMIZER REDUCING GRADIENT FROM 18240.2 TO 18.2402 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 1042.4524 2033.7730 3563.4354 980.7493 -36.0656 2951.4133 0.0000 235482.9217 0.0000 246018.6794 0.0000 246018.6794 246018.6794 0.0000 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 1047.1508 2038.8512 3575.3240 982.7330 -36.0600 2956.3636 0.0000 235470.1674 0.0000 246034.5300 0.0000 246034.5300 246034.5300 0.0000 LINE MINIMIZER BRACKET: DX 0.000646217 0.000646217 DU -2.59595 15.8505 DUDX -18240.2 10226.2 38874.9 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 1041.6638 2032.7039 3561.3650 980.2843 -36.0668 2949.8826 0.0000 235487.6620 0.0000 246017.4949 0.0000 246017.4949 246017.4949 0.0000 LINE MINIMIZER BRACKET: DX 0.000414237 0.00023198 DU -3.78052 1.18457 DUDX -18240.2 -5.57212 10226.2 LINE MINIMIZER REDUCING GRADIENT FROM 19926.4 TO 19.9264 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 1042.8841 2035.2129 3564.6422 981.5969 -36.0633 2952.6468 0.0000 235474.8903 0.0000 246015.8099 0.0000 246015.8099 246015.8099 0.0000 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 1048.5487 2040.8075 3577.5849 983.9480 -36.0564 2956.3796 0.0000 235462.7731 0.0000 246033.9855 0.0000 246033.9855 246033.9855 0.0000 LINE MINIMIZER BRACKET: DX 0.000581045 0.000581045 DU -1.68502 18.1756 DUDX -19926.4 14153.9 48459.3 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 1041.8403 2033.7984 3562.1089 980.9263 -36.0651 2951.3850 0.0000 235480.1114 0.0000 246014.1050 0.0000 246014.1050 246014.1050 0.0000 LINE MINIMIZER BRACKET: DX 0.000339925 0.00024112 DU -3.38984 1.70483 DUDX -19926.4 -6.81379 14153.9 LINE MINIMIZER REDUCING GRADIENT FROM 14880.5 TO 14.8805 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 1042.4670 2036.5881 3566.8891 980.7092 -36.0661 2953.8401 0.0000 235468.1108 0.0000 246012.5382 0.0000 246012.5382 246012.5382 0.0000 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 1046.1587 2041.9443 3583.0302 981.6010 -36.0639 2957.1497 0.0000 235456.7465 0.0000 246030.5665 0.0000 246030.5665 246030.5665 0.0000 LINE MINIMIZER BRACKET: DX 0.000761054 0.000761054 DU -1.56681 18.0283 DUDX -14880.5 10784.2 36629.5 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 1041.8334 2035.1053 3563.4991 980.6653 -36.0661 2952.7076 0.0000 235473.0722 0.0000 246010.8169 0.0000 246010.8169 246010.8169 0.0000 LINE MINIMIZER BRACKET: DX 0.000441526 0.000319528 DU -3.28816 1.72134 DUDX -14880.5 -6.87335 10784.2 LINE MINIMIZER REDUCING GRADIENT FROM 23121.8 TO 23.1218 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 1041.7931 2037.7865 3566.0299 980.6777 -36.0704 2953.8872 0.0000 235461.0604 0.0000 246005.1642 0.0000 246005.1642 246005.1642 0.0000 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 1044.0357 2042.6130 3573.9748 981.3307 -36.0714 2955.8355 0.0000 235449.6633 0.0000 246011.3815 0.0000 246011.3815 246011.3815 0.0000 LINE MINIMIZER BRACKET: DX 0.000499767 0.000499767 DU -5.65265 6.21728 DUDX -23121.8 526.691 24407.5 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 1041.6956 2037.4222 3565.5327 980.6476 -36.0701 2953.7353 0.0000 235462.2333 0.0000 246005.1967 0.0000 246005.1967 246005.1967 0.0000 LINE MINIMIZER BRACKET: DX 4.99767e-05 0.000499767 DU -0.0324262 6.21728 DUDX -1846.71 526.691 24407.5 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 1041.7692 2037.7030 3565.9138 980.6704 -36.0703 2953.8525 0.0000 235461.3229 0.0000 246005.1614 0.0000 246005.1614 246005.1614 0.0000 LINE MINIMIZER BRACKET: DX 3.87807e-05 1.1196e-05 DU -0.0352167 0.00279056 DUDX -1846.71 -5.22943 526.691 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 28240.6 TO 28.2406 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 1099.6336 2064.1857 4007.1146 1029.2946 -36.1209 2961.5599 0.0000 235457.6337 0.0000 246583.3013 0.0000 246583.3013 246583.3013 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00304982 DU 0 578.14 DUDX -28240.6 -28240.6 405341 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 1041.3814 2036.9797 3564.2686 981.9551 -36.0750 2953.8593 0.0000 235460.8505 0.0000 246003.2197 0.0000 246003.2197 246003.2197 0.0000 LINE MINIMIZER BRACKET: DX 0.000304982 0.00274484 DU -1.94175 580.082 DUDX -28240.6 15553.5 405341 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 1041.3623 2037.1510 3563.6789 981.4072 -36.0733 2953.8377 0.0000 235461.0149 0.0000 246002.3787 0.0000 246002.3787 246002.3787 0.0000 LINE MINIMIZER BRACKET: DX 0.000196782 0.0001082 DU -2.78271 0.840957 DUDX -28240.6 -11.7117 15553.5 LINE MINIMIZER REDUCING GRADIENT FROM 13233.6 TO 13.2336 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 1206.2859 2080.6300 3792.4466 1005.7681 -36.0531 2952.8472 0.0000 235450.6165 0.0000 246452.5412 0.0000 246452.5412 246452.5412 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00535545 DU 0 450.163 DUDX -13233.6 -13233.6 178223 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 1042.2707 2035.3797 3564.6319 981.7897 -36.0711 2952.7858 0.0000 235459.8536 0.0000 246000.6403 0.0000 246000.6403 246000.6403 0.0000 LINE MINIMIZER BRACKET: DX 0.000535545 0.0048199 DU -1.7384 451.901 DUDX -13233.6 6720.34 178223 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 1041.5781 2035.8260 3563.7322 981.6095 -36.0718 2953.1166 0.0000 235460.2429 0.0000 246000.0335 0.0000 246000.0335 246000.0335 0.0000 LINE MINIMIZER BRACKET: DX 0.000354986 0.000180559 DU -2.34527 0.606872 DUDX -13233.6 7.09512 6720.34 LINE MINIMIZER REDUCING GRADIENT FROM 11654.6 TO 11.6546 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 1177.2525 2096.3072 3845.3610 997.6257 -36.0814 2966.4119 0.0000 235448.8391 0.0000 246495.7159 0.0000 246495.7159 246495.7159 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00658811 DU 0 495.682 DUDX -11654.6 -11654.6 161322 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 1042.9832 2034.1607 3564.8227 980.5462 -36.0726 2952.7549 0.0000 235458.9058 0.0000 245998.1010 0.0000 245998.1010 245998.1010 0.0000 LINE MINIMIZER BRACKET: DX 0.000658811 0.0059293 DU -1.93247 497.615 DUDX -11654.6 5794.19 161322 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 1042.2173 2034.5242 3563.7877 980.8328 -36.0723 2952.8333 0.0000 235459.3450 0.0000 245997.4680 0.0000 245997.4680 245997.4680 0.0000 LINE MINIMIZER BRACKET: DX 0.000440118 0.000218694 DU -2.56549 0.63302 DUDX -11654.6 -1.1845 5794.19 LINE MINIMIZER REDUCING GRADIENT FROM 13927.3 TO 13.9273 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 1093.1550 2077.6402 3711.4913 988.7988 -36.1374 2958.8151 0.0000 235452.1535 0.0000 246245.9164 0.0000 246245.9164 246245.9164 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00434067 DU 0 248.448 DUDX -13927.3 -13927.3 127845 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 1041.8148 2034.0081 3564.0300 980.0690 -36.0788 2952.2153 0.0000 235458.4730 0.0000 245994.5314 0.0000 245994.5314 245994.5314 0.0000 LINE MINIMIZER BRACKET: DX 0.000434067 0.00390661 DU -2.93656 251.385 DUDX -13927.3 392.638 127845 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 1041.8000 2034.0115 3563.8587 980.1298 -36.0781 2952.2649 0.0000 235458.5584 0.0000 245994.5451 0.0000 245994.5451 245994.5451 0.0000 LINE MINIMIZER BRACKET: DX 4.34067e-05 0.00390661 DU -0.0136851 251.385 DUDX -1038.14 392.638 127845 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 1041.8094 2034.0079 3563.9793 980.0855 -36.0786 2952.2288 0.0000 235458.4968 0.0000 245994.5292 0.0000 245994.5292 245994.5292 0.0000 LINE MINIMIZER BRACKET: DX 3.13691e-05 1.20376e-05 DU -0.0159178 0.00223274 DUDX -1038.14 -4.11748 392.638 LINE MINIMIZER REDUCING GRADIENT FROM 15409.9 TO 15.4099 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 1070.9502 2059.8235 3626.3072 985.2979 -36.1569 2954.7143 0.0000 235455.4818 0.0000 246116.4181 0.0000 246116.4181 246116.4181 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00323338 DU 0 121.889 DUDX -15409.9 -15409.9 90842.5 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 1041.4282 2033.8464 3562.7047 979.6532 -36.0901 2951.4667 0.0000 235457.9008 0.0000 245990.9099 0.0000 245990.9099 245990.9099 0.0000 LINE MINIMIZER BRACKET: DX 0.000469111 0.00276427 DU -3.61932 125.508 DUDX -15409.9 -15.8412 90842.5 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 1041.9347 2034.3722 3563.5905 979.5876 -36.0969 2951.1968 0.0000 235457.5759 0.0000 245992.1608 0.0000 245992.1608 245992.1608 0.0000 LINE MINIMIZER BRACKET: DX 0.000469111 0.000276427 DU -3.61932 1.25091 DUDX -15409.9 -15.8412 9060.94 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 1041.4544 2033.8783 3562.7386 979.6404 -36.0908 2951.4338 0.0000 235457.8673 0.0000 245990.9218 0.0000 245990.9218 245990.9218 0.0000 LINE MINIMIZER BRACKET: DX 0.000469111 2.76427e-05 DU -3.61932 0.0119906 DUDX -15409.9 -15.8412 891.656 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 1041.4306 2033.8494 3562.7075 979.6519 -36.0902 2951.4634 0.0000 235457.8977 0.0000 245990.9102 0.0000 245990.9102 245990.9102 0.0000 LINE MINIMIZER BRACKET: DX 0.000469111 2.76427e-06 DU -3.61932 0.000347522 DUDX -15409.9 -15.8412 74.9057 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 1041.4284 2033.8467 3562.7049 979.6531 -36.0901 2951.4664 0.0000 235457.9008 0.0000 245990.9102 0.0000 245990.9102 245990.9102 0.0000 LINE MINIMIZER BRACKET: DX 0.000469111 2.76427e-07 DU -3.61932 0.00035936 DUDX -15409.9 -15.8412 -6.76689 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 1041.4282 2033.8464 3562.7047 979.6532 -36.0901 2951.4667 0.0000 235457.9008 0.0000 245990.9099 0.0000 245990.9099 245990.9099 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 17063.4 TO 17.0634 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 1061.9868 2042.5949 3623.5518 983.3005 -36.1082 2947.4743 0.0000 235457.4165 0.0000 246080.2167 0.0000 246080.2167 246080.2167 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00256176 DU 0 89.3068 DUDX -17063.4 -17063.4 86734.4 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 1041.2632 2032.2537 3563.0927 979.2166 -36.0934 2949.9129 0.0000 235457.6756 0.0000 245987.3213 0.0000 245987.3213 245987.3213 0.0000 LINE MINIMIZER BRACKET: DX 0.000420919 0.00214084 DU -3.58859 92.8954 DUDX -17063.4 10.5842 86734.4 LINE MINIMIZER REDUCING GRADIENT FROM 18059.4 TO 18.0594 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 1064.0120 2038.5648 3605.1390 984.0573 -36.0730 2946.3516 0.0000 235458.0178 0.0000 246060.0694 0.0000 246060.0694 246060.0694 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219259 DU 0 72.7482 DUDX -18059.4 -18059.4 84453.4 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 1041.7651 2030.7777 3562.0305 979.2343 -36.0902 2948.5053 0.0000 235457.6044 0.0000 245983.8271 0.0000 245983.8271 245983.8271 0.0000 LINE MINIMIZER BRACKET: DX 0.000386397 0.00180619 DU -3.49422 76.2424 DUDX -18059.4 -26.3481 84453.4 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 1042.5134 2030.4675 3562.7752 979.3650 -36.0886 2947.9617 0.0000 235457.5904 0.0000 245984.5847 0.0000 245984.5847 245984.5847 0.0000 LINE MINIMIZER BRACKET: DX 0.000386397 0.000180619 DU -3.49422 0.757608 DUDX -18059.4 -26.3481 8412.57 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 1041.8252 2030.7358 3562.0693 979.2439 -36.0900 2948.4476 0.0000 235457.6016 0.0000 245983.8334 0.0000 245983.8334 245983.8334 0.0000 LINE MINIMIZER BRACKET: DX 0.000386397 1.80619e-05 DU -3.49422 0.00635432 DUDX -18059.4 -26.3481 817.285 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 1041.7709 2030.7734 3562.0340 979.2352 -36.0902 2948.4995 0.0000 235457.6042 0.0000 245983.8271 0.0000 245983.8271 245983.8271 0.0000 LINE MINIMIZER BRACKET: DX 1.80619e-06 1.62557e-05 DU -1.54242e-06 0.00635587 DUDX -26.3481 58.0113 817.285 LINE MINIMIZER REDUCING GRADIENT FROM 18295.6 TO 18.2956 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 1056.3941 2036.3202 3603.8738 979.7066 -36.0941 2945.3130 0.0000 235459.3188 0.0000 246044.8324 0.0000 246044.8324 246044.8324 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00199896 DU 0 61.0054 DUDX -18295.6 -18295.6 79326.3 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 1041.7168 2029.5608 3561.6910 978.5636 -36.0914 2947.1595 0.0000 235457.7965 0.0000 245980.3969 0.0000 245980.3969 245980.3969 0.0000 LINE MINIMIZER BRACKET: DX 0.000374608 0.00162436 DU -3.4302 64.4356 DUDX -18295.6 -13.7658 79326.3 LINE MINIMIZER REDUCING GRADIENT FROM 18747.5 TO 18.7475 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 1045.1159 2034.8414 3597.5678 983.9200 -36.0772 2944.6563 0.0000 235459.1476 0.0000 246029.1716 0.0000 246029.1716 246029.1716 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184059 DU 0 48.7748 DUDX -18747.5 -18747.5 71406.6 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 1039.7812 2028.4918 3561.8173 978.9796 -36.0888 2945.9074 0.0000 235457.9465 0.0000 245976.8349 0.0000 245976.8349 245976.8349 0.0000 LINE MINIMIZER BRACKET: DX 0.000381313 0.00145928 DU -3.562 52.3368 DUDX -18747.5 61.9398 71406.6 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 1039.9127 2028.5479 3561.6313 978.9216 -36.0891 2946.0154 0.0000 235457.9286 0.0000 245976.8685 0.0000 245976.8685 245976.8685 0.0000 LINE MINIMIZER BRACKET: DX 3.81313e-05 0.00145928 DU -0.0336639 52.3368 DUDX -1817.76 61.9398 71406.6 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 1039.7937 2028.4969 3561.7970 978.9736 -36.0888 2945.9181 0.0000 235457.9449 0.0000 245976.8353 0.0000 245976.8353 245976.8353 0.0000 LINE MINIMIZER BRACKET: DX 3.81313e-06 0.00145928 DU -0.000422866 52.3368 DUDX -126.014 61.9398 71406.6 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 1039.7834 2028.4927 3561.8136 978.9785 -36.0888 2945.9093 0.0000 235457.9460 0.0000 245976.8347 0.0000 245976.8347 245976.8347 0.0000 LINE MINIMIZER BRACKET: DX 3.12987e-06 6.83258e-07 DU -0.000537025 0.000114159 DUDX -126.014 28.2612 61.9398 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 1039.7844 2028.4931 3561.8119 978.9780 -36.0888 2945.9102 0.0000 235457.9453 0.0000 245976.8342 0.0000 245976.8342 245976.8342 0.0000 LINE MINIMIZER BRACKET: DX 2.81689e-06 3.12987e-07 DU -0.00109165 0.000554629 DUDX -126.014 12.833 28.2612 LINE MINIMIZER REDUCING GRADIENT FROM 19372.5 TO 19.3725 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 1044.0599 2036.2763 3584.6043 979.5961 -36.0819 2952.0541 0.0000 235459.0191 0.0000 246019.5279 0.0000 246019.5279 246019.5279 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00169258 DU 0 42.6937 DUDX -19372.5 -19372.5 69687.5 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 1038.1557 2028.3363 3559.8464 978.4216 -36.0877 2946.5553 0.0000 235458.0501 0.0000 245973.2778 0.0000 245973.2778 245973.2778 0.0000 LINE MINIMIZER BRACKET: DX 0.000367624 0.00132496 DU -3.55642 46.2501 DUDX -19372.5 24.1227 69687.5 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 1038.2549 2028.3059 3559.8695 978.4599 -36.0878 2946.4737 0.0000 235458.0370 0.0000 245973.3132 0.0000 245973.3132 245973.3132 0.0000 LINE MINIMIZER BRACKET: DX 3.67624e-05 0.00132496 DU -0.0353877 46.2501 DUDX -1915.21 24.1227 69687.5 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 1038.1650 2028.3328 3559.8470 978.4252 -36.0877 2946.5470 0.0000 235458.0490 0.0000 245973.2783 0.0000 245973.2783 245973.2783 0.0000 LINE MINIMIZER BRACKET: DX 3.67624e-06 0.00132496 DU -0.000575518 46.2501 DUDX -169.807 24.1227 69687.5 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 1038.1566 2028.3360 3559.8464 978.4219 -36.0877 2946.5545 0.0000 235458.0506 0.0000 245973.2784 0.0000 245973.2784 245973.2784 0.0000 LINE MINIMIZER BRACKET: DX 3.67624e-07 0.00132496 DU -0.000672739 46.2501 DUDX 4.73003 24.1227 69687.5 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 1038.1557 2028.3363 3559.8464 978.4216 -36.0877 2946.5553 0.0000 235458.0501 0.0000 245973.2778 0.0000 245973.2778 245973.2778 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 18461.8 TO 18.4618 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 1042.6504 2025.7553 3591.2683 985.5761 -36.0676 2949.0484 0.0000 235456.1128 0.0000 246014.3436 0.0000 246014.3436 246014.3436 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170159 DU 0 41.0659 DUDX -18461.8 -18461.8 66684.2 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 1036.5805 2026.0220 3560.0804 979.2925 -36.0837 2946.4801 0.0000 235457.5043 0.0000 245969.8761 0.0000 245969.8761 245969.8761 0.0000 LINE MINIMIZER BRACKET: DX 0.00036875 0.00133284 DU -3.40168 44.4675 DUDX -18461.8 7.46698 66684.2 LINE MINIMIZER REDUCING GRADIENT FROM 16872.8 TO 16.8728 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 1047.2728 2026.4802 3582.8472 981.2564 -36.0972 2951.8245 0.0000 235452.7659 0.0000 246006.3498 0.0000 246006.3498 246006.3498 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179205 DU 0 36.4737 DUDX -16872.8 -16872.8 57633.5 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 1036.7276 2024.4879 3558.8243 979.0799 -36.0871 2947.1109 0.0000 235456.3023 0.0000 245966.4457 0.0000 245966.4457 245966.4457 0.0000 LINE MINIMIZER BRACKET: DX 0.000406127 0.00138592 DU -3.43036 39.904 DUDX -16872.8 -15.7559 57633.5 LINE MINIMIZER REDUCING GRADIENT FROM 19084.2 TO 19.0842 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 1047.2278 2025.0719 3575.1762 980.9876 -36.0809 2951.2869 0.0000 235446.6781 0.0000 245990.3476 0.0000 245990.3476 245990.3476 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015407 DU 0 23.9019 DUDX -19084.2 -19084.2 50117.7 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 1037.2975 2022.9308 3558.0057 979.0561 -36.0858 2947.6830 0.0000 235453.5039 0.0000 245962.3912 0.0000 245962.3912 245962.3912 0.0000 LINE MINIMIZER BRACKET: DX 0.000424925 0.00111577 DU -4.05449 27.9564 DUDX -19084.2 -1.0833 50117.7 LINE MINIMIZER REDUCING GRADIENT FROM 20041.9 TO 20.0419 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 1045.1648 2024.8858 3580.3367 984.3730 -36.0570 2949.9903 0.0000 235440.2168 0.0000 245988.9104 0.0000 245988.9104 245988.9104 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143587 DU 0 26.5191 DUDX -20041.9 -20041.9 56946.2 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 1037.3258 2021.8703 3558.0674 979.8354 -36.0787 2947.7253 0.0000 235449.9045 0.0000 245958.6500 0.0000 245958.6500 245958.6500 0.0000 LINE MINIMIZER BRACKET: DX 0.000373628 0.00106224 DU -3.74119 30.2603 DUDX -20041.9 13.0935 56946.2 LINE MINIMIZER REDUCING GRADIENT FROM 17925.8 TO 17.9258 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 1047.9974 2025.7354 3573.0660 983.0923 -36.0974 2959.5653 0.0000 235433.4551 0.0000 245986.8140 0.0000 245986.8140 245986.8140 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157698 DU 0 28.164 DUDX -17925.8 -17925.8 53574.7 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 1037.8587 2021.3205 3556.1810 980.0763 -36.0837 2950.1208 0.0000 235445.6417 0.0000 245955.1153 0.0000 245955.1153 245955.1153 0.0000 LINE MINIMIZER BRACKET: DX 0.000394974 0.001182 DU -3.53476 31.6987 DUDX -17925.8 21.8434 53574.7 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 1037.7410 2021.3298 3556.1994 980.0349 -36.0832 2949.8642 0.0000 235446.0637 0.0000 245955.1498 0.0000 245955.1498 245955.1498 0.0000 LINE MINIMIZER BRACKET: DX 3.94974e-05 0.001182 DU -0.0345668 31.6987 DUDX -1771.83 21.8434 53574.7 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 1037.8463 2021.3209 3556.1812 980.0720 -36.0837 2950.0950 0.0000 235445.6837 0.0000 245955.1155 0.0000 245955.1155 245955.1155 0.0000 LINE MINIMIZER BRACKET: DX 3.94974e-06 0.001182 DU -0.000170469 31.6987 DUDX -157.516 21.8434 53574.7 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 1037.8566 2021.3205 3556.1810 980.0756 -36.0837 2950.1165 0.0000 235445.6487 0.0000 245955.1152 0.0000 245955.1152 245955.1152 0.0000 LINE MINIMIZER BRACKET: DX 3.28611e-06 6.6363e-07 DU -0.000203922 3.34536e-05 DUDX -157.516 -8.29576 21.8434 LINE MINIMIZER REDUCING GRADIENT FROM 18573 TO 18.573 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 1049.2156 2021.0258 3572.9455 988.1857 -36.0637 2959.9157 0.0000 235424.8664 0.0000 245980.0911 0.0000 245980.0911 245980.0911 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150331 DU 0 24.9758 DUDX -18573 -18573 51863.2 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 1038.7055 2019.6113 3555.3846 981.6743 -36.0789 2952.1144 0.0000 235440.0133 0.0000 245951.4245 0.0000 245951.4245 245951.4245 0.0000 LINE MINIMIZER BRACKET: DX 0.000396753 0.00110656 DU -3.69071 28.6665 DUDX -18573 -23.44 51863.2 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 1039.2171 2019.3432 3555.8290 982.1894 -36.0775 2952.7464 0.0000 235438.4618 0.0000 245951.7094 0.0000 245951.7094 245951.7094 0.0000 LINE MINIMIZER BRACKET: DX 0.000396753 0.000110656 DU -3.69071 0.284823 DUDX -18573 -23.44 5155.86 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 1038.7512 2019.5804 3555.4160 981.7245 -36.0787 2952.1761 0.0000 235439.8583 0.0000 245951.4278 0.0000 245951.4278 245951.4278 0.0000 LINE MINIMIZER BRACKET: DX 0.000396753 1.10656e-05 DU -3.69071 0.00323671 DUDX -18573 -23.44 494.375 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 1038.7100 2019.6082 3555.3876 981.6793 -36.0789 2952.1206 0.0000 235439.9983 0.0000 245951.4251 0.0000 245951.4251 245951.4251 0.0000 LINE MINIMIZER BRACKET: DX 0.000396753 1.10656e-06 DU -3.69071 0.000556798 DUDX -18573 -23.44 28.3395 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 1038.7059 2019.6110 3555.3849 981.6748 -36.0789 2952.1150 0.0000 235440.0126 0.0000 245951.4254 0.0000 245951.4254 245951.4254 0.0000 LINE MINIMIZER BRACKET: DX 0.000396753 1.10656e-07 DU -3.69071 0.000858696 DUDX -18573 -23.44 -18.2612 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 1038.7055 2019.6113 3555.3846 981.6743 -36.0789 2952.1144 0.0000 235440.0133 0.0000 245951.4245 0.0000 245951.4245 245951.4245 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 17149.4 TO 17.1494 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 1054.7063 2019.5778 3581.3361 978.7383 -36.0302 2963.1243 0.0000 235417.5748 0.0000 245979.0274 0.0000 245979.0274 245979.0274 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00155352 DU 0 27.6029 DUDX -17149.4 -17149.4 52704.4 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 1040.7437 2018.1233 3556.2677 980.4283 -36.0673 2954.2891 0.0000 235434.3676 0.0000 245948.1525 0.0000 245948.1525 245948.1525 0.0000 LINE MINIMIZER BRACKET: DX 0.000381501 0.00117202 DU -3.27207 30.8749 DUDX -17149.4 -6.67855 52704.4 LINE MINIMIZER REDUCING GRADIENT FROM 17002.3 TO 17.0023 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 1056.0638 2020.0598 3568.8896 985.0881 -36.0335 2965.7410 0.0000 235412.4081 0.0000 245972.2170 0.0000 245972.2170 245972.2170 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146431 DU 0 24.0645 DUDX -17002.3 -17002.3 49946.4 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 1042.6726 2017.2379 3554.6227 981.1262 -36.0591 2956.7259 0.0000 235428.6554 0.0000 245944.9816 0.0000 245944.9816 245944.9816 0.0000 LINE MINIMIZER BRACKET: DX 0.0003723 0.00109201 DU -3.17087 27.2354 DUDX -17002.3 -27.6416 49946.4 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 1043.4920 2017.1562 3554.7671 981.3939 -36.0566 2957.5017 0.0000 235426.9957 0.0000 245945.2499 0.0000 245945.2499 245945.2499 0.0000 LINE MINIMIZER BRACKET: DX 0.0003723 0.000109201 DU -3.17087 0.268323 DUDX -17002.3 -27.6416 4958.38 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 1042.7494 2017.2261 3554.6243 981.1517 -36.0588 2956.8022 0.0000 235428.4895 0.0000 245944.9843 0.0000 245944.9843 245944.9843 0.0000 LINE MINIMIZER BRACKET: DX 0.0003723 1.09201e-05 DU -3.17087 0.00272431 DUDX -17002.3 -27.6416 470.823 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 1042.6803 2017.2367 3554.6227 981.1287 -36.0591 2956.7335 0.0000 235428.6387 0.0000 245944.9815 0.0000 245944.9815 245944.9815 0.0000 LINE MINIMIZER BRACKET: DX 1.09201e-06 9.82811e-06 DU -8.50252e-05 0.00280933 DUDX -27.6416 22.2044 470.823 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 1042.6794 2017.2368 3554.6227 981.1284 -36.0591 2956.7327 0.0000 235428.6405 0.0000 245944.9815 0.0000 245944.9815 245944.9815 0.0000 LINE MINIMIZER BRACKET: DX 9.70855e-07 1.21158e-07 DU -0.000104544 1.95192e-05 DUDX -27.6416 16.6726 22.2044 LINE MINIMIZER REDUCING GRADIENT FROM 16129.2 TO 16.1292 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 1053.4068 2019.2776 3572.2034 985.2975 -36.0556 2964.7412 0.0000 235409.0330 0.0000 245967.9040 0.0000 245967.9040 245967.9040 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143874 DU 0 22.9225 DUDX -16129.2 -16129.2 47883.3 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 1043.7342 2016.4942 3554.2472 981.7207 -36.0586 2958.3447 0.0000 235423.5876 0.0000 245942.0700 0.0000 245942.0700 245942.0700 0.0000 LINE MINIMIZER BRACKET: DX 0.000361892 0.00107684 DU -2.91144 25.8339 DUDX -16129.2 33.8436 47883.3 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 1043.5793 2016.5305 3554.1386 981.6477 -36.0586 2958.1714 0.0000 235424.0891 0.0000 245942.0979 0.0000 245942.0979 245942.0979 0.0000 LINE MINIMIZER BRACKET: DX 3.61892e-05 0.00107684 DU -0.0278411 25.8339 DUDX -1580.67 33.8436 47883.3 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 1043.7182 2016.4974 3554.2349 981.7133 -36.0586 2958.3272 0.0000 235423.6380 0.0000 245942.0705 0.0000 245942.0705 245942.0705 0.0000 LINE MINIMIZER BRACKET: DX 3.61892e-06 0.00107684 DU -0.000439709 25.8339 DUDX -127.593 33.8436 47883.3 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 1043.7325 2016.4945 3554.2458 981.7199 -36.0586 2958.3428 0.0000 235423.5928 0.0000 245942.0698 0.0000 245942.0698 245942.0698 0.0000 LINE MINIMIZER BRACKET: DX 3.22471e-06 3.94207e-07 DU -0.000711825 0.000272116 DUDX -127.593 16.2575 33.8436 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 1043.7311 2016.4948 3554.2447 981.7192 -36.0586 2958.3412 0.0000 235423.5976 0.0000 245942.0701 0.0000 245942.0701 245942.0701 0.0000 LINE MINIMIZER BRACKET: DX 3.22471e-07 3.94207e-07 DU -0.000348025 0.000272116 DUDX 1.87244 16.2575 33.8436 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 1043.7325 2016.4945 3554.2458 981.7199 -36.0586 2958.3428 0.0000 235423.5928 0.0000 245942.0698 0.0000 245942.0698 245942.0698 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15460.8 TO 15.4608 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 1051.5585 2018.7922 3565.7604 980.3905 -36.0379 2968.6113 0.0000 235407.4510 0.0000 245956.5261 0.0000 245956.5261 245956.5261 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140025 DU 0 14.4563 DUDX -15460.8 -15460.8 36152.6 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 1044.4139 2015.9910 3553.8666 980.9312 -36.0528 2961.0411 0.0000 235418.6305 0.0000 245938.8214 0.0000 245938.8214 245938.8214 0.0000 LINE MINIMIZER BRACKET: DX 0.000419798 0.000980449 DU -3.2484 17.7047 DUDX -15460.8 -14.68 36152.6 LINE MINIMIZER REDUCING GRADIENT FROM 16287.3 TO 16.2873 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 1047.8511 2015.7688 3565.2738 984.2259 -36.0387 2968.1499 0.0000 235405.8400 0.0000 245951.0710 0.0000 245951.0710 245951.0710 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125024 DU 0 12.2496 DUDX -16287.3 -16287.3 35902.7 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 1044.1454 2014.9070 3553.6252 981.5784 -36.0488 2962.9135 0.0000 235414.5198 0.0000 245935.6405 0.0000 245935.6405 245935.6405 0.0000 LINE MINIMIZER BRACKET: DX 0.000390321 0.000859923 DU -3.18088 15.4305 DUDX -16287.3 -7.09462 35902.7 LINE MINIMIZER REDUCING GRADIENT FROM 17175 TO 17.175 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 1046.4785 2015.2399 3562.0078 983.6584 -36.0537 2968.4625 0.0000 235405.7746 0.0000 245945.5679 0.0000 245945.5679 245945.5679 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111975 DU 0 9.92744 DUDX -17175 -17175 34902.8 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 1043.6691 2014.0786 3552.9156 981.9019 -36.0508 2964.4315 0.0000 235411.5250 0.0000 245932.4709 0.0000 245932.4709 245932.4709 0.0000 LINE MINIMIZER BRACKET: DX 0.000369263 0.00075049 DU -3.16963 13.0971 DUDX -17175 -0.19563 34902.8 LINE MINIMIZER REDUCING GRADIENT FROM 16774.8 TO 16.7748 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 1046.9070 2014.9262 3558.4936 980.5454 -36.0626 2967.4562 0.0000 235406.4267 0.0000 245938.6925 0.0000 245938.6925 245938.6925 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108565 DU 0 6.22166 DUDX -16774.8 -16774.8 28261.9 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 1043.7623 2013.5232 3551.9921 981.0733 -36.0557 2965.2648 0.0000 235409.5150 0.0000 245929.0749 0.0000 245929.0749 245929.0749 0.0000 LINE MINIMIZER BRACKET: DX 0.000404598 0.000681047 DU -3.39595 9.61761 DUDX -16774.8 -8.21007 28261.9 LINE MINIMIZER REDUCING GRADIENT FROM 17457.2 TO 17.4572 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 1044.9173 2012.0420 3559.4439 982.3805 -36.0729 2963.7166 0.0000 235407.1544 0.0000 245933.5819 0.0000 245933.5819 245933.5819 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000994696 DU 0 4.50694 DUDX -17457.2 -17457.2 26552.5 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 1043.1921 2012.1024 3552.2360 981.3020 -36.0629 2964.3823 0.0000 235408.4741 0.0000 245925.6259 0.0000 245925.6259 245925.6259 0.0000 LINE MINIMIZER BRACKET: DX 0.000394863 0.000599834 DU -3.44899 7.95593 DUDX -17457.2 -9.19168 26552.5 LINE MINIMIZER REDUCING GRADIENT FROM 17352.5 TO 17.3525 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 1044.0608 2010.9451 3560.2895 978.9471 -36.0678 2962.9268 0.0000 235409.3054 0.0000 245930.4070 0.0000 245930.4070 245930.4070 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000956507 DU 0 4.78104 DUDX -17352.5 -17352.5 27386.6 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 1042.4975 2010.9107 3552.6894 980.1133 -36.0652 2963.5535 0.0000 235408.7016 0.0000 245922.4010 0.0000 245922.4010 245922.4010 0.0000 LINE MINIMIZER BRACKET: DX 0.0003713 0.000585208 DU -3.22495 8.00599 DUDX -17352.5 -10.6167 27386.6 LINE MINIMIZER REDUCING GRADIENT FROM 16409.2 TO 16.4092 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 1041.5272 2008.3175 3559.5469 983.5177 -36.0813 2959.0287 0.0000 235410.5806 0.0000 245926.4375 0.0000 245926.4375 245926.4375 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000966646 DU 0 4.0365 DUDX -16409.2 -16409.2 24798.7 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 1041.1594 2009.2061 3552.8647 981.2185 -36.0720 2961.4981 0.0000 235409.3630 0.0000 245919.2378 0.0000 245919.2378 245919.2378 0.0000 LINE MINIMIZER BRACKET: DX 0.000385278 0.000581368 DU -3.16316 7.19967 DUDX -16409.2 -10.8569 24798.7 LINE MINIMIZER REDUCING GRADIENT FROM 16483.8 TO 16.4838 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 1042.5257 2009.6565 3553.5823 981.0447 -36.0936 2958.8576 0.0000 235412.1160 0.0000 245921.6892 0.0000 245921.6892 245921.6892 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000921376 DU 0 2.45136 DUDX -16483.8 -16483.8 21874.3 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 1040.9112 2008.7735 3550.8726 980.9065 -36.0817 2960.1153 0.0000 235410.4644 0.0000 245915.9618 0.0000 245915.9618 245915.9618 0.0000 LINE MINIMIZER BRACKET: DX 0.000396665 0.000524711 DU -3.27599 5.72736 DUDX -16483.8 -19.8227 21874.3 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 1040.9730 2008.7872 3550.8692 980.8920 -36.0829 2959.9599 0.0000 235410.6191 0.0000 245916.0175 0.0000 245916.0175 245916.0175 0.0000 LINE MINIMIZER BRACKET: DX 0.000396665 5.24711e-05 DU -3.27599 0.0556908 DUDX -16483.8 -19.8227 2163.37 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 1040.9164 2008.7742 3550.8695 980.9047 -36.0818 2960.0995 0.0000 235410.4793 0.0000 245915.9618 0.0000 245915.9618 245915.9618 0.0000 LINE MINIMIZER BRACKET: DX 5.24711e-06 4.7224e-05 DU -3.3018e-05 0.0557238 DUDX -19.8227 198.44 2163.37 LINE MINIMIZER REDUCING GRADIENT FROM 18072.6 TO 18.0726 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 1043.2074 2007.3425 3554.3452 979.6256 -36.0786 2956.9583 0.0000 235412.4205 0.0000 245917.8209 0.0000 245917.8209 245917.8209 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000799043 DU 0 1.85908 DUDX -18072.6 -18072.6 22705.5 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 1041.1727 2007.5560 3550.2500 980.1311 -36.0808 2958.4751 0.0000 235411.2614 0.0000 245912.7654 0.0000 245912.7654 245912.7654 0.0000 LINE MINIMIZER BRACKET: DX 0.000353954 0.000445089 DU -3.19635 5.05543 DUDX -18072.6 4.29577 22705.5 LINE MINIMIZER REDUCING GRADIENT FROM 16272.7 TO 16.2727 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 1044.6959 2006.4444 3552.4901 979.6870 -36.0898 2955.0999 0.0000 235411.7047 0.0000 245914.0322 0.0000 245914.0322 245914.0322 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000862765 DU 0 1.26674 DUDX -16272.7 -16272.7 19255 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 1042.0024 2006.4952 3549.3103 979.7230 -36.0853 2956.7046 0.0000 235411.3914 0.0000 245909.5417 0.0000 245909.5417 245909.5417 0.0000 LINE MINIMIZER BRACKET: DX 0.000395681 0.000467083 DU -3.22377 4.49051 DUDX -16272.7 -13.4939 19255 LINE MINIMIZER REDUCING GRADIENT FROM 15802.7 TO 15.8027 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 1045.5546 2005.6010 3556.3787 977.6798 -36.0923 2952.8344 0.0000 235410.2977 0.0000 245912.2538 0.0000 245912.2538 245912.2538 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000856451 DU 0 2.71212 DUDX -15802.7 -15802.7 22151.4 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 1042.7591 2005.5912 3550.0445 978.6598 -36.0885 2954.8868 0.0000 235410.8698 0.0000 245906.7227 0.0000 245906.7227 245906.7227 0.0000 LINE MINIMIZER BRACKET: DX 0.000356739 0.000499712 DU -2.81896 5.53107 DUDX -15802.7 -4.72254 22151.4 LINE MINIMIZER REDUCING GRADIENT FROM 15555.2 TO 15.5552 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 1045.2875 2006.2721 3551.6865 978.5271 -36.1057 2952.3985 0.0000 235408.9142 0.0000 245906.9801 0.0000 245906.9801 245906.9801 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000840409 DU 0 0.257368 DUDX -15555.2 -15555.2 16205.1 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 1043.2814 2005.3841 3549.2132 978.4140 -36.0972 2953.4718 0.0000 235409.8469 0.0000 245903.5142 0.0000 245903.5142 245903.5142 0.0000 LINE MINIMIZER BRACKET: DX 0.000412091 0.000428317 DU -3.20847 3.46584 DUDX -15555.2 -8.66417 16205.1 LINE MINIMIZER REDUCING GRADIENT FROM 15440.8 TO 15.4408 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 1045.4988 2007.5837 3550.3151 977.3297 -36.1152 2952.2834 0.0000 235406.8058 0.0000 245903.7012 0.0000 245903.7012 245903.7012 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000822421 DU 0 0.186996 DUDX -15440.8 -15440.8 15938.1 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 1043.7544 2005.9536 3548.0873 977.7087 -36.1064 2952.6974 0.0000 235408.2863 0.0000 245900.3814 0.0000 245900.3814 245900.3814 0.0000 LINE MINIMIZER BRACKET: DX 0.000405243 0.000417178 DU -3.13284 3.31984 DUDX -15440.8 -12.1739 15938.1 LINE MINIMIZER REDUCING GRADIENT FROM 15178.6 TO 15.1786 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 1045.2285 2006.7151 3549.4226 979.4388 -36.1175 2951.8695 0.0000 235404.2362 0.0000 245900.7933 0.0000 245900.7933 245900.7933 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000816914 DU 0 0.411886 DUDX -15178.6 -15178.6 16224.8 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 1043.8155 2005.8249 3547.1120 978.3647 -36.1120 2952.1065 0.0000 235406.2669 0.0000 245897.3784 0.0000 245897.3784 245897.3784 0.0000 LINE MINIMIZER BRACKET: DX 0.000395325 0.000421589 DU -3.00302 3.41491 DUDX -15178.6 -9.93817 16224.8 LINE MINIMIZER REDUCING GRADIENT FROM 14835.6 TO 14.8356 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 1045.2078 2006.0647 3551.4575 976.6412 -36.1353 2953.6595 0.0000 235402.4567 0.0000 245899.3522 0.0000 245899.3522 245899.3522 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000820956 DU 0 1.9738 DUDX -14835.6 -14835.6 19668.3 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 1043.7857 2005.4505 3547.0546 977.4376 -36.1222 2952.5816 0.0000 235404.5685 0.0000 245894.7564 0.0000 245894.7564 245894.7564 0.0000 LINE MINIMIZER BRACKET: DX 0.000353233 0.000467723 DU -2.62197 4.59577 DUDX -14835.6 -6.33977 19668.3 LINE MINIMIZER REDUCING GRADIENT FROM 14349.3 TO 14.3493 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 1042.6467 2004.8686 3552.6227 978.0236 -36.1325 2953.9412 0.0000 235400.2403 0.0000 245896.2106 0.0000 245896.2106 245896.2106 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000839584 DU 0 1.4542 DUDX -14349.3 -14349.3 17826.8 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 1042.5780 2004.6865 3547.8281 977.5256 -36.1270 2952.9987 0.0000 235402.5782 0.0000 245892.0681 0.0000 245892.0681 245892.0681 0.0000 LINE MINIMIZER BRACKET: DX 0.000374578 0.000465006 DU -2.68831 4.14252 DUDX -14349.3 -2.99645 17826.8 LINE MINIMIZER REDUCING GRADIENT FROM 13807.6 TO 13.8076 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 1041.4886 2005.5408 3551.4343 978.5127 -36.1344 2956.1586 0.0000 235397.3533 0.0000 245894.3539 0.0000 245894.3539 245894.3539 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000871288 DU 0 2.28576 DUDX -13807.6 -13807.6 19082.3 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 1041.4807 2004.5454 3547.4400 977.7521 -36.1303 2954.1290 0.0000 235400.3219 0.0000 245889.5387 0.0000 245889.5387 245889.5387 0.0000 LINE MINIMIZER BRACKET: DX 0.000366088 0.0005052 DU -2.52942 4.81518 DUDX -13807.6 -7.03991 19082.3 LINE MINIMIZER REDUCING GRADIENT FROM 14154.3 TO 14.1543 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 1040.4520 2005.8789 3549.9808 978.5108 -36.1219 2958.2337 0.0000 235393.5255 0.0000 245890.4598 0.0000 245890.4598 245890.4598 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000857588 DU 0 0.921127 DUDX -14154.3 -14154.3 16340.8 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 1040.3665 2004.6674 3546.9562 977.9224 -36.1266 2955.8309 0.0000 235397.0981 0.0000 245886.7149 0.0000 245886.7149 245886.7149 0.0000 LINE MINIMIZER BRACKET: DX 0.00039855 0.000459038 DU -2.82381 3.74494 DUDX -14154.3 -10.4115 16340.8 LINE MINIMIZER REDUCING GRADIENT FROM 14526.1 TO 14.5261 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 1040.3980 2006.7901 3550.8956 977.6946 -36.1151 2959.6003 0.0000 235388.6178 0.0000 245887.8813 0.0000 245887.8813 245887.8813 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00085235 DU 0 1.16647 DUDX -14526.1 -14526.1 17313.4 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 1039.7148 2005.1352 3547.0285 977.6301 -36.1215 2957.3421 0.0000 235393.1528 0.0000 245883.8821 0.0000 245883.8821 245883.8821 0.0000 LINE MINIMIZER BRACKET: DX 0.000389481 0.000462869 DU -2.83277 3.99924 DUDX -14526.1 -14.0816 17313.4 LINE MINIMIZER REDUCING GRADIENT FROM 14042.1 TO 14.0421 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 1041.4866 2004.7729 3554.4107 977.4719 -36.1165 2961.6120 0.0000 235382.0993 0.0000 245885.7369 0.0000 245885.7369 245885.7369 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000911063 DU 0 1.85484 DUDX -14042.1 -14042.1 18150.8 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 1039.7602 2004.4539 3548.3937 977.3647 -36.1196 2958.9844 0.0000 235388.2487 0.0000 245881.0859 0.0000 245881.0859 245881.0859 0.0000 LINE MINIMIZER BRACKET: DX 0.000397849 0.000513214 DU -2.79615 4.65099 DUDX -14042.1 -9.48605 18150.8 LINE MINIMIZER REDUCING GRADIENT FROM 13910.8 TO 13.9108 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 1043.3707 2004.3498 3556.5381 977.8371 -36.1013 2963.4596 0.0000 235374.7974 0.0000 245884.2515 0.0000 245884.2515 245884.2515 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000962604 DU 0 3.16552 DUDX -13910.8 -13910.8 20553.9 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 1040.4213 2003.8238 3549.6183 977.3514 -36.1124 2960.5482 0.0000 235382.7221 0.0000 245878.3726 0.0000 245878.3726 245878.3726 0.0000 LINE MINIMIZER BRACKET: DX 0.000389277 0.000573327 DU -2.7133 5.87882 DUDX -13910.8 -20.276 20553.9 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 1040.6102 2003.7984 3550.0358 977.3729 -36.1114 2960.8063 0.0000 235381.9178 0.0000 245878.4300 0.0000 245878.4300 245878.4300 0.0000 LINE MINIMIZER BRACKET: DX 0.000389277 5.73327e-05 DU -2.7133 0.0573639 DUDX -13910.8 -20.276 2030.37 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 1040.4391 2003.8204 3549.6573 977.3533 -36.1123 2960.5737 0.0000 235382.6419 0.0000 245878.3735 0.0000 245878.3735 245878.3735 0.0000 LINE MINIMIZER BRACKET: DX 0.000389277 5.73327e-06 DU -2.7133 0.000837636 DUDX -13910.8 -20.276 184.729 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 1040.4231 2003.8234 3549.6222 977.3516 -36.1124 2960.5508 0.0000 235382.7143 0.0000 245878.3729 0.0000 245878.3729 245878.3729 0.0000 LINE MINIMIZER BRACKET: DX 0.000389277 5.73327e-07 DU -2.7133 0.000244694 DUDX -13910.8 -20.276 0.222997 LINE MINIMIZER REDUCING GRADIENT FROM 14826.1 TO 14.8261 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 1045.3434 2005.3358 3557.8376 978.1193 -36.0847 2964.3718 0.0000 235367.5101 0.0000 245882.4332 0.0000 245882.4332 245882.4332 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000955007 DU 0 4.06031 DUDX -14826.1 -14826.1 23325.1 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 1041.4950 2003.7602 3550.5727 977.4165 -36.1020 2961.7733 0.0000 235376.7072 0.0000 245875.6227 0.0000 245875.6227 245875.6227 0.0000 LINE MINIMIZER BRACKET: DX 0.000371088 0.000583919 DU -2.75016 6.81046 DUDX -14826.1 4.1724 23325.1 LINE MINIMIZER REDUCING GRADIENT FROM 13946.2 TO 13.9462 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 1048.5279 2007.0022 3554.8923 979.7967 -36.0577 2967.2372 0.0000 235360.7941 0.0000 245882.1926 0.0000 245882.1926 245882.1926 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109601 DU 0 6.56992 DUDX -13946.2 -13946.2 25987.2 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 1042.9522 2004.1490 3549.5226 977.9812 -36.0870 2963.4011 0.0000 235371.0281 0.0000 245872.9471 0.0000 245872.9471 245872.9471 0.0000 LINE MINIMIZER BRACKET: DX 0.000383267 0.000712741 DU -2.67562 9.24554 DUDX -13946.2 -15.42 25987.2 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 1043.3417 2004.3095 3549.6311 978.1179 -36.0841 2963.7368 0.0000 235369.9854 0.0000 245873.0384 0.0000 245873.0384 245873.0384 0.0000 LINE MINIMIZER BRACKET: DX 0.000383267 7.12741e-05 DU -2.67562 0.0912745 DUDX -13946.2 -15.42 2578.11 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 1042.9895 2004.1638 3549.5291 977.9944 -36.0867 2963.4342 0.0000 235370.9232 0.0000 245872.9475 0.0000 245872.9475 245872.9475 0.0000 LINE MINIMIZER BRACKET: DX 0.000383267 7.12741e-06 DU -2.67562 0.000344691 DUDX -13946.2 -15.42 243.884 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 1042.9567 2004.1508 3549.5233 977.9828 -36.0870 2963.4051 0.0000 235371.0147 0.0000 245872.9464 0.0000 245872.9464 245872.9464 0.0000 LINE MINIMIZER BRACKET: DX 8.61573e-07 6.26584e-06 DU -0.000739626 0.00108432 DUDX -15.42 15.927 243.884 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 1042.9562 2004.1506 3549.5232 977.9826 -36.0870 2963.4047 0.0000 235371.0165 0.0000 245872.9469 0.0000 245872.9469 245872.9469 0.0000 LINE MINIMIZER BRACKET: DX 8.61573e-08 6.26584e-06 DU -0.000521658 0.00108432 DUDX 12.7909 15.927 243.884 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 1042.9567 2004.1508 3549.5233 977.9828 -36.0870 2963.4051 0.0000 235371.0147 0.0000 245872.9464 0.0000 245872.9464 245872.9464 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 13217.3 TO 13.2173 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 1049.1438 2003.0585 3558.2311 978.8418 -36.0725 2967.7759 0.0000 235357.1317 0.0000 245878.1103 0.0000 245878.1103 245878.1103 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113576 DU 0 5.16392 DUDX -13217.3 -13217.3 22362.8 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 1044.2907 2002.9639 3550.4326 978.0433 -36.0821 2964.7694 0.0000 235365.7325 0.0000 245870.1502 0.0000 245870.1502 245870.1502 0.0000 LINE MINIMIZER BRACKET: DX 0.000422534 0.00071323 DU -2.79613 7.96005 DUDX -13217.3 -15.4022 22362.8 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 1044.6286 2002.8546 3550.8586 978.0838 -36.0812 2965.0299 0.0000 235364.8544 0.0000 245870.2286 0.0000 245870.2286 245870.2286 0.0000 LINE MINIMIZER BRACKET: DX 0.000422534 7.1323e-05 DU -2.79613 0.0783881 DUDX -13217.3 -15.4022 2215.9 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 1044.3230 2002.9517 3550.4716 978.0469 -36.0820 2964.7951 0.0000 235365.6441 0.0000 245870.1505 0.0000 245870.1505 245870.1505 0.0000 LINE MINIMIZER BRACKET: DX 0.000422534 7.1323e-06 DU -2.79613 0.000301767 DUDX -13217.3 -15.4022 207.681 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 1044.2950 2002.9622 3550.4378 978.0438 -36.0821 2964.7729 0.0000 235365.7208 0.0000 245870.1502 0.0000 245870.1502 245870.1502 0.0000 LINE MINIMIZER BRACKET: DX 9.51735e-07 6.18057e-06 DU -6.99214e-06 0.000308759 DUDX -15.4022 14.3643 207.681 LINE MINIMIZER REDUCING GRADIENT FROM 14559.7 TO 14.5597 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 1046.6796 2000.3800 3559.8042 980.3492 -36.0684 2968.4453 0.0000 235354.4637 0.0000 245874.0535 0.0000 245874.0535 245874.0535 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000995707 DU 0 3.90322 DUDX -14559.7 -14559.7 22458.1 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 1044.4306 2001.2495 3551.8411 978.7057 -36.0773 2965.9705 0.0000 235361.1701 0.0000 245867.2902 0.0000 245867.2902 245867.2902 0.0000 LINE MINIMIZER BRACKET: DX 0.000392245 0.000603461 DU -2.86 6.76322 DUDX -14559.7 -18.3437 22458.1 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 1044.5438 2001.0661 3552.3210 978.8359 -36.0765 2966.1831 0.0000 235360.4830 0.0000 245867.3565 0.0000 245867.3565 245867.3565 0.0000 LINE MINIMIZER BRACKET: DX 0.000392245 6.03461e-05 DU -2.86 0.0662769 DUDX -14559.7 -18.3437 2223 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 1044.4408 2001.2302 3551.8859 978.7184 -36.0772 2965.9914 0.0000 235361.1017 0.0000 245867.2913 0.0000 245867.2913 245867.2913 0.0000 LINE MINIMIZER BRACKET: DX 0.000392245 6.03461e-06 DU -2.86 0.00103384 DUDX -14559.7 -18.3437 205.742 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 1044.4316 2001.2476 3551.8455 978.7069 -36.0773 2965.9726 0.0000 235361.1630 0.0000 245867.2900 0.0000 245867.2900 245867.2900 0.0000 LINE MINIMIZER BRACKET: DX 6.03461e-07 5.43115e-06 DU -0.000263591 0.00129743 DUDX -18.3437 4.06485 205.742 LINE MINIMIZER REDUCING GRADIENT FROM 15197.4 TO 15.1974 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 1045.8075 2001.4050 3557.5822 979.1134 -36.0567 2970.2750 0.0000 235352.0694 0.0000 245870.1956 0.0000 245870.1956 245870.1956 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000924434 DU 0 2.90566 DUDX -15197.4 -15197.4 21560.7 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 1044.1971 2000.6793 3552.1109 978.6581 -36.0694 2967.5163 0.0000 235357.2801 0.0000 245864.3725 0.0000 245864.3725 245864.3725 0.0000 LINE MINIMIZER BRACKET: DX 0.000383003 0.000541431 DU -2.91751 5.82317 DUDX -15197.4 -23.6372 21560.7 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 1044.2554 2000.6711 3552.3894 978.6760 -36.0683 2967.7614 0.0000 235356.7444 0.0000 245864.4294 0.0000 245864.4294 245864.4294 0.0000 LINE MINIMIZER BRACKET: DX 0.000383003 5.41431e-05 DU -2.91751 0.0569149 DUDX -15197.4 -23.6372 2127.04 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 1044.2019 2000.6777 3552.1361 978.6596 -36.0693 2967.5405 0.0000 235357.2272 0.0000 245864.3738 0.0000 245864.3738 245864.3738 0.0000 LINE MINIMIZER BRACKET: DX 0.000383003 5.41431e-06 DU -2.91751 0.00130053 DUDX -15197.4 -23.6372 191.364 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 1044.1976 2000.6792 3552.1134 978.6582 -36.0694 2967.5187 0.0000 235357.2752 0.0000 245864.3729 0.0000 245864.3729 245864.3729 0.0000 LINE MINIMIZER BRACKET: DX 0.000383003 5.41431e-07 DU -2.91751 0.000466382 DUDX -15197.4 -23.6372 -2.13563 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 1044.1971 2000.6793 3552.1109 978.6581 -36.0694 2967.5163 0.0000 235357.2801 0.0000 245864.3725 0.0000 245864.3725 245864.3725 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15089.8 TO 15.0898 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 1043.8349 2000.0478 3561.7418 979.2295 -36.0572 2970.1096 0.0000 235348.4759 0.0000 245867.3824 0.0000 245867.3824 245867.3824 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000902174 DU 0 3.00991 DUDX -15089.8 -15089.8 21815.7 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 1043.3015 1999.8508 3553.9046 978.6637 -36.0651 2968.3590 0.0000 235353.5668 0.0000 245861.5813 0.0000 245861.5813 245861.5813 0.0000 LINE MINIMIZER BRACKET: DX 0.000369412 0.000532762 DU -2.79118 5.80108 DUDX -15089.8 -16.373 21815.7 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 1043.2576 1999.7964 3554.4093 978.6907 -36.0644 2968.5052 0.0000 235353.0446 0.0000 245861.6394 0.0000 245861.6394 245861.6394 0.0000 LINE MINIMIZER BRACKET: DX 0.000369412 5.32762e-05 DU -2.79118 0.0581025 DUDX -15089.8 -16.373 2160.93 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 1043.2961 1999.8447 3553.9523 978.6661 -36.0650 2968.3733 0.0000 235353.5143 0.0000 245861.5818 0.0000 245861.5818 245861.5818 0.0000 LINE MINIMIZER BRACKET: DX 0.000369412 5.32762e-06 DU -2.79118 0.000491403 DUDX -15089.8 -16.373 201.307 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 1043.3009 1999.8502 3553.9093 978.6640 -36.0651 2968.3604 0.0000 235353.5623 0.0000 245861.5820 0.0000 245861.5820 245861.5820 0.0000 LINE MINIMIZER BRACKET: DX 0.000369412 5.32762e-07 DU -2.79118 0.000727678 DUDX -15089.8 -16.373 5.3944 LINE MINIMIZER REDUCING GRADIENT FROM 15557.6 TO 15.5576 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 1044.3714 2003.0054 3558.1202 978.6140 -36.0523 2971.0203 0.0000 235344.3170 0.0000 245863.3960 0.0000 245863.3960 245863.3960 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000843179 DU 0 1.81402 DUDX -15557.6 -15557.6 19907.6 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 1043.0153 2000.6713 3553.9090 978.4433 -36.0601 2969.3202 0.0000 235349.3992 0.0000 245858.6982 0.0000 245858.6982 245858.6982 0.0000 LINE MINIMIZER BRACKET: DX 0.000370372 0.000472807 DU -2.88386 4.69788 DUDX -15557.6 -13.1906 19907.6 LINE MINIMIZER REDUCING GRADIENT FROM 15412.9 TO 15.4129 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 1044.8165 2005.0209 3555.6795 979.4086 -36.0434 2971.8401 0.0000 235338.9903 0.0000 245859.7124 0.0000 245859.7124 245859.7124 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000819212 DU 0 1.01427 DUDX -15412.9 -15412.9 17919.7 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 1043.2162 2002.1517 3552.9686 978.7090 -36.0530 2970.2937 0.0000 235344.4864 0.0000 245855.7727 0.0000 245855.7727 245855.7727 0.0000 LINE MINIMIZER BRACKET: DX 0.00037915 0.000440063 DU -2.92544 3.9397 DUDX -15412.9 -6.7061 17919.7 LINE MINIMIZER REDUCING GRADIENT FROM 15434.2 TO 15.4342 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 1045.0046 2004.1107 3558.0558 978.0733 -36.0392 2971.7236 0.0000 235333.7250 0.0000 245854.6537 0.0000 245854.6537 245854.6537 0.0000 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 1051.3334 2009.8632 3573.5720 978.6297 -36.0206 2974.6136 0.0000 235323.6474 0.0000 245875.6387 0.0000 245875.6387 245875.6387 0.0000 LINE MINIMIZER BRACKET: DX 0.000783574 0.000783574 DU -1.11902 20.985 DUDX -15434.2 12610.8 41044.9 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 1043.6472 2002.7638 3554.4804 978.2113 -36.0460 2970.9076 0.0000 235338.4742 0.0000 245852.4385 0.0000 245852.4385 245852.4385 0.0000 LINE MINIMIZER BRACKET: DX 0.000431641 0.000351933 DU -3.33422 2.2152 DUDX -15434.2 -11.2966 12610.8 LINE MINIMIZER REDUCING GRADIENT FROM 15965.1 TO 15.9651 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 1045.8697 2004.7572 3558.7015 978.6019 -36.0268 2970.9360 0.0000 235328.4171 0.0000 245851.2566 0.0000 245851.2566 245851.2566 0.0000 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 1052.1527 2010.1402 3573.2729 980.2010 -36.0030 2972.3050 0.0000 235318.9824 0.0000 245871.0512 0.0000 245871.0512 245871.0512 0.0000 LINE MINIMIZER BRACKET: DX 0.000725297 0.000725297 DU -1.18191 19.7946 DUDX -15965.1 12756.3 41929 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 1044.3914 2003.4580 3555.5545 978.2797 -36.0359 2970.7635 0.0000 235332.8005 0.0000 245849.2117 0.0000 245849.2117 245849.2117 0.0000 LINE MINIMIZER BRACKET: DX 0.000403727 0.00032157 DU -3.22685 2.04494 DUDX -15965.1 -14.2581 12756.3 LINE MINIMIZER REDUCING GRADIENT FROM 16663.3 TO 16.6633 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 1046.3754 2006.3778 3556.4845 978.9121 -36.0166 2971.0290 0.0000 235324.5149 0.0000 245847.6771 0.0000 245847.6771 245847.6771 0.0000 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 1051.8789 2012.3600 3567.2510 980.6398 -35.9930 2972.5134 0.0000 235316.8011 0.0000 245865.4511 0.0000 245865.4511 245865.4511 0.0000 LINE MINIMIZER BRACKET: DX 0.000666107 0.000666107 DU -1.53458 17.774 DUDX -16663.3 12113.3 41365.6 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 1045.1217 2004.7817 3554.8972 978.5129 -36.0252 2970.7733 0.0000 235327.9244 0.0000 245845.9859 0.0000 245845.9859 245845.9859 0.0000 LINE MINIMIZER BRACKET: DX 0.000386274 0.000279833 DU -3.22572 1.69114 DUDX -16663.3 -15.7605 12113.3 LINE MINIMIZER REDUCING GRADIENT FROM 16617.1 TO 16.6171 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 1045.3262 2007.6078 3557.3958 978.9671 -35.9871 2969.0835 0.0000 235321.1455 0.0000 245843.5389 0.0000 245843.5389 245843.5389 0.0000 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 1048.9513 2013.1992 3567.7534 980.2773 -35.9452 2968.5218 0.0000 235314.8851 0.0000 245857.6430 0.0000 245857.6430 245857.6430 0.0000 LINE MINIMIZER BRACKET: DX 0.00064091 0.00064091 DU -2.44706 14.1041 DUDX -16617.1 9020.3 35097.3 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 1044.8724 2006.3035 3555.6219 978.7100 -36.0009 2969.5517 0.0000 235323.4675 0.0000 245842.5260 0.0000 245842.5260 245842.5260 0.0000 LINE MINIMIZER BRACKET: DX 0.000415757 0.000225152 DU -3.45993 1.01287 DUDX -16617.1 -16.6937 9020.3 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 1044.8990 2006.4187 3555.7556 978.7309 -35.9995 2969.4987 0.0000 235323.2323 0.0000 245842.5357 0.0000 245842.5357 245842.5357 0.0000 LINE MINIMIZER BRACKET: DX 0.000415757 2.25152e-05 DU -3.45993 0.00968852 DUDX -16617.1 -16.6937 884.927 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 1044.8749 2006.3149 3555.6349 978.7120 -36.0008 2969.5463 0.0000 235323.4434 0.0000 245842.5255 0.0000 245842.5255 245842.5255 0.0000 LINE MINIMIZER BRACKET: DX 2.25152e-06 2.02637e-05 DU -0.000476853 0.0101654 DUDX -16.6937 73.4473 884.927 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 1044.8745 2006.3134 3555.6332 978.7117 -36.0008 2969.5470 0.0000 235323.4469 0.0000 245842.5260 0.0000 245842.5260 245842.5260 0.0000 LINE MINIMIZER BRACKET: DX 2.89877e-07 2.02637e-05 DU -0.000508654 0.0101654 DUDX 61.8458 73.4473 884.927 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 1044.8749 2006.3149 3555.6349 978.7120 -36.0008 2969.5463 0.0000 235323.4434 0.0000 245842.5255 0.0000 245842.5255 245842.5255 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 17774.7 TO 17.7747 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 1044.4917 2009.1179 3556.8866 979.3081 -35.9638 2968.8176 0.0000 235317.8048 0.0000 245840.4629 0.0000 245840.4629 245840.4629 0.0000 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 1047.1052 2014.4898 3566.5023 980.8814 -35.9237 2969.1446 0.0000 235312.6503 0.0000 245854.8500 0.0000 245854.8500 245854.8500 0.0000 LINE MINIMIZER BRACKET: DX 0.000575184 0.000575184 DU -2.06263 14.3871 DUDX -17774.7 10643.2 39479.8 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 1044.2930 2007.7729 3555.4360 978.9705 -35.9780 2968.9693 0.0000 235319.8571 0.0000 245839.3208 0.0000 245839.3208 245839.3208 0.0000 LINE MINIMIZER BRACKET: DX 0.000360071 0.000215114 DU -3.20469 1.14205 DUDX -17774.7 -14.6481 10643.2 LINE MINIMIZER REDUCING GRADIENT FROM 16720.7 TO 16.7207 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 1043.5878 2009.5488 3556.9254 980.3193 -35.9419 2967.7645 0.0000 235315.0117 0.0000 245837.2158 0.0000 245837.2158 245837.2158 0.0000 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 1046.0168 2013.8614 3566.2400 982.5457 -35.9027 2967.5359 0.0000 235310.6236 0.0000 245850.9207 0.0000 245850.9207 245850.9207 0.0000 LINE MINIMIZER BRACKET: DX 0.000594576 0.000594576 DU -2.10508 13.7049 DUDX -16720.7 9683.17 36520.3 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 1043.4902 2008.6077 3555.4706 979.7235 -35.9555 2968.0949 0.0000 235316.7331 0.0000 245836.1647 0.0000 245836.1647 245836.1647 0.0000 LINE MINIMIZER BRACKET: DX 0.000376883 0.000217693 DU -3.15615 1.05108 DUDX -16720.7 -15.4009 9683.17 LINE MINIMIZER REDUCING GRADIENT FROM 16515.5 TO 16.5155 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 1043.8754 2009.8973 3557.8181 980.1399 -35.9163 2965.7466 0.0000 235312.6683 0.0000 245834.2293 0.0000 245834.2293 245834.2293 0.0000 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 1047.2803 2013.6016 3568.0901 981.3854 -35.8741 2964.3322 0.0000 235309.0500 0.0000 245847.8656 0.0000 245847.8656 245847.8656 0.0000 LINE MINIMIZER BRACKET: DX 0.00058519 0.00058519 DU -1.93542 13.6363 DUDX -16515.5 9931.5 36760 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 1043.3838 2009.1332 3556.0069 979.8865 -35.9313 2966.5206 0.0000 235314.1419 0.0000 245833.1416 0.0000 245833.1416 245833.1416 0.0000 LINE MINIMIZER BRACKET: DX 0.000365691 0.000219498 DU -3.02307 1.08765 DUDX -16515.5 -11.8239 9931.5 LINE MINIMIZER REDUCING GRADIENT FROM 16343.6 TO 16.3436 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 1044.8875 2011.3210 3556.0376 977.7455 -35.8911 2964.9922 0.0000 235311.5414 0.0000 245830.6340 0.0000 245830.6340 245830.6340 0.0000 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 1049.0478 2015.7807 3563.0327 976.3456 -35.8480 2964.3445 0.0000 235309.3821 0.0000 245842.0854 0.0000 245842.0854 245842.0854 0.0000 LINE MINIMIZER BRACKET: DX 0.000577174 0.000577174 DU -2.50763 11.4514 DUDX -16343.6 7690.9 32077.6 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 1044.1232 2010.3766 3555.2704 978.3489 -35.9043 2965.3873 0.0000 235312.3248 0.0000 245829.9269 0.0000 245829.9269 245829.9269 0.0000 LINE MINIMIZER BRACKET: DX 0.000392763 0.000184411 DU -3.21468 0.707048 DUDX -16343.6 -13.4288 7690.9 LINE MINIMIZER REDUCING GRADIENT FROM 17156.4 TO 17.1564 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 1043.2011 2010.3980 3557.7212 978.6007 -35.8631 2962.1284 0.0000 235310.6299 0.0000 245826.8162 0.0000 245826.8162 245826.8162 0.0000 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 1044.5944 2012.5244 3566.1947 979.5168 -35.8192 2959.7171 0.0000 235309.3644 0.0000 245836.0927 0.0000 245836.0927 245836.0927 0.0000 LINE MINIMIZER BRACKET: DX 0.000539535 0.000539535 DU -3.11071 9.27645 DUDX -17156.4 5654.1 28829.2 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 1043.2180 2010.1976 3556.5533 978.4765 -35.8735 2962.8588 0.0000 235311.0099 0.0000 245826.4406 0.0000 245826.4406 245826.4406 0.0000 LINE MINIMIZER BRACKET: DX 0.000405968 0.000133568 DU -3.48635 0.375645 DUDX -17156.4 -10.0143 5654.1 LINE MINIMIZER REDUCING GRADIENT FROM 18543.4 TO 18.5434 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 1041.5725 2010.8766 3558.3729 977.5822 -35.8433 2960.8876 0.0000 235310.2798 0.0000 245823.7284 0.0000 245823.7284 245823.7284 0.0000 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 1042.3429 2013.6203 3566.6749 977.3789 -35.8105 2959.7835 0.0000 235309.9662 0.0000 245833.9562 0.0000 245833.9562 245833.9562 0.0000 LINE MINIMIZER BRACKET: DX 0.000492276 0.000492276 DU -2.71221 10.2278 DUDX -18543.4 7560.46 34104.1 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 1041.8056 2010.4691 3557.1793 977.7698 -35.8523 2961.3725 0.0000 235310.4472 0.0000 245823.1911 0.0000 245823.1911 245823.1911 0.0000 LINE MINIMIZER BRACKET: DX 0.000349895 0.000142381 DU -3.24946 0.53725 DUDX -18543.4 -14.1159 7560.46 LINE MINIMIZER REDUCING GRADIENT FROM 16276.5 TO 16.2765 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 1038.5831 2011.7872 3558.6937 977.9567 -35.8160 2959.7894 0.0000 235309.7360 0.0000 245820.7301 0.0000 245820.7301 245820.7301 0.0000 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 1038.0690 2015.2050 3566.5647 978.8727 -35.7769 2959.1404 0.0000 235309.4279 0.0000 245831.5027 0.0000 245831.5027 245831.5027 0.0000 LINE MINIMIZER BRACKET: DX 0.000554703 0.000554703 DU -2.46099 10.7726 DUDX -16276.5 7428.33 31516.1 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 1039.3056 2011.1500 3557.5344 977.8198 -35.8277 2960.1897 0.0000 235309.9150 0.0000 245820.0868 0.0000 245820.0868 245820.0868 0.0000 LINE MINIMIZER BRACKET: DX 0.00038106 0.000173643 DU -3.1043 0.643313 DUDX -16276.5 -11.7087 7428.33 LINE MINIMIZER REDUCING GRADIENT FROM 15897.7 TO 15.8977 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 1036.3749 2012.2757 3559.6412 977.5125 -35.8014 2958.9475 0.0000 235308.3680 0.0000 245817.3184 0.0000 245817.3184 245817.3184 0.0000 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 1035.9281 2015.4404 3567.7123 977.8838 -35.7724 2958.6452 0.0000 235307.2207 0.0000 245827.0580 0.0000 245827.0580 245827.0580 0.0000 LINE MINIMIZER BRACKET: DX 0.000564242 0.000564242 DU -2.76845 9.73959 DUDX -15897.7 6111.62 28520.2 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 1036.9423 2011.7605 3558.4576 977.5297 -35.8090 2959.2037 0.0000 235308.7569 0.0000 245816.8417 0.0000 245816.8417 245816.8417 0.0000 LINE MINIMIZER BRACKET: DX 0.000407753 0.000156489 DU -3.24515 0.476697 DUDX -15897.7 -11.4135 6111.62 LINE MINIMIZER REDUCING GRADIENT FROM 16771.7 TO 16.7717 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 1035.6007 2012.4717 3561.1541 976.1127 -35.7815 2958.8568 0.0000 235305.7084 0.0000 245814.1228 0.0000 245814.1228 245814.1228 0.0000 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 1036.5549 2015.1589 3570.1165 975.3680 -35.7512 2959.5655 0.0000 235303.0626 0.0000 245824.0752 0.0000 245824.0752 245824.0752 0.0000 LINE MINIMIZER BRACKET: DX 0.00053523 0.00053523 DU -2.71887 9.95239 DUDX -16771.7 6660.6 30672.5 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 1035.7519 2012.0709 3559.7520 976.4463 -35.7896 2958.8555 0.0000 235306.5319 0.0000 245813.6189 0.0000 245813.6189 245813.6189 0.0000 LINE MINIMIZER BRACKET: DX 0.000383406 0.000151824 DU -3.2228 0.503922 DUDX -16771.7 -20.9668 6660.6 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 1035.7286 2012.1039 3559.8695 976.4105 -35.7888 2958.8519 0.0000 235306.4481 0.0000 245813.6237 0.0000 245813.6237 245813.6237 0.0000 LINE MINIMIZER BRACKET: DX 0.000383406 1.51824e-05 DU -3.2228 0.00483502 DUDX -16771.7 -20.9668 645.461 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 1035.7495 2012.0742 3559.7635 976.4427 -35.7895 2958.8551 0.0000 235306.5244 0.0000 245813.6198 0.0000 245813.6198 245813.6198 0.0000 LINE MINIMIZER BRACKET: DX 0.000383406 1.51824e-06 DU -3.2228 0.000915623 DUDX -16771.7 -20.9668 45.6569 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 1035.7517 2012.0713 3559.7531 976.4459 -35.7896 2958.8555 0.0000 235306.5315 0.0000 245813.6193 0.0000 245813.6193 245813.6193 0.0000 LINE MINIMIZER BRACKET: DX 0.000383406 1.51824e-07 DU -3.2228 0.000460639 DUDX -16771.7 -20.9668 -14.3011 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 1035.7519 2012.0709 3559.7520 976.4463 -35.7896 2958.8555 0.0000 235306.5319 0.0000 245813.6189 0.0000 245813.6189 245813.6189 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 17881.3 TO 17.8813 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 1034.9939 2011.8519 3562.8838 977.3087 -35.7642 2957.9334 0.0000 235301.6672 0.0000 245810.8745 0.0000 245810.8745 245810.8745 0.0000 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 1036.5692 2013.7568 3572.1164 978.8818 -35.7360 2958.1946 0.0000 235297.2191 0.0000 245821.0021 0.0000 245821.0021 245821.0021 0.0000 LINE MINIMIZER BRACKET: DX 0.000507244 0.000507244 DU -2.74434 10.1276 DUDX -17881.3 7144.05 32967.9 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 1034.9777 2011.7004 3561.3708 976.9909 -35.7718 2958.0848 0.0000 235303.0088 0.0000 245810.3617 0.0000 245810.3617 245810.3617 0.0000 LINE MINIMIZER BRACKET: DX 0.000362921 0.000144324 DU -3.25716 0.512814 DUDX -17881.3 -31.7857 7144.05 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 1034.9709 2011.7079 3561.4999 977.0201 -35.7710 2958.0655 0.0000 235302.8738 0.0000 245810.3670 0.0000 245810.3670 245810.3670 0.0000 LINE MINIMIZER BRACKET: DX 0.000362921 1.44324e-05 DU -3.25716 0.00532254 DUDX -17881.3 -31.7857 683.291 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 1034.9769 2011.7011 3561.3835 976.9938 -35.7717 2958.0828 0.0000 235302.9950 0.0000 245810.3615 0.0000 245810.3615 245810.3615 0.0000 LINE MINIMIZER BRACKET: DX 1.44324e-06 1.29891e-05 DU -0.000229049 0.00555159 DUDX -31.7857 39.6969 683.291 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 1034.9770 2011.7010 3561.3823 976.9935 -35.7717 2958.0830 0.0000 235302.9969 0.0000 245810.3620 0.0000 245810.3620 245810.3620 0.0000 LINE MINIMIZER BRACKET: DX 1.44384e-07 1.29891e-05 DU -0.000536585 0.00555159 DUDX 32.5459 39.6969 683.291 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 1034.9769 2011.7011 3561.3835 976.9938 -35.7717 2958.0828 0.0000 235302.9950 0.0000 245810.3615 0.0000 245810.3615 245810.3615 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15691.4 TO 15.6914 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 1035.3613 2012.7013 3563.6752 976.8370 -35.7518 2959.0649 0.0000 235296.6695 0.0000 245808.5574 0.0000 245808.5574 245808.5574 0.0000 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 1038.5505 2016.1525 3573.2963 977.5110 -35.7286 2961.3937 0.0000 235290.7945 0.0000 245821.9698 0.0000 245821.9698 245821.9698 0.0000 LINE MINIMIZER BRACKET: DX 0.000590831 0.000590831 DU -1.80404 13.4124 DUDX -15691.4 9680.61 35907.9 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 1034.8927 2012.0356 3561.9414 976.7988 -35.7597 2958.5467 0.0000 235299.0201 0.0000 245807.4756 0.0000 245807.4756 245807.4756 0.0000 LINE MINIMIZER BRACKET: DX 0.000366251 0.00022458 DU -2.8859 1.08186 DUDX -15691.4 -35.8085 9680.61 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 1034.9216 2012.0863 3562.0672 976.7972 -35.7589 2958.5902 0.0000 235298.7823 0.0000 245807.4859 0.0000 245807.4859 245807.4859 0.0000 LINE MINIMIZER BRACKET: DX 0.000366251 2.2458e-05 DU -2.8859 0.0103176 DUDX -15691.4 -35.8085 931.102 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 1034.8954 2012.0405 3561.9535 976.7986 -35.7596 2958.5509 0.0000 235298.9963 0.0000 245807.4756 0.0000 245807.4756 245807.4756 0.0000 LINE MINIMIZER BRACKET: DX 0.000366251 2.2458e-06 DU -2.8859 3.05641e-05 DUDX -15691.4 -35.8085 60.8373 LINE MINIMIZER REDUCING GRADIENT FROM 16026.6 TO 16.0266 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 1034.9356 2013.7952 3565.9807 977.5293 -35.7219 2959.6455 0.0000 235290.4642 0.0000 245806.6286 0.0000 245806.6286 245806.6286 0.0000 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 1038.3729 2018.3078 3578.6781 979.2168 -35.6803 2962.2867 0.0000 235282.4372 0.0000 245823.6192 0.0000 245823.6192 245823.6192 0.0000 LINE MINIMIZER BRACKET: DX 0.000600341 0.000600341 DU -0.847008 16.9906 DUDX -16026.6 13296.8 43500.1 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 1034.5060 2012.6638 3563.0861 977.0805 -35.7395 2958.9760 0.0000 235294.2588 0.0000 245804.8318 0.0000 245804.8318 245804.8318 0.0000 LINE MINIMIZER BRACKET: DX 0.000328965 0.000271376 DU -2.64385 1.79685 DUDX -16026.6 -29.72 13296.8 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 1034.5183 2012.7518 3563.2958 977.1166 -35.7377 2959.0295 0.0000 235293.8749 0.0000 245804.8491 0.0000 245804.8491 245804.8491 0.0000 LINE MINIMIZER BRACKET: DX 0.000328965 2.71376e-05 DU -2.64385 0.0173615 DUDX -16026.6 -29.72 1297.04 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 1034.5070 2012.6724 3563.1062 977.0840 -35.7393 2958.9812 0.0000 235294.2199 0.0000 245804.8314 0.0000 245804.8314 245804.8314 0.0000 LINE MINIMIZER BRACKET: DX 2.71376e-06 2.44238e-05 DU -0.000358347 0.0177199 DUDX -29.72 102.902 1297.04 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 1034.5068 2012.6705 3563.1018 977.0832 -35.7393 2958.9801 0.0000 235294.2280 0.0000 245804.8310 0.0000 245804.8310 245804.8310 0.0000 LINE MINIMIZER BRACKET: DX 2.11948e-06 5.94276e-07 DU -0.000722412 0.000364065 DUDX -29.72 73.8559 102.902 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 1034.5067 2012.6698 3563.1002 977.0830 -35.7393 2958.9797 0.0000 235294.2314 0.0000 245804.8314 0.0000 245804.8314 245804.8314 0.0000 LINE MINIMIZER BRACKET: DX 2.11948e-07 5.94276e-07 DU -0.000395242 0.000364065 DUDX 63.5 73.8559 102.902 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 1034.5068 2012.6705 3563.1018 977.0832 -35.7393 2958.9801 0.0000 235294.2280 0.0000 245804.8310 0.0000 245804.8310 245804.8310 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 13886.8 TO 13.8868 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 1035.2492 2015.7987 3566.4960 977.4973 -35.7030 2960.9193 0.0000 235283.5129 0.0000 245803.7706 0.0000 245803.7706 245803.7706 0.0000 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 1039.7831 2021.9780 3577.8872 978.8928 -35.6622 2964.5645 0.0000 235273.3735 0.0000 245820.8168 0.0000 245820.8168 245820.8168 0.0000 LINE MINIMIZER BRACKET: DX 0.000719092 0.000719092 DU -1.06046 17.0462 DUDX -13886.8 11004.9 36554.2 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 1034.4615 2014.0453 3564.0132 977.1938 -35.7195 2959.8711 0.0000 235288.1678 0.0000 245802.0331 0.0000 245802.0331 245802.0331 0.0000 LINE MINIMIZER BRACKET: DX 0.000402034 0.000317058 DU -2.79789 1.73743 DUDX -13886.8 -23.5146 11004.9 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 1034.5075 2014.1940 3564.1915 977.2156 -35.7179 2959.9618 0.0000 235287.6968 0.0000 245802.0493 0.0000 245802.0493 245802.0493 0.0000 LINE MINIMIZER BRACKET: DX 0.000402034 3.17058e-05 DU -2.79789 0.0161877 DUDX -13886.8 -23.5146 1074.91 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 1034.4658 2014.0599 3564.0304 977.1959 -35.7194 2959.8800 0.0000 235288.1202 0.0000 245802.0327 0.0000 245802.0327 245802.0327 0.0000 LINE MINIMIZER BRACKET: DX 3.17058e-06 2.85352e-05 DU -0.000412111 0.0165999 DUDX -23.5146 86.2883 1074.91 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 1034.4649 2014.0570 3564.0269 977.1955 -35.7194 2959.8783 0.0000 235288.1294 0.0000 245802.0325 0.0000 245802.0325 245802.0325 0.0000 LINE MINIMIZER BRACKET: DX 2.53807e-06 6.32512e-07 DU -0.000667684 0.000255573 DUDX -23.5146 64.384 86.2883 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 1034.4646 2014.0558 3564.0256 977.1953 -35.7194 2959.8775 0.0000 235288.1335 0.0000 245802.0329 0.0000 245802.0329 245802.0329 0.0000 LINE MINIMIZER BRACKET: DX 2.53807e-07 6.32512e-07 DU -0.000372838 0.000255573 DUDX 55.5911 64.384 86.2883 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 1034.4649 2014.0570 3564.0269 977.1955 -35.7194 2959.8783 0.0000 235288.1294 0.0000 245802.0325 0.0000 245802.0325 245802.0325 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 14231.1 TO 14.2311 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 1035.3314 2016.6536 3566.6143 978.4525 -35.6838 2962.9301 0.0000 235276.5680 0.0000 245800.8661 0.0000 245800.8661 245800.8661 0.0000 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 1039.6164 2022.1710 3577.0983 980.6507 -35.6438 2967.6663 0.0000 235265.5894 0.0000 245817.1482 0.0000 245817.1482 245817.1482 0.0000 LINE MINIMIZER BRACKET: DX 0.000688292 0.000688292 DU -1.16637 16.2821 DUDX -14231.1 10893.2 36539.1 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 1034.5409 2015.1720 3564.5264 977.7931 -35.6998 2961.4171 0.0000 235281.4987 0.0000 245799.2484 0.0000 245799.2484 245799.2484 0.0000 LINE MINIMIZER BRACKET: DX 0.000390475 0.000297817 DU -2.78404 1.61767 DUDX -14231.1 -18.1287 10893.2 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 1034.5914 2015.2956 3564.6687 977.8511 -35.6982 2961.5548 0.0000 235281.0003 0.0000 245799.2637 0.0000 245799.2637 245799.2637 0.0000 LINE MINIMIZER BRACKET: DX 0.000390475 2.97817e-05 DU -2.78404 0.015224 DUDX -14231.1 -18.1287 1069.45 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 1034.5456 2015.1841 3564.5399 977.7988 -35.6996 2961.4308 0.0000 235281.4490 0.0000 245799.2486 0.0000 245799.2486 245799.2486 0.0000 LINE MINIMIZER BRACKET: DX 0.000390475 2.97817e-06 DU -2.78404 0.000198801 DUDX -14231.1 -18.1287 90.5996 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 1034.5414 2015.1733 3564.5278 977.7937 -35.6997 2961.4186 0.0000 235281.4933 0.0000 245799.2483 0.0000 245799.2483 245799.2483 0.0000 LINE MINIMIZER BRACKET: DX 3.18033e-07 2.66014e-06 DU -0.000140138 0.00033894 DUDX -18.1287 -6.51638 90.5996 LINE MINIMIZER REDUCING GRADIENT FROM 14522.1 TO 14.5221 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 1034.7398 2016.8967 3569.2969 978.2843 -35.6674 2965.1742 0.0000 235269.3753 0.0000 245798.0998 0.0000 245798.0998 245798.0998 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 1037.7578 2021.6483 3582.5394 979.6880 -35.6305 2970.5095 0.0000 235257.8548 0.0000 245814.3673 0.0000 245814.3673 245814.3673 0.0000 LINE MINIMIZER BRACKET: DX 0.000674506 0.000674506 DU -1.14848 16.2675 DUDX -14522.1 11147.1 37176.7 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 1034.3104 2015.7771 3566.1866 977.9594 -35.6820 2963.3627 0.0000 235274.5575 0.0000 245796.4718 0.0000 245796.4718 245796.4718 0.0000 LINE MINIMIZER BRACKET: DX 0.000381942 0.000292565 DU -2.77648 1.628 DUDX -14522.1 -10.3575 11147.1 LINE MINIMIZER REDUCING GRADIENT FROM 15593.2 TO 15.5932 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 1035.0071 2017.0128 3570.4337 975.7334 -35.6556 2969.5340 0.0000 235262.5441 0.0000 245794.6095 0.0000 245794.6095 245794.6095 0.0000 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 1038.5752 2021.2309 3581.7670 974.3838 -35.6244 2977.1339 0.0000 235251.1401 0.0000 245808.6065 0.0000 245808.6065 245808.6065 0.0000 LINE MINIMIZER BRACKET: DX 0.000623863 0.000623863 DU -1.86231 13.997 DUDX -15593.2 9660.47 35303 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 1034.4055 2016.1888 3567.9742 976.4803 -35.6662 2967.0170 0.0000 235267.0612 0.0000 245793.4607 0.0000 245793.4607 245793.4607 0.0000 LINE MINIMIZER BRACKET: DX 0.000385566 0.000238297 DU -3.01112 1.14881 DUDX -15593.2 -14.4704 9660.47 LINE MINIMIZER REDUCING GRADIENT FROM 14975.6 TO 14.9756 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 1034.7148 2016.9896 3572.3546 977.4414 -35.6435 2972.3219 0.0000 235254.9545 0.0000 245793.1333 0.0000 245793.1333 245793.1333 0.0000 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 1038.8947 2020.6086 3585.5139 979.4114 -35.6164 2978.9143 0.0000 235243.4467 0.0000 245811.1732 0.0000 245811.1732 245811.1732 0.0000 LINE MINIMIZER BRACKET: DX 0.00063103 0.00063103 DU -0.327397 18.0399 DUDX -14975.6 13974.9 43272.5 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 1034.0872 2016.2526 3569.1442 976.8521 -35.6550 2969.6126 0.0000 235260.7176 0.0000 245791.0112 0.0000 245791.0112 245791.0112 0.0000 LINE MINIMIZER BRACKET: DX 0.00032681 0.000304221 DU -2.44951 2.12212 DUDX -14975.6 -11.3344 13974.9 LINE MINIMIZER REDUCING GRADIENT FROM 12922 TO 12.922 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 1035.2164 2018.9292 3570.7027 977.5977 -35.6534 2974.9102 0.0000 235248.6343 0.0000 245790.3372 0.0000 245790.3372 245790.3372 0.0000 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 1040.0276 2023.9996 3580.7734 979.2575 -35.6474 2981.3225 0.0000 235237.1385 0.0000 245806.8716 0.0000 245806.8716 245806.8716 0.0000 LINE MINIMIZER BRACKET: DX 0.000712898 0.000712898 DU -0.674037 16.5345 DUDX -12922 11072.2 35375.5 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 1034.2429 2017.4000 3568.9264 977.1407 -35.6547 2972.3394 0.0000 235254.1278 0.0000 245788.5225 0.0000 245788.5225 245788.5225 0.0000 LINE MINIMIZER BRACKET: DX 0.000384493 0.000328405 DU -2.48869 1.81465 DUDX -12922 -11.3038 11072.2 LINE MINIMIZER REDUCING GRADIENT FROM 15460 TO 15.46 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 1034.7246 2018.7393 3571.1873 977.0322 -35.6456 2976.8489 0.0000 235241.5896 0.0000 245784.4763 0.0000 245784.4763 245784.4763 0.0000 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 1036.8613 2021.6715 3578.2525 977.4836 -35.6321 2982.3845 0.0000 235229.6240 0.0000 245790.6453 0.0000 245790.6453 245790.6453 0.0000 LINE MINIMIZER BRACKET: DX 0.000588081 0.000588081 DU -4.04623 6.16902 DUDX -15460 1744.35 19322.4 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 1034.6020 2018.5319 3570.7400 977.0177 -35.6467 2976.3485 0.0000 235242.8306 0.0000 245784.4240 0.0000 245784.4240 245784.4240 0.0000 LINE MINIMIZER BRACKET: DX 0.000528611 5.94694e-05 DU -4.0985 0.0522735 DUDX -15460 -7.31682 1744.35 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 29073.5 TO 29.0735 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 1198.2397 2085.4858 4828.1804 1084.3518 -35.6800 2982.1025 0.0000 235236.5549 0.0000 247379.2351 0.0000 247379.2351 247379.2351 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00497229 DU 0 1594.81 DUDX -29073.5 -29073.5 654588 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 1034.5550 2016.2610 3578.3479 977.9528 -35.6494 2974.5548 0.0000 235241.9189 0.0000 245787.9409 0.0000 245787.9409 245787.9409 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000497229 DU 0 3.51688 DUDX -29073.5 -29073.5 43181.8 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 1034.1467 2017.3826 3570.4876 977.1293 -35.6478 2975.5639 0.0000 235242.4564 0.0000 245781.5188 0.0000 245781.5188 245781.5188 0.0000 LINE MINIMIZER BRACKET: DX 0.000199967 0.000297262 DU -2.90519 6.42207 DUDX -29073.5 9.58595 43181.8 LINE MINIMIZER REDUCING GRADIENT FROM 14077.5 TO 14.0775 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 1125.2944 2036.6523 3699.5076 986.7970 -35.6914 2970.7749 0.0000 235234.2955 0.0000 246017.6303 0.0000 246017.6303 246017.6303 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00404656 DU 0 236.111 DUDX -14077.5 -14077.5 130479 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 1034.4262 2015.8461 3571.1552 976.9336 -35.6521 2974.4830 0.0000 235241.5649 0.0000 245778.7569 0.0000 245778.7569 245778.7569 0.0000 LINE MINIMIZER BRACKET: DX 0.000404656 0.00364191 DU -2.76194 238.873 DUDX -14077.5 425.472 130479 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 1034.3098 2015.9652 3570.9658 976.9415 -35.6517 2974.5850 0.0000 235241.6536 0.0000 245778.7693 0.0000 245778.7693 245778.7693 0.0000 LINE MINIMIZER BRACKET: DX 4.04656e-05 0.00364191 DU -0.01242 238.873 DUDX -1025.07 425.472 130479 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 1034.3903 2015.8799 3571.0974 976.9356 -35.6520 2974.5125 0.0000 235241.5904 0.0000 245778.7541 0.0000 245778.7541 245778.7541 0.0000 LINE MINIMIZER BRACKET: DX 2.87118e-05 1.17538e-05 DU -0.0151404 0.00272033 DUDX -1025.07 4.13803 425.472 LINE MINIMIZER REDUCING GRADIENT FROM 14152.9 TO 14.1529 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 1055.3900 2026.6219 3615.8002 981.3200 -35.6996 2966.3868 0.0000 235234.2891 0.0000 245844.1083 0.0000 245844.1083 245844.1083 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00246751 DU 0 65.3541 DUDX -14152.9 -14152.9 67060.3 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 1034.8845 2015.6161 3571.1792 976.8956 -35.6603 2972.5437 0.0000 235240.2569 0.0000 245775.7156 0.0000 245775.7156 245775.7156 0.0000 LINE MINIMIZER BRACKET: DX 0.000429669 0.00203784 DU -3.03854 68.3927 DUDX -14152.9 10.3591 67060.3 LINE MINIMIZER REDUCING GRADIENT FROM 17025.4 TO 17.0254 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 1042.5811 2021.7869 3585.4531 982.4104 -35.7064 2969.4423 0.0000 235234.9562 0.0000 245800.9236 0.0000 245800.9236 245800.9236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00158581 DU 0 25.208 DUDX -17025.4 -17025.4 48740.5 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 1035.0729 2015.4380 3569.5640 977.7697 -35.6723 2971.2314 0.0000 235238.8241 0.0000 245772.2277 0.0000 245772.2277 245772.2277 0.0000 LINE MINIMIZER BRACKET: DX 0.000410056 0.00117576 DU -3.48787 28.6958 DUDX -17025.4 13.7861 48740.5 LINE MINIMIZER REDUCING GRADIENT FROM 19064.2 TO 19.0642 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 1042.5169 2017.7857 3578.0521 976.6407 -35.7247 2970.3171 0.0000 235235.9385 0.0000 245785.5262 0.0000 245785.5262 245785.5262 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120654 DU 0 13.2985 DUDX -19064.2 -19064.2 41109.8 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 1035.9146 2014.9298 3568.0932 976.9983 -35.6891 2970.4823 0.0000 235237.8539 0.0000 245768.5830 0.0000 245768.5830 245768.5830 0.0000 LINE MINIMIZER BRACKET: DX 0.000382263 0.000824276 DU -3.6447 16.9432 DUDX -19064.2 -3.46889 41109.8 LINE MINIMIZER REDUCING GRADIENT FROM 19479 TO 19.479 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 1038.7317 2011.5103 3581.4731 979.4283 -35.7190 2967.3681 0.0000 235235.1505 0.0000 245777.9431 0.0000 245777.9431 245777.9431 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010595 DU 0 9.36007 DUDX -19479 -19479 37131.7 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 1035.5956 2012.7711 3569.0046 977.4654 -35.6995 2969.0260 0.0000 235236.8718 0.0000 245765.0349 0.0000 245765.0349 245765.0349 0.0000 LINE MINIMIZER BRACKET: DX 0.000364455 0.000695043 DU -3.54812 12.9082 DUDX -19479 5.71129 37131.7 LINE MINIMIZER REDUCING GRADIENT FROM 18153.3 TO 18.1533 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 1039.1128 2012.4098 3574.0198 976.4422 -35.7258 2971.2020 0.0000 235234.4624 0.0000 245771.9231 0.0000 245771.9231 245771.9231 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105049 DU 0 6.88816 DUDX -18153.3 -18153.3 31264 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 1035.5234 2011.7401 3567.7549 976.7767 -35.7093 2969.5104 0.0000 235235.9373 0.0000 245761.5335 0.0000 245761.5335 245761.5335 0.0000 LINE MINIMIZER BRACKET: DX 0.000385868 0.000664624 DU -3.50143 10.3896 DUDX -18153.3 3.08327 31264 LINE MINIMIZER REDUCING GRADIENT FROM 17624.6 TO 17.6246 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 1037.6660 2012.4609 3573.8547 976.3486 -35.7201 2970.5238 0.0000 235231.2277 0.0000 245766.3617 0.0000 245766.3617 245766.3617 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103008 DU 0 4.82823 DUDX -17624.6 -17624.6 26965.4 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 1035.1932 2011.1937 3567.3159 976.3106 -35.7137 2969.6261 0.0000 235234.0263 0.0000 245757.9521 0.0000 245757.9521 245757.9521 0.0000 LINE MINIMIZER BRACKET: DX 0.000406843 0.000623241 DU -3.5814 8.40963 DUDX -17624.6 11.8448 26965.4 LINE MINIMIZER REDUCING GRADIENT FROM 17914 TO 17.914 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 1037.3444 2012.7696 3572.9238 974.5511 -35.7153 2973.0653 0.0000 235226.7918 0.0000 245761.7306 0.0000 245761.7306 245761.7306 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000990822 DU 0 3.77857 DUDX -17914 -17914 25516.8 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 1035.0349 2011.0400 3566.8915 975.2892 -35.7146 2970.7661 0.0000 235230.9887 0.0000 245754.2959 0.0000 245754.2959 245754.2959 0.0000 LINE MINIMIZER BRACKET: DX 0.000408458 0.000582365 DU -3.65618 7.43475 DUDX -17914 8.37222 25516.8 LINE MINIMIZER REDUCING GRADIENT FROM 18457.3 TO 18.4573 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 1037.3022 2012.1467 3571.5504 977.2626 -35.7077 2973.3512 0.0000 235220.7982 0.0000 245756.7037 0.0000 245756.7037 245756.7037 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000963854 DU 0 2.40779 DUDX -18457.3 -18457.3 23428.6 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 1034.9404 2010.7966 3566.4133 975.8812 -35.7117 2971.6223 0.0000 235226.4407 0.0000 245750.3828 0.0000 245750.3828 245750.3828 0.0000 LINE MINIMIZER BRACKET: DX 0.000424477 0.000539378 DU -3.91313 6.32093 DUDX -18457.3 7.62232 23428.6 LINE MINIMIZER REDUCING GRADIENT FROM 19009.4 TO 19.0094 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 1041.5276 2011.8917 3571.8609 976.1525 -35.7220 2975.5018 0.0000 235213.5632 0.0000 245754.7756 0.0000 245754.7756 245754.7756 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000959163 DU 0 4.39284 DUDX -19009.4 -19009.4 28160.9 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 1036.4716 2010.4604 3565.7120 975.6981 -35.7160 2972.9024 0.0000 235221.1831 0.0000 245746.7116 0.0000 245746.7116 245746.7116 0.0000 LINE MINIMIZER BRACKET: DX 0.000386471 0.000572692 DU -3.67116 8.06399 DUDX -19009.4 4.93945 28160.9 LINE MINIMIZER REDUCING GRADIENT FROM 17708.3 TO 17.7083 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 1045.6025 2011.9923 3574.5408 975.0983 -35.7490 2975.7293 0.0000 235205.3213 0.0000 245752.5354 0.0000 245752.5354 245752.5354 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010791 DU 0 5.82379 DUDX -17708.3 -17708.3 28514.8 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 1038.6814 2010.1581 3566.0701 975.1536 -35.7288 2973.6928 0.0000 235215.0231 0.0000 245743.0504 0.0000 245743.0504 245743.0504 0.0000 LINE MINIMIZER BRACKET: DX 0.000413521 0.000665576 DU -3.66123 9.48502 DUDX -17708.3 -1.33207 28514.8 LINE MINIMIZER REDUCING GRADIENT FROM 17839.4 TO 17.8394 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 1046.3987 2013.3210 3574.0594 978.2530 -35.7713 2976.9837 0.0000 235197.5378 0.0000 245750.7825 0.0000 245750.7825 245750.7825 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001143 DU 0 7.73207 DUDX -17839.4 -17839.4 31390 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 1040.1001 2010.3245 3565.6215 975.9129 -35.7444 2974.5536 0.0000 235208.5843 0.0000 245739.3525 0.0000 245739.3525 245739.3525 0.0000 LINE MINIMIZER BRACKET: DX 0.000414369 0.000728628 DU -3.69792 11.43 DUDX -17839.4 -3.77354 31390 LINE MINIMIZER REDUCING GRADIENT FROM 18199 TO 18.199 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 1045.7087 2015.7414 3576.1068 974.3813 -35.7710 2979.9830 0.0000 235192.5533 0.0000 245748.7037 0.0000 245748.7037 245748.7037 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112746 DU 0 9.35123 DUDX -18199 -18199 34778.2 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 1040.7252 2011.2175 3565.5633 975.0177 -35.7537 2976.0867 0.0000 235202.9739 0.0000 245735.8305 0.0000 245735.8305 245735.8305 0.0000 LINE MINIMIZER BRACKET: DX 0.000387245 0.000740214 DU -3.52193 12.8732 DUDX -18199 4.44241 34778.2 LINE MINIMIZER REDUCING GRADIENT FROM 18101 TO 18.101 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 1042.8596 2012.0972 3575.8108 978.4257 -35.8039 2980.5405 0.0000 235189.3665 0.0000 245743.2965 0.0000 245743.2965 245743.2965 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109145 DU 0 7.46592 DUDX -18101 -18101 31765.7 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 1040.1521 2010.5930 3566.0346 975.9202 -35.7721 2977.3887 0.0000 235197.9309 0.0000 245732.2475 0.0000 245732.2475 245732.2475 0.0000 LINE MINIMIZER BRACKET: DX 0.000396054 0.000695392 DU -3.583 11.0489 DUDX -18101 6.61086 31765.7 LINE MINIMIZER REDUCING GRADIENT FROM 18091.2 TO 18.0912 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 1041.2814 2010.3493 3576.4734 978.4956 -35.8334 2982.5768 0.0000 235186.7414 0.0000 245740.0844 0.0000 245740.0844 245740.0844 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106463 DU 0 7.8369 DUDX -18091.2 -18091.2 32823.5 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 1039.3393 2009.5657 3566.4463 976.4880 -35.7940 2978.9297 0.0000 235193.8505 0.0000 245728.8255 0.0000 245728.8255 245728.8255 0.0000 LINE MINIMIZER BRACKET: DX 0.000378364 0.000686269 DU -3.42207 11.259 DUDX -18091.2 -1.77428 32823.5 LINE MINIMIZER REDUCING GRADIENT FROM 16467.8 TO 16.4678 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 1041.9788 2012.8692 3575.0343 976.2298 -35.8276 2982.8877 0.0000 235184.2309 0.0000 245737.4031 0.0000 245737.4031 245737.4031 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011518 DU 0 8.57765 DUDX -16467.8 -16467.8 31389.8 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 1038.9639 2009.7641 3566.1394 976.0515 -35.8057 2980.0104 0.0000 235190.4333 0.0000 245725.5569 0.0000 245725.5569 245725.5569 0.0000 LINE MINIMIZER BRACKET: DX 0.000396565 0.000755238 DU -3.26854 11.8462 DUDX -16467.8 -9.0975 31389.8 LINE MINIMIZER REDUCING GRADIENT FROM 16423.3 TO 16.4233 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 1041.9055 2011.4504 3577.6859 973.9280 -35.8235 2983.9305 0.0000 235181.4168 0.0000 245734.4935 0.0000 245734.4935 245734.4935 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114934 DU 0 8.93659 DUDX -16423.3 -16423.3 32008.5 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 1038.6633 2009.4224 3566.7676 974.9923 -35.8119 2981.0506 0.0000 235187.2682 0.0000 245722.3525 0.0000 245722.3525 245722.3525 0.0000 LINE MINIMIZER BRACKET: DX 0.000390018 0.000759319 DU -3.20446 12.141 DUDX -16423.3 -11.3815 32008.5 LINE MINIMIZER REDUCING GRADIENT FROM 16127.5 TO 16.1275 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 1040.8374 2009.6095 3574.8699 975.3626 -35.8117 2986.1522 0.0000 235178.5130 0.0000 245729.5329 0.0000 245729.5329 245729.5329 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117608 DU 0 7.18046 DUDX -16127.5 -16127.5 28344.7 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 1038.1407 2008.5382 3566.6691 974.8058 -35.8120 2982.5929 0.0000 235183.9770 0.0000 245718.9116 0.0000 245718.9116 245718.9116 0.0000 LINE MINIMIZER BRACKET: DX 0.000426558 0.000749523 DU -3.44086 10.6213 DUDX -16127.5 -0.924473 28344.7 LINE MINIMIZER REDUCING GRADIENT FROM 16439.9 TO 16.4399 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 1040.5529 2006.7616 3579.7406 974.7450 -35.8079 2987.7349 0.0000 235176.1235 0.0000 245729.8507 0.0000 245729.8507 245729.8507 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117063 DU 0 10.9391 DUDX -16439.9 -16439.9 35137.7 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 1037.7128 2007.0133 3567.2356 974.4246 -35.8110 2983.9108 0.0000 235181.3581 0.0000 245715.8442 0.0000 245715.8442 245715.8442 0.0000 LINE MINIMIZER BRACKET: DX 0.000373191 0.00079744 DU -3.06741 14.0065 DUDX -16439.9 -3.21949 35137.7 LINE MINIMIZER REDUCING GRADIENT FROM 16123 TO 16.123 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 1040.0687 2006.7140 3578.2178 976.7336 -35.7975 2988.6495 0.0000 235174.0018 0.0000 245728.5878 0.0000 245728.5878 245728.5878 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122375 DU 0 12.7436 DUDX -16123 -16123 36956.7 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 1037.0782 2005.8983 3566.9431 974.7211 -35.8072 2985.0116 0.0000 235179.0007 0.0000 245712.8459 0.0000 245712.8459 245712.8459 0.0000 LINE MINIMIZER BRACKET: DX 0.000371761 0.000851988 DU -2.99828 15.7419 DUDX -16123 -1.91939 36956.7 LINE MINIMIZER REDUCING GRADIENT FROM 14143.7 TO 14.1437 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 1040.1860 2010.5449 3575.3375 972.6860 -35.7658 2989.9752 0.0000 235172.2413 0.0000 245725.2051 0.0000 245725.2051 245725.2051 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00138726 DU 0 12.3592 DUDX -14143.7 -14143.7 32000.9 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 1036.5519 2006.2310 3566.1354 973.7199 -35.7949 2986.1891 0.0000 235176.8016 0.0000 245709.8340 0.0000 245709.8340 245709.8340 0.0000 LINE MINIMIZER BRACKET: DX 0.000425564 0.000961691 DU -3.01189 15.3711 DUDX -14143.7 -11.6754 32000.9 LINE MINIMIZER REDUCING GRADIENT FROM 13521.9 TO 13.5219 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 1037.3444 2006.2804 3579.8678 975.1388 -35.7687 2990.3958 0.0000 235169.1197 0.0000 245722.3782 0.0000 245722.3782 245722.3782 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137045 DU 0 12.5442 DUDX -13521.9 -13521.9 31847.1 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 1035.4320 2005.2483 3566.8596 973.7908 -35.7874 2987.1298 0.0000 235174.3964 0.0000 245707.0696 0.0000 245707.0696 245707.0696 0.0000 LINE MINIMIZER BRACKET: DX 0.000408619 0.000961831 DU -2.76442 15.3086 DUDX -13521.9 -5.4707 31847.1 LINE MINIMIZER REDUCING GRADIENT FROM 13382.3 TO 13.3823 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 1039.1037 2005.0501 3578.3121 976.7882 -35.7797 2991.4260 0.0000 235164.4476 0.0000 245719.3481 0.0000 245719.3481 245719.3481 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00131113 DU 0 12.2785 DUDX -13382.3 -13382.3 32118 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 1035.2093 2004.2849 3566.9538 974.3447 -35.7855 2988.1170 0.0000 235171.3646 0.0000 245704.4888 0.0000 245704.4888 245704.4888 0.0000 LINE MINIMIZER BRACKET: DX 0.000385676 0.000925458 DU -2.58086 14.8593 DUDX -13382.3 -2.73339 32118 LINE MINIMIZER REDUCING GRADIENT FROM 12933.1 TO 12.9331 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 1041.1199 2007.6164 3576.0581 974.0873 -35.7588 2990.5853 0.0000 235159.6680 0.0000 245713.3761 0.0000 245713.3761 245713.3761 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012903 DU 0 8.88737 DUDX -12933.1 -12933.1 26712.5 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 1035.8727 2004.5266 3567.0981 973.9511 -35.7771 2988.6495 0.0000 235167.4448 0.0000 245701.7655 0.0000 245701.7655 245701.7655 0.0000 LINE MINIMIZER BRACKET: DX 0.000420957 0.00086934 DU -2.72321 11.6106 DUDX -12933.1 -1.12285 26712.5 LINE MINIMIZER REDUCING GRADIENT FROM 12844.1 TO 12.8441 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 1042.5995 2009.1098 3576.9606 972.1207 -35.7602 2988.6697 0.0000 235155.9304 0.0000 245709.6305 0.0000 245709.6305 245709.6305 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124173 DU 0 7.86496 DUDX -12844.1 -12844.1 25529.1 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 1037.0084 2005.2681 3567.6514 973.0461 -35.7718 2988.3983 0.0000 235163.4934 0.0000 245699.0938 0.0000 245699.0938 245699.0938 0.0000 LINE MINIMIZER BRACKET: DX 0.000415811 0.000825914 DU -2.67172 10.5367 DUDX -12844.1 -6.6797 25529.1 LINE MINIMIZER REDUCING GRADIENT FROM 13079.9 TO 13.0799 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 1039.9589 2012.5261 3569.6564 975.4937 -35.7815 2988.9004 0.0000 235153.6802 0.0000 245704.4343 0.0000 245704.4343 245704.4343 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116971 DU 0 5.3405 DUDX -13079.9 -13079.9 22232.7 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 1037.1103 2007.2038 3565.9363 973.6781 -35.7758 2988.3402 0.0000 235159.7628 0.0000 245696.2557 0.0000 245696.2557 245696.2557 0.0000 LINE MINIMIZER BRACKET: DX 0.000433529 0.000736182 DU -2.83813 8.17863 DUDX -13079.9 -8.06656 22232.7 LINE MINIMIZER REDUCING GRADIENT FROM 13465.2 TO 13.4652 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 1036.8280 2011.5877 3573.5069 972.5593 -35.7704 2989.6174 0.0000 235153.0079 0.0000 245701.3367 0.0000 245701.3367 245701.3367 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109243 DU 0 5.08103 DUDX -13465.2 -13465.2 22770.9 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 1036.0195 2008.1236 3566.3716 973.0206 -35.7742 2988.5938 0.0000 235157.1673 0.0000 245693.5222 0.0000 245693.5222 245693.5222 0.0000 LINE MINIMIZER BRACKET: DX 0.000405984 0.000686451 DU -2.73351 7.81454 DUDX -13465.2 -2.08091 22770.9 LINE MINIMIZER REDUCING GRADIENT FROM 13520.6 TO 13.5206 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 1034.8136 2008.7616 3575.2559 974.0025 -35.7567 2987.9695 0.0000 235152.5341 0.0000 245697.5804 0.0000 245697.5804 245697.5804 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104862 DU 0 4.05827 DUDX -13520.6 -13520.6 21268.8 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 1034.6745 2007.7354 3567.5357 973.1596 -35.7679 2988.1409 0.0000 235155.2885 0.0000 245690.7668 0.0000 245690.7668 245690.7668 0.0000 LINE MINIMIZER BRACKET: DX 0.000407629 0.000640987 DU -2.75542 6.81369 DUDX -13520.6 -3.46663 21268.8 LINE MINIMIZER REDUCING GRADIENT FROM 13791.2 TO 13.7912 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 1034.1608 2008.6018 3571.1302 973.0751 -35.7639 2989.3127 0.0000 235151.6128 0.0000 245692.1295 0.0000 245692.1295 245692.1295 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000997266 DU 0 1.36273 DUDX -13791.2 -13791.2 16535 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 1033.6226 2007.5226 3567.3402 972.9124 -35.7666 2988.4651 0.0000 235153.5416 0.0000 245687.6378 0.0000 245687.6378 245687.6378 0.0000 LINE MINIMIZER BRACKET: DX 0.000453681 0.000543585 DU -3.12894 4.49167 DUDX -13791.2 -1.23596 16535 LINE MINIMIZER REDUCING GRADIENT FROM 14920.2 TO 14.9202 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 1033.5883 2010.6591 3571.9174 972.6577 -35.7519 2987.9175 0.0000 235148.6384 0.0000 245689.6264 0.0000 245689.6264 245689.6264 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000901883 DU 0 1.98859 DUDX -14920.2 -14920.2 19352.2 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 1032.8491 2008.3309 3567.3394 972.5885 -35.7607 2988.0231 0.0000 235151.3346 0.0000 245684.7048 0.0000 245684.7048 245684.7048 0.0000 LINE MINIMIZER BRACKET: DX 0.000392881 0.000509002 DU -2.93302 4.92161 DUDX -14920.2 -6.66477 19352.2 LINE MINIMIZER REDUCING GRADIENT FROM 14280.7 TO 14.2807 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 1034.8164 2012.6756 3569.7479 970.6666 -35.7416 2989.4540 0.0000 235144.3369 0.0000 245685.9557 0.0000 245685.9557 245685.9557 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000926217 DU 0 1.25092 DUDX -14280.7 -14280.7 17003.6 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 1033.0019 2009.8023 3566.5619 971.5145 -35.7525 2988.4841 0.0000 235148.0690 0.0000 245681.6812 0.0000 245681.6812 245681.6812 0.0000 LINE MINIMIZER BRACKET: DX 0.000423095 0.000503122 DU -3.02359 4.27451 DUDX -14280.7 -5.65061 17003.6 LINE MINIMIZER REDUCING GRADIENT FROM 16072.6 TO 16.0726 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 1035.1468 2012.0035 3570.1461 975.0686 -35.7237 2987.5778 0.0000 235138.5730 0.0000 245682.7921 0.0000 245682.7921 245682.7921 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000812291 DU 0 1.11088 DUDX -16072.6 -16072.6 18834.3 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 1033.3318 2010.3140 3566.3097 972.9517 -35.7399 2987.8774 0.0000 235143.6264 0.0000 245678.6712 0.0000 245678.6712 245678.6712 0.0000 LINE MINIMIZER BRACKET: DX 0.000374297 0.000437994 DU -3.01001 4.12089 DUDX -16072.6 -8.15559 18834.3 LINE MINIMIZER REDUCING GRADIENT FROM 15881.5 TO 15.8815 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 1037.6301 2013.0447 3571.7643 971.5619 -35.7104 2988.1665 0.0000 235132.7085 0.0000 245679.1654 0.0000 245679.1654 245679.1654 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000813356 DU 0 0.494237 DUDX -15881.5 -15881.5 17151.4 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 1034.7524 2011.1397 3567.1664 972.0938 -35.7263 2987.8270 0.0000 235138.3024 0.0000 245675.5553 0.0000 245675.5553 245675.5553 0.0000 LINE MINIMIZER BRACKET: DX 0.000391691 0.000421665 DU -3.11595 3.61018 DUDX -15881.5 -16.1088 17151.4 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 1034.9771 2011.2827 3567.4545 972.0223 -35.7248 2987.8424 0.0000 235137.7376 0.0000 245675.5917 0.0000 245675.5917 245675.5917 0.0000 LINE MINIMIZER BRACKET: DX 0.000391691 4.21665e-05 DU -3.11595 0.0364601 DUDX -15881.5 -16.1088 1696.12 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 1034.7742 2011.1535 3567.1935 972.0864 -35.7262 2987.8283 0.0000 235138.2466 0.0000 245675.5564 0.0000 245675.5564 245675.5564 0.0000 LINE MINIMIZER BRACKET: DX 0.000391691 4.21665e-06 DU -3.11595 0.00111266 DUDX -15881.5 -16.1088 155.067 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 1034.7545 2011.1411 3567.1691 972.0930 -35.7263 2987.8271 0.0000 235138.2977 0.0000 245675.5562 0.0000 245675.5562 245675.5562 0.0000 LINE MINIMIZER BRACKET: DX 0.000391691 4.21665e-07 DU -3.11595 0.000924195 DUDX -15881.5 -16.1088 1.00721 LINE MINIMIZER REDUCING GRADIENT FROM 16285.6 TO 16.2856 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 1039.3305 2013.5863 3573.1951 971.2757 -35.6823 2988.9042 0.0000 235125.7776 0.0000 245676.3870 0.0000 245676.3870 245676.3870 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000787423 DU 0 0.830803 DUDX -16285.6 -16285.6 18453.2 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 1036.2454 2011.8008 3568.1832 971.5217 -35.7064 2988.1436 0.0000 235132.3516 0.0000 245672.5399 0.0000 245672.5399 245672.5399 0.0000 LINE MINIMIZER BRACKET: DX 0.000369756 0.000417667 DU -3.01632 3.84713 DUDX -16285.6 -15.5687 18453.2 LINE MINIMIZER REDUCING GRADIENT FROM 15487.5 TO 15.4875 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 1040.3479 2015.6316 3572.3295 970.7516 -35.6594 2990.6885 0.0000 235119.1663 0.0000 245673.2560 0.0000 245673.2560 245673.2560 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000827851 DU 0 0.716175 DUDX -15487.5 -15487.5 17280.2 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 1037.5457 2013.1368 3568.3246 970.9695 -35.6850 2989.1670 0.0000 235126.0398 0.0000 245669.4983 0.0000 245669.4983 245669.4983 0.0000 LINE MINIMIZER BRACKET: DX 0.000392028 0.000435823 DU -3.04153 3.7577 DUDX -15487.5 -20.1238 17280.2 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 1037.7614 2013.3384 3568.5427 970.9289 -35.6825 2989.3007 0.0000 235125.3453 0.0000 245669.5348 0.0000 245669.5348 245669.5348 0.0000 LINE MINIMIZER BRACKET: DX 0.000392028 4.35823e-05 DU -3.04153 0.0364643 DUDX -15487.5 -20.1238 1704.49 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 1037.5666 2013.1565 3568.3446 970.9652 -35.6847 2989.1802 0.0000 235125.9703 0.0000 245669.4987 0.0000 245669.4987 245669.4987 0.0000 LINE MINIMIZER BRACKET: DX 0.000392028 4.35823e-06 DU -3.04153 0.000339171 DUDX -15487.5 -20.1238 152.288 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 1037.5478 2013.1388 3568.3266 970.9690 -35.6850 2989.1684 0.0000 235126.0326 0.0000 245669.4983 0.0000 245669.4983 245669.4983 0.0000 LINE MINIMIZER BRACKET: DX 4.47712e-07 3.91052e-06 DU -2.47003e-05 0.000363872 DUDX -20.1238 -2.41481 152.288 LINE MINIMIZER REDUCING GRADIENT FROM 17513.2 TO 17.5132 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 1039.3741 2017.0171 3572.0168 970.9846 -35.6415 2992.7661 0.0000 235112.5913 0.0000 245669.1085 0.0000 245669.1085 245669.1085 0.0000 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 1046.1559 2024.5476 3588.7925 972.3557 -35.5898 2997.9384 0.0000 235099.7233 0.0000 245693.9237 0.0000 245693.9237 245693.9237 0.0000 LINE MINIMIZER BRACKET: DX 0.000735048 0.000735048 DU -0.389814 24.8152 DUDX -17513.2 16516.6 51133.5 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 1037.8811 2014.6842 3568.5928 970.8075 -35.6635 2990.8392 0.0000 235119.0326 0.0000 245666.1738 0.0000 245666.1738 245666.1738 0.0000 LINE MINIMIZER BRACKET: DX 0.000378957 0.00035609 DU -3.32451 2.9347 DUDX -17513.2 -17.9887 16516.6 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 1037.9788 2014.8790 3568.7968 970.8109 -35.6614 2991.0160 0.0000 235118.3826 0.0000 245666.2027 0.0000 245666.2027 245666.2027 0.0000 LINE MINIMIZER BRACKET: DX 0.000378957 3.5609e-05 DU -3.32451 0.0288698 DUDX -17513.2 -17.9887 1630.55 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 1037.8904 2014.7033 3568.6118 970.8077 -35.6633 2990.8567 0.0000 235118.9683 0.0000 245666.1748 0.0000 245666.1748 245666.1748 0.0000 LINE MINIMIZER BRACKET: DX 0.000378957 3.5609e-06 DU -3.32451 0.00102959 DUDX -17513.2 -17.9887 146.858 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 1037.8820 2014.6861 3568.5946 970.8075 -35.6635 2990.8410 0.0000 235119.0262 0.0000 245666.1739 0.0000 245666.1739 245666.1739 0.0000 LINE MINIMIZER BRACKET: DX 0.000378957 3.5609e-07 DU -3.32451 0.00010599 DUDX -17513.2 -17.9887 -1.50798 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 1037.8811 2014.6842 3568.5928 970.8075 -35.6635 2990.8392 0.0000 235119.0326 0.0000 245666.1738 0.0000 245666.1738 245666.1738 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 16586.2 TO 16.5862 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 1038.4415 2018.1926 3572.9606 970.0139 -35.6268 2994.8119 0.0000 235105.9083 0.0000 245664.7020 0.0000 245664.7020 245664.7020 0.0000 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 1043.8033 2025.2210 3588.6422 970.4837 -35.5812 3000.3417 0.0000 235093.3675 0.0000 245686.2782 0.0000 245686.2782 245686.2782 0.0000 LINE MINIMIZER BRACKET: DX 0.000775229 0.000775229 DU -1.47184 21.5762 DUDX -16586.2 12859.4 42946.1 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 1037.6164 2016.2329 3569.6662 970.2041 -35.6438 2992.9043 0.0000 235111.5563 0.0000 245662.5364 0.0000 245662.5364 245662.5364 0.0000 LINE MINIMIZER BRACKET: DX 0.000437481 0.000337749 DU -3.63736 2.16552 DUDX -16586.2 -22.887 12859.4 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 1037.6584 2016.3989 3569.8990 970.1743 -35.6422 2993.0824 0.0000 235110.9873 0.0000 245662.5582 0.0000 245662.5582 245662.5582 0.0000 LINE MINIMIZER BRACKET: DX 0.000437481 3.37749e-05 DU -3.63736 0.0217307 DUDX -16586.2 -22.887 1260.85 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 1037.6202 2016.2492 3569.6885 970.2011 -35.6436 2992.9220 0.0000 235111.5007 0.0000 245662.5380 0.0000 245662.5380 245662.5380 0.0000 LINE MINIMIZER BRACKET: DX 0.000437481 3.37749e-06 DU -3.63736 0.0015908 DUDX -16586.2 -22.887 105.447 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 1037.6167 2016.2345 3569.6684 970.2038 -35.6438 2992.9061 0.0000 235111.5506 0.0000 245662.5364 0.0000 245662.5364 245662.5364 0.0000 LINE MINIMIZER BRACKET: DX 3.37749e-07 3.03974e-06 DU -1.81918e-05 0.001609 DUDX -22.887 -10.0538 105.447 LINE MINIMIZER REDUCING GRADIENT FROM 18088.1 TO 18.0881 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 1037.1852 2017.7859 3576.0781 969.4351 -35.6030 2997.9588 0.0000 235098.7831 0.0000 245661.6233 0.0000 245661.6233 245661.6233 0.0000 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 1040.6474 2022.5130 3594.9092 969.8739 -35.5537 3004.4705 0.0000 235086.5541 0.0000 245683.4145 0.0000 245683.4145 245683.4145 0.0000 LINE MINIMIZER BRACKET: DX 0.000671636 0.000671636 DU -0.913148 21.7913 DUDX -18088.1 15436.7 49595 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 1036.9074 2016.6800 3571.5883 969.6383 -35.6227 2995.4703 0.0000 235104.5853 0.0000 245659.2469 0.0000 245659.2469 245659.2469 0.0000 LINE MINIMIZER BRACKET: DX 0.000363001 0.000308635 DU -3.28949 2.37634 DUDX -18088.1 -21.9259 15436.7 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 1036.8986 2016.7605 3571.9192 969.6065 -35.6208 2995.7060 0.0000 235104.0002 0.0000 245659.2702 0.0000 245659.2702 245659.2702 0.0000 LINE MINIMIZER BRACKET: DX 0.000363001 3.08635e-05 DU -3.28949 0.0232606 DUDX -18088.1 -21.9259 1519.14 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 1036.9062 2016.6878 3571.6202 969.6350 -35.6225 2995.4937 0.0000 235104.5269 0.0000 245659.2473 0.0000 245659.2473 245659.2473 0.0000 LINE MINIMIZER BRACKET: DX 0.000363001 3.08635e-06 DU -3.28949 0.000335658 DUDX -18088.1 -21.9259 132.142 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 1036.9073 2016.6808 3571.5915 969.6379 -35.6227 2995.4726 0.0000 235104.5797 0.0000 245659.2472 0.0000 245659.2472 245659.2472 0.0000 LINE MINIMIZER BRACKET: DX 0.000363001 3.08635e-07 DU -3.28949 0.000291675 DUDX -18088.1 -21.9259 -6.51945 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 1036.9074 2016.6800 3571.5883 969.6383 -35.6227 2995.4703 0.0000 235104.5853 0.0000 245659.2469 0.0000 245659.2469 245659.2469 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 18119.6 TO 18.1196 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 1035.3706 2019.3171 3573.2604 970.7257 -35.5797 3001.8168 0.0000 235091.4491 0.0000 245656.3599 0.0000 245656.3599 245656.3599 0.0000 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 1037.5511 2024.8202 3583.1172 972.7460 -35.5286 3009.4120 0.0000 235078.8065 0.0000 245670.9244 0.0000 245670.9244 245670.9244 0.0000 LINE MINIMIZER BRACKET: DX 0.00063478 0.00063478 DU -2.88704 14.5645 DUDX -18119.6 9093.55 36930.5 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 1035.4747 2018.1205 3571.7929 970.2597 -35.5949 2999.5744 0.0000 235095.7748 0.0000 245655.4021 0.0000 245655.4021 245655.4021 0.0000 LINE MINIMIZER BRACKET: DX 0.000423207 0.000211573 DU -3.8448 0.957761 DUDX -18119.6 -25.3531 9093.55 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 1035.4459 2018.2259 3571.8987 970.3016 -35.5934 2999.7927 0.0000 235095.3398 0.0000 245655.4112 0.0000 245655.4112 245655.4112 0.0000 LINE MINIMIZER BRACKET: DX 0.000423207 2.11573e-05 DU -3.8448 0.00904092 DUDX -18119.6 -25.3531 883.869 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 1035.4717 2018.1309 3571.8031 970.2638 -35.5948 2999.5962 0.0000 235095.7310 0.0000 245655.4019 0.0000 245655.4019 245655.4019 0.0000 LINE MINIMIZER BRACKET: DX 2.11573e-06 1.90416e-05 DU -0.00022891 0.00926983 DUDX -25.3531 65.5431 883.869 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 1035.4722 2018.1289 3571.8011 970.2630 -35.5948 2999.5921 0.0000 235095.7391 0.0000 245655.4018 0.0000 245655.4018 245655.4018 0.0000 LINE MINIMIZER BRACKET: DX 1.71665e-06 3.99084e-07 DU -0.000327733 9.88228e-05 DUDX -25.3531 48.3976 65.5431 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 1035.4725 2018.1281 3571.8003 970.2627 -35.5948 2999.5903 0.0000 235095.7429 0.0000 245655.4020 0.0000 245655.4020 245655.4020 0.0000 LINE MINIMIZER BRACKET: DX 1.73584e-07 3.99084e-07 DU -0.000206122 9.88228e-05 DUDX 40.9387 48.3976 65.5431 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 1035.4722 2018.1289 3571.8011 970.2630 -35.5948 2999.5921 0.0000 235095.7391 0.0000 245655.4018 0.0000 245655.4018 245655.4018 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 18119.6 TO 18.1196 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 1034.1195 2021.5358 3573.4339 971.0014 -35.5486 3006.2443 0.0000 235081.9011 0.0000 245652.6874 0.0000 245652.6874 245652.6874 0.0000 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 1036.0258 2027.3783 3583.3545 972.6460 -35.4947 3014.1275 0.0000 235068.5273 0.0000 245666.5648 0.0000 245666.5648 245666.5648 0.0000 LINE MINIMIZER BRACKET: DX 0.000600688 0.000600688 DU -2.71434 13.8773 DUDX -18119.6 9169.29 37193.9 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 1034.2145 2020.1243 3571.9638 970.6532 -35.5649 3003.8925 0.0000 235086.4863 0.0000 245651.7697 0.0000 245651.7697 245651.7697 0.0000 LINE MINIMIZER BRACKET: DX 0.000399494 0.000201194 DU -3.63204 0.917701 DUDX -18119.6 -31.4626 9169.29 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 1034.1887 2020.2532 3572.0690 970.6835 -35.5633 3004.1218 0.0000 235086.0257 0.0000 245651.7786 0.0000 245651.7786 245651.7786 0.0000 LINE MINIMIZER BRACKET: DX 0.000399494 2.01194e-05 DU -3.63204 0.00884814 DUDX -18119.6 -31.4626 885.428 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 1034.2118 2020.1371 3571.9739 970.6562 -35.5648 3003.9153 0.0000 235086.4413 0.0000 245651.7709 0.0000 245651.7709 245651.7709 0.0000 LINE MINIMIZER BRACKET: DX 0.000399494 2.01194e-06 DU -3.63204 0.00115969 DUDX -18119.6 -31.4626 60.1988 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 1034.2143 2020.1256 3571.9648 970.6535 -35.5649 3003.8948 0.0000 235086.4809 0.0000 245651.7689 0.0000 245651.7689 245651.7689 0.0000 LINE MINIMIZER BRACKET: DX 2.01194e-07 1.81074e-06 DU -0.000814781 0.00197447 DUDX -31.4626 -22.3023 60.1988 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 1034.2140 2020.1268 3571.9657 970.6538 -35.5649 3003.8968 0.0000 235086.4774 0.0000 245651.7697 0.0000 245651.7697 245651.7697 0.0000 LINE MINIMIZER BRACKET: DX 2.01194e-07 1.81074e-07 DU -0.000814781 0.000724789 DUDX -31.4626 -22.3023 -14.0457 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 1034.2143 2020.1256 3571.9648 970.6535 -35.5649 3003.8948 0.0000 235086.4809 0.0000 245651.7689 0.0000 245651.7689 245651.7689 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 17593.9 TO 17.5939 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 1033.1820 2022.5694 3575.9058 971.9234 -35.5286 3009.2577 0.0000 235071.7047 0.0000 245649.0144 0.0000 245649.0144 245649.0144 0.0000 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 1035.1296 2027.2094 3587.7646 974.0417 -35.4853 3015.8893 0.0000 235057.3628 0.0000 245661.9121 0.0000 245661.9121 245661.9121 0.0000 LINE MINIMIZER BRACKET: DX 0.000593156 0.000593156 DU -2.75457 12.8977 DUDX -17593.9 8405.44 35266.3 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 1033.1938 2021.5435 3573.7723 971.4219 -35.5411 3007.4078 0.0000 235076.4178 0.0000 245648.2161 0.0000 245648.2161 245648.2161 0.0000 LINE MINIMIZER BRACKET: DX 0.000402122 0.000191034 DU -3.55281 0.798241 DUDX -17593.9 -39.024 8405.44 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 1033.1789 2021.6358 3573.9487 971.4681 -35.5399 3007.5873 0.0000 235075.9449 0.0000 245648.2238 0.0000 245648.2238 245648.2238 0.0000 LINE MINIMIZER BRACKET: DX 0.000402122 1.91034e-05 DU -3.55281 0.00770414 DUDX -17593.9 -39.024 801.959 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 1033.1922 2021.5526 3573.7896 971.4265 -35.5409 3007.4257 0.0000 235076.3707 0.0000 245648.2164 0.0000 245648.2164 245648.2164 0.0000 LINE MINIMIZER BRACKET: DX 0.000402122 1.91034e-06 DU -3.55281 0.000263776 DUDX -17593.9 -39.024 45.0407 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 1033.1937 2021.5445 3573.7742 971.4224 -35.5410 3007.4098 0.0000 235076.4125 0.0000 245648.2160 0.0000 245648.2160 245648.2160 0.0000 LINE MINIMIZER BRACKET: DX 2.10469e-07 1.69987e-06 DU -8.03612e-05 0.000344137 DUDX -39.024 -29.7651 45.0407 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 1033.1935 2021.5453 3573.7758 971.4228 -35.5410 3007.4114 0.0000 235076.4087 0.0000 245648.2164 0.0000 245648.2164 245648.2164 0.0000 LINE MINIMIZER BRACKET: DX 2.10469e-07 1.69987e-07 DU -8.03612e-05 0.000394702 DUDX -39.024 -29.7651 -22.2838 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 1033.1937 2021.5445 3573.7742 971.4224 -35.5410 3007.4098 0.0000 235076.4125 0.0000 245648.2160 0.0000 245648.2160 245648.2160 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 19415.1 TO 19.4151 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 1033.8809 2023.7458 3577.7270 970.5175 -35.5047 3013.0045 0.0000 235061.1573 0.0000 245644.5284 0.0000 245644.5284 245644.5284 0.0000 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 1037.0962 2027.8882 3587.8955 970.2932 -35.4620 3019.9928 0.0000 235046.3336 0.0000 245654.0374 0.0000 245654.0374 245654.0374 0.0000 LINE MINIMIZER BRACKET: DX 0.0005205 0.0005205 DU -3.68769 9.50904 DUDX -19415.1 5393.58 31397.4 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 1033.5218 2023.1063 3576.3466 970.6555 -35.5131 3011.6922 0.0000 235064.4193 0.0000 245644.2286 0.0000 245644.2286 245644.2286 0.0000 LINE MINIMIZER BRACKET: DX 0.000408012 0.000112488 DU -3.98745 0.29976 DUDX -19415.1 -47.6638 5393.58 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 1033.5525 2023.1662 3576.4716 970.6402 -35.5122 3011.8206 0.0000 235064.0920 0.0000 245644.2308 0.0000 245644.2308 245644.2308 0.0000 LINE MINIMIZER BRACKET: DX 0.000408012 1.12488e-05 DU -3.98745 0.002241 DUDX -19415.1 -47.6638 494.174 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 1033.5249 2023.1123 3576.3589 970.6539 -35.5130 3011.7050 0.0000 235064.3862 0.0000 245644.2282 0.0000 245644.2282 245644.2282 0.0000 LINE MINIMIZER BRACKET: DX 1.12488e-06 1.01239e-05 DU -0.000409467 0.00265047 DUDX -47.6638 6.49693 494.174 LINE MINIMIZER REDUCING GRADIENT FROM 20010.1 TO 20.0101 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 1034.3155 2025.8579 3578.0605 971.6906 -35.4641 3017.4137 0.0000 235049.0379 0.0000 245640.9121 0.0000 245640.9121 245640.9121 0.0000 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 1037.6481 2030.5825 3586.0081 973.4746 -35.4098 3024.7982 0.0000 235034.1338 0.0000 245651.2356 0.0000 245651.2356 245651.2356 0.0000 LINE MINIMIZER BRACKET: DX 0.000495176 0.000495176 DU -3.31612 10.3235 DUDX -20010.1 6808.99 35234.3 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 1033.8809 2024.9802 3577.0422 971.3589 -35.4769 3015.8405 0.0000 235052.8659 0.0000 245640.4917 0.0000 245640.4917 245640.4917 0.0000 LINE MINIMIZER BRACKET: DX 0.000370354 0.000124822 DU -3.73651 0.420387 DUDX -20010.1 -67.8263 6808.99 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 1033.9172 2025.0623 3577.1261 971.3899 -35.4757 3015.9934 0.0000 235052.4821 0.0000 245640.4954 0.0000 245640.4954 245640.4954 0.0000 LINE MINIMIZER BRACKET: DX 0.000370354 1.24822e-05 DU -3.73651 0.00373374 DUDX -20010.1 -67.8263 615.766 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 1033.8845 2024.9884 3577.0504 971.3619 -35.4768 3015.8558 0.0000 235052.8278 0.0000 245640.4920 0.0000 245640.4920 245640.4920 0.0000 LINE MINIMIZER BRACKET: DX 0.000370354 1.24822e-06 DU -3.73651 0.000295776 DUDX -20010.1 -67.8263 0.492079 LINE MINIMIZER REDUCING GRADIENT FROM 17960 TO 17.96 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 1035.1436 2027.9049 3578.9448 972.0871 -35.4195 3021.3037 0.0000 235037.9794 0.0000 245637.9440 0.0000 245637.9440 245637.9440 0.0000 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 1039.3239 2032.8773 3587.8192 973.5967 -35.3576 3028.8864 0.0000 235023.6050 0.0000 245650.7510 0.0000 245650.7510 245650.7510 0.0000 LINE MINIMIZER BRACKET: DX 0.000552802 0.000552802 DU -2.54796 12.807 DUDX -17960 8969.77 37777.7 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 1034.4091 2026.7156 3577.5468 971.7609 -35.4389 3019.3088 0.0000 235042.8333 0.0000 245637.1356 0.0000 245637.1356 245637.1356 0.0000 LINE MINIMIZER BRACKET: DX 0.000370221 0.000182581 DU -3.35634 0.808382 DUDX -17960 -81.7805 8969.77 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 1034.4684 2026.8245 3577.6523 971.7897 -35.4370 3019.4988 0.0000 235042.3460 0.0000 245637.1428 0.0000 245637.1428 245637.1428 0.0000 LINE MINIMIZER BRACKET: DX 0.000370221 1.82581e-05 DU -3.35634 0.00712304 DUDX -17960 -81.7805 815.414 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 1034.4149 2026.7264 3577.5570 971.7637 -35.4387 3019.3277 0.0000 235042.7848 0.0000 245637.1359 0.0000 245637.1359 245637.1359 0.0000 LINE MINIMIZER BRACKET: DX 0.000370221 1.82581e-06 DU -3.35634 0.000239198 DUDX -17960 -81.7805 7.86233 LINE MINIMIZER REDUCING GRADIENT FROM 16685 TO 16.685 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 1036.1935 2028.8162 3579.6244 970.6255 -35.3879 3025.9393 0.0000 235028.9175 0.0000 245634.7285 0.0000 245634.7285 245634.7285 0.0000 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 1041.1829 2033.2280 3588.5253 970.3054 -35.3334 3035.1863 0.0000 235015.5818 0.0000 245648.6763 0.0000 245648.6763 245648.6763 0.0000 LINE MINIMIZER BRACKET: DX 0.000613035 0.000613035 DU -2.40736 13.9477 DUDX -16685 9079.42 36861.9 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 1035.2114 2027.8246 3578.1265 970.9298 -35.4060 3023.3844 0.0000 235033.6988 0.0000 245633.7694 0.0000 245633.7694 245633.7694 0.0000 LINE MINIMIZER BRACKET: DX 0.000399063 0.000213972 DU -3.36647 0.95911 DUDX -16685 -86.8971 9079.42 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 1035.2921 2027.9111 3578.2388 970.8949 -35.4042 3023.6269 0.0000 235033.2182 0.0000 245633.7777 0.0000 245633.7777 245633.7777 0.0000 LINE MINIMIZER BRACKET: DX 0.000399063 2.13972e-05 DU -3.36647 0.00832443 DUDX -16685 -86.8971 820.044 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 1035.2193 2027.8331 3578.1373 970.9263 -35.4059 3023.4085 0.0000 235033.6510 0.0000 245633.7697 0.0000 245633.7697 245633.7697 0.0000 LINE MINIMIZER BRACKET: DX 0.000399063 2.13972e-06 DU -3.36647 0.000260074 DUDX -16685 -86.8971 3.71016 LINE MINIMIZER REDUCING GRADIENT FROM 17191.9 TO 17.1919 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 1035.7390 2029.1247 3580.0644 972.1193 -35.3680 3027.5153 0.0000 235022.0544 0.0000 245631.2490 0.0000 245631.2490 245631.2490 0.0000 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 1039.0918 2032.6641 3588.2234 974.0762 -35.3281 3033.9479 0.0000 235010.9524 0.0000 245643.6277 0.0000 245643.6277 245643.6277 0.0000 LINE MINIMIZER BRACKET: DX 0.00056523 0.00056523 DU -2.52065 12.3787 DUDX -17191.9 8465.39 35657.7 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 1035.2586 2028.4553 3578.7469 971.6444 -35.3806 3025.9504 0.0000 235025.7989 0.0000 245630.4738 0.0000 245630.4738 245630.4738 0.0000 LINE MINIMIZER BRACKET: DX 0.000380126 0.000185104 DU -3.2959 0.775246 DUDX -17191.9 -69.0609 8465.39 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 1035.2930 2028.5114 3578.8485 971.6882 -35.3794 3026.0965 0.0000 235025.4223 0.0000 245630.4806 0.0000 245630.4806 245630.4806 0.0000 LINE MINIMIZER BRACKET: DX 0.000380126 1.85104e-05 DU -3.2959 0.00682391 DUDX -17191.9 -69.0609 777.839 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 1035.2619 2028.4608 3578.7567 971.6487 -35.3805 3025.9649 0.0000 235025.7616 0.0000 245630.4742 0.0000 245630.4742 245630.4742 0.0000 LINE MINIMIZER BRACKET: DX 0.000380126 1.85104e-06 DU -3.2959 0.00039144 DUDX -17191.9 -69.0609 15.5679 LINE MINIMIZER REDUCING GRADIENT FROM 16104.3 TO 16.1043 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 1036.4909 2029.2462 3581.3839 971.7228 -35.3480 3027.6431 0.0000 235016.9104 0.0000 245628.0493 0.0000 245628.0493 245628.0493 0.0000 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 1040.4180 2032.2477 3589.7751 972.4979 -35.3146 3030.9824 0.0000 235008.4926 0.0000 245639.0991 0.0000 245639.0991 245639.0991 0.0000 LINE MINIMIZER BRACKET: DX 0.000561556 0.000561556 DU -2.42486 11.0498 DUDX -16104.3 7562.19 31933.8 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 1035.8076 2028.7566 3579.9230 971.6230 -35.3584 3026.9443 0.0000 235019.6818 0.0000 245627.3779 0.0000 245627.3779 245627.3779 0.0000 LINE MINIMIZER BRACKET: DX 0.000382832 0.000178724 DU -3.09622 0.67136 DUDX -16104.3 -32.4835 7562.19 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 1035.8636 2028.7955 3580.0428 971.6298 -35.3574 3027.0070 0.0000 235019.4032 0.0000 245627.3845 0.0000 245627.3845 245627.3845 0.0000 LINE MINIMIZER BRACKET: DX 0.000382832 1.78724e-05 DU -3.09622 0.00656015 DUDX -16104.3 -32.4835 724.058 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 1035.8131 2028.7604 3579.9347 971.6237 -35.3583 3026.9505 0.0000 235019.6538 0.0000 245627.3778 0.0000 245627.3778 245627.3778 0.0000 LINE MINIMIZER BRACKET: DX 1.78724e-06 1.60852e-05 DU -0.00015766 0.00671781 DUDX -32.4835 43.1459 724.058 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 1035.8122 2028.7598 3579.9328 971.6236 -35.3584 3026.9495 0.0000 235019.6591 0.0000 245627.3785 0.0000 245627.3785 245627.3785 0.0000 LINE MINIMIZER BRACKET: DX 2.93515e-07 1.60852e-05 DU -0.00071972 0.00671781 DUDX 30.7264 43.1459 724.058 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 1035.8131 2028.7604 3579.9347 971.6237 -35.3583 3026.9505 0.0000 235019.6538 0.0000 245627.3778 0.0000 245627.3778 245627.3778 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 17117.8 TO 17.1178 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 1037.6266 2030.1366 3581.6127 970.3318 -35.3381 3026.8422 0.0000 235013.4473 0.0000 245624.6591 0.0000 245624.6591 245624.6591 0.0000 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 1041.6369 2033.6461 3588.4380 969.6271 -35.3177 3027.8490 0.0000 235007.6179 0.0000 245633.4973 0.0000 245633.4973 245633.4973 0.0000 LINE MINIMIZER BRACKET: DX 0.000494317 0.000494317 DU -2.71871 8.83822 DUDX -17117.8 6146.54 29672.2 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 1036.9343 2029.5668 3580.6705 970.6156 -35.3435 3026.7665 0.0000 235015.0477 0.0000 245624.2580 0.0000 245624.2580 245624.2580 0.0000 LINE MINIMIZER BRACKET: DX 0.000363877 0.00013044 DU -3.11976 0.401045 DUDX -17117.8 -12.1457 6146.54 LINE MINIMIZER REDUCING GRADIENT FROM 16933.5 TO 16.9335 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 1037.3457 2030.4748 3581.6051 971.7965 -35.3321 3024.3819 0.0000 235010.8445 0.0000 245621.1163 0.0000 245621.1163 245621.1163 0.0000 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 1039.6296 2033.4177 3586.6411 973.4927 -35.3208 3022.8299 0.0000 235006.9793 0.0000 245627.6695 0.0000 245627.6695 245627.6695 0.0000 LINE MINIMIZER BRACKET: DX 0.000471263 0.000471263 DU -3.14174 6.55316 DUDX -16933.5 3603.95 24230.9 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 1037.1375 2030.1687 3581.1447 971.5519 -35.3341 3024.7409 0.0000 235011.5580 0.0000 245620.9676 0.0000 245620.9676 245620.9676 0.0000 LINE MINIMIZER BRACKET: DX 0.00038858 8.26833e-05 DU -3.29039 0.148653 DUDX -16933.5 -2.46794 3603.95 LINE MINIMIZER REDUCING GRADIENT FROM 16929.8 TO 16.9298 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 1037.5372 2030.7820 3582.2008 971.4799 -35.3273 3022.5242 0.0000 235008.9700 0.0000 245618.1668 0.0000 245618.1668 245618.1668 0.0000 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 1039.7974 2033.4210 3587.3378 971.8990 -35.3205 3021.0451 0.0000 235006.6910 0.0000 245624.8708 0.0000 245624.8708 245624.8708 0.0000 LINE MINIMIZER BRACKET: DX 0.000445523 0.000445523 DU -2.80084 6.70403 DUDX -16929.8 4365.15 25754 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 1037.3032 2030.4917 3581.6527 971.4546 -35.3287 3022.9189 0.0000 235009.4752 0.0000 245617.9676 0.0000 245617.9676 245617.9676 0.0000 LINE MINIMIZER BRACKET: DX 0.000354234 9.12886e-05 DU -2.99999 0.199149 DUDX -16929.8 -2.96409 4365.15 LINE MINIMIZER REDUCING GRADIENT FROM 14853.3 TO 14.8533 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 1036.5902 2030.7747 3584.7469 971.2184 -35.3222 3019.8862 0.0000 235007.6518 0.0000 245615.5460 0.0000 245615.5460 245615.5460 0.0000 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 1037.6951 2033.0076 3592.0295 971.4805 -35.3155 3017.5818 0.0000 235006.1176 0.0000 245622.5968 0.0000 245622.5968 245622.5968 0.0000 LINE MINIMIZER BRACKET: DX 0.000481121 0.000481121 DU -2.4216 7.05072 DUDX -14853.3 4795.84 24533 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 1036.5965 2030.5262 3583.6064 971.2301 -35.3238 3020.5593 0.0000 235008.0702 0.0000 245615.2649 0.0000 245615.2649 245615.2649 0.0000 LINE MINIMIZER BRACKET: DX 0.000363746 0.000117375 DU -2.70271 0.281118 DUDX -14853.3 -3.30327 4795.84 LINE MINIMIZER REDUCING GRADIENT FROM 13739.7 TO 13.7397 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 1035.1572 2032.3129 3584.3636 971.8850 -35.3275 3018.1996 0.0000 235006.2167 0.0000 245612.8076 0.0000 245612.8076 245612.8076 0.0000 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 1035.6479 2036.0369 3588.6243 972.9665 -35.3307 3016.5452 0.0000 235004.6299 0.0000 245619.1200 0.0000 245619.1200 245619.1200 0.0000 LINE MINIMIZER BRACKET: DX 0.000497003 0.000497003 DU -2.45729 6.31235 DUDX -13739.7 3862.94 21563.3 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 1035.3081 2031.7554 3583.8982 971.7049 -35.3267 3018.6570 0.0000 235006.6014 0.0000 245612.5983 0.0000 245612.5983 245612.5983 0.0000 LINE MINIMIZER BRACKET: DX 0.000388007 0.000108996 DU -2.66659 0.209298 DUDX -13739.7 -3.42286 3862.94 LINE MINIMIZER REDUCING GRADIENT FROM 13118.9 TO 13.1189 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 1034.1968 2033.8625 3584.8047 971.2730 -35.3378 3017.5937 0.0000 235003.9792 0.0000 245610.3721 0.0000 245610.3721 245610.3721 0.0000 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 1034.7159 2037.8445 3589.6307 971.3093 -35.3483 3017.1995 0.0000 235001.6132 0.0000 245616.9649 0.0000 245616.9649 245616.9649 0.0000 LINE MINIMIZER BRACKET: DX 0.000504392 0.000504392 DU -2.22627 6.59283 DUDX -13118.9 4311.84 21851.6 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 1034.3206 2033.1678 3584.2166 971.3361 -35.3351 3017.7945 0.0000 235004.6042 0.0000 245610.1048 0.0000 245610.1048 245610.1048 0.0000 LINE MINIMIZER BRACKET: DX 0.000379767 0.000124625 DU -2.49355 0.267288 DUDX -13118.9 -2.58651 4311.84 LINE MINIMIZER REDUCING GRADIENT FROM 13021.1 TO 13.0211 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 1033.5580 2034.1166 3586.0993 971.9799 -35.3359 3016.8791 0.0000 235000.4861 0.0000 245607.7831 0.0000 245607.7831 245607.7831 0.0000 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 1034.5339 2036.8919 3591.5481 973.0392 -35.3357 3016.5988 0.0000 234996.6210 0.0000 245613.8971 0.0000 245613.8971 245613.8971 0.0000 LINE MINIMIZER BRACKET: DX 0.000500775 0.000500775 DU -2.32169 6.11397 DUDX -13021.1 3765.19 20679.4 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 1033.5789 2033.7454 3585.3679 971.7995 -35.3358 3017.0292 0.0000 235001.3870 0.0000 245607.5721 0.0000 245607.5721 245607.5721 0.0000 LINE MINIMIZER BRACKET: DX 0.000388561 0.000112215 DU -2.53267 0.210978 DUDX -13021.1 -5.00111 3765.19 LINE MINIMIZER REDUCING GRADIENT FROM 13537.1 TO 13.5371 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 1033.8544 2035.2475 3585.8616 971.8429 -35.3335 3018.1544 0.0000 234995.9287 0.0000 245605.5561 0.0000 245605.5561 245605.5561 0.0000 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 1035.8897 2038.5378 3590.4812 972.3696 -35.3301 3019.9700 0.0000 234990.7343 0.0000 245612.6523 0.0000 245612.6523 245612.6523 0.0000 LINE MINIMIZER BRACKET: DX 0.000483553 0.000483553 DU -2.01598 7.09619 DUDX -13537.1 5224.79 24156.2 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 1033.6031 2034.6504 3585.3109 971.7824 -35.3343 3017.7727 0.0000 234997.4207 0.0000 245605.2059 0.0000 245605.2059 245605.2059 0.0000 LINE MINIMIZER BRACKET: DX 0.000349079 0.000134474 DU -2.3662 0.350227 DUDX -13537.1 -7.785 5224.79 LINE MINIMIZER REDUCING GRADIENT FROM 12869.2 TO 12.8692 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 1033.6029 2035.5491 3587.0344 971.8809 -35.3354 3019.5317 0.0000 234990.5393 0.0000 245602.8030 0.0000 245602.8030 245602.8030 0.0000 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 1035.3390 2038.1402 3592.4126 972.4058 -35.3351 3022.1401 0.0000 234983.9431 0.0000 245609.0458 0.0000 245609.0458 245609.0458 0.0000 LINE MINIMIZER BRACKET: DX 0.000519999 0.000519999 DU -2.40295 6.24279 DUDX -12869.2 3656.67 20396.7 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 1033.4553 2035.2050 3586.3395 971.8225 -35.3353 3019.0716 0.0000 234992.0348 0.0000 245602.5934 0.0000 245602.5934 245602.5934 0.0000 LINE MINIMIZER BRACKET: DX 0.000405145 0.000114854 DU -2.61251 0.209568 DUDX -12869.2 -9.41827 3656.67 LINE MINIMIZER REDUCING GRADIENT FROM 14477.4 TO 14.4774 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 1033.4813 2036.0297 3587.0859 973.5854 -35.3385 3021.4279 0.0000 234983.9391 0.0000 245600.2107 0.0000 245600.2107 245600.2107 0.0000 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 1035.2933 2038.5841 3591.7271 975.7962 -35.3400 3024.8186 0.0000 234976.1612 0.0000 245607.0405 0.0000 245607.0405 245607.0405 0.0000 LINE MINIMIZER BRACKET: DX 0.000479765 0.000479765 DU -2.38265 6.82971 DUDX -14477.4 4584.53 23951.1 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 1033.3141 2035.6739 3586.5515 973.1214 -35.3379 3020.7712 0.0000 234985.8531 0.0000 245599.9474 0.0000 245599.9474 245599.9474 0.0000 LINE MINIMIZER BRACKET: DX 0.000364618 0.000115147 DU -2.64598 0.263321 DUDX -14477.4 -14.0568 4584.53 LINE MINIMIZER REDUCING GRADIENT FROM 13636.2 TO 13.6362 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 1033.6949 2036.7886 3587.3040 974.7248 -35.3396 3024.2683 0.0000 234976.4275 0.0000 245597.8686 0.0000 245597.8686 245597.8686 0.0000 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 1036.3150 2039.8107 3592.4444 976.9001 -35.3394 3028.9290 0.0000 234967.3638 0.0000 245606.4237 0.0000 245606.4237 245606.4237 0.0000 LINE MINIMIZER BRACKET: DX 0.000539551 0.000539551 DU -2.07884 8.55511 DUDX -13636.2 5962.43 25799.7 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 1033.3439 2036.2481 3586.6118 974.1773 -35.3393 3023.0869 0.0000 234979.2528 0.0000 245597.3815 0.0000 245597.3815 245597.3815 0.0000 LINE MINIMIZER BRACKET: DX 0.000375673 0.000163878 DU -2.56588 0.487042 DUDX -13636.2 -10.518 5962.43 LINE MINIMIZER REDUCING GRADIENT FROM 13389.5 TO 13.3895 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 1035.3205 2037.4095 3589.0079 974.8209 -35.3409 3025.5850 0.0000 234968.6681 0.0000 245595.4711 0.0000 245595.4711 245595.4711 0.0000 PRESSURE: 1750 0 0 0 0 0 0 0 0 0 GPRESSURE: 1750 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1750 1039.8127 2040.7490 3596.5635 976.1229 -35.3404 3029.1599 0.0000 234958.4990 0.0000 245605.5665 0.0000 245605.5665 245605.5665 0.0000 LINE MINIMIZER BRACKET: DX 0.000590571 0.000590571 DU -1.9104 10.0953 DUDX -13389.5 6920.41 27286 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 1034.3640 2036.7685 3587.6125 974.5277 -35.3406 3024.6145 0.0000 234972.2284 0.0000 245594.7750 0.0000 245594.7750 245594.7750 0.0000 LINE MINIMIZER BRACKET: DX 0.000389346 0.000201226 DU -2.60655 0.696149 DUDX -13389.5 -0.523698 6920.41 LINE MINIMIZER REDUCING GRADIENT FROM 14538.1 TO 14.5381 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 1037.8088 2037.3450 3588.9903 976.6521 -35.3390 3026.2864 0.0000 234960.5927 0.0000 245592.3363 0.0000 245592.3363 245592.3363 0.0000 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 1043.5609 2040.2976 3595.5549 979.5033 -35.3351 3028.9595 0.0000 234949.4280 0.0000 245601.9692 0.0000 245601.9692 245601.9692 0.0000 LINE MINIMIZER BRACKET: DX 0.00058407 0.00058407 DU -2.4387 9.63285 DUDX -14538.1 6167.69 26824.7 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 1036.5383 2036.9235 3588.0372 975.9427 -35.3397 3025.6837 0.0000 234964.0129 0.0000 245591.7986 0.0000 245591.7986 245591.7986 0.0000 LINE MINIMIZER BRACKET: DX 0.000409926 0.000174145 DU -2.9764 0.537706 DUDX -14538.1 5.97202 6167.69 LINE MINIMIZER REDUCING GRADIENT FROM 16531.1 TO 16.5311 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 1040.7753 2037.2576 3588.9274 978.5077 -35.3422 3027.6128 0.0000 234951.7721 0.0000 245589.5107 0.0000 245589.5107 245589.5107 0.0000 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 1047.4329 2040.3411 3595.6337 981.9019 -35.3419 3030.5923 0.0000 234940.0627 0.0000 245600.6226 0.0000 245600.6226 245600.6226 0.0000 LINE MINIMIZER BRACKET: DX 0.000544523 0.000544523 DU -2.28785 11.1119 DUDX -16531.1 8106.75 32721.4 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 1039.1105 2036.8429 3587.9924 977.5716 -35.3417 3026.8625 0.0000 234955.7452 0.0000 245588.7835 0.0000 245588.7835 245588.7835 0.0000 LINE MINIMIZER BRACKET: DX 0.000365201 0.000179322 DU -3.01513 0.727285 DUDX -16531.1 6.19499 8106.75 LINE MINIMIZER REDUCING GRADIENT FROM 15522 TO 15.522 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 1042.0787 2037.4141 3589.7120 980.8346 -35.3505 3028.7721 0.0000 234943.3638 0.0000 245586.8247 0.0000 245586.8247 245586.8247 0.0000 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 1047.6861 2040.8800 3597.9092 984.9531 -35.3565 3031.7501 0.0000 234931.5526 0.0000 245599.3746 0.0000 245599.3746 245599.3746 0.0000 LINE MINIMIZER BRACKET: DX 0.000593719 0.000593719 DU -1.95872 12.5499 DUDX -15522 8912.67 33388.8 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 1040.6891 2036.8696 3588.3341 979.5448 -35.3476 3027.9524 0.0000 234947.8179 0.0000 245585.8602 0.0000 245585.8602 245585.8602 0.0000 LINE MINIMIZER BRACKET: DX 0.000377058 0.000216661 DU -2.92325 0.964536 DUDX -15522 2.96124 8912.67 LINE MINIMIZER REDUCING GRADIENT FROM 15984.5 TO 15.9845 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 1042.6851 2037.7390 3591.3129 981.0923 -35.3471 3030.9890 0.0000 234935.2999 0.0000 245583.7710 0.0000 245583.7710 245583.7710 0.0000 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 1047.9052 2041.5393 3600.2972 983.4079 -35.3434 3035.0601 0.0000 234923.3934 0.0000 245596.2596 0.0000 245596.2596 245596.2596 0.0000 LINE MINIMIZER BRACKET: DX 0.000585718 0.000585718 DU -2.0892 12.4886 DUDX -15984.5 8854.81 33834.7 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 1041.6061 2037.0931 3589.5617 980.4526 -35.3476 3029.7893 0.0000 234939.6920 0.0000 245582.8471 0.0000 245582.8471 245582.8471 0.0000 LINE MINIMIZER BRACKET: DX 0.000376954 0.000208764 DU -3.0131 0.923894 DUDX -15984.5 -1.43928 8854.81 LINE MINIMIZER REDUCING GRADIENT FROM 15682.1 TO 15.6821 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 1043.2435 2037.5292 3592.9864 981.1123 -35.3385 3034.3931 0.0000 234927.1048 0.0000 245581.0308 0.0000 245581.0308 245581.0308 0.0000 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 1047.8674 2040.9881 3603.7543 982.6815 -35.3260 3040.1370 0.0000 234915.2295 0.0000 245595.3317 0.0000 245595.3317 245595.3317 0.0000 LINE MINIMIZER BRACKET: DX 0.000625802 0.000625802 DU -1.81631 14.3009 DUDX -15682.1 9915.6 35871.1 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 1042.2629 2037.0035 3590.7912 980.7493 -35.3424 3032.4790 0.0000 234931.8904 0.0000 245579.8338 0.0000 245579.8338 245579.8338 0.0000 LINE MINIMIZER BRACKET: DX 0.000383751 0.000242051 DU -3.01332 1.19701 DUDX -15682.1 -11.1618 9915.6 LINE MINIMIZER REDUCING GRADIENT FROM 17485.1 TO 17.4851 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 1042.4961 2035.7914 3593.1806 984.2990 -35.3245 3036.9759 0.0000 234919.8871 0.0000 245577.3056 0.0000 245577.3056 245577.3056 0.0000 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 1045.7209 2037.6513 3601.9038 988.7599 -35.3030 3042.6859 0.0000 234908.6735 0.0000 245590.0923 0.0000 245590.0923 245590.0923 0.0000 LINE MINIMIZER BRACKET: DX 0.000577025 0.000577025 DU -2.52824 12.7868 DUDX -17485.1 8790.48 35658.6 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 1042.0969 2035.8571 3591.6788 983.0131 -35.3309 3035.3421 0.0000 234923.8056 0.0000 245576.4627 0.0000 245576.4627 245576.4627 0.0000 LINE MINIMIZER BRACKET: DX 0.000384483 0.000192542 DU -3.37112 0.842878 DUDX -17485.1 -24.512 8790.48 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 1042.1221 2035.8352 3591.7972 983.1371 -35.3302 3035.4994 0.0000 234923.4093 0.0000 245576.4702 0.0000 245576.4702 245576.4702 0.0000 LINE MINIMIZER BRACKET: DX 0.000384483 1.92542e-05 DU -3.37112 0.0074862 DUDX -17485.1 -24.512 854.417 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 1042.0993 2035.8547 3591.6903 983.0254 -35.3308 3035.3577 0.0000 234923.7656 0.0000 245576.4624 0.0000 245576.4624 245576.4624 0.0000 LINE MINIMIZER BRACKET: DX 1.92542e-06 1.73288e-05 DU -0.000291252 0.00777745 DUDX -24.512 63.3559 854.417 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 1042.0989 2035.8551 3591.6886 983.0236 -35.3308 3035.3554 0.0000 234923.7720 0.0000 245576.4629 0.0000 245576.4629 245576.4629 0.0000 LINE MINIMIZER BRACKET: DX 2.84189e-07 1.73288e-05 DU -0.000505791 0.00777745 DUDX 50.3882 63.3559 854.417 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 1042.0993 2035.8547 3591.6903 983.0254 -35.3308 3035.3577 0.0000 234923.7656 0.0000 245576.4624 0.0000 245576.4624 245576.4624 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 17470.3 TO 17.4703 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 1042.3985 2035.7443 3593.1282 984.4782 -35.3123 3040.9201 0.0000 234913.5333 0.0000 245574.8902 0.0000 245574.8902 245574.8902 0.0000 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 1045.7666 2038.8261 3602.3416 986.9853 -35.2906 3047.7595 0.0000 234904.1367 0.0000 245590.5251 0.0000 245590.5251 245590.5251 0.0000 LINE MINIMIZER BRACKET: DX 0.000575233 0.000575233 DU -1.57215 15.6349 DUDX -17470.3 12096.9 42415.8 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 1041.9219 2035.4079 3591.6030 983.7582 -35.3202 3038.4992 0.0000 234917.6075 0.0000 245573.4774 0.0000 245573.4774 245573.4774 0.0000 LINE MINIMIZER BRACKET: DX 0.000340622 0.000234611 DU -2.98493 1.41278 DUDX -17470.3 -31.0451 12096.9 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 1041.9473 2035.4178 3591.6973 983.8223 -35.3195 3038.7318 0.0000 234917.1940 0.0000 245573.4910 0.0000 245573.4910 245573.4910 0.0000 LINE MINIMIZER BRACKET: DX 0.000340622 2.34611e-05 DU -2.98493 0.013573 DUDX -17470.3 -31.0451 1176.87 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 1041.9242 2035.4086 3591.6119 983.7645 -35.3202 3038.5224 0.0000 234917.5663 0.0000 245573.4777 0.0000 245573.4777 245573.4777 0.0000 LINE MINIMIZER BRACKET: DX 0.000340622 2.34611e-06 DU -2.98493 0.000291128 DUDX -17470.3 -31.0451 89.6994 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 1041.9222 2035.4079 3591.6039 983.7588 -35.3202 3038.5015 0.0000 234917.6034 0.0000 245573.4776 0.0000 245573.4776 245573.4776 0.0000 LINE MINIMIZER BRACKET: DX 0.000340622 2.34748e-07 DU -2.98493 0.000103922 DUDX -17470.3 -31.0451 -18.9648 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 1041.9219 2035.4079 3591.6030 983.7582 -35.3202 3038.4992 0.0000 234917.6075 0.0000 245573.4774 0.0000 245573.4774 245573.4774 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15470.5 TO 15.4705 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 1040.2735 2036.0273 3592.9045 987.1512 -35.3067 3042.2682 0.0000 234909.0481 0.0000 245572.3661 0.0000 245572.3661 245572.3661 0.0000 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 1042.3983 2040.0057 3602.0506 991.6496 -35.2901 3047.2333 0.0000 234901.3563 0.0000 245589.4037 0.0000 245589.4037 245589.4037 0.0000 LINE MINIMIZER BRACKET: DX 0.000650697 0.000650697 DU -1.11134 17.0376 DUDX -15470.5 12129.5 40374.3 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 1040.5473 2035.3464 3591.3679 985.5280 -35.3130 3040.4716 0.0000 234912.6941 0.0000 245570.6422 0.0000 245570.6422 245570.6422 0.0000 LINE MINIMIZER BRACKET: DX 0.000365505 0.000285191 DU -2.8352 1.72386 DUDX -15470.5 -23.9899 12129.5 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 1040.4881 2035.3857 3591.4537 985.6807 -35.3124 3040.6410 0.0000 234912.3221 0.0000 245570.6588 0.0000 245570.6588 245570.6588 0.0000 LINE MINIMIZER BRACKET: DX 0.000365505 2.85191e-05 DU -2.8352 0.0165415 DUDX -15470.5 -23.9899 1186.73 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 1040.5411 2035.3501 3591.3758 985.5431 -35.3130 3040.4884 0.0000 234912.6563 0.0000 245570.6418 0.0000 245570.6418 245570.6418 0.0000 LINE MINIMIZER BRACKET: DX 2.85191e-06 2.56672e-05 DU -0.000440998 0.0169825 DUDX -23.9899 97.0378 1186.73 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 1040.5423 2035.3493 3591.3742 985.5402 -35.3130 3040.4851 0.0000 234912.6635 0.0000 245570.6418 0.0000 245570.6418 245570.6418 0.0000 LINE MINIMIZER BRACKET: DX 2.3021e-06 5.49814e-07 DU -0.00049309 5.20922e-05 DUDX -23.9899 73.7072 97.0378 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 1040.5429 2035.3490 3591.3734 985.5386 -35.3130 3040.4834 0.0000 234912.6674 0.0000 245570.6418 0.0000 245570.6418 245570.6418 0.0000 LINE MINIMIZER BRACKET: DX 2.94689e-07 5.49814e-07 DU -4.8067e-05 5.20922e-05 DUDX 61.1996 73.7072 97.0378 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 1040.5423 2035.3493 3591.3742 985.5402 -35.3130 3040.4851 0.0000 234912.6635 0.0000 245570.6418 0.0000 245570.6418 245570.6418 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15430.6 TO 15.4306 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 1040.4471 2034.6415 3596.2710 986.1702 -35.3110 3043.1640 0.0000 234905.3884 0.0000 245570.7713 0.0000 245570.7713 245570.7713 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000647567 DU 0 0.129585 DUDX -15430.6 -15430.6 15919.4 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 1039.8976 2034.5640 3592.6669 985.7230 -35.3124 3041.6672 0.0000 234908.9631 0.0000 245568.1694 0.0000 245568.1694 245568.1694 0.0000 LINE MINIMIZER BRACKET: DX 0.000319638 0.000327929 DU -2.47235 2.60194 DUDX -15430.6 -26.7653 15919.4 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 1039.8970 2034.5314 3592.9233 985.7559 -35.3123 3041.8038 0.0000 234908.5945 0.0000 245568.1937 0.0000 245568.1937 245568.1937 0.0000 LINE MINIMIZER BRACKET: DX 0.000319638 3.27929e-05 DU -2.47235 0.0243331 DUDX -15430.6 -26.7653 1560.77 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 1039.8970 2034.5604 3592.6915 985.7262 -35.3124 3041.6807 0.0000 234908.9262 0.0000 245568.1696 0.0000 245568.1696 245568.1696 0.0000 LINE MINIMIZER BRACKET: DX 0.000319638 3.27929e-06 DU -2.47235 0.000149007 DUDX -15430.6 -26.7653 131.923 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 1039.8974 2034.5633 3592.6715 985.7236 -35.3124 3041.6697 0.0000 234908.9561 0.0000 245568.1693 0.0000 245568.1693 245568.1693 0.0000 LINE MINIMIZER BRACKET: DX 6.078e-07 2.67149e-06 DU -0.000103888 0.000252895 DUDX -26.7653 2.6419 131.923 LINE MINIMIZER REDUCING GRADIENT FROM 14957.6 TO 14.9576 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 1040.6538 2033.9762 3597.4381 987.7361 -35.3129 3042.0485 0.0000 234902.2752 0.0000 245568.8151 0.0000 245568.8151 245568.8151 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000676539 DU 0 0.64577 DUDX -14957.6 -14957.6 16882.7 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 1039.7627 2033.8918 3593.5186 986.5182 -35.3130 3041.7085 0.0000 234905.7040 0.0000 245565.7908 0.0000 245565.7908 245565.7908 0.0000 LINE MINIMIZER BRACKET: DX 0.000317978 0.000358561 DU -2.3785 3.02427 DUDX -14957.6 -5.97284 16882.7 LINE MINIMIZER REDUCING GRADIENT FROM 17228.6 TO 17.2286 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 1040.6417 2031.7197 3595.8498 988.8679 -35.3110 3041.7483 0.0000 234898.6776 0.0000 245562.1940 0.0000 245562.1940 245562.1940 0.0000 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 1043.3295 2032.0265 3604.6541 991.9627 -35.3053 3042.9541 0.0000 234892.5686 0.0000 245572.1902 0.0000 245572.1902 245572.1902 0.0000 LINE MINIMIZER BRACKET: DX 0.000597689 0.000597689 DU -3.5968 9.99622 DUDX -17228.6 5258.88 28329 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 1040.2791 2032.0059 3594.7285 988.2533 -35.3118 3041.6412 0.0000 234900.2341 0.0000 245561.8302 0.0000 245561.8302 245561.8302 0.0000 LINE MINIMIZER BRACKET: DX 0.000458323 0.000139365 DU -3.96059 0.363789 DUDX -17228.6 -23.9801 5258.88 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 1040.3110 2031.9712 3594.8248 988.3129 -35.3117 3041.6491 0.0000 234900.0757 0.0000 245561.8330 0.0000 245561.8330 245561.8330 0.0000 LINE MINIMIZER BRACKET: DX 0.000458323 1.39365e-05 DU -3.96059 0.00282302 DUDX -17228.6 -23.9801 502.929 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 1040.2823 2032.0023 3594.7380 988.2592 -35.3118 3041.6419 0.0000 234900.2183 0.0000 245561.8303 0.0000 245561.8303 245561.8303 0.0000 LINE MINIMIZER BRACKET: DX 0.000458323 1.39365e-06 DU -3.96059 5.28692e-05 DUDX -17228.6 -23.9801 28.6988 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 1040.2797 2032.0052 3594.7304 988.2544 -35.3118 3041.6413 0.0000 234900.2306 0.0000 245561.8298 0.0000 245561.8298 245561.8298 0.0000 LINE MINIMIZER BRACKET: DX 2.69883e-07 1.12377e-06 DU -0.000379105 0.000431975 DUDX -23.9801 -13.779 28.6988 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 31727.3 TO 31.7273 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 1072.2565 2053.0166 3948.1827 1027.3159 -35.2903 3042.8705 0.0000 234895.1293 0.0000 246003.4813 0.0000 246003.4813 246003.4813 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00255254 DU 0 441.652 DUDX -31727.3 -31727.3 369246 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 1039.1196 2031.6362 3593.7835 989.2499 -35.3094 3041.0190 0.0000 234899.6323 0.0000 245559.1310 0.0000 245559.1310 245559.1310 0.0000 LINE MINIMIZER BRACKET: DX 0.000255254 0.00229729 DU -2.6988 444.35 DUDX -31727.3 10520.1 369246 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 1039.3189 2031.6781 3593.2305 988.9396 -35.3100 3041.1586 0.0000 234899.7794 0.0000 245558.7952 0.0000 245558.7952 245558.7952 0.0000 LINE MINIMIZER BRACKET: DX 0.000191601 6.36535e-05 DU -3.03463 0.335822 DUDX -31727.3 19.6457 10520.1 LINE MINIMIZER REDUCING GRADIENT FROM 16612 TO 16.612 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 1115.4676 2055.0713 3733.4898 993.7424 -35.3069 3047.0856 0.0000 234889.4491 0.0000 245798.9987 0.0000 245798.9987 245798.9987 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00339612 DU 0 240.204 DUDX -16612 -16612 155699 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 1039.7359 2031.0670 3592.5753 988.1945 -35.3097 3041.1816 0.0000 234898.6797 0.0000 245556.1242 0.0000 245556.1242 245556.1242 0.0000 LINE MINIMIZER BRACKET: DX 0.000339612 0.00305651 DU -2.67095 242.874 DUDX -16612 907.974 155699 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 1039.6223 2031.0986 3592.4928 988.2568 -35.3097 3041.1736 0.0000 234898.7888 0.0000 245556.1231 0.0000 245556.1231 245556.1231 0.0000 LINE MINIMIZER BRACKET: DX 0.000305651 3.39612e-05 DU -2.67213 0.0011823 DUDX -16612 -850.294 907.974 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 1039.6749 2031.0826 3592.5283 988.2265 -35.3097 3041.1773 0.0000 234898.7365 0.0000 245556.1163 0.0000 245556.1163 245556.1163 0.0000 LINE MINIMIZER BRACKET: DX 1.63127e-05 1.76485e-05 DU -0.0067908 0.0079731 DUDX -850.294 -5.90577 907.974 LINE MINIMIZER REDUCING GRADIENT FROM 17922.8 TO 17.9228 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 1100.9731 2057.3060 3697.3318 1004.1080 -35.3081 3039.9442 0.0000 234885.1495 0.0000 245749.5046 0.0000 245749.5046 245749.5046 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00304713 DU 0 193.388 DUDX -17922.8 -17922.8 141648 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 1040.6281 2030.5936 3591.0826 988.8231 -35.3095 3040.2530 0.0000 234897.1434 0.0000 245553.2143 0.0000 245553.2143 245553.2143 0.0000 LINE MINIMIZER BRACKET: DX 0.000335508 0.00271162 DU -2.902 196.29 DUDX -17922.8 580.525 141648 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 1040.4683 2030.6053 3591.0731 988.7502 -35.3095 3040.3366 0.0000 234897.3013 0.0000 245553.2253 0.0000 245553.2253 245553.2253 0.0000 LINE MINIMIZER BRACKET: DX 3.35508e-05 0.00271162 DU -0.0110421 196.29 DUDX -1259.92 580.525 141648 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 1040.5755 2030.5964 3591.0759 988.7995 -35.3095 3040.2794 0.0000 234897.1928 0.0000 245553.2101 0.0000 245553.2101 245553.2101 0.0000 LINE MINIMIZER BRACKET: DX 2.28449e-05 1.07059e-05 DU -0.0151785 0.00413637 DUDX -1259.92 -6.51103 580.525 LINE MINIMIZER REDUCING GRADIENT FROM 18336 TO 18.336 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 1078.0625 2043.4662 3683.2822 987.6273 -35.3815 3042.1035 0.0000 234884.4803 0.0000 245683.6404 0.0000 245683.6404 245683.6404 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00267773 DU 0 130.43 DUDX -18336 -18336 115492 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 1042.1093 2029.0361 3591.5921 987.3652 -35.3194 3039.7269 0.0000 234895.3479 0.0000 245549.8580 0.0000 245549.8580 245549.8580 0.0000 LINE MINIMIZER BRACKET: DX 0.000366162 0.00231157 DU -3.35212 133.782 DUDX -18336 26.275 115492 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 1041.9044 2029.1448 3591.3677 987.4905 -35.3184 3039.7708 0.0000 234895.5315 0.0000 245549.8914 0.0000 245549.8914 245549.8914 0.0000 LINE MINIMIZER BRACKET: DX 3.66162e-05 0.00231157 DU -0.0333435 133.782 DUDX -1809.96 26.275 115492 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 1042.0883 2029.0465 3591.5679 987.3775 -35.3193 3039.7312 0.0000 234895.3666 0.0000 245549.8587 0.0000 245549.8587 245549.8587 0.0000 LINE MINIMIZER BRACKET: DX 3.66162e-06 0.00231157 DU -0.000726806 133.782 DUDX -157.348 26.275 115492 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 1042.1072 2029.0371 3591.5897 987.3664 -35.3194 3039.7273 0.0000 234895.3496 0.0000 245549.8580 0.0000 245549.8580 245549.8580 0.0000 LINE MINIMIZER BRACKET: DX 3.29546e-06 3.66162e-07 DU -0.000775364 4.85584e-05 DUDX -157.348 7.91311 26.275 LINE MINIMIZER REDUCING GRADIENT FROM 18659.2 TO 18.6592 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 1066.3057 2039.4893 3632.8909 988.3943 -35.4034 3039.1350 0.0000 234886.0922 0.0000 245616.9040 0.0000 245616.9040 245616.9040 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220274 DU 0 67.0461 DUDX -18659.2 -18659.2 79312.9 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 1043.1003 2028.1572 3591.0468 986.7002 -35.3355 3038.8118 0.0000 234893.4847 0.0000 245545.9655 0.0000 245545.9655 245545.9655 0.0000 LINE MINIMIZER BRACKET: DX 0.000418574 0.00178416 DU -3.89249 70.9386 DUDX -18659.2 53.5542 79312.9 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 1042.9246 2028.1847 3590.9230 986.7486 -35.3339 3038.8864 0.0000 234893.6691 0.0000 245546.0025 0.0000 245546.0025 245546.0025 0.0000 LINE MINIMIZER BRACKET: DX 4.18574e-05 0.00178416 DU -0.0369751 70.9386 DUDX -1815.98 53.5542 79312.9 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 1043.0820 2028.1593 3591.0327 986.7049 -35.3354 3038.8191 0.0000 234893.5032 0.0000 245545.9657 0.0000 245545.9657 245545.9657 0.0000 LINE MINIMIZER BRACKET: DX 4.18574e-06 0.00178416 DU -0.000221176 70.9386 DUDX -133.38 53.5542 79312.9 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 1043.0957 2028.1577 3591.0432 986.7014 -35.3355 3038.8136 0.0000 234893.4896 0.0000 245545.9657 0.0000 245545.9657 245545.9657 0.0000 LINE MINIMIZER BRACKET: DX 1.05346e-06 0.00178416 DU -0.000193183 70.9386 DUDX 6.50723 53.5542 79312.9 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 1043.1003 2028.1572 3591.0468 986.7002 -35.3355 3038.8118 0.0000 234893.4847 0.0000 245545.9655 0.0000 245545.9655 245545.9655 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 21643.3 TO 21.6433 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 1058.3189 2034.9141 3616.9300 984.9676 -35.3561 3039.2808 0.0000 234887.0798 0.0000 245586.1352 0.0000 245586.1352 245586.1352 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170777 DU 0 40.1697 DUDX -21643.3 -21643.3 68609.7 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 1044.0780 2027.3621 3589.9313 985.4843 -35.3407 3038.1825 0.0000 234891.8444 0.0000 245541.5420 0.0000 245541.5420 245541.5420 0.0000 LINE MINIMIZER BRACKET: DX 0.000409187 0.00129859 DU -4.42344 44.5931 DUDX -21643.3 22.5388 68609.7 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 1043.9044 2027.3731 3589.8350 985.5832 -35.3402 3038.2245 0.0000 234892.0049 0.0000 245541.5849 0.0000 245541.5849 245541.5849 0.0000 LINE MINIMIZER BRACKET: DX 4.09187e-05 0.00129859 DU -0.0428453 44.5931 DUDX -2143.04 22.5388 68609.7 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 1044.0599 2027.3625 3589.9196 985.4940 -35.3406 3038.1865 0.0000 234891.8602 0.0000 245541.5421 0.0000 245541.5421 245541.5421 0.0000 LINE MINIMIZER BRACKET: DX 4.09187e-06 0.00129859 DU -3.34549e-05 44.5931 DUDX -194.008 22.5388 68609.7 LINE MINIMIZER REDUCING GRADIENT FROM 21120.1 TO 21.1201 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 1054.7305 2034.7877 3609.1260 988.3569 -35.3279 3038.5547 0.0000 234887.9546 0.0000 245578.1824 0.0000 245578.1824 245578.1824 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164999 DU 0 36.6404 DUDX -21120.1 -21120.1 65537.5 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 1043.8842 2027.0024 3587.8409 985.4690 -35.3378 3037.6259 0.0000 234890.8089 0.0000 245537.2936 0.0000 245537.2936 245537.2936 0.0000 LINE MINIMIZER BRACKET: DX 0.000402156 0.00124784 DU -4.24853 40.8889 DUDX -21120.1 -5.99611 65537.5 LINE MINIMIZER REDUCING GRADIENT FROM 21559.5 TO 21.5595 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 1050.5010 2033.4951 3606.5183 981.6478 -35.3062 3040.7173 0.0000 234888.8305 0.0000 245566.4038 0.0000 245566.4038 245566.4038 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00149721 DU 0 29.1102 DUDX -21559.5 -21559.5 60401.2 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 1043.0497 2026.7899 3586.6721 983.8569 -35.3297 3037.8220 0.0000 234890.1930 0.0000 245533.0537 0.0000 245533.0537 245533.0537 0.0000 LINE MINIMIZER BRACKET: DX 0.000393625 0.00110359 DU -4.23984 33.3501 DUDX -21559.5 13.1147 60401.2 LINE MINIMIZER REDUCING GRADIENT FROM 21173.6 TO 21.1736 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 1042.6639 2029.6008 3610.6352 979.7867 -35.3035 3042.5331 0.0000 234889.8322 0.0000 245559.7484 0.0000 245559.7484 245559.7484 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00138459 DU 0 26.6946 DUDX -21173.6 -21173.6 59874.6 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 1041.1242 2025.9949 3586.7416 982.1395 -35.3230 3038.5187 0.0000 234890.0086 0.0000 245529.2045 0.0000 245529.2045 245529.2045 0.0000 LINE MINIMIZER BRACKET: DX 0.000362353 0.00102224 DU -3.8492 30.5438 DUDX -21173.6 -56.746 59874.6 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 1040.8143 2025.9671 3587.5531 981.7387 -35.3211 3038.7837 0.0000 234889.9684 0.0000 245529.5042 0.0000 245529.5042 245529.5042 0.0000 LINE MINIMIZER BRACKET: DX 0.000362353 0.000102224 DU -3.8492 0.299709 DUDX -21173.6 -56.746 5915.61 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 1041.0886 2025.9882 3586.8070 982.0978 -35.3228 3038.5439 0.0000 234890.0048 0.0000 245529.2075 0.0000 245529.2075 245529.2075 0.0000 LINE MINIMIZER BRACKET: DX 0.000362353 1.02224e-05 DU -3.8492 0.0029575 DUDX -21173.6 -56.746 540.196 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 1041.1206 2025.9942 3586.7480 982.1353 -35.3229 3038.5212 0.0000 234890.0079 0.0000 245529.2043 0.0000 245529.2043 245529.2043 0.0000 LINE MINIMIZER BRACKET: DX 1.02224e-06 9.20014e-06 DU -0.000208787 0.00316629 DUDX -56.746 2.94517 540.196 LINE MINIMIZER REDUCING GRADIENT FROM 23552 TO 23.552 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 1038.8499 2030.4288 3604.2618 983.3942 -35.2968 3039.9656 0.0000 234890.5716 0.0000 245552.1751 0.0000 245552.1751 245552.1751 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120077 DU 0 22.9708 DUDX -23552 -23552 60972.3 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 1038.5185 2025.7400 3586.0354 981.9476 -35.3159 3038.3603 0.0000 234890.0717 0.0000 245525.3577 0.0000 245525.3577 245525.3577 0.0000 LINE MINIMIZER BRACKET: DX 0.000331295 0.00086948 DU -3.84658 26.8174 DUDX -23552 268.137 60972.3 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 1038.7113 2025.7150 3585.9111 981.9477 -35.3166 3038.3574 0.0000 234890.0624 0.0000 245525.3882 0.0000 245525.3882 245525.3882 0.0000 LINE MINIMIZER BRACKET: DX 3.31295e-05 0.00086948 DU -0.0304937 26.8174 DUDX -2097.24 268.137 60972.3 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 1038.5395 2025.7366 3586.0193 981.9474 -35.3159 3038.3598 0.0000 234890.0712 0.0000 245525.3578 0.0000 245525.3578 245525.3578 0.0000 LINE MINIMIZER BRACKET: DX 3.73693e-06 0.00086948 DU -0.00010863 26.8174 DUDX 1.51662 268.137 60972.3 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 1038.5185 2025.7400 3586.0354 981.9476 -35.3159 3038.3603 0.0000 234890.0717 0.0000 245525.3577 0.0000 245525.3577 245525.3577 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 23588.9 TO 23.5889 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 1040.8747 2026.9718 3605.7009 978.5165 -35.2935 3042.6988 0.0000 234890.2865 0.0000 245549.7557 0.0000 245549.7557 245549.7557 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117373 DU 0 24.3979 DUDX -23588.9 -23588.9 65311.2 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 1037.3861 2024.7043 3585.4398 980.4548 -35.3101 3038.9562 0.0000 234890.0344 0.0000 245521.6653 0.0000 245521.6653 245521.6653 0.0000 LINE MINIMIZER BRACKET: DX 0.000311961 0.000861766 DU -3.69246 28.0904 DUDX -23588.9 -66.1092 65311.2 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 1037.2968 2024.5923 3586.0152 980.1167 -35.3085 3039.1917 0.0000 234890.0356 0.0000 245521.9398 0.0000 245521.9398 245521.9398 0.0000 LINE MINIMIZER BRACKET: DX 0.000311961 8.61766e-05 DU -3.69246 0.274513 DUDX -23588.9 -66.1092 6450.15 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 1037.3728 2024.6897 3585.4829 980.4195 -35.3100 3038.9783 0.0000 234890.0343 0.0000 245521.6675 0.0000 245521.6675 245521.6675 0.0000 LINE MINIMIZER BRACKET: DX 0.000311961 8.61766e-06 DU -3.69246 0.00220728 DUDX -23588.9 -66.1092 585.178 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 1037.3847 2024.7027 3585.4441 980.4512 -35.3101 3038.9584 0.0000 234890.0347 0.0000 245521.6656 0.0000 245521.6656 245521.6656 0.0000 LINE MINIMIZER BRACKET: DX 0.000311961 8.83966e-07 DU -3.69246 0.000346052 DUDX -23588.9 -66.1092 0.693718 LINE MINIMIZER REDUCING GRADIENT FROM 19952.6 TO 19.9526 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 1040.2264 2028.2401 3601.4321 986.4905 -35.2712 3039.0631 0.0000 234888.7516 0.0000 245548.9326 0.0000 245548.9326 245548.9326 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140303 DU 0 27.2669 DUDX -19952.6 -19952.6 58680.7 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 1035.9998 2024.0755 3583.9533 981.4334 -35.3005 3038.3592 0.0000 234889.6077 0.0000 245518.1285 0.0000 245518.1285 245518.1285 0.0000 LINE MINIMIZER BRACKET: DX 0.000355373 0.00104766 DU -3.53708 30.804 DUDX -19952.6 43.5947 58680.7 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 1036.0742 2024.0917 3583.9325 981.3184 -35.3015 3038.3999 0.0000 234889.6476 0.0000 245518.1629 0.0000 245518.1629 245518.1629 0.0000 LINE MINIMIZER BRACKET: DX 3.55373e-05 0.00104766 DU -0.0343592 30.804 DUDX -1953.62 43.5947 58680.7 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 1036.0066 2024.0766 3583.9496 981.4217 -35.3006 3038.3631 0.0000 234889.6123 0.0000 245518.1294 0.0000 245518.1294 245518.1294 0.0000 LINE MINIMIZER BRACKET: DX 3.55373e-06 0.00104766 DU -0.000857344 30.804 DUDX -156.103 43.5947 58680.7 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 1036.0005 2024.0756 3583.9530 981.4322 -35.3005 3038.3596 0.0000 234889.6092 0.0000 245518.1296 0.0000 245518.1296 245518.1296 0.0000 LINE MINIMIZER BRACKET: DX 3.55373e-07 0.00104766 DU -0.00111155 30.804 DUDX 23.6248 43.5947 58680.7 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 1035.9998 2024.0755 3583.9533 981.4334 -35.3005 3038.3592 0.0000 234889.6077 0.0000 245518.1285 0.0000 245518.1285 245518.1285 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 18099.1 TO 18.0991 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 1046.1452 2031.6526 3605.0006 976.9057 -35.2603 3037.1151 0.0000 234886.6108 0.0000 245548.1698 0.0000 245548.1698 245548.1698 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015488 DU 0 30.0412 DUDX -18099.1 -18099.1 56839.3 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 1036.0891 2024.3546 3583.6156 979.7778 -35.2911 3037.4231 0.0000 234888.7811 0.0000 245514.7503 0.0000 245514.7503 245514.7503 0.0000 LINE MINIMIZER BRACKET: DX 0.000373803 0.001175 DU -3.37819 33.4194 DUDX -18099.1 16.5331 56839.3 LINE MINIMIZER REDUCING GRADIENT FROM 16680.2 TO 16.6802 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 1043.3936 2028.9573 3599.5094 981.6371 -35.2483 3035.6796 0.0000 234883.2903 0.0000 245537.2189 0.0000 245537.2189 245537.2189 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00144992 DU 0 22.4686 DUDX -16680.2 -16680.2 47686.1 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 1036.1274 2024.2093 3583.0142 979.8044 -35.2801 3036.4727 0.0000 234887.2673 0.0000 245511.6152 0.0000 245511.6152 245511.6152 0.0000 LINE MINIMIZER BRACKET: DX 0.000375815 0.0010741 DU -3.13511 25.6037 DUDX -16680.2 -3.74936 47686.1 LINE MINIMIZER REDUCING GRADIENT FROM 15772.8 TO 15.7728 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 1042.3236 2028.9175 3594.8759 984.0670 -35.2396 3034.0976 0.0000 234879.9142 0.0000 245528.9561 0.0000 245528.9561 245528.9561 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135509 DU 0 17.3409 DUDX -15772.8 -15772.8 41294.2 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 1036.1609 2024.3810 3582.2689 980.5832 -35.2691 3035.3866 0.0000 234885.1582 0.0000 245508.6697 0.0000 245508.6697 245508.6697 0.0000 LINE MINIMIZER BRACKET: DX 0.000374062 0.000981031 DU -2.94554 20.2865 DUDX -15772.8 24.0698 41294.2 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 1036.1000 2024.3251 3582.2051 980.4916 -35.2702 3035.4804 0.0000 234885.3667 0.0000 245508.6987 0.0000 245508.6987 245508.6987 0.0000 LINE MINIMIZER BRACKET: DX 3.74062e-05 0.000981031 DU -0.0290137 20.2865 DUDX -1554.11 24.0698 41294.2 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 1036.1543 2024.3750 3582.2612 980.5739 -35.2692 3035.3958 0.0000 234885.1794 0.0000 245508.6703 0.0000 245508.6703 245508.6703 0.0000 LINE MINIMIZER BRACKET: DX 3.74062e-06 0.000981031 DU -0.000617573 20.2865 DUDX -133.733 24.0698 41294.2 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 1036.1603 2024.3804 3582.2681 980.5822 -35.2691 3035.3875 0.0000 234885.1612 0.0000 245508.6706 0.0000 245508.6706 245508.6706 0.0000 LINE MINIMIZER BRACKET: DX 3.74062e-07 0.000981031 DU -0.000931262 20.2865 DUDX 8.28987 24.0698 41294.2 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 1036.1609 2024.3810 3582.2689 980.5832 -35.2691 3035.3866 0.0000 234885.1582 0.0000 245508.6697 0.0000 245508.6697 245508.6697 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15145.5 TO 15.1455 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 1043.4663 2026.3297 3596.3857 979.0401 -35.2413 3038.3604 0.0000 234876.0507 0.0000 245524.3917 0.0000 245524.3917 245524.3917 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012742 DU 0 15.722 DUDX -15145.5 -15145.5 39899.7 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 1036.8820 2023.9391 3582.2314 979.7847 -35.2615 3035.8484 0.0000 234882.5794 0.0000 245506.0035 0.0000 245506.0035 245506.0035 0.0000 LINE MINIMIZER BRACKET: DX 0.000351081 0.000923118 DU -2.66623 18.3882 DUDX -15145.5 -36.8327 39899.7 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 1037.2349 2023.9467 3582.7151 979.6218 -35.2595 3036.0149 0.0000 234881.9097 0.0000 245506.1836 0.0000 245506.1836 245506.1836 0.0000 LINE MINIMIZER BRACKET: DX 0.000351081 9.23118e-05 DU -2.66623 0.180134 DUDX -15145.5 -36.8327 3945.96 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 1036.9143 2023.9376 3582.2705 979.7675 -35.2613 3035.8642 0.0000 234882.5122 0.0000 245506.0049 0.0000 245506.0049 245506.0049 0.0000 LINE MINIMIZER BRACKET: DX 0.000351081 9.23118e-06 DU -2.66623 0.00144272 DUDX -15145.5 -36.8327 361.265 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 1036.8852 2023.9389 3582.2352 979.7829 -35.2615 3035.8499 0.0000 234882.5727 0.0000 245506.0035 0.0000 245506.0035 245506.0035 0.0000 LINE MINIMIZER BRACKET: DX 0.000351081 9.23118e-07 DU -2.66623 1.62629e-05 DUDX -15145.5 -36.8327 2.97352 LINE MINIMIZER REDUCING GRADIENT FROM 16895.8 TO 16.8958 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 1042.0028 2027.8816 3590.2448 983.1910 -35.2179 3039.3535 0.0000 234871.7417 0.0000 245519.1976 0.0000 245519.1976 245519.1976 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107033 DU 0 13.1941 DUDX -16895.8 -16895.8 41135.7 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 1037.2920 2024.1933 3580.8399 980.4534 -35.2489 3036.5102 0.0000 234879.3760 0.0000 245503.4158 0.0000 245503.4158 245503.4158 0.0000 LINE MINIMIZER BRACKET: DX 0.000309415 0.000760912 DU -2.58762 15.7817 DUDX -16895.8 135.121 41135.7 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 1037.2120 2024.1355 3580.8412 980.3747 -35.2501 3036.4312 0.0000 234879.6929 0.0000 245503.4375 0.0000 245503.4375 245503.4375 0.0000 LINE MINIMIZER BRACKET: DX 3.09415e-05 0.000760912 DU -0.0216134 15.7817 DUDX -1558.83 135.121 41135.7 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 1037.2836 2024.1872 3580.8386 980.4454 -35.2490 3036.5022 0.0000 234879.4074 0.0000 245503.4154 0.0000 245503.4154 245503.4154 0.0000 LINE MINIMIZER BRACKET: DX 2.78474e-05 3.09415e-06 DU -0.0220772 0.000463797 DUDX -1558.83 -34.1804 135.121 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 1037.2844 2024.1878 3580.8387 980.4462 -35.2490 3036.5030 0.0000 234879.4048 0.0000 245503.4160 0.0000 245503.4160 245503.4160 0.0000 LINE MINIMIZER BRACKET: DX 2.78474e-05 3.09415e-07 DU -0.0220772 0.000575165 DUDX -1558.83 -34.1804 -17.2507 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 1037.2836 2024.1872 3580.8386 980.4454 -35.2490 3036.5022 0.0000 234879.4074 0.0000 245503.4154 0.0000 245503.4154 245503.4154 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15341.9 TO 15.3419 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 1044.8773 2027.2454 3589.3900 978.2509 -35.1948 3042.2468 0.0000 234866.7826 0.0000 245513.5982 0.0000 245513.5982 245513.5982 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011262 DU 0 10.1829 DUDX -15341.9 -15341.9 33447.2 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 1038.5043 2024.1972 3580.4404 979.4376 -35.2320 3037.9782 0.0000 234875.3702 0.0000 245500.6960 0.0000 245500.6960 245500.6960 0.0000 LINE MINIMIZER BRACKET: DX 0.000354296 0.000771906 DU -2.71941 12.9023 DUDX -15341.9 -8.39553 33447.2 LINE MINIMIZER REDUCING GRADIENT FROM 13738.5 TO 13.7385 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 1045.7072 2025.1121 3590.0290 980.4250 -35.1894 3043.6872 0.0000 234861.8849 0.0000 245511.6559 0.0000 245511.6559 245511.6559 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122352 DU 0 10.9599 DUDX -13738.5 -13738.5 31627.6 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 1039.4493 2023.5787 3580.2702 979.4444 -35.2191 3039.4082 0.0000 234871.2227 0.0000 245498.1544 0.0000 245498.1544 245498.1544 0.0000 LINE MINIMIZER BRACKET: DX 0.000370313 0.000853209 DU -2.5416 13.5015 DUDX -13738.5 9.00429 31627.6 LINE MINIMIZER REDUCING GRADIENT FROM 13001.7 TO 13.0017 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 1046.1449 2026.6828 3586.5544 981.6292 -35.1855 3044.8052 0.0000 234858.2722 0.0000 245508.9033 0.0000 245508.9033 245508.9033 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012852 DU 0 10.7489 DUDX -13001.7 -13001.7 29726.5 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 1040.3126 2023.6422 3579.0803 979.8021 -35.2088 3040.7752 0.0000 234867.2082 0.0000 245495.6118 0.0000 245495.6118 245495.6118 0.0000 LINE MINIMIZER BRACKET: DX 0.000391048 0.000894149 DU -2.54253 13.2914 DUDX -13001.7 -0.277437 29726.5 LINE MINIMIZER REDUCING GRADIENT FROM 14153.6 TO 14.1536 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 1045.9885 2027.3595 3587.3133 978.7317 -35.1647 3046.5479 0.0000 234855.2436 0.0000 245506.0199 0.0000 245506.0199 245506.0199 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119726 DU 0 10.408 DUDX -14153.6 -14153.6 31528.1 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 1040.9410 2023.9022 3578.4766 979.1554 -35.1951 3042.2895 0.0000 234863.4184 0.0000 245492.9880 0.0000 245492.9880 245492.9880 0.0000 LINE MINIMIZER BRACKET: DX 0.000370852 0.000826409 DU -2.62383 13.0318 DUDX -14153.6 3.23622 31528.1 LINE MINIMIZER REDUCING GRADIENT FROM 15051.7 TO 15.0517 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 1044.0302 2026.2999 3586.7128 978.7195 -35.1738 3047.8542 0.0000 234854.0723 0.0000 245502.5151 0.0000 245502.5151 245502.5151 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115791 DU 0 9.52713 DUDX -15051.7 -15051.7 31453 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 1040.8354 2023.7915 3577.9780 978.6788 -35.1881 3043.7827 0.0000 234860.2973 0.0000 245490.1756 0.0000 245490.1756 245490.1756 0.0000 LINE MINIMIZER BRACKET: DX 0.000374332 0.000783581 DU -2.81241 12.3395 DUDX -15051.7 18.2965 31453 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 1040.7986 2023.7645 3577.8914 978.7120 -35.1888 3043.6203 0.0000 234860.6044 0.0000 245490.2024 0.0000 245490.2024 245490.2024 0.0000 LINE MINIMIZER BRACKET: DX 3.74332e-05 0.000783581 DU -0.0268043 12.3395 DUDX -1487.25 18.2965 31453 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 1040.8313 2023.7884 3577.9680 978.6820 -35.1882 3043.7663 0.0000 234860.3269 0.0000 245490.1747 0.0000 245490.1747 245490.1747 0.0000 LINE MINIMIZER BRACKET: DX 3.36899e-05 3.74332e-06 DU -0.0277076 0.000903303 DUDX -1487.25 -132.242 18.2965 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 1040.8320 2023.7889 3577.9698 978.6814 -35.1882 3043.7692 0.0000 234860.3220 0.0000 245490.1752 0.0000 245490.1752 245490.1752 0.0000 LINE MINIMIZER BRACKET: DX 3.36899e-05 6.62589e-07 DU -0.0277076 0.000491897 DUDX -1487.25 -132.242 -105.595 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 1040.8313 2023.7884 3577.9680 978.6820 -35.1882 3043.7663 0.0000 234860.3269 0.0000 245490.1747 0.0000 245490.1747 245490.1747 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15702.3 TO 15.7023 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 1041.4469 2024.5142 3590.3652 978.8700 -35.1889 3047.6975 0.0000 234854.2637 0.0000 245501.9687 0.0000 245501.9687 245501.9687 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111413 DU 0 11.794 DUDX -15702.3 -15702.3 36915.7 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 1039.9528 2023.1494 3578.2159 978.3823 -35.1884 3044.6346 0.0000 234858.4127 0.0000 245487.5592 0.0000 245487.5592 245487.5592 0.0000 LINE MINIMIZER BRACKET: DX 0.000332742 0.000781386 DU -2.61546 14.4095 DUDX -15702.3 -14.5926 36915.7 LINE MINIMIZER REDUCING GRADIENT FROM 14615.9 TO 14.6159 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 1038.7382 2027.0643 3586.6370 980.5155 -35.1887 3044.0636 0.0000 234856.1898 0.0000 245498.0196 0.0000 245498.0196 245498.0196 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115359 DU 0 10.4604 DUDX -14615.9 -14615.9 32615.4 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 1038.4261 2023.5246 3577.7186 978.7238 -35.1885 3044.1418 0.0000 234857.6227 0.0000 245484.9690 0.0000 245484.9690 245484.9690 0.0000 LINE MINIMIZER BRACKET: DX 0.000355961 0.000797633 DU -2.59027 13.0506 DUDX -14615.9 46.7007 32615.4 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 1038.5326 2023.4537 3577.6430 978.6769 -35.1885 3044.1782 0.0000 234857.6970 0.0000 245484.9928 0.0000 245484.9928 245484.9928 0.0000 LINE MINIMIZER BRACKET: DX 3.55961e-05 0.000797633 DU -0.0238569 13.0506 DUDX -1415.82 46.7007 32615.4 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 1038.4363 2023.5172 3577.7098 978.7190 -35.1885 3044.1453 0.0000 234857.6299 0.0000 245484.9689 0.0000 245484.9689 245484.9689 0.0000 LINE MINIMIZER BRACKET: DX 3.20365e-05 3.55961e-06 DU -0.0239375 8.05907e-05 DUDX -1415.82 -99.5142 46.7007 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 1038.4322 2023.5202 3577.7133 978.7209 -35.1885 3044.1438 0.0000 234857.6274 0.0000 245484.9693 0.0000 245484.9693 245484.9693 0.0000 LINE MINIMIZER BRACKET: DX 3.20365e-05 1.44993e-06 DU -0.0239375 0.000436491 DUDX -1415.82 -99.5142 -39.9555 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 1038.4363 2023.5172 3577.7098 978.7190 -35.1885 3044.1453 0.0000 234857.6299 0.0000 245484.9689 0.0000 245484.9689 245484.9689 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 13656.1 TO 13.6561 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 1040.6542 2026.2509 3586.7574 977.0673 -35.1951 3040.8285 0.0000 234859.2182 0.0000 245495.5814 0.0000 245495.5814 245495.5814 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116867 DU 0 10.6125 DUDX -13656.1 -13656.1 31833.1 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 1038.1069 2023.5875 3577.2814 977.9035 -35.1907 3042.8720 0.0000 234858.0102 0.0000 245482.5709 0.0000 245482.5709 245482.5709 0.0000 LINE MINIMIZER BRACKET: DX 0.000350958 0.00081771 DU -2.39796 13.0105 DUDX -13656.1 -5.28973 31833.1 LINE MINIMIZER REDUCING GRADIENT FROM 13703.9 TO 13.7039 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 1038.8118 2023.8535 3584.6809 980.8926 -35.1998 3035.2544 0.0000 234861.8103 0.0000 245490.1036 0.0000 245490.1036 245490.1036 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108641 DU 0 7.53271 DUDX -13703.9 -13703.9 27554.7 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 1037.3231 2022.9798 3577.0947 978.6380 -35.1938 3040.0799 0.0000 234859.1782 0.0000 245480.0998 0.0000 245480.0998 245480.0998 0.0000 LINE MINIMIZER BRACKET: DX 0.000360703 0.000725703 DU -2.47111 10.0038 DUDX -13703.9 4.47787 27554.7 LINE MINIMIZER REDUCING GRADIENT FROM 13178.4 TO 13.1784 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 1037.5567 2024.4542 3582.9621 979.0400 -35.2201 3032.9856 0.0000 234864.7256 0.0000 245486.5040 0.0000 245486.5040 245486.5040 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106395 DU 0 6.40422 DUDX -13178.4 -13178.4 25246.6 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 1036.4935 2022.8382 3576.6190 978.5262 -35.2030 3037.4223 0.0000 234860.9949 0.0000 245477.6912 0.0000 245477.6912 245477.6912 0.0000 LINE MINIMIZER BRACKET: DX 0.000365179 0.000698772 DU -2.40865 8.81287 DUDX -13178.4 -10.257 25246.6 LINE MINIMIZER REDUCING GRADIENT FROM 13068 TO 13.068 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 1036.0053 2023.1323 3581.7311 978.3774 -35.2276 3030.5690 0.0000 234867.0888 0.0000 245481.6762 0.0000 245481.6762 245481.6762 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010164 DU 0 3.98507 DUDX -13068 -13068 20936.7 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 1035.5347 2022.3307 3576.4007 978.2416 -35.2127 3034.5852 0.0000 234863.2548 0.0000 245475.1349 0.0000 245475.1349 245475.1349 0.0000 LINE MINIMIZER BRACKET: DX 0.000390916 0.000625487 DU -2.55624 6.54132 DUDX -13068 -8.61363 20936.7 LINE MINIMIZER REDUCING GRADIENT FROM 14456.8 TO 14.4568 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 1036.0818 2022.4725 3579.5904 977.0405 -35.2340 3028.1882 0.0000 234869.0054 0.0000 245477.1448 0.0000 245477.1448 245477.1448 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000876918 DU 0 2.00985 DUDX -14456.8 -14456.8 19026.1 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 1035.0553 2021.8351 3575.9065 977.5357 -35.2222 3031.6341 0.0000 234865.6562 0.0000 245472.4007 0.0000 245472.4007 245472.4007 0.0000 LINE MINIMIZER BRACKET: DX 0.000378459 0.000498459 DU -2.73419 4.74404 DUDX -14456.8 4.45779 19026.1 LINE MINIMIZER REDUCING GRADIENT FROM 14269.3 TO 14.2693 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 1037.2519 2021.1273 3581.0233 976.2741 -35.2425 3025.3603 0.0000 234869.5579 0.0000 245475.3524 0.0000 245475.3524 245475.3524 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000849881 DU 0 2.95171 DUDX -14269.3 -14269.3 21265.4 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 1035.2685 2021.0567 3575.9175 976.8452 -35.2307 3028.9487 0.0000 234867.1527 0.0000 245469.9586 0.0000 245469.9586 245469.9586 0.0000 LINE MINIMIZER BRACKET: DX 0.000341758 0.000508123 DU -2.44212 5.39383 DUDX -14269.3 -16.6929 21265.4 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 1035.3770 2020.9977 3576.1538 976.7636 -35.2319 3028.5681 0.0000 234867.3832 0.0000 245470.0114 0.0000 245470.0114 245470.0114 0.0000 LINE MINIMIZER BRACKET: DX 0.000341758 5.08123e-05 DU -2.44212 0.0528386 DUDX -14269.3 -16.6929 2106.82 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 1035.2784 2021.0502 3575.9384 976.8368 -35.2308 3028.9105 0.0000 234867.1754 0.0000 245469.9588 0.0000 245469.9588 245469.9588 0.0000 LINE MINIMIZER BRACKET: DX 0.000341758 5.08123e-06 DU -2.44212 0.000223038 DUDX -14269.3 -16.6929 195.609 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 1035.2698 2021.0558 3575.9203 976.8440 -35.2307 3028.9435 0.0000 234867.1555 0.0000 245469.9583 0.0000 245469.9583 245469.9583 0.0000 LINE MINIMIZER BRACKET: DX 6.99987e-07 4.38125e-06 DU -0.000342264 0.000565302 DUDX -16.6929 12.5526 195.609 LINE MINIMIZER REDUCING GRADIENT FROM 14487.3 TO 14.4873 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 1037.6220 2021.7970 3577.2887 978.7577 -35.2526 3023.0464 0.0000 234869.0310 0.0000 245472.2902 0.0000 245472.2902 245472.2902 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000804796 DU 0 2.33196 DUDX -14487.3 -14487.3 20215.9 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 1035.6072 2020.9061 3574.6046 977.4582 -35.2402 3026.3295 0.0000 234867.8689 0.0000 245467.5344 0.0000 245467.5344 245467.5344 0.0000 LINE MINIMIZER BRACKET: DX 0.000335329 0.000469467 DU -2.42383 4.75579 DUDX -14487.3 22.8023 20215.9 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 1035.5322 2020.8917 3574.6143 977.3850 -35.2392 3026.5809 0.0000 234867.7929 0.0000 245467.5577 0.0000 245467.5577 245467.5577 0.0000 LINE MINIMIZER BRACKET: DX 3.35329e-05 0.000469467 DU -0.0232492 4.75579 DUDX -1425.09 22.8023 20215.9 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 1035.5993 2020.9044 3574.6044 977.4507 -35.2401 3026.3546 0.0000 234867.8619 0.0000 245467.5352 0.0000 245467.5352 245467.5352 0.0000 LINE MINIMIZER BRACKET: DX 3.35329e-06 0.000469467 DU -0.000784276 4.75579 DUDX -121.956 22.8023 20215.9 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 1035.6064 2020.9060 3574.6046 977.4574 -35.2401 3026.3320 0.0000 234867.8686 0.0000 245467.5349 0.0000 245467.5349 245467.5349 0.0000 LINE MINIMIZER BRACKET: DX 3.35329e-07 0.000469467 DU -0.000426036 4.75579 DUDX 8.32839 22.8023 20215.9 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 1035.6072 2020.9061 3574.6046 977.4582 -35.2402 3026.3295 0.0000 234867.8689 0.0000 245467.5344 0.0000 245467.5344 245467.5344 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 14195.2 TO 14.1952 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 1039.3288 2022.6039 3576.3654 975.0321 -35.2728 3021.9144 0.0000 234867.6720 0.0000 245467.6440 0.0000 245467.6440 245467.6440 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000792459 DU 0 0.109548 DUDX -14195.2 -14195.2 14501.8 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 1036.8805 2021.3180 3573.9790 976.1056 -35.2567 3024.0137 0.0000 234867.7071 0.0000 245464.7472 0.0000 245464.7472 245464.7472 0.0000 LINE MINIMIZER BRACKET: DX 0.000392408 0.000400051 DU -2.78729 2.89683 DUDX -14195.2 -7.92702 14501.8 LINE MINIMIZER REDUCING GRADIENT FROM 15378.3 TO 15.3783 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 1038.7378 2022.9107 3577.5986 976.9738 -35.2819 3018.0200 0.0000 234865.2674 0.0000 245464.2262 0.0000 245464.2262 245464.2262 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 1044.6103 2027.7848 3592.2076 978.9915 -35.3042 3013.0099 0.0000 234863.3370 0.0000 245484.6370 0.0000 245484.6370 245484.6370 0.0000 LINE MINIMIZER BRACKET: DX 0.000712635 0.000712635 DU -0.520913 20.4107 DUDX -15378.3 13930.2 43387.7 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 1037.3576 2021.7455 3574.5088 976.4181 -35.2703 3020.7463 0.0000 234866.3631 0.0000 245461.8691 0.0000 245461.8691 245461.8691 0.0000 LINE MINIMIZER BRACKET: DX 0.000374082 0.000338552 DU -2.87805 2.35714 DUDX -15378.3 -5.58423 13930.2 LINE MINIMIZER REDUCING GRADIENT FROM 14297.3 TO 14.2973 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 1039.9327 2024.6814 3574.8872 974.9799 -35.2966 3019.1459 0.0000 234863.0008 0.0000 245461.3312 0.0000 245461.3312 245461.3312 0.0000 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 1046.4874 2030.7765 3585.8982 974.6366 -35.3203 3018.4895 0.0000 234860.1511 0.0000 245481.1189 0.0000 245481.1189 245481.1189 0.0000 LINE MINIMIZER BRACKET: DX 0.000746863 0.000746863 DU -0.537909 19.7877 DUDX -14297.3 12868.7 40146.3 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 1038.2197 2022.8978 3573.3818 975.5243 -35.2845 3019.7879 0.0000 234864.5299 0.0000 245459.0569 0.0000 245459.0569 245459.0569 0.0000 LINE MINIMIZER BRACKET: DX 0.000393223 0.000353639 DU -2.81222 2.27431 DUDX -14297.3 -1.36085 12868.7 LINE MINIMIZER REDUCING GRADIENT FROM 15046 TO 15.046 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 1039.5565 2024.0919 3576.5503 975.5345 -35.3086 3018.2155 0.0000 234860.4414 0.0000 245459.0815 0.0000 245459.0815 245459.0815 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000695625 DU 0 0.0246118 DUDX -15046 -15046 15169 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 1038.3952 2023.1198 3573.5262 975.3839 -35.2969 3018.8870 0.0000 234862.4264 0.0000 245456.4416 0.0000 245456.4416 245456.4416 0.0000 LINE MINIMIZER BRACKET: DX 0.000346997 0.000348629 DU -2.61529 2.6399 DUDX -15046 -13.6339 15169 LINE MINIMIZER REDUCING GRADIENT FROM 14180.7 TO 14.1807 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 1037.4506 2025.2142 3576.1658 977.5820 -35.3221 3018.1055 0.0000 234858.2129 0.0000 245457.4089 0.0000 245457.4089 245457.4089 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000726827 DU 0 0.967297 DUDX -14180.7 -14180.7 16778.7 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 1037.4588 2023.6994 3573.1403 976.2403 -35.3088 3018.4237 0.0000 234860.4375 0.0000 245454.0913 0.0000 245454.0913 245454.0913 0.0000 LINE MINIMIZER BRACKET: DX 0.000332233 0.000394593 DU -2.35028 3.31757 DUDX -14180.7 18.442 16778.7 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 1037.5142 2023.6129 3573.0576 976.1434 -35.3076 3018.4621 0.0000 234860.6323 0.0000 245454.1148 0.0000 245454.1148 245454.1148 0.0000 LINE MINIMIZER BRACKET: DX 3.32233e-05 0.000394593 DU -0.0234794 3.31757 DUDX -1398.02 18.442 16778.7 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 1037.4640 2023.6905 3573.1308 976.2305 -35.3087 3018.4275 0.0000 234860.4574 0.0000 245454.0920 0.0000 245454.0920 245454.0920 0.0000 LINE MINIMIZER BRACKET: DX 3.32233e-06 0.000394593 DU -0.000688945 3.31757 DUDX -123.168 18.442 16778.7 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 1037.4593 2023.6985 3573.1393 976.2393 -35.3088 3018.4241 0.0000 234860.4395 0.0000 245454.0913 0.0000 245454.0913 245454.0913 0.0000 LINE MINIMIZER BRACKET: DX 3.32233e-07 0.000394593 DU -1.26172e-05 3.31757 DUDX 4.28049 18.442 16778.7 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 1037.4588 2023.6994 3573.1403 976.2403 -35.3088 3018.4237 0.0000 234860.4375 0.0000 245454.0913 0.0000 245454.0913 245454.0913 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 14346.9 TO 14.3469 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 1037.4016 2026.0088 3574.3552 975.0287 -35.3381 3021.1270 0.0000 234856.0133 0.0000 245454.5964 0.0000 245454.5964 245454.5964 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00070812 DU 0 0.505132 DUDX -14346.9 -14346.9 15841.1 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 1036.8966 2024.4211 3572.2840 975.5215 -35.3231 3019.5994 0.0000 234858.2668 0.0000 245451.6662 0.0000 245451.6662 245451.6662 0.0000 LINE MINIMIZER BRACKET: DX 0.00033729 0.00037083 DU -2.42509 2.93022 DUDX -14346.9 -17.6431 15841.1 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 1036.8942 2024.5424 3572.3486 975.4582 -35.3247 3019.7410 0.0000 234858.0356 0.0000 245451.6954 0.0000 245451.6954 245451.6954 0.0000 LINE MINIMIZER BRACKET: DX 0.00033729 3.7083e-05 DU -2.42509 0.0291364 DUDX -14346.9 -17.6431 1563.06 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 1036.8958 2024.4328 3572.2890 975.5150 -35.3233 3019.6135 0.0000 234858.2432 0.0000 245451.6661 0.0000 245451.6661 245451.6661 0.0000 LINE MINIMIZER BRACKET: DX 3.7083e-06 3.33747e-05 DU -0.000123645 0.0292601 DUDX -17.6431 140.378 1563.06 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 1036.8961 2024.4281 3572.2870 975.5176 -35.3232 3019.6078 0.0000 234858.2532 0.0000 245451.6665 0.0000 245451.6665 245451.6665 0.0000 LINE MINIMIZER BRACKET: DX 1.49828e-06 3.33747e-05 DU -0.000428871 0.0292601 DUDX 76.5291 140.378 1563.06 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 1036.8958 2024.4328 3572.2890 975.5150 -35.3233 3019.6135 0.0000 234858.2432 0.0000 245451.6661 0.0000 245451.6661 245451.6661 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 12920.4 TO 12.9204 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 1034.6574 2025.3971 3574.4713 979.0703 -35.3378 3020.4575 0.0000 234852.5461 0.0000 245451.2619 0.0000 245451.2619 245451.2619 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 1036.2509 2029.2920 3586.5925 983.7134 -35.3498 3022.1962 0.0000 234847.3546 0.0000 245470.0498 0.0000 245470.0498 245470.0498 0.0000 LINE MINIMIZER BRACKET: DX 0.000771311 0.000771311 DU -0.404148 18.7879 DUDX -12920.4 11888.7 36867.2 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 1035.2532 2024.5702 3572.1854 977.2321 -35.3312 3019.9462 0.0000 234855.2129 0.0000 245449.0687 0.0000 245449.0687 245449.0687 0.0000 LINE MINIMIZER BRACKET: DX 0.000401935 0.000369376 DU -2.59742 2.19328 DUDX -12920.4 -6.49325 11888.7 LINE MINIMIZER REDUCING GRADIENT FROM 13779.3 TO 13.7793 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 1035.2041 2026.8263 3574.0089 975.5872 -35.3398 3023.0674 0.0000 234848.6033 0.0000 245447.9574 0.0000 245447.9574 245447.9574 0.0000 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 1038.8336 2031.8111 3584.7463 975.0291 -35.3460 3027.1121 0.0000 234842.5006 0.0000 245464.6867 0.0000 245464.6867 245464.6867 0.0000 LINE MINIMIZER BRACKET: DX 0.000723762 0.000723762 DU -1.11123 16.7292 DUDX -13779.3 10744.7 35538.7 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 1034.7763 2025.5042 3572.1148 976.1731 -35.3363 3021.5937 0.0000 234851.4331 0.0000 245446.2589 0.0000 245446.2589 245446.2589 0.0000 LINE MINIMIZER BRACKET: DX 0.000407126 0.000316636 DU -2.80974 1.69851 DUDX -13779.3 -9.71397 10744.7 LINE MINIMIZER REDUCING GRADIENT FROM 14291.1 TO 14.2911 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 1035.4826 2026.6314 3576.1632 975.7672 -35.3441 3023.8553 0.0000 234843.2818 0.0000 245445.8375 0.0000 245445.8375 245445.8375 0.0000 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 1039.6558 2030.3399 3590.7540 976.3917 -35.3493 3027.0671 0.0000 234835.6410 0.0000 245464.5003 0.0000 245464.5003 245464.5003 0.0000 LINE MINIMIZER BRACKET: DX 0.000691233 0.000691233 DU -0.421484 18.6628 DUDX -14291.1 13126.7 40954.5 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 1034.7163 2025.7716 3572.9176 975.8326 -35.3407 3022.6632 0.0000 234847.1136 0.0000 245443.6743 0.0000 245443.6743 245443.6743 0.0000 LINE MINIMIZER BRACKET: DX 0.000360958 0.000330275 DU -2.58462 2.16313 DUDX -14291.1 -16.3748 13126.7 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 1034.7576 2025.8311 3573.1340 975.8155 -35.3410 3022.7731 0.0000 234846.7256 0.0000 245443.6959 0.0000 245443.6959 245443.6959 0.0000 LINE MINIMIZER BRACKET: DX 0.000360958 3.30275e-05 DU -2.58462 0.0215824 DUDX -14291.1 -16.3748 1294.13 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 1034.7201 2025.7773 3572.9382 975.8308 -35.3407 3022.6741 0.0000 234847.0756 0.0000 245443.6754 0.0000 245443.6754 245443.6754 0.0000 LINE MINIMIZER BRACKET: DX 0.000360958 3.30275e-06 DU -2.58462 0.00105342 DUDX -14291.1 -16.3748 114.64 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 1034.7167 2025.7722 3572.9196 975.8324 -35.3407 3022.6643 0.0000 234847.1098 0.0000 245443.6744 0.0000 245443.6744 245443.6744 0.0000 LINE MINIMIZER BRACKET: DX 0.000360958 3.30275e-07 DU -2.58462 0.000128051 DUDX -14291.1 -16.3748 -3.27158 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 1034.7163 2025.7716 3572.9176 975.8326 -35.3407 3022.6632 0.0000 234847.1136 0.0000 245443.6743 0.0000 245443.6743 245443.6743 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15519.7 TO 15.5197 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 1035.7118 2026.5760 3575.5279 978.0618 -35.3495 3024.4358 0.0000 234838.1604 0.0000 245443.1243 0.0000 245443.1243 245443.1243 0.0000 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 1040.1303 2029.9470 3587.9385 981.2487 -35.3561 3027.1327 0.0000 234829.7061 0.0000 245460.7472 0.0000 245460.7472 245460.7472 0.0000 LINE MINIMIZER BRACKET: DX 0.000620183 0.000620183 DU -0.550035 17.6229 DUDX -15519.7 13747.8 43120.4 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 1034.8215 2025.8800 3573.0701 976.8950 -35.3456 3023.4963 0.0000 234842.3053 0.0000 245441.1226 0.0000 245441.1226 245441.1226 0.0000 LINE MINIMIZER BRACKET: DX 0.000328883 0.000291299 DU -2.55173 2.0017 DUDX -15519.7 -1.14149 13747.8 LINE MINIMIZER REDUCING GRADIENT FROM 14431.8 TO 14.4318 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 1037.3122 2026.0709 3576.3922 976.4398 -35.3463 3026.5596 0.0000 234833.1277 0.0000 245440.5560 0.0000 245440.5560 245440.5560 0.0000 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 1043.0915 2028.7410 3589.3094 976.9281 -35.3448 3030.5833 0.0000 234824.4413 0.0000 245457.7497 0.0000 245457.7497 245457.7497 0.0000 LINE MINIMIZER BRACKET: DX 0.00064557 0.00064557 DU -0.566576 17.1937 DUDX -14431.8 12769.9 40615 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 1035.7410 2025.6735 3573.6523 976.5354 -35.3462 3025.0165 0.0000 234837.3627 0.0000 245438.6351 0.0000 245438.6351 245438.6351 0.0000 LINE MINIMIZER BRACKET: DX 0.000343542 0.000302028 DU -2.48749 1.92092 DUDX -14431.8 -25.9366 12769.9 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 1035.8659 2025.6889 3573.8322 976.5165 -35.3463 3025.1618 0.0000 234836.9341 0.0000 245438.6531 0.0000 245438.6531 245438.6531 0.0000 LINE MINIMIZER BRACKET: DX 0.000343542 3.02028e-05 DU -2.48749 0.0180456 DUDX -14431.8 -25.9366 1247.15 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 1035.7532 2025.6748 3573.6694 976.5334 -35.3463 3025.0309 0.0000 234837.3199 0.0000 245438.6353 0.0000 245438.6353 245438.6353 0.0000 LINE MINIMIZER BRACKET: DX 0.000343542 3.02028e-06 DU -2.48749 0.000179157 DUDX -14431.8 -25.9366 101.319 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 1035.7428 2025.6737 3573.6549 976.5351 -35.3462 3025.0187 0.0000 234837.3564 0.0000 245438.6353 0.0000 245438.6353 245438.6353 0.0000 LINE MINIMIZER BRACKET: DX 0.000343542 4.59423e-07 DU -2.48749 0.000184273 DUDX -14431.8 -25.9366 -6.5811 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 1035.7410 2025.6735 3573.6523 976.5354 -35.3462 3025.0165 0.0000 234837.3627 0.0000 245438.6351 0.0000 245438.6351 245438.6351 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 14096.3 TO 14.0963 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 1036.5850 2026.8336 3575.5702 979.3421 -35.3325 3026.3457 0.0000 234828.4253 0.0000 245437.7693 0.0000 245437.7693 245437.7693 0.0000 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 1040.7167 2030.5349 3585.8490 983.0679 -35.3167 3028.6538 0.0000 234819.9662 0.0000 245453.4718 0.0000 245453.4718 245453.4718 0.0000 LINE MINIMIZER BRACKET: DX 0.000643957 0.000643957 DU -0.865755 15.7024 DUDX -14096.3 11459.7 37390.3 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 1035.8043 2026.0012 3573.6758 977.9723 -35.3389 3025.6404 0.0000 234832.3664 0.0000 245436.1215 0.0000 245436.1215 245436.1215 0.0000 LINE MINIMIZER BRACKET: DX 0.000355786 0.000288171 DU -2.51364 1.64788 DUDX -14096.3 -15.1817 11459.7 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 1035.8529 2026.0616 3573.7898 978.1010 -35.3383 3025.7026 0.0000 234831.9678 0.0000 245436.1373 0.0000 245436.1373 245436.1373 0.0000 LINE MINIMIZER BRACKET: DX 0.000355786 2.88171e-05 DU -2.51364 0.0158414 DUDX -14096.3 -15.1817 1129.48 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 1035.8088 2026.0070 3573.6865 977.9851 -35.3389 3025.6465 0.0000 234832.3269 0.0000 245436.1220 0.0000 245436.1220 245436.1220 0.0000 LINE MINIMIZER BRACKET: DX 0.000355786 2.88171e-06 DU -2.51364 0.000497292 DUDX -14096.3 -15.1817 99.2586 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 1035.8047 2026.0018 3573.6769 977.9736 -35.3389 3025.6410 0.0000 234832.3619 0.0000 245436.1210 0.0000 245436.1210 245436.1210 0.0000 LINE MINIMIZER BRACKET: DX 2.88171e-07 2.59354e-06 DU -0.000493498 0.000990789 DUDX -15.1817 -3.73905 99.2586 LINE MINIMIZER REDUCING GRADIENT FROM 12997.3 TO 12.9973 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 1037.2218 2027.9232 3574.6642 978.2457 -35.3323 3028.7140 0.0000 234824.4623 0.0000 245435.8989 0.0000 245435.8989 245435.8989 0.0000 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 1041.9653 2032.3643 3584.8129 979.4436 -35.3237 3032.8242 0.0000 234817.0345 0.0000 245453.1211 0.0000 245453.1211 245453.1211 0.0000 LINE MINIMIZER BRACKET: DX 0.000681593 0.000681593 DU -0.222051 17.2222 DUDX -12997.3 12401.9 38219 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 1036.1189 2026.6731 3573.0386 977.9974 -35.3358 3027.0993 0.0000 234828.2534 0.0000 245433.8449 0.0000 245433.8449 245433.8449 0.0000 LINE MINIMIZER BRACKET: DX 0.00034952 0.000332074 DU -2.27607 2.05402 DUDX -12997.3 -14.8676 12401.9 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 1036.1939 2026.7712 3573.1033 978.0123 -35.3355 3027.2504 0.0000 234827.8697 0.0000 245433.8653 0.0000 245433.8653 245433.8653 0.0000 LINE MINIMIZER BRACKET: DX 0.00034952 3.32074e-05 DU -2.27607 0.0203999 DUDX -12997.3 -14.8676 1222.91 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 1036.1261 2026.6826 3573.0441 977.9988 -35.3358 3027.1143 0.0000 234828.2151 0.0000 245433.8452 0.0000 245433.8452 245433.8452 0.0000 LINE MINIMIZER BRACKET: DX 0.00034952 3.32074e-06 DU -2.27607 0.000352054 DUDX -12997.3 -14.8676 108.873 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 1036.1196 2026.6740 3573.0391 977.9975 -35.3358 3027.1008 0.0000 234828.2495 0.0000 245433.8449 0.0000 245433.8449 245433.8449 0.0000 LINE MINIMIZER BRACKET: DX 3.32074e-07 2.98866e-06 DU -3.51827e-05 0.000387237 DUDX -14.8676 -2.49437 108.873 LINE MINIMIZER REDUCING GRADIENT FROM 12523.4 TO 12.5234 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 1037.0936 2026.7403 3575.0056 979.1270 -35.3381 3029.7946 0.0000 234820.9852 0.0000 245433.4082 0.0000 245433.4082 245433.4082 0.0000 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 1041.4562 2029.3560 3585.3482 981.0938 -35.3383 3033.5795 0.0000 234814.1936 0.0000 245449.6890 0.0000 245449.6890 245449.6890 0.0000 LINE MINIMIZER BRACKET: DX 0.000696161 0.000696161 DU -0.436641 16.2807 DUDX -12523.4 11319 35529.1 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 1036.2120 2026.3920 3573.0276 978.4873 -35.3373 3028.3955 0.0000 234824.3691 0.0000 245431.5463 0.0000 245431.5463 245431.5463 0.0000 LINE MINIMIZER BRACKET: DX 0.000366356 0.000329805 DU -2.29856 1.86192 DUDX -12523.4 -12.0647 11319 LINE MINIMIZER REDUCING GRADIENT FROM 11858.4 TO 11.8584 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 1036.7375 2024.9774 3576.7964 979.8124 -35.3414 3030.8443 0.0000 234817.7117 0.0000 245431.5383 0.0000 245431.5383 245431.5383 0.0000 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 1040.5694 2026.1574 3589.5160 982.0381 -35.3438 3034.4865 0.0000 234811.5374 0.0000 245448.9609 0.0000 245448.9609 245448.9609 0.0000 LINE MINIMIZER BRACKET: DX 0.000729089 0.000729089 DU -0.00797341 17.4226 DUDX -11858.4 11883.1 35983.2 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 1036.0631 2025.3605 3573.7930 979.0377 -35.3396 3029.4860 0.0000 234820.9780 0.0000 245429.3787 0.0000 245429.3787 245429.3787 0.0000 LINE MINIMIZER BRACKET: DX 0.000364879 0.000364209 DU -2.16758 2.1596 DUDX -11858.4 -11.0483 11883.1 LINE MINIMIZER REDUCING GRADIENT FROM 12450 TO 12.45 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 1036.8776 2024.5553 3578.9022 978.0085 -35.3351 3033.0463 0.0000 234814.0190 0.0000 245430.0736 0.0000 245430.0736 245430.0736 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000692261 DU 0 0.694878 DUDX -12450 -12450 14562.2 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 1036.0093 2024.6525 3574.9214 978.4420 -35.3377 3030.9920 0.0000 234817.6970 0.0000 245427.3765 0.0000 245427.3765 245427.3765 0.0000 LINE MINIMIZER BRACKET: DX 0.000320306 0.000371955 DU -2.00223 2.69711 DUDX -12450 -30.1096 14562.2 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 1036.0512 2024.6078 3575.1898 978.3862 -35.3375 3031.1822 0.0000 234817.3223 0.0000 245427.4019 0.0000 245427.4019 245427.4019 0.0000 LINE MINIMIZER BRACKET: DX 0.000320306 3.71955e-05 DU -2.00223 0.0253674 DUDX -12450 -30.1096 1420.58 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 1036.0131 2024.6477 3574.9469 978.4363 -35.3377 3031.0108 0.0000 234817.6591 0.0000 245427.3763 0.0000 245427.3763 245427.3763 0.0000 LINE MINIMIZER BRACKET: DX 3.71955e-06 3.34759e-05 DU -0.000226293 0.0255937 DUDX -30.1096 114.877 1420.58 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 1036.0118 2024.6493 3574.9385 978.4382 -35.3377 3031.0047 0.0000 234817.6712 0.0000 245427.3760 0.0000 245427.3760 245427.3760 0.0000 LINE MINIMIZER BRACKET: DX 2.50369e-06 1.21586e-06 DU -0.000496498 0.000270205 DUDX -30.1096 67.4818 114.877 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 1036.0115 2024.6497 3574.9363 978.4387 -35.3377 3031.0031 0.0000 234817.6748 0.0000 245427.3763 0.0000 245427.3763 245427.3763 0.0000 LINE MINIMIZER BRACKET: DX 3.17835e-07 1.21586e-06 DU -0.000325626 0.000270205 DUDX 55.094 67.4818 114.877 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 1036.0118 2024.6493 3574.9385 978.4382 -35.3377 3031.0047 0.0000 234817.6712 0.0000 245427.3760 0.0000 245427.3760 245427.3760 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 11187.5 TO 11.1875 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 1036.2591 2026.7142 3577.1671 980.5901 -35.3341 3033.3065 0.0000 234809.4229 0.0000 245428.1257 0.0000 245428.1257 245428.1257 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00076651 DU 0 0.749748 DUDX -11187.5 -11187.5 13167 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 1035.6953 2025.2565 3574.7429 979.3055 -35.3362 3031.9229 0.0000 234813.8158 0.0000 245425.4027 0.0000 245425.4027 245425.4027 0.0000 LINE MINIMIZER BRACKET: DX 0.000352441 0.000414069 DU -1.97331 2.72306 DUDX -11187.5 -7.31964 13167 LINE MINIMIZER REDUCING GRADIENT FROM 11939.2 TO 11.9392 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 1038.8142 2028.0916 3576.1627 979.2169 -35.3465 3035.1104 0.0000 234804.0235 0.0000 245426.0726 0.0000 245426.0726 245426.0726 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000726714 DU 0 0.669922 DUDX -11939.2 -11939.2 13844.1 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 1036.7012 2026.2001 3574.2186 979.1449 -35.3412 3033.2560 0.0000 234809.2051 0.0000 245423.3847 0.0000 245423.3847 245423.3847 0.0000 LINE MINIMIZER BRACKET: DX 0.000337313 0.000389402 DU -2.01796 2.68788 DUDX -11939.2 -17.549 13844.1 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 1036.8666 2026.3506 3574.2899 979.1397 -35.3418 3033.4259 0.0000 234808.6795 0.0000 245423.4104 0.0000 245423.4104 245423.4104 0.0000 LINE MINIMIZER BRACKET: DX 0.000337313 3.89402e-05 DU -2.01796 0.0256598 DUDX -11939.2 -17.549 1363.57 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 1036.7173 2026.2148 3574.2245 979.1442 -35.3413 3033.2729 0.0000 234809.1523 0.0000 245423.3847 0.0000 245423.3847 245423.3847 0.0000 LINE MINIMIZER BRACKET: DX 3.89402e-06 3.50462e-05 DU -6.74831e-07 0.0256605 DUDX -17.549 120.515 1363.57 LINE MINIMIZER REDUCING GRADIENT FROM 10791.4 TO 10.7914 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 1040.2654 2029.6051 3577.2073 979.3308 -35.3472 3036.2027 0.0000 234797.1150 0.0000 245424.3791 0.0000 245424.3791 245424.3791 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000805017 DU 0 0.994318 DUDX -10791.4 -10791.4 13284.9 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 1037.8721 2027.3379 3574.3481 979.0977 -35.3441 3034.4399 0.0000 234803.6826 0.0000 245421.4341 0.0000 245421.4341 245421.4341 0.0000 LINE MINIMIZER BRACKET: DX 0.00036117 0.000443847 DU -1.9506 2.94492 DUDX -10791.4 -6.65071 13284.9 LINE MINIMIZER REDUCING GRADIENT FROM 10288.6 TO 10.2886 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 1041.9460 2030.8499 3577.9034 979.5289 -35.3444 3038.1545 0.0000 234790.0561 0.0000 245423.0944 0.0000 245423.0944 245423.0944 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000871556 DU 0 1.66029 DUDX -10288.6 -10288.6 14124.3 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 1039.0930 2028.3843 3574.5556 979.1413 -35.3445 3035.8511 0.0000 234797.8599 0.0000 245419.5407 0.0000 245419.5407 245419.5407 0.0000 LINE MINIMIZER BRACKET: DX 0.000367697 0.000503858 DU -1.89343 3.55372 DUDX -10288.6 -6.42606 14124.3 LINE MINIMIZER REDUCING GRADIENT FROM 9955.5 TO 9.9555 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 1042.9742 2030.3965 3579.4593 981.0543 -35.3385 3040.3461 0.0000 234783.6686 0.0000 245422.5605 0.0000 245422.5605 245422.5605 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000930097 DU 0 3.01983 DUDX -9955.5 -9955.5 16504.5 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 1040.0199 2028.6865 3574.9037 979.7146 -35.3424 3037.3798 0.0000 234792.4293 0.0000 245417.7914 0.0000 245417.7914 245417.7914 0.0000 LINE MINIMIZER BRACKET: DX 0.000350681 0.000579416 DU -1.74932 4.76915 DUDX -9955.5 -17.5866 16504.5 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 1040.2356 2028.7896 3575.1356 979.8266 -35.3421 3037.6515 0.0000 234791.5404 0.0000 245417.8372 0.0000 245417.8372 245417.8372 0.0000 LINE MINIMIZER BRACKET: DX 0.000350681 5.79416e-05 DU -1.74932 0.0458359 DUDX -9955.5 -17.5866 1628.94 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: 41.9807, 0.0207971/step Wall: 42.3078, 0.020993/step, 0 hours remaining, 90.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 1040.0199 2028.6865 3574.9037 979.7146 -35.3424 3037.3798 0.0000 234792.4293 0.0000 245417.7914 0.0000 245417.7914 245417.7914 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 0.001 seconds, 90.875 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.001 seconds, 90.875 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 1040.0199 2028.6865 3574.9037 979.7146 -35.3424 3037.3798 0.0000 234792.4293 4834.8940 250252.6853 295.3422 245417.7914 250244.0918 295.3422 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 0.093 seconds, 90.875 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 2000 The last velocity output (seq=-2) takes 0.046 seconds, 90.875 MB of memory in use ==================================================== WallClock: 42.617142 CPUTime: 42.140141 Memory: 90.875000 MB [Partition 0][Node 0] End of program