Info: NAMD 2.6 for CRAY-XT3 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 50912 for mpi-crayxt3 Info: Built Thu Jun 14 15:15:14 EDT 2007 by stbrown on tg-login1 Info: Running on 4 processors. Info: 74960 kB of memory in use. Info: Memory usage based on sbrk Info: Configuration file is alanin.namd TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 1000 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 300 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: NO DCD TRAJECTORY OUTPUT Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ./alanin Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 8 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 100 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RANDOM NUMBER SEED 12345 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB alanin.pdb Info: STRUCTURE FILE alanin.psf Info: PARAMETER file: XPLOR format! (default) Info: PARAMETERS alanin.params Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 61 BONDS Info: 179 ANGLES Info: 38 DIHEDRAL Info: 42 IMPROPER Info: 0 CROSSTERM Info: 21 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 66 ATOMS Info: 65 BONDS Info: 96 ANGLES Info: 31 DIHEDRALS Info: 32 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 195 DEGREES OF FREEDOM Info: 55 HYDROGEN GROUPS Info: TOTAL MASS = 783.886 amu Info: TOTAL CHARGE = 8.19564e-08 e Info: ***************************** Info: Entering startup phase 0 with 74960 kB of memory in use. Info: Entering startup phase 1 with 74960 kB of memory in use. Info: Entering startup phase 2 with 74960 kB of memory in use. Info: Entering startup phase 3 with 74960 kB of memory in use. Info: PATCH GRID IS 1 BY 1 BY 1 Info: REMOVING COM VELOCITY -1.37049 1.37438 -1.02066 Info: LARGEST PATCH (0) HAS 66 ATOMS Info: CREATING 11 COMPUTE OBJECTS Info: Entering startup phase 4 with 74960 kB of memory in use. Info: Entering startup phase 5 with 74960 kB of memory in use. Info: Entering startup phase 6 with 74960 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 74960 kB of memory in use. Info: CREATING 11 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 1.69407e-21 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 5.45773e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 9.52912e-22 AT 11.9138 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 1.8963e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 4.93038e-32 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 7.27628e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 1.30963e-32 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.98662e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 2.06795e-25 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.09144e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 4.20053e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 2.13811e-15 AT 11.9138 Info: Entering startup phase 8 with 74960 kB of memory in use. Info: Finished startup with 74960 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 0 0.0050 0.4192 0.0368 0.4591 5.8186 0.4278 0.0000 0.0000 58.4371 65.6035 301.6089 65.6174 65.6174 301.6089 ENERGY: 1 2.1892 0.8814 0.0391 0.6844 5.5431 0.1394 0.0000 0.0000 56.2567 65.7333 290.3553 65.7915 65.6254 290.3553 ENERGY: 2 6.8648 2.1381 0.0633 1.1564 5.2825 -0.3588 0.0000 0.0000 50.8536 66.0000 262.4688 66.1476 65.6567 262.4688 ENERGY: 3 10.3477 3.9102 0.1071 1.8462 5.0867 -1.0739 0.0000 0.0000 45.8863 66.1103 236.8311 66.2948 65.6962 236.8311 ENERGY: 4 11.3302 5.8342 0.1664 2.7033 4.9754 -1.9962 0.0000 0.0000 42.9848 65.9983 221.8559 66.1455 65.7243 221.8559 ENERGY: 5 11.7555 7.5730 0.2368 3.6627 4.9320 -3.1010 0.0000 0.0000 40.8289 65.8879 210.7285 65.9981 65.7417 210.7285 ENERGY: 6 13.4956 8.9012 0.3135 4.6523 4.9209 -4.3696 0.0000 0.0000 38.0598 65.9738 196.4367 66.1126 65.7651 196.4367 ENERGY: 7 15.4577 9.7496 0.3923 5.6007 4.9096 -5.7918 0.0000 0.0000 35.8349 66.1530 184.9534 66.3515 65.8020 184.9534 ENERGY: 8 15.0408 10.2156 0.4699 6.4443 4.8778 -7.3522 0.0000 0.0000 36.4653 66.1615 188.2071 66.3628 65.8372 188.2071 ENERGY: 9 11.9833 10.5224 0.5441 7.1338 4.8177 -9.0175 0.0000 0.0000 39.9522 65.9360 206.2037 66.0622 65.8510 206.2037 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 10 9.3548 10.9221 0.6136 7.6374 4.7346 -10.7391 0.0000 0.0000 43.1952 65.7187 222.9416 65.7727 65.8455 222.9416 ENERGY: 11 10.1235 11.5876 0.6782 7.9428 4.6528 -12.4689 0.0000 0.0000 43.2431 65.7590 223.1887 65.8267 65.8437 223.1887 ENERGY: 12 13.5943 12.5554 0.7386 8.0569 4.6151 -14.1793 0.0000 0.0000 40.6149 65.9958 209.6239 66.1425 65.8622 209.6239 ENERGY: 13 16.3190 13.7296 0.7960 8.0034 4.6665 -15.8651 0.0000 0.0000 38.4877 66.1371 198.6452 66.3309 65.8911 198.6452 ENERGY: 14 16.3162 14.9284 0.8528 7.8199 4.8283 -17.5242 0.0000 0.0000 38.8136 66.0350 200.3268 66.1951 65.9092 200.3268 ENERGY: 15 15.1711 15.9524 0.9122 7.5527 5.0868 -19.1422 0.0000 0.0000 40.3319 65.8649 208.1636 65.9688 65.9117 208.1636 ENERGY: 16 15.4458 16.6467 0.9780 7.2526 5.4069 -20.7061 0.0000 0.0000 40.8525 65.8765 210.8504 65.9848 65.9149 210.8504 ENERGY: 17 17.0155 16.9420 1.0551 6.9690 5.7536 -22.2148 0.0000 0.0000 40.5338 66.0543 209.2056 66.2221 65.9333 209.2056 ENERGY: 18 17.2602 16.8767 1.1483 6.7451 6.1009 -23.6707 0.0000 0.0000 41.6783 66.1389 215.1128 66.3348 65.9586 215.1128 ENERGY: 19 14.8288 16.5941 1.2618 6.6135 6.4293 -25.0671 0.0000 0.0000 45.3177 65.9781 233.8964 66.1199 65.9700 233.8964 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20 11.8876 16.2951 1.3985 6.5940 6.7246 -26.3879 0.0000 0.0000 49.2307 65.7426 254.0925 65.8053 65.9614 254.0925 ENERGY: 21 11.7029 16.1558 1.5591 6.6909 6.9870 -27.6172 0.0000 0.0000 50.2381 65.7166 259.2921 65.7702 65.9509 259.2921 ENERGY: 22 14.5636 16.2595 1.7426 6.8925 7.2388 -28.7511 0.0000 0.0000 47.9867 65.9327 247.6720 66.0579 65.9584 247.6720 ENERGY: 23 17.3308 16.5842 1.9459 7.1709 7.5173 -29.7995 0.0000 0.0000 45.3777 66.1274 234.2063 66.3176 65.9808 234.2063 ENERGY: 24 17.2496 17.0408 2.1649 7.4839 7.8508 -30.7737 0.0000 0.0000 45.0628 66.0792 232.5809 66.2535 65.9973 232.5809 ENERGY: 25 15.1335 17.5353 2.3945 7.7787 8.2376 -31.6731 0.0000 0.0000 46.4793 65.8860 239.8917 65.9961 65.9967 239.8917 ENERGY: 26 13.9112 18.0129 2.6294 7.9985 8.6474 -32.4925 0.0000 0.0000 47.1156 65.8225 243.1759 65.9116 65.9910 243.1759 ENERGY: 27 14.6176 18.4650 2.8637 8.0907 9.0393 -33.2356 0.0000 0.0000 46.1306 65.9713 238.0923 66.1102 65.9981 238.0923 ENERGY: 28 15.1749 18.9167 3.0918 8.0151 9.3769 -33.9136 0.0000 0.0000 45.4558 66.1176 234.6094 66.3053 66.0171 234.6094 ENERGY: 29 13.5032 19.4133 3.3078 7.7507 9.6325 -34.5362 0.0000 0.0000 46.9701 66.0415 242.4251 66.2037 66.0290 242.4251 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 30 10.7172 20.0006 3.5061 7.2980 9.7890 -35.1067 0.0000 0.0000 49.6160 65.8202 256.0809 65.9085 66.0221 256.0809 ENERGY: 31 10.0157 20.6949 3.6818 6.6780 9.8456 -35.6239 0.0000 0.0000 50.4455 65.7375 260.3621 65.7977 66.0092 260.3621 ENERGY: 32 12.5768 21.4585 3.8306 5.9289 9.8252 -36.0896 0.0000 0.0000 48.3834 65.9138 249.7192 66.0324 66.0117 249.7192 ENERGY: 33 15.8182 22.2033 3.9496 5.1017 9.7691 -36.5129 0.0000 0.0000 45.8139 66.1430 236.4575 66.3379 66.0322 236.4575 ENERGY: 34 16.3914 22.8244 4.0375 4.2569 9.7152 -36.9044 0.0000 0.0000 45.8311 66.1522 236.5463 66.3509 66.0503 236.5463 ENERGY: 35 14.1270 23.2483 4.0953 3.4610 9.6760 -37.2654 0.0000 0.0000 48.6066 65.9487 250.8711 66.0808 66.0487 250.8711 ENERGY: 36 11.9198 23.4658 4.1261 2.7824 9.6380 -37.5925 0.0000 0.0000 51.4594 65.7991 265.5955 65.8826 66.0348 265.5955 ENERGY: 37 11.8648 23.5287 4.1351 2.2859 9.5794 -37.8897 0.0000 0.0000 52.3703 65.8746 270.2970 65.9840 66.0297 270.2970 ENERGY: 38 12.7886 23.5209 4.1285 2.0245 9.4847 -38.1694 0.0000 0.0000 52.2547 66.0323 269.6999 66.1943 66.0400 269.6999 ENERGY: 39 12.3392 23.5284 4.1124 2.0332 9.3437 -38.4398 0.0000 0.0000 53.1014 66.0185 274.0701 66.1753 66.0501 274.0701 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 40 10.6833 23.6173 4.0930 2.3229 9.1463 -38.6968 0.0000 0.0000 54.6540 65.8200 282.0836 65.9094 66.0445 282.0836 ENERGY: 41 10.7087 23.8116 4.0750 2.8770 8.8863 -38.9274 0.0000 0.0000 54.2623 65.6935 280.0618 65.7391 66.0301 280.0618 ENERGY: 42 14.2975 24.0805 4.0624 3.6521 8.5740 -39.1205 0.0000 0.0000 50.2839 65.8298 259.5281 65.9190 66.0284 259.5281 ENERGY: 43 19.5404 24.3477 4.0583 4.5820 8.2413 -39.2732 0.0000 0.0000 44.5994 66.0959 230.1892 66.2726 66.0471 230.1892 ENERGY: 44 22.6493 24.5229 4.0648 5.5856 7.9287 -39.3884 0.0000 0.0000 40.8341 66.1970 210.7556 66.4074 66.0696 210.7556 ENERGY: 45 22.2224 24.5440 4.0833 6.5747 7.6630 -39.4686 0.0000 0.0000 40.4297 66.0485 208.6683 66.2104 66.0756 208.6683 ENERGY: 46 20.4655 24.4111 4.1153 7.4614 7.4456 -39.5148 0.0000 0.0000 41.4878 65.8719 214.1296 65.9761 66.0659 214.1296 ENERGY: 47 19.9747 24.1884 4.1621 8.1656 7.2589 -39.5304 0.0000 0.0000 41.6761 65.8954 215.1012 66.0084 66.0597 215.1012 ENERGY: 48 20.4274 23.9706 4.2257 8.6234 7.0799 -39.5218 0.0000 0.0000 41.2530 66.0581 212.9174 66.2258 66.0688 212.9174 ENERGY: 49 19.4788 23.8429 4.3082 8.7946 6.8858 -39.4942 0.0000 0.0000 42.2877 66.1037 218.2576 66.2867 66.0821 218.2576 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 50 16.4887 23.8521 4.4118 8.6684 6.6561 -39.4477 0.0000 0.0000 45.3056 65.9349 233.8342 66.0614 66.0814 233.8342 ENERGY: 51 13.9395 23.9838 4.5386 8.2653 6.3767 -39.3781 0.0000 0.0000 48.0289 65.7546 247.8894 65.8205 66.0664 247.8894 ENERGY: 52 14.4844 24.1524 4.6901 7.6344 6.0500 -39.2813 0.0000 0.0000 48.0743 65.8044 248.1240 65.8863 66.0569 248.1240 ENERGY: 53 17.4271 24.2150 4.8675 6.8471 5.6980 -39.1572 0.0000 0.0000 46.1448 66.0424 238.1653 66.2031 66.0676 238.1653 ENERGY: 54 19.3170 24.0207 5.0710 5.9864 5.3514 -39.0097 0.0000 0.0000 45.4489 66.1857 234.5735 66.3941 66.0883 234.5735 ENERGY: 55 18.0401 23.4745 5.3003 5.1362 5.0294 -38.8425 0.0000 0.0000 47.9298 66.0679 247.3783 66.2376 66.0959 247.3783 ENERGY: 56 15.2146 22.5926 5.5541 4.3720 4.7301 -38.6571 0.0000 0.0000 52.0395 65.8458 268.5895 65.9426 66.0833 268.5895 ENERGY: 57 13.8938 21.5232 5.8303 3.7549 4.4390 -38.4545 0.0000 0.0000 54.8014 65.7882 282.8444 65.8669 66.0666 282.8444 ENERGY: 58 14.6711 20.5201 6.1258 3.3277 4.1465 -38.2367 0.0000 0.0000 55.3727 65.9272 285.7931 66.0529 66.0638 285.7931 ENERGY: 59 15.2633 19.8738 6.4360 3.1131 3.8528 -38.0047 0.0000 0.0000 55.4961 66.0304 286.4297 66.1907 66.0712 286.4297 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 60 13.9679 19.8215 6.7550 3.1148 3.5602 -37.7553 0.0000 0.0000 56.4608 65.9249 291.4088 66.0497 66.0707 291.4088 ENERGY: 61 12.2563 20.4617 7.0754 3.3181 3.2659 -37.4828 0.0000 0.0000 56.8448 65.7393 293.3908 65.8014 66.0564 293.3908 ENERGY: 62 12.9528 21.6992 7.3885 3.6914 2.9651 -37.1851 0.0000 0.0000 54.2278 65.7396 279.8839 65.8004 66.0441 279.8839 ENERGY: 63 16.3578 23.2518 7.6852 4.1876 2.6606 -36.8687 0.0000 0.0000 48.6989 65.9732 251.3477 66.1106 66.0519 251.3477 ENERGY: 64 19.4759 24.7323 7.9571 4.7489 2.3644 -36.5480 0.0000 0.0000 43.4625 66.1931 224.3215 66.4031 66.0759 224.3215 ENERGY: 65 19.4820 25.7862 8.1978 5.3124 2.0871 -36.2391 0.0000 0.0000 41.5383 66.1648 214.3901 66.3654 66.0939 214.3901 ENERGY: 66 17.0205 26.2202 8.4028 5.8191 1.8269 -35.9524 0.0000 0.0000 42.6204 65.9575 219.9748 66.0895 66.0923 219.9748 ENERGY: 67 15.1430 26.0599 8.5695 6.2198 1.5715 -35.6895 0.0000 0.0000 43.9692 65.8434 226.9363 65.9380 66.0810 226.9363 ENERGY: 68 15.3700 25.5151 8.6965 6.4807 1.3089 -35.4446 0.0000 0.0000 44.0150 65.9415 227.1728 66.0693 66.0786 227.1728 ENERGY: 69 16.0362 24.8848 8.7823 6.5848 1.0342 -35.2076 0.0000 0.0000 43.9592 66.0740 226.8850 66.2465 66.0876 226.8850 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 70 14.9719 24.4492 8.8260 6.5330 0.7463 -34.9674 0.0000 0.0000 45.4595 66.0185 234.6285 66.1729 66.0916 234.6285 ENERGY: 71 12.8104 24.3856 8.8270 6.3434 0.4433 -34.7137 0.0000 0.0000 47.7212 65.8172 246.3014 65.9046 66.0795 246.3014 ENERGY: 72 12.4108 24.7268 8.7861 6.0485 0.1266 -34.4394 0.0000 0.0000 48.0705 65.7298 248.1041 65.7879 66.0623 248.1041 ENERGY: 73 15.0790 25.3586 8.7056 5.6918 -0.1890 -34.1441 0.0000 0.0000 45.3892 65.8911 234.2654 66.0021 66.0604 234.2654 ENERGY: 74 18.5906 26.0543 8.5893 5.3224 -0.4744 -33.8368 0.0000 0.0000 41.8788 66.1242 216.1474 66.3124 66.0777 216.1474 ENERGY: 75 19.7209 26.5439 8.4425 4.9904 -0.7002 -33.5362 0.0000 0.0000 40.6992 66.1604 210.0592 66.3607 66.0955 210.0592 ENERGY: 76 18.0958 26.6049 8.2707 4.7418 -0.8548 -33.2668 0.0000 0.0000 42.3875 65.9791 218.7731 66.1194 66.0957 218.7731 ENERGY: 77 16.4259 26.1419 8.0795 4.6147 -0.9495 -33.0501 0.0000 0.0000 44.5624 65.8249 229.9983 65.9145 66.0828 229.9983 ENERGY: 78 16.9001 25.2238 7.8738 4.6361 -1.0059 -32.8976 0.0000 0.0000 45.1528 65.8832 233.0453 65.9926 66.0760 233.0453 ENERGY: 79 18.4911 24.0602 7.6579 4.8191 -1.0411 -32.8055 0.0000 0.0000 44.8609 66.0426 231.5390 66.2054 66.0831 231.5390 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 80 18.6284 22.9275 7.4353 5.1609 -1.0619 -32.7547 0.0000 0.0000 45.7202 66.0557 235.9738 66.2233 66.0909 235.9738 ENERGY: 81 16.8804 22.0775 7.2095 5.6429 -1.0669 -32.7183 0.0000 0.0000 47.8545 65.8797 246.9895 65.9887 66.0841 246.9895 ENERGY: 82 15.6484 21.6698 6.9839 6.2313 -1.0457 -32.6715 0.0000 0.0000 48.9243 65.7406 252.5111 65.8028 66.0679 252.5111 ENERGY: 83 16.9058 21.7467 6.7622 6.8809 -0.9747 -32.5985 0.0000 0.0000 47.1131 65.8355 243.1629 65.9282 66.0624 243.1629 ENERGY: 84 19.3307 22.2407 6.5479 7.5411 -0.8191 -32.4941 0.0000 0.0000 43.7186 66.0658 225.6428 66.2339 66.0767 225.6428 ENERGY: 85 19.7244 23.0024 6.3438 8.1628 -0.5485 -32.3624 0.0000 0.0000 41.8351 66.1576 215.9217 66.3558 66.0958 215.9217 ENERGY: 86 16.9744 23.8322 6.1521 8.7043 -0.1572 -32.2131 0.0000 0.0000 42.7210 66.0138 220.4941 66.1644 66.0987 220.4941 ENERGY: 87 13.4407 24.5111 5.9739 9.1344 0.3300 -32.0585 0.0000 0.0000 44.5043 65.8359 229.6981 65.9284 66.0852 229.6981 ENERGY: 88 11.9759 24.8381 5.8092 9.4334 0.8726 -31.9130 0.0000 0.0000 44.8404 65.8566 231.4327 65.9567 66.0750 231.4327 ENERGY: 89 12.4818 24.6779 5.6568 9.5924 1.4345 -31.7910 0.0000 0.0000 43.9823 66.0347 227.0039 66.1943 66.0819 227.0039 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 90 12.4520 23.9965 5.5153 9.6139 1.9940 -31.7029 0.0000 0.0000 44.2475 66.1163 228.3727 66.3032 66.0957 228.3727 ENERGY: 91 10.6448 22.8663 5.3828 9.5121 2.5422 -31.6518 0.0000 0.0000 46.6814 65.9779 240.9348 66.1188 66.0965 240.9348 ENERGY: 92 8.8965 21.4392 5.2579 9.3133 3.0819 -31.6344 0.0000 0.0000 49.4406 65.7949 255.1757 65.8752 66.0817 255.1757 ENERGY: 93 9.6142 19.9078 5.1394 9.0518 3.6299 -31.6447 0.0000 0.0000 50.1116 65.8100 258.6393 65.8954 66.0698 258.6393 ENERGY: 94 12.3130 18.4624 5.0263 8.7627 4.2170 -31.6779 0.0000 0.0000 48.9038 66.0073 252.4053 66.1582 66.0761 252.4053 ENERGY: 95 13.9099 17.2587 4.9179 8.4735 4.8755 -31.7333 0.0000 0.0000 48.4248 66.1268 249.9328 66.3175 66.0916 249.9328 ENERGY: 96 12.5437 16.4023 4.8133 8.1990 5.6188 -31.8127 0.0000 0.0000 50.2398 66.0041 259.3007 66.1543 66.0941 259.3007 ENERGY: 97 9.9779 15.9421 4.7119 7.9404 6.4315 -31.9189 0.0000 0.0000 52.7038 65.7885 272.0179 65.8679 66.0771 272.0179 ENERGY: 98 9.4128 15.8679 4.6130 7.6885 7.2779 -32.0584 0.0000 0.0000 52.9500 65.7517 273.2888 65.8199 66.0580 273.2888 ENERGY: 99 11.5067 16.1186 4.5159 7.4292 8.1200 -32.2446 0.0000 0.0000 50.4895 65.9353 260.5895 66.0654 66.0565 260.5895 Info: Initial time: 4 CPUs 0.00018992 s/step 0.00219815 days/ns 74960 kB memory TIMING: 100 CPU: 0.0235145, 0.000205163/step Wall: 0.0235142, 0.000205163/step, 5.12907e-05 hours remaining, 74960 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 100 13.7384 16.5924 4.4195 7.1481 8.9281 -32.4931 0.0000 0.0000 47.7685 66.1018 246.5455 66.2876 66.0704 246.5455 ENERGY: 101 13.8434 17.1494 4.3219 6.8354 9.6822 -32.8140 0.0000 0.0000 47.0325 66.0508 242.7472 66.2194 66.0801 242.7472 ENERGY: 102 12.7214 17.6153 4.2205 6.4873 10.3726 -33.2074 0.0000 0.0000 47.6710 65.8807 246.0424 65.9920 66.0762 246.0424 ENERGY: 103 12.9823 17.8066 4.1125 6.1064 11.0051 -33.6629 0.0000 0.0000 47.5004 65.8505 245.1622 65.9509 66.0710 245.1622 ENERGY: 104 15.1428 17.5795 3.9959 5.7006 11.6036 -34.1640 0.0000 0.0000 46.1687 66.0272 238.2888 66.1855 66.0809 238.2888 ENERGY: 105 16.6190 16.8861 3.8701 5.2814 12.2012 -34.6924 0.0000 0.0000 46.0217 66.1871 237.5302 66.3981 66.1024 237.5302 ENERGY: 106 14.9643 15.8135 3.7372 4.8619 12.8202 -35.2302 0.0000 0.0000 49.1385 66.1054 253.6164 66.2894 66.1132 253.6164 ENERGY: 107 11.1600 14.5736 3.6014 4.4560 13.4573 -35.7592 0.0000 0.0000 54.3652 65.8544 280.5932 65.9560 66.0997 280.5932 ENERGY: 108 8.6232 13.4279 3.4691 4.0787 14.0866 -36.2636 0.0000 0.0000 58.2961 65.7180 300.8814 65.7761 66.0741 300.8814 ENERGY: 109 9.1492 12.5915 3.3470 3.7468 14.6764 -36.7336 0.0000 0.0000 59.0534 65.8307 304.7901 65.9283 66.0600 304.7901 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 110 10.9998 12.1699 3.2415 3.4795 15.2026 -37.1645 0.0000 0.0000 58.0838 66.0126 299.7855 66.1718 66.0641 299.7855 ENERGY: 111 11.5270 12.1490 3.1576 3.2982 15.6499 -37.5528 0.0000 0.0000 57.7855 66.0143 298.2461 66.1741 66.0707 298.2461 ENERGY: 112 10.7764 12.4216 3.0984 3.2249 16.0097 -37.8953 0.0000 0.0000 58.2119 65.8477 300.4467 65.9511 66.0657 300.4467 ENERGY: 113 11.2785 12.8317 3.0654 3.2798 16.2808 -38.1891 0.0000 0.0000 57.2179 65.7650 295.3167 65.8393 66.0559 295.3167 ENERGY: 114 14.3486 13.2160 3.0585 3.4766 16.4736 -38.4342 0.0000 0.0000 53.7762 65.9153 277.5528 66.0379 66.0598 277.5528 ENERGY: 115 17.8967 13.4400 3.0773 3.8181 16.6101 -38.6345 0.0000 0.0000 49.9275 66.1351 257.6887 66.3297 66.0802 257.6887 ENERGY: 116 18.7774 13.4378 3.1202 4.2938 16.7156 -38.7957 0.0000 0.0000 48.6041 66.1531 250.8582 66.3537 66.0973 250.8582 ENERGY: 117 16.7042 13.2474 3.1853 4.8805 16.8085 -38.9222 0.0000 0.0000 50.0398 65.9435 258.2684 66.0756 66.0920 258.2684 ENERGY: 118 14.6242 13.0057 3.2699 5.5464 16.8977 -39.0163 0.0000 0.0000 51.4347 65.7624 265.4680 65.8364 66.0699 265.4680 ENERGY: 119 15.0323 12.8970 3.3708 6.2569 16.9872 -39.0808 0.0000 0.0000 50.3554 65.8188 259.8971 65.9136 66.0542 259.8971 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 120 16.9830 13.0904 3.4843 6.9806 17.0794 -39.1200 0.0000 0.0000 47.5123 66.0100 245.2233 66.1701 66.0574 245.2233 ENERGY: 121 17.6205 13.6943 3.6073 7.6909 17.1741 -39.1379 0.0000 0.0000 45.4183 66.0676 234.4159 66.2472 66.0681 234.4159 ENERGY: 122 16.1114 14.7310 3.7369 8.3654 17.2660 -39.1360 0.0000 0.0000 44.8413 65.9160 231.4375 66.0444 66.0686 231.4375 ENERGY: 123 14.7495 16.1317 3.8704 8.9826 17.3500 -39.1137 0.0000 0.0000 43.8006 65.7711 226.0661 65.8496 66.0595 226.0661 ENERGY: 124 15.8046 17.7450 4.0048 9.5208 17.4306 -39.0709 0.0000 0.0000 40.4149 65.8499 208.5918 65.9528 66.0581 208.5918 ENERGY: 125 18.3467 19.3535 4.1356 9.9593 17.5263 -39.0095 0.0000 0.0000 35.7653 66.0772 184.5943 66.2545 66.0742 184.5943 ENERGY: 126 19.3015 20.7139 4.2571 10.2807 17.6615 -38.9340 0.0000 0.0000 32.8978 66.1786 169.7939 66.3891 66.0952 169.7939 ENERGY: 127 17.3840 21.6306 4.3624 10.4735 17.8510 -38.8469 0.0000 0.0000 33.1816 66.0360 171.2588 66.1989 66.1023 171.2588 ENERGY: 128 14.7614 22.0262 4.4443 10.5309 18.0893 -38.7463 0.0000 0.0000 34.7337 65.8395 179.2695 65.9362 66.0936 179.2695 ENERGY: 129 14.2900 21.9497 4.4967 10.4504 18.3552 -38.6272 0.0000 0.0000 34.9217 65.8367 180.2400 65.9314 66.0864 180.2400 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 130 15.9434 21.5239 4.5160 10.2342 18.6228 -38.4847 0.0000 0.0000 33.6581 66.0137 173.7180 66.1666 66.0939 173.7180 ENERGY: 131 17.0502 20.8828 4.5015 9.8898 18.8705 -38.3150 0.0000 0.0000 33.2427 66.1223 171.5743 66.3112 66.1081 171.5743 ENERGY: 132 15.9217 20.1384 4.4564 9.4324 19.0809 -38.1152 0.0000 0.0000 35.0988 66.0134 181.1541 66.1662 66.1111 181.1541 ENERGY: 133 14.0277 19.3837 4.3868 8.8845 19.2375 -37.8818 0.0000 0.0000 37.7945 65.8329 195.0672 65.9253 66.1002 195.0672 ENERGY: 134 13.8759 18.7123 4.3005 8.2733 19.3233 -37.6112 0.0000 0.0000 38.9492 65.8233 201.0272 65.9112 66.0919 201.0272 ENERGY: 135 15.5056 18.2169 4.2053 7.6261 19.3235 -37.3016 0.0000 0.0000 38.4219 65.9977 198.3055 66.1421 66.0999 198.3055 ENERGY: 136 16.3248 17.9533 4.1083 6.9680 19.2312 -36.9542 0.0000 0.0000 38.4905 66.1219 198.6597 66.3066 66.1158 198.6597 ENERGY: 137 14.5372 17.9031 4.0150 6.3202 19.0511 -36.5727 0.0000 0.0000 40.7718 66.0258 210.4339 66.1786 66.1195 210.4339 ENERGY: 138 11.6023 17.9765 3.9298 5.7010 18.7984 -36.1619 0.0000 0.0000 43.9843 65.8304 227.0143 65.9188 66.1048 227.0143 ENERGY: 139 10.4466 18.0549 3.8560 5.1266 18.4914 -35.7285 0.0000 0.0000 45.5410 65.7880 235.0490 65.8629 66.0879 235.0490 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 140 11.7697 18.0327 3.7965 4.6112 18.1427 -35.2819 0.0000 0.0000 44.8793 65.9503 231.6339 66.0796 66.0863 231.6339 ENERGY: 141 13.2781 17.8340 3.7538 4.1675 17.7525 -34.8321 0.0000 0.0000 44.1492 66.1030 227.8653 66.2836 66.0975 227.8653 ENERGY: 142 12.7945 17.4134 3.7300 3.8078 17.3049 -34.3874 0.0000 0.0000 45.3870 66.0502 234.2541 66.2140 66.1027 234.2541 ENERGY: 143 11.0940 16.7575 3.7269 3.5455 16.7750 -33.9524 0.0000 0.0000 47.9246 65.8711 247.3512 65.9759 66.0929 247.3512 ENERGY: 144 10.7329 15.9009 3.7461 3.3951 16.1438 -33.5264 0.0000 0.0000 49.4170 65.8094 255.0541 65.8936 66.0804 255.0541 ENERGY: 145 12.4916 14.9369 3.7884 3.3706 15.4160 -33.1048 0.0000 0.0000 49.0475 65.9462 253.1471 66.0753 66.0818 253.1471 ENERGY: 146 14.2119 14.0026 3.8543 3.4819 14.6233 -32.6801 0.0000 0.0000 48.5977 66.0916 250.8255 66.2686 66.0952 250.8255 ENERGY: 147 13.6070 13.2376 3.9434 3.7327 13.8103 -32.2443 0.0000 0.0000 49.9525 66.0391 257.8179 66.1986 66.1016 257.8179 ENERGY: 148 11.3258 12.7369 4.0547 4.1188 13.0108 -31.7903 0.0000 0.0000 52.3868 65.8435 270.3820 65.9386 66.0891 270.3820 ENERGY: 149 10.1969 12.5207 4.1862 4.6285 12.2342 -31.3158 0.0000 0.0000 53.3027 65.7535 275.1093 65.8198 66.0691 275.1093 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 150 11.6169 12.5288 4.3353 5.2439 11.4672 -30.8264 0.0000 0.0000 51.5206 65.8863 265.9110 65.9980 66.0617 265.9110 ENERGY: 151 13.8108 12.6439 4.4989 5.9422 10.6850 -30.3321 0.0000 0.0000 48.8254 66.0740 252.0005 66.2489 66.0712 252.0005 ENERGY: 152 14.2150 12.7383 4.6746 6.6951 9.8618 -29.8406 0.0000 0.0000 47.7390 66.0832 246.3935 66.2617 66.0819 246.3935 ENERGY: 153 12.8119 12.7230 4.8613 7.4684 8.9809 -29.3522 0.0000 0.0000 48.4257 65.9191 249.9378 66.0426 66.0799 249.9378 ENERGY: 154 12.0290 12.5799 5.0596 8.2203 8.0444 -28.8621 0.0000 0.0000 48.7404 65.8117 251.5621 65.8987 66.0709 251.5621 ENERGY: 155 13.3904 12.3637 5.2717 8.9035 7.0799 -28.3655 0.0000 0.0000 47.2650 65.9086 243.9472 66.0268 66.0714 243.9472 ENERGY: 156 15.4034 12.1722 5.5000 9.4707 6.1344 -27.8636 0.0000 0.0000 45.2625 66.0795 233.6114 66.2537 66.0855 233.6114 ENERGY: 157 15.5019 12.1035 5.7469 9.8817 5.2541 -27.3625 0.0000 0.0000 44.9655 66.0912 232.0788 66.2690 66.0977 232.0788 ENERGY: 158 13.4701 12.2224 6.0133 10.1113 4.4632 -26.8684 0.0000 0.0000 46.5085 65.9203 240.0425 66.0415 66.0933 240.0425 ENERGY: 159 11.7943 12.5454 6.2987 10.1528 3.7573 -26.3865 0.0000 0.0000 47.6261 65.7881 245.8105 65.8656 66.0776 245.8105 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 160 12.4430 13.0393 6.6015 10.0184 3.1156 -25.9240 0.0000 0.0000 46.5759 65.8697 240.3904 65.9749 66.0702 240.3904 ENERGY: 161 14.2973 13.6301 6.9193 9.7352 2.5148 -25.4886 0.0000 0.0000 44.4555 66.0635 229.4463 66.2334 66.0800 229.4463 ENERGY: 162 14.6099 14.2253 7.2491 9.3413 1.9354 -25.0861 0.0000 0.0000 43.8470 66.1218 226.3059 66.3112 66.0944 226.3059 ENERGY: 163 12.5797 14.7446 7.5873 8.8815 1.3634 -24.7179 0.0000 0.0000 45.5352 65.9738 235.0189 66.1136 66.0961 235.0189 ENERGY: 164 10.3612 15.1508 7.9297 8.4032 0.7941 -24.3831 0.0000 0.0000 47.5581 65.8140 245.4600 65.9000 66.0854 245.4600 ENERGY: 165 10.2182 15.4712 8.2715 7.9489 0.2399 -24.0804 0.0000 0.0000 47.7737 65.8430 246.5725 65.9377 66.0787 246.5725 ENERGY: 166 11.6155 15.7977 8.6078 7.5486 -0.2682 -23.8117 0.0000 0.0000 46.5140 66.0036 240.0709 66.1511 66.0855 240.0709 ENERGY: 167 12.0900 16.2536 8.9340 7.2137 -0.6924 -23.5844 0.0000 0.0000 45.8477 66.0623 236.6318 66.2294 66.0942 236.6318 ENERGY: 168 10.7035 16.9374 9.2464 6.9372 -1.0086 -23.4089 0.0000 0.0000 46.5195 65.9265 240.0993 66.0496 66.0880 240.0993 ENERGY: 169 9.4287 17.8743 9.5427 6.6992 -1.2185 -23.2975 0.0000 0.0000 46.7453 65.7742 241.2648 65.8482 66.0682 241.2648 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 170 10.5686 19.0034 9.8218 6.4763 -1.3464 -23.2635 0.0000 0.0000 44.5600 65.8202 229.9858 65.9110 66.0545 229.9858 ENERGY: 171 13.6060 20.1941 10.0834 6.2481 -1.4274 -23.3184 0.0000 0.0000 40.6442 66.0298 209.7751 66.1910 66.0615 209.7751 ENERGY: 172 15.6736 21.2812 10.3272 5.9995 -1.4991 -23.4669 0.0000 0.0000 37.8417 66.1572 195.3109 66.3606 66.0808 195.3109 ENERGY: 173 15.0867 22.1106 10.5523 5.7191 -1.5956 -23.7035 0.0000 0.0000 37.8919 66.0613 195.5702 66.2323 66.0917 195.5702 ENERGY: 174 13.3495 22.5812 10.7565 5.3969 -1.7400 -24.0139 0.0000 0.0000 39.5543 65.8846 204.1502 65.9962 66.0871 204.1502 ENERGY: 175 13.0506 22.6729 10.9363 5.0260 -1.9321 -24.3790 0.0000 0.0000 40.4859 65.8605 208.9582 65.9636 66.0806 208.9582 ENERGY: 176 14.4566 22.4519 11.0873 4.6061 -2.1450 -24.7807 0.0000 0.0000 40.3287 66.0049 208.1469 66.1557 66.0864 208.1469 ENERGY: 177 15.3077 22.0524 11.2050 4.1466 -2.3358 -25.2044 0.0000 0.0000 40.9272 66.0986 211.2357 66.2809 66.0980 211.2357 ENERGY: 178 14.0583 21.6294 11.2858 3.6675 -2.4718 -25.6381 0.0000 0.0000 43.4548 65.9860 224.2813 66.1319 66.0966 224.2813 ENERGY: 179 12.1939 21.3049 11.3281 3.1978 -2.5484 -26.0704 0.0000 0.0000 46.3862 65.7920 239.4113 65.8751 66.0779 239.4113 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 180 12.4449 21.1391 11.3316 2.7710 -2.5860 -26.4958 0.0000 0.0000 47.1591 65.7640 243.4004 65.8386 66.0603 243.4004 ENERGY: 181 15.1958 21.1345 11.2971 2.4223 -2.6120 -26.9174 0.0000 0.0000 45.4227 65.9430 234.4382 66.0770 66.0623 234.4382 ENERGY: 182 17.8729 21.2476 11.2253 2.1854 -2.6487 -27.3436 0.0000 0.0000 43.5660 66.1049 224.8554 66.2924 66.0780 224.8554 ENERGY: 183 18.1771 21.3996 11.1162 2.0902 -2.7100 -27.7798 0.0000 0.0000 43.7596 66.0528 225.8544 66.2234 66.0858 225.8544 ENERGY: 184 16.9220 21.4921 10.9699 2.1580 -2.8014 -28.2261 0.0000 0.0000 45.3593 65.8739 234.1113 65.9857 66.0771 234.1113 ENERGY: 185 16.7587 21.4329 10.7874 2.3940 -2.9149 -28.6794 0.0000 0.0000 46.0391 65.8178 237.6197 65.9107 66.0672 237.6197 ENERGY: 186 18.5482 21.1650 10.5709 2.7818 -3.0269 -29.1366 0.0000 0.0000 45.0577 65.9601 232.5543 66.0989 66.0735 232.5543 ENERGY: 187 20.2448 20.6916 10.3241 3.2866 -3.1043 -29.5960 0.0000 0.0000 44.2559 66.1026 228.4163 66.2874 66.0911 228.4163 ENERGY: 188 19.7565 20.0786 10.0515 3.8649 -3.1206 -30.0559 0.0000 0.0000 45.4666 66.0416 234.6648 66.2062 66.0980 234.6648 ENERGY: 189 17.9142 19.4215 9.7569 4.4769 -3.0681 -30.5142 0.0000 0.0000 47.8583 65.8455 247.0092 65.9466 66.0830 247.0092 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 190 17.5135 18.7980 9.4437 5.0919 -2.9591 -30.9698 0.0000 0.0000 48.8501 65.7683 252.1282 65.8464 66.0609 252.1282 ENERGY: 191 19.6455 18.2470 9.1150 5.6889 -2.8168 -31.4227 0.0000 0.0000 47.4565 65.9135 244.9351 66.0419 66.0539 244.9351 ENERGY: 192 22.1966 17.7818 8.7749 6.2497 -2.6674 -31.8723 0.0000 0.0000 45.6298 66.0932 235.5073 66.2826 66.0654 235.5073 ENERGY: 193 22.5646 17.4149 8.4291 6.7514 -2.5356 -32.3163 0.0000 0.0000 45.7648 66.0731 236.2041 66.2559 66.0768 236.2041 ENERGY: 194 21.0556 17.1710 8.0855 7.1630 -2.4396 -32.7516 0.0000 0.0000 47.5953 65.8793 245.6520 65.9976 66.0718 245.6520 ENERGY: 195 20.4830 17.0842 7.7528 7.4512 -2.3826 -33.1757 0.0000 0.0000 48.5526 65.7656 250.5928 65.8462 66.0571 250.5928 ENERGY: 196 22.4630 17.1876 7.4400 7.5917 -2.3459 -33.5881 0.0000 0.0000 47.1328 65.8811 243.2646 66.0007 66.0523 243.2646 ENERGY: 197 25.2519 17.5000 7.1543 7.5783 -2.2930 -33.9898 0.0000 0.0000 44.8738 66.0755 231.6056 66.2603 66.0642 231.6056 ENERGY: 198 25.9601 18.0170 6.9012 7.4249 -2.1860 -34.3838 0.0000 0.0000 44.3644 66.0978 228.9762 66.2900 66.0783 228.9762 ENERGY: 199 24.2344 18.7044 6.6846 7.1615 -2.0045 -34.7723 0.0000 0.0000 45.9198 65.9278 237.0039 66.0625 66.0795 237.0039 LDB: LOAD: AVG 0.00819392 MAX 0.019127 MSGS: TOTAL 3 MAXC 1 MAXP 3 None Info: Adjusted background load on 2 nodes. Info: 6 of 6 computes have background load > 0.00487868 Info: 6 of 6 computes have background load > 0.00585442 LDB: LOAD: AVG 0.00975737 MAX 0.0125256 MSGS: TOTAL 3 MAXC 1 MAXP 3 Alg7 Warning: 1 processors are overloaded due to high background load. LDB: LOAD: AVG 0.00975737 MAX 0.0125256 MSGS: TOTAL 3 MAXC 1 MAXP 3 Alg7 Info: Initial time: 4 CPUs 0.000190819 s/step 0.00220856 days/ns 74960 kB memory TIMING: 200 CPU: 0.04554, 0.000220255/step Wall: 0.0455397, 0.000220255/step, 4.89456e-05 hours remaining, 74960 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 200 22.5696 19.4983 6.5069 6.8286 -1.7532 -35.1558 0.0000 0.0000 47.3073 65.8017 244.1653 65.8922 66.0740 244.1653 ENERGY: 201 22.8636 20.3235 6.3702 6.4707 -1.4553 -35.5319 0.0000 0.0000 46.8548 65.8957 241.8296 66.0140 66.0802 241.8296 ENERGY: 202 23.8211 21.1300 6.2762 6.1307 -1.1395 -35.8962 0.0000 0.0000 45.7634 66.0857 236.1967 66.2641 66.1008 236.1967 ENERGY: 203 22.7154 21.9191 6.2250 5.8454 -0.8315 -36.2431 0.0000 0.0000 46.4772 66.1074 239.8810 66.2926 66.1140 239.8810 ENERGY: 204 19.2050 22.7330 6.2143 5.6433 -0.5487 -36.5676 0.0000 0.0000 49.2309 65.9102 254.0937 66.0329 66.0999 254.0937 ENERGY: 205 16.0902 23.6158 6.2390 5.5410 -0.2940 -36.8671 0.0000 0.0000 51.4061 65.7311 265.3203 65.7990 66.0672 265.3203 ENERGY: 206 15.9188 24.5806 6.2910 5.5400 -0.0504 -37.1428 0.0000 0.0000 50.6484 65.7857 261.4098 65.8759 66.0439 261.4098 ENERGY: 207 17.8834 25.6020 6.3605 5.6262 0.2154 -37.3996 0.0000 0.0000 47.7011 65.9889 246.1977 66.1487 66.0452 246.1977 ENERGY: 208 19.0686 26.6294 6.4379 5.7735 0.5343 -37.6443 0.0000 0.0000 45.2732 66.0726 233.6667 66.2601 66.0591 233.6667 ENERGY: 209 18.3395 27.6003 6.5152 5.9488 0.9153 -37.8801 0.0000 0.0000 44.5042 65.9432 229.6979 66.0864 66.0640 229.6979 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 210 17.6963 28.4357 6.5861 6.1164 1.3396 -38.1064 0.0000 0.0000 43.7363 65.8039 225.7344 65.8996 66.0568 225.7344 ENERGY: 211 19.3127 29.0290 6.6459 6.2410 1.7738 -38.3231 0.0000 0.0000 41.2004 65.8797 212.6461 66.0004 66.0540 212.6461 ENERGY: 212 22.2317 29.2636 6.6904 6.2908 2.1852 -38.5318 0.0000 0.0000 37.9802 66.1100 196.0256 66.3080 66.0684 196.0256 ENERGY: 213 23.1951 29.0676 6.7153 6.2419 2.5481 -38.7334 0.0000 0.0000 37.1808 66.2154 191.8999 66.4493 66.0899 191.8999 ENERGY: 214 20.6627 28.4687 6.7171 6.0809 2.8455 -38.9252 0.0000 0.0000 40.2071 66.0568 207.5193 66.2383 66.0978 207.5193 ENERGY: 215 16.8374 27.5962 6.6930 5.8097 3.0716 -39.1015 0.0000 0.0000 44.9106 65.8171 231.7953 65.9187 66.0866 231.7953 ENERGY: 216 15.0426 26.6259 6.6426 5.4485 3.2373 -39.2546 0.0000 0.0000 48.0263 65.7686 247.8764 65.8538 66.0731 247.8764 ENERGY: 217 15.8127 25.7113 6.5678 5.0372 3.3693 -39.3785 0.0000 0.0000 48.8081 65.9279 251.9113 66.0656 66.0741 251.9113 ENERGY: 218 16.6934 24.9451 6.4729 4.6316 3.4975 -39.4696 0.0000 0.0000 49.2755 66.0464 254.3236 66.2232 66.0844 254.3236 ENERGY: 219 15.8649 24.3596 6.3643 4.2954 3.6389 -39.5247 0.0000 0.0000 50.9492 65.9477 262.9620 66.0915 66.0851 262.9620 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 220 14.6996 23.9499 6.2487 4.0894 3.7887 -39.5390 0.0000 0.0000 52.5264 65.7638 271.1025 65.8463 66.0704 271.1025 ENERGY: 221 15.8409 23.6895 6.1326 4.0596 3.9267 -39.5095 0.0000 0.0000 51.6179 65.7578 266.4136 65.8379 66.0567 266.4136 ENERGY: 222 19.3887 23.5337 6.0208 4.2280 4.0291 -39.4372 0.0000 0.0000 48.2049 65.9680 248.7978 66.1177 66.0618 248.7978 ENERGY: 223 22.3363 23.4240 5.9162 4.5893 4.0774 -39.3229 0.0000 0.0000 45.1274 66.1477 232.9145 66.3572 66.0809 232.9145 ENERGY: 224 22.1347 23.3095 5.8201 5.1133 4.0601 -39.1640 0.0000 0.0000 44.8084 66.0821 231.2677 66.2699 66.0923 231.2677 ENERGY: 225 19.7914 23.1720 5.7326 5.7507 3.9732 -38.9535 0.0000 0.0000 46.3997 65.8662 239.4810 65.9822 66.0848 239.4810 ENERGY: 226 18.4835 23.0280 5.6523 6.4391 3.8240 -38.6834 0.0000 0.0000 47.0360 65.7794 242.7650 65.8665 66.0712 242.7650 ENERGY: 227 19.5125 22.9013 5.5768 7.1080 3.6324 -38.3484 0.0000 0.0000 45.5406 65.9231 235.0467 66.0579 66.0710 235.0467 ENERGY: 228 20.8491 22.7947 5.5021 7.6860 3.4251 -37.9481 0.0000 0.0000 43.7874 66.0962 225.9981 66.2885 66.0852 225.9981 ENERGY: 229 20.0598 22.6823 5.4236 8.1070 3.2233 -37.4868 0.0000 0.0000 44.0585 66.0676 227.3973 66.2501 66.0960 227.3973 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 230 17.6571 22.5222 5.3368 8.3169 3.0323 -36.9712 0.0000 0.0000 45.9879 65.8820 237.3553 66.0024 66.0908 237.3553 ENERGY: 231 16.4279 22.2732 5.2380 8.2802 2.8415 -36.4081 0.0000 0.0000 47.1444 65.7971 243.3248 65.8890 66.0790 243.3248 ENERGY: 232 17.6550 21.9082 5.1253 7.9867 2.6344 -35.8016 0.0000 0.0000 46.4297 65.9378 239.6360 66.0763 66.0795 239.6360 ENERGY: 233 19.2745 21.4298 4.9990 7.4559 2.3987 -35.1493 0.0000 0.0000 45.7163 66.1250 235.9538 66.3258 66.0950 235.9538 ENERGY: 234 18.4624 20.8863 4.8615 6.7365 2.1311 -34.4419 0.0000 0.0000 47.4715 66.1074 245.0126 66.3022 66.1082 245.0126 ENERGY: 235 15.3002 20.3807 4.7168 5.9008 1.8351 -33.6677 0.0000 0.0000 51.4249 65.8908 265.4172 66.0130 66.1036 265.4172 ENERGY: 236 12.7276 20.0483 4.5703 5.0350 1.5221 -32.8189 0.0000 0.0000 54.6499 65.7344 282.0625 65.8034 66.0879 282.0625 ENERGY: 237 12.8408 19.9972 4.4279 4.2274 1.2108 -31.8933 0.0000 0.0000 55.0063 65.8172 283.9017 65.9123 66.0811 283.9017 ENERGY: 238 14.3545 20.2408 4.2958 3.5573 0.9229 -30.8922 0.0000 0.0000 53.5327 66.0119 276.2964 66.1708 66.0900 276.2964 ENERGY: 239 14.4759 20.6747 4.1792 3.0858 0.6731 -29.8168 0.0000 0.0000 52.7879 66.0599 272.4522 66.2344 66.1000 272.4522 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 240 12.6356 21.1161 4.0820 2.8505 0.4601 -28.6669 0.0000 0.0000 53.4355 65.9129 275.7946 66.0389 66.0950 275.7946 ENERGY: 241 11.1263 21.3786 4.0059 2.8630 0.2686 -27.4428 0.0000 0.0000 53.5907 65.7903 276.5957 65.8759 66.0797 276.5957 ENERGY: 242 11.8561 21.3392 3.9505 3.1097 0.0807 -26.1492 0.0000 0.0000 51.6919 65.8790 266.7955 65.9944 66.0738 266.7955 ENERGY: 243 13.5948 20.9754 3.9136 3.5569 -0.1131 -24.7977 0.0000 0.0000 48.9473 66.0773 252.6299 66.2587 66.0855 252.6299 ENERGY: 244 13.4455 20.3683 3.8917 4.1580 -0.3116 -23.4082 0.0000 0.0000 47.9806 66.1243 247.6404 66.3214 66.1002 247.6404 ENERGY: 245 10.6570 19.6765 3.8810 4.8607 -0.5068 -22.0095 0.0000 0.0000 49.3860 65.9450 254.8940 66.0823 66.0991 254.8940 ENERGY: 246 7.7566 19.0842 3.8778 5.6114 -0.6882 -20.6337 0.0000 0.0000 50.7462 65.7544 261.9146 65.8279 66.0830 261.9146 ENERGY: 247 7.4704 18.7382 3.8789 6.3562 -0.8457 -19.3075 0.0000 0.0000 49.4927 65.7832 255.4448 65.8658 66.0711 255.4448 ENERGY: 248 9.4056 18.6928 3.8816 7.0422 -0.9722 -18.0455 0.0000 0.0000 45.9796 65.9841 237.3125 66.1330 66.0768 237.3125 ENERGY: 249 10.7564 18.8872 3.8835 7.6208 -1.0684 -16.8537 0.0000 0.0000 42.8748 66.1006 221.2881 66.2881 66.0906 221.2881 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 250 10.0130 19.1675 3.8829 8.0513 -1.1453 -15.7366 0.0000 0.0000 41.7721 66.0049 215.5965 66.1609 66.0939 215.5965 ENERGY: 251 8.7698 19.3425 3.8788 8.3067 -1.2212 -14.7029 0.0000 0.0000 41.4850 65.8587 214.1151 65.9668 66.0836 214.1151 ENERGY: 252 9.3134 19.2463 3.8703 8.3785 -1.3133 -13.7676 0.0000 0.0000 40.1607 65.8883 207.2796 66.0073 66.0760 207.2796 ENERGY: 253 11.2880 18.7869 3.8567 8.2787 -1.4294 -12.9520 0.0000 0.0000 38.2463 66.0751 197.3989 66.2572 66.0850 197.3989 ENERGY: 254 11.9486 17.9743 3.8374 8.0379 -1.5655 -12.2840 0.0000 0.0000 38.2244 66.1731 197.2861 66.3881 66.1032 197.2861 ENERGY: 255 9.7459 16.9271 3.8119 7.7004 -1.7090 -11.7948 0.0000 0.0000 41.3508 66.0322 213.4223 66.1996 66.1108 213.4223 ENERGY: 256 6.5341 15.8443 3.7799 7.3189 -1.8457 -11.5078 0.0000 0.0000 45.6786 65.8024 235.7592 65.8917 66.1012 235.7592 ENERGY: 257 5.4377 14.9400 3.7415 6.9477 -1.9623 -11.4229 0.0000 0.0000 48.0656 65.7473 248.0793 65.8162 66.0894 248.0793 ENERGY: 258 7.0757 14.3625 3.6967 6.6379 -2.0481 -11.5093 0.0000 0.0000 47.6939 65.9092 246.1604 66.0300 66.0913 246.1604 ENERGY: 259 9.0033 14.1409 3.6459 6.4320 -2.0953 -11.7179 0.0000 0.0000 46.6522 66.0611 240.7841 66.2316 66.1026 240.7841 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 260 9.0241 14.1854 3.5899 6.3582 -2.1018 -12.0002 0.0000 0.0000 46.9539 66.0094 242.3412 66.1634 66.1046 242.3412 ENERGY: 261 7.9797 14.3356 3.5296 6.4258 -2.0736 -12.3237 0.0000 0.0000 47.9716 65.8450 247.5938 65.9456 66.0904 247.5938 ENERGY: 262 8.3860 14.4314 3.4663 6.6222 -2.0205 -12.6796 0.0000 0.0000 47.6061 65.8118 245.7076 65.9027 66.0751 245.7076 ENERGY: 263 10.8410 14.3735 3.4018 6.9150 -1.9491 -13.0845 0.0000 0.0000 45.4754 65.9731 234.7101 66.1182 66.0764 234.7101 ENERGY: 264 13.0723 14.1524 3.3381 7.2604 -1.8584 -13.5724 0.0000 0.0000 43.7288 66.1211 225.6955 66.3155 66.0916 225.6955 ENERGY: 265 12.9305 13.8476 3.2769 7.6136 -1.7417 -14.1801 0.0000 0.0000 44.3056 66.0523 228.6729 66.2233 66.1012 228.6729 ENERGY: 266 11.3482 13.5982 3.2195 7.9379 -1.5930 -14.9258 0.0000 0.0000 46.2565 65.8416 238.7419 65.9417 66.0933 238.7419 ENERGY: 267 11.2777 13.5480 3.1667 8.2090 -1.4106 -15.7931 0.0000 0.0000 46.7552 65.7530 241.3160 65.8225 66.0788 241.3160 ENERGY: 268 13.9063 13.7843 3.1187 8.4138 -1.1981 -16.7358 0.0000 0.0000 44.6106 65.8997 230.2468 66.0175 66.0769 230.2468 ENERGY: 269 17.0610 14.3003 3.0755 8.5477 -0.9627 -17.7015 0.0000 0.0000 41.7788 66.0992 215.6312 66.2833 66.0902 215.6312 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 270 17.8814 15.0036 3.0373 8.6125 -0.7161 -18.6532 0.0000 0.0000 40.9455 66.1110 211.3303 66.2997 66.1016 211.3303 ENERGY: 271 16.2885 15.7577 3.0045 8.6154 -0.4744 -19.5758 0.0000 0.0000 42.3299 65.9458 218.4755 66.0808 66.0966 218.4755 ENERGY: 272 14.7806 16.4328 2.9778 8.5704 -0.2528 -20.4709 0.0000 0.0000 43.8025 65.8405 226.0763 65.9421 66.0821 226.0763 ENERGY: 273 14.9416 16.9459 2.9581 8.5000 -0.0574 -21.3476 0.0000 0.0000 43.9961 65.9366 227.0753 66.0720 66.0767 227.0753 ENERGY: 274 15.3506 17.2884 2.9461 8.4327 0.1181 -22.2124 0.0000 0.0000 44.1668 66.0904 227.9565 66.2782 66.0860 227.9565 ENERGY: 275 13.6706 17.5357 2.9424 8.3991 0.2869 -23.0607 0.0000 0.0000 46.2914 66.0652 238.9218 66.2448 66.0952 238.9218 ENERGY: 276 10.1161 17.8265 2.9473 8.4267 0.4609 -23.8765 0.0000 0.0000 49.9523 65.8533 257.8168 65.9616 66.0888 257.8168 ENERGY: 277 7.6239 18.3062 2.9611 8.5366 0.6460 -24.6375 0.0000 0.0000 52.2628 65.6991 269.7420 65.7546 66.0720 269.7420 ENERGY: 278 8.3689 19.0475 2.9838 8.7413 0.8428 -25.3249 0.0000 0.0000 51.1298 65.7891 263.8941 65.8729 66.0642 263.8941 ENERGY: 279 11.1001 19.9953 3.0146 9.0425 1.0479 -25.9290 0.0000 0.0000 47.7412 66.0126 246.4048 66.1696 66.0742 246.4048 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 280 12.7403 20.9765 3.0514 9.4285 1.2547 -26.4506 0.0000 0.0000 45.1049 66.1058 232.7983 66.2935 66.0891 232.7983 ENERGY: 281 12.1582 21.7721 3.0911 9.8720 1.4525 -26.8985 0.0000 0.0000 44.5419 65.9894 229.8926 66.1386 66.0915 229.8926 ENERGY: 282 11.2438 22.2075 3.1298 10.3298 1.6295 -27.2859 0.0000 0.0000 44.6034 65.8581 230.2099 65.9640 66.0819 230.2099 ENERGY: 283 12.0211 22.2150 3.1635 10.7477 1.7780 -27.6268 0.0000 0.0000 43.6114 65.9099 225.0900 66.0337 66.0773 225.0900 ENERGY: 284 13.7421 21.8514 3.1888 11.0695 1.8971 -27.9328 0.0000 0.0000 42.2621 66.0781 218.1256 66.2584 66.0876 218.1256 ENERGY: 285 13.8664 21.2797 3.2031 11.2474 1.9944 -28.2116 0.0000 0.0000 42.7405 66.1199 220.5947 66.3140 66.1018 220.5947 ENERGY: 286 11.6260 20.7258 3.2050 11.2489 2.0832 -28.4674 0.0000 0.0000 45.5230 65.9445 234.9562 66.0797 66.1018 234.9562 ENERGY: 287 9.3937 20.4148 3.1941 11.0600 2.1795 -28.7010 0.0000 0.0000 48.2050 65.7460 248.7984 65.8143 66.0861 248.7984 ENERGY: 288 9.9182 20.5031 3.1706 10.6847 2.2991 -28.9112 0.0000 0.0000 48.0961 65.7606 248.2364 65.8328 66.0728 248.2364 ENERGY: 289 12.9292 21.0304 3.1358 10.1428 2.4538 -29.0966 0.0000 0.0000 45.3690 65.9644 234.1612 66.1040 66.0763 234.1612 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 290 15.4958 21.9150 3.0916 9.4670 2.6475 -29.2609 0.0000 0.0000 42.7496 66.1057 220.6421 66.2927 66.0891 220.6421 ENERGY: 291 15.6623 22.9901 3.0413 8.6995 2.8724 -29.4136 0.0000 0.0000 42.1782 66.0301 217.6928 66.1930 66.0923 217.6928 ENERGY: 292 14.6490 24.0599 2.9887 7.8894 3.1105 -29.5680 0.0000 0.0000 42.7428 65.8723 220.6066 65.9841 66.0811 220.6066 ENERGY: 293 14.8592 24.9479 2.9383 7.0884 3.3405 -29.7356 0.0000 0.0000 42.4262 65.8650 218.9729 65.9757 66.0709 218.9729 ENERGY: 294 16.4735 25.5277 2.8940 6.3457 3.5451 -29.9220 0.0000 0.0000 41.1590 66.0232 212.4325 66.1872 66.0766 212.4325 ENERGY: 295 17.2159 25.7496 2.8589 5.7031 3.7141 -30.1251 0.0000 0.0000 41.0056 66.1221 211.6406 66.3190 66.0919 211.6406 ENERGY: 296 15.5979 25.6619 2.8344 5.1911 3.8419 -30.3353 0.0000 0.0000 43.2085 66.0005 223.0104 66.1565 66.0971 223.0104 ENERGY: 297 13.2611 25.4073 2.8203 4.8285 3.9231 -30.5374 0.0000 0.0000 46.0817 65.7846 237.8398 65.8677 66.0854 237.8398 ENERGY: 298 13.1773 25.1778 2.8150 4.6217 3.9516 -30.7133 0.0000 0.0000 46.7026 65.7329 241.0445 65.7973 66.0714 241.0445 ENERGY: 299 15.9519 25.1469 2.8164 4.5655 3.9228 -30.8478 0.0000 0.0000 44.3475 65.9031 228.8888 66.0229 66.0721 228.8888 LDB: LOAD: AVG 0.0104748 MAX 0.0150507 MSGS: TOTAL 3 MAXC 1 MAXP 3 None Warning: 1 processors are overloaded due to high background load. LDB: LOAD: AVG 0.0104748 MAX 0.0136085 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine Info: Initial time: 4 CPUs 0.000247879 s/step 0.00286897 days/ns 74960 kB memory TIMING: 300 CPU: 0.0732546, 0.000277146/step Wall: 0.0732543, 0.000277146/step, 5.38896e-05 hours remaining, 74960 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 300 19.0332 25.4085 2.8226 4.6427 3.8345 -30.9332 0.0000 0.0000 41.2717 66.0800 213.0142 66.2584 66.0847 213.0142 ENERGY: 301 19.8653 25.9494 2.8327 4.8229 3.6865 -30.9685 0.0000 0.0000 39.8687 66.0570 205.7729 66.2285 66.0914 205.7729 ENERGY: 302 18.8811 26.6678 2.8470 5.0622 3.4791 -30.9568 0.0000 0.0000 39.9187 65.8992 206.0307 66.0194 66.0833 206.0307 ENERGY: 303 18.5241 27.4229 2.8670 5.3067 3.2140 -30.9026 0.0000 0.0000 39.4120 65.8440 203.4154 65.9468 66.0720 203.4154 ENERGY: 304 19.7591 28.0793 2.8951 5.5016 2.8969 -30.8131 0.0000 0.0000 37.6594 65.9782 194.3698 66.1263 66.0741 194.3698 ENERGY: 305 20.7776 28.5330 2.9344 5.6025 2.5375 -30.6988 0.0000 0.0000 36.4357 66.1220 188.0543 66.3180 66.0891 188.0543 ENERGY: 306 19.5875 28.7262 2.9886 5.5856 2.1461 -30.5748 0.0000 0.0000 37.6111 66.0704 194.1209 66.2491 66.0995 194.1209 ENERGY: 307 16.9744 28.6543 3.0617 5.4515 1.7299 -30.4595 0.0000 0.0000 40.4595 65.8718 208.8220 65.9839 66.0936 208.8220 ENERGY: 308 15.7977 28.3546 3.1580 5.2227 1.2927 -30.3690 0.0000 0.0000 42.3161 65.7727 218.4046 65.8509 66.0809 218.4046 ENERGY: 309 17.4233 27.8826 3.2815 4.9356 0.8368 -30.3095 0.0000 0.0000 41.8480 65.8983 215.9882 66.0171 66.0803 215.9882 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 310 19.9233 27.2935 3.4358 4.6311 0.3649 -30.2734 0.0000 0.0000 40.7128 66.0881 210.1293 66.2692 66.0946 210.1293 ENERGY: 311 20.4287 26.6324 3.6239 4.3454 -0.1192 -30.2426 0.0000 0.0000 41.4350 66.1036 213.8567 66.2902 66.1061 213.8567 ENERGY: 312 18.6099 25.9321 3.8474 4.1063 -0.6102 -30.1986 0.0000 0.0000 44.2507 65.9375 228.3895 66.0702 66.0998 228.3895 ENERGY: 313 16.7905 25.2218 4.1069 3.9327 -1.0994 -30.1324 0.0000 0.0000 46.9955 65.8157 242.5561 65.9096 66.0829 242.5561 ENERGY: 314 16.6653 24.5437 4.4015 3.8354 -1.5724 -30.0467 0.0000 0.0000 48.0656 65.8924 248.0792 66.0128 66.0757 248.0792 ENERGY: 315 17.0562 23.9627 4.7291 3.8178 -2.0136 -29.9501 0.0000 0.0000 48.4432 66.0455 250.0281 66.2169 66.0844 250.0281 ENERGY: 316 15.6868 23.5629 5.0861 3.8773 -2.4131 -29.8476 0.0000 0.0000 50.0915 66.0440 258.5354 66.2142 66.0946 258.5354 ENERGY: 317 12.5455 23.4274 5.4668 4.0075 -2.7728 -29.7364 0.0000 0.0000 52.9253 65.8632 273.1614 65.9719 66.0905 273.1614 ENERGY: 318 10.2675 23.6043 5.8636 4.1979 -3.1070 -29.6060 0.0000 0.0000 54.5063 65.7265 281.3213 65.7880 66.0762 281.3213 ENERGY: 319 10.9105 24.0727 6.2667 4.4339 -3.4369 -29.4407 0.0000 0.0000 53.0094 65.8156 273.5951 65.9052 66.0701 273.5951 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 320 13.3118 24.7351 6.6649 4.6973 -3.7840 -29.2261 0.0000 0.0000 49.6321 66.0311 256.1644 66.1916 66.0805 256.1644 ENERGY: 321 14.4995 25.4464 7.0461 4.9673 -4.1634 -28.9555 0.0000 0.0000 47.2786 66.1189 244.0169 66.3087 66.0946 244.0169 ENERGY: 322 13.3426 26.0624 7.3992 5.2232 -4.5803 -28.6332 0.0000 0.0000 47.1827 65.9966 243.5223 66.1464 66.0955 243.5223 ENERGY: 323 11.7183 26.4836 7.7144 5.4451 -5.0265 -28.2739 0.0000 0.0000 47.7900 65.8510 246.6566 65.9532 66.0841 246.6566 ENERGY: 324 11.7800 26.6762 7.9843 5.6161 -5.4804 -27.8982 0.0000 0.0000 47.2059 65.8839 243.6420 65.9976 66.0772 243.6420 ENERGY: 325 13.0387 26.6615 8.2037 5.7237 -5.9109 -27.5273 0.0000 0.0000 45.8541 66.0436 236.6652 66.2105 66.0854 236.6652 ENERGY: 326 13.1414 26.4881 8.3697 5.7616 -6.2882 -27.1763 0.0000 0.0000 45.8012 66.0977 236.3921 66.2824 66.0984 236.3921 ENERGY: 327 11.2679 26.2096 8.4819 5.7302 -6.5947 -26.8498 0.0000 0.0000 47.7030 65.9481 246.2074 66.0827 66.0981 246.2074 ENERGY: 328 9.5586 25.8711 8.5428 5.6385 -6.8321 -26.5395 0.0000 0.0000 49.5306 65.7701 255.6406 65.8451 66.0830 255.6406 ENERGY: 329 10.5695 25.5004 8.5574 5.5031 -7.0178 -26.2286 0.0000 0.0000 48.9037 65.7878 252.4049 65.8684 66.0706 252.4049 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 330 14.0212 25.0987 8.5332 5.3449 -7.1748 -25.9007 0.0000 0.0000 46.0580 65.9805 237.7175 66.1250 66.0749 237.7175 ENERGY: 331 17.0969 24.6463 8.4794 5.1857 -7.3219 -25.5471 0.0000 0.0000 43.5684 66.1078 224.8678 66.2946 66.0889 224.8678 ENERGY: 332 17.9224 24.1228 8.4056 5.0454 -7.4673 -25.1674 0.0000 0.0000 43.1599 66.0214 222.7593 66.1797 66.0938 222.7593 ENERGY: 333 17.7046 23.5293 8.3208 4.9427 -7.6072 -24.7693 0.0000 0.0000 43.7330 65.8539 225.7174 65.9567 66.0845 225.7174 ENERGY: 334 18.8074 22.8989 8.2327 4.8963 -7.7255 -24.3706 0.0000 0.0000 43.0977 65.8368 222.4385 65.9336 66.0756 222.4385 ENERGY: 335 21.4091 22.2874 8.1469 4.9231 -7.7981 -23.9997 0.0000 0.0000 41.0228 65.9916 211.7295 66.1394 66.0815 211.7295 ENERGY: 336 23.2104 21.7524 8.0674 5.0363 -7.8030 -23.6863 0.0000 0.0000 39.5270 66.1042 204.0093 66.2888 66.0963 204.0093 ENERGY: 337 22.5474 21.3371 7.9970 5.2411 -7.7333 -23.4423 0.0000 0.0000 40.0678 66.0148 206.8006 66.1693 66.1020 206.8006 ENERGY: 338 20.7033 21.0691 7.9380 5.5319 -7.6028 -23.2505 0.0000 0.0000 41.4466 65.8356 213.9164 65.9299 66.0924 213.9164 ENERGY: 339 20.2807 20.9656 7.8925 5.8916 -7.4413 -23.0745 0.0000 0.0000 41.2894 65.8039 213.1053 65.8869 66.0816 213.1053 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 340 21.7590 21.0310 7.8623 6.2932 -7.2805 -22.8790 0.0000 0.0000 39.1820 65.9680 202.2286 66.1051 66.0848 202.2286 ENERGY: 341 22.7906 21.2517 7.8483 6.7049 -7.1416 -22.6426 0.0000 0.0000 37.3111 66.1223 192.5725 66.3109 66.0989 192.5725 ENERGY: 342 21.1818 21.5957 7.8498 7.0939 -7.0287 -22.3624 0.0000 0.0000 37.7457 66.0758 194.8155 66.2496 66.1063 194.8155 ENERGY: 343 17.6731 22.0207 7.8641 7.4298 -6.9289 -22.0575 0.0000 0.0000 39.8967 65.8981 205.9172 66.0135 66.0978 205.9172 ENERGY: 344 14.9293 22.4846 7.8868 7.6874 -6.8167 -21.7702 0.0000 0.0000 41.4207 65.8219 213.7828 65.9127 66.0843 213.7828 ENERGY: 345 14.1511 22.9476 7.9124 7.8505 -6.6621 -21.5552 0.0000 0.0000 41.2905 65.9348 213.1111 66.0634 66.0824 213.1111 ENERGY: 346 13.7875 23.3660 7.9352 7.9141 -6.4426 -21.4518 0.0000 0.0000 40.9594 66.0679 211.4023 66.2409 66.0924 211.4023 ENERGY: 347 11.9677 23.6888 7.9504 7.8847 -6.1544 -21.4593 0.0000 0.0000 42.1498 66.0277 217.5460 66.1870 66.0990 217.5460 ENERGY: 348 9.3128 23.8642 7.9547 7.7773 -5.8165 -21.5421 0.0000 0.0000 44.3072 65.8577 228.6812 65.9599 66.0916 228.6812 ENERGY: 349 8.3116 23.8561 7.9459 7.6124 -5.4638 -21.6592 0.0000 0.0000 45.1802 65.7833 233.1870 65.8599 66.0795 233.1870 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 350 10.0451 23.6565 7.9227 7.4137 -5.1335 -21.7883 0.0000 0.0000 43.7970 65.9131 226.0477 66.0318 66.0797 226.0477 ENERGY: 351 12.5985 23.2883 7.8840 7.2065 -4.8525 -21.9283 0.0000 0.0000 41.8957 66.0921 216.2345 66.2697 66.0938 216.2345 ENERGY: 352 13.3081 22.7990 7.8292 7.0181 -4.6298 -22.0943 0.0000 0.0000 41.8712 66.1015 216.1080 66.2823 66.1053 216.1080 ENERGY: 353 11.9485 22.2501 7.7578 6.8760 -4.4549 -22.3126 0.0000 0.0000 43.8775 65.9423 226.4631 66.0709 66.1006 226.4631 ENERGY: 354 10.7379 21.7062 7.6701 6.8024 -4.3022 -22.6148 0.0000 0.0000 45.8293 65.8290 236.5370 65.9207 66.0872 236.5370 ENERGY: 355 11.2432 21.2277 7.5677 6.8071 -4.1387 -23.0255 0.0000 0.0000 46.2220 65.9036 238.5637 66.0200 66.0830 238.5637 ENERGY: 356 12.3315 20.8649 7.4526 6.8826 -3.9374 -23.5479 0.0000 0.0000 46.0035 66.0498 237.4360 66.2143 66.0932 237.4360 ENERGY: 357 11.8645 20.6498 7.3266 7.0047 -3.6877 -24.1584 0.0000 0.0000 47.0540 66.0535 242.8579 66.2186 66.1029 242.8579 ENERGY: 358 9.8178 20.5831 7.1906 7.1400 -3.4012 -24.8164 0.0000 0.0000 49.3795 65.8934 254.8607 66.0051 66.0968 254.8607 ENERGY: 359 8.5921 20.6228 7.0438 7.2551 -3.1055 -25.4828 0.0000 0.0000 50.8492 65.7749 262.4460 65.8476 66.0798 262.4460 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 360 10.0152 20.6869 6.8843 7.3243 -2.8324 -26.1324 0.0000 0.0000 49.9147 65.8604 257.6227 65.9624 66.0705 257.6227 ENERGY: 361 12.9452 20.6787 6.7097 7.3314 -2.6069 -26.7545 0.0000 0.0000 47.7489 66.0525 246.4443 66.2190 66.0784 246.4443 ENERGY: 362 14.6455 20.5306 6.5189 7.2683 -2.4389 -27.3471 0.0000 0.0000 46.9393 66.1167 242.2660 66.3049 66.0917 242.2660 ENERGY: 363 14.1611 20.2395 6.3126 7.1324 -2.3197 -27.9138 0.0000 0.0000 48.3725 65.9845 249.6630 66.1289 66.0932 249.6630 ENERGY: 364 13.3127 19.8709 6.0935 6.9263 -2.2223 -28.4634 0.0000 0.0000 50.3218 65.8394 259.7238 65.9358 66.0823 259.7238 ENERGY: 365 14.0647 19.5278 5.8667 6.6617 -2.1074 -29.0126 0.0000 0.0000 50.8717 65.8726 262.5618 65.9804 66.0751 262.5618 ENERGY: 366 15.7973 19.3054 5.6384 6.3629 -1.9347 -29.5821 0.0000 0.0000 50.4429 66.0301 260.3492 66.1905 66.0819 260.3492 ENERGY: 367 16.1258 19.2529 5.4161 6.0677 -1.6772 -30.1825 0.0000 0.0000 51.0840 66.0868 263.6577 66.2662 66.0931 263.6577 ENERGY: 368 14.1871 19.3580 5.2072 5.8239 -1.3323 -30.8009 0.0000 0.0000 53.5058 65.9489 276.1575 66.0822 66.0926 276.1575 ENERGY: 369 12.0115 19.5499 5.0189 5.6820 -0.9238 -31.4066 0.0000 0.0000 55.8503 65.7823 288.2582 65.8593 66.0803 288.2582 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 370 12.1138 19.7192 4.8576 5.6852 -0.4924 -31.9693 0.0000 0.0000 55.8816 65.7958 288.4196 65.8755 66.0726 288.4196 ENERGY: 371 14.4278 19.7544 4.7279 5.8608 -0.0816 -32.4685 0.0000 0.0000 53.7455 65.9663 277.3946 66.1008 66.0802 277.3946 ENERGY: 372 16.5768 19.5890 4.6321 6.2144 0.2760 -32.8940 0.0000 0.0000 51.6758 66.0702 266.7123 66.2387 66.0918 266.7123 ENERGY: 373 17.0686 19.2294 4.5699 6.7295 0.5703 -33.2462 0.0000 0.0000 51.0583 65.9798 263.5253 66.1200 66.0884 263.5253 ENERGY: 374 17.1484 18.7428 4.5379 7.3700 0.8157 -33.5399 0.0000 0.0000 50.7573 65.8323 261.9718 65.9267 66.0689 261.9718 ENERGY: 375 18.8618 18.2170 4.5308 8.0852 1.0449 -33.8037 0.0000 0.0000 48.9078 65.8437 252.4257 65.9448 66.0531 252.4257 ENERGY: 376 21.9704 17.7289 4.5419 8.8173 1.2943 -34.0698 0.0000 0.0000 45.7343 66.0174 236.0468 66.1776 66.0572 236.0468 ENERGY: 377 23.9189 17.3349 4.5653 9.5097 1.5891 -34.3552 0.0000 0.0000 43.5732 66.1359 224.8926 66.3354 66.0752 224.8926 ENERGY: 378 22.9836 17.0715 4.5960 10.1162 1.9318 -34.6496 0.0000 0.0000 43.9976 66.0472 227.0833 66.2163 66.0866 227.0833 ENERGY: 379 20.4815 16.9497 4.6316 10.6072 2.3006 -34.9219 0.0000 0.0000 45.8164 65.8651 236.4704 65.9726 66.0817 236.4704 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 380 19.1259 16.9426 4.6707 10.9717 2.6575 -35.1375 0.0000 0.0000 46.5889 65.8198 240.4574 65.9120 66.0717 240.4574 ENERGY: 381 19.6725 16.9805 4.7129 11.2145 2.9632 -35.2709 0.0000 0.0000 45.6850 65.9577 235.7921 66.0964 66.0719 235.7921 ENERGY: 382 20.2106 16.9775 4.7574 11.3493 3.1897 -35.3083 0.0000 0.0000 44.9076 66.0838 231.7799 66.2653 66.0817 231.7799 ENERGY: 383 18.9473 16.8887 4.8021 11.3908 3.3272 -35.2468 0.0000 0.0000 45.9111 66.0203 236.9589 66.1812 66.0865 236.9589 ENERGY: 384 16.7628 16.7523 4.8436 11.3507 3.3845 -35.0935 0.0000 0.0000 47.8408 65.8410 246.9186 65.9422 66.0774 246.9186 ENERGY: 385 16.1583 16.6685 4.8773 11.2396 3.3862 -34.8641 0.0000 0.0000 48.3096 65.7754 249.3384 65.8546 66.0636 249.3384 ENERGY: 386 17.9631 16.7386 4.8988 11.0736 3.3681 -34.5792 0.0000 0.0000 46.4464 65.9093 239.7221 66.0333 66.0614 239.7221 ENERGY: 387 20.1168 17.0237 4.9044 10.8785 3.3711 -34.2602 0.0000 0.0000 44.0385 66.0728 227.2940 66.2514 66.0728 227.2940 ENERGY: 388 20.1540 17.5484 4.8925 10.6872 3.4311 -33.9270 0.0000 0.0000 43.2750 66.0613 223.3533 66.2357 66.0840 223.3533 ENERGY: 389 18.1935 18.3237 4.8638 10.5289 3.5664 -33.5974 0.0000 0.0000 44.0209 65.8997 227.2032 66.0189 66.0836 227.2032 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 390 16.5949 19.3538 4.8208 10.4161 3.7698 -33.2823 0.0000 0.0000 44.1326 65.8057 227.7800 65.8916 66.0772 227.7800 ENERGY: 391 16.8100 20.6133 4.7671 10.3381 4.0105 -32.9781 0.0000 0.0000 42.3424 65.9034 218.5402 66.0200 66.0790 218.5402 ENERGY: 392 17.5855 22.0114 4.7068 10.2645 4.2448 -32.6688 0.0000 0.0000 39.9196 66.0636 206.0353 66.2327 66.0913 206.0353 ENERGY: 393 16.8180 23.3844 4.6440 10.1564 4.4319 -32.3369 0.0000 0.0000 38.9804 66.0783 201.1882 66.2523 66.1014 201.1882 ENERGY: 394 14.5174 24.5441 4.5826 9.9789 4.5466 -31.9710 0.0000 0.0000 39.7371 65.9357 205.0934 66.0622 66.0984 205.0934 ENERGY: 395 12.9128 25.3457 4.5260 9.7080 4.5852 -31.5686 0.0000 0.0000 40.3236 65.8327 208.1206 65.9246 66.0887 208.1206 ENERGY: 396 13.5646 25.7193 4.4771 9.3331 4.5637 -31.1347 0.0000 0.0000 39.3902 65.9132 203.3028 66.0309 66.0878 203.3028 ENERGY: 397 15.2898 25.6594 4.4380 8.8564 4.5104 -30.6796 0.0000 0.0000 38.0027 66.0771 196.1416 66.2485 66.1005 196.1416 ENERGY: 398 15.6309 25.2123 4.4101 8.2940 4.4528 -30.2138 0.0000 0.0000 38.3253 66.1115 197.8067 66.2942 66.1133 197.8067 ENERGY: 399 13.9606 24.4689 4.3941 7.6775 4.4029 -29.7409 0.0000 0.0000 40.8061 65.9692 210.6107 66.1050 66.1109 210.6107 LDB: LOAD: AVG 0.0100314 MAX 0.0137197 MSGS: TOTAL 3 MAXC 1 MAXP 3 None Warning: 1 processors are overloaded due to high background load. LDB: LOAD: AVG 0.0100314 MAX 0.0134294 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine Info: Benchmark time: 4 CPUs 0.000158867 s/step 0.00183874 days/ns 74960 kB memory TIMING: 400 CPU: 0.0920981, 0.000188435/step Wall: 0.0920979, 0.000188435/step, 3.14059e-05 hours remaining, 74960 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 400 12.1834 23.5524 4.3903 7.0535 4.3496 -29.2520 0.0000 0.0000 43.5526 65.8297 224.7863 65.9202 66.0960 224.7863 ENERGY: 401 12.1586 22.5902 4.3990 6.4782 4.2633 -28.7297 0.0000 0.0000 44.7034 65.8629 230.7259 65.9653 66.0853 230.7259 ENERGY: 402 13.2808 21.6779 4.4205 6.0078 4.1105 -28.1609 0.0000 0.0000 44.6703 66.0069 230.5548 66.1579 66.0882 230.5548 ENERGY: 403 13.4102 20.8506 4.4552 5.6888 3.8697 -27.5492 0.0000 0.0000 45.3298 66.0552 233.9591 66.2227 66.0953 233.9591 ENERGY: 404 11.8614 20.0866 4.5031 5.5521 3.5405 -26.9154 0.0000 0.0000 47.3061 65.9345 244.1590 66.0620 66.0925 244.1590 ENERGY: 405 10.4216 19.3476 4.5641 5.6124 3.1432 -26.2882 0.0000 0.0000 49.0020 65.8026 252.9123 65.8858 66.0808 252.9123 ENERGY: 406 11.0233 18.6135 4.6370 5.8682 2.7132 -25.6946 0.0000 0.0000 48.6768 65.8375 251.2337 65.9311 66.0747 251.2337 ENERGY: 407 13.1652 17.8846 4.7199 6.3011 2.2927 -25.1544 0.0000 0.0000 46.7897 65.9988 241.4941 66.1451 66.0822 241.4941 ENERGY: 408 14.5060 17.1744 4.8106 6.8737 1.9197 -24.6800 0.0000 0.0000 45.4759 66.0803 234.7128 66.2535 66.0937 234.7128 ENERGY: 409 13.8636 16.5161 4.9064 7.5289 1.6170 -24.2752 0.0000 0.0000 45.8242 65.9809 236.5104 66.1216 66.0938 236.5104 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 410 12.6859 15.9672 5.0054 8.1931 1.3849 -23.9372 0.0000 0.0000 46.5372 65.8365 240.1905 65.9297 66.0816 240.1905 ENERGY: 411 13.0815 15.6032 5.1063 8.7862 1.2034 -23.6579 0.0000 0.0000 45.7165 65.8392 235.9545 65.9334 66.0720 235.9545 ENERGY: 412 15.0323 15.4967 5.2086 9.2352 1.0422 -23.4273 0.0000 0.0000 43.3971 65.9848 223.9835 66.1271 66.0765 223.9835 ENERGY: 413 16.4612 15.6808 5.3125 9.4868 0.8741 -23.2358 0.0000 0.0000 41.5031 66.0827 214.2083 66.2574 66.0885 214.2083 ENERGY: 414 16.0154 16.1110 5.4182 9.5127 0.6856 -23.0746 0.0000 0.0000 41.3431 66.0114 213.3823 66.1626 66.0927 213.3823 ENERGY: 415 14.8339 16.6619 5.5261 9.3075 0.4810 -22.9369 0.0000 0.0000 42.0048 65.8783 216.7979 65.9854 66.0853 216.7979 ENERGY: 416 14.9662 17.1676 5.6362 8.8844 0.2807 -22.8227 0.0000 0.0000 41.7605 65.8730 215.5369 65.9783 66.0783 215.5369 ENERGY: 417 16.5721 17.4813 5.7492 8.2733 0.1153 -22.7405 0.0000 0.0000 40.5618 66.0125 209.3502 66.1644 66.0836 209.3502 ENERGY: 418 17.6225 17.5306 5.8661 7.5206 0.0153 -22.7009 0.0000 0.0000 40.2618 66.1161 207.8019 66.3025 66.0973 207.8019 ENERGY: 419 16.4980 17.3557 5.9894 6.6880 -0.0017 -22.7069 0.0000 0.0000 42.2187 66.0412 217.9018 66.2027 66.1038 217.9018 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 420 14.0795 17.1031 6.1224 5.8469 0.0585 -22.7485 0.0000 0.0000 45.4092 65.8710 234.3688 65.9758 66.0957 234.3688 ENERGY: 421 12.6112 16.9639 6.2689 5.0694 0.1659 -22.8063 0.0000 0.0000 47.5344 65.8075 245.3372 65.8909 66.0834 245.3372 ENERGY: 422 12.8509 17.0922 6.4325 4.4175 0.2763 -22.8585 0.0000 0.0000 47.6992 65.9101 246.1882 66.0272 66.0812 246.1882 ENERGY: 423 13.2541 17.5466 6.6151 3.9361 0.3477 -22.8897 0.0000 0.0000 47.2138 66.0238 243.6828 66.1785 66.0883 243.6828 ENERGY: 424 12.2285 18.2750 6.8174 3.6503 0.3554 -22.8959 0.0000 0.0000 47.5590 65.9896 245.4644 66.1330 66.0907 245.4644 ENERGY: 425 10.4066 19.1427 7.0378 3.5670 0.2989 -22.8893 0.0000 0.0000 48.2934 65.8571 249.2548 65.9568 66.0811 249.2548 ENERGY: 426 9.8763 19.9849 7.2738 3.6759 0.2016 -22.8984 0.0000 0.0000 47.7020 65.8162 246.2026 65.9027 66.0688 246.2026 ENERGY: 427 11.3823 20.6544 7.5219 3.9485 0.1037 -22.9605 0.0000 0.0000 45.2900 65.9403 233.7535 66.0684 66.0681 233.7535 ENERGY: 428 13.2315 21.0520 7.7783 4.3386 0.0494 -23.1071 0.0000 0.0000 42.7417 66.0845 220.6011 66.2608 66.0798 220.6011 ENERGY: 429 13.3774 21.1547 8.0388 4.7853 0.0719 -23.3510 0.0000 0.0000 41.9952 66.0723 216.7483 66.2445 66.0902 216.7483 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 430 11.9723 21.0378 8.2985 5.2209 0.1800 -23.6851 0.0000 0.0000 42.9005 65.9249 221.4204 66.0476 66.0886 221.4204 ENERGY: 431 11.0843 20.8568 8.5522 5.5820 0.3531 -24.0887 0.0000 0.0000 43.4921 65.8318 224.4741 65.9228 66.0801 224.4741 ENERGY: 432 11.9935 20.7772 8.7939 5.8199 0.5483 -24.5352 0.0000 0.0000 42.5080 65.9056 219.3950 66.0205 66.0783 219.3950 ENERGY: 433 13.6076 20.8941 9.0175 5.9066 0.7158 -25.0001 0.0000 0.0000 40.8995 66.0410 211.0927 66.2005 66.0874 211.0927 ENERGY: 434 14.0183 21.1885 9.2168 5.8335 0.8174 -25.4671 0.0000 0.0000 40.4518 66.0594 208.7823 66.2247 66.0969 208.7823 ENERGY: 435 13.0884 21.5379 9.3864 5.6059 0.8375 -25.9338 0.0000 0.0000 41.4232 65.9454 213.7961 66.0724 66.0961 213.7961 ENERGY: 436 12.6317 21.7662 9.5216 5.2393 0.7872 -26.4156 0.0000 0.0000 42.3333 65.8637 218.4932 65.9634 66.0883 218.4932 ENERGY: 437 13.9603 21.7089 9.6198 4.7613 0.6979 -26.9415 0.0000 0.0000 42.1294 65.9361 217.4406 66.0599 66.0863 217.4406 ENERGY: 438 16.0537 21.2673 9.6805 4.2145 0.6091 -27.5372 0.0000 0.0000 41.7875 66.0754 215.6762 66.2461 66.0952 215.6762 ENERGY: 439 16.7841 20.4461 9.7054 3.6577 0.5524 -28.2029 0.0000 0.0000 43.1539 66.0968 222.7284 66.2750 66.1053 222.7284 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 440 15.6071 19.3730 9.6979 3.1614 0.5393 -28.9080 0.0000 0.0000 46.4873 65.9579 239.9332 66.0897 66.1048 239.9332 ENERGY: 441 14.2245 18.2856 9.6622 2.7981 0.5586 -29.6062 0.0000 0.0000 49.8917 65.8145 257.5041 65.8973 66.0952 257.5041 ENERGY: 442 14.4039 17.4737 9.6027 2.6293 0.5841 -30.2536 0.0000 0.0000 51.3799 65.8201 265.1851 65.9028 66.0885 265.1851 ENERGY: 443 15.8270 17.1885 9.5227 2.6932 0.5896 -30.8190 0.0000 0.0000 50.9328 65.9346 262.8772 66.0540 66.0907 262.8772 ENERGY: 444 16.7300 17.5576 9.4248 2.9958 0.5630 -31.2909 0.0000 0.0000 50.0094 65.9896 258.1117 66.1273 66.0931 258.1117 ENERGY: 445 16.3843 18.5367 9.3106 3.5084 0.5167 -31.6873 0.0000 0.0000 49.3487 65.9181 254.7015 66.0336 66.0845 254.7015 ENERGY: 446 16.0723 19.9100 9.1815 4.1701 0.4866 -32.0621 0.0000 0.0000 48.0832 65.8415 248.1698 65.9340 66.0682 248.1698 ENERGY: 447 17.2832 21.3394 9.0383 4.8971 0.5196 -32.4894 0.0000 0.0000 45.3107 65.8990 233.8603 66.0126 66.0591 233.8603 ENERGY: 448 19.5901 22.4528 8.8827 5.5968 0.6542 -33.0185 0.0000 0.0000 41.8939 66.0520 216.2254 66.2177 66.0662 216.2254 ENERGY: 449 21.0748 22.9522 8.7171 6.1867 0.9051 -33.6377 0.0000 0.0000 39.9285 66.1267 206.0814 66.3173 66.0819 206.0814 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 450 20.7656 22.7174 8.5451 6.6098 1.2597 -34.2875 0.0000 0.0000 40.4250 66.0351 208.6439 66.1943 66.0910 208.6439 ENERGY: 451 19.8938 21.8583 8.3719 6.8423 1.6866 -34.9049 0.0000 0.0000 42.1395 65.8875 217.4929 65.9965 66.0880 217.4929 ENERGY: 452 20.3247 20.6843 8.2034 6.8915 2.1490 -35.4513 0.0000 0.0000 43.0507 65.8524 222.1958 65.9487 66.0819 222.1958 ENERGY: 453 22.1963 19.5993 8.0455 6.7850 2.6161 -35.9140 0.0000 0.0000 42.6171 65.9453 219.9580 66.0721 66.0826 219.9580 ENERGY: 454 23.8058 18.9692 7.9040 6.5588 3.0692 -36.2995 0.0000 0.0000 42.0126 66.0202 216.8380 66.1722 66.0880 216.8380 ENERGY: 455 23.8349 19.0157 7.7840 6.2496 3.5039 -36.6303 0.0000 0.0000 42.2120 65.9699 217.8674 66.1055 66.0877 217.8674 ENERGY: 456 22.9635 19.7643 7.6894 5.8930 3.9253 -36.9393 0.0000 0.0000 42.5726 65.8688 219.7282 65.9713 66.0789 219.7282 ENERGY: 457 22.7733 21.0563 7.6229 5.5251 4.3412 -37.2556 0.0000 0.0000 41.8081 65.8713 215.7825 65.9750 66.0714 215.7825 ENERGY: 458 23.4414 22.6077 7.5858 5.1834 4.7552 -37.5854 0.0000 0.0000 40.0125 66.0007 206.5151 66.1476 66.0758 206.5151 ENERGY: 459 23.3260 24.0988 7.5773 4.9031 5.1653 -37.9095 0.0000 0.0000 38.9482 66.1092 201.0220 66.2922 66.0898 201.0220 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 460 21.0573 25.2669 7.5948 4.7107 5.5648 -38.2005 0.0000 0.0000 40.0691 66.0630 206.8068 66.2302 66.0996 206.8068 ENERGY: 461 17.4451 25.9751 7.6342 4.6180 5.9440 -38.4423 0.0000 0.0000 42.7396 65.9136 220.5904 66.0307 66.0963 220.5904 ENERGY: 462 14.7115 26.2315 7.6904 4.6206 6.2883 -38.6343 0.0000 0.0000 44.9246 65.8326 231.8677 65.9223 66.0863 231.8677 ENERGY: 463 14.0018 26.1621 7.7582 4.7003 6.5778 -38.7844 0.0000 0.0000 45.4777 65.8937 234.7223 66.0037 66.0813 234.7223 ENERGY: 464 14.3281 25.9631 7.8326 4.8320 6.7906 -38.9026 0.0000 0.0000 45.1427 65.9865 232.9932 66.1278 66.0833 232.9932 ENERGY: 465 14.2033 25.8436 7.9089 4.9892 6.9107 -38.9990 0.0000 0.0000 45.1150 65.9716 232.8505 66.1089 66.0823 232.8505 ENERGY: 466 13.7095 25.9627 7.9832 5.1486 6.9391 -39.0851 0.0000 0.0000 45.2122 65.8703 233.3519 65.9751 66.0720 233.3519 ENERGY: 467 14.2362 26.3807 8.0522 5.2906 6.8985 -39.1728 0.0000 0.0000 44.1500 65.8354 227.8695 65.9296 66.0599 227.8695 ENERGY: 468 16.2877 27.0413 8.1126 5.3986 6.8284 -39.2685 0.0000 0.0000 41.5423 65.9424 214.4106 66.0729 66.0592 214.4106 ENERGY: 469 18.3856 27.7930 8.1618 5.4594 6.7728 -39.3683 0.0000 0.0000 38.8761 66.0804 200.6497 66.2567 66.0722 200.6497 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 470 18.6579 28.4445 8.1980 5.4663 6.7648 -39.4624 0.0000 0.0000 38.0193 66.0885 196.2276 66.2667 66.0864 196.2276 ENERGY: 471 17.1267 28.8362 8.2202 5.4220 6.8163 -39.5420 0.0000 0.0000 39.0829 65.9624 201.7172 66.0977 66.0895 201.7172 ENERGY: 472 15.7206 28.8896 8.2284 5.3396 6.9150 -39.6033 0.0000 0.0000 40.3705 65.8604 208.3625 65.9612 66.0832 208.3625 ENERGY: 473 15.9569 28.6047 8.2230 5.2392 7.0309 -39.6453 0.0000 0.0000 40.4916 65.9009 208.9879 66.0151 66.0792 208.9879 ENERGY: 474 17.2312 28.0298 8.2037 5.1412 7.1295 -39.6677 0.0000 0.0000 39.9466 66.0143 206.1750 66.1665 66.0838 206.1750 ENERGY: 475 17.8420 27.2392 8.1690 5.0605 7.1837 -39.6706 0.0000 0.0000 40.2172 66.0409 207.5712 66.2026 66.0893 207.5712 ENERGY: 476 17.3173 26.3196 8.1162 5.0040 7.1820 -39.6550 0.0000 0.0000 41.6604 65.9444 215.0200 66.0750 66.0857 215.0200 ENERGY: 47