Info: NAMD 2.6 for Linux-amd64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 50900 for net-linux-amd64-iccstatic Info: Built Wed Aug 30 12:54:51 CDT 2006 by jim on belfast.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-amd64 1 praia.ks.uiuc.edu anton Info: Running on 1 processors. Info: 7604 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is iteration1.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 100 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 20 Info: EXCLUDE ONETWO Info: DCD FILENAME output/iteration1.dcd Info: DCD FREQUENCY 400 Info: DCD FIRST STEP 400 Info: XST FILENAME output/iteration1.xst Info: XST FREQUENCY 400 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME output/iteration1 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME output/iteration1.restart Info: RESTART FREQUENCY 400 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 20 Info: SWITCHING OFF 30 Info: PAIRLIST DISTANCE 100 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: PATCH DIMENSION 100 Info: ENERGY OUTPUT STEPS 400 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 4000 Info: PRESSURE OUTPUT STEPS 400 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 2 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 POSITION Info: RANDOM NUMBER SEED 1217533399 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB input/cg_monomer-psfgen.pdb Info: STRUCTURE FILE input/cg_monomer-psfgen.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS input/from-aa.par Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 44 BONDS Info: 128 ANGLES Info: 1 DIHEDRAL Info: 0 IMPROPER Info: 0 CROSSTERM Info: 25 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 25 ATOMS Info: 44 BONDS Info: 128 ANGLES Info: 0 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 75 DEGREES OF FREEDOM Info: 25 HYDROGEN GROUPS Info: TOTAL MASS = 28038.8 amu Info: TOTAL CHARGE = 1 e Info: ***************************** Info: Entering startup phase 0 with 7604 kB of memory in use. Info: Entering startup phase 1 with 7604 kB of memory in use. Info: Entering startup phase 2 with 7604 kB of memory in use. Info: Entering startup phase 3 with 7604 kB of memory in use. Info: PATCH GRID IS 1 BY 1 BY 1 Info: REMOVING COM VELOCITY 0.166856 0.0178655 -0.0461922 Info: LARGEST PATCH (0) HAS 25 ATOMS Info: CREATING 11 COMPUTE OBJECTS Info: Entering startup phase 4 with 7604 kB of memory in use. Info: Entering startup phase 5 with 7604 kB of memory in use. Info: Entering startup phase 6 with 7604 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7604 kB of memory in use. Info: CREATING 11 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 897 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 2.11758e-22 AT 29.9322 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 3.32624e-16 AT 29.9322 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.50463e-36 AT 30.3305 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.37156e-16 AT 29.9322 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 5.04871e-29 AT 29.9322 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 1.99388e-16 AT 29.9322 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 5.04871e-29 AT 29.9322 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 3.94091e-16 AT 29.9322 Info: Entering startup phase 8 with 7604 kB of memory in use. Info: Finished startup with 7604 kB of memory in use. TCL: Minimizing for 1000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 0 46.2214 82.5939 0.0000 0.0000 -0.1910 -7.1891 0.0000 0.0000 0.0000 121.4353 0.0000 121.4353 121.4353 0.0000 OPENING EXTENDED SYSTEM TRAJECTORY FILE INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 0.893705 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 46.2190 82.5874 0.0000 0.0000 -0.1910 -7.1891 0.0000 0.0000 0.0000 121.4263 0.0000 121.4263 121.4263 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 46.2166 82.5809 0.0000 0.0000 -0.1909 -7.1891 0.0000 0.0000 0.0000 121.4174 0.0000 121.4174 121.4174 0.0000 PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 46.2117 82.5678 0.0000 0.0000 -0.1909 -7.1891 0.0000 0.0000 0.0000 121.3995 0.0000 121.3995 121.3995 0.0000 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 46.2020 82.5418 0.0000 0.0000 -0.1909 -7.1891 0.0000 0.0000 0.0000 121.3638 0.0000 121.3638 121.3638 0.0000 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 46.1826 82.4897 0.0000 0.0000 -0.1909 -7.1891 0.0000 0.0000 0.0000 121.2924 0.0000 121.2924 121.2924 0.0000 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 46.1439 82.3857 0.0000 0.0000 -0.1908 -7.1891 0.0000 0.0000 0.0000 121.1497 0.0000 121.1497 121.1497 0.0000 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 46.0665 82.1782 0.0000 0.0000 -0.1907 -7.1892 0.0000 0.0000 0.0000 120.8648 0.0000 120.8648 120.8648 0.0000 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 45.9122 81.7648 0.0000 0.0000 -0.1905 -7.1893 0.0000 0.0000 0.0000 120.2973 0.0000 120.2973 120.2973 0.0000 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 45.6055 80.9450 0.0000 0.0000 -0.1899 -7.1895 0.0000 0.0000 0.0000 119.1711 0.0000 119.1711 119.1711 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 10 44.9995 79.3337 0.0000 0.0000 -0.1889 -7.1899 0.0000 0.0000 0.0000 116.9543 0.0000 116.9543 116.9543 0.0000 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 43.8172 76.2232 0.0000 0.0000 -0.1869 -7.1907 0.0000 0.0000 0.0000 112.6628 0.0000 112.6628 112.6628 0.0000 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 41.5721 70.4496 0.0000 0.0000 -0.1829 -7.1923 0.0000 0.0000 0.0000 104.6464 0.0000 104.6464 104.6464 0.0000 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 37.5604 60.6797 0.0000 0.0000 -0.1748 -7.1955 0.0000 0.0000 0.0000 90.8698 0.0000 90.8698 90.8698 0.0000 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 31.4643 48.1522 0.0000 0.0000 -0.1585 -7.2020 0.0000 0.0000 0.0000 72.2559 0.0000 72.2559 72.2559 0.0000 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 27.0809 50.3683 0.0000 0.0000 -0.1252 -7.2153 0.0000 0.0000 0.0000 70.1087 0.0000 70.1087 70.1087 0.0000 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 50.3823 157.6716 0.0000 0.0000 -0.0554 -7.2435 0.0000 0.0000 0.0000 200.7550 0.0000 200.7550 200.7550 0.0000 BRACKET: 0.024576 130.646 -3101.26 2545.72 13277.9 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 27.7678 44.9348 0.0000 0.0000 -0.1404 -7.2092 0.0000 0.0000 0.0000 65.3530 0.0000 65.3530 65.3530 0.0000 BRACKET: 0.008192 6.90292 -3101.26 9.09054 2545.72 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 27.9969 44.7718 0.0000 0.0000 -0.1422 -7.2085 0.0000 0.0000 0.0000 65.4180 0.0000 65.4180 65.4180 0.0000 BRACKET: 0.00416148 4.75577 -299.414 9.09054 2545.72 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 27.7893 44.9137 0.0000 0.0000 -0.1406 -7.2091 0.0000 0.0000 0.0000 65.3533 0.0000 65.3533 65.3533 0.0000 BRACKET: 0.00375843 4.75577 -21.7347 9.09054 2545.72 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 20 27.7741 44.9285 0.0000 0.0000 -0.1405 -7.2092 0.0000 0.0000 0.0000 65.3529 0.0000 65.3529 65.3529 0.0000 BRACKET: 4.47835e-05 0.000343137 -21.7347 0.00030791 9.09054 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 0.297414 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 27.7713 44.9194 0.0000 0.0000 -0.1405 -7.2092 0.0000 0.0000 0.0000 65.3410 0.0000 65.3410 65.3410 0.0000 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 27.7684 44.9104 0.0000 0.0000 -0.1405 -7.2092 0.0000 0.0000 0.0000 65.3291 0.0000 65.3291 65.3291 0.0000 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 27.7627 44.8924 0.0000 0.0000 -0.1405 -7.2093 0.0000 0.0000 0.0000 65.3054 0.0000 65.3054 65.3054 0.0000 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 27.7513 44.8564 0.0000 0.0000 -0.1405 -7.2094 0.0000 0.0000 0.0000 65.2579 0.0000 65.2579 65.2579 0.0000 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 27.7286 44.7846 0.0000 0.0000 -0.1406 -7.2095 0.0000 0.0000 0.0000 65.1631 0.0000 65.1631 65.1631 0.0000 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 27.6832 44.6415 0.0000 0.0000 -0.1407 -7.2099 0.0000 0.0000 0.0000 64.9742 0.0000 64.9742 64.9742 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 27.5931 44.3578 0.0000 0.0000 -0.1409 -7.2106 0.0000 0.0000 0.0000 64.5993 0.0000 64.5993 64.5993 0.0000 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 27.4148 43.7998 0.0000 0.0000 -0.1413 -7.2121 0.0000 0.0000 0.0000 63.8612 0.0000 63.8612 63.8612 0.0000 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 27.0666 42.7222 0.0000 0.0000 -0.1421 -7.2150 0.0000 0.0000 0.0000 62.4317 0.0000 62.4317 62.4317 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 30 26.4034 40.7201 0.0000 0.0000 -0.1437 -7.2209 0.0000 0.0000 0.0000 59.7590 0.0000 59.7590 59.7590 0.0000 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 25.2103 37.3281 0.0000 0.0000 -0.1468 -7.2327 0.0000 0.0000 0.0000 55.1588 0.0000 55.1588 55.1588 0.0000 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 23.3558 32.9906 0.0000 0.0000 -0.1531 -7.2566 0.0000 0.0000 0.0000 48.9366 0.0000 48.9366 48.9366 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 21.7704 34.0710 0.0000 0.0000 -0.1656 -7.3055 0.0000 0.0000 0.0000 48.3704 0.0000 48.3704 48.3704 0.0000 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 27.0959 74.8023 0.0000 0.0000 -0.1900 -7.4073 0.0000 0.0000 0.0000 94.3009 0.0000 94.3009 94.3009 0.0000 BRACKET: 0.024576 45.9305 -1034.87 894.425 4696.96 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 22.1544 31.9559 0.0000 0.0000 -0.1598 -7.2826 0.0000 0.0000 0.0000 46.6678 0.0000 46.6678 46.6678 0.0000 BRACKET: 0.008192 2.26885 -1034.87 0.629744 894.425 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 22.2379 31.8914 0.0000 0.0000 -0.1592 -7.2800 0.0000 0.0000 0.0000 46.6902 0.0000 46.6902 46.6902 0.0000 BRACKET: 0.00424114 1.70259 -102.764 0.629744 894.425 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 22.1624 31.9477 0.0000 0.0000 -0.1598 -7.2824 0.0000 0.0000 0.0000 46.6680 0.0000 46.6680 46.6680 0.0000 BRACKET: 0.00384606 1.70259 -9.70786 0.629744 894.425 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 22.1552 31.9550 0.0000 0.0000 -0.1598 -7.2826 0.0000 0.0000 0.0000 46.6678 0.0000 46.6678 46.6678 0.0000 BRACKET: 4.38984e-05 0.000199752 -9.70786 -0.403999 0.629744 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 22.1549 31.9554 0.0000 0.0000 -0.1598 -7.2826 0.0000 0.0000 0.0000 46.6678 0.0000 46.6678 46.6678 0.0000 BRACKET: 4.38984e-06 8.42044e-07 -0.403999 2.84593e-07 0.629744 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 0.152656 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 40 22.1484 31.9374 0.0000 0.0000 -0.1598 -7.2826 0.0000 0.0000 0.0000 46.6434 0.0000 46.6434 46.6434 0.0000 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 22.1419 31.9195 0.0000 0.0000 -0.1598 -7.2826 0.0000 0.0000 0.0000 46.6190 0.0000 46.6190 46.6190 0.0000 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 22.1290 31.8837 0.0000 0.0000 -0.1597 -7.2826 0.0000 0.0000 0.0000 46.5703 0.0000 46.5703 46.5703 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 22.1033 31.8124 0.0000 0.0000 -0.1596 -7.2827 0.0000 0.0000 0.0000 46.4733 0.0000 46.4733 46.4733 0.0000 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 22.0520 31.6710 0.0000 0.0000 -0.1595 -7.2827 0.0000 0.0000 0.0000 46.2808 0.0000 46.2808 46.2808 0.0000 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 21.9505 31.3930 0.0000 0.0000 -0.1591 -7.2829 0.0000 0.0000 0.0000 45.9015 0.0000 45.9015 45.9015 0.0000 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 21.7516 30.8558 0.0000 0.0000 -0.1585 -7.2831 0.0000 0.0000 0.0000 45.1658 0.0000 45.1658 45.1658 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 21.3701 29.8568 0.0000 0.0000 -0.1571 -7.2837 0.0000 0.0000 0.0000 43.7860 0.0000 43.7860 43.7860 0.0000 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 20.6723 28.1599 0.0000 0.0000 -0.1545 -7.2848 0.0000 0.0000 0.0000 41.3930 0.0000 41.3930 41.3930 0.0000 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 19.5390 25.9659 0.0000 0.0000 -0.1491 -7.2870 0.0000 0.0000 0.0000 38.0687 0.0000 38.0687 38.0687 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 50 18.3323 26.3350 0.0000 0.0000 -0.1382 -7.2917 0.0000 0.0000 0.0000 37.2374 0.0000 37.2374 37.2374 0.0000 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 20.2477 45.7347 0.0000 0.0000 -0.1157 -7.3020 0.0000 0.0000 0.0000 58.5647 0.0000 58.5647 58.5647 0.0000 BRACKET: 0.024576 21.3274 -574.143 369.623 2226.56 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 18.6361 25.4384 0.0000 0.0000 -0.1425 -7.2898 0.0000 0.0000 0.0000 36.6423 0.0000 36.6423 36.6423 0.0000 BRACKET: 0.008192 1.42649 -574.143 0.506109 369.623 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 18.7028 25.3861 0.0000 0.0000 -0.1431 -7.2895 0.0000 0.0000 0.0000 36.6563 0.0000 36.6563 36.6563 0.0000 BRACKET: 0.00371149 0.595132 -56.8064 0.506109 369.623 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 18.6426 25.4322 0.0000 0.0000 -0.1425 -7.2898 0.0000 0.0000 0.0000 36.6424 0.0000 36.6424 36.6424 0.0000 BRACKET: 0.00326344 0.595132 -5.22358 0.506109 369.623 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 18.6368 25.4378 0.0000 0.0000 -0.1425 -7.2898 0.0000 0.0000 0.0000 36.6423 0.0000 36.6423 36.6423 0.0000 BRACKET: 4.97835e-05 0.000118518 -5.22358 -0.066844 0.506109 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 0.098954 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 18.6241 25.4136 0.0000 0.0000 -0.1424 -7.2899 0.0000 0.0000 0.0000 36.6054 0.0000 36.6054 36.6054 0.0000 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 18.6115 25.3895 0.0000 0.0000 -0.1424 -7.2901 0.0000 0.0000 0.0000 36.5685 0.0000 36.5685 36.5685 0.0000 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 18.5863 25.3412 0.0000 0.0000 -0.1423 -7.2903 0.0000 0.0000 0.0000 36.4949 0.0000 36.4949 36.4949 0.0000 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 18.5361 25.2450 0.0000 0.0000 -0.1421 -7.2908 0.0000 0.0000 0.0000 36.3482 0.0000 36.3482 36.3482 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 60 18.4362 25.0538 0.0000 0.0000 -0.1418 -7.2917 0.0000 0.0000 0.0000 36.0565 0.0000 36.0565 36.0565 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 18.2386 24.6764 0.0000 0.0000 -0.1411 -7.2936 0.0000 0.0000 0.0000 35.4803 0.0000 35.4803 35.4803 0.0000 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 17.8526 23.9409 0.0000 0.0000 -0.1398 -7.2973 0.0000 0.0000 0.0000 34.3564 0.0000 34.3564 34.3564 0.0000 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 17.1169 22.5475 0.0000 0.0000 -0.1370 -7.3049 0.0000 0.0000 0.0000 32.2225 0.0000 32.2225 32.2225 0.0000 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 15.7915 20.0690 0.0000 0.0000 -0.1312 -7.3202 0.0000 0.0000 0.0000 28.4090 0.0000 28.4090 28.4090 0.0000 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 13.7277 16.3287 0.0000 0.0000 -0.1189 -7.3515 0.0000 0.0000 0.0000 22.5861 0.0000 22.5861 22.5861 0.0000 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 11.9773 13.5801 0.0000 0.0000 -0.0907 -7.4164 0.0000 0.0000 0.0000 18.0503 0.0000 18.0503 18.0503 0.0000 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 18.2319 25.8803 0.0000 0.0000 -0.0202 -7.5542 0.0000 0.0000 0.0000 36.5378 0.0000 36.5378 36.5378 0.0000 BRACKET: 0.0572871 18.4875 -484.692 7.46122 951.61 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 12.0082 13.5777 0.0000 0.0000 -0.0937 -7.4098 0.0000 0.0000 0.0000 18.0824 0.0000 18.0824 18.0824 0.0000 BRACKET: 0.040101 18.4875 -41.1653 7.46122 951.61 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 11.9799 13.5758 0.0000 0.0000 -0.0911 -7.4154 0.0000 0.0000 0.0000 18.0492 0.0000 18.0492 18.0492 0.0000 BRACKET: 0.00190957 0.0332534 -41.1653 0.00522574 7.46122 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 0.037088 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 70 11.9560 13.5379 0.0000 0.0000 -0.0910 -7.4153 0.0000 0.0000 0.0000 17.9877 0.0000 17.9877 17.9877 0.0000 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 11.9322 13.5003 0.0000 0.0000 -0.0908 -7.4152 0.0000 0.0000 0.0000 17.9265 0.0000 17.9265 17.9265 0.0000 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 11.8851 13.4259 0.0000 0.0000 -0.0905 -7.4150 0.0000 0.0000 0.0000 17.8055 0.0000 17.8055 17.8055 0.0000 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 11.7924 13.2801 0.0000 0.0000 -0.0899 -7.4146 0.0000 0.0000 0.0000 17.5680 0.0000 17.5680 17.5680 0.0000 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 11.6134 13.0008 0.0000 0.0000 -0.0886 -7.4138 0.0000 0.0000 0.0000 17.1118 0.0000 17.1118 17.1118 0.0000 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 11.2810 12.4916 0.0000 0.0000 -0.0860 -7.4122 0.0000 0.0000 0.0000 16.2744 0.0000 16.2744 16.2744 0.0000 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 10.7184 11.6699 0.0000 0.0000 -0.0806 -7.4091 0.0000 0.0000 0.0000 14.8986 0.0000 14.8986 14.8986 0.0000 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 10.0033 10.8100 0.0000 0.0000 -0.0693 -7.4036 0.0000 0.0000 0.0000 13.3404 0.0000 13.3404 13.3404 0.0000 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 10.2162 12.1942 0.0000 0.0000 -0.0438 -7.3949 0.0000 0.0000 0.0000 14.9716 0.0000 14.9716 14.9716 0.0000 BRACKET: 0.0319449 1.63122 -220.987 -71.79 224.52 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 9.8537 10.7669 0.0000 0.0000 -0.0634 -7.4012 0.0000 0.0000 0.0000 13.1559 0.0000 13.1559 13.1559 0.0000 BRACKET: 0.0212966 1.8157 -71.79 0.142536 224.52 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 80 9.8629 10.7603 0.0000 0.0000 -0.0640 -7.4015 0.0000 0.0000 0.0000 13.1577 0.0000 13.1577 13.1577 0.0000 BRACKET: 0.01666 1.8157 -7.04331 0.142536 224.52 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 9.8546 10.7661 0.0000 0.0000 -0.0635 -7.4012 0.0000 0.0000 0.0000 13.1559 0.0000 13.1559 13.1559 0.0000 BRACKET: 0.0161964 1.8157 -0.575976 0.142536 224.52 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 9.8539 10.7667 0.0000 0.0000 -0.0635 -7.4012 0.0000 0.0000 0.0000 13.1559 0.0000 13.1559 13.1559 0.0000 BRACKET: 5.15174e-05 1.18931e-05 -0.575976 7.4945e-07 0.142536 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 0.037949 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 9.7806 10.6617 0.0000 0.0000 -0.0619 -7.4016 0.0000 0.0000 0.0000 12.9788 0.0000 12.9788 12.9788 0.0000 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 9.7087 10.5595 0.0000 0.0000 -0.0603 -7.4020 0.0000 0.0000 0.0000 12.8059 0.0000 12.8059 12.8059 0.0000 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 9.5694 10.3634 0.0000 0.0000 -0.0572 -7.4028 0.0000 0.0000 0.0000 12.4728 0.0000 12.4728 12.4728 0.0000 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 9.3083 10.0040 0.0000 0.0000 -0.0508 -7.4045 0.0000 0.0000 0.0000 11.8570 0.0000 11.8570 11.8570 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 8.8560 9.4172 0.0000 0.0000 -0.0380 -7.4079 0.0000 0.0000 0.0000 10.8274 0.0000 10.8274 10.8274 0.0000 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 8.2317 8.7698 0.0000 0.0000 -0.0117 -7.4151 0.0000 0.0000 0.0000 9.5748 0.0000 9.5748 9.5748 0.0000 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 8.1050 9.5694 0.0000 0.0000 0.0434 -7.4314 0.0000 0.0000 0.0000 10.2864 0.0000 10.2864 10.2864 0.0000 BRACKET: 0.0226679 1.25261 -236.915 -94.7026 188.651 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 90 8.0230 8.7270 0.0000 0.0000 0.0063 -7.4202 0.0000 0.0000 0.0000 9.3361 0.0000 9.3361 9.3361 0.0000 BRACKET: 0.0151119 0.950335 -94.7026 0.0774508 188.651 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 8.0364 8.7173 0.0000 0.0000 0.0045 -7.4197 0.0000 0.0000 0.0000 9.3384 0.0000 9.3384 9.3384 0.0000 BRACKET: 0.01057 0.950335 -9.39344 0.0774508 188.651 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 8.0243 8.7259 0.0000 0.0000 0.0061 -7.4202 0.0000 0.0000 0.0000 9.3361 0.0000 9.3361 9.3361 0.0000 BRACKET: 0.0101158 0.950335 -0.869567 0.0774508 188.651 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 8.0231 8.7269 0.0000 0.0000 0.0063 -7.4202 0.0000 0.0000 0.0000 9.3361 0.0000 9.3361 9.3361 0.0000 BRACKET: 5.04655e-05 2.01391e-05 -0.869567 -0.0172503 0.0774508 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.0158366 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 7.8297 8.5613 0.0000 0.0000 0.0126 -7.4295 0.0000 0.0000 0.0000 8.9741 0.0000 8.9741 8.9741 0.0000 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 7.6503 8.4140 0.0000 0.0000 0.0190 -7.4388 0.0000 0.0000 0.0000 8.6444 0.0000 8.6444 8.6444 0.0000 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 7.3332 8.1742 0.0000 0.0000 0.0318 -7.4575 0.0000 0.0000 0.0000 8.0817 0.0000 8.0817 8.0817 0.0000 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 6.8664 7.9136 0.0000 0.0000 0.0578 -7.4954 0.0000 0.0000 0.0000 7.3424 0.0000 7.3424 7.3424 0.0000 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 6.6009 8.2638 0.0000 0.0000 0.1114 -7.5729 0.0000 0.0000 0.0000 7.4033 0.0000 7.4033 7.4033 0.0000 BRACKET: 0.028653 0.73924 -104.343 -50.4831 56.7512 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 6.6306 7.9340 0.0000 0.0000 0.0828 -7.5315 0.0000 0.0000 0.0000 7.1159 0.0000 7.1159 7.1159 0.0000 BRACKET: 0.019102 0.287414 -50.4831 0.0297035 56.7512 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 0.000317349 s/step 3.67303e-05 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 100 6.6453 7.9204 0.0000 0.0000 0.0803 -7.5279 0.0000 0.0000 0.0000 7.1181 0.0000 7.1181 7.1181 0.0000 BRACKET: 0.0110166 0.287414 -5.01518 0.0297035 56.7512 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 6.6320 7.9325 0.0000 0.0000 0.0825 -7.5312 0.0000 0.0000 0.0000 7.1159 0.0000 7.1159 7.1159 0.0000 BRACKET: 0.0102081 0.287414 -0.474721 0.0297035 56.7512 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 6.6308 7.9338 0.0000 0.0000 0.0828 -7.5315 0.0000 0.0000 0.0000 7.1159 0.0000 7.1159 7.1159 0.0000 BRACKET: 8.98374e-05 2.00298e-05 -0.474721 -0.0207383 0.0297035 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 6.6307 7.9339 0.0000 0.0000 0.0828 -7.5315 0.0000 0.0000 0.0000 7.1159 0.0000 7.1159 7.1159 0.0000 BRACKET: 8.98374e-06 7.8569e-08 -0.0207383 6.41562e-09 0.0297035 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.0199613 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 6.2246 7.6257 0.0000 0.0000 0.0961 -7.5523 0.0000 0.0000 0.0000 6.3941 0.0000 6.3941 6.3941 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 5.8976 7.4012 0.0000 0.0000 0.1096 -7.5734 0.0000 0.0000 0.0000 5.8351 0.0000 5.8351 5.8351 0.0000 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 5.4804 7.2039 0.0000 0.0000 0.1371 -7.6160 0.0000 0.0000 0.0000 5.2054 0.0000 5.2054 5.2054 0.0000 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 5.5894 7.8219 0.0000 0.0000 0.1944 -7.7040 0.0000 0.0000 0.0000 5.9017 0.0000 5.9017 5.9017 0.0000 BRACKET: 0.0241387 0.696285 -118.733 -37.7803 124.373 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 5.3935 7.2270 0.0000 0.0000 0.1502 -7.6362 0.0000 0.0000 0.0000 5.1345 0.0000 5.1345 5.1345 0.0000 BRACKET: 0.0160925 0.767174 -37.7803 -0.016987 124.373 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00671852 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 5.1985 7.0524 0.0000 0.0000 0.1589 -7.6504 0.0000 0.0000 0.0000 4.7594 0.0000 4.7594 4.7594 0.0000 PRESSURE: 110 0 0 0 0 0 0 0 0 0 GPRESSURE: 110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 110 5.0182 6.9015 0.0000 0.0000 0.1677 -7.6646 0.0000 0.0000 0.0000 4.4228 0.0000 4.4228 4.4228 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 4.7018 6.6708 0.0000 0.0000 0.1854 -7.6932 0.0000 0.0000 0.0000 3.8648 0.0000 3.8648 3.8648 0.0000 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 4.2449 6.4959 0.0000 0.0000 0.2215 -7.7514 0.0000 0.0000 0.0000 3.2109 0.0000 3.2109 3.2109 0.0000 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 4.0273 7.3054 0.0000 0.0000 0.2963 -7.8717 0.0000 0.0000 0.0000 3.7572 0.0000 3.7572 3.7572 0.0000 BRACKET: 0.0704175 0.653904 -40.9855 -14.719 38.0451 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 4.0912 6.5656 0.0000 0.0000 0.2421 -7.7844 0.0000 0.0000 0.0000 3.1143 0.0000 3.1143 3.1143 0.0000 BRACKET: 0.046945 0.642898 -14.719 -0.0169801 38.0451 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 4.0632 6.6031 0.0000 0.0000 0.2474 -7.7930 0.0000 0.0000 0.0000 3.1207 0.0000 3.1207 3.1207 0.0000 BRACKET: 0.0164924 0.0966116 -14.719 -0.0169801 3.78181 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 4.0881 6.5690 0.0000 0.0000 0.2426 -7.7853 0.0000 0.0000 0.0000 3.1144 0.0000 3.1144 3.1144 0.0000 BRACKET: 0.0134471 0.0966116 -14.719 -0.0169801 0.36283 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 4.0909 6.5659 0.0000 0.0000 0.2421 -7.7845 0.0000 0.0000 0.0000 3.1143 0.0000 3.1143 3.1143 0.0000 BRACKET: 0.0131426 0.0966116 -14.719 -0.0169801 0.0210001 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 4.0910 6.5657 0.0000 0.0000 0.2421 -7.7845 0.0000 0.0000 0.0000 3.1143 0.0000 3.1143 3.1143 0.0000 BRACKET: 3.38362e-05 1.96444e-07 -0.0169801 -7.23136e-09 0.0210001 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.0141449 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 3.8658 6.2852 0.0000 0.0000 0.2527 -7.7987 0.0000 0.0000 0.0000 2.6050 0.0000 2.6050 2.6050 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 120 3.6747 6.0716 0.0000 0.0000 0.2634 -7.8131 0.0000 0.0000 0.0000 2.1965 0.0000 2.1965 2.1965 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 3.3942 5.8460 0.0000 0.0000 0.2849 -7.8421 0.0000 0.0000 0.0000 1.6830 0.0000 1.6830 1.6830 0.0000 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 3.2390 6.2058 0.0000 0.0000 0.3285 -7.9017 0.0000 0.0000 0.0000 1.8716 0.0000 1.8716 1.8716 0.0000 BRACKET: 0.0237466 0.513569 -90.4306 -39.3157 63.2075 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 3.2708 5.8559 0.0000 0.0000 0.3015 -7.8648 0.0000 0.0000 0.0000 1.5635 0.0000 1.5635 1.5635 0.0000 BRACKET: 0.015831 0.308112 -39.3157 -0.0212283 63.2075 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 3.2584 5.8723 0.0000 0.0000 0.3042 -7.8684 0.0000 0.0000 0.0000 1.5665 0.0000 1.5665 1.5665 0.0000 BRACKET: 0.00705039 0.11951 -39.3157 -0.0212283 6.295 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 3.2695 5.8574 0.0000 0.0000 0.3018 -7.8651 0.0000 0.0000 0.0000 1.5635 0.0000 1.5635 1.5635 0.0000 BRACKET: 0.00617232 0.11951 -39.3157 -0.0212283 0.610327 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 3.2707 5.8560 0.0000 0.0000 0.3015 -7.8648 0.0000 0.0000 0.0000 1.5635 0.0000 1.5635 1.5635 0.0000 BRACKET: 0.00608452 0.11951 -39.3157 -0.0212283 0.0419266 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 3.2708 5.8559 0.0000 0.0000 0.3015 -7.8648 0.0000 0.0000 0.0000 1.5635 0.0000 1.5635 1.5635 0.0000 BRACKET: 9.75629e-06 1.35777e-07 -0.0212283 -1.1708e-08 0.0419266 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.0083154 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 3.0673 5.6851 0.0000 0.0000 0.3101 -7.8729 0.0000 0.0000 0.0000 1.1897 0.0000 1.1897 1.1897 0.0000 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 2.8945 5.5509 0.0000 0.0000 0.3188 -7.8811 0.0000 0.0000 0.0000 0.8832 0.0000 0.8832 0.8832 0.0000 PRESSURE: 130 0 0 0 0 0 0 0 0 0 GPRESSURE: 130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 130 2.6410 5.3934 0.0000 0.0000 0.3362 -7.8978 0.0000 0.0000 0.0000 0.4727 0.0000 0.4727 0.4727 0.0000 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 2.5000 5.5260 0.0000 0.0000 0.3710 -7.9328 0.0000 0.0000 0.0000 0.4642 0.0000 0.4642 0.4642 0.0000 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 3.6679 7.6179 0.0000 0.0000 0.4415 -8.0084 0.0000 0.0000 0.0000 3.7188 0.0000 3.7188 3.7188 0.0000 BRACKET: 0.0587983 3.25464 -28.0976 27.2845 138.965 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 2.5086 5.3857 0.0000 0.0000 0.3538 -7.9153 0.0000 0.0000 0.0000 0.3327 0.0000 0.3327 0.3327 0.0000 BRACKET: 0.0195994 0.139967 -28.0976 -0.0139083 27.2845 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 2.5024 5.3931 0.0000 0.0000 0.3556 -7.9171 0.0000 0.0000 0.0000 0.3340 0.0000 0.3340 0.3340 0.0000 BRACKET: 0.0109176 0.139967 -28.0976 -0.0139083 2.71243 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 2.5079 5.3864 0.0000 0.0000 0.3540 -7.9155 0.0000 0.0000 0.0000 0.3327 0.0000 0.3327 0.3327 0.0000 BRACKET: 0.0100495 0.139967 -28.0976 -0.0139083 0.25869 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 2.5085 5.3857 0.0000 0.0000 0.3539 -7.9154 0.0000 0.0000 0.0000 0.3327 0.0000 0.3327 0.3327 0.0000 BRACKET: 9.64644e-05 1.1809e-05 -0.0139083 0.0133512 0.25869 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 2.5085 5.3857 0.0000 0.0000 0.3538 -7.9153 0.0000 0.0000 0.0000 0.3327 0.0000 0.3327 0.3327 0.0000 BRACKET: 9.64644e-06 3.4227e-08 -0.0139083 -1.63008e-09 0.0133512 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.0081161 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 2.3655 5.2271 0.0000 0.0000 0.3539 -7.9198 0.0000 0.0000 0.0000 0.0267 0.0000 0.0267 0.0267 0.0000 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 2.2458 5.1034 0.0000 0.0000 0.3540 -7.9244 0.0000 0.0000 0.0000 -0.2212 0.0000 -0.2212 -0.2212 0.0000 PRESSURE: 140 0 0 0 0 0 0 0 0 0 GPRESSURE: 140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 140 2.0764 4.9611 0.0000 0.0000 0.3541 -7.9339 0.0000 0.0000 0.0000 -0.5423 0.0000 -0.5423 -0.5423 0.0000 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 2.0165 5.1021 0.0000 0.0000 0.3543 -7.9543 0.0000 0.0000 0.0000 -0.4815 0.0000 -0.4815 -0.4815 0.0000 BRACKET: 0.024765 0.321111 -53.0249 -24.7498 32.2142 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 2.0046 4.9524 0.0000 0.0000 0.3542 -7.9426 0.0000 0.0000 0.0000 -0.6314 0.0000 -0.6314 -0.6314 0.0000 BRACKET: 0.01651 0.149939 -24.7498 -0.0276029 32.2142 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 2.0005 4.9591 0.0000 0.0000 0.3542 -7.9437 0.0000 0.0000 0.0000 -0.6299 0.0000 -0.6299 -0.6299 0.0000 BRACKET: 0.0081173 0.0890728 -24.7498 -0.0276029 3.18877 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 2.0042 4.9530 0.0000 0.0000 0.3542 -7.9427 0.0000 0.0000 0.0000 -0.6314 0.0000 -0.6314 -0.6314 0.0000 BRACKET: 0.00727803 0.0890728 -24.7498 -0.0276029 0.293956 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 2.0046 4.9524 0.0000 0.0000 0.3542 -7.9426 0.0000 0.0000 0.0000 -0.6314 0.0000 -0.6314 -0.6314 0.0000 BRACKET: 9.32521e-05 1.25263e-05 -0.0276029 0.00455222 0.293956 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00575787 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 1.8968 4.8384 0.0000 0.0000 0.3525 -7.9466 0.0000 0.0000 0.0000 -0.8589 0.0000 -0.8589 -0.8589 0.0000 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 1.8086 4.7551 0.0000 0.0000 0.3507 -7.9506 0.0000 0.0000 0.0000 -1.0362 0.0000 -1.0362 -1.0362 0.0000 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 1.6906 4.6811 0.0000 0.0000 0.3473 -7.9589 0.0000 0.0000 0.0000 -1.2399 0.0000 -1.2399 -1.2399 0.0000 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 1.6882 4.9068 0.0000 0.0000 0.3403 -7.9766 0.0000 0.0000 0.0000 -1.0413 0.0000 -1.0413 -1.0413 0.0000 BRACKET: 0.0263157 0.203747 -34.7012 -11.7392 34.4399 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 150 1.6604 4.6911 0.0000 0.0000 0.3455 -7.9633 0.0000 0.0000 0.0000 -1.2662 0.0000 -1.2662 -1.2662 0.0000 BRACKET: 0.0175438 0.224889 -11.7392 -0.0178395 34.4399 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 1.6554 4.7002 0.0000 0.0000 0.3450 -7.9646 0.0000 0.0000 0.0000 -1.2640 0.0000 -1.2640 -1.2640 0.0000 BRACKET: 0.00577312 0.0262573 -11.7392 -0.0178395 3.41944 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 1.6599 4.6919 0.0000 0.0000 0.3455 -7.9634 0.0000 0.0000 0.0000 -1.2662 0.0000 -1.2662 -1.2662 0.0000 BRACKET: 0.00459606 0.0262573 -11.7392 -0.0178395 0.325803 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 1.6604 4.6912 0.0000 0.0000 0.3455 -7.9633 0.0000 0.0000 0.0000 -1.2662 0.0000 -1.2662 -1.2662 0.0000 BRACKET: 0.000130785 2.01469e-05 -0.0178395 0.0165239 0.325803 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 1.6604 4.6912 0.0000 0.0000 0.3455 -7.9633 0.0000 0.0000 0.0000 -1.2662 0.0000 -1.2662 -1.2662 0.0000 BRACKET: 1.30785e-05 6.05619e-08 -0.0178395 -1.18703e-08 0.0165239 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.0033593 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 1.5921 4.6160 0.0000 0.0000 0.3454 -7.9652 0.0000 0.0000 0.0000 -1.4118 0.0000 -1.4118 -1.4118 0.0000 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 1.5344 4.5603 0.0000 0.0000 0.3453 -7.9672 0.0000 0.0000 0.0000 -1.5272 0.0000 -1.5272 -1.5272 0.0000 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 1.4514 4.5074 0.0000 0.0000 0.3450 -7.9713 0.0000 0.0000 0.0000 -1.6674 0.0000 -1.6674 -1.6674 0.0000 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 1.4145 4.6366 0.0000 0.0000 0.3445 -7.9801 0.0000 0.0000 0.0000 -1.5846 0.0000 -1.5846 -1.5846 0.0000 BRACKET: 0.0286963 0.140187 -20.9733 -8.33456 17.004 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 1.4203 4.5153 0.0000 0.0000 0.3449 -7.9741 0.0000 0.0000 0.0000 -1.6936 0.0000 -1.6936 -1.6936 0.0000 BRACKET: 0.0191309 0.109051 -8.33456 -0.00461251 17.004 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 160 1.4162 4.5211 0.0000 0.0000 0.3448 -7.9747 0.0000 0.0000 0.0000 -1.6925 0.0000 -1.6925 -1.6925 0.0000 BRACKET: 0.00757961 0.0262569 -8.33456 -0.00461251 1.69455 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 1.4198 4.5158 0.0000 0.0000 0.3449 -7.9742 0.0000 0.0000 0.0000 -1.6936 0.0000 -1.6936 -1.6936 0.0000 BRACKET: 0.00642448 0.0262569 -8.33456 -0.00461251 0.165286 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 1.4202 4.5154 0.0000 0.0000 0.3449 -7.9741 0.0000 0.0000 0.0000 -1.6936 0.0000 -1.6936 -1.6936 0.0000 BRACKET: 0.00630897 0.0262569 -8.33456 -0.00461251 0.0123772 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 1.4203 4.5153 0.0000 0.0000 0.3449 -7.9741 0.0000 0.0000 0.0000 -1.6936 0.0000 -1.6936 -1.6936 0.0000 BRACKET: 1.28347e-05 5.7865e-08 -0.00461251 -6.88993e-09 0.0123772 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00403272 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 1.3541 4.4465 0.0000 0.0000 0.3430 -7.9788 0.0000 0.0000 0.0000 -1.8351 0.0000 -1.8351 -1.8351 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 1.2936 4.3887 0.0000 0.0000 0.3412 -7.9835 0.0000 0.0000 0.0000 -1.9599 0.0000 -1.9599 -1.9599 0.0000 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 1.1895 4.3064 0.0000 0.0000 0.3375 -7.9930 0.0000 0.0000 0.0000 -2.1596 0.0000 -2.1596 -2.1596 0.0000 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 1.0487 4.2756 0.0000 0.0000 0.3300 -8.0127 0.0000 0.0000 0.0000 -2.3584 0.0000 -2.3584 -2.3584 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 1.0370 4.7540 0.0000 0.0000 0.3147 -8.0546 0.0000 0.0000 0.0000 -1.9489 0.0000 -1.9489 -1.9489 0.0000 BRACKET: 0.044572 0.409521 -22.3849 -4.35855 31.9922 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 1.0282 4.2949 0.0000 0.0000 0.3282 -8.0175 0.0000 0.0000 0.0000 -2.3662 0.0000 -2.3662 -2.3662 0.0000 BRACKET: 0.0297147 0.417326 -4.35855 -0.0133896 31.9922 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 170 1.0166 4.3156 0.0000 0.0000 0.3269 -8.0211 0.0000 0.0000 0.0000 -2.3620 0.0000 -2.3620 -2.3620 0.0000 BRACKET: 0.00618425 0.00780506 -4.35855 -0.0133896 3.17263 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 1.0269 4.2967 0.0000 0.0000 0.3281 -8.0179 0.0000 0.0000 0.0000 -2.3661 0.0000 -2.3661 -2.3661 0.0000 BRACKET: 0.0038312 0.00780506 -4.35855 -0.0133896 0.305074 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 1.0281 4.2951 0.0000 0.0000 0.3282 -8.0176 0.0000 0.0000 0.0000 -2.3662 0.0000 -2.3662 -2.3662 0.0000 BRACKET: 0.0035959 0.00780506 -4.35855 -0.0133896 0.0184554 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 1.0282 4.2950 0.0000 0.0000 0.3282 -8.0176 0.0000 0.0000 0.0000 -2.3662 0.0000 -2.3662 -2.3662 0.0000 BRACKET: 2.61449e-05 1.39817e-07 -0.0133896 -1.82683e-08 0.0184554 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00384566 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 0.9775 4.2231 0.0000 0.0000 0.3249 -8.0217 0.0000 0.0000 0.0000 -2.4962 0.0000 -2.4962 -2.4962 0.0000 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 0.9342 4.1642 0.0000 0.0000 0.3217 -8.0259 0.0000 0.0000 0.0000 -2.6059 0.0000 -2.6059 -2.6059 0.0000 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 0.8697 4.0852 0.0000 0.0000 0.3151 -8.0345 0.0000 0.0000 0.0000 -2.7645 0.0000 -2.7645 -2.7645 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 0.8288 4.0833 0.0000 0.0000 0.3019 -8.0521 0.0000 0.0000 0.0000 -2.8381 0.0000 -2.8381 -2.8381 0.0000 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 1.0986 4.7048 0.0000 0.0000 0.2750 -8.0893 0.0000 0.0000 0.0000 -2.0110 0.0000 -2.0110 -2.0110 0.0000 BRACKET: 0.0437311 0.82713 -16.1891 6.08226 50.6733 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 0.8283 4.0631 0.0000 0.0000 0.3055 -8.0472 0.0000 0.0000 0.0000 -2.8502 0.0000 -2.8502 -2.8502 0.0000 BRACKET: 0.014577 0.0857813 -16.1891 -0.000628712 6.08226 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00246883 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 180 0.8027 3.9971 0.0000 0.0000 0.3035 -8.0475 0.0000 0.0000 0.0000 -2.9442 0.0000 -2.9442 -2.9442 0.0000 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 0.7812 3.9426 0.0000 0.0000 0.3014 -8.0478 0.0000 0.0000 0.0000 -3.0226 0.0000 -3.0226 -3.0226 0.0000 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 0.7503 3.8679 0.0000 0.0000 0.2973 -8.0484 0.0000 0.0000 0.0000 -3.1329 0.0000 -3.1329 -3.1329 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 0.7376 3.8559 0.0000 0.0000 0.2892 -8.0500 0.0000 0.0000 0.0000 -3.1673 0.0000 -3.1673 -3.1673 0.0000 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 0.9073 4.3821 0.0000 0.0000 0.2727 -8.0542 0.0000 0.0000 0.0000 -2.4920 0.0000 -2.4920 -2.4920 0.0000 BRACKET: 0.0494307 0.675253 -9.61937 5.4396 35.5396 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 0.7347 3.8391 0.0000 0.0000 0.2921 -8.0494 0.0000 0.0000 0.0000 -3.1835 0.0000 -3.1835 -3.1835 0.0000 BRACKET: 0.0164769 0.0506141 -9.61937 0.000451632 5.4396 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00223228 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 0.7224 3.7789 0.0000 0.0000 0.2897 -8.0510 0.0000 0.0000 0.0000 -3.2601 0.0000 -3.2601 -3.2601 0.0000 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 0.7135 3.7312 0.0000 0.0000 0.2872 -8.0527 0.0000 0.0000 0.0000 -3.3208 0.0000 -3.3208 -3.3208 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 0.7058 3.6734 0.0000 0.0000 0.2823 -8.0561 0.0000 0.0000 0.0000 -3.3946 0.0000 -3.3946 -3.3946 0.0000 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 0.7310 3.7083 0.0000 0.0000 0.2724 -8.0630 0.0000 0.0000 0.0000 -3.3513 0.0000 -3.3513 -3.3513 0.0000 BRACKET: 0.0227162 0.0737782 -13.9387 -5.54704 11.259 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 190 0.7082 3.6627 0.0000 0.0000 0.2790 -8.0583 0.0000 0.0000 0.0000 -3.4084 0.0000 -3.4084 -3.4084 0.0000 BRACKET: 0.0151441 0.0570859 -5.54704 -0.00169808 11.259 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00150315 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 0.7001 3.6166 0.0000 0.0000 0.2770 -8.0600 0.0000 0.0000 0.0000 -3.4662 0.0000 -3.4662 -3.4662 0.0000 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 0.6944 3.5772 0.0000 0.0000 0.2750 -8.0616 0.0000 0.0000 0.0000 -3.5151 0.0000 -3.5151 -3.5151 0.0000 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 0.6899 3.5181 0.0000 0.0000 0.2711 -8.0649 0.0000 0.0000 0.0000 -3.5859 0.0000 -3.5859 -3.5859 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 0.7088 3.4795 0.0000 0.0000 0.2631 -8.0715 0.0000 0.0000 0.0000 -3.6202 0.0000 -3.6202 -3.6202 0.0000 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 0.8579 3.7202 0.0000 0.0000 0.2470 -8.0849 0.0000 0.0000 0.0000 -3.2597 0.0000 -3.2597 -3.2597 0.0000 BRACKET: 0.0497145 0.360433 -6.3871 2.24902 19.4952 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 0.7003 3.4793 0.0000 0.0000 0.2651 -8.0698 0.0000 0.0000 0.0000 -3.6250 0.0000 -3.6250 -3.6250 0.0000 BRACKET: 0.0165715 0.0391303 -6.3871 0.000448452 2.24902 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00133904 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 0.6919 3.4402 0.0000 0.0000 0.2650 -8.0710 0.0000 0.0000 0.0000 -3.6739 0.0000 -3.6739 -3.6739 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 0.6850 3.4047 0.0000 0.0000 0.2648 -8.0722 0.0000 0.0000 0.0000 -3.7178 0.0000 -3.7178 -3.7178 0.0000 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 0.6756 3.3444 0.0000 0.0000 0.2644 -8.0747 0.0000 0.0000 0.0000 -3.7903 0.0000 -3.7903 -3.7903 0.0000 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 0.000155849 s/step 1.80381e-05 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 200 0.6741 3.2672 0.0000 0.0000 0.2636 -8.0796 0.0000 0.0000 0.0000 -3.8746 0.0000 -3.8746 -3.8746 0.0000 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 0.7408 3.2858 0.0000 0.0000 0.2621 -8.0893 0.0000 0.0000 0.0000 -3.8006 0.0000 -3.8006 -3.8006 0.0000 BRACKET: 0.0461099 0.0843187 -8.11943 -2.85327 7.66378 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 0.6830 3.2495 0.0000 0.0000 0.2632 -8.0822 0.0000 0.0000 0.0000 -3.8865 0.0000 -3.8865 -3.8865 0.0000 BRACKET: 0.0307399 0.085879 -2.85327 0.00110778 7.66378 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00187994 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 0.6765 3.2001 0.0000 0.0000 0.2641 -8.0818 0.0000 0.0000 0.0000 -3.9411 0.0000 -3.9411 -3.9411 0.0000 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 0.6715 3.1545 0.0000 0.0000 0.2650 -8.0815 0.0000 0.0000 0.0000 -3.9905 0.0000 -3.9905 -3.9905 0.0000 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 0.6660 3.0742 0.0000 0.0000 0.2668 -8.0807 0.0000 0.0000 0.0000 -4.0737 0.0000 -4.0737 -4.0737 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 0.6728 2.9582 0.0000 0.0000 0.2704 -8.0792 0.0000 0.0000 0.0000 -4.1778 0.0000 -4.1778 -4.1778 0.0000 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 0.7581 2.9042 0.0000 0.0000 0.2776 -8.0761 0.0000 0.0000 0.0000 -4.1362 0.0000 -4.1362 -4.1362 0.0000 BRACKET: 0.0364889 0.104095 -11.9754 -5.13928 8.56913 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 0.6936 2.9101 0.0000 0.0000 0.2731 -8.0780 0.0000 0.0000 0.0000 -4.2012 0.0000 -4.2012 -4.2012 0.0000 BRACKET: 0.024326 0.065085 -5.13928 -0.00263736 8.56913 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 0.6984 2.9053 0.0000 0.0000 0.2735 -8.0778 0.0000 0.0000 0.0000 -4.2006 0.0000 -4.2006 -4.2006 0.0000 BRACKET: 0.0106452 0.0234655 -5.13928 -0.00263736 0.853693 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 210 0.6941 2.9096 0.0000 0.0000 0.2731 -8.0780 0.0000 0.0000 0.0000 -4.2012 0.0000 -4.2012 -4.2012 0.0000 BRACKET: 0.00927715 0.0234655 -5.13928 -0.00263736 0.0829872 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 0.6936 2.9100 0.0000 0.0000 0.2731 -8.0780 0.0000 0.0000 0.0000 -4.2012 0.0000 -4.2012 -4.2012 0.0000 BRACKET: 0.00914034 0.0234655 -5.13928 -0.00263736 0.00592501 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 0.6936 2.9101 0.0000 0.0000 0.2731 -8.0780 0.0000 0.0000 0.0000 -4.2012 0.0000 -4.2012 -4.2012 0.0000 BRACKET: 1.52008e-05 3.11617e-08 -0.00263736 -7.87349e-10 0.00592501 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.0018068 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 0.6888 2.8624 0.0000 0.0000 0.2753 -8.0803 0.0000 0.0000 0.0000 -4.2538 0.0000 -4.2538 -4.2538 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 0.6861 2.8183 0.0000 0.0000 0.2776 -8.0827 0.0000 0.0000 0.0000 -4.3006 0.0000 -4.3006 -4.3006 0.0000 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 0.6870 2.7411 0.0000 0.0000 0.2821 -8.0874 0.0000 0.0000 0.0000 -4.3771 0.0000 -4.3771 -4.3771 0.0000 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 0.7138 2.6304 0.0000 0.0000 0.2912 -8.0967 0.0000 0.0000 0.0000 -4.4613 0.0000 -4.4613 -4.4613 0.0000 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 0.8671 2.5824 0.0000 0.0000 0.3094 -8.1153 0.0000 0.0000 0.0000 -4.3565 0.0000 -4.3565 -4.3565 0.0000 BRACKET: 0.0368278 0.104838 -10.5861 -3.13834 11.6563 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 0.7352 2.6009 0.0000 0.0000 0.2950 -8.1006 0.0000 0.0000 0.0000 -4.4694 0.0000 -4.4694 -4.4694 0.0000 BRACKET: 0.0245519 0.112979 -3.13834 0.00644392 11.6563 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 0.7328 2.6034 0.0000 0.0000 0.2946 -8.1002 0.0000 0.0000 0.0000 -4.4694 0.0000 -4.4694 -4.4694 0.0000 BRACKET: 0.0198716 0.112979 -0.307763 0.00644392 11.6563 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 220 0.7350 2.6012 0.0000 0.0000 0.2950 -8.1006 0.0000 0.0000 0.0000 -4.4694 0.0000 -4.4694 -4.4694 0.0000 BRACKET: 0.0194036 0.112979 -0.0249741 0.00644392 11.6563 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 0.7352 2.6010 0.0000 0.0000 0.2950 -8.1006 0.0000 0.0000 0.0000 -4.4694 0.0000 -4.4694 -4.4694 0.0000 BRACKET: 5.20031e-05 5.16175e-07 -0.0249741 2.84365e-08 0.00644392 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00149695 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 0.7276 2.5610 0.0000 0.0000 0.2979 -8.1016 0.0000 0.0000 0.0000 -4.5152 0.0000 -4.5152 -4.5152 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 0.7210 2.5238 0.0000 0.0000 0.3007 -8.1026 0.0000 0.0000 0.0000 -4.5571 0.0000 -4.5571 -4.5571 0.0000 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 0.7110 2.4578 0.0000 0.0000 0.3065 -8.1046 0.0000 0.0000 0.0000 -4.6294 0.0000 -4.6294 -4.6294 0.0000 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 0.7033 2.3594 0.0000 0.0000 0.3180 -8.1086 0.0000 0.0000 0.0000 -4.7279 0.0000 -4.7279 -4.7279 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 0.7377 2.2970 0.0000 0.0000 0.3410 -8.1165 0.0000 0.0000 0.0000 -4.7409 0.0000 -4.7409 -4.7409 0.0000 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 1.0047 2.7076 0.0000 0.0000 0.3876 -8.1324 0.0000 0.0000 0.0000 -4.0325 0.0000 -4.0325 -4.0325 0.0000 BRACKET: 0.0764275 0.70839 -5.32394 4.2994 23.4987 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 0.7141 2.3028 0.0000 0.0000 0.3307 -8.1130 0.0000 0.0000 0.0000 -4.7654 0.0000 -4.7654 -4.7654 0.0000 BRACKET: 0.0254758 0.0374933 -5.32394 0.00096509 4.2994 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00266488 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 0.6570 2.2330 0.0000 0.0000 0.3270 -8.1174 0.0000 0.0000 0.0000 -4.9005 0.0000 -4.9005 -4.9005 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 230 0.6747 2.3511 0.0000 0.0000 0.3232 -8.1219 0.0000 0.0000 0.0000 -4.7729 0.0000 -4.7729 -4.7729 0.0000 BRACKET: 0.02 0.135107 -26.6488 -0.37409 25.892 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 0.6554 2.2363 0.0000 0.0000 0.3266 -8.1178 0.0000 0.0000 0.0000 -4.8995 0.0000 -4.8995 -4.8995 0.0000 BRACKET: 0.011 0.135107 -26.6488 -0.37409 2.25292 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 0.6567 2.2333 0.0000 0.0000 0.3269 -8.1175 0.0000 0.0000 0.0000 -4.9005 0.0000 -4.9005 -4.9005 0.0000 BRACKET: 0.001 0.000966056 -0.37409 3.19729e-06 2.25292 NEW SEARCH DIRECTION INITIAL STEP: 0.005 GRADIENT TOLERANCE: 0.000609632 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 0.6472 2.2211 0.0000 0.0000 0.3267 -8.1177 0.0000 0.0000 0.0000 -4.9227 0.0000 -4.9227 -4.9227 0.0000 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 0.6384 2.2109 0.0000 0.0000 0.3266 -8.1180 0.0000 0.0000 0.0000 -4.9422 0.0000 -4.9422 -4.9422 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 0.6230 2.1959 0.0000 0.0000 0.3262 -8.1186 0.0000 0.0000 0.0000 -4.9735 0.0000 -4.9735 -4.9735 0.0000 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 0.6010 2.1885 0.0000 0.0000 0.3256 -8.1197 0.0000 0.0000 0.0000 -5.0046 0.0000 -5.0046 -5.0046 0.0000 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 0.5927 2.2637 0.0000 0.0000 0.3242 -8.1220 0.0000 0.0000 0.0000 -4.9413 0.0000 -4.9413 -4.9413 0.0000 BRACKET: 0.0462045 0.0632641 -3.3794 -0.662651 4.77014 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 0.5975 2.1912 0.0000 0.0000 0.3254 -8.1199 0.0000 0.0000 0.0000 -5.0058 0.0000 -5.0058 -5.0058 0.0000 BRACKET: 0.030803 0.0645089 -0.662651 3.2542e-05 4.77014 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000880523 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 0.5871 2.1677 0.0000 0.0000 0.3261 -8.1210 0.0000 0.0000 0.0000 -5.0401 0.0000 -5.0401 -5.0401 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 240 0.5783 2.1479 0.0000 0.0000 0.3269 -8.1221 0.0000 0.0000 0.0000 -5.0690 0.0000 -5.0690 -5.0690 0.0000 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 0.5659 2.1195 0.0000 0.0000 0.3283 -8.1242 0.0000 0.0000 0.0000 -5.1105 0.0000 -5.1105 -5.1105 0.0000 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 0.5612 2.1076 0.0000 0.0000 0.3313 -8.1285 0.0000 0.0000 0.0000 -5.1284 0.0000 -5.1284 -5.1284 0.0000 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 0.6327 2.2639 0.0000 0.0000 0.3371 -8.1371 0.0000 0.0000 0.0000 -4.9033 0.0000 -4.9033 -4.9033 0.0000 BRACKET: 0.0504242 0.225072 -3.64775 1.51881 11.8773 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 0.5598 2.1049 0.0000 0.0000 0.3304 -8.1272 0.0000 0.0000 0.0000 -5.1322 0.0000 -5.1322 -5.1322 0.0000 BRACKET: 0.0168081 0.0216538 -3.64775 -0.000484091 1.51881 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000847649 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 0.5537 2.0787 0.0000 0.0000 0.3311 -8.1284 0.0000 0.0000 0.0000 -5.1648 0.0000 -5.1648 -5.1648 0.0000 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 0.5494 2.0571 0.0000 0.0000 0.3319 -8.1295 0.0000 0.0000 0.0000 -5.1912 0.0000 -5.1912 -5.1912 0.0000 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 0.5460 2.0276 0.0000 0.0000 0.3333 -8.1317 0.0000 0.0000 0.0000 -5.2248 0.0000 -5.2248 -5.2248 0.0000 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 0.5602 2.0238 0.0000 0.0000 0.3363 -8.1363 0.0000 0.0000 0.0000 -5.2161 0.0000 -5.2161 -5.2161 0.0000 BRACKET: 0.0253629 0.0336584 -5.48011 -2.48204 3.51897 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 0.5484 2.0171 0.0000 0.0000 0.3346 -8.1336 0.0000 0.0000 0.0000 -5.2335 0.0000 -5.2335 -5.2335 0.0000 BRACKET: 0.0169086 0.01744 -2.48204 -0.000334078 3.51897 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00049152 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 250 0.5437 1.9992 0.0000 0.0000 0.3355 -8.1335 0.0000 0.0000 0.0000 -5.2550 0.0000 -5.2550 -5.2550 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 0.5405 1.9843 0.0000 0.0000 0.3365 -8.1333 0.0000 0.0000 0.0000 -5.2721 0.0000 -5.2721 -5.2721 0.0000 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 0.5381 1.9636 0.0000 0.0000 0.3383 -8.1330 0.0000 0.0000 0.0000 -5.2929 0.0000 -5.2929 -5.2929 0.0000 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 0.5506 1.9584 0.0000 0.0000 0.3421 -8.1324 0.0000 0.0000 0.0000 -5.2813 0.0000 -5.2813 -5.2813 0.0000 BRACKET: 0.0289731 0.0208303 -3.0762 -1.2376 2.43834 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 0.5398 1.9564 0.0000 0.0000 0.3396 -8.1328 0.0000 0.0000 0.0000 -5.2970 0.0000 -5.2970 -5.2970 0.0000 BRACKET: 0.0193154 0.0156225 -1.2376 9.4293e-05 2.43834 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000537911 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 0.5369 1.9391 0.0000 0.0000 0.3407 -8.1334 0.0000 0.0000 0.0000 -5.3167 0.0000 -5.3167 -5.3167 0.0000 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 0.5347 1.9233 0.0000 0.0000 0.3417 -8.1340 0.0000 0.0000 0.0000 -5.3342 0.0000 -5.3342 -5.3342 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 0.5324 1.8968 0.0000 0.0000 0.3438 -8.1351 0.0000 0.0000 0.0000 -5.3622 0.0000 -5.3622 -5.3622 0.0000 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 0.5357 1.8633 0.0000 0.0000 0.3479 -8.1376 0.0000 0.0000 0.0000 -5.3906 0.0000 -5.3906 -5.3906 0.0000 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 0.5746 1.8750 0.0000 0.0000 0.3562 -8.1427 0.0000 0.0000 0.0000 -5.3368 0.0000 -5.3368 -5.3368 0.0000 BRACKET: 0.0466632 0.0538004 -3.01072 -0.64126 4.10081 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 260 0.5385 1.8588 0.0000 0.0000 0.3491 -8.1383 0.0000 0.0000 0.0000 -5.3920 0.0000 -5.3920 -5.3920 0.0000 BRACKET: 0.0311088 0.0551497 -0.64126 -0.000151225 4.10081 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000736034 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 0.5339 1.8413 0.0000 0.0000 0.3498 -8.1394 0.0000 0.0000 0.0000 -5.4143 0.0000 -5.4143 -5.4143 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 0.5306 1.8251 0.0000 0.0000 0.3506 -8.1406 0.0000 0.0000 0.0000 -5.4343 0.0000 -5.4343 -5.4343 0.0000 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 0.5272 1.7962 0.0000 0.0000 0.3521 -8.1429 0.0000 0.0000 0.0000 -5.4673 0.0000 -5.4673 -5.4673 0.0000 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 0.5341 1.7531 0.0000 0.0000 0.3552 -8.1476 0.0000 0.0000 0.0000 -5.5053 0.0000 -5.5053 -5.5053 0.0000 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 0.6024 1.7250 0.0000 0.0000 0.3613 -8.1574 0.0000 0.0000 0.0000 -5.4687 0.0000 -5.4687 -5.4687 0.0000 BRACKET: 0.0383518 0.0379258 -4.43154 -1.50163 4.3617 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 0.5446 1.7385 0.0000 0.0000 0.3567 -8.1501 0.0000 0.0000 0.0000 -5.5102 0.0000 -5.5102 -5.5102 0.0000 BRACKET: 0.0255679 0.0414709 -1.50163 -0.000247467 4.3617 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000976558 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 0.5406 1.7182 0.0000 0.0000 0.3574 -8.1519 0.0000 0.0000 0.0000 -5.5357 0.0000 -5.5357 -5.5357 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 0.5379 1.6999 0.0000 0.0000 0.3580 -8.1538 0.0000 0.0000 0.0000 -5.5580 0.0000 -5.5580 -5.5580 0.0000 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 0.5359 1.6690 0.0000 0.0000 0.3593 -8.1576 0.0000 0.0000 0.0000 -5.5934 0.0000 -5.5934 -5.5934 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 270 0.5465 1.6306 0.0000 0.0000 0.3618 -8.1652 0.0000 0.0000 0.0000 -5.6264 0.0000 -5.6264 -5.6264 0.0000 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 0.6256 1.6466 0.0000 0.0000 0.3669 -8.1810 0.0000 0.0000 0.0000 -5.5419 0.0000 -5.5419 -5.5419 0.0000 BRACKET: 0.0332663 0.0844312 -5.23882 -0.714486 8.32701 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 0.5509 1.6266 0.0000 0.0000 0.3623 -8.1668 0.0000 0.0000 0.0000 -5.6269 0.0000 -5.6269 -5.6269 0.0000 BRACKET: 0.0221775 0.0850126 -0.714486 0.190092 8.32701 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 0.5499 1.6273 0.0000 0.0000 0.3622 -8.1665 0.0000 0.0000 0.0000 -5.6270 0.0000 -5.6270 -5.6270 0.0000 BRACKET: 0.00221775 0.000625769 -0.714486 4.57046e-06 0.190092 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000814597 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 0.5465 1.6080 0.0000 0.0000 0.3624 -8.1671 0.0000 0.0000 0.0000 -5.6502 0.0000 -5.6502 -5.6502 0.0000 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 0.5437 1.5900 0.0000 0.0000 0.3626 -8.1678 0.0000 0.0000 0.0000 -5.6715 0.0000 -5.6715 -5.6715 0.0000 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 0.5400 1.5582 0.0000 0.0000 0.3629 -8.1693 0.0000 0.0000 0.0000 -5.7081 0.0000 -5.7081 -5.7081 0.0000 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 0.5400 1.5110 0.0000 0.0000 0.3637 -8.1722 0.0000 0.0000 0.0000 -5.7576 0.0000 -5.7576 -5.7576 0.0000 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 0.5700 1.4824 0.0000 0.0000 0.3651 -8.1784 0.0000 0.0000 0.0000 -5.7609 0.0000 -5.7609 -5.7609 0.0000 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 0.7527 1.6910 0.0000 0.0000 0.3680 -8.1924 0.0000 0.0000 0.0000 -5.3806 0.0000 -5.3806 -5.3806 0.0000 BRACKET: 0.0713661 0.380281 -2.82293 2.55381 13.4678 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 280 0.5507 1.4850 0.0000 0.0000 0.3645 -8.1754 0.0000 0.0000 0.0000 -5.7753 0.0000 -5.7753 -5.7753 0.0000 BRACKET: 0.0237887 0.0176856 -2.82293 -0.00242307 2.55381 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 0.5522 1.4838 0.0000 0.0000 0.3645 -8.1757 0.0000 0.0000 0.0000 -5.7751 0.0000 -5.7751 -5.7751 0.0000 BRACKET: 0.0136363 0.0176856 -2.82293 -0.00242307 0.252678 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 0.5509 1.4849 0.0000 0.0000 0.3645 -8.1754 0.0000 0.0000 0.0000 -5.7753 0.0000 -5.7753 -5.7753 0.0000 BRACKET: 0.012621 0.0176856 -2.82293 -0.00242307 0.0230815 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 0.5507 1.4850 0.0000 0.0000 0.3645 -8.1754 0.0000 0.0000 0.0000 -5.7753 0.0000 -5.7753 -5.7753 0.0000 BRACKET: 0.000112805 1.17812e-06 -0.00242307 0.00012733 0.0230815 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000780702 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 0.5484 1.4660 0.0000 0.0000 0.3650 -8.1760 0.0000 0.0000 0.0000 -5.7966 0.0000 -5.7966 -5.7966 0.0000 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 0.5467 1.4484 0.0000 0.0000 0.3655 -8.1765 0.0000 0.0000 0.0000 -5.8159 0.0000 -5.8159 -5.8159 0.0000 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 0.5453 1.4176 0.0000 0.0000 0.3666 -8.1777 0.0000 0.0000 0.0000 -5.8482 0.0000 -5.8482 -5.8482 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 0.5504 1.3729 0.0000 0.0000 0.3687 -8.1801 0.0000 0.0000 0.0000 -5.8880 0.0000 -5.8880 -5.8880 0.0000 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 0.5920 1.3512 0.0000 0.0000 0.3730 -8.1852 0.0000 0.0000 0.0000 -5.8690 0.0000 -5.8690 -5.8690 0.0000 BRACKET: 0.0344169 0.0398364 -4.9134 -2.03367 3.68488 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 0.5604 1.3549 0.0000 0.0000 0.3702 -8.1818 0.0000 0.0000 0.0000 -5.8963 0.0000 -5.8963 -5.8963 0.0000 BRACKET: 0.0229446 0.0273141 -2.03367 0.00300914 3.68488 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 290 0.5592 1.3562 0.0000 0.0000 0.3701 -8.1817 0.0000 0.0000 0.0000 -5.8962 0.0000 -5.8962 -5.8962 0.0000 BRACKET: 0.0156125 0.0273141 -0.20035 0.00300914 3.68488 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 0.5603 1.3550 0.0000 0.0000 0.3702 -8.1818 0.0000 0.0000 0.0000 -5.8963 0.0000 -5.8963 -5.8963 0.0000 BRACKET: 0.0148793 0.0273141 -0.0173237 0.00300914 3.68488 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 0.5604 1.3549 0.0000 0.0000 0.3702 -8.1818 0.0000 0.0000 0.0000 -5.8963 0.0000 -5.8963 -5.8963 0.0000 BRACKET: 8.14683e-05 6.01226e-07 -0.0173237 2.62712e-08 0.00300914 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000432735 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 0.5582 1.3436 0.0000 0.0000 0.3701 -8.1832 0.0000 0.0000 0.0000 -5.9113 0.0000 -5.9113 -5.9113 0.0000 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 0.5564 1.3329 0.0000 0.0000 0.3700 -8.1845 0.0000 0.0000 0.0000 -5.9252 0.0000 -5.9252 -5.9252 0.0000 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 0.5539 1.3136 0.0000 0.0000 0.3698 -8.1871 0.0000 0.0000 0.0000 -5.9498 0.0000 -5.9498 -5.9498 0.0000 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 0.5533 1.2834 0.0000 0.0000 0.3693 -8.1925 0.0000 0.0000 0.0000 -5.9864 0.0000 -5.9864 -5.9864 0.0000 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 0.5699 1.2563 0.0000 0.0000 0.3685 -8.2033 0.0000 0.0000 0.0000 -6.0086 0.0000 -6.0086 -6.0086 0.0000 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 0.6735 1.3346 0.0000 0.0000 0.3670 -8.2254 0.0000 0.0000 0.0000 -5.8504 0.0000 -5.8504 -5.8504 0.0000 BRACKET: 0.08602 0.158214 -1.9567 0.405679 5.10712 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 0.5654 1.2578 0.0000 0.0000 0.3686 -8.2014 0.0000 0.0000 0.0000 -6.0096 0.0000 -6.0096 -6.0096 0.0000 BRACKET: 0.0286733 0.0232174 -1.9567 0.000340691 0.405679 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000652697 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 0.000149391 s/step 1.72906e-05 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 300 0.5615 1.2460 0.0000 0.0000 0.3678 -8.2018 0.0000 0.0000 0.0000 -6.0266 0.0000 -6.0266 -6.0266 0.0000 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 0.5578 1.2347 0.0000 0.0000 0.3670 -8.2022 0.0000 0.0000 0.0000 -6.0427 0.0000 -6.0427 -6.0427 0.0000 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 0.5514 1.2142 0.0000 0.0000 0.3653 -8.2030 0.0000 0.0000 0.0000 -6.0722 0.0000 -6.0722 -6.0722 0.0000 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 0.5420 1.1806 0.0000 0.0000 0.3620 -8.2046 0.0000 0.0000 0.0000 -6.1200 0.0000 -6.1200 -6.1200 0.0000 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 0.5375 1.1439 0.0000 0.0000 0.3554 -8.2080 0.0000 0.0000 0.0000 -6.1712 0.0000 -6.1712 -6.1712 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 0.5861 1.1940 0.0000 0.0000 0.3426 -8.2154 0.0000 0.0000 0.0000 -6.0927 0.0000 -6.0927 -6.0927 0.0000 BRACKET: 0.0642401 0.0784841 -3.77904 -0.994686 4.68425 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 0.5404 1.1408 0.0000 0.0000 0.3532 -8.2093 0.0000 0.0000 0.0000 -6.1750 0.0000 -6.1750 -6.1750 0.0000 BRACKET: 0.0428268 0.0822578 -0.994686 -0.00637816 4.68425 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 0.5426 1.1410 0.0000 0.0000 0.3521 -8.2099 0.0000 0.0000 0.0000 -6.1742 0.0000 -6.1742 -6.1742 0.0000 BRACKET: 0.0110629 0.00377367 -0.994686 -0.00637816 0.458191 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 0.5406 1.1408 0.0000 0.0000 0.3530 -8.2093 0.0000 0.0000 0.0000 -6.1749 0.0000 -6.1749 -6.1749 0.0000 BRACKET: 0.00788653 0.00377367 -0.994686 -0.00637816 0.0400336 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 0.5404 1.1408 0.0000 0.0000 0.3531 -8.2093 0.0000 0.0000 0.0000 -6.1750 0.0000 -6.1750 -6.1750 0.0000 BRACKET: 0.000352932 6.09343e-06 -0.00637816 -3.64284e-07 0.0400336 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000763237 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 310 0.5373 1.1276 0.0000 0.0000 0.3524 -8.2106 0.0000 0.0000 0.0000 -6.1933 0.0000 -6.1933 -6.1933 0.0000 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 0.5346 1.1152 0.0000 0.0000 0.3517 -8.2120 0.0000 0.0000 0.0000 -6.2105 0.0000 -6.2105 -6.2105 0.0000 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 0.5303 1.0930 0.0000 0.0000 0.3502 -8.2146 0.0000 0.0000 0.0000 -6.2412 0.0000 -6.2412 -6.2412 0.0000 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 0.5261 1.0589 0.0000 0.0000 0.3472 -8.2201 0.0000 0.0000 0.0000 -6.2878 0.0000 -6.2878 -6.2878 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 0.5360 1.0310 0.0000 0.0000 0.3414 -8.2311 0.0000 0.0000 0.0000 -6.3226 0.0000 -6.3226 -6.3226 0.0000 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 0.6284 1.1372 0.0000 0.0000 0.3299 -8.2538 0.0000 0.0000 0.0000 -6.1583 0.0000 -6.1583 -6.1583 0.0000 BRACKET: 0.059719 0.164319 -3.70751 0.212137 8.04109 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 0.5339 1.0314 0.0000 0.0000 0.3420 -8.2299 0.0000 0.0000 0.0000 -6.3226 0.0000 -6.3226 -6.3226 0.0000 BRACKET: 0.0199063 0.0348089 -3.70751 -0.179552 0.212137 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 0.5349 1.0311 0.0000 0.0000 0.3417 -8.2304 0.0000 0.0000 0.0000 -6.3227 0.0000 -6.3227 -6.3227 0.0000 BRACKET: 0.00199063 0.000114357 -0.179552 1.25927e-06 0.212137 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00153119 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 0.5233 1.0122 0.0000 0.0000 0.3410 -8.2321 0.0000 0.0000 0.0000 -6.3556 0.0000 -6.3556 -6.3556 0.0000 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 0.5131 0.9955 0.0000 0.0000 0.3403 -8.2337 0.0000 0.0000 0.0000 -6.3848 0.0000 -6.3848 -6.3848 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 320 0.4972 0.9686 0.0000 0.0000 0.3389 -8.2369 0.0000 0.0000 0.0000 -6.4323 0.0000 -6.4323 -6.4323 0.0000 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 0.4830 0.9410 0.0000 0.0000 0.3360 -8.2435 0.0000 0.0000 0.0000 -6.4835 0.0000 -6.4835 -6.4835 0.0000 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 0.5248 0.9909 0.0000 0.0000 0.3304 -8.2572 0.0000 0.0000 0.0000 -6.4110 0.0000 -6.4110 -6.4110 0.0000 BRACKET: 0.0271808 0.0725095 -8.87418 -2.43653 10.44 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 0.4837 0.9397 0.0000 0.0000 0.3350 -8.2461 0.0000 0.0000 0.0000 -6.4877 0.0000 -6.4877 -6.4877 0.0000 BRACKET: 0.0181206 0.0766871 -2.43653 -9.46945e-05 10.44 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000995847 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 0.4719 0.9265 0.0000 0.0000 0.3353 -8.2473 0.0000 0.0000 0.0000 -6.5137 0.0000 -6.5137 -6.5137 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 0.4612 0.9153 0.0000 0.0000 0.3356 -8.2485 0.0000 0.0000 0.0000 -6.5364 0.0000 -6.5364 -6.5364 0.0000 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 0.4436 0.8991 0.0000 0.0000 0.3362 -8.2510 0.0000 0.0000 0.0000 -6.5721 0.0000 -6.5721 -6.5721 0.0000 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 0.4227 0.8911 0.0000 0.0000 0.3374 -8.2560 0.0000 0.0000 0.0000 -6.6047 0.0000 -6.6047 -6.6047 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 0.4389 0.9727 0.0000 0.0000 0.3398 -8.2662 0.0000 0.0000 0.0000 -6.5149 0.0000 -6.5149 -6.5149 0.0000 BRACKET: 0.0332487 0.0898957 -5.27972 -0.608019 8.71454 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 0.4209 0.8934 0.0000 0.0000 0.3376 -8.2570 0.0000 0.0000 0.0000 -6.6051 0.0000 -6.6051 -6.6051 0.0000 BRACKET: 0.0221658 0.0902088 -0.608019 0.325486 8.71454 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 330 0.4214 0.8925 0.0000 0.0000 0.3375 -8.2566 0.0000 0.0000 0.0000 -6.6052 0.0000 -6.6052 -6.6052 0.0000 BRACKET: 0.00221658 0.000438868 -0.608019 1.53484e-05 0.325486 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000776156 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 0.4125 0.8812 0.0000 0.0000 0.3376 -8.2580 0.0000 0.0000 0.0000 -6.6267 0.0000 -6.6267 -6.6267 0.0000 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 0.4043 0.8716 0.0000 0.0000 0.3376 -8.2593 0.0000 0.0000 0.0000 -6.6458 0.0000 -6.6458 -6.6458 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 0.3901 0.8573 0.0000 0.0000 0.3377 -8.2621 0.0000 0.0000 0.0000 -6.6770 0.0000 -6.6770 -6.6770 0.0000 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 0.3703 0.8488 0.0000 0.0000 0.3378 -8.2676 0.0000 0.0000 0.0000 -6.7107 0.0000 -6.7107 -6.7107 0.0000 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 0.3654 0.9115 0.0000 0.0000 0.3381 -8.2788 0.0000 0.0000 0.0000 -6.6638 0.0000 -6.6638 -6.6638 0.0000 BRACKET: 0.035086 0.0468516 -4.51142 -1.2563 5.26516 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 0.3657 0.8526 0.0000 0.0000 0.3379 -8.2697 0.0000 0.0000 0.0000 -6.7135 0.0000 -6.7135 -6.7135 0.0000 BRACKET: 0.0233907 0.0496845 -1.2563 -0.000568343 5.26516 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000779594 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 0.3589 0.8412 0.0000 0.0000 0.3378 -8.2719 0.0000 0.0000 0.0000 -6.7340 0.0000 -6.7340 -6.7340 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 0.3527 0.8313 0.0000 0.0000 0.3377 -8.2741 0.0000 0.0000 0.0000 -6.7523 0.0000 -6.7523 -6.7523 0.0000 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 0.3421 0.8160 0.0000 0.0000 0.3376 -8.2786 0.0000 0.0000 0.0000 -6.7830 0.0000 -6.7830 -6.7830 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 340 0.3276 0.8031 0.0000 0.0000 0.3372 -8.2875 0.0000 0.0000 0.0000 -6.8196 0.0000 -6.8196 -6.8196 0.0000 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 0.3265 0.8485 0.0000 0.0000 0.3363 -8.3055 0.0000 0.0000 0.0000 -6.7941 0.0000 -6.7941 -6.7941 0.0000 BRACKET: 0.0330393 0.0365947 -4.81428 -1.83114 4.13972 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 0.3234 0.8069 0.0000 0.0000 0.3369 -8.2930 0.0000 0.0000 0.0000 -6.8257 0.0000 -6.8257 -6.8257 0.0000 BRACKET: 0.0220262 0.0316005 -1.83114 -0.000337651 4.13972 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000826784 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 0.3154 0.7963 0.0000 0.0000 0.3378 -8.2958 0.0000 0.0000 0.0000 -6.8462 0.0000 -6.8462 -6.8462 0.0000 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 0.3081 0.7867 0.0000 0.0000 0.3388 -8.2986 0.0000 0.0000 0.0000 -6.8650 0.0000 -6.8650 -6.8650 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 0.2953 0.7710 0.0000 0.0000 0.3406 -8.3043 0.0000 0.0000 0.0000 -6.8974 0.0000 -6.8974 -6.8974 0.0000 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 0.2772 0.7528 0.0000 0.0000 0.3442 -8.3156 0.0000 0.0000 0.0000 -6.9414 0.0000 -6.9414 -6.9414 0.0000 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 0.2706 0.7697 0.0000 0.0000 0.3513 -8.3386 0.0000 0.0000 0.0000 -6.9469 0.0000 -6.9469 -6.9469 0.0000 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 0.3748 1.0166 0.0000 0.0000 0.3651 -8.3853 0.0000 0.0000 0.0000 -6.6287 0.0000 -6.6287 -6.6287 0.0000 BRACKET: 0.0620059 0.318191 -2.9283 2.39425 12.9897 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 0.2687 0.7533 0.0000 0.0000 0.3481 -8.3282 0.0000 0.0000 0.0000 -6.9581 0.0000 -6.9581 -6.9581 0.0000 BRACKET: 0.0206686 0.0166325 -2.9283 0.000819518 2.39425 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000865765 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 350 0.2610 0.7434 0.0000 0.0000 0.3492 -8.3322 0.0000 0.0000 0.0000 -6.9785 0.0000 -6.9785 -6.9785 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 0.2539 0.7346 0.0000 0.0000 0.3503 -8.3363 0.0000 0.0000 0.0000 -6.9975 0.0000 -6.9975 -6.9975 0.0000 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 0.2410 0.7201 0.0000 0.0000 0.3525 -8.3443 0.0000 0.0000 0.0000 -7.0307 0.0000 -7.0307 -7.0307 0.0000 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 0.2215 0.7037 0.0000 0.0000 0.3569 -8.3605 0.0000 0.0000 0.0000 -7.0784 0.0000 -7.0784 -7.0784 0.0000 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 0.2068 0.7215 0.0000 0.0000 0.3656 -8.3931 0.0000 0.0000 0.0000 -7.0993 0.0000 -7.0993 -7.0993 0.0000 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 0.2734 0.9589 0.0000 0.0000 0.3824 -8.4591 0.0000 0.0000 0.0000 -6.8443 0.0000 -6.8443 -6.8443 0.0000 BRACKET: 0.0589714 0.254965 -3.58953 1.45909 11.4989 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 0.2077 0.7094 0.0000 0.0000 0.3631 -8.3837 0.0000 0.0000 0.0000 -7.1035 0.0000 -7.1035 -7.1035 0.0000 BRACKET: 0.0196571 0.0250585 -3.58953 0.00105555 1.45909 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 0.2084 0.7073 0.0000 0.0000 0.3625 -8.3813 0.0000 0.0000 0.0000 -7.1032 0.0000 -7.1032 -7.1032 0.0000 BRACKET: 0.00708193 0.004151 -0.357563 0.00105555 1.45909 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 0.2078 0.7092 0.0000 0.0000 0.3630 -8.3834 0.0000 0.0000 0.0000 -7.1035 0.0000 -7.1035 -7.1035 0.0000 BRACKET: 0.00582441 0.004151 -0.0348019 0.00105555 1.45909 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 0.2077 0.7094 0.0000 0.0000 0.3631 -8.3836 0.0000 0.0000 0.0000 -7.1035 0.0000 -7.1035 -7.1035 0.0000 BRACKET: 0.00569866 0.004151 -0.00253015 0.00105555 1.45909 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 360 0.2077 0.7094 0.0000 0.0000 0.3631 -8.3837 0.0000 0.0000 0.0000 -7.1035 0.0000 -7.1035 -7.1035 0.0000 BRACKET: 1.39724e-05 1.24727e-08 -0.00253015 1.39926e-09 0.00105555 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00112849 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 0.2007 0.6971 0.0000 0.0000 0.3642 -8.3881 0.0000 0.0000 0.0000 -7.1261 0.0000 -7.1261 -7.1261 0.0000 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 0.1943 0.6864 0.0000 0.0000 0.3653 -8.3925 0.0000 0.0000 0.0000 -7.1465 0.0000 -7.1465 -7.1465 0.0000 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 0.1836 0.6697 0.0000 0.0000 0.3676 -8.4014 0.0000 0.0000 0.0000 -7.1805 0.0000 -7.1805 -7.1805 0.0000 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 0.1705 0.6555 0.0000 0.0000 0.3721 -8.4193 0.0000 0.0000 0.0000 -7.2211 0.0000 -7.2211 -7.2211 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 0.1772 0.7040 0.0000 0.0000 0.3809 -8.4552 0.0000 0.0000 0.0000 -7.1931 0.0000 -7.1931 -7.1931 0.0000 BRACKET: 0.0253186 0.0406411 -6.97284 -2.65778 5.98177 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 0.1679 0.6595 0.0000 0.0000 0.3748 -8.4303 0.0000 0.0000 0.0000 -7.2280 0.0000 -7.2280 -7.2280 0.0000 BRACKET: 0.0168791 0.0349392 -2.65778 -0.000702148 5.98177 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000775171 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 0.1606 0.6497 0.0000 0.0000 0.3761 -8.4330 0.0000 0.0000 0.0000 -7.2466 0.0000 -7.2466 -7.2466 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 0.1540 0.6409 0.0000 0.0000 0.3774 -8.4357 0.0000 0.0000 0.0000 -7.2634 0.0000 -7.2634 -7.2634 0.0000 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 0.1428 0.6264 0.0000 0.0000 0.3800 -8.4412 0.0000 0.0000 0.0000 -7.2920 0.0000 -7.2920 -7.2920 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 370 0.1282 0.6099 0.0000 0.0000 0.3852 -8.4522 0.0000 0.0000 0.0000 -7.3288 0.0000 -7.3288 -7.3288 0.0000 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 0.1311 0.6267 0.0000 0.0000 0.3956 -8.4745 0.0000 0.0000 0.0000 -7.3211 0.0000 -7.3211 -7.3211 0.0000 BRACKET: 0.0299878 0.0368521 -5.04297 -2.32972 3.11052 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 0.1243 0.6090 0.0000 0.0000 0.3897 -8.4617 0.0000 0.0000 0.0000 -7.3388 0.0000 -7.3388 -7.3388 0.0000 BRACKET: 0.0199918 0.0177588 -2.32972 -0.00093974 3.11052 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 0.1243 0.6098 0.0000 0.0000 0.3903 -8.4630 0.0000 0.0000 0.0000 -7.3387 0.0000 -7.3387 -7.3387 0.0000 BRACKET: 0.00970868 0.00998472 -2.32972 -0.00093974 0.309934 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 0.1243 0.6090 0.0000 0.0000 0.3897 -8.4619 0.0000 0.0000 0.0000 -7.3388 0.0000 -7.3388 -7.3388 0.0000 BRACKET: 0.00868037 0.00998472 -2.32972 -0.00093974 0.0301449 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 0.1243 0.6090 0.0000 0.0000 0.3897 -8.4617 0.0000 0.0000 0.0000 -7.3388 0.0000 -7.3388 -7.3388 0.0000 BRACKET: 0.00857753 0.00998472 -2.32972 -0.00093974 0.0021687 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 0.1243 0.6090 0.0000 0.0000 0.3897 -8.4617 0.0000 0.0000 0.0000 -7.3388 0.0000 -7.3388 -7.3388 0.0000 BRACKET: 1.14257e-05 8.6439e-09 -0.00093974 1.23797e-09 0.0021687 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000772558 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 0.1178 0.6002 0.0000 0.0000 0.3909 -8.4654 0.0000 0.0000 0.0000 -7.3564 0.0000 -7.3564 -7.3564 0.0000 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 0.1120 0.5925 0.0000 0.0000 0.3921 -8.4690 0.0000 0.0000 0.0000 -7.3724 0.0000 -7.3724 -7.3724 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 0.1020 0.5802 0.0000 0.0000 0.3945 -8.4762 0.0000 0.0000 0.0000 -7.3995 0.0000 -7.3995 -7.3995 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 380 0.0890 0.5681 0.0000 0.0000 0.3994 -8.4908 0.0000 0.0000 0.0000 -7.4343 0.0000 -7.4343 -7.4343 0.0000 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 0.0910 0.5944 0.0000 0.0000 0.4090 -8.5201 0.0000 0.0000 0.0000 -7.4257 0.0000 -7.4257 -7.4257 0.0000 BRACKET: 0.0286166 0.0347387 -5.00413 -2.27882 3.18355 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 0.0853 0.5709 0.0000 0.0000 0.4034 -8.5030 0.0000 0.0000 0.0000 -7.4434 0.0000 -7.4434 -7.4434 0.0000 BRACKET: 0.0190778 0.017683 -2.27882 -0.000821617 3.18355 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 0.0853 0.5722 0.0000 0.0000 0.4039 -8.5047 0.0000 0.0000 0.0000 -7.4432 0.0000 -7.4432 -7.4432 0.0000 BRACKET: 0.00907429 0.00907798 -2.27882 -0.000821617 0.317373 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 0.0853 0.5710 0.0000 0.0000 0.4034 -8.5032 0.0000 0.0000 0.0000 -7.4434 0.0000 -7.4434 -7.4434 0.0000 BRACKET: 0.00807395 0.00907798 -2.27882 -0.000821617 0.0309955 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 0.0853 0.5709 0.0000 0.0000 0.4034 -8.5030 0.0000 0.0000 0.0000 -7.4434 0.0000 -7.4434 -7.4434 0.0000 BRACKET: 0.00797391 0.00907798 -2.27882 -0.000821617 0.00236007 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 0.0853 0.5709 0.0000 0.0000 0.4034 -8.5030 0.0000 0.0000 0.0000 -7.4434 0.0000 -7.4434 -7.4434 0.0000 BRACKET: 1.1115e-05 9.72901e-09 -0.000821617 -7.10306e-10 0.00236007 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000632982 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 0.0817 0.5617 0.0000 0.0000 0.4044 -8.5067 0.0000 0.0000 0.0000 -7.4589 0.0000 -7.4589 -7.4589 0.0000 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 0.0784 0.5534 0.0000 0.0000 0.4055 -8.5105 0.0000 0.0000 0.0000 -7.4731 0.0000 -7.4731 -7.4731 0.0000 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 0.0732 0.5392 0.0000 0.0000 0.4076 -8.5180 0.0000 0.0000 0.0000 -7.4980 0.0000 -7.4980 -7.4980 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 390 0.0677 0.5206 0.0000 0.0000 0.4118 -8.5330 0.0000 0.0000 0.0000 -7.5329 0.0000 -7.5329 -7.5329 0.0000 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 0.0765 0.5229 0.0000 0.0000 0.4202 -8.5632 0.0000 0.0000 0.0000 -7.5437 0.0000 -7.5437 -7.5437 0.0000 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 0.1721 0.6857 0.0000 0.0000 0.4367 -8.6244 0.0000 0.0000 0.0000 -7.3299 0.0000 -7.3299 -7.3299 0.0000 BRACKET: 0.0611322 0.213731 -2.45904 1.39956 9.0813 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 0.0702 0.5160 0.0000 0.0000 0.4171 -8.5522 0.0000 0.0000 0.0000 -7.5488 0.0000 -7.5488 -7.5488 0.0000 BRACKET: 0.0203774 0.0159526 -2.45904 0.000662249 1.39956 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 0.0695 0.5155 0.0000 0.0000 0.4166 -8.5503 0.0000 0.0000 0.0000 -7.5487 0.0000 -7.5487 -7.5487 0.0000 BRACKET: 0.00869322 0.00517827 -0.245088 0.000662249 1.39956 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 0.0702 0.5159 0.0000 0.0000 0.4171 -8.5520 0.0000 0.0000 0.0000 -7.5488 0.0000 -7.5488 -7.5488 0.0000 BRACKET: 0.0075248 0.00517827 -0.0239105 0.000662249 1.39956 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 0.0702 0.5160 0.0000 0.0000 0.4171 -8.5522 0.0000 0.0000 0.0000 -7.5488 0.0000 -7.5488 -7.5488 0.0000 BRACKET: 0.00740795 0.00517827 -0.00179501 0.000662249 1.39956 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 0.0702 0.5160 0.0000 0.0000 0.4171 -8.5522 0.0000 0.0000 0.0000 -7.5488 0.0000 -7.5488 -7.5488 0.0000 BRACKET: 1.29824e-05 8.51156e-09 -0.00179501 2.16496e-09 0.000662249 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000579892 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 0.0672 0.5081 0.0000 0.0000 0.4180 -8.5557 0.0000 0.0000 0.0000 -7.5625 0.0000 -7.5625 -7.5625 0.0000 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 0.0650 0.5015 0.0000 0.0000 0.4188 -8.5593 0.0000 0.0000 0.0000 -7.5740 0.0000 -7.5740 -7.5740 0.0000 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 0.000156412 s/step 1.81033e-05 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 400 0.0633 0.4924 0.0000 0.0000 0.4204 -8.5664 0.0000 0.0000 0.0000 -7.5904 0.0000 -7.5904 -7.5904 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 400 WRITING COORDINATES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 0.0701 0.4899 0.0000 0.0000 0.4237 -8.5807 0.0000 0.0000 0.0000 -7.5970 0.0000 -7.5970 -7.5970 0.0000 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 0.1252 0.5483 0.0000 0.0000 0.4302 -8.6094 0.0000 0.0000 0.0000 -7.5058 0.0000 -7.5058 -7.5058 0.0000 BRACKET: 0.0305282 0.0912611 -2.36735 1.06052 7.90526 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 0.0665 0.4884 0.0000 0.0000 0.4227 -8.5763 0.0000 0.0000 0.0000 -7.5987 0.0000 -7.5987 -7.5987 0.0000 BRACKET: 0.0101761 0.00831621 -2.36735 0.000203559 1.06052 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000207735 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 0.0665 0.4820 0.0000 0.0000 0.4232 -8.5778 0.0000 0.0000 0.0000 -7.6061 0.0000 -7.6061 -7.6061 0.0000 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 0.0670 0.4765 0.0000 0.0000 0.4237 -8.5793 0.0000 0.0000 0.0000 -7.6122 0.0000 -7.6122 -7.6122 0.0000 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 0.0692 0.4683 0.0000 0.0000 0.4248 -8.5825 0.0000 0.0000 0.0000 -7.6202 0.0000 -7.6202 -7.6202 0.0000 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 0.0786 0.4633 0.0000 0.0000 0.4269 -8.5887 0.0000 0.0000 0.0000 -7.6198 0.0000 -7.6198 -7.6198 0.0000 BRACKET: 0.0233633 0.00799883 -1.37725 -0.67692 0.724425 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 0.0729 0.4640 0.0000 0.0000 0.4258 -8.5855 0.0000 0.0000 0.0000 -7.6227 0.0000 -7.6227 -7.6227 0.0000 BRACKET: 0.0155755 0.00291582 -0.67692 -4.07523e-05 0.724425 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000161691 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 0.0739 0.4584 0.0000 0.0000 0.4258 -8.5863 0.0000 0.0000 0.0000 -7.6282 0.0000 -7.6282 -7.6282 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 410 0.0752 0.4535 0.0000 0.0000 0.4257 -8.5872 0.0000 0.0000 0.0000 -7.6328 0.0000 -7.6328 -7.6328 0.0000 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 0.0788 0.4457 0.0000 0.0000 0.4257 -8.5890 0.0000 0.0000 0.0000 -7.6387 0.0000 -7.6387 -7.6387 0.0000 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 0.0899 0.4388 0.0000 0.0000 0.4255 -8.5925 0.0000 0.0000 0.0000 -7.6383 0.0000 -7.6383 -7.6383 0.0000 BRACKET: 0.0224667 0.00594688 -1.06837 -0.519812 0.577344 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 0.0835 0.4410 0.0000 0.0000 0.4256 -8.5906 0.0000 0.0000 0.0000 -7.6406 0.0000 -7.6406 -7.6406 0.0000 BRACKET: 0.0149778 0.00227516 -0.519812 -2.44648e-06 0.577344 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000108808 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 0.0831 0.4383 0.0000 0.0000 0.4251 -8.5912 0.0000 0.0000 0.0000 -7.6447 0.0000 -7.6447 -7.6447 0.0000 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 0.0829 0.4359 0.0000 0.0000 0.4247 -8.5918 0.0000 0.0000 0.0000 -7.6483 0.0000 -7.6483 -7.6483 0.0000 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 0.0831 0.4321 0.0000 0.0000 0.4238 -8.5930 0.0000 0.0000 0.0000 -7.6540 0.0000 -7.6540 -7.6540 0.0000 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 0.0854 0.4290 0.0000 0.0000 0.4220 -8.5953 0.0000 0.0000 0.0000 -7.6589 0.0000 -7.6589 -7.6589 0.0000 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 0.0980 0.4401 0.0000 0.0000 0.4184 -8.6001 0.0000 0.0000 0.0000 -7.6436 0.0000 -7.6436 -7.6436 0.0000 BRACKET: 0.0485946 0.0153284 -0.567299 -0.0468689 0.992935 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 0.0862 0.4291 0.0000 0.0000 0.4216 -8.5958 0.0000 0.0000 0.0000 -7.6589 0.0000 -7.6589 -7.6589 0.0000 BRACKET: 0.0194379 0.00497374 -0.567299 -0.0468689 0.057175 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 420 0.0857 0.4290 0.0000 0.0000 0.4218 -8.5955 0.0000 0.0000 0.0000 -7.6590 0.0000 -7.6590 -7.6590 0.0000 BRACKET: 0.00323964 5.08957e-05 -0.0468689 6.8568e-07 0.057175 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000150079 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 0.0844 0.4263 0.0000 0.0000 0.4216 -8.5958 0.0000 0.0000 0.0000 -7.6635 0.0000 -7.6635 -7.6635 0.0000 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 0.0831 0.4238 0.0000 0.0000 0.4214 -8.5960 0.0000 0.0000 0.0000 -7.6677 0.0000 -7.6677 -7.6677 0.0000 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 0.0809 0.4195 0.0000 0.0000 0.4210 -8.5965 0.0000 0.0000 0.0000 -7.6751 0.0000 -7.6751 -7.6751 0.0000 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 0.0777 0.4135 0.0000 0.0000 0.4202 -8.5975 0.0000 0.0000 0.0000 -7.6861 0.0000 -7.6861 -7.6861 0.0000 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 0.0760 0.4121 0.0000 0.0000 0.4186 -8.5994 0.0000 0.0000 0.0000 -7.6927 0.0000 -7.6927 -7.6927 0.0000 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 0.0920 0.4520 0.0000 0.0000 0.4153 -8.6034 0.0000 0.0000 0.0000 -7.6441 0.0000 -7.6441 -7.6441 0.0000 BRACKET: 0.0747335 0.0485479 -0.67702 0.147984 1.80167 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 0.0759 0.4113 0.0000 0.0000 0.4189 -8.5991 0.0000 0.0000 0.0000 -7.6930 0.0000 -7.6930 -7.6930 0.0000 BRACKET: 0.0249112 0.00692242 -0.67702 -5.37778e-05 0.147984 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000250289 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 0.0741 0.4078 0.0000 0.0000 0.4187 -8.5999 0.0000 0.0000 0.0000 -7.6993 0.0000 -7.6993 -7.6993 0.0000 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 0.0725 0.4048 0.0000 0.0000 0.4185 -8.6007 0.0000 0.0000 0.0000 -7.7048 0.0000 -7.7048 -7.7048 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 430 0.0702 0.4004 0.0000 0.0000 0.4182 -8.6024 0.0000 0.0000 0.0000 -7.7135 0.0000 -7.7135 -7.7135 0.0000 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 0.0684 0.3978 0.0000 0.0000 0.4176 -8.6057 0.0000 0.0000 0.0000 -7.7218 0.0000 -7.7218 -7.7218 0.0000 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 0.0766 0.4175 0.0000 0.0000 0.4162 -8.6123 0.0000 0.0000 0.0000 -7.7020 0.0000 -7.7020 -7.7020 0.0000 BRACKET: 0.0318529 0.019859 -1.35706 -0.211047 2.08155 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 0.0685 0.3983 0.0000 0.0000 0.4174 -8.6063 0.0000 0.0000 0.0000 -7.7220 0.0000 -7.7220 -7.7220 0.0000 BRACKET: 0.0212353 0.0200638 -0.211047 0.0181785 2.08155 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 0.0685 0.3983 0.0000 0.0000 0.4175 -8.6063 0.0000 0.0000 0.0000 -7.7220 0.0000 -7.7220 -7.7220 0.0000 BRACKET: 0.00212353 0.000206209 -0.211047 -0.00474437 0.0181785 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 0.0685 0.3983 0.0000 0.0000 0.4175 -8.6063 0.0000 0.0000 0.0000 -7.7220 0.0000 -7.7220 -7.7220 0.0000 BRACKET: 0.000212353 1.53065e-06 -0.00474437 -3.58255e-09 0.0181785 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000231966 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 0.0674 0.3943 0.0000 0.0000 0.4175 -8.6073 0.0000 0.0000 0.0000 -7.7281 0.0000 -7.7281 -7.7281 0.0000 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 0.0665 0.3907 0.0000 0.0000 0.4175 -8.6082 0.0000 0.0000 0.0000 -7.7336 0.0000 -7.7336 -7.7336 0.0000 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 0.0653 0.3845 0.0000 0.0000 0.4175 -8.6102 0.0000 0.0000 0.0000 -7.7429 0.0000 -7.7429 -7.7429 0.0000 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 0.0654 0.3768 0.0000 0.0000 0.4176 -8.6142 0.0000 0.0000 0.0000 -7.7544 0.0000 -7.7544 -7.7544 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 440 0.0758 0.3791 0.0000 0.0000 0.4176 -8.6221 0.0000 0.0000 0.0000 -7.7495 0.0000 -7.7495 -7.7495 0.0000 BRACKET: 0.0329949 0.0115332 -1.47232 -0.624951 1.06989 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 0.0677 0.3749 0.0000 0.0000 0.4176 -8.6171 0.0000 0.0000 0.0000 -7.7570 0.0000 -7.7570 -7.7570 0.0000 BRACKET: 0.0219966 0.00742789 -0.624951 -8.42486e-06 1.06989 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000189771 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 0.0661 0.3720 0.0000 0.0000 0.4179 -8.6180 0.0000 0.0000 0.0000 -7.7621 0.0000 -7.7621 -7.7621 0.0000 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 0.0648 0.3696 0.0000 0.0000 0.4182 -8.6190 0.0000 0.0000 0.0000 -7.7664 0.0000 -7.7664 -7.7664 0.0000 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 0.0632 0.3661 0.0000 0.0000 0.4188 -8.6209 0.0000 0.0000 0.0000 -7.7727 0.0000 -7.7727 -7.7727 0.0000 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 0.0643 0.3643 0.0000 0.0000 0.4200 -8.6247 0.0000 0.0000 0.0000 -7.7761 0.0000 -7.7761 -7.7761 0.0000 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 0.0827 0.3816 0.0000 0.0000 0.4223 -8.6323 0.0000 0.0000 0.0000 -7.7457 0.0000 -7.7457 -7.7457 0.0000 BRACKET: 0.0347267 0.0304183 -0.827265 0.243264 2.38461 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 0.0635 0.3641 0.0000 0.0000 0.4197 -8.6238 0.0000 0.0000 0.0000 -7.7764 0.0000 -7.7764 -7.7764 0.0000 BRACKET: 0.0115756 0.00370009 -0.827265 -4.48607e-06 0.243264 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000120099 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 0.0619 0.3623 0.0000 0.0000 0.4197 -8.6242 0.0000 0.0000 0.0000 -7.7803 0.0000 -7.7803 -7.7803 0.0000 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 0.0604 0.3608 0.0000 0.0000 0.4197 -8.6245 0.0000 0.0000 0.0000 -7.7837 0.0000 -7.7837 -7.7837 0.0000 PRESSURE: 450 0 0 0 0 0 0 0 0 0 GPRESSURE: 450 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 450 0.0581 0.3585 0.0000 0.0000 0.4196 -8.6253 0.0000 0.0000 0.0000 -7.7891 0.0000 -7.7891 -7.7891 0.0000 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 0.0558 0.3567 0.0000 0.0000 0.4195 -8.6268 0.0000 0.0000 0.0000 -7.7948 0.0000 -7.7948 -7.7948 0.0000 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 0.0610 0.3646 0.0000 0.0000 0.4192 -8.6299 0.0000 0.0000 0.0000 -7.7850 0.0000 -7.7850 -7.7850 0.0000 BRACKET: 0.0404816 0.00975478 -0.680122 -0.159306 0.88218 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 0.0558 0.3569 0.0000 0.0000 0.4195 -8.6273 0.0000 0.0000 0.0000 -7.7951 0.0000 -7.7951 -7.7951 0.0000 BRACKET: 0.0269877 0.0100836 -0.159306 7.49576e-06 0.88218 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00015276 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 0.0550 0.3540 0.0000 0.0000 0.4193 -8.6275 0.0000 0.0000 0.0000 -7.7992 0.0000 -7.7992 -7.7992 0.0000 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 0.0543 0.3512 0.0000 0.0000 0.4192 -8.6277 0.0000 0.0000 0.0000 -7.8030 0.0000 -7.8030 -7.8030 0.0000 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 0.0533 0.3463 0.0000 0.0000 0.4189 -8.6281 0.0000 0.0000 0.0000 -7.8097 0.0000 -7.8097 -7.8097 0.0000 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 0.0523 0.3387 0.0000 0.0000 0.4183 -8.6290 0.0000 0.0000 0.0000 -7.8198 0.0000 -7.8198 -7.8198 0.0000 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 0.0549 0.3325 0.0000 0.0000 0.4170 -8.6308 0.0000 0.0000 0.0000 -7.8264 0.0000 -7.8264 -7.8264 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 0.0788 0.3561 0.0000 0.0000 0.4145 -8.6346 0.0000 0.0000 0.0000 -7.7851 0.0000 -7.7851 -7.7851 0.0000 BRACKET: 0.0662819 0.0412894 -0.708062 0.112537 1.75701 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 460 0.0542 0.3326 0.0000 0.0000 0.4172 -8.6306 0.0000 0.0000 0.0000 -7.8266 0.0000 -7.8266 -7.8266 0.0000 BRACKET: 0.022094 0.00675111 -0.708062 -3.90994e-05 0.112537 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000222337 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 0.0538 0.3289 0.0000 0.0000 0.4168 -8.6309 0.0000 0.0000 0.0000 -7.8314 0.0000 -7.8314 -7.8314 0.0000 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 0.0536 0.3255 0.0000 0.0000 0.4164 -8.6312 0.0000 0.0000 0.0000 -7.8358 0.0000 -7.8358 -7.8358 0.0000 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 0.0535 0.3195 0.0000 0.0000 0.4157 -8.6319 0.0000 0.0000 0.0000 -7.8432 0.0000 -7.8432 -7.8432 0.0000 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 0.0554 0.3112 0.0000 0.0000 0.4141 -8.6332 0.0000 0.0000 0.0000 -7.8526 0.0000 -7.8526 -7.8526 0.0000 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 0.0664 0.3089 0.0000 0.0000 0.4110 -8.6360 0.0000 0.0000 0.0000 -7.8496 0.0000 -7.8496 -7.8496 0.0000 BRACKET: 0.027322 0.00939271 -1.42892 -0.633608 0.959663 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 0.0586 0.3080 0.0000 0.0000 0.4129 -8.6343 0.0000 0.0000 0.0000 -7.8549 0.0000 -7.8549 -7.8549 0.0000 BRACKET: 0.0182146 0.00526074 -0.633608 -0.000190278 0.959663 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000203442 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 0.0587 0.3042 0.0000 0.0000 0.4126 -8.6349 0.0000 0.0000 0.0000 -7.8595 0.0000 -7.8595 -7.8595 0.0000 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 0.0589 0.3007 0.0000 0.0000 0.4123 -8.6354 0.0000 0.0000 0.0000 -7.8636 0.0000 -7.8636 -7.8636 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 0.0599 0.2947 0.0000 0.0000 0.4116 -8.6365 0.0000 0.0000 0.0000 -7.8703 0.0000 -7.8703 -7.8703 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 470 0.0638 0.2866 0.0000 0.0000 0.4104 -8.6388 0.0000 0.0000 0.0000 -7.8780 0.0000 -7.8780 -7.8780 0.0000 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 0.0791 0.2862 0.0000 0.0000 0.4079 -8.6433 0.0000 0.0000 0.0000 -7.8701 0.0000 -7.8701 -7.8701 0.0000 BRACKET: 0.0284295 0.00790754 -1.21852 -0.401389 1.23669 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 0.0666 0.2846 0.0000 0.0000 0.4098 -8.6399 0.0000 0.0000 0.0000 -7.8789 0.0000 -7.8789 -7.8789 0.0000 BRACKET: 0.018953 0.00884082 -0.401389 -0.000264683 1.23669 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 0.0676 0.2842 0.0000 0.0000 0.4096 -8.6402 0.0000 0.0000 0.0000 -7.8788 0.0000 -7.8788 -7.8788 0.0000 BRACKET: 0.00607725 0.000933285 -0.401389 -0.000264683 0.123298 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 0.0667 0.2845 0.0000 0.0000 0.4098 -8.6399 0.0000 0.0000 0.0000 -7.8789 0.0000 -7.8789 -7.8789 0.0000 BRACKET: 0.00478968 0.000933285 -0.401389 -0.000264683 0.0120903 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 0.0666 0.2845 0.0000 0.0000 0.4098 -8.6399 0.0000 0.0000 0.0000 -7.8789 0.0000 -7.8789 -7.8789 0.0000 BRACKET: 0.00466093 0.000933285 -0.401389 -0.000264683 0.000970801 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 0.0666 0.2846 0.0000 0.0000 0.4098 -8.6399 0.0000 0.0000 0.0000 -7.8789 0.0000 -7.8789 -7.8789 0.0000 BRACKET: 1.43064e-05 5.4566e-09 -0.000264683 3.67493e-10 0.000970801 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000170456 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 0.0667 0.2816 0.0000 0.0000 0.4096 -8.6409 0.0000 0.0000 0.0000 -7.8830 0.0000 -7.8830 -7.8830 0.0000 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 0.0669 0.2788 0.0000 0.0000 0.4094 -8.6419 0.0000 0.0000 0.0000 -7.8869 0.0000 -7.8869 -7.8869 0.0000 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 0.0674 0.2737 0.0000 0.0000 0.4089 -8.6439 0.0000 0.0000 0.0000 -7.8938 0.0000 -7.8938 -7.8938 0.0000 PRESSURE: 480 0 0 0 0 0 0 0 0 0 GPRESSURE: 480 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 480 0.0695 0.2659 0.0000 0.0000 0.4081 -8.6479 0.0000 0.0000 0.0000 -7.9044 0.0000 -7.9044 -7.9044 0.0000 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 0.0774 0.2595 0.0000 0.0000 0.4063 -8.6560 0.0000 0.0000 0.0000 -7.9129 0.0000 -7.9129 -7.9129 0.0000 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 0.1079 0.2833 0.0000 0.0000 0.4027 -8.6724 0.0000 0.0000 0.0000 -7.8786 0.0000 -7.8786 -7.8786 0.0000 BRACKET: 0.059866 0.0343043 -0.850991 0.00352295 1.71654 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 0.0764 0.2596 0.0000 0.0000 0.4065 -8.6552 0.0000 0.0000 0.0000 -7.9128 0.0000 -7.9128 -7.9128 0.0000 BRACKET: 0.0419062 0.0343043 -0.0819792 0.00352295 1.71654 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 0.0773 0.2595 0.0000 0.0000 0.4063 -8.6560 0.0000 0.0000 0.0000 -7.9129 0.0000 -7.9129 -7.9129 0.0000 BRACKET: 0.0401102 0.0343043 -0.00502781 0.00352295 1.71654 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 0.0773 0.2595 0.0000 0.0000 0.4063 -8.6560 0.0000 0.0000 0.0000 -7.9129 0.0000 -7.9129 -7.9129 0.0000 BRACKET: 0.000199553 2.94974e-07 -0.00502781 -6.49211e-09 0.00352295 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000248331 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 0.0731 0.2531 0.0000 0.0000 0.4062 -8.6571 0.0000 0.0000 0.0000 -7.9246 0.0000 -7.9246 -7.9246 0.0000 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 0.0753 0.2665 0.0000 0.0000 0.4061 -8.6581 0.0000 0.0000 0.0000 -7.9103 0.0000 -7.9103 -7.9103 0.0000 BRACKET: 0.02 0.0143331 -2.48331 0.128016 2.73846 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 0.0733 0.2528 0.0000 0.0000 0.4062 -8.6570 0.0000 0.0000 0.0000 -7.9246 0.0000 -7.9246 -7.9246 0.0000 BRACKET: 0.011 0.0143331 -0.133077 0.128016 2.73846 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 0.0732 0.2530 0.0000 0.0000 0.4062 -8.6570 0.0000 0.0000 0.0000 -7.9247 0.0000 -7.9247 -7.9247 0.0000 BRACKET: 0.001 3.3914e-05 -0.133077 3.82726e-07 0.128016 NEW SEARCH DIRECTION INITIAL STEP: 0.005 GRADIENT TOLERANCE: 4.29441e-05 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 490 0.0726 0.2521 0.0000 0.0000 0.4064 -8.6574 0.0000 0.0000 0.0000 -7.9263 0.0000 -7.9263 -7.9263 0.0000 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 0.0721 0.2514 0.0000 0.0000 0.4066 -8.6578 0.0000 0.0000 0.0000 -7.9277 0.0000 -7.9277 -7.9277 0.0000 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 0.0714 0.2504 0.0000 0.0000 0.4070 -8.6586 0.0000 0.0000 0.0000 -7.9298 0.0000 -7.9298 -7.9298 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 0.0709 0.2503 0.0000 0.0000 0.4079 -8.6602 0.0000 0.0000 0.0000 -7.9311 0.0000 -7.9311 -7.9311 0.0000 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 0.0738 0.2576 0.0000 0.0000 0.4095 -8.6634 0.0000 0.0000 0.0000 -7.9225 0.0000 -7.9225 -7.9225 0.0000 BRACKET: 0.0486858 0.00856506 -0.198319 0.0327913 0.494977 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 0.0709 0.2502 0.0000 0.0000 0.4077 -8.6600 0.0000 0.0000 0.0000 -7.9312 0.0000 -7.9312 -7.9312 0.0000 BRACKET: 0.0162286 0.00138088 -0.198319 4.3556e-07 0.0327913 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.83358e-05 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 0.0705 0.2487 0.0000 0.0000 0.4082 -8.6606 0.0000 0.0000 0.0000 -7.9332 0.0000 -7.9332 -7.9332 0.0000 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 0.0702 0.2475 0.0000 0.0000 0.4087 -8.6613 0.0000 0.0000 0.0000 -7.9349 0.0000 -7.9349 -7.9349 0.0000 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 0.0701 0.2458 0.0000 0.0000 0.4097 -8.6625 0.0000 0.0000 0.0000 -7.9369 0.0000 -7.9369 -7.9369 0.0000 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 0.0716 0.2456 0.0000 0.0000 0.4117 -8.6651 0.0000 0.0000 0.0000 -7.9363 0.0000 -7.9363 -7.9363 0.0000 BRACKET: 0.0280628 0.00208738 -0.309875 -0.136426 0.210368 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 0.000869508 s/step 0.000100637 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 500 0.0704 0.2452 0.0000 0.0000 0.4105 -8.6636 0.0000 0.0000 0.0000 -7.9374 0.0000 -7.9374 -7.9374 0.0000 BRACKET: 0.0187086 0.00119385 -0.136426 7.40369e-06 0.210368 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.94481e-05 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 0.0703 0.2437 0.0000 0.0000 0.4109 -8.6643 0.0000 0.0000 0.0000 -7.9394 0.0000 -7.9394 -7.9394 0.0000 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 0.0702 0.2424 0.0000 0.0000 0.4113 -8.6650 0.0000 0.0000 0.0000 -7.9411 0.0000 -7.9411 -7.9411 0.0000 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 0.0704 0.2404 0.0000 0.0000 0.4121 -8.6664 0.0000 0.0000 0.0000 -7.9434 0.0000 -7.9434 -7.9434 0.0000 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 0.0722 0.2391 0.0000 0.0000 0.4137 -8.6692 0.0000 0.0000 0.0000 -7.9442 0.0000 -7.9442 -7.9442 0.0000 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 0.0808 0.2468 0.0000 0.0000 0.4169 -8.6748 0.0000 0.0000 0.0000 -7.9304 0.0000 -7.9304 -7.9304 0.0000 BRACKET: 0.0515461 0.013791 -0.195701 0.102907 0.699623 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 0.0714 0.2392 0.0000 0.0000 0.4131 -8.6682 0.0000 0.0000 0.0000 -7.9445 0.0000 -7.9445 -7.9445 0.0000 BRACKET: 0.017182 0.00110169 -0.195701 9.42093e-06 0.102907 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.3585e-05 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 0.0712 0.2378 0.0000 0.0000 0.4137 -8.6685 0.0000 0.0000 0.0000 -7.9459 0.0000 -7.9459 -7.9459 0.0000 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 0.0711 0.2365 0.0000 0.0000 0.4142 -8.6689 0.0000 0.0000 0.0000 -7.9470 0.0000 -7.9470 -7.9470 0.0000 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 0.0712 0.2345 0.0000 0.0000 0.4154 -8.6695 0.0000 0.0000 0.0000 -7.9484 0.0000 -7.9484 -7.9484 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 510 0.0729 0.2327 0.0000 0.0000 0.4176 -8.6709 0.0000 0.0000 0.0000 -7.9477 0.0000 -7.9477 -7.9477 0.0000 BRACKET: 0.0278252 0.00138165 -0.211266 -0.0866568 0.162639 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 0.0716 0.2336 0.0000 0.0000 0.4161 -8.6700 0.0000 0.0000 0.0000 -7.9487 0.0000 -7.9487 -7.9487 0.0000 BRACKET: 0.0185501 0.000984011 -0.0866568 -5.74669e-06 0.162639 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.95725e-05 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 0.0712 0.2325 0.0000 0.0000 0.4165 -8.6701 0.0000 0.0000 0.0000 -7.9499 0.0000 -7.9499 -7.9499 0.0000 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 0.0708 0.2315 0.0000 0.0000 0.4169 -8.6701 0.0000 0.0000 0.0000 -7.9509 0.0000 -7.9509 -7.9509 0.0000 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 0.0701 0.2298 0.0000 0.0000 0.4177 -8.6702 0.0000 0.0000 0.0000 -7.9526 0.0000 -7.9526 -7.9526 0.0000 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 0.0692 0.2274 0.0000 0.0000 0.4193 -8.6704 0.0000 0.0000 0.0000 -7.9545 0.0000 -7.9545 -7.9545 0.0000 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 0.0694 0.2268 0.0000 0.0000 0.4224 -8.6708 0.0000 0.0000 0.0000 -7.9522 0.0000 -7.9522 -7.9522 0.0000 BRACKET: 0.0504442 0.00232882 -0.174249 -0.052601 0.191216 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 0.0690 0.2268 0.0000 0.0000 0.4200 -8.6705 0.0000 0.0000 0.0000 -7.9547 0.0000 -7.9547 -7.9547 0.0000 BRACKET: 0.0336295 0.00251987 -0.052601 -3.37577e-05 0.191216 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 0.0690 0.2266 0.0000 0.0000 0.4202 -8.6705 0.0000 0.0000 0.0000 -7.9547 0.0000 -7.9547 -7.9547 0.0000 BRACKET: 0.00989576 0.000191049 -0.052601 -3.37577e-05 0.019072 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 0.0690 0.2268 0.0000 0.0000 0.4200 -8.6705 0.0000 0.0000 0.0000 -7.9547 0.0000 -7.9547 -7.9547 0.0000 BRACKET: 0.00752239 0.000191049 -0.052601 -3.37577e-05 0.00187662 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 520 0.0690 0.2268 0.0000 0.0000 0.4200 -8.6705 0.0000 0.0000 0.0000 -7.9547 0.0000 -7.9547 -7.9547 0.0000 BRACKET: 0.00728505 0.000191049 -0.052601 -3.37577e-05 0.000157278 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 0.0690 0.2268 0.0000 0.0000 0.4200 -8.6705 0.0000 0.0000 0.0000 -7.9547 0.0000 -7.9547 -7.9547 0.0000 BRACKET: 2.63708e-05 1.70732e-09 -3.37577e-05 1.0471e-10 0.000157278 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.56228e-05 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 0.0685 0.2260 0.0000 0.0000 0.4202 -8.6708 0.0000 0.0000 0.0000 -7.9561 0.0000 -7.9561 -7.9561 0.0000 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 0.0681 0.2252 0.0000 0.0000 0.4204 -8.6711 0.0000 0.0000 0.0000 -7.9574 0.0000 -7.9574 -7.9574 0.0000 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 0.0673 0.2241 0.0000 0.0000 0.4209 -8.6717 0.0000 0.0000 0.0000 -7.9594 0.0000 -7.9594 -7.9594 0.0000 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 0.0662 0.2230 0.0000 0.0000 0.4219 -8.6728 0.0000 0.0000 0.0000 -7.9616 0.0000 -7.9616 -7.9616 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 0.0664 0.2259 0.0000 0.0000 0.4239 -8.6752 0.0000 0.0000 0.0000 -7.9589 0.0000 -7.9589 -7.9589 0.0000 BRACKET: 0.0385597 0.00272995 -0.269263 -0.0818139 0.294528 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 0.0660 0.2231 0.0000 0.0000 0.4224 -8.6734 0.0000 0.0000 0.0000 -7.9619 0.0000 -7.9619 -7.9619 0.0000 BRACKET: 0.0257064 0.00295906 -0.0818139 -9.39168e-05 0.294528 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 0.0660 0.2232 0.0000 0.0000 0.4225 -8.6735 0.0000 0.0000 0.0000 -7.9618 0.0000 -7.9618 -7.9618 0.0000 BRACKET: 0.00760447 0.000229103 -0.0818139 -9.39168e-05 0.0293154 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 0.0660 0.2231 0.0000 0.0000 0.4224 -8.6734 0.0000 0.0000 0.0000 -7.9619 0.0000 -7.9619 -7.9619 0.0000 BRACKET: 0.00579427 0.000229103 -0.0818139 -9.39168e-05 0.00284649 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 530 0.0660 0.2231 0.0000 0.0000 0.4224 -8.6734 0.0000 0.0000 0.0000 -7.9619 0.0000 -7.9619 -7.9619 0.0000 BRACKET: 0.00561325 0.000229103 -0.0818139 -9.39168e-05 0.000200118 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 0.0660 0.2231 0.0000 0.0000 0.4224 -8.6734 0.0000 0.0000 0.0000 -7.9619 0.0000 -7.9619 -7.9619 0.0000 BRACKET: 2.01133e-05 1.36971e-09 -9.39168e-05 6.49411e-13 0.000200118 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.3486e-05 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 0.0663 0.2217 0.0000 0.0000 0.4226 -8.6737 0.0000 0.0000 0.0000 -7.9632 0.0000 -7.9632 -7.9632 0.0000 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 0.0666 0.2205 0.0000 0.0000 0.4228 -8.6741 0.0000 0.0000 0.0000 -7.9642 0.0000 -7.9642 -7.9642 0.0000 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 0.0674 0.2186 0.0000 0.0000 0.4233 -8.6748 0.0000 0.0000 0.0000 -7.9656 0.0000 -7.9656 -7.9656 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 0.0698 0.2169 0.0000 0.0000 0.4243 -8.6763 0.0000 0.0000 0.0000 -7.9652 0.0000 -7.9652 -7.9652 0.0000 BRACKET: 0.0196979 0.00134551 -0.281599 -0.128224 0.178864 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 0.0683 0.2175 0.0000 0.0000 0.4237 -8.6754 0.0000 0.0000 0.0000 -7.9659 0.0000 -7.9659 -7.9659 0.0000 BRACKET: 0.013132 0.000683731 -0.128224 -2.34615e-05 0.178864 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.97581e-05 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 0.0688 0.2163 0.0000 0.0000 0.4239 -8.6760 0.0000 0.0000 0.0000 -7.9670 0.0000 -7.9670 -7.9670 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 0.0694 0.2152 0.0000 0.0000 0.4241 -8.6766 0.0000 0.0000 0.0000 -7.9679 0.0000 -7.9679 -7.9679 0.0000 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 0.0706 0.2133 0.0000 0.0000 0.4245 -8.6778 0.0000 0.0000 0.0000 -7.9694 0.0000 -7.9694 -7.9694 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 540 0.0734 0.2103 0.0000 0.0000 0.4252 -8.6801 0.0000 0.0000 0.0000 -7.9712 0.0000 -7.9712 -7.9712 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 0.0802 0.2084 0.0000 0.0000 0.4267 -8.6847 0.0000 0.0000 0.0000 -7.9694 0.0000 -7.9694 -7.9694 0.0000 BRACKET: 0.0440742 0.00178006 -0.178332 -0.0589518 0.180203 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 0.0749 0.2093 0.0000 0.0000 0.4256 -8.6812 0.0000 0.0000 0.0000 -7.9714 0.0000 -7.9714 -7.9714 0.0000 BRACKET: 0.0293828 0.00199375 -0.0589518 -2.71531e-05 0.180203 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.69321e-05 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 0.0749 0.2089 0.0000 0.0000 0.4255 -8.6816 0.0000 0.0000 0.0000 -7.9723 0.0000 -7.9723 -7.9723 0.0000 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 0.0750 0.2085 0.0000 0.0000 0.4254 -8.6819 0.0000 0.0000 0.0000 -7.9730 0.0000 -7.9730 -7.9730 0.0000 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 0.0752 0.2080 0.0000 0.0000 0.4253 -8.6826 0.0000 0.0000 0.0000 -7.9742 0.0000 -7.9742 -7.9742 0.0000 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 0.0759 0.2079 0.0000 0.0000 0.4249 -8.6840 0.0000 0.0000 0.0000 -7.9752 0.0000 -7.9752 -7.9752 0.0000 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 0.0791 0.2117 0.0000 0.0000 0.4242 -8.6867 0.0000 0.0000 0.0000 -7.9717 0.0000 -7.9717 -7.9717 0.0000 BRACKET: 0.0417018 0.00351321 -0.137467 -0.00557232 0.258337 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 0.0761 0.2081 0.0000 0.0000 0.4249 -8.6842 0.0000 0.0000 0.0000 -7.9752 0.0000 -7.9752 -7.9752 0.0000 BRACKET: 0.0166807 0.000994211 -0.137467 -0.00557232 0.0208114 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 0.0760 0.2079 0.0000 0.0000 0.4249 -8.6840 0.0000 0.0000 0.0000 -7.9752 0.0000 -7.9752 -7.9752 0.0000 BRACKET: 0.00278012 2.28188e-05 -0.00557232 -7.74654e-08 0.0208114 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.42055e-05 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 550 0.0760 0.2077 0.0000 0.0000 0.4246 -8.6843 0.0000 0.0000 0.0000 -7.9760 0.0000 -7.9760 -7.9760 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 0.0760 0.2074 0.0000 0.0000 0.4244 -8.6846 0.0000 0.0000 0.0000 -7.9767 0.0000 -7.9767 -7.9767 0.0000 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 0.0762 0.2071 0.0000 0.0000 0.4239 -8.6852 0.0000 0.0000 0.0000 -7.9781 0.0000 -7.9781 -7.9781 0.0000 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 0.0767 0.2068 0.0000 0.0000 0.4228 -8.6863 0.0000 0.0000 0.0000 -7.9800 0.0000 -7.9800 -7.9800 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 0.0787 0.2080 0.0000 0.0000 0.4207 -8.6886 0.0000 0.0000 0.0000 -7.9812 0.0000 -7.9812 -7.9812 0.0000 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 0.0867 0.2173 0.0000 0.0000 0.4165 -8.6932 0.0000 0.0000 0.0000 -7.9727 0.0000 -7.9727 -7.9727 0.0000 BRACKET: 0.0817748 0.00847548 -0.109511 0.0229974 0.287913 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 0.0782 0.2077 0.0000 0.0000 0.4211 -8.6882 0.0000 0.0000 0.0000 -7.9812 0.0000 -7.9812 -7.9812 0.0000 BRACKET: 0.0272583 0.00123343 -0.109511 1.47186e-06 0.0229974 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.83516e-05 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 0.0787 0.2066 0.0000 0.0000 0.4205 -8.6883 0.0000 0.0000 0.0000 -7.9826 0.0000 -7.9826 -7.9826 0.0000 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 0.0791 0.2056 0.0000 0.0000 0.4199 -8.6884 0.0000 0.0000 0.0000 -7.9838 0.0000 -7.9838 -7.9838 0.0000 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 0.0803 0.2038 0.0000 0.0000 0.4187 -8.6887 0.0000 0.0000 0.0000 -7.9858 0.0000 -7.9858 -7.9858 0.0000 PRESSURE: 560 0 0 0 0 0 0 0 0 0 GPRESSURE: 560 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 560 0.0833 0.2013 0.0000 0.0000 0.4164 -8.6891 0.0000 0.0000 0.0000 -7.9882 0.0000 -7.9882 -7.9882 0.0000 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 0.0921 0.1998 0.0000 0.0000 0.4117 -8.6900 0.0000 0.0000 0.0000 -7.9864 0.0000 -7.9864 -7.9864 0.0000 BRACKET: 0.0351165 0.00238183 -0.296822 -0.110139 0.263194 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 0.0855 0.2003 0.0000 0.0000 0.4150 -8.6894 0.0000 0.0000 0.0000 -7.9886 0.0000 -7.9886 -7.9886 0.0000 BRACKET: 0.023411 0.002172 -0.110139 2.3438e-06 0.263194 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.25484e-05 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 0.0860 0.1994 0.0000 0.0000 0.4146 -8.6898 0.0000 0.0000 0.0000 -7.9898 0.0000 -7.9898 -7.9898 0.0000 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 0.0865 0.1986 0.0000 0.0000 0.4141 -8.6903 0.0000 0.0000 0.0000 -7.9910 0.0000 -7.9910 -7.9910 0.0000 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 0.0877 0.1972 0.0000 0.0000 0.4132 -8.6911 0.0000 0.0000 0.0000 -7.9930 0.0000 -7.9930 -7.9930 0.0000 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 0.0905 0.1953 0.0000 0.0000 0.4114 -8.6929 0.0000 0.0000 0.0000 -7.9958 0.0000 -7.9958 -7.9958 0.0000 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 0.0975 0.1949 0.0000 0.0000 0.4077 -8.6965 0.0000 0.0000 0.0000 -7.9964 0.0000 -7.9964 -7.9964 0.0000 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 0.1173 0.2084 0.0000 0.0000 0.4004 -8.7036 0.0000 0.0000 0.0000 -7.9775 0.0000 -7.9775 -7.9775 0.0000 BRACKET: 0.0744361 0.0188227 -0.157128 0.11114 0.647415 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 0.0944 0.1945 0.0000 0.0000 0.4092 -8.6950 0.0000 0.0000 0.0000 -7.9969 0.0000 -7.9969 -7.9969 0.0000 BRACKET: 0.024812 0.00114163 -0.157128 4.59872e-06 0.11114 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 6.40421e-05 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 570 0.0951 0.1931 0.0000 0.0000 0.4088 -8.6954 0.0000 0.0000 0.0000 -7.9984 0.0000 -7.9984 -7.9984 0.0000 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 0.0960 0.1918 0.0000 0.0000 0.4083 -8.6959 0.0000 0.0000 0.0000 -7.9998 0.0000 -7.9998 -7.9998 0.0000 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 0.0978 0.1894 0.0000 0.0000 0.4075 -8.6968 0.0000 0.0000 0.0000 -8.0021 0.0000 -8.0021 -8.0021 0.0000 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 0.1020 0.1858 0.0000 0.0000 0.4057 -8.6986 0.0000 0.0000 0.0000 -8.0051 0.0000 -8.0051 -8.0051 0.0000 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 0.1124 0.1830 0.0000 0.0000 0.4022 -8.7022 0.0000 0.0000 0.0000 -8.0047 0.0000 -8.0047 -8.0047 0.0000 BRACKET: 0.0291823 0.00300918 -0.419725 -0.198964 0.242757 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 0.1063 0.1838 0.0000 0.0000 0.4041 -8.7002 0.0000 0.0000 0.0000 -8.0060 0.0000 -8.0060 -8.0060 0.0000 BRACKET: 0.0194549 0.00129751 -0.198964 -1.28508e-05 0.242757 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.81002e-05 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 0.1069 0.1825 0.0000 0.0000 0.4039 -8.7007 0.0000 0.0000 0.0000 -8.0073 0.0000 -8.0073 -8.0073 0.0000 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 0.1076 0.1814 0.0000 0.0000 0.4036 -8.7011 0.0000 0.0000 0.0000 -8.0085 0.0000 -8.0085 -8.0085 0.0000 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 0.1093 0.1794 0.0000 0.0000 0.4032 -8.7021 0.0000 0.0000 0.0000 -8.0102 0.0000 -8.0102 -8.0102 0.0000 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 0.1137 0.1770 0.0000 0.0000 0.4023 -8.7039 0.0000 0.0000 0.0000 -8.0109 0.0000 -8.0109 -8.0109 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 580 0.1266 0.1784 0.0000 0.0000 0.4004 -8.7076 0.0000 0.0000 0.0000 -8.0022 0.0000 -8.0022 -8.0022 0.0000 BRACKET: 0.0305464 0.00876733 -0.243758 0.0934219 0.767586 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 0.1124 0.1775 0.0000 0.0000 0.4025 -8.7034 0.0000 0.0000 0.0000 -8.0111 0.0000 -8.0111 -8.0111 0.0000 BRACKET: 0.0101821 0.000897102 -0.243758 3.51991e-06 0.0934219 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.09496e-05 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 0.1123 0.1768 0.0000 0.0000 0.4026 -8.7036 0.0000 0.0000 0.0000 -8.0120 0.0000 -8.0120 -8.0120 0.0000 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 0.1122 0.1762 0.0000 0.0000 0.4026 -8.7038 0.0000 0.0000 0.0000 -8.0129 0.0000 -8.0129 -8.0129 0.0000 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 0.1121 0.1751 0.0000 0.0000 0.4027 -8.7042 0.0000 0.0000 0.0000 -8.0143 0.0000 -8.0143 -8.0143 0.0000 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 0.1125 0.1737 0.0000 0.0000 0.4028 -8.7050 0.0000 0.0000 0.0000 -8.0160 0.0000 -8.0160 -8.0160 0.0000 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 0.1152 0.1737 0.0000 0.0000 0.4031 -8.7066 0.0000 0.0000 0.0000 -8.0147 0.0000 -8.0147 -8.0147 0.0000 BRACKET: 0.0393073 0.0016892 -0.189105 -0.0687454 0.17188 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 0.1130 0.1733 0.0000 0.0000 0.4029 -8.7055 0.0000 0.0000 0.0000 -8.0163 0.0000 -8.0163 -8.0163 0.0000 BRACKET: 0.0262049 0.00160887 -0.0687454 6.81825e-06 0.17188 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.24493e-05 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 0.1125 0.1727 0.0000 0.0000 0.4030 -8.7055 0.0000 0.0000 0.0000 -8.0173 0.0000 -8.0173 -8.0173 0.0000 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 0.1121 0.1721 0.0000 0.0000 0.4031 -8.7056 0.0000 0.0000 0.0000 -8.0183 0.0000 -8.0183 -8.0183 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 590 0.1112 0.1712 0.0000 0.0000 0.4033 -8.7057 0.0000 0.0000 0.0000 -8.0201 0.0000 -8.0201 -8.0201 0.0000 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 0.1099 0.1697 0.0000 0.0000 0.4036 -8.7060 0.0000 0.0000 0.0000 -8.0227 0.0000 -8.0227 -8.0227 0.0000 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 0.1084 0.1690 0.0000 0.0000 0.4044 -8.7065 0.0000 0.0000 0.0000 -8.0247 0.0000 -8.0247 -8.0247 0.0000 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 0.1105 0.1764 0.0000 0.0000 0.4059 -8.7076 0.0000 0.0000 0.0000 -8.0148 0.0000 -8.0148 -8.0148 0.0000 BRACKET: 0.061834 0.00985103 -0.203458 0.0176907 0.460328 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 0.1085 0.1690 0.0000 0.0000 0.4043 -8.7065 0.0000 0.0000 0.0000 -8.0247 0.0000 -8.0247 -8.0247 0.0000 BRACKET: 0.0206113 0.00192831 -0.203458 -0.00442919 0.0176907 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 0.1085 0.1690 0.0000 0.0000 0.4043 -8.7065 0.0000 0.0000 0.0000 -8.0247 0.0000 -8.0247 -8.0247 0.0000 BRACKET: 0.00206113 1.45807e-05 -0.00442919 -5.28281e-08 0.0176907 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.83736e-05 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 0.1080 0.1684 0.0000 0.0000 0.4045 -8.7068 0.0000 0.0000 0.0000 -8.0259 0.0000 -8.0259 -8.0259 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 0.1074 0.1679 0.0000 0.0000 0.4046 -8.7070 0.0000 0.0000 0.0000 -8.0271 0.0000 -8.0271 -8.0271 0.0000 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 0.1065 0.1670 0.0000 0.0000 0.4049 -8.7076 0.0000 0.0000 0.0000 -8.0291 0.0000 -8.0291 -8.0291 0.0000 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 0.1049 0.1660 0.0000 0.0000 0.4055 -8.7086 0.0000 0.0000 0.0000 -8.0323 0.0000 -8.0323 -8.0323 0.0000 PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.000133989 s/step 1.5508e-05 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 600 0.1031 0.1665 0.0000 0.0000 0.4067 -8.7108 0.0000 0.0000 0.0000 -8.0345 0.0000 -8.0345 -8.0345 0.0000 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 0.1046 0.1786 0.0000 0.0000 0.4090 -8.7151 0.0000 0.0000 0.0000 -8.0230 0.0000 -8.0230 -8.0230 0.0000 BRACKET: 0.0527581 0.0115415 -0.279525 0.0244469 0.63169 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 0.1032 0.1663 0.0000 0.0000 0.4065 -8.7106 0.0000 0.0000 0.0000 -8.0345 0.0000 -8.0345 -8.0345 0.0000 BRACKET: 0.017586 0.00225883 -0.279525 -0.0059397 0.0244469 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 0.1032 0.1664 0.0000 0.0000 0.4066 -8.7106 0.0000 0.0000 0.0000 -8.0345 0.0000 -8.0345 -8.0345 0.0000 BRACKET: 0.0017586 1.72946e-05 -0.0059397 1.08291e-07 0.0244469 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.8613e-05 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 0.1031 0.1654 0.0000 0.0000 0.4067 -8.7109 0.0000 0.0000 0.0000 -8.0357 0.0000 -8.0357 -8.0357 0.0000 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 0.1031 0.1645 0.0000 0.0000 0.4068 -8.7111 0.0000 0.0000 0.0000 -8.0368 0.0000 -8.0368 -8.0368 0.0000 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 0.1031 0.1630 0.0000 0.0000 0.4070 -8.7117 0.0000 0.0000 0.0000 -8.0386 0.0000 -8.0386 -8.0386 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 0.1035 0.1613 0.0000 0.0000 0.4074 -8.7127 0.0000 0.0000 0.0000 -8.0405 0.0000 -8.0405 -8.0405 0.0000 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 0.1056 0.1629 0.0000 0.0000 0.4082 -8.7148 0.0000 0.0000 0.0000 -8.0382 0.0000 -8.0382 -8.0382 0.0000 BRACKET: 0.0261702 0.0023918 -0.345074 -0.104001 0.378195 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 0.1038 0.1611 0.0000 0.0000 0.4076 -8.7132 0.0000 0.0000 0.0000 -8.0407 0.0000 -8.0407 -8.0407 0.0000 BRACKET: 0.0174468 0.00258749 -0.104001 -3.38568e-06 0.378195 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.69132e-05 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 610 0.1040 0.1601 0.0000 0.0000 0.4076 -8.7136 0.0000 0.0000 0.0000 -8.0419 0.0000 -8.0419 -8.0419 0.0000 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 0.1042 0.1591 0.0000 0.0000 0.4075 -8.7140 0.0000 0.0000 0.0000 -8.0430 0.0000 -8.0430 -8.0430 0.0000 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 0.1048 0.1574 0.0000 0.0000 0.4075 -8.7148 0.0000 0.0000 0.0000 -8.0450 0.0000 -8.0450 -8.0450 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 0.1062 0.1546 0.0000 0.0000 0.4075 -8.7164 0.0000 0.0000 0.0000 -8.0481 0.0000 -8.0481 -8.0481 0.0000 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 0.1102 0.1517 0.0000 0.0000 0.4075 -8.7196 0.0000 0.0000 0.0000 -8.0503 0.0000 -8.0503 -8.0503 0.0000 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 0.1229 0.1562 0.0000 0.0000 0.4074 -8.7261 0.0000 0.0000 0.0000 -8.0396 0.0000 -8.0396 -8.0396 0.0000 BRACKET: 0.0518711 0.0106721 -0.276597 0.015979 0.60129 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 0.1097 0.1518 0.0000 0.0000 0.4075 -8.7193 0.0000 0.0000 0.0000 -8.0503 0.0000 -8.0503 -8.0503 0.0000 BRACKET: 0.0172904 0.00225548 -0.276597 -0.0132806 0.015979 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 0.1099 0.1517 0.0000 0.0000 0.4075 -8.7195 0.0000 0.0000 0.0000 -8.0503 0.0000 -8.0503 -8.0503 0.0000 BRACKET: 0.00172904 7.54402e-06 -0.0132806 -2.38788e-08 0.015979 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.21044e-05 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 0.1101 0.1508 0.0000 0.0000 0.4074 -8.7196 0.0000 0.0000 0.0000 -8.0513 0.0000 -8.0513 -8.0513 0.0000 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 0.1102 0.1500 0.0000 0.0000 0.4074 -8.7198 0.0000 0.0000 0.0000 -8.0521 0.0000 -8.0521 -8.0521 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 620 0.1107 0.1486 0.0000 0.0000 0.4073 -8.7201 0.0000 0.0000 0.0000 -8.0536 0.0000 -8.0536 -8.0536 0.0000 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 0.1119 0.1467 0.0000 0.0000 0.4071 -8.7208 0.0000 0.0000 0.0000 -8.0551 0.0000 -8.0551 -8.0551 0.0000 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 0.1160 0.1465 0.0000 0.0000 0.4067 -8.7221 0.0000 0.0000 0.0000 -8.0530 0.0000 -8.0530 -8.0530 0.0000 BRACKET: 0.0292071 0.00206134 -0.245502 -0.0698708 0.281661 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 0.1126 0.1462 0.0000 0.0000 0.4070 -8.7210 0.0000 0.0000 0.0000 -8.0552 0.0000 -8.0552 -8.0552 0.0000 BRACKET: 0.0194714 0.0021966 -0.0698708 -1.6748e-05 0.281661 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.92227e-05 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 0.1128 0.1454 0.0000 0.0000 0.4069 -8.7211 0.0000 0.0000 0.0000 -8.0560 0.0000 -8.0560 -8.0560 0.0000 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 0.1130 0.1446 0.0000 0.0000 0.4069 -8.7212 0.0000 0.0000 0.0000 -8.0567 0.0000 -8.0567 -8.0567 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 0.1134 0.1432 0.0000 0.0000 0.4067 -8.7213 0.0000 0.0000 0.0000 -8.0579 0.0000 -8.0579 -8.0579 0.0000 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 0.1146 0.1410 0.0000 0.0000 0.4065 -8.7215 0.0000 0.0000 0.0000 -8.0595 0.0000 -8.0595 -8.0595 0.0000 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 0.1181 0.1388 0.0000 0.0000 0.4059 -8.7220 0.0000 0.0000 0.0000 -8.0592 0.0000 -8.0592 -8.0592 0.0000 BRACKET: 0.0331843 0.00155356 -0.191058 -0.0898291 0.112808 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 0.1160 0.1396 0.0000 0.0000 0.4062 -8.7218 0.0000 0.0000 0.0000 -8.0599 0.0000 -8.0599 -8.0599 0.0000 BRACKET: 0.0221228 0.000694402 -0.0898291 -1.19711e-05 0.112808 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.67897e-05 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 630 0.1159 0.1392 0.0000 0.0000 0.4062 -8.7219 0.0000 0.0000 0.0000 -8.0606 0.0000 -8.0606 -8.0606 0.0000 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 0.1157 0.1389 0.0000 0.0000 0.4062 -8.7221 0.0000 0.0000 0.0000 -8.0612 0.0000 -8.0612 -8.0612 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 0.1155 0.1383 0.0000 0.0000 0.4062 -8.7224 0.0000 0.0000 0.0000 -8.0623 0.0000 -8.0623 -8.0623 0.0000 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 0.1154 0.1376 0.0000 0.0000 0.4063 -8.7231 0.0000 0.0000 0.0000 -8.0638 0.0000 -8.0638 -8.0638 0.0000 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 0.1159 0.1382 0.0000 0.0000 0.4063 -8.7244 0.0000 0.0000 0.0000 -8.0640 0.0000 -8.0640 -8.0640 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 0.1207 0.1469 0.0000 0.0000 0.4063 -8.7271 0.0000 0.0000 0.0000 -8.0532 0.0000 -8.0532 -8.0532 0.0000 BRACKET: 0.0652013 0.0108832 -0.0954351 0.0773044 0.423637 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 0.1155 0.1376 0.0000 0.0000 0.4063 -8.7238 0.0000 0.0000 0.0000 -8.0644 0.0000 -8.0644 -8.0644 0.0000 BRACKET: 0.0217338 0.00057326 -0.0954351 -1.37267e-05 0.0773044 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.47662e-05 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 0.1153 0.1370 0.0000 0.0000 0.4064 -8.7239 0.0000 0.0000 0.0000 -8.0652 0.0000 -8.0652 -8.0652 0.0000 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 0.1151 0.1364 0.0000 0.0000 0.4065 -8.7240 0.0000 0.0000 0.0000 -8.0659 0.0000 -8.0659 -8.0659 0.0000 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 0.1148 0.1354 0.0000 0.0000 0.4067 -8.7241 0.0000 0.0000 0.0000 -8.0672 0.0000 -8.0672 -8.0672 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 640 0.1143 0.1340 0.0000 0.0000 0.4072 -8.7244 0.0000 0.0000 0.0000 -8.0689 0.0000 -8.0689 -8.0689 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 0.1141 0.1331 0.0000 0.0000 0.4081 -8.7249 0.0000 0.0000 0.0000 -8.0697 0.0000 -8.0697 -8.0697 0.0000 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 0.1167 0.1397 0.0000 0.0000 0.4100 -8.7260 0.0000 0.0000 0.0000 -8.0597 0.0000 -8.0597 -8.0597 0.0000 BRACKET: 0.0553529 0.00999622 -0.142147 0.0639984 0.478203 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 0.1140 0.1331 0.0000 0.0000 0.4078 -8.7248 0.0000 0.0000 0.0000 -8.0698 0.0000 -8.0698 -8.0698 0.0000 BRACKET: 0.018451 0.000905001 -0.142147 -3.49029e-05 0.0639984 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 0.1140 0.1331 0.0000 0.0000 0.4079 -8.7248 0.0000 0.0000 0.0000 -8.0698 0.0000 -8.0698 -8.0698 0.0000 BRACKET: 0.0132983 0.000905001 -0.142147 -3.49029e-05 0.00636568 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 0.1140 0.1331 0.0000 0.0000 0.4078 -8.7248 0.0000 0.0000 0.0000 -8.0698 0.0000 -8.0698 -8.0698 0.0000 BRACKET: 0.012783 0.000905001 -0.142147 -3.49029e-05 0.000605128 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 0.1140 0.1331 0.0000 0.0000 0.4078 -8.7248 0.0000 0.0000 0.0000 -8.0698 0.0000 -8.0698 -8.0698 0.0000 BRACKET: 5.72524e-05 1.634e-08 -3.49029e-05 2.91e-05 0.000605128 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.2632e-05 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 0.1139 0.1325 0.0000 0.0000 0.4078 -8.7248 0.0000 0.0000 0.0000 -8.0706 0.0000 -8.0706 -8.0706 0.0000 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 0.1138 0.1319 0.0000 0.0000 0.4078 -8.7248 0.0000 0.0000 0.0000 -8.0712 0.0000 -8.0712 -8.0712 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 0.1137 0.1310 0.0000 0.0000 0.4078 -8.7249 0.0000 0.0000 0.0000 -8.0724 0.0000 -8.0724 -8.0724 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 650 0.1137 0.1297 0.0000 0.0000 0.4078 -8.7251 0.0000 0.0000 0.0000 -8.0738 0.0000 -8.0738 -8.0738 0.0000 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 0.1147 0.1293 0.0000 0.0000 0.4078 -8.7254 0.0000 0.0000 0.0000 -8.0736 0.0000 -8.0736 -8.0736 0.0000 BRACKET: 0.028215 0.00146474 -0.212623 -0.0988442 0.128961 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 0.1140 0.1292 0.0000 0.0000 0.4078 -8.7252 0.0000 0.0000 0.0000 -8.0742 0.0000 -8.0742 -8.0742 0.0000 BRACKET: 0.01881 0.000686297 -0.0988442 -1.67646e-05 0.128961 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.91081e-05 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 0.1141 0.1286 0.0000 0.0000 0.4079 -8.7253 0.0000 0.0000 0.0000 -8.0748 0.0000 -8.0748 -8.0748 0.0000 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 0.1142 0.1280 0.0000 0.0000 0.4080 -8.7254 0.0000 0.0000 0.0000 -8.0752 0.0000 -8.0752 -8.0752 0.0000 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 0.1145 0.1270 0.0000 0.0000 0.4082 -8.7256 0.0000 0.0000 0.0000 -8.0759 0.0000 -8.0759 -8.0759 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 0.1154 0.1255 0.0000 0.0000 0.4085 -8.7260 0.0000 0.0000 0.0000 -8.0766 0.0000 -8.0766 -8.0766 0.0000 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 0.1182 0.1249 0.0000 0.0000 0.4091 -8.7267 0.0000 0.0000 0.0000 -8.0745 0.0000 -8.0745 -8.0745 0.0000 BRACKET: 0.035139 0.00201447 -0.0987288 -0.00637132 0.178361 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 0.1156 0.1253 0.0000 0.0000 0.4085 -8.7260 0.0000 0.0000 0.0000 -8.0766 0.0000 -8.0766 -8.0766 0.0000 BRACKET: 0.0140556 0.000615525 -0.0987288 -0.00637132 0.0121009 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 0.1155 0.1254 0.0000 0.0000 0.4085 -8.7260 0.0000 0.0000 0.0000 -8.0766 0.0000 -8.0766 -8.0766 0.0000 BRACKET: 0.0023426 9.28499e-06 -0.00637132 -1.28625e-08 0.0121009 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.84729e-05 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 660 0.1155 0.1248 0.0000 0.0000 0.4085 -8.7259 0.0000 0.0000 0.0000 -8.0770 0.0000 -8.0770 -8.0770 0.0000 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 0.1156 0.1242 0.0000 0.0000 0.4086 -8.7258 0.0000 0.0000 0.0000 -8.0775 0.0000 -8.0775 -8.0775 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 0.1157 0.1230 0.0000 0.0000 0.4087 -8.7257 0.0000 0.0000 0.0000 -8.0782 0.0000 -8.0782 -8.0782 0.0000 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 0.1162 0.1211 0.0000 0.0000 0.4089 -8.7254 0.0000 0.0000 0.0000 -8.0792 0.0000 -8.0792 -8.0792 0.0000 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 0.1180 0.1186 0.0000 0.0000 0.4093 -8.7248 0.0000 0.0000 0.0000 -8.0788 0.0000 -8.0788 -8.0788 0.0000 BRACKET: 0.0331842 0.000928413 -0.117528 -0.0503385 0.0840105 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 0.1168 0.1199 0.0000 0.0000 0.4091 -8.7252 0.0000 0.0000 0.0000 -8.0794 0.0000 -8.0794 -8.0794 0.0000 BRACKET: 0.0221228 0.000581141 -0.0503385 2.22457e-06 0.0840105 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.31539e-05 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 0.1166 0.1195 0.0000 0.0000 0.4090 -8.7251 0.0000 0.0000 0.0000 -8.0799 0.0000 -8.0799 -8.0799 0.0000 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 0.1165 0.1191 0.0000 0.0000 0.4090 -8.7250 0.0000 0.0000 0.0000 -8.0804 0.0000 -8.0804 -8.0804 0.0000 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 0.1164 0.1184 0.0000 0.0000 0.4089 -8.7248 0.0000 0.0000 0.0000 -8.0811 0.0000 -8.0811 -8.0811 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 0.1162 0.1174 0.0000 0.0000 0.4086 -8.7243 0.0000 0.0000 0.0000 -8.0821 0.0000 -8.0821 -8.0821 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 670 0.1169 0.1172 0.0000 0.0000 0.4082 -8.7235 0.0000 0.0000 0.0000 -8.0813 0.0000 -8.0813 -8.0813 0.0000 BRACKET: 0.028707 0.000912535 -0.14075 -0.0499805 0.131499 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 0.1163 0.1171 0.0000 0.0000 0.4085 -8.7241 0.0000 0.0000 0.0000 -8.0822 0.0000 -8.0822 -8.0822 0.0000 BRACKET: 0.019138 0.000911873 -0.0499805 4.23727e-06 0.131499 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.17334e-05 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 0.1161 0.1169 0.0000 0.0000 0.4085 -8.7242 0.0000 0.0000 0.0000 -8.0827 0.0000 -8.0827 -8.0827 0.0000 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 0.1159 0.1167 0.0000 0.0000 0.4084 -8.7242 0.0000 0.0000 0.0000 -8.0832 0.0000 -8.0832 -8.0832 0.0000 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 0.1156 0.1163 0.0000 0.0000 0.4083 -8.7243 0.0000 0.0000 0.0000 -8.0840 0.0000 -8.0840 -8.0840 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 0.1152 0.1159 0.0000 0.0000 0.4081 -8.7245 0.0000 0.0000 0.0000 -8.0852 0.0000 -8.0852 -8.0852 0.0000 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 0.1149 0.1162 0.0000 0.0000 0.4078 -8.7248 0.0000 0.0000 0.0000 -8.0859 0.0000 -8.0859 -8.0859 0.0000 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 0.1168 0.1216 0.0000 0.0000 0.4070 -8.7255 0.0000 0.0000 0.0000 -8.0801 0.0000 -8.0801 -8.0801 0.0000 BRACKET: 0.0583355 0.00579949 -0.0951485 0.027006 0.271222 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 0.1149 0.1160 0.0000 0.0000 0.4078 -8.7247 0.0000 0.0000 0.0000 -8.0860 0.0000 -8.0860 -8.0860 0.0000 BRACKET: 0.0194452 0.000720525 -0.0951485 1.54111e-06 0.027006 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.14524e-05 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 0.1149 0.1157 0.0000 0.0000 0.4078 -8.7248 0.0000 0.0000 0.0000 -8.0864 0.0000 -8.0864 -8.0864 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 680 0.1148 0.1153 0.0000 0.0000 0.4078 -8.7248 0.0000 0.0000 0.0000 -8.0869 0.0000 -8.0869 -8.0869 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 0.1148 0.1147 0.0000 0.0000 0.4077 -8.7250 0.0000 0.0000 0.0000 -8.0878 0.0000 -8.0878 -8.0878 0.0000 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 0.1148 0.1138 0.0000 0.0000 0.4075 -8.7252 0.0000 0.0000 0.0000 -8.0891 0.0000 -8.0891 -8.0891 0.0000 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 0.1153 0.1128 0.0000 0.0000 0.4072 -8.7257 0.0000 0.0000 0.0000 -8.0904 0.0000 -8.0904 -8.0904 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 0.1179 0.1148 0.0000 0.0000 0.4065 -8.7266 0.0000 0.0000 0.0000 -8.0875 0.0000 -8.0875 -8.0875 0.0000 BRACKET: 0.0568406 0.00291402 -0.117346 -0.0202029 0.17398 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 0.1154 0.1128 0.0000 0.0000 0.4071 -8.7257 0.0000 0.0000 0.0000 -8.0904 0.0000 -8.0904 -8.0904 0.0000 BRACKET: 0.0378937 0.00295384 -0.0202029 4.04241e-06 0.17398 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.47006e-05 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 0.1153 0.1125 0.0000 0.0000 0.4072 -8.7259 0.0000 0.0000 0.0000 -8.0909 0.0000 -8.0909 -8.0909 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 0.1153 0.1122 0.0000 0.0000 0.4072 -8.7261 0.0000 0.0000 0.0000 -8.0914 0.0000 -8.0914 -8.0914 0.0000 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 0.1152 0.1117 0.0000 0.0000 0.4074 -8.7264 0.0000 0.0000 0.0000 -8.0922 0.0000 -8.0922 -8.0922 0.0000 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 0.1152 0.1112 0.0000 0.0000 0.4077 -8.7271 0.0000 0.0000 0.0000 -8.0931 0.0000 -8.0931 -8.0931 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 690 0.1160 0.1118 0.0000 0.0000 0.4083 -8.7285 0.0000 0.0000 0.0000 -8.0924 0.0000 -8.0924 -8.0924 0.0000 BRACKET: 0.0258453 0.000895928 -0.151654 -0.0563436 0.134149 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 0.1153 0.1111 0.0000 0.0000 0.4079 -8.7275 0.0000 0.0000 0.0000 -8.0932 0.0000 -8.0932 -8.0932 0.0000 BRACKET: 0.0172302 0.000814067 -0.0563436 9.28615e-06 0.134149 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.65602e-05 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 0.1152 0.1109 0.0000 0.0000 0.4079 -8.7276 0.0000 0.0000 0.0000 -8.0936 0.0000 -8.0936 -8.0936 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 0.1151 0.1106 0.0000 0.0000 0.4079 -8.7276 0.0000 0.0000 0.0000 -8.0940 0.0000 -8.0940 -8.0940 0.0000 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 0.1150 0.1102 0.0000 0.0000 0.4079 -8.7276 0.0000 0.0000 0.0000 -8.0946 0.0000 -8.0946 -8.0946 0.0000 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 0.1149 0.1096 0.0000 0.0000 0.4079 -8.7277 0.0000 0.0000 0.0000 -8.0953 0.0000 -8.0953 -8.0953 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 0.1152 0.1099 0.0000 0.0000 0.4078 -8.7279 0.0000 0.0000 0.0000 -8.0949 0.0000 -8.0949 -8.0949 0.0000 BRACKET: 0.0307287 0.000744685 -0.10367 -0.041735 0.0821415 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 0.1149 0.1095 0.0000 0.0000 0.4079 -8.7278 0.0000 0.0000 0.0000 -8.0955 0.0000 -8.0955 -8.0955 0.0000 BRACKET: 0.0204858 0.000557892 -0.041735 -5.58605e-07 0.0821415 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.13532e-05 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 0.1148 0.1094 0.0000 0.0000 0.4078 -8.7279 0.0000 0.0000 0.0000 -8.0959 0.0000 -8.0959 -8.0959 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 0.1147 0.1092 0.0000 0.0000 0.4078 -8.7280 0.0000 0.0000 0.0000 -8.0963 0.0000 -8.0963 -8.0963 0.0000 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 700 0.1145 0.1089 0.0000 0.0000 0.4078 -8.7282 0.0000 0.0000 0.0000 -8.0970 0.0000 -8.0970 -8.0970 0.0000 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 0.1142 0.1086 0.0000 0.0000 0.4077 -8.7286 0.0000 0.0000 0.0000 -8.0981 0.0000 -8.0981 -8.0981 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 0.1142 0.1092 0.0000 0.0000 0.4075 -8.7295 0.0000 0.0000 0.0000 -8.0986 0.0000 -8.0986 -8.0986 0.0000 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 0.1161 0.1145 0.0000 0.0000 0.4072 -8.7312 0.0000 0.0000 0.0000 -8.0935 0.0000 -8.0935 -8.0935 0.0000 BRACKET: 0.051744 0.00518043 -0.0922573 0.0289802 0.271345 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 0.1141 0.1089 0.0000 0.0000 0.4076 -8.7293 0.0000 0.0000 0.0000 -8.0987 0.0000 -8.0987 -8.0987 0.0000 BRACKET: 0.017248 0.000605398 -0.0922573 1.89398e-06 0.0289802 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.04503e-05 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 0.1140 0.1085 0.0000 0.0000 0.4077 -8.7294 0.0000 0.0000 0.0000 -8.0991 0.0000 -8.0991 -8.0991 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 0.1140 0.1082 0.0000 0.0000 0.4079 -8.7296 0.0000 0.0000 0.0000 -8.0995 0.0000 -8.0995 -8.0995 0.0000 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 0.1139 0.1075 0.0000 0.0000 0.4082 -8.7299 0.0000 0.0000 0.0000 -8.1002 0.0000 -8.1002 -8.1002 0.0000 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 0.1139 0.1065 0.0000 0.0000 0.4088 -8.7304 0.0000 0.0000 0.0000 -8.1012 0.0000 -8.1012 -8.1012 0.0000 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 0.1145 0.1055 0.0000 0.0000 0.4100 -8.7315 0.0000 0.0000 0.0000 -8.1016 0.0000 -8.1016 -8.1016 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 710 0.1177 0.1078 0.0000 0.0000 0.4124 -8.7338 0.0000 0.0000 0.0000 -8.0958 0.0000 -8.0958 -8.0958 0.0000 BRACKET: 0.052311 0.00573077 -0.0816546 0.0412835 0.287434 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 0.1142 0.1057 0.0000 0.0000 0.4096 -8.7312 0.0000 0.0000 0.0000 -8.1017 0.0000 -8.1017 -8.1017 0.0000 BRACKET: 0.017437 0.00047294 -0.0816546 -5.03779e-06 0.0412835 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.22845e-05 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 0.1143 0.1053 0.0000 0.0000 0.4097 -8.7313 0.0000 0.0000 0.0000 -8.1020 0.0000 -8.1020 -8.1020 0.0000 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 0.1143 0.1050 0.0000 0.0000 0.4098 -8.7314 0.0000 0.0000 0.0000 -8.1023 0.0000 -8.1023 -8.1023 0.0000 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 0.1145 0.1044 0.0000 0.0000 0.4100 -8.7316 0.0000 0.0000 0.0000 -8.1028 0.0000 -8.1028 -8.1028 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 0.1149 0.1033 0.0000 0.0000 0.4104 -8.7321 0.0000 0.0000 0.0000 -8.1035 0.0000 -8.1035 -8.1035 0.0000 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 0.1161 0.1022 0.0000 0.0000 0.4113 -8.7331 0.0000 0.0000 0.0000 -8.1035 0.0000 -8.1035 -8.1035 0.0000 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 0.1202 0.1035 0.0000 0.0000 0.4129 -8.7350 0.0000 0.0000 0.0000 -8.0985 0.0000 -8.0985 -8.0985 0.0000 BRACKET: 0.0648536 0.00505621 -0.0429502 0.0369782 0.196934 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 0.1155 0.1026 0.0000 0.0000 0.4109 -8.7327 0.0000 0.0000 0.0000 -8.1037 0.0000 -8.1037 -8.1037 0.0000 BRACKET: 0.0216179 0.000249499 -0.0429502 -1.56197e-06 0.0369782 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.68758e-05 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 0.1155 0.1023 0.0000 0.0000 0.4110 -8.7329 0.0000 0.0000 0.0000 -8.1041 0.0000 -8.1041 -8.1041 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 720 0.1155 0.1021 0.0000 0.0000 0.4111 -8.7331 0.0000 0.0000 0.0000 -8.1044 0.0000 -8.1044 -8.1044 0.0000 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 0.1155 0.1017 0.0000 0.0000 0.4114 -8.7336 0.0000 0.0000 0.0000 -8.1050 0.0000 -8.1050 -8.1050 0.0000 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 0.1155 0.1011 0.0000 0.0000 0.4119 -8.7346 0.0000 0.0000 0.0000 -8.1060 0.0000 -8.1060 -8.1060 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 0.1159 0.1006 0.0000 0.0000 0.4130 -8.7365 0.0000 0.0000 0.0000 -8.1070 0.0000 -8.1070 -8.1070 0.0000 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 0.1180 0.1023 0.0000 0.0000 0.4151 -8.7404 0.0000 0.0000 0.0000 -8.1050 0.0000 -8.1050 -8.1050 0.0000 BRACKET: 0.0524842 0.00199135 -0.0935401 -0.0183167 0.132146 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 0.1161 0.1006 0.0000 0.0000 0.4132 -8.7370 0.0000 0.0000 0.0000 -8.1070 0.0000 -8.1070 -8.1070 0.0000 BRACKET: 0.0349895 0.00203036 -0.0183167 -7.24233e-07 0.132146 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.14281e-05 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 0.1160 0.1004 0.0000 0.0000 0.4134 -8.7372 0.0000 0.0000 0.0000 -8.1073 0.0000 -8.1073 -8.1073 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 0.1159 0.1002 0.0000 0.0000 0.4136 -8.7373 0.0000 0.0000 0.0000 -8.1076 0.0000 -8.1076 -8.1076 0.0000 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 0.1157 0.0999 0.0000 0.0000 0.4140 -8.7376 0.0000 0.0000 0.0000 -8.1080 0.0000 -8.1080 -8.1080 0.0000 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 0.1154 0.0994 0.0000 0.0000 0.4148 -8.7382 0.0000 0.0000 0.0000 -8.1086 0.0000 -8.1086 -8.1086 0.0000 PRESSURE: 730 0 0 0 0 0 0 0 0 0 GPRESSURE: 730 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 730 0.1152 0.0994 0.0000 0.0000 0.4164 -8.7394 0.0000 0.0000 0.0000 -8.1084 0.0000 -8.1084 -8.1084 0.0000 BRACKET: 0.0313473 0.000559834 -0.0738136 -0.0333399 0.047627 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 0.1153 0.0993 0.0000 0.0000 0.4155 -8.7387 0.0000 0.0000 0.0000 -8.1087 0.0000 -8.1087 -8.1087 0.0000 BRACKET: 0.0208982 0.000292709 -0.0333399 -1.3641e-06 0.047627 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.32218e-05 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 0.1152 0.0990 0.0000 0.0000 0.4156 -8.7388 0.0000 0.0000 0.0000 -8.1090 0.0000 -8.1090 -8.1090 0.0000 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 0.1150 0.0988 0.0000 0.0000 0.4158 -8.7389 0.0000 0.0000 0.0000 -8.1093 0.0000 -8.1093 -8.1093 0.0000 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 0.1148 0.0984 0.0000 0.0000 0.4161 -8.7390 0.0000 0.0000 0.0000 -8.1097 0.0000 -8.1097 -8.1097 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 0.1145 0.0978 0.0000 0.0000 0.4168 -8.7393 0.0000 0.0000 0.0000 -8.1102 0.0000 -8.1102 -8.1102 0.0000 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 0.1145 0.0974 0.0000 0.0000 0.4181 -8.7399 0.0000 0.0000 0.0000 -8.1098 0.0000 -8.1098 -8.1098 0.0000 BRACKET: 0.027749 0.000511036 -0.0809064 -0.0295913 0.0730504 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 0.1145 0.0975 0.0000 0.0000 0.4172 -8.7395 0.0000 0.0000 0.0000 -8.1103 0.0000 -8.1103 -8.1103 0.0000 BRACKET: 0.0184993 0.000480873 -0.0295913 -8.22311e-07 0.0730504 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.42308e-05 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 0.1145 0.0973 0.0000 0.0000 0.4173 -8.7395 0.0000 0.0000 0.0000 -8.1106 0.0000 -8.1106 -8.1106 0.0000 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 0.1144 0.0970 0.0000 0.0000 0.4173 -8.7396 0.0000 0.0000 0.0000 -8.1109 0.0000 -8.1109 -8.1109 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 740 0.1144 0.0965 0.0000 0.0000 0.4175 -8.7398 0.0000 0.0000 0.0000 -8.1113 0.0000 -8.1113 -8.1113 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 0.1145 0.0958 0.0000 0.0000 0.4178 -8.7401 0.0000 0.0000 0.0000 -8.1120 0.0000 -8.1120 -8.1120 0.0000 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 0.1149 0.0952 0.0000 0.0000 0.4185 -8.7408 0.0000 0.0000 0.0000 -8.1122 0.0000 -8.1122 -8.1122 0.0000 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 0.1169 0.0973 0.0000 0.0000 0.4198 -8.7421 0.0000 0.0000 0.0000 -8.1081 0.0000 -8.1081 -8.1081 0.0000 BRACKET: 0.0526353 0.00411444 -0.0558071 0.0307126 0.203804 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 0.1147 0.0953 0.0000 0.0000 0.4182 -8.7406 0.0000 0.0000 0.0000 -8.1123 0.0000 -8.1123 -8.1123 0.0000 BRACKET: 0.0175451 0.000315804 -0.0558071 -1.01769e-06 0.0307126 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.0836e-05 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 0.1149 0.0950 0.0000 0.0000 0.4183 -8.7407 0.0000 0.0000 0.0000 -8.1126 0.0000 -8.1126 -8.1126 0.0000 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 0.1151 0.0947 0.0000 0.0000 0.4183 -8.7409 0.0000 0.0000 0.0000 -8.1128 0.0000 -8.1128 -8.1128 0.0000 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 0.1155 0.0942 0.0000 0.0000 0.4184 -8.7412 0.0000 0.0000 0.0000 -8.1132 0.0000 -8.1132 -8.1132 0.0000 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 0.1163 0.0935 0.0000 0.0000 0.4185 -8.7419 0.0000 0.0000 0.0000 -8.1136 0.0000 -8.1136 -8.1136 0.0000 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 0.1183 0.0931 0.0000 0.0000 0.4188 -8.7432 0.0000 0.0000 0.0000 -8.1129 0.0000 -8.1129 -8.1129 0.0000 BRACKET: 0.0293516 0.000616389 -0.0617404 -0.0151203 0.0781211 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 750 0.1166 0.0933 0.0000 0.0000 0.4186 -8.7421 0.0000 0.0000 0.0000 -8.1136 0.0000 -8.1136 -8.1136 0.0000 BRACKET: 0.0195677 0.000640379 -0.0151203 -6.30642e-08 0.0781211 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 6.48132e-06 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 0.1167 0.0931 0.0000 0.0000 0.4187 -8.7423 0.0000 0.0000 0.0000 -8.1138 0.0000 -8.1138 -8.1138 0.0000 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 0.1168 0.0929 0.0000 0.0000 0.4188 -8.7425 0.0000 0.0000 0.0000 -8.1139 0.0000 -8.1139 -8.1139 0.0000 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 0.1171 0.0926 0.0000 0.0000 0.4190 -8.7429 0.0000 0.0000 0.0000 -8.1142 0.0000 -8.1142 -8.1142 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 0.1177 0.0919 0.0000 0.0000 0.4195 -8.7438 0.0000 0.0000 0.0000 -8.1147 0.0000 -8.1147 -8.1147 0.0000 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 0.1190 0.0912 0.0000 0.0000 0.4205 -8.7455 0.0000 0.0000 0.0000 -8.1149 0.0000 -8.1149 -8.1149 0.0000 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 0.1225 0.0915 0.0000 0.0000 0.4224 -8.7490 0.0000 0.0000 0.0000 -8.1126 0.0000 -8.1126 -8.1126 0.0000 BRACKET: 0.0714496 0.00228296 -0.0272354 0.0103446 0.0855138 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 0.1186 0.0913 0.0000 0.0000 0.4202 -8.7450 0.0000 0.0000 0.0000 -8.1149 0.0000 -8.1149 -8.1149 0.0000 BRACKET: 0.0238165 0.000235051 -0.0272354 -1.40759e-07 0.0103446 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.65693e-06 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 0.1187 0.0912 0.0000 0.0000 0.4202 -8.7452 0.0000 0.0000 0.0000 -8.1151 0.0000 -8.1151 -8.1151 0.0000 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 0.1187 0.0911 0.0000 0.0000 0.4203 -8.7454 0.0000 0.0000 0.0000 -8.1153 0.0000 -8.1153 -8.1153 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 760 0.1189 0.0910 0.0000 0.0000 0.4203 -8.7457 0.0000 0.0000 0.0000 -8.1156 0.0000 -8.1156 -8.1156 0.0000 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 0.1192 0.0908 0.0000 0.0000 0.4204 -8.7464 0.0000 0.0000 0.0000 -8.1159 0.0000 -8.1159 -8.1159 0.0000 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 0.1202 0.0911 0.0000 0.0000 0.4206 -8.7478 0.0000 0.0000 0.0000 -8.1159 0.0000 -8.1159 -8.1159 0.0000 BRACKET: 0.0306996 0.000378137 -0.0501578 -0.023746 0.0290782 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 0.1196 0.0909 0.0000 0.0000 0.4205 -8.7471 0.0000 0.0000 0.0000 -8.1160 0.0000 -8.1160 -8.1160 0.0000 BRACKET: 0.0204664 0.000163799 -0.023746 -4.49784e-08 0.0290782 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 9.13458e-06 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 0.1196 0.0909 0.0000 0.0000 0.4205 -8.7472 0.0000 0.0000 0.0000 -8.1162 0.0000 -8.1162 -8.1162 0.0000 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 0.1196 0.0909 0.0000 0.0000 0.4204 -8.7474 0.0000 0.0000 0.0000 -8.1164 0.0000 -8.1164 -8.1164 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 0.1196 0.0909 0.0000 0.0000 0.4204 -8.7476 0.0000 0.0000 0.0000 -8.1168 0.0000 -8.1168 -8.1168 0.0000 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 0.1197 0.0911 0.0000 0.0000 0.4203 -8.7482 0.0000 0.0000 0.0000 -8.1172 0.0000 -8.1172 -8.1172 0.0000 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 0.1200 0.0921 0.0000 0.0000 0.4200 -8.7494 0.0000 0.0000 0.0000 -8.1173 0.0000 -8.1173 -8.1173 0.0000 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 0.1216 0.0964 0.0000 0.0000 0.4195 -8.7518 0.0000 0.0000 0.0000 -8.1144 0.0000 -8.1144 -8.1144 0.0000 BRACKET: 0.0553595 0.00295356 -0.0342114 0.0229138 0.137137 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 770 0.1198 0.0916 0.0000 0.0000 0.4201 -8.7490 0.0000 0.0000 0.0000 -8.1174 0.0000 -8.1174 -8.1174 0.0000 BRACKET: 0.0184532 0.000189031 -0.0342114 4.85178e-07 0.0229138 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.07195e-05 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 0.1198 0.0916 0.0000 0.0000 0.4201 -8.7492 0.0000 0.0000 0.0000 -8.1176 0.0000 -8.1176 -8.1176 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 0.1198 0.0916 0.0000 0.0000 0.4202 -8.7493 0.0000 0.0000 0.0000 -8.1178 0.0000 -8.1178 -8.1178 0.0000 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 0.1198 0.0916 0.0000 0.0000 0.4202 -8.7497 0.0000 0.0000 0.0000 -8.1182 0.0000 -8.1182 -8.1182 0.0000 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 0.1198 0.0918 0.0000 0.0000 0.4203 -8.7505 0.0000 0.0000 0.0000 -8.1187 0.0000 -8.1187 -8.1187 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 0.1200 0.0928 0.0000 0.0000 0.4204 -8.7521 0.0000 0.0000 0.0000 -8.1189 0.0000 -8.1189 -8.1189 0.0000 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 0.1213 0.0971 0.0000 0.0000 0.4207 -8.7551 0.0000 0.0000 0.0000 -8.1160 0.0000 -8.1160 -8.1160 0.0000 BRACKET: 0.050481 0.00281747 -0.0435597 0.0200778 0.147362 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 0.1199 0.0924 0.0000 0.0000 0.4204 -8.7516 0.0000 0.0000 0.0000 -8.1189 0.0000 -8.1189 -8.1189 0.0000 BRACKET: 0.016827 0.000250864 -0.0435597 -1.46597e-07 0.0200778 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.02051e-05 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 0.1199 0.0922 0.0000 0.0000 0.4204 -8.7517 0.0000 0.0000 0.0000 -8.1191 0.0000 -8.1191 -8.1191 0.0000 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 0.1199 0.0921 0.0000 0.0000 0.4204 -8.7518 0.0000 0.0000 0.0000 -8.1193 0.0000 -8.1193 -8.1193 0.0000 PRESSURE: 780 0 0 0 0 0 0 0 0 0 GPRESSURE: 780 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 780 0.1200 0.0919 0.0000 0.0000 0.4205 -8.7520 0.0000 0.0000 0.0000 -8.1196 0.0000 -8.1196 -8.1196 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 0.1203 0.0915 0.0000 0.0000 0.4205 -8.7524 0.0000 0.0000 0.0000 -8.1200 0.0000 -8.1200 -8.1200 0.0000 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 0.1211 0.0915 0.0000 0.0000 0.4207 -8.7532 0.0000 0.0000 0.0000 -8.1199 0.0000 -8.1199 -8.1199 0.0000 BRACKET: 0.0254755 0.000401738 -0.0655537 -0.0290653 0.0438844 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 0.1206 0.0914 0.0000 0.0000 0.4206 -8.7527 0.0000 0.0000 0.0000 -8.1201 0.0000 -8.1201 -8.1201 0.0000 BRACKET: 0.0169837 0.000224214 -0.0290653 1.92603e-06 0.0438844 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.98211e-06 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 0.1206 0.0914 0.0000 0.0000 0.4206 -8.7528 0.0000 0.0000 0.0000 -8.1203 0.0000 -8.1203 -8.1203 0.0000 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 0.1206 0.0915 0.0000 0.0000 0.4205 -8.7530 0.0000 0.0000 0.0000 -8.1204 0.0000 -8.1204 -8.1204 0.0000 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 0.1206 0.0916 0.0000 0.0000 0.4205 -8.7533 0.0000 0.0000 0.0000 -8.1206 0.0000 -8.1206 -8.1206 0.0000 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 0.1207 0.0920 0.0000 0.0000 0.4203 -8.7540 0.0000 0.0000 0.0000 -8.1210 0.0000 -8.1210 -8.1210 0.0000 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 0.1212 0.0931 0.0000 0.0000 0.4201 -8.7553 0.0000 0.0000 0.0000 -8.1209 0.0000 -8.1209 -8.1209 0.0000 BRACKET: 0.0319997 0.000307615 -0.0391657 -0.018513 0.0227844 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 0.1209 0.0924 0.0000 0.0000 0.4202 -8.7546 0.0000 0.0000 0.0000 -8.1210 0.0000 -8.1210 -8.1210 0.0000 BRACKET: 0.0213331 0.000134095 -0.018513 5.15485e-07 0.0227844 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.31996e-06 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 790 0.1209 0.0924 0.0000 0.0000 0.4202 -8.7546 0.0000 0.0000 0.0000 -8.1212 0.0000 -8.1212 -8.1212 0.0000 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 0.1208 0.0924 0.0000 0.0000 0.4202 -8.7547 0.0000 0.0000 0.0000 -8.1213 0.0000 -8.1213 -8.1213 0.0000 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 0.1208 0.0923 0.0000 0.0000 0.4202 -8.7547 0.0000 0.0000 0.0000 -8.1214 0.0000 -8.1214 -8.1214 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 0.1207 0.0924 0.0000 0.0000 0.4202 -8.7549 0.0000 0.0000 0.0000 -8.1216 0.0000 -8.1216 -8.1216 0.0000 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 0.1208 0.0930 0.0000 0.0000 0.4202 -8.7551 0.0000 0.0000 0.0000 -8.1211 0.0000 -8.1211 -8.1211 0.0000 BRACKET: 0.0350032 0.000470174 -0.0220842 -0.00096817 0.0412654 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 0.1207 0.0924 0.0000 0.0000 0.4202 -8.7549 0.0000 0.0000 0.0000 -8.1216 0.0000 -8.1216 -8.1216 0.0000 BRACKET: 0.0140013 0.000134485 -0.0220842 -0.00096817 0.00325509 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 0.1207 0.0924 0.0000 0.0000 0.4202 -8.7549 0.0000 0.0000 0.0000 -8.1216 0.0000 -8.1216 -8.1216 0.0000 BRACKET: 0.00233355 2.92728e-06 -0.00096817 -1.04483e-09 0.00325509 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.48411e-06 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 0.1207 0.0924 0.0000 0.0000 0.4202 -8.7549 0.0000 0.0000 0.0000 -8.1217 0.0000 -8.1217 -8.1217 0.0000 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 0.1206 0.0924 0.0000 0.0000 0.4202 -8.7549 0.0000 0.0000 0.0000 -8.1217 0.0000 -8.1217 -8.1217 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 0.1205 0.0924 0.0000 0.0000 0.4201 -8.7549 0.0000 0.0000 0.0000 -8.1219 0.0000 -8.1219 -8.1219 0.0000 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 800 0.1203 0.0926 0.0000 0.0000 0.4201 -8.7550 0.0000 0.0000 0.0000 -8.1220 0.0000 -8.1220 -8.1220 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 WRITING COORDINATES TO DCD FILE AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 0.1201 0.0934 0.0000 0.0000 0.4199 -8.7551 0.0000 0.0000 0.0000 -8.1217 0.0000 -8.1217 -8.1217 0.0000 BRACKET: 0.036302 0.000348751 -0.0184205 -0.00200313 0.0308217 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 0.1203 0.0926 0.0000 0.0000 0.4200 -8.7550 0.0000 0.0000 0.0000 -8.1220 0.0000 -8.1220 -8.1220 0.0000 BRACKET: 0.0242014 0.000349626 -0.00200313 0.00127994 0.0308217 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 0.1203 0.0926 0.0000 0.0000 0.4200 -8.7550 0.0000 0.0000 0.0000 -8.1220 0.0000 -8.1220 -8.1220 0.0000 BRACKET: 0.00242014 1.47892e-06 -0.00200313 7.05356e-09 0.00127994 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.07715e-06 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 0.1203 0.0926 0.0000 0.0000 0.4200 -8.7550 0.0000 0.0000 0.0000 -8.1221 0.0000 -8.1221 -8.1221 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 0.1203 0.0926 0.0000 0.0000 0.4200 -8.7550 0.0000 0.0000 0.0000 -8.1221 0.0000 -8.1221 -8.1221 0.0000 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 0.1203 0.0926 0.0000 0.0000 0.4200 -8.7551 0.0000 0.0000 0.0000 -8.1222 0.0000 -8.1222 -8.1222 0.0000 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 0.1202 0.0928 0.0000 0.0000 0.4199 -8.7553 0.0000 0.0000 0.0000 -8.1224 0.0000 -8.1224 -8.1224 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 0.1203 0.0932 0.0000 0.0000 0.4198 -8.7556 0.0000 0.0000 0.0000 -8.1222 0.0000 -8.1222 -8.1222 0.0000 BRACKET: 0.0431187 0.000127456 -0.0123697 -0.00396785 0.0128356 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 0.1203 0.0928 0.0000 0.0000 0.4199 -8.7554 0.0000 0.0000 0.0000 -8.1224 0.0000 -8.1224 -8.1224 0.0000 BRACKET: 0.0287458 0.000140923 -0.00396785 8.65698e-09 0.0128356 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.4656e-06 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 810 0.1202 0.0929 0.0000 0.0000 0.4198 -8.7554 0.0000 0.0000 0.0000 -8.1224 0.0000 -8.1224 -8.1224 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 0.1202 0.0930 0.0000 0.0000 0.4197 -8.7554 0.0000 0.0000 0.0000 -8.1225 0.0000 -8.1225 -8.1225 0.0000 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 0.1201 0.0931 0.0000 0.0000 0.4196 -8.7554 0.0000 0.0000 0.0000 -8.1226 0.0000 -8.1226 -8.1226 0.0000 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 0.1199 0.0935 0.0000 0.0000 0.4193 -8.7554 0.0000 0.0000 0.0000 -8.1226 0.0000 -8.1226 -8.1226 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 0.1198 0.0947 0.0000 0.0000 0.4187 -8.7554 0.0000 0.0000 0.0000 -8.1222 0.0000 -8.1222 -8.1222 0.0000 BRACKET: 0.0359335 0.000465096 -0.00996627 0.00472399 0.0341061 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 0.1200 0.0934 0.0000 0.0000 0.4194 -8.7554 0.0000 0.0000 0.0000 -8.1226 0.0000 -8.1226 -8.1226 0.0000 BRACKET: 0.0119778 4.04938e-05 -0.00996627 -2.87581e-08 0.00472399 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.23464e-06 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 0.1199 0.0934 0.0000 0.0000 0.4193 -8.7554 0.0000 0.0000 0.0000 -8.1227 0.0000 -8.1227 -8.1227 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 0.1199 0.0935 0.0000 0.0000 0.4193 -8.7554 0.0000 0.0000 0.0000 -8.1227 0.0000 -8.1227 -8.1227 0.0000 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 0.1198 0.0937 0.0000 0.0000 0.4192 -8.7554 0.0000 0.0000 0.0000 -8.1227 0.0000 -8.1227 -8.1227 0.0000 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 0.1197 0.0940 0.0000 0.0000 0.4190 -8.7553 0.0000 0.0000 0.0000 -8.1227 0.0000 -8.1227 -8.1227 0.0000 BRACKET: 0.0237224 6.41294e-05 -0.00687926 -0.00141215 0.00952214 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 820 0.1198 0.0937 0.0000 0.0000 0.4191 -8.7554 0.0000 0.0000 0.0000 -8.1227 0.0000 -8.1227 -8.1227 0.0000 BRACKET: 0.0158149 6.55715e-05 -0.00141215 -2.58537e-09 0.00952214 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 6.96678e-07 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 0.1198 0.0937 0.0000 0.0000 0.4191 -8.7554 0.0000 0.0000 0.0000 -8.1228 0.0000 -8.1228 -8.1228 0.0000 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 0.1198 0.0937 0.0000 0.0000 0.4191 -8.7554 0.0000 0.0000 0.0000 -8.1228 0.0000 -8.1228 -8.1228 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 0.1199 0.0936 0.0000 0.0000 0.4191 -8.7554 0.0000 0.0000 0.0000 -8.1228 0.0000 -8.1228 -8.1228 0.0000 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 0.1200 0.0936 0.0000 0.0000 0.4190 -8.7554 0.0000 0.0000 0.0000 -8.1228 0.0000 -8.1228 -8.1228 0.0000 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 0.1203 0.0937 0.0000 0.0000 0.4189 -8.7555 0.0000 0.0000 0.0000 -8.1227 0.0000 -8.1227 -8.1227 0.0000 BRACKET: 0.0527596 0.000183089 -0.00290966 0.00114771 0.00926319 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 0.1199 0.0936 0.0000 0.0000 0.4190 -8.7554 0.0000 0.0000 0.0000 -8.1228 0.0000 -8.1228 -8.1228 0.0000 BRACKET: 0.0175865 1.83483e-05 -0.00290966 -1.35039e-08 0.00114771 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.72153e-07 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 0.1200 0.0936 0.0000 0.0000 0.4190 -8.7554 0.0000 0.0000 0.0000 -8.1229 0.0000 -8.1229 -8.1229 0.0000 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 0.1200 0.0936 0.0000 0.0000 0.4190 -8.7554 0.0000 0.0000 0.0000 -8.1229 0.0000 -8.1229 -8.1229 0.0000 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 0.1201 0.0935 0.0000 0.0000 0.4189 -8.7554 0.0000 0.0000 0.0000 -8.1229 0.0000 -8.1229 -8.1229 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 830 0.1202 0.0935 0.0000 0.0000 0.4187 -8.7554 0.0000 0.0000 0.0000 -8.1230 0.0000 -8.1230 -8.1230 0.0000 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 0.1205 0.0935 0.0000 0.0000 0.4184 -8.7554 0.0000 0.0000 0.0000 -8.1231 0.0000 -8.1231 -8.1231 0.0000 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 0.1212 0.0936 0.0000 0.0000 0.4178 -8.7555 0.0000 0.0000 0.0000 -8.1228 0.0000 -8.1228 -8.1228 0.0000 BRACKET: 0.0819962 0.000272164 -0.00415481 0.000411972 0.00954575 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 0.1205 0.0935 0.0000 0.0000 0.4185 -8.7554 0.0000 0.0000 0.0000 -8.1231 0.0000 -8.1231 -8.1231 0.0000 BRACKET: 0.0273321 5.16518e-05 -0.00415481 -4.47093e-05 0.000411972 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 0.1205 0.0935 0.0000 0.0000 0.4185 -8.7554 0.0000 0.0000 0.0000 -8.1231 0.0000 -8.1231 -8.1231 0.0000 BRACKET: 0.00273321 5.07881e-07 -4.47093e-05 9.58828e-07 0.000411972 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 0.1205 0.0935 0.0000 0.0000 0.4185 -8.7554 0.0000 0.0000 0.0000 -8.1231 0.0000 -8.1231 -8.1231 0.0000 BRACKET: 0.00248722 5.07881e-07 -3.60798e-06 9.58828e-07 0.000411972 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 0.1205 0.0935 0.0000 0.0000 0.4185 -8.7554 0.0000 0.0000 0.0000 -8.1231 0.0000 -8.1231 -8.1231 0.0000 BRACKET: 2.73321e-05 3.8952e-11 -3.60798e-06 -1.95676e-11 9.58828e-07 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.24553e-06 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 0.1204 0.0935 0.0000 0.0000 0.4185 -8.7554 0.0000 0.0000 0.0000 -8.1231 0.0000 -8.1231 -8.1231 0.0000 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 0.1204 0.0935 0.0000 0.0000 0.4185 -8.7554 0.0000 0.0000 0.0000 -8.1231 0.0000 -8.1231 -8.1231 0.0000 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 0.1203 0.0935 0.0000 0.0000 0.4184 -8.7554 0.0000 0.0000 0.0000 -8.1232 0.0000 -8.1232 -8.1232 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 840 0.1201 0.0937 0.0000 0.0000 0.4184 -8.7555 0.0000 0.0000 0.0000 -8.1232 0.0000 -8.1232 -8.1232 0.0000 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 0.1199 0.0940 0.0000 0.0000 0.4184 -8.7555 0.0000 0.0000 0.0000 -8.1231 0.0000 -8.1231 -8.1231 0.0000 BRACKET: 0.0339202 9.53377e-05 -0.00689829 -0.0013412 0.00977319 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 0.1201 0.0937 0.0000 0.0000 0.4184 -8.7555 0.0000 0.0000 0.0000 -8.1232 0.0000 -8.1232 -8.1232 0.0000 BRACKET: 0.0226135 9.71677e-05 -0.0013412 -1.00173e-08 0.00977319 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.70711e-07 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 0.1201 0.0937 0.0000 0.0000 0.4185 -8.7555 0.0000 0.0000 0.0000 -8.1233 0.0000 -8.1233 -8.1233 0.0000 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 0.1200 0.0937 0.0000 0.0000 0.4185 -8.7555 0.0000 0.0000 0.0000 -8.1233 0.0000 -8.1233 -8.1233 0.0000 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 0.1200 0.0937 0.0000 0.0000 0.4186 -8.7555 0.0000 0.0000 0.0000 -8.1233 0.0000 -8.1233 -8.1233 0.0000 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 0.1199 0.0937 0.0000 0.0000 0.4187 -8.7556 0.0000 0.0000 0.0000 -8.1234 0.0000 -8.1234 -8.1234 0.0000 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 0.1197 0.0939 0.0000 0.0000 0.4189 -8.7558 0.0000 0.0000 0.0000 -8.1233 0.0000 -8.1233 -8.1233 0.0000 BRACKET: 0.0418688 4.42134e-05 -0.00468105 -0.00165495 0.00439735 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 0.1198 0.0937 0.0000 0.0000 0.4187 -8.7556 0.0000 0.0000 0.0000 -8.1234 0.0000 -8.1234 -8.1234 0.0000 BRACKET: 0.0279125 4.45892e-05 -0.00165495 -7.09095e-09 0.00439735 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.21818e-06 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 0.1198 0.0937 0.0000 0.0000 0.4188 -8.7557 0.0000 0.0000 0.0000 -8.1234 0.0000 -8.1234 -8.1234 0.0000 PRESSURE: 850 0 0 0 0 0 0 0 0 0 GPRESSURE: 850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 850 0.1198 0.0937 0.0000 0.0000 0.4188 -8.7557 0.0000 0.0000 0.0000 -8.1234 0.0000 -8.1234 -8.1234 0.0000 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 0.1198 0.0936 0.0000 0.0000 0.4189 -8.7557 0.0000 0.0000 0.0000 -8.1235 0.0000 -8.1235 -8.1235 0.0000 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 0.1197 0.0935 0.0000 0.0000 0.4191 -8.7558 0.0000 0.0000 0.0000 -8.1235 0.0000 -8.1235 -8.1235 0.0000 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 0.1196 0.0935 0.0000 0.0000 0.4194 -8.7560 0.0000 0.0000 0.0000 -8.1235 0.0000 -8.1235 -8.1235 0.0000 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 0.1197 0.0936 0.0000 0.0000 0.4201 -8.7564 0.0000 0.0000 0.0000 -8.1231 0.0000 -8.1231 -8.1231 0.0000 BRACKET: 0.0642996 0.000490911 -0.00430464 0.0035733 0.0193314 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 0.1197 0.0935 0.0000 0.0000 0.4192 -8.7560 0.0000 0.0000 0.0000 -8.1236 0.0000 -8.1236 -8.1236 0.0000 BRACKET: 0.0214332 2.52076e-05 -0.00430464 -3.58981e-08 0.0035733 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.64249e-06 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 0.1196 0.0935 0.0000 0.0000 0.4193 -8.7560 0.0000 0.0000 0.0000 -8.1236 0.0000 -8.1236 -8.1236 0.0000 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 0.1196 0.0935 0.0000 0.0000 0.4194 -8.7561 0.0000 0.0000 0.0000 -8.1236 0.0000 -8.1236 -8.1236 0.0000 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 0.1195 0.0935 0.0000 0.0000 0.4195 -8.7562 0.0000 0.0000 0.0000 -8.1237 0.0000 -8.1237 -8.1237 0.0000 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 0.1194 0.0936 0.0000 0.0000 0.4197 -8.7565 0.0000 0.0000 0.0000 -8.1237 0.0000 -8.1237 -8.1237 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 860 0.1191 0.0940 0.0000 0.0000 0.4202 -8.7570 0.0000 0.0000 0.0000 -8.1237 0.0000 -8.1237 -8.1237 0.0000 BRACKET: 0.0279478 6.26508e-05 -0.00982955 -0.00323375 0.00995916 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 0.1193 0.0937 0.0000 0.0000 0.4198 -8.7566 0.0000 0.0000 0.0000 -8.1238 0.0000 -8.1238 -8.1238 0.0000 BRACKET: 0.0186319 7.00353e-05 -0.00323375 -9.09844e-08 0.00995916 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.39284e-06 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 0.1192 0.0937 0.0000 0.0000 0.4199 -8.7566 0.0000 0.0000 0.0000 -8.1238 0.0000 -8.1238 -8.1238 0.0000 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 0.1192 0.0937 0.0000 0.0000 0.4199 -8.7566 0.0000 0.0000 0.0000 -8.1238 0.0000 -8.1238 -8.1238 0.0000 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 0.1190 0.0937 0.0000 0.0000 0.4200 -8.7567 0.0000 0.0000 0.0000 -8.1239 0.0000 -8.1239 -8.1239 0.0000 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 0.1188 0.0937 0.0000 0.0000 0.4202 -8.7567 0.0000 0.0000 0.0000 -8.1240 0.0000 -8.1240 -8.1240 0.0000 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 0.1184 0.0938 0.0000 0.0000 0.4206 -8.7569 0.0000 0.0000 0.0000 -8.1241 0.0000 -8.1241 -8.1241 0.0000 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 0.1176 0.0943 0.0000 0.0000 0.4214 -8.7572 0.0000 0.0000 0.0000 -8.1239 0.0000 -8.1239 -8.1239 0.0000 BRACKET: 0.0599194 0.000175602 -0.00782055 -0.00171244 0.0105045 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 0.1182 0.0939 0.0000 0.0000 0.4207 -8.7569 0.0000 0.0000 0.0000 -8.1241 0.0000 -8.1241 -8.1241 0.0000 BRACKET: 0.0399463 0.000180396 -0.00171244 -3.52492e-08 0.0105045 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.17371e-06 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 0.1182 0.0938 0.0000 0.0000 0.4208 -8.7570 0.0000 0.0000 0.0000 -8.1241 0.0000 -8.1241 -8.1241 0.0000 PRESSURE: 870 0 0 0 0 0 0 0 0 0 GPRESSURE: 870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 870 0.1182 0.0938 0.0000 0.0000 0.4209 -8.7570 0.0000 0.0000 0.0000 -8.1242 0.0000 -8.1242 -8.1242 0.0000 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 0.1181 0.0937 0.0000 0.0000 0.4210 -8.7571 0.0000 0.0000 0.0000 -8.1242 0.0000 -8.1242 -8.1242 0.0000 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 0.1179 0.0937 0.0000 0.0000 0.4213 -8.7572 0.0000 0.0000 0.0000 -8.1243 0.0000 -8.1243 -8.1243 0.0000 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 0.1176 0.0936 0.0000 0.0000 0.4218 -8.7574 0.0000 0.0000 0.0000 -8.1245 0.0000 -8.1245 -8.1245 0.0000 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 0.1170 0.0937 0.0000 0.0000 0.4229 -8.7579 0.0000 0.0000 0.0000 -8.1242 0.0000 -8.1242 -8.1242 0.0000 BRACKET: 0.0483058 0.000217161 -0.0122433 -0.00274974 0.0162362 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 0.1175 0.0935 0.0000 0.0000 0.4220 -8.7575 0.0000 0.0000 0.0000 -8.1245 0.0000 -8.1245 -8.1245 0.0000 BRACKET: 0.0322039 0.000223574 -0.00274974 5.48308e-08 0.0162362 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.42115e-06 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 0.1175 0.0935 0.0000 0.0000 0.4220 -8.7575 0.0000 0.0000 0.0000 -8.1245 0.0000 -8.1245 -8.1245 0.0000 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 0.1175 0.0934 0.0000 0.0000 0.4221 -8.7575 0.0000 0.0000 0.0000 -8.1246 0.0000 -8.1246 -8.1246 0.0000 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 0.1174 0.0933 0.0000 0.0000 0.4222 -8.7575 0.0000 0.0000 0.0000 -8.1246 0.0000 -8.1246 -8.1246 0.0000 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 0.1174 0.0931 0.0000 0.0000 0.4224 -8.7575 0.0000 0.0000 0.0000 -8.1247 0.0000 -8.1247 -8.1247 0.0000 PRESSURE: 880 0 0 0 0 0 0 0 0 0 GPRESSURE: 880 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 880 0.1173 0.0927 0.0000 0.0000 0.4228 -8.7576 0.0000 0.0000 0.0000 -8.1248 0.0000 -8.1248 -8.1248 0.0000 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 0.1173 0.0924 0.0000 0.0000 0.4235 -8.7577 0.0000 0.0000 0.0000 -8.1244 0.0000 -8.1244 -8.1244 0.0000 BRACKET: 0.0458659 0.000394841 -0.0118355 0.000539375 0.0252857 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 0.1173 0.0927 0.0000 0.0000 0.4227 -8.7576 0.0000 0.0000 0.0000 -8.1248 0.0000 -8.1248 -8.1248 0.0000 BRACKET: 0.0321061 0.000394841 -0.000698059 0.000539375 0.0252857 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 0.1173 0.0927 0.0000 0.0000 0.4227 -8.7576 0.0000 0.0000 0.0000 -8.1248 0.0000 -8.1248 -8.1248 0.0000 BRACKET: 0.00152886 3.01023e-07 -0.000698059 5.79042e-10 0.000539375 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.07111e-06 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 0.1173 0.0927 0.0000 0.0000 0.4228 -8.7576 0.0000 0.0000 0.0000 -8.1249 0.0000 -8.1249 -8.1249 0.0000 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 0.1173 0.0927 0.0000 0.0000 0.4228 -8.7576 0.0000 0.0000 0.0000 -8.1249 0.0000 -8.1249 -8.1249 0.0000 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 0.1172 0.0926 0.0000 0.0000 0.4229 -8.7577 0.0000 0.0000 0.0000 -8.1250 0.0000 -8.1250 -8.1250 0.0000 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 0.1172 0.0926 0.0000 0.0000 0.4230 -8.7578 0.0000 0.0000 0.0000 -8.1251 0.0000 -8.1251 -8.1251 0.0000 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 0.1171 0.0926 0.0000 0.0000 0.4233 -8.7581 0.0000 0.0000 0.0000 -8.1250 0.0000 -8.1250 -8.1250 0.0000 BRACKET: 0.0243798 8.03447e-05 -0.0134947 -0.00627864 0.00815253 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 0.1171 0.0925 0.0000 0.0000 0.4232 -8.7579 0.0000 0.0000 0.0000 -8.1251 0.0000 -8.1251 -8.1251 0.0000 BRACKET: 0.0162532 3.74286e-05 -0.00627864 6.2999e-08 0.00815253 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.9583e-06 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 890 0.1172 0.0925 0.0000 0.0000 0.4232 -8.7580 0.0000 0.0000 0.0000 -8.1251 0.0000 -8.1251 -8.1251 0.0000 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 0.1172 0.0924 0.0000 0.0000 0.4232 -8.7580 0.0000 0.0000 0.0000 -8.1251 0.0000 -8.1251 -8.1251 0.0000 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 0.1172 0.0924 0.0000 0.0000 0.4232 -8.7580 0.0000 0.0000 0.0000 -8.1252 0.0000 -8.1252 -8.1252 0.0000 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 0.1174 0.0922 0.0000 0.0000 0.4233 -8.7582 0.0000 0.0000 0.0000 -8.1253 0.0000 -8.1253 -8.1253 0.0000 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 0.1176 0.0920 0.0000 0.0000 0.4235 -8.7584 0.0000 0.0000 0.0000 -8.1253 0.0000 -8.1253 -8.1253 0.0000 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 0.1184 0.0919 0.0000 0.0000 0.4237 -8.7588 0.0000 0.0000 0.0000 -8.1248 0.0000 -8.1248 -8.1248 0.0000 BRACKET: 0.048806 0.000498051 -0.00795196 0.0036781 0.0269354 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 0.1175 0.0920 0.0000 0.0000 0.4234 -8.7583 0.0000 0.0000 0.0000 -8.1253 0.0000 -8.1253 -8.1253 0.0000 BRACKET: 0.0162687 4.42262e-05 -0.00795196 5.303e-08 0.0036781 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.22039e-06 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 0.1176 0.0920 0.0000 0.0000 0.4234 -8.7584 0.0000 0.0000 0.0000 -8.1254 0.0000 -8.1254 -8.1254 0.0000 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 0.1177 0.0919 0.0000 0.0000 0.4234 -8.7584 0.0000 0.0000 0.0000 -8.1254 0.0000 -8.1254 -8.1254 0.0000 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 0.1178 0.0918 0.0000 0.0000 0.4234 -8.7585 0.0000 0.0000 0.0000 -8.1255 0.0000 -8.1255 -8.1255 0.0000 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 900 0.1182 0.0915 0.0000 0.0000 0.4235 -8.7587 0.0000 0.0000 0.0000 -8.1256 0.0000 -8.1256 -8.1256 0.0000 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 0.1188 0.0911 0.0000 0.0000 0.4236 -8.7592 0.0000 0.0000 0.0000 -8.1257 0.0000 -8.1257 -8.1257 0.0000 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 0.1203 0.0905 0.0000 0.0000 0.4237 -8.7601 0.0000 0.0000 0.0000 -8.1256 0.0000 -8.1256 -8.1256 0.0000 BRACKET: 0.0449239 0.000177494 -0.0128218 -0.00344478 0.0152945 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 0.1191 0.0910 0.0000 0.0000 0.4236 -8.7594 0.0000 0.0000 0.0000 -8.1257 0.0000 -8.1257 -8.1257 0.0000 BRACKET: 0.0299493 0.000186972 -0.00344478 8.76035e-07 0.0152945 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.87038e-06 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 0.1189 0.0912 0.0000 0.0000 0.4236 -8.7595 0.0000 0.0000 0.0000 -8.1259 0.0000 -8.1259 -8.1259 0.0000 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 0.1187 0.0915 0.0000 0.0000 0.4237 -8.7597 0.0000 0.0000 0.0000 -8.1258 0.0000 -8.1258 -8.1258 0.0000 BRACKET: 0.02 0.000158917 -0.0287038 -0.00307973 0.0225441 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 0.1188 0.0912 0.0000 0.0000 0.4236 -8.7596 0.0000 0.0000 0.0000 -8.1259 0.0000 -8.1259 -8.1259 0.0000 BRACKET: 0.01 9.91728e-05 -0.00307973 7.04247e-09 0.0225441 NEW SEARCH DIRECTION INITIAL STEP: 0.005 GRADIENT TOLERANCE: 6.3992e-07 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 0.1188 0.0912 0.0000 0.0000 0.4236 -8.7596 0.0000 0.0000 0.0000 -8.1259 0.0000 -8.1259 -8.1259 0.0000 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 0.1189 0.0911 0.0000 0.0000 0.4236 -8.7596 0.0000 0.0000 0.0000 -8.1259 0.0000 -8.1259 -8.1259 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 0.1189 0.0911 0.0000 0.0000 0.4236 -8.7596 0.0000 0.0000 0.0000 -8.1260 0.0000 -8.1260 -8.1260 0.0000 PRESSURE: 910 0 0 0 0 0 0 0 0 0 GPRESSURE: 910 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 910 0.1190 0.0911 0.0000 0.0000 0.4236 -8.7596 0.0000 0.0000 0.0000 -8.1260 0.0000 -8.1260 -8.1260 0.0000 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 0.1193 0.0911 0.0000 0.0000 0.4235 -8.7597 0.0000 0.0000 0.0000 -8.1258 0.0000 -8.1258 -8.1258 0.0000 BRACKET: 0.0464458 0.000145452 -0.00270038 0.000998502 0.0083965 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 0.1190 0.0911 0.0000 0.0000 0.4236 -8.7596 0.0000 0.0000 0.0000 -8.1260 0.0000 -8.1260 -8.1260 0.0000 BRACKET: 0.0154819 1.52608e-05 -0.00270038 -3.97675e-09 0.000998502 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.13201e-07 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 0.1191 0.0910 0.0000 0.0000 0.4235 -8.7596 0.0000 0.0000 0.0000 -8.1260 0.0000 -8.1260 -8.1260 0.0000 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 0.1192 0.0909 0.0000 0.0000 0.4235 -8.7596 0.0000 0.0000 0.0000 -8.1260 0.0000 -8.1260 -8.1260 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 0.1195 0.0907 0.0000 0.0000 0.4234 -8.7596 0.0000 0.0000 0.0000 -8.1261 0.0000 -8.1261 -8.1261 0.0000 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 0.1200 0.0903 0.0000 0.0000 0.4232 -8.7595 0.0000 0.0000 0.0000 -8.1260 0.0000 -8.1260 -8.1260 0.0000 BRACKET: 0.0279994 2.754e-05 -0.00434452 -0.00155703 0.00401792 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 0.1196 0.0906 0.0000 0.0000 0.4233 -8.7596 0.0000 0.0000 0.0000 -8.1261 0.0000 -8.1261 -8.1261 0.0000 BRACKET: 0.0186663 2.70265e-05 -0.00155703 1.45821e-09 0.00401792 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.9527e-07 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 0.1197 0.0905 0.0000 0.0000 0.4233 -8.7596 0.0000 0.0000 0.0000 -8.1261 0.0000 -8.1261 -8.1261 0.0000 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 0.1199 0.0904 0.0000 0.0000 0.4232 -8.7596 0.0000 0.0000 0.0000 -8.1261 0.0000 -8.1261 -8.1261 0.0000 PRESSURE: 920 0 0 0 0 0 0 0 0 0 GPRESSURE: 920 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 920 0.1201 0.0902 0.0000 0.0000 0.4231 -8.7595 0.0000 0.0000 0.0000 -8.1261 0.0000 -8.1261 -8.1261 0.0000 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 0.1206 0.0899 0.0000 0.0000 0.4228 -8.7595 0.0000 0.0000 0.0000 -8.1262 0.0000 -8.1262 -8.1262 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 0.1218 0.0894 0.0000 0.0000 0.4224 -8.7595 0.0000 0.0000 0.0000 -8.1260 0.0000 -8.1260 -8.1260 0.0000 BRACKET: 0.0556993 0.000184659 -0.00231099 0.00133087 0.0086151 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 0.1204 0.0900 0.0000 0.0000 0.4229 -8.7595 0.0000 0.0000 0.0000 -8.1262 0.0000 -8.1262 -8.1262 0.0000 BRACKET: 0.0185664 1.36137e-05 -0.00231099 -8.97747e-09 0.00133087 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.60257e-07 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 0.1205 0.0900 0.0000 0.0000 0.4228 -8.7595 0.0000 0.0000 0.0000 -8.1262 0.0000 -8.1262 -8.1262 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 0.1206 0.0899 0.0000 0.0000 0.4228 -8.7595 0.0000 0.0000 0.0000 -8.1262 0.0000 -8.1262 -8.1262 0.0000 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 0.1208 0.0898 0.0000 0.0000 0.4226 -8.7595 0.0000 0.0000 0.0000 -8.1262 0.0000 -8.1262 -8.1262 0.0000 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 0.1213 0.0897 0.0000 0.0000 0.4223 -8.7595 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 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 0.1221 0.0894 0.0000 0.0000 0.4217 -8.7594 0.0000 0.0000 0.0000 -8.1262 0.0000 -8.1262 -8.1262 0.0000 BRACKET: 0.0503518 9.3742e-05 -0.00280435 -5.9635e-06 0.0055913 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 0.1213 0.0896 0.0000 0.0000 0.4222 -8.7595 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 0.0000 BRACKET: 0.0201407 2.35843e-05 -0.00280435 -5.9635e-06 0.000553733 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 930 0.1213 0.0897 0.0000 0.0000 0.4223 -8.7595 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 0.0000 BRACKET: 0.0171196 2.35843e-05 -0.00280435 -5.9635e-06 5.00059e-05 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 0.1213 0.0897 0.0000 0.0000 0.4223 -8.7595 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 0.0000 BRACKET: 0.000335679 7.49869e-09 -5.9635e-06 -1.52111e-12 5.00059e-05 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.49281e-07 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 0.1214 0.0896 0.0000 0.0000 0.4222 -8.7595 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 0.0000 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 0.1215 0.0895 0.0000 0.0000 0.4222 -8.7595 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 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 0.1217 0.0894 0.0000 0.0000 0.4221 -8.7595 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 0.0000 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 0.1221 0.0892 0.0000 0.0000 0.4219 -8.7595 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 0.0000 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 0.1231 0.0888 0.0000 0.0000 0.4214 -8.7596 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 0.0000 BRACKET: 0.0504885 7.26027e-05 -0.0022763 -5.96995e-05 0.00437378 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 0.1222 0.0892 0.0000 0.0000 0.4218 -8.7595 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 0.0000 BRACKET: 0.0201954 1.9657e-05 -0.0022763 -5.96995e-05 0.000383632 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 0.1221 0.0892 0.0000 0.0000 0.4219 -8.7595 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 0.0000 BRACKET: 0.0033659 5.5869e-07 -5.96995e-05 -1.29109e-10 0.000383632 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.22716e-07 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 0.1222 0.0891 0.0000 0.0000 0.4218 -8.7595 0.0000 0.0000 0.0000 -8.1263 0.0000 -8.1263 -8.1263 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 940 0.1223 0.0891 0.0000 0.0000 0.4218 -8.7595 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 0.1224 0.0889 0.0000 0.0000 0.4218 -8.7595 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 0.1226 0.0887 0.0000 0.0000 0.4217 -8.7594 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 BRACKET: 0.0232012 1.46738e-05 -0.00267397 -0.00112078 0.0019856 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 0.1225 0.0889 0.0000 0.0000 0.4217 -8.7594 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 BRACKET: 0.0154674 9.81561e-06 -0.00112078 5.76306e-11 0.0019856 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.72195e-07 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 0.1225 0.0888 0.0000 0.0000 0.4217 -8.7594 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 0.1225 0.0888 0.0000 0.0000 0.4217 -8.7594 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 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 0.1225 0.0888 0.0000 0.0000 0.4217 -8.7594 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 0.1225 0.0888 0.0000 0.0000 0.4217 -8.7594 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 0.1225 0.0888 0.0000 0.0000 0.4216 -8.7593 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 BRACKET: 0.0453796 5.53829e-05 -0.00187102 -2.01529e-05 0.00368142 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 0.1225 0.0888 0.0000 0.0000 0.4217 -8.7593 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 BRACKET: 0.0181519 1.43034e-05 -0.00187102 -2.01529e-05 0.000350015 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 950 0.1225 0.0888 0.0000 0.0000 0.4217 -8.7594 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 BRACKET: 0.00302531 4.99465e-07 -2.01529e-05 1.68639e-05 0.000350015 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 0.1225 0.0888 0.0000 0.0000 0.4217 -8.7594 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 BRACKET: 0.000302531 1.65965e-09 -2.01529e-05 -7.21124e-12 1.68639e-05 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.77746e-07 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 0.1225 0.0887 0.0000 0.0000 0.4217 -8.7593 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 0.1225 0.0887 0.0000 0.0000 0.4217 -8.7593 0.0000 0.0000 0.0000 -8.1265 0.0000 -8.1265 -8.1265 0.0000 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 0.1225 0.0886 0.0000 0.0000 0.4216 -8.7593 0.0000 0.0000 0.0000 -8.1265 0.0000 -8.1265 -8.1265 0.0000 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 0.1225 0.0885 0.0000 0.0000 0.4216 -8.7592 0.0000 0.0000 0.0000 -8.1265 0.0000 -8.1265 -8.1265 0.0000 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 0.1226 0.0883 0.0000 0.0000 0.4216 -8.7590 0.0000 0.0000 0.0000 -8.1265 0.0000 -8.1265 -8.1265 0.0000 BRACKET: 0.0415538 3.13613e-05 -0.00214083 -0.000504312 0.00276838 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 0.1225 0.0885 0.0000 0.0000 0.4216 -8.7591 0.0000 0.0000 0.0000 -8.1265 0.0000 -8.1265 -8.1265 0.0000 BRACKET: 0.0277025 3.24377e-05 -0.000504312 1.7979e-08 0.00276838 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.15434e-07 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 0.1226 0.0884 0.0000 0.0000 0.4216 -8.7591 0.0000 0.0000 0.0000 -8.1265 0.0000 -8.1265 -8.1265 0.0000 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 0.1226 0.0884 0.0000 0.0000 0.4216 -8.7591 0.0000 0.0000 0.0000 -8.1265 0.0000 -8.1265 -8.1265 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 960 0.1226 0.0883 0.0000 0.0000 0.4217 -8.7591 0.0000 0.0000 0.0000 -8.1265 0.0000 -8.1265 -8.1265 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 0.1226 0.0881 0.0000 0.0000 0.4218 -8.7590 0.0000 0.0000 0.0000 -8.1266 0.0000 -8.1266 -8.1266 0.0000 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 0.1227 0.0878 0.0000 0.0000 0.4219 -8.7589 0.0000 0.0000 0.0000 -8.1266 0.0000 -8.1266 -8.1266 0.0000 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 0.1229 0.0873 0.0000 0.0000 0.4222 -8.7586 0.0000 0.0000 0.0000 -8.1264 0.0000 -8.1264 -8.1264 0.0000 BRACKET: 0.0753735 0.000207165 -0.0013945 0.00136457 0.00688045 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 0.1226 0.0879 0.0000 0.0000 0.4218 -8.7590 0.0000 0.0000 0.0000 -8.1266 0.0000 -8.1266 -8.1266 0.0000 BRACKET: 0.0251245 8.85322e-06 -0.0013945 3.23765e-08 0.00136457 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.70498e-07 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 0.1226 0.0879 0.0000 0.0000 0.4219 -8.7589 0.0000 0.0000 0.0000 -8.1266 0.0000 -8.1266 -8.1266 0.0000 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 0.1226 0.0878 0.0000 0.0000 0.4219 -8.7589 0.0000 0.0000 0.0000 -8.1266 0.0000 -8.1266 -8.1266 0.0000 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 0.1225 0.0877 0.0000 0.0000 0.4220 -8.7588 0.0000 0.0000 0.0000 -8.1266 0.0000 -8.1266 -8.1266 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 0.1224 0.0875 0.0000 0.0000 0.4221 -8.7587 0.0000 0.0000 0.0000 -8.1266 0.0000 -8.1266 -8.1266 0.0000 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 0.1222 0.0871 0.0000 0.0000 0.4225 -8.7585 0.0000 0.0000 0.0000 -8.1266 0.0000 -8.1266 -8.1266 0.0000 BRACKET: 0.0313527 2.91242e-05 -0.00375943 -0.00181413 0.00207577 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 970 0.1223 0.0873 0.0000 0.0000 0.4223 -8.7586 0.0000 0.0000 0.0000 -8.1267 0.0000 -8.1267 -8.1267 0.0000 BRACKET: 0.0209018 1.15773e-05 -0.00181413 4.46382e-08 0.00207577 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.14634e-07 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 0.1223 0.0872 0.0000 0.0000 0.4224 -8.7586 0.0000 0.0000 0.0000 -8.1267 0.0000 -8.1267 -8.1267 0.0000 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 0.1223 0.0871 0.0000 0.0000 0.4224 -8.7586 0.0000 0.0000 0.0000 -8.1267 0.0000 -8.1267 -8.1267 0.0000 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 0.1223 0.0869 0.0000 0.0000 0.4225 -8.7585 0.0000 0.0000 0.0000 -8.1267 0.0000 -8.1267 -8.1267 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 0.1223 0.0866 0.0000 0.0000 0.4228 -8.7584 0.0000 0.0000 0.0000 -8.1267 0.0000 -8.1267 -8.1267 0.0000 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 0.1224 0.0859 0.0000 0.0000 0.4233 -8.7582 0.0000 0.0000 0.0000 -8.1267 0.0000 -8.1267 -8.1267 0.0000 BRACKET: 0.0326101 3.02616e-05 -0.00296665 -0.000787199 0.00357098 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 0.1223 0.0865 0.0000 0.0000 0.4229 -8.7584 0.0000 0.0000 0.0000 -8.1267 0.0000 -8.1267 -8.1267 0.0000 BRACKET: 0.0217401 3.1807e-05 -0.000787199 4.19512e-08 0.00357098 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.27229e-07 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 0.1224 0.0864 0.0000 0.0000 0.4229 -8.7584 0.0000 0.0000 0.0000 -8.1267 0.0000 -8.1267 -8.1267 0.0000 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 0.1224 0.0863 0.0000 0.0000 0.4229 -8.7584 0.0000 0.0000 0.0000 -8.1267 0.0000 -8.1267 -8.1267 0.0000 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 0.1224 0.0862 0.0000 0.0000 0.4230 -8.7584 0.0000 0.0000 0.0000 -8.1268 0.0000 -8.1268 -8.1268 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 980 0.1225 0.0859 0.0000 0.0000 0.4232 -8.7584 0.0000 0.0000 0.0000 -8.1268 0.0000 -8.1268 -8.1268 0.0000 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 0.1228 0.0854 0.0000 0.0000 0.4235 -8.7585 0.0000 0.0000 0.0000 -8.1268 0.0000 -8.1268 -8.1268 0.0000 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 0.1233 0.0845 0.0000 0.0000 0.4242 -8.7586 0.0000 0.0000 0.0000 -8.1266 0.0000 -8.1266 -8.1266 0.0000 BRACKET: 0.0681445 0.000185124 -0.00148974 0.00129269 0.00685718 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 0.1227 0.0857 0.0000 0.0000 0.4234 -8.7585 0.0000 0.0000 0.0000 -8.1268 0.0000 -8.1268 -8.1268 0.0000 BRACKET: 0.0227148 9.05877e-06 -0.00148974 5.90827e-09 0.00129269 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.50296e-07 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 0.1226 0.0856 0.0000 0.0000 0.4234 -8.7585 0.0000 0.0000 0.0000 -8.1268 0.0000 -8.1268 -8.1268 0.0000 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 0.1226 0.0856 0.0000 0.0000 0.4234 -8.7585 0.0000 0.0000 0.0000 -8.1268 0.0000 -8.1268 -8.1268 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 0.1226 0.0856 0.0000 0.0000 0.4235 -8.7584 0.0000 0.0000 0.0000 -8.1268 0.0000 -8.1268 -8.1268 0.0000 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 0.1225 0.0855 0.0000 0.0000 0.4236 -8.7584 0.0000 0.0000 0.0000 -8.1269 0.0000 -8.1269 -8.1269 0.0000 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 0.1223 0.0853 0.0000 0.0000 0.4238 -8.7583 0.0000 0.0000 0.0000 -8.1269 0.0000 -8.1269 -8.1269 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 0.1221 0.0851 0.0000 0.0000 0.4242 -8.7582 0.0000 0.0000 0.0000 -8.1268 0.0000 -8.1268 -8.1268 0.0000 BRACKET: 0.0709303 7.1462e-05 -0.0018322 -0.000160838 0.00318374 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 990 0.1223 0.0853 0.0000 0.0000 0.4238 -8.7583 0.0000 0.0000 0.0000 -8.1269 0.0000 -8.1269 -8.1269 0.0000 BRACKET: 0.0283721 2.35624e-05 -0.0018322 -0.000160838 0.000173509 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 0.1223 0.0853 0.0000 0.0000 0.4238 -8.7583 0.0000 0.0000 0.0000 -8.1269 0.0000 -8.1269 -8.1269 0.0000 BRACKET: 0.00472869 2.12885e-07 -0.000160838 -1.09679e-09 0.000173509 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.85284e-07 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 0.1223 0.0853 0.0000 0.0000 0.4238 -8.7583 0.0000 0.0000 0.0000 -8.1269 0.0000 -8.1269 -8.1269 0.0000 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 0.1223 0.0853 0.0000 0.0000 0.4238 -8.7583 0.0000 0.0000 0.0000 -8.1269 0.0000 -8.1269 -8.1269 0.0000 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 0.1222 0.0853 0.0000 0.0000 0.4238 -8.7582 0.0000 0.0000 0.0000 -8.1269 0.0000 -8.1269 -8.1269 0.0000 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 0.1221 0.0852 0.0000 0.0000 0.4239 -8.7581 0.0000 0.0000 0.0000 -8.1270 0.0000 -8.1270 -8.1270 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 0.1218 0.0852 0.0000 0.0000 0.4239 -8.7580 0.0000 0.0000 0.0000 -8.1270 0.0000 -8.1270 -8.1270 0.0000 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 0.1214 0.0851 0.0000 0.0000 0.4241 -8.7576 0.0000 0.0000 0.0000 -8.1270 0.0000 -8.1270 -8.1270 0.0000 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 0.1207 0.0852 0.0000 0.0000 0.4244 -8.7569 0.0000 0.0000 0.0000 -8.1266 0.0000 -8.1266 -8.1266 0.0000 BRACKET: 0.115205 0.000369485 -0.00163651 0.0015844 0.00804032 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 0.1216 0.0851 0.0000 0.0000 0.4240 -8.7578 0.0000 0.0000 0.0000 -8.1270 0.0000 -8.1270 -8.1270 0.0000 BRACKET: 0.0384018 1.5973e-05 -0.00163651 -1.99056e-07 0.0015844 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.81126e-07 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1000 0.1216 0.0851 0.0000 0.0000 0.4240 -8.7578 0.0000 0.0000 0.0000 -8.1270 0.0000 -8.1270 -8.1270 0.0000 REINITIALIZING VELOCITIES AT STEP 1000 TO 310 KELVIN. TCL: Running for 40000 steps Info: Initial time: 1 CPUs 7.66802e-05 s/step 8.87502e-06 days/ns 7604 kB memory PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 PRESSAVG: 1200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1200 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 7.90596e-05 s/step 9.15042e-06 days/ns 7604 kB memory ENERGY: 1200 6.2100 9.4163 0.0000 0.0000 0.2515 -8.6359 0.0000 0.0000 30.4615 37.7034 408.7717 37.6771 38.3631 307.6814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO DCD FILE AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES Info: Initial time: 1 CPUs 0.00083781 s/step 9.69688e-05 days/ns 7604 kB memory Info: Benchmark time: 1 CPUs 7.68685e-05 s/step 8.89682e-06 days/ns 7604 kB memory Info: Benchmark time: 1 CPUs 7.58719e-05 s/step 8.78148e-06 days/ns 7604 kB memory PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 PRESSAVG: 1600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1600 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 7.83992e-05 s/step 9.07398e-06 days/ns 7604 kB memory ENERGY: 1600 4.6609 13.4342 0.0000 0.0000 0.3478 -8.1246 0.0000 0.0000 31.4099 41.7282 421.4986 41.1841 43.9163 313.2872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600 WRITING COORDINATES TO DCD FILE AT STEP 1600 WRITING COORDINATES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 PRESSAVG: 2000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2000 0 0 0 0 0 0 0 0 0 ENERGY: 2000 7.3208 14.8287 0.0000 0.0000 0.5747 -8.9991 0.0000 0.0000 27.2010 40.9261 365.0184 40.1974 43.6799 312.0142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2400 0 0 0 0 0 0 0 0 0 GPRESSURE: 2400 0 0 0 0 0 0 0 0 0 PRESSAVG: 2400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2400 0 0 0 0 0 0 0 0 0 ENERGY: 2400 4.6274 13.0506 0.0000 0.0000 0.4423 -8.3826 0.0000 0.0000 22.7951 32.5328 305.8936 32.4015 33.8753 311.8888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400 WRITING COORDINATES TO DCD FILE AT STEP 2400 WRITING COORDINATES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2800 0 0 0 0 0 0 0 0 0 GPRESSURE: 2800 0 0 0 0 0 0 0 0 0 PRESSAVG: 2800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2800 0 0 0 0 0 0 0 0 0 ENERGY: 2800 5.1360 11.0756 0.0000 0.0000 0.2835 -8.8472 0.0000 0.0000 23.6914 31.3393 317.9208 31.5424 31.4953 306.2582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800 WRITING COORDINATES TO DCD FILE AT STEP 2800 WRITING COORDINATES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3200 0 0 0 0 0 0 0 0 0 GPRESSURE: 3200 0 0 0 0 0 0 0 0 0 PRESSAVG: 3200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3200 0 0 0 0 0 0 0 0 0 ENERGY: 3200 6.0695 8.1262 0.0000 0.0000 0.2360 -9.4448 0.0000 0.0000 19.3590 24.3459 259.7844 25.0290 23.1555 306.6084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200 WRITING COORDINATES TO DCD FILE AT STEP 3200 WRITING COORDINATES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3600 0 0 0 0 0 0 0 0 0 GPRESSURE: 3600 0 0 0 0 0 0 0 0 0 PRESSAVG: 3600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3600 0 0 0 0 0 0 0 0 0 ENERGY: 3600 9.0622 15.0765 0.0000 0.0000 0.1820 -8.8510 0.0000 0.0000 18.1474 33.6170 243.5244 33.7102 34.3139 301.9199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600 WRITING COORDINATES TO DCD FILE AT STEP 3600 WRITING COORDINATES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4000 0 0 0 0 0 0 0 0 0 GPRESSURE: 4000 0 0 0 0 0 0 0 0 0 PRESSAVG: 4000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4000 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4000 8.2269 12.5078 0.0000 0.0000 0.3297 -8.9503 0.0000 0.0000 26.3685 38.4826 353.8468 39.2718 36.7351 309.1868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4400 0 0 0 0 0 0 0 0 0 GPRESSURE: 4400 0 0 0 0 0 0 0 0 0 PRESSAVG: 4400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4400 0 0 0 0 0 0 0 0 0 ENERGY: 4400 8.4029 16.0765 0.0000 0.0000 0.3190 -8.2470 0.0000 0.0000 18.3402 34.8916 246.1117 35.6466 33.5805 313.0964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400 WRITING COORDINATES TO DCD FILE AT STEP 4400 WRITING COORDINATES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4800 0 0 0 0 0 0 0 0 0 GPRESSURE: 4800 0 0 0 0 0 0 0 0 0 PRESSAVG: 4800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4800 0 0 0 0 0 0 0 0 0 ENERGY: 4800 7.3934 11.1563 0.0000 0.0000 0.5777 -8.2012 0.0000 0.0000 22.2451 33.1714 298.5132 32.9493 34.8077 316.1817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800 WRITING COORDINATES TO DCD FILE AT STEP 4800 WRITING COORDINATES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5200 0 0 0 0 0 0 0 0 0 GPRESSURE: 5200 0 0 0 0 0 0 0 0 0 PRESSAVG: 5200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5200 0 0 0 0 0 0 0 0 0 ENERGY: 5200 5.7753 14.1204 0.0000 0.0000 0.2895 -8.3686 0.0000 0.0000 14.7464 26.5629 197.8859 27.2252 25.7353 311.8695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200 WRITING COORDINATES TO DCD FILE AT STEP 5200 WRITING COORDINATES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5600 0 0 0 0 0 0 0 0 0 GPRESSURE: 5600 0 0 0 0 0 0 0 0 0 PRESSAVG: 5600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5600 0 0 0 0 0 0 0 0 0 ENERGY: 5600 5.3172 16.4168 0.0000 0.0000 0.4186 -9.2465 0.0000 0.0000 28.4328 41.3388 381.5474 41.8995 40.2577 312.0730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600 WRITING COORDINATES TO DCD FILE AT STEP 5600 WRITING COORDINATES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6000 0 0 0 0 0 0 0 0 0 GPRESSURE: 6000 0 0 0 0 0 0 0 0 0 PRESSAVG: 6000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6000 0 0 0 0 0 0 0 0 0 ENERGY: 6000 7.2261 14.3391 0.0000 0.0000 0.8826 -8.5316 0.0000 0.0000 16.8020 30.7181 225.4704 31.3545 29.5769 312.6164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6400 0 0 0 0 0 0 0 0 0 GPRESSURE: 6400 0 0 0 0 0 0 0 0 0 PRESSAVG: 6400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6400 0 0 0 0 0 0 0 0 0 ENERGY: 6400 4.9086 15.4032 0.0000 0.0000 0.6973 -9.1058 0.0000 0.0000 17.2727 29.1761 231.7878 30.0442 27.8182 312.1243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400 WRITING COORDINATES TO DCD FILE AT STEP 6400 WRITING COORDINATES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6800 0 0 0 0 0 0 0 0 0 GPRESSURE: 6800 0 0 0 0 0 0 0 0 0 PRESSAVG: 6800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6800 0 0 0 0 0 0 0 0 0 ENERGY: 6800 6.7856 20.1867 0.0000 0.0000 0.5653 -8.8528 0.0000 0.0000 24.0578 42.7426 322.8380 42.8388 43.0046 302.9157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800 WRITING COORDINATES TO DCD FILE AT STEP 6800 WRITING COORDINATES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7200 0 0 0 0 0 0 0 0 0 GPRESSURE: 7200 0 0 0 0 0 0 0 0 0 PRESSAVG: 7200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7200 0 0 0 0 0 0 0 0 0 ENERGY: 7200 4.7396 14.8710 0.0000 0.0000 0.6135 -8.8453 0.0000 0.0000 23.8389 35.2177 319.9007 35.4573 35.1096 308.0677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200 WRITING COORDINATES TO DCD FILE AT STEP 7200 WRITING COORDINATES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7600 0 0 0 0 0 0 0 0 0 GPRESSURE: 7600 0 0 0 0 0 0 0 0 0 PRESSAVG: 7600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7600 0 0 0 0 0 0 0 0 0 ENERGY: 7600 6.1639 14.8098 0.0000 0.0000 0.5754 -8.5839 0.0000 0.0000 27.1860 40.1512 364.8169 40.0623 40.8960 310.6602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600 WRITING COORDINATES TO DCD FILE AT STEP 7600 WRITING COORDINATES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8000 0 0 0 0 0 0 0 0 0 GPRESSURE: 8000 0 0 0 0 0 0 0 0 0 PRESSAVG: 8000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8000 0 0 0 0 0 0 0 0 0 TIMING: 8000 CPU: 0.678897, 7.69883e-05/step Wall: 3.3181, 0.000334097/step, 0.00306256 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 8000 4.4434 16.4427 0.0000 0.0000 0.2213 -8.8268 0.0000 0.0000 15.3351 27.6158 205.7859 28.6875 25.4392 309.5277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8400 0 0 0 0 0 0 0 0 0 GPRESSURE: 8400 0 0 0 0 0 0 0 0 0 PRESSAVG: 8400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8400 0 0 0 0 0 0 0 0 0 ENERGY: 8400 9.8816 18.4231 0.0000 0.0000 1.0036 -10.5065 0.0000 0.0000 22.0173 40.8191 295.4568 41.7999 38.5022 305.5675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400 WRITING COORDINATES TO DCD FILE AT STEP 8400 WRITING COORDINATES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8800 0 0 0 0 0 0 0 0 0 GPRESSURE: 8800 0 0 0 0 0 0 0 0 0 PRESSAVG: 8800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8800 0 0 0 0 0 0 0 0 0 ENERGY: 8800 4.3047 12.7518 0.0000 0.0000 0.3164 -9.4550 0.0000 0.0000 30.0037 37.9216 402.6280 38.0873 38.2770 312.7335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800 WRITING COORDINATES TO DCD FILE AT STEP 8800 WRITING COORDINATES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9200 0 0 0 0 0 0 0 0 0 GPRESSURE: 9200 0 0 0 0 0 0 0 0 0 PRESSAVG: 9200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9200 0 0 0 0 0 0 0 0 0 ENERGY: 9200 4.5487 19.9906 0.0000 0.0000 0.3005 -8.9999 0.0000 0.0000 18.5748 34.4147 249.2601 34.1205 36.0735 316.3731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200 WRITING COORDINATES TO DCD FILE AT STEP 9200 WRITING COORDINATES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9600 0 0 0 0 0 0 0 0 0 GPRESSURE: 9600 0 0 0 0 0 0 0 0 0 PRESSAVG: 9600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9600 0 0 0 0 0 0 0 0 0 ENERGY: 9600 6.0041 16.3220 0.0000 0.0000 0.3769 -8.9314 0.0000 0.0000 18.6590 32.4306 250.3900 32.8975 31.6591 289.3626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600 WRITING COORDINATES TO DCD FILE AT STEP 9600 WRITING COORDINATES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10000 0 0 0 0 0 0 0 0 0 GPRESSURE: 10000 0 0 0 0 0 0 0 0 0 PRESSAVG: 10000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10000 0 0 0 0 0 0 0 0 0 ENERGY: 10000 5.7679 14.5086 0.0000 0.0000 0.3680 -9.0739 0.0000 0.0000 20.1737 31.7443 270.7161 32.5810 30.0265 315.6016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10400 0 0 0 0 0 0 0 0 0 GPRESSURE: 10400 0 0 0 0 0 0 0 0 0 PRESSAVG: 10400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10400 0 0 0 0 0 0 0 0 0 ENERGY: 10400 6.5158 12.9430 0.0000 0.0000 0.2678 -9.3616 0.0000 0.0000 20.1083 30.4733 269.8383 31.4961 28.2621 305.2368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10400 WRITING COORDINATES TO DCD FILE AT STEP 10400 WRITING COORDINATES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10800 0 0 0 0 0 0 0 0 0 GPRESSURE: 10800 0 0 0 0 0 0 0 0 0 PRESSAVG: 10800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10800 0 0 0 0 0 0 0 0 0 ENERGY: 10800 5.2581 8.5071 0.0000 0.0000 0.3310 -8.7297 0.0000 0.0000 22.1977 27.5642 297.8766 28.1122 27.0127 309.3511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10800 WRITING COORDINATES TO DCD FILE AT STEP 10800 WRITING COORDINATES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11200 0 0 0 0 0 0 0 0 0 GPRESSURE: 11200 0 0 0 0 0 0 0 0 0 PRESSAVG: 11200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11200 0 0 0 0 0 0 0 0 0 ENERGY: 11200 8.0773 19.1094 0.0000 0.0000 0.2807 -8.5420 0.0000 0.0000 20.6240 39.5494 276.7596 39.9519 39.1913 315.5626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11200 WRITING COORDINATES TO DCD FILE AT STEP 11200 WRITING COORDINATES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11600 0 0 0 0 0 0 0 0 0 GPRESSURE: 11600 0 0 0 0 0 0 0 0 0 PRESSAVG: 11600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11600 0 0 0 0 0 0 0 0 0 ENERGY: 11600 7.5084 12.9624 0.0000 0.0000 0.4818 -8.9573 0.0000 0.0000 17.3051 29.3004 232.2225 29.8116 28.4680 312.4881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11600 WRITING COORDINATES TO DCD FILE AT STEP 11600 WRITING COORDINATES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12000 0 0 0 0 0 0 0 0 0 GPRESSURE: 12000 0 0 0 0 0 0 0 0 0 PRESSAVG: 12000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12000 0 0 0 0 0 0 0 0 0 TIMING: 12000 CPU: 0.989849, 7.7738e-05/step Wall: 4.6481, 0.000332498/step, 0.00267846 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 12000 5.4820 13.8116 0.0000 0.0000 0.4922 -8.7248 0.0000 0.0000 21.0100 32.0711 281.9394 32.2825 32.2441 312.8947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12400 0 0 0 0 0 0 0 0 0 GPRESSURE: 12400 0 0 0 0 0 0 0 0 0 PRESSAVG: 12400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12400 0 0 0 0 0 0 0 0 0 ENERGY: 12400 6.8667 14.6830 0.0000 0.0000 0.6592 -8.4378 0.0000 0.0000 25.6097 39.3807 343.6635 38.6645 42.1300 298.9061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12400 WRITING COORDINATES TO DCD FILE AT STEP 12400 WRITING COORDINATES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12800 0 0 0 0 0 0 0 0 0 GPRESSURE: 12800 0 0 0 0 0 0 0 0 0 PRESSAVG: 12800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12800 0 0 0 0 0 0 0 0 0 ENERGY: 12800 4.4365 12.7506 0.0000 0.0000 0.5522 -8.8077 0.0000 0.0000 29.6918 38.6234 398.4422 38.1651 40.4994 310.4216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12800 WRITING COORDINATES TO DCD FILE AT STEP 12800 WRITING COORDINATES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13200 0 0 0 0 0 0 0 0 0 GPRESSURE: 13200 0 0 0 0 0 0 0 0 0 PRESSAVG: 13200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13200 0 0 0 0 0 0 0 0 0 ENERGY: 13200 7.6752 13.9513 0.0000 0.0000 0.5207 -8.7108 0.0000 0.0000 27.5569 40.9933 369.7934 39.4354 46.1844 313.0606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13200 WRITING COORDINATES TO DCD FILE AT STEP 13200 WRITING COORDINATES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13600 0 0 0 0 0 0 0 0 0 GPRESSURE: 13600 0 0 0 0 0 0 0 0 0 PRESSAVG: 13600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13600 0 0 0 0 0 0 0 0 0 ENERGY: 13600 5.8690 13.9958 0.0000 0.0000 0.3100 -7.7666 0.0000 0.0000 26.3994 38.8077 354.2604 38.7633 39.5366 304.0977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13600 WRITING COORDINATES TO DCD FILE AT STEP 13600 WRITING COORDINATES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14000 0 0 0 0 0 0 0 0 0 GPRESSURE: 14000 0 0 0 0 0 0 0 0 0 PRESSAVG: 14000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14000 0 0 0 0 0 0 0 0 0 ENERGY: 14000 4.8838 12.4155 0.0000 0.0000 0.6983 -8.7595 0.0000 0.0000 21.2375 30.4756 284.9922 30.7317 30.6415 316.8172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14400 0 0 0 0 0 0 0 0 0 GPRESSURE: 14400 0 0 0 0 0 0 0 0 0 PRESSAVG: 14400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14400 0 0 0 0 0 0 0 0 0 ENERGY: 14400 4.7570 18.3872 0.0000 0.0000 0.4293 -8.8845 0.0000 0.0000 22.2915 36.9804 299.1353 36.4787 39.2667 312.3659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14400 WRITING COORDINATES TO DCD FILE AT STEP 14400 WRITING COORDINATES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14800 0 0 0 0 0 0 0 0 0 GPRESSURE: 14800 0 0 0 0 0 0 0 0 0 PRESSAVG: 14800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14800 0 0 0 0 0 0 0 0 0 ENERGY: 14800 8.3748 18.9655 0.0000 0.0000 0.4461 -8.6800 0.0000 0.0000 20.8035 39.9100 279.1674 40.8909 37.7410 318.7716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14800 WRITING COORDINATES TO DCD FILE AT STEP 14800 WRITING COORDINATES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15200 0 0 0 0 0 0 0 0 0 GPRESSURE: 15200 0 0 0 0 0 0 0 0 0 PRESSAVG: 15200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15200 0 0 0 0 0 0 0 0 0 ENERGY: 15200 8.5806 14.7764 0.0000 0.0000 0.8358 -8.6498 0.0000 0.0000 26.6227 42.1656 357.2571 43.0300 40.4243 312.1501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15200 WRITING COORDINATES TO DCD FILE AT STEP 15200 WRITING COORDINATES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15600 0 0 0 0 0 0 0 0 0 GPRESSURE: 15600 0 0 0 0 0 0 0 0 0 PRESSAVG: 15600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15600 0 0 0 0 0 0 0 0 0 ENERGY: 15600 6.8584 15.8961 0.0000 0.0000 0.2981 -8.7192 0.0000 0.0000 18.8248 33.1582 252.6157 32.8488 34.8820 321.7126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15600 WRITING COORDINATES TO DCD FILE AT STEP 15600 WRITING COORDINATES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16000 0 0 0 0 0 0 0 0 0 GPRESSURE: 16000 0 0 0 0 0 0 0 0 0 PRESSAVG: 16000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16000 0 0 0 0 0 0 0 0 0 TIMING: 16000 CPU: 1.3048, 7.87382e-05/step Wall: 5.99308, 0.000336246/step, 0.00233504 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 16000 6.9352 14.7992 0.0000 0.0000 0.4139 -9.1275 0.0000 0.0000 19.1265 32.1473 256.6641 32.8881 30.5401 316.4449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16400 0 0 0 0 0 0 0 0 0 GPRESSURE: 16400 0 0 0 0 0 0 0 0 0 PRESSAVG: 16400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16400 0 0 0 0 0 0 0 0 0 ENERGY: 16400 7.2508 14.0981 0.0000 0.0000 0.3032 -8.8290 0.0000 0.0000 23.5662 36.3893 316.2409 37.9752 32.4719 302.3898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16400 WRITING COORDINATES TO DCD FILE AT STEP 16400 WRITING COORDINATES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16800 0 0 0 0 0 0 0 0 0 GPRESSURE: 16800 0 0 0 0 0 0 0 0 0 PRESSAVG: 16800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16800 0 0 0 0 0 0 0 0 0 ENERGY: 16800 7.3667 24.2644 0.0000 0.0000 0.5248 -8.3450 0.0000 0.0000 21.4351 45.2460 287.6436 45.9226 44.0394 312.0510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16800 WRITING COORDINATES TO DCD FILE AT STEP 16800 WRITING COORDINATES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17200 0 0 0 0 0 0 0 0 0 GPRESSURE: 17200 0 0 0 0 0 0 0 0 0 PRESSAVG: 17200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17200 0 0 0 0 0 0 0 0 0 ENERGY: 17200 8.6019 10.2108 0.0000 0.0000 0.5266 -8.3371 0.0000 0.0000 20.2164 31.2185 271.2895 31.1456 32.2477 304.5348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17200 WRITING COORDINATES TO DCD FILE AT STEP 17200 WRITING COORDINATES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17600 0 0 0 0 0 0 0 0 0 GPRESSURE: 17600 0 0 0 0 0 0 0 0 0 PRESSAVG: 17600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17600 0 0 0 0 0 0 0 0 0 ENERGY: 17600 6.7035 16.1555 0.0000 0.0000 0.3430 -8.4559 0.0000 0.0000 18.4231 33.1693 247.2246 33.7947 32.4642 312.8280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17600 WRITING COORDINATES TO DCD FILE AT STEP 17600 WRITING COORDINATES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18000 0 0 0 0 0 0 0 0 0 GPRESSURE: 18000 0 0 0 0 0 0 0 0 0 PRESSAVG: 18000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18000 0 0 0 0 0 0 0 0 0 ENERGY: 18000 5.4835 17.0726 0.0000 0.0000 0.4181 -8.2791 0.0000 0.0000 23.6405 38.3357 317.2379 38.3668 39.0161 316.7083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18400 0 0 0 0 0 0 0 0 0 GPRESSURE: 18400 0 0 0 0 0 0 0 0 0 PRESSAVG: 18400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18400 0 0 0 0 0 0 0 0 0 ENERGY: 18400 7.7612 12.3340 0.0000 0.0000 0.5552 -9.7013 0.0000 0.0000 26.1310 37.0801 350.6591 37.1944 37.6772 325.1506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18400 WRITING COORDINATES TO DCD FILE AT STEP 18400 WRITING COORDINATES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18800 0 0 0 0 0 0 0 0 0 GPRESSURE: 18800 0 0 0 0 0 0 0 0 0 PRESSAVG: 18800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18800 0 0 0 0 0 0 0 0 0 ENERGY: 18800 7.9437 11.8772 0.0000 0.0000 0.2135 -8.8643 0.0000 0.0000 30.6903 41.8603 411.8413 42.0825 41.5325 313.5069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18800 WRITING COORDINATES TO DCD FILE AT STEP 18800 WRITING COORDINATES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19200 0 0 0 0 0 0 0 0 0 GPRESSURE: 19200 0 0 0 0 0 0 0 0 0 PRESSAVG: 19200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19200 0 0 0 0 0 0 0 0 0 ENERGY: 19200 5.0498 18.6471 0.0000 0.0000 0.3558 -8.7160 0.0000 0.0000 19.3538 34.6905 259.7140 34.9668 34.3287 314.4921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19200 WRITING COORDINATES TO DCD FILE AT STEP 19200 WRITING COORDINATES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19600 0 0 0 0 0 0 0 0 0 GPRESSURE: 19600 0 0 0 0 0 0 0 0 0 PRESSAVG: 19600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19600 0 0 0 0 0 0 0 0 0 ENERGY: 19600 9.1465 18.2276 0.0000 0.0000 0.4098 -8.2056 0.0000 0.0000 20.1420 39.7203 270.2907 40.0093 39.4741 308.6602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19600 WRITING COORDINATES TO DCD FILE AT STEP 19600 WRITING COORDINATES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20000 0 0 0 0 0 0 0 0 0 GPRESSURE: 20000 0 0 0 0 0 0 0 0 0 PRESSAVG: 20000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20000 0 0 0 0 0 0 0 0 0 TIMING: 20000 CPU: 1.62275, 7.94878e-05/step Wall: 7.33772, 0.00033616/step, 0.00196093 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20000 7.5973 13.5220 0.0000 0.0000 0.8272 -8.3154 0.0000 0.0000 19.8313 33.4625 266.1219 34.9214 30.0036 306.3044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20400 0 0 0 0 0 0 0 0 0 GPRESSURE: 20400 0 0 0 0 0 0 0 0 0 PRESSAVG: 20400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20400 0 0 0 0 0 0 0 0 0 ENERGY: 20400 7.2658 12.9401 0.0000 0.0000 0.2536 -9.7283 0.0000 0.0000 27.1642 37.8954 364.5233 37.3450 39.9496 297.2415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20400 WRITING COORDINATES TO DCD FILE AT STEP 20400 WRITING COORDINATES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20800 0 0 0 0 0 0 0 0 0 GPRESSURE: 20800 0 0 0 0 0 0 0 0 0 PRESSAVG: 20800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20800 0 0 0 0 0 0 0 0 0 ENERGY: 20800 8.7570 11.2517 0.0000 0.0000 0.2262 -8.9446 0.0000 0.0000 16.7134 28.0038 224.2821 27.7112 29.5943 317.7357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20800 WRITING COORDINATES TO DCD FILE AT STEP 20800 WRITING COORDINATES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21200 0 0 0 0 0 0 0 0 0 GPRESSURE: 21200 0 0 0 0 0 0 0 0 0 PRESSAVG: 21200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21200 0 0 0 0 0 0 0 0 0 ENERGY: 21200 6.1192 11.4499 0.0000 0.0000 0.4424 -8.1834 0.0000 0.0000 29.6861 39.5142 398.3654 39.3551 40.6528 318.0240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21200 WRITING COORDINATES TO DCD FILE AT STEP 21200 WRITING COORDINATES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21600 0 0 0 0 0 0 0 0 0 GPRESSURE: 21600 0 0 0 0 0 0 0 0 0 PRESSAVG: 21600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21600 0 0 0 0 0 0 0 0 0 ENERGY: 21600 6.6624 10.2783 0.0000 0.0000 0.7072 -9.3335 0.0000 0.0000 20.9606 29.2750 281.2768 29.4893 29.2834 305.4703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21600 WRITING COORDINATES TO DCD FILE AT STEP 21600 WRITING COORDINATES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22000 0 0 0 0 0 0 0 0 0 GPRESSURE: 22000 0 0 0 0 0 0 0 0 0 PRESSAVG: 22000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22000 0 0 0 0 0 0 0 0 0 ENERGY: 22000 5.1618 15.5176 0.0000 0.0000 0.4084 -9.2402 0.0000 0.0000 18.3586 30.2061 246.3595 31.0603 28.6963 313.7488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22400 0 0 0 0 0 0 0 0 0 GPRESSURE: 22400 0 0 0 0 0 0 0 0 0 PRESSAVG: 22400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22400 0 0 0 0 0 0 0 0 0 ENERGY: 22400 5.7834 17.3743 0.0000 0.0000 0.4369 -9.4334 0.0000 0.0000 21.0995 35.2607 283.1396 35.1405 36.4797 302.1966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22400 WRITING COORDINATES TO DCD FILE AT STEP 22400 WRITING COORDINATES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22800 0 0 0 0 0 0 0 0 0 GPRESSURE: 22800 0 0 0 0 0 0 0 0 0 PRESSAVG: 22800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22800 0 0 0 0 0 0 0 0 0 ENERGY: 22800 7.5193 14.0432 0.0000 0.0000 0.6010 -8.9528 0.0000 0.0000 24.0603 37.2710 322.8713 37.5478 37.0578 300.6830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22800 WRITING COORDINATES TO DCD FILE AT STEP 22800 WRITING COORDINATES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23200 0 0 0 0 0 0 0 0 0 GPRESSURE: 23200 0 0 0 0 0 0 0 0 0 PRESSAVG: 23200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23200 0 0 0 0 0 0 0 0 0 ENERGY: 23200 7.0246 13.2208 0.0000 0.0000 0.1505 -8.7929 0.0000 0.0000 20.7373 32.3403 278.2795 32.5599 32.4235 319.8724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23200 WRITING COORDINATES TO DCD FILE AT STEP 23200 WRITING COORDINATES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23600 0 0 0 0 0 0 0 0 0 GPRESSURE: 23600 0 0 0 0 0 0 0 0 0 PRESSAVG: 23600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23600 0 0 0 0 0 0 0 0 0 ENERGY: 23600 6.6341 11.2079 0.0000 0.0000 0.3780 -8.5122 0.0000 0.0000 29.8442 39.5520 400.4882 39.9231 39.3567 318.3811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23600 WRITING COORDINATES TO DCD FILE AT STEP 23600 WRITING COORDINATES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24000 0 0 0 0 0 0 0 0 0 GPRESSURE: 24000 0 0 0 0 0 0 0 0 0 PRESSAVG: 24000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24000 0 0 0 0 0 0 0 0 0 TIMING: 24000 CPU: 1.93071, 7.69885e-05/step Wall: 8.81704, 0.000369828/step, 0.00174641 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 24000 3.4422 9.9908 0.0000 0.0000 0.3164 -8.3816 0.0000 0.0000 20.9288 26.2966 280.8500 26.8633 25.5969 306.6342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24400 0 0 0 0 0 0 0 0 0 GPRESSURE: 24400 0 0 0 0 0 0 0 0 0 PRESSAVG: 24400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24400 0 0 0 0 0 0 0 0 0 ENERGY: 24400 4.1839 10.1999 0.0000 0.0000 0.5189 -8.6107 0.0000 0.0000 25.8550 32.1470 346.9558 32.0357 33.1327 305.8931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24400 WRITING COORDINATES TO DCD FILE AT STEP 24400 WRITING COORDINATES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24800 0 0 0 0 0 0 0 0 0 GPRESSURE: 24800 0 0 0 0 0 0 0 0 0 PRESSAVG: 24800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24800 0 0 0 0 0 0 0 0 0 ENERGY: 24800 6.2711 13.7560 0.0000 0.0000 0.5994 -9.4073 0.0000 0.0000 24.9773 36.1965 335.1767 35.7386 38.5321 310.0872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24800 WRITING COORDINATES TO DCD FILE AT STEP 24800 WRITING COORDINATES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25200 0 0 0 0 0 0 0 0 0 GPRESSURE: 25200 0 0 0 0 0 0 0 0 0 PRESSAVG: 25200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25200 0 0 0 0 0 0 0 0 0 ENERGY: 25200 4.8339 15.5327 0.0000 0.0000 0.5939 -8.5661 0.0000 0.0000 20.5838 32.9782 276.2194 33.0944 33.5022 315.1325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25200 WRITING COORDINATES TO DCD FILE AT STEP 25200 WRITING COORDINATES TO RESTART FILE AT STEP 25200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25600 0 0 0 0 0 0 0 0 0 GPRESSURE: 25600 0 0 0 0 0 0 0 0 0 PRESSAVG: 25600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25600 0 0 0 0 0 0 0 0 0 ENERGY: 25600 9.1853 17.6925 0.0000 0.0000 0.4015 -8.0851 0.0000 0.0000 27.0641 46.2583 363.1806 46.2053 46.7700 313.9031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25600 WRITING COORDINATES TO DCD FILE AT STEP 25600 WRITING COORDINATES TO RESTART FILE AT STEP 25600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26000 0 0 0 0 0 0 0 0 0 GPRESSURE: 26000 0 0 0 0 0 0 0 0 0 PRESSAVG: 26000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26000 0 0 0 0 0 0 0 0 0 ENERGY: 26000 7.0254 16.3263 0.0000 0.0000 0.4419 -9.5374 0.0000 0.0000 25.9485 40.2047 348.2099 39.5152 43.0175 317.0565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26400 0 0 0 0 0 0 0 0 0 GPRESSURE: 26400 0 0 0 0 0 0 0 0 0 PRESSAVG: 26400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26400 0 0 0 0 0 0 0 0 0 ENERGY: 26400 4.8911 14.5674 0.0000 0.0000 0.4464 -8.7493 0.0000 0.0000 17.5582 28.7138 235.6181 29.0494 28.7218 313.0407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26400 WRITING COORDINATES TO DCD FILE AT STEP 26400 WRITING COORDINATES TO RESTART FILE AT STEP 26400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26800 0 0 0 0 0 0 0 0 0 GPRESSURE: 26800 0 0 0 0 0 0 0 0 0 PRESSAVG: 26800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26800 0 0 0 0 0 0 0 0 0 ENERGY: 26800 7.2840 17.5464 0.0000 0.0000 0.7930 -8.2539 0.0000 0.0000 25.7695 43.1390 345.8078 43.1131 43.8709 306.9990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26800 WRITING COORDINATES TO DCD FILE AT STEP 26800 WRITING COORDINATES TO RESTART FILE AT STEP 26800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27200 0 0 0 0 0 0 0 0 0 GPRESSURE: 27200 0 0 0 0 0 0 0 0 0 PRESSAVG: 27200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27200 0 0 0 0 0 0 0 0 0 ENERGY: 27200 7.8924 16.4354 0.0000 0.0000 0.2420 -8.1465 0.0000 0.0000 28.9938 45.4171 389.0761 44.8478 47.7410 315.7185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27200 WRITING COORDINATES TO DCD FILE AT STEP 27200 WRITING COORDINATES TO RESTART FILE AT STEP 27200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27600 0 0 0 0 0 0 0 0 0 GPRESSURE: 27600 0 0 0 0 0 0 0 0 0 PRESSAVG: 27600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27600 0 0 0 0 0 0 0 0 0 ENERGY: 27600 7.1676 21.8697 0.0000 0.0000 0.1477 -8.4586 0.0000 0.0000 21.8666 42.5930 293.4345 42.6775 43.0915 314.1736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27600 WRITING COORDINATES TO DCD FILE AT STEP 27600 WRITING COORDINATES TO RESTART FILE AT STEP 27600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28000 0 0 0 0 0 0 0 0 0 GPRESSURE: 28000 0 0 0 0 0 0 0 0 0 PRESSAVG: 28000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28000 0 0 0 0 0 0 0 0 0 TIMING: 28000 CPU: 2.23466, 7.59885e-05/step Wall: 10.362, 0.000386241/step, 0.00139476 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 28000 5.0811 12.8708 0.0000 0.0000 0.4493 -8.1307 0.0000 0.0000 20.5113 30.7818 275.2467 30.5820 32.1180 302.1948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28400 0 0 0 0 0 0 0 0 0 GPRESSURE: 28400 0 0 0 0 0 0 0 0 0 PRESSAVG: 28400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28400 0 0 0 0 0 0 0 0 0 ENERGY: 28400 7.4079 15.5597 0.0000 0.0000 0.6028 -8.9061 0.0000 0.0000 25.5620 40.2262 343.0233 39.8109 41.9856 309.9327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28400 WRITING COORDINATES TO DCD FILE AT STEP 28400 WRITING COORDINATES TO RESTART FILE AT STEP 28400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28800 0 0 0 0 0 0 0 0 0 GPRESSURE: 28800 0 0 0 0 0 0 0 0 0 PRESSAVG: 28800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28800 0 0 0 0 0 0 0 0 0 ENERGY: 28800 5.4150 15.0842 0.0000 0.0000 0.1516 -7.9617 0.0000 0.0000 23.4327 36.1218 314.4501 36.7152 34.9788 305.2444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28800 WRITING COORDINATES TO DCD FILE AT STEP 28800 WRITING COORDINATES TO RESTART FILE AT STEP 28800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29200 0 0 0 0 0 0 0 0 0 GPRESSURE: 29200 0 0 0 0 0 0 0 0 0 PRESSAVG: 29200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29200 0 0 0 0 0 0 0 0 0 ENERGY: 29200 5.0638 14.0269 0.0000 0.0000 0.7048 -8.8966 0.0000 0.0000 22.2725 33.1713 298.8805 33.4243 33.1251 315.6725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29200 WRITING COORDINATES TO DCD FILE AT STEP 29200 WRITING COORDINATES TO RESTART FILE AT STEP 29200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29600 0 0 0 0 0 0 0 0 0 GPRESSURE: 29600 0 0 0 0 0 0 0 0 0 PRESSAVG: 29600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29600 0 0 0 0 0 0 0 0 0 ENERGY: 29600 6.8794 15.0648 0.0000 0.0000 0.0561 -8.6397 0.0000 0.0000 24.4205 37.7810 327.7054 38.5465 36.2883 311.0513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29600 WRITING COORDINATES TO DCD FILE AT STEP 29600 WRITING COORDINATES TO RESTART FILE AT STEP 29600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30000 0 0 0 0 0 0 0 0 0 GPRESSURE: 30000 0 0 0 0 0 0 0 0 0 PRESSAVG: 30000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30000 0 0 0 0 0 0 0 0 0 ENERGY: 30000 5.2586 16.9699 0.0000 0.0000 0.3848 -9.3262 0.0000 0.0000 22.7750 36.0621 305.6240 37.1607 33.8038 307.2040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30400 0 0 0 0 0 0 0 0 0 GPRESSURE: 30400 0 0 0 0 0 0 0 0 0 PRESSAVG: 30400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30400 0 0 0 0 0 0 0 0 0 ENERGY: 30400 13.0920 16.0844 0.0000 0.0000 0.6279 -9.6128 0.0000 0.0000 16.3699 36.5614 219.6721 36.3809 37.7139 317.4796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30400 WRITING COORDINATES TO DCD FILE AT STEP 30400 WRITING COORDINATES TO RESTART FILE AT STEP 30400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30800 0 0 0 0 0 0 0 0 0 GPRESSURE: 30800 0 0 0 0 0 0 0 0 0 PRESSAVG: 30800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30800 0 0 0 0 0 0 0 0 0 ENERGY: 30800 6.0049 13.4121 0.0000 0.0000 0.3006 -8.3390 0.0000 0.0000 23.1319 34.5105 310.4128 34.5195 35.3309 311.8782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30800 WRITING COORDINATES TO DCD FILE AT STEP 30800 WRITING COORDINATES TO RESTART FILE AT STEP 30800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31200 0 0 0 0 0 0 0 0 0 GPRESSURE: 31200 0 0 0 0 0 0 0 0 0 PRESSAVG: 31200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31200 0 0 0 0 0 0 0 0 0 ENERGY: 31200 7.3067 16.7951 0.0000 0.0000 0.2942 -9.5741 0.0000 0.0000 18.9010 33.7228 253.6373 33.7884 34.2521 309.8669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31200 WRITING COORDINATES TO DCD FILE AT STEP 31200 WRITING COORDINATES TO RESTART FILE AT STEP 31200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31600 0 0 0 0 0 0 0 0 0 GPRESSURE: 31600 0 0 0 0 0 0 0 0 0 PRESSAVG: 31600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31600 0 0 0 0 0 0 0 0 0 ENERGY: 31600 9.1686 15.4686 0.0000 0.0000 0.2907 -8.9567 0.0000 0.0000 21.9651 37.9363 294.7562 37.7645 39.1606 308.0286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31600 WRITING COORDINATES TO DCD FILE AT STEP 31600 WRITING COORDINATES TO RESTART FILE AT STEP 31600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32000 0 0 0 0 0 0 0 0 0 GPRESSURE: 32000 0 0 0 0 0 0 0 0 0 PRESSAVG: 32000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32000 0 0 0 0 0 0 0 0 0 TIMING: 32000 CPU: 2.54561, 7.7738e-05/step Wall: 11.6666, 0.000326138/step, 0.000815344 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 32000 10.7707 17.5874 0.0000 0.0000 -0.1006 -8.5740 0.0000 0.0000 21.8244 41.5078 292.8673 41.5493 42.0340 302.1289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32400 0 0 0 0 0 0 0 0 0 GPRESSURE: 32400 0 0 0 0 0 0 0 0 0 PRESSAVG: 32400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32400 0 0 0 0 0 0 0 0 0 ENERGY: 32400 8.6599 12.3821 0.0000 0.0000 0.4594 -9.4994 0.0000 0.0000 22.2556 34.2576 298.6539 34.5346 34.0334 312.8454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32400 WRITING COORDINATES TO DCD FILE AT STEP 32400 WRITING COORDINATES TO RESTART FILE AT STEP 32400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32800 0 0 0 0 0 0 0 0 0 GPRESSURE: 32800 0 0 0 0 0 0 0 0 0 PRESSAVG: 32800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32800 0 0 0 0 0 0 0 0 0 ENERGY: 32800 4.8224 18.3659 0.0000 0.0000 0.4690 -9.4102 0.0000 0.0000 19.6609 33.9080 263.8348 34.3306 33.4978 307.7816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32800 WRITING COORDINATES TO DCD FILE AT STEP 32800 WRITING COORDINATES TO RESTART FILE AT STEP 32800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33200 0 0 0 0 0 0 0 0 0 GPRESSURE: 33200 0 0 0 0 0 0 0 0 0 PRESSAVG: 33200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33200 0 0 0 0 0 0 0 0 0 ENERGY: 33200 5.7258 8.5033 0.0000 0.0000 0.0995 -8.5019 0.0000 0.0000 22.2940 28.1208 299.1696 28.3136 28.4320 309.7482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33200 WRITING COORDINATES TO DCD FILE AT STEP 33200 WRITING COORDINATES TO RESTART FILE AT STEP 33200 FINISHED WRITING RESTART 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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 36000 6.3525 10.9567 0.0000 0.0000 -0.1110 -8.9379 0.0000 0.0000 22.6303 30.8906 303.6818 31.9436 28.4182 308.3509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36400 0 0 0 0 0 0 0 0 0 GPRESSURE: 36400 0 0 0 0 0 0 0 0 0 PRESSAVG: 36400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36400 0 0 0 0 0 0 0 0 0 ENERGY: 36400 3.7716 13.4256 0.0000 0.0000 0.5305 -8.7801 0.0000 0.0000 22.2457 31.1933 298.5208 30.7625 33.2585 306.1969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36400 WRITING COORDINATES TO DCD FILE AT STEP 36400 WRITING COORDINATES TO RESTART FILE AT STEP 36400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36400 FINISHED 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31.5231 30.3579 309.2561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39600 WRITING COORDINATES TO DCD FILE AT STEP 39600 WRITING COORDINATES TO RESTART FILE AT STEP 39600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40000 0 0 0 0 0 0 0 0 0 GPRESSURE: 40000 0 0 0 0 0 0 0 0 0 PRESSAVG: 40000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40000 0 0 0 0 0 0 0 0 0 TIMING: 40000 CPU: 3.16352, 7.67385e-05/step Wall: 14.523, 0.000383551/step, 0.000106542 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 40000 3.9193 13.0790 0.0000 0.0000 0.4146 -8.7148 0.0000 0.0000 15.0703 23.7686 202.2331 23.6828 25.0899 308.3435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40400 0 0 0 0 0 0 0 0 0 GPRESSURE: 40400 0 0 0 0 0 0 0 0 0 PRESSAVG: 40400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40400 0 0 0 0 0 0 0 0 0 ENERGY: 40400 8.2807 12.9219 0.0000 0.0000 0.4254 -8.2460 0.0000 0.0000 23.6354 37.0175 317.1703 37.1852 37.4379 321.7836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40400 WRITING COORDINATES TO DCD FILE AT STEP 40400 WRITING COORDINATES TO RESTART FILE AT STEP 40400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40800 0 0 0 0 0 0 0 0 0 GPRESSURE: 40800 0 0 0 0 0 0 0 0 0 PRESSAVG: 40800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40800 0 0 0 0 0 0 0 0 0 ENERGY: 40800 3.9390 12.6840 0.0000 0.0000 0.4505 -8.7898 0.0000 0.0000 25.3615 33.6451 340.3331 33.5577 34.5655 310.6483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40800 WRITING COORDINATES TO DCD FILE AT STEP 40800 WRITING COORDINATES TO RESTART FILE AT STEP 40800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40800 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 41000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 41000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 41000 ========================================== WallClock: 15.530585 CPUTime: 3.252506 Memory: 7604 kB