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 lome.ks.uiuc.edu yingyin Info: Running on 1 processors. Info: 7604 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is equil.conf TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ../common/ubi_equil.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 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: VELOCITY FILE ../common/ubi_equil.restart.vel 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: XST FILENAME equil.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME equil Info: RESTART FILENAME equil.restart Info: RESTART FREQUENCY 100 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 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 50 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 1192661037 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubiquitin.pdb Info: STRUCTURE FILE ../common/ubiquitin.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../common/par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ../common/ubi_equil.restart.coor Info: SUMMARY OF PARAMETERS: Info: 180 BONDS Info: 447 ANGLES Info: 566 DIHEDRAL Info: 46 IMPROPER Info: 6 CROSSTERM Info: 119 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 1231 ATOMS Info: 1237 BONDS Info: 2257 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 3690 DEGREES OF FREEDOM Info: 602 HYDROGEN GROUPS Info: TOTAL MASS = 8564.87 amu Info: TOTAL CHARGE = 1.0021e-06 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 2 BY 2 BY 2 Info: REMOVING COM VELOCITY 1.3427e-15 -6.46957e-16 1.09651e-15 Info: LARGEST PATCH (1) HAS 190 ATOMS Info: CREATING 81 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 81 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: 1.13046e-16 AT 11.9974 Info: Entering startup phase 8 with 7604 kB of memory in use. Info: Finished startup with 7604 kB of memory in use. TCL: Running for 500 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 0 409.8321 749.0760 399.0294 46.3752 -2696.7455 -214.7229 0.0000 0.0000 1133.8018 -173.3539 309.2439 -165.6665 -165.6665 309.2439 OPENING EXTENDED SYSTEM TRAJECTORY FILE ENERGY: 1 409.8233 752.9147 399.1859 45.9762 -2696.3691 -216.8141 0.0000 0.0000 1131.6326 -173.6506 308.6523 -166.0577 -165.7034 308.6523 ENERGY: 2 432.9540 758.6093 398.9141 45.4489 -2697.0972 -218.9293 0.0000 0.0000 1108.0083 -172.0919 302.2087 -163.9754 -165.6065 302.2087 ENERGY: 3 456.7742 764.1356 398.2521 44.8882 -2697.7356 -220.9226 0.0000 0.0000 1084.1195 -170.4887 295.6931 -161.8361 -165.3759 295.6931 ENERGY: 4 458.5345 767.4215 397.2929 44.3860 -2697.3485 -222.7688 0.0000 0.0000 1081.8215 -170.6607 295.0663 -162.0579 -165.1898 295.0663 ENERGY: 5 441.0086 767.6038 396.1372 44.0135 -2695.6837 -224.5187 0.0000 0.0000 1099.1784 -172.2608 299.8004 -164.1714 -165.1821 299.8004 ENERGY: 6 427.3917 765.0837 394.8579 43.7954 -2693.1785 -226.1759 0.0000 0.0000 1114.8733 -173.3525 304.0812 -165.5999 -165.2842 304.0812 ENERGY: 7 433.4321 760.7256 393.4831 43.6964 -2690.6167 -227.6487 0.0000 0.0000 1114.1307 -172.7974 303.8786 -164.8395 -165.3137 303.8786 ENERGY: 8 451.0384 755.1453 391.9789 43.6371 -2688.7045 -228.8339 0.0000 0.0000 1104.2996 -171.4391 301.1972 -163.0240 -165.1829 301.1972 ENERGY: 9 460.1258 748.8280 390.2573 43.5321 -2687.7339 -229.6889 0.0000 0.0000 1103.7776 -170.9020 301.0548 -162.3162 -164.9802 301.0548 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 10 451.5216 742.8782 388.2395 43.3312 -2687.3913 -230.2077 0.0000 0.0000 1119.8644 -171.7639 305.4425 -163.4738 -164.8627 305.4425 ENERGY: 11 435.2737 739.2152 385.9139 43.0406 -2686.8182 -230.2880 0.0000 0.0000 1140.5414 -173.1214 311.0821 -165.2806 -164.8979 311.0821 ENERGY: 12 428.6912 739.4473 383.3662 42.7134 -2685.0086 -229.7296 0.0000 0.0000 1146.8834 -173.6366 312.8119 -165.9529 -165.0048 312.8119 ENERGY: 13 438.5912 743.3892 380.7757 42.4146 -2681.3450 -228.5007 0.0000 0.0000 1131.8812 -172.7937 308.7201 -164.8123 -165.0400 308.7201 ENERGY: 14 454.3657 748.8805 378.3684 42.1881 -2675.9180 -226.9210 0.0000 0.0000 1107.7101 -171.3262 302.1274 -162.8426 -164.9391 302.1274 ENERGY: 15 457.5372 753.2187 376.3655 42.0474 -2669.3971 -225.5195 0.0000 0.0000 1095.1213 -170.6265 298.6938 -161.8984 -164.7810 298.6938 ENERGY: 16 440.1322 754.9136 374.9443 41.9902 -2662.5959 -224.6607 0.0000 0.0000 1103.8028 -171.4734 301.0617 -163.0136 -164.7097 301.0617 ENERGY: 17 414.8905 754.2773 374.2115 42.0173 -2656.1104 -224.3608 0.0000 0.0000 1122.0103 -173.0643 306.0278 -165.1220 -164.7715 306.0278 ENERGY: 18 404.2330 752.4555 374.1983 42.1440 -2650.2357 -224.5425 0.0000 0.0000 1128.1143 -173.6330 307.6927 -165.8743 -164.8571 307.6927 ENERGY: 19 416.0351 749.9207 374.8612 42.3971 -2645.0660 -225.2773 0.0000 0.0000 1114.7272 -172.4020 304.0413 -164.2356 -164.8111 304.0413 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20 432.9528 746.1108 376.0726 42.7990 -2640.6248 -226.7170 0.0000 0.0000 1098.6623 -170.7443 299.6596 -162.0336 -164.6142 299.6596 ENERGY: 21 431.4135 740.7641 377.6309 43.3488 -2636.9953 -228.8344 0.0000 0.0000 1101.8861 -170.7862 300.5389 -162.0983 -164.4321 300.5389 ENERGY: 22 411.0427 735.3425 379.2926 44.0104 -2634.4095 -231.1765 0.0000 0.0000 1123.1672 -172.7304 306.3433 -164.6953 -164.4353 306.3433 ENERGY: 23 397.5778 732.6143 380.8281 44.7148 -2633.1469 -232.9630 0.0000 0.0000 1136.0552 -174.3197 309.8585 -166.8131 -164.5873 309.8585 ENERGY: 24 411.8949 734.5808 382.0985 45.3715 -2633.2530 -233.6170 0.0000 0.0000 1119.4018 -173.5226 305.3163 -165.7437 -164.6781 305.3163 ENERGY: 25 442.3777 740.7823 383.0746 45.8786 -2634.3699 -233.2198 0.0000 0.0000 1084.3060 -171.1703 295.7440 -162.5958 -164.5804 295.7440 ENERGY: 26 456.9564 748.6008 383.7734 46.1369 -2635.8883 -232.3803 0.0000 0.0000 1062.7948 -170.0063 289.8768 -161.0287 -164.4008 289.8768 ENERGY: 27 441.2086 755.1912 384.2119 46.0726 -2637.2814 -231.7618 0.0000 0.0000 1071.0884 -171.2704 292.1389 -162.7038 -164.3240 292.1389 ENERGY: 28 415.0166 759.1739 384.3902 45.6584 -2638.3327 -231.8242 0.0000 0.0000 1092.6561 -173.2618 298.0214 -165.3591 -164.3885 298.0214 ENERGY: 29 407.7587 760.6608 384.2960 44.9235 -2639.1365 -232.7310 0.0000 0.0000 1100.6479 -173.5806 300.2012 -165.7917 -164.4549 300.2012 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 30 424.1013 760.0063 383.9323 43.9534 -2640.0016 -234.2711 0.0000 0.0000 1090.2419 -172.0375 297.3630 -163.7413 -164.3906 297.3630 ENERGY: 31 441.8087 756.9016 383.3342 42.8819 -2641.3872 -235.9966 0.0000 0.0000 1081.8070 -170.6505 295.0624 -161.8913 -164.2361 295.0624 ENERGY: 32 440.6991 750.8776 382.5847 41.8777 -2643.7572 -237.4983 0.0000 0.0000 1094.1816 -171.0348 298.4375 -162.3944 -164.1471 298.4375 ENERGY: 33 425.0728 742.5695 381.8276 41.1182 -2647.2642 -238.5034 0.0000 0.0000 1122.5678 -172.6117 306.1798 -164.4854 -164.2010 306.1798 ENERGY: 34 415.1390 734.1184 381.2525 40.7563 -2651.4925 -238.9390 0.0000 0.0000 1145.5355 -173.6299 312.4443 -165.8360 -164.3226 312.4443 ENERGY: 35 422.7044 728.0389 381.0271 40.8906 -2655.4665 -238.9935 0.0000 0.0000 1148.5244 -173.2746 313.2595 -165.3562 -164.4044 313.2595 ENERGY: 36 440.2880 725.6610 381.2235 41.5398 -2657.9459 -238.8884 0.0000 0.0000 1135.9443 -172.1778 309.8283 -163.8863 -164.3931 309.8283 ENERGY: 37 450.9680 726.7274 381.7947 42.6331 -2657.9603 -238.7934 0.0000 0.0000 1123.2045 -171.4260 306.3535 -162.8820 -164.3038 306.3535 ENERGY: 38 444.4497 730.3297 382.6149 44.0290 -2655.3237 -238.8757 0.0000 0.0000 1121.1650 -171.6110 305.7972 -163.1380 -164.2049 305.7972 ENERGY: 39 425.1603 735.9466 383.5365 45.5556 -2650.7905 -239.1414 0.0000 0.0000 1127.2253 -172.5076 307.4502 -164.3539 -164.1567 307.4502 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 40 408.4934 743.4822 384.4144 47.0502 -2645.8118 -239.4349 0.0000 0.0000 1128.5443 -173.2622 307.8099 -165.3848 -164.1638 307.8099 ENERGY: 41 408.3158 752.3192 385.1052 48.3784 -2642.0168 -239.6676 0.0000 0.0000 1114.5659 -173.0000 303.9973 -165.0533 -164.1685 303.9973 ENERGY: 42 424.0974 760.5267 385.4676 49.4368 -2640.5947 -239.9498 0.0000 0.0000 1089.2954 -171.7206 297.1048 -163.3486 -164.1137 297.1048 ENERGY: 43 439.8178 765.5388 385.3737 50.1523 -2641.7883 -240.4402 0.0000 0.0000 1070.7342 -170.6118 292.0423 -161.8521 -164.0234 292.0423 ENERGY: 44 439.4169 766.0649 384.7332 50.4912 -2644.7212 -241.0978 0.0000 0.0000 1074.1543 -170.9586 292.9751 -162.2869 -163.9925 292.9751 ENERGY: 45 424.9301 763.2158 383.5302 50.4710 -2647.6949 -241.7460 0.0000 0.0000 1094.7293 -172.5645 298.5869 -164.4085 -164.0738 298.5869 ENERGY: 46 415.5358 759.4232 381.8496 50.1642 -2648.9442 -242.3345 0.0000 0.0000 1110.6104 -173.6956 302.9185 -165.9165 -164.1891 302.9185 ENERGY: 47 425.0493 756.2434 379.8609 49.6862 -2647.5314 -242.8744 0.0000 0.0000 1106.5916 -172.9743 301.8224 -164.9748 -164.1820 301.8224 ENERGY: 48 443.1681 753.3403 377.7751 49.1731 -2643.8031 -243.2309 0.0000 0.0000 1092.4214 -171.1560 297.9574 -162.5833 -163.9896 297.9574 ENERGY: 49 445.6096 749.5409 375.8111 48.7557 -2639.1239 -243.2211 0.0000 0.0000 1092.1656 -170.4621 297.8877 -161.6922 -163.7501 297.8877 Info: Initial time: 1 CPUs 0.0193649 s/step 0.224131 days/ns 8004 kB memory TIMING: 50 CPU: 0.927859, 0.0180372/step Wall: 1.26443, 0.0229576/step, 0.00286969 hours remaining, 8004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 50 424.2979 744.6870 374.1769 48.5383 -2635.1588 -242.8226 0.0000 0.0000 1114.3606 -171.9208 303.9413 -163.6616 -163.6756 303.9413 ENERGY: 51 400.8721 740.1984 373.0384 48.5836 -2633.1975 -242.1541 0.0000 0.0000 1138.7448 -173.9143 310.5921 -166.3278 -163.8183 310.5921 ENERGY: 52 403.6159 737.6059 372.4779 48.9022 -2633.7522 -241.3311 0.0000 0.0000 1138.5180 -173.9633 310.5303 -166.3863 -163.9981 310.5303 ENERGY: 53 433.0020 736.6593 372.4788 49.4467 -2636.4361 -240.4876 0.0000 0.0000 1113.5207 -171.8161 303.7123 -163.5061 -164.0162 303.7123 ENERGY: 54 458.4461 735.3199 372.9485 50.1152 -2640.0590 -239.8514 0.0000 0.0000 1093.1274 -169.9533 298.1500 -160.9971 -163.8984 298.1500 ENERGY: 55 452.9963 731.7913 373.7522 50.7679 -2642.9901 -239.6406 0.0000 0.0000 1102.6736 -170.6494 300.7537 -161.8956 -163.8563 300.7537 ENERGY: 56 425.3920 726.2665 374.7447 51.2558 -2643.8472 -239.9044 0.0000 0.0000 1132.9464 -173.1460 309.0106 -165.1994 -164.0109 309.0106 ENERGY: 57 410.0621 720.4982 375.8039 51.4514 -2642.2776 -240.5006 0.0000 0.0000 1150.4758 -174.4867 313.7917 -166.9763 -164.2263 313.7917 ENERGY: 58 426.0827 715.9457 376.8661 51.2749 -2639.2598 -241.2685 0.0000 0.0000 1137.2891 -173.0698 310.1951 -165.0939 -164.2614 310.1951 ENERGY: 59 454.4599 712.7431 377.9406 50.7107 -2636.6147 -242.2430 0.0000 0.0000 1112.3912 -170.6121 303.4042 -161.8362 -164.0556 303.4042 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 60 461.5380 710.5403 379.0916 49.8080 -2636.0834 -243.6224 0.0000 0.0000 1108.6212 -170.1066 302.3759 -161.1860 -163.8093 302.3759 ENERGY: 61 440.3423 709.9995 380.3943 48.6634 -2638.6078 -245.4229 0.0000 0.0000 1132.4339 -172.1973 308.8708 -163.9930 -163.7663 308.8708 ENERGY: 62 419.3441 712.8857 381.8881 47.3983 -2644.0540 -247.2509 0.0000 0.0000 1155.4347 -174.3539 315.1443 -166.8767 -163.9373 315.1443 ENERGY: 63 427.3418 720.3048 383.5415 46.1414 -2651.2336 -248.5861 0.0000 0.0000 1148.5678 -173.9224 313.2713 -166.2974 -164.0964 313.2713 ENERGY: 64 457.0591 730.9462 385.2505 45.0174 -2658.1976 -249.2533 0.0000 0.0000 1117.8060 -171.3717 304.8811 -162.8834 -164.0570 304.8811 ENERGY: 65 472.4968 741.4128 386.8836 44.1364 -2662.9629 -249.4689 0.0000 0.0000 1097.7642 -169.7380 299.4147 -160.6875 -163.8962 299.4147 ENERGY: 66 451.6670 748.5831 388.3397 43.5826 -2664.5132 -249.4068 0.0000 0.0000 1110.8269 -170.9207 302.9775 -162.2491 -163.8364 302.9775 ENERGY: 67 412.7279 751.7867 389.5734 43.4076 -2663.3869 -248.9129 0.0000 0.0000 1141.3643 -173.4397 311.3066 -165.6036 -163.9584 311.3066 ENERGY: 68 392.5907 752.6217 390.5849 43.6320 -2661.2953 -247.7490 0.0000 0.0000 1155.2538 -174.3612 315.0949 -166.8407 -164.1147 315.0949 ENERGY: 69 405.3808 752.7690 391.3937 44.2470 -2660.0854 -245.9590 0.0000 0.0000 1139.4329 -172.8210 310.7798 -164.7996 -164.1223 310.7798 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 70 430.0668 752.4160 392.0200 45.2088 -2660.8338 -243.8811 0.0000 0.0000 1114.1723 -170.8311 303.8900 -162.1519 -163.9838 303.8900 ENERGY: 71 438.3868 750.8948 392.4618 46.4235 -2663.4825 -241.8197 0.0000 0.0000 1106.4427 -170.6925 301.7817 -161.9592 -163.8795 301.7817 ENERGY: 72 426.9079 748.3203 392.6999 47.7378 -2666.9850 -239.7233 0.0000 0.0000 1118.6876 -172.3548 305.1215 -164.1580 -163.9465 305.1215 ENERGY: 73 416.7142 746.0392 392.7118 48.9477 -2669.7828 -237.2372 0.0000 0.0000 1128.8658 -173.7414 307.8976 -165.9894 -164.1229 307.8976 ENERGY: 74 425.3996 745.3066 392.4966 49.8353 -2670.4513 -234.1271 0.0000 0.0000 1118.2596 -173.2807 305.0048 -165.3656 -164.2276 305.0048 ENERGY: 75 446.2917 745.7009 392.0876 50.2278 -2668.3146 -230.6545 0.0000 0.0000 1093.0991 -171.5621 298.1423 -163.0714 -164.1630 298.1423 ENERGY: 76 456.9745 745.2024 391.5417 50.0485 -2663.7951 -227.4351 0.0000 0.0000 1076.9990 -170.4641 293.7510 -161.6076 -164.0026 293.7510 ENERGY: 77 444.4693 742.1142 390.9132 49.3365 -2658.3184 -224.8853 0.0000 0.0000 1085.3059 -171.0646 296.0167 -162.4138 -163.8881 296.0167 ENERGY: 78 418.9892 736.7873 390.2330 48.2307 -2653.7629 -222.9608 0.0000 0.0000 1109.8192 -172.6642 302.7027 -164.5616 -163.8875 302.7027 ENERGY: 79 403.7942 731.1606 389.5048 46.9308 -2651.6491 -221.4989 0.0000 0.0000 1128.1052 -173.6524 307.6902 -165.9033 -163.9462 307.6902 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 80 412.9413 726.7004 388.7174 45.6504 -2652.4555 -220.6154 0.0000 0.0000 1125.9420 -173.1193 307.1002 -165.2156 -163.9604 307.1002 ENERGY: 81 438.2869 723.2484 387.8790 44.5751 -2655.4318 -220.5300 0.0000 0.0000 1110.2816 -171.6907 302.8288 -163.3212 -163.8909 302.8288 ENERGY: 82 457.6165 720.0087 387.0354 43.8346 -2659.0160 -221.0625 0.0000 0.0000 1100.6869 -170.8964 300.2118 -162.2552 -163.8082 300.2118 ENERGY: 83 456.3578 717.3233 386.2411 43.4936 -2661.6107 -221.5305 0.0000 0.0000 1108.0985 -171.6268 302.2333 -163.2116 -163.8203 302.2333 ENERGY: 84 441.5580 717.0946 385.5207 43.5645 -2662.3635 -221.1318 0.0000 0.0000 1122.6549 -173.1027 306.2036 -165.1652 -163.9444 306.2036 ENERGY: 85 432.8747 721.1467 384.8659 44.0352 -2661.5606 -219.4879 0.0000 0.0000 1124.5390 -173.5870 306.7175 -165.8108 -164.0614 306.7175 ENERGY: 86 439.2787 729.0750 384.2580 44.8954 -2660.4211 -216.9581 0.0000 0.0000 1107.5052 -172.3668 302.0715 -164.1965 -164.0343 302.0715 ENERGY: 87 448.0069 737.9585 383.6844 46.1404 -2660.4523 -214.3015 0.0000 0.0000 1088.2231 -170.7405 296.8123 -162.0448 -163.8632 296.8123 ENERGY: 88 440.2566 744.4205 383.1424 47.7461 -2662.7313 -211.9988 0.0000 0.0000 1088.5593 -170.6054 296.9040 -161.8821 -163.6902 296.9040 ENERGY: 89 416.0353 746.9935 382.6406 49.6279 -2667.3971 -210.0832 0.0000 0.0000 1109.9885 -172.1945 302.7488 -164.0214 -163.6535 302.7488 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 90 397.3044 746.6018 382.1982 51.6193 -2673.5144 -208.5156 0.0000 0.0000 1130.5934 -173.7129 308.3688 -166.0665 -163.7462 308.3688 ENERGY: 91 403.5615 745.0828 381.8319 53.4885 -2679.3941 -207.4606 0.0000 0.0000 1129.4707 -173.4192 308.0626 -165.6877 -163.8315 308.0626 ENERGY: 92 428.3730 743.5308 381.5529 54.9892 -2683.3445 -207.1561 0.0000 0.0000 1110.3520 -171.7027 302.8480 -163.3972 -163.8093 302.8480 ENERGY: 93 445.6933 742.0131 381.3791 55.9188 -2684.5043 -207.5731 0.0000 0.0000 1096.4724 -170.6008 299.0623 -161.9150 -163.7276 299.0623 ENERGY: 94 439.0953 740.5083 381.3530 56.1580 -2683.2332 -208.2853 0.0000 0.0000 1103.0530 -171.3508 300.8572 -162.9040 -163.7071 300.8572 ENERGY: 95 419.4141 739.6627 381.5351 55.6837 -2680.8322 -208.7230 0.0000 0.0000 1120.2833 -172.9764 305.5567 -165.0743 -163.7844 305.5567 ENERGY: 96 410.8562 740.3333 381.9695 54.5559 -2678.8913 -208.5330 0.0000 0.0000 1126.1744 -173.5350 307.1635 -165.8351 -163.8678 307.1635 ENERGY: 97 423.0732 742.4764 382.6444 52.8921 -2678.6813 -207.6855 0.0000 0.0000 1112.8746 -172.4061 303.5360 -164.3457 -163.8533 303.5360 ENERGY: 98 441.4856 744.8780 383.4666 50.8414 -2680.7454 -206.3166 0.0000 0.0000 1095.4706 -170.9198 298.7891 -162.3675 -163.7504 298.7891 ENERGY: 99 445.2483 746.2440 384.2668 48.5630 -2684.6947 -204.5955 0.0000 0.0000 1094.2140 -170.7542 298.4463 -162.1389 -163.6716 298.4463 Info: Initial time: 1 CPUs 0.0182909 s/step 0.2117 days/ns 8156 kB memory TIMING: 100 CPU: 1.83872, 0.0182172/step Wall: 2.34417, 0.0215947/step, 0.00239941 hours remaining, 8156 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 100 430.9150 746.4558 384.8578 46.2082 -2689.2765 -202.7758 0.0000 0.0000 1111.5587 -172.0569 303.1771 -163.8672 -163.7081 303.1771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100 WRITING COORDINATES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART VELOCITIES ENERGY: 101 415.2973 746.5602 385.1174 43.9064 -2692.8579 -201.2332 0.0000 0.0000 1129.8670 -173.3428 308.1707 -165.5813 -163.8267 308.1707 ENERGY: 102 415.5581 747.4972 385.0119 41.7636 -2694.2220 -200.3256 0.0000 0.0000 1131.5290 -173.1879 308.6240 -165.3805 -163.9074 308.6240 ENERGY: 103 429.6105 748.9786 384.5739 39.8711 -2693.1816 -200.1479 0.0000 0.0000 1118.4826 -171.8128 305.0656 -163.5510 -163.8738 305.0656 ENERGY: 104 438.7995 749.8299 383.8625 38.3195 -2690.5353 -200.4365 0.0000 0.0000 1109.3407 -170.8197 302.5722 -162.2253 -163.7754 302.5722 ENERGY: 105 429.6564 749.5148 382.9336 37.2034 -2687.4949 -200.7696 0.0000 0.0000 1117.5814 -171.3749 304.8198 -162.9613 -163.7363 304.8198 ENERGY: 106 409.7678 749.1866 381.8256 36.6121 -2685.1123 -200.8192 0.0000 0.0000 1135.6929 -172.8465 309.7597 -164.9232 -163.8115 309.7597 ENERGY: 107 399.1484 750.9281 380.5702 36.6019 -2683.9433 -200.5378 0.0000 0.0000 1143.7058 -173.5268 311.9452 -165.8389 -163.9140 311.9452 ENERGY: 108 407.1756 755.7115 379.2047 37.1673 -2683.8338 -200.2560 0.0000 0.0000 1132.1404 -172.6903 308.7908 -164.7373 -163.9269 308.7908 ENERGY: 109 422.6402 762.2369 377.7804 38.2256 -2683.8875 -200.3435 0.0000 0.0000 1111.9223 -171.4256 303.2763 -163.0590 -163.8499 303.2763 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 110 428.3534 767.9936 376.3507 39.6210 -2682.8798 -200.7547 0.0000 0.0000 1100.1129 -171.2029 300.0553 -162.7596 -163.7888 300.0553 ENERGY: 111 421.5367 771.3230 374.9561 41.1505 -2680.0789 -201.1483 0.0000 0.0000 1100.1622 -172.0986 300.0687 -163.9447 -163.8243 300.0687 ENERGY: 112 415.3859 772.1618 373.6337 42.6080 -2675.8545 -201.2709 0.0000 0.0000 1100.4716 -172.8645 300.1531 -164.9556 -163.9240 300.1531 ENERGY: 113 422.0272 770.8580 372.4568 43.8305 -2671.5050 -201.0941 0.0000 0.0000 1090.8693 -172.5574 297.5341 -164.5376 -163.9863 297.5341 ENERGY: 114 438.9450 766.8583 371.5569 44.7281 -2668.4635 -200.7186 0.0000 0.0000 1075.5182 -171.5755 293.3471 -163.2234 -163.9527 293.3471 ENERGY: 115 453.3645 759.0948 371.0860 45.2867 -2667.5004 -200.2629 0.0000 0.0000 1067.9316 -170.9997 291.2778 -162.4546 -163.8622 291.2778 ENERGY: 116 456.1959 747.7128 371.1417 45.5492 -2668.4197 -199.7917 0.0000 0.0000 1076.2583 -171.3536 293.5490 -162.9246 -163.8087 293.5490 ENERGY: 117 449.1724 735.1314 371.7074 45.5894 -2670.2839 -199.2520 0.0000 0.0000 1095.6984 -172.2369 298.8512 -164.0951 -163.8472 298.8512 ENERGY: 118 440.6658 725.0867 372.6620 45.4895 -2671.9283 -198.6028 0.0000 0.0000 1113.7063 -172.9208 303.7629 -164.9965 -163.9485 303.7629 ENERGY: 119 437.7313 720.3576 373.8226 45.3249 -2672.5175 -198.0305 0.0000 0.0000 1120.3371 -172.9744 305.5714 -165.0624 -164.0336 305.5714 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 120 441.2927 721.1657 375.0002 45.1550 -2672.0141 -197.7814 0.0000 0.0000 1114.7681 -172.4138 304.0525 -164.3205 -164.0356 304.0525 ENERGY: 121 445.7609 725.5964 376.0359 45.0193 -2671.3081 -197.8112 0.0000 0.0000 1105.0373 -171.6695 301.3984 -163.3438 -163.9483 301.3984 ENERGY: 122 443.6700 731.3697 376.8117 44.9414 -2671.7656 -197.8846 0.0000 0.0000 1101.4140 -171.4433 300.4102 -163.0584 -163.8472 300.4102 ENERGY: 123 434.3472 737.0826 377.2487 44.9427 -2674.3606 -197.9454 0.0000 0.0000 1106.6312 -172.0537 301.8331 -163.8796 -163.8284 301.8331 ENERGY: 124 427.7678 741.9957 377.2963 45.0574 -2678.9842 -198.2271 0.0000 0.0000 1112.3079 -172.7862 303.3815 -164.8556 -163.8948 303.3815 ENERGY: 125 434.3943 745.1923 376.9339 45.3373 -2684.4396 -199.0543 0.0000 0.0000 1109.1296 -172.5065 302.5146 -164.4811 -163.9360 302.5146 ENERGY: 126 449.3032 745.4797 376.1971 45.8352 -2689.1152 -200.5181 0.0000 0.0000 1101.5783 -171.2397 300.4550 -162.7936 -163.8598 300.4550 ENERGY: 127 452.8452 742.3384 375.1968 46.5771 -2691.8682 -202.2878 0.0000 0.0000 1106.6627 -170.5358 301.8417 -161.8564 -163.7307 301.8417 ENERGY: 128 433.1821 736.8930 374.1267 47.5428 -2692.5786 -203.8275 0.0000 0.0000 1133.0495 -171.6120 309.0387 -163.2887 -163.7110 309.0387 ENERGY: 129 404.2886 731.6860 373.2270 48.6663 -2692.1349 -204.7853 0.0000 0.0000 1165.5486 -173.5035 317.9028 -165.8046 -163.8589 317.9028 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 130 392.8022 729.1239 372.7223 49.8507 -2691.9484 -205.1698 0.0000 0.0000 1178.6272 -173.9920 321.4700 -166.4522 -164.0314 321.4700 ENERGY: 131 406.6104 729.9385 372.7523 50.9868 -2693.3045 -205.2562 0.0000 0.0000 1165.8022 -172.4705 317.9720 -164.4240 -164.0545 317.9720 ENERGY: 132 425.5005 733.1274 373.3436 51.9725 -2696.8643 -205.3135 0.0000 0.0000 1147.3705 -170.8634 312.9448 -162.2803 -163.9460 312.9448 ENERGY: 133 427.4061 737.1720 374.4279 52.7258 -2702.4027 -205.3835 0.0000 0.0000 1144.9141 -171.1404 312.2748 -162.6429 -163.8837 312.2748 ENERGY: 134 416.0022 741.0078 375.8651 53.1879 -2708.7602 -205.3267 0.0000 0.0000 1155.2940 -172.7299 315.1059 -164.7541 -163.9610 315.1059 ENERGY: 135 413.1708 743.8591 377.4765 53.3218 -2714.1319 -205.0066 0.0000 0.0000 1157.9423 -173.3679 315.8282 -165.6033 -164.0676 315.8282 ENERGY: 136 427.5817 744.6139 379.0875 53.1137 -2716.7901 -204.3003 0.0000 0.0000 1144.5287 -172.1647 312.1697 -164.0065 -164.0428 312.1697 ENERGY: 137 442.2901 741.9457 380.5526 52.5787 -2715.9962 -202.9387 0.0000 0.0000 1130.8538 -170.7139 308.4399 -162.0815 -163.8939 308.4399 ENERGY: 138 437.0960 735.4302 381.7659 51.7586 -2712.4720 -200.5334 0.0000 0.0000 1136.0529 -170.9017 309.8579 -162.3308 -163.7991 309.8579 ENERGY: 139 414.8553 726.5481 382.6557 50.7098 -2708.0187 -196.8899 0.0000 0.0000 1157.6586 -172.4811 315.7508 -164.4185 -163.8890 315.7508 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 140 397.9385 718.2501 383.1640 49.4869 -2704.5780 -192.4163 0.0000 0.0000 1174.5964 -173.5585 320.3706 -165.8284 -164.0851 320.3706 ENERGY: 141 401.9132 713.1971 383.2200 48.1322 -2703.3955 -188.2466 0.0000 0.0000 1172.0723 -173.1074 319.6822 -165.2063 -164.2133 319.6822 ENERGY: 142 420.7859 712.3038 382.7459 46.6802 -2704.6753 -185.5102 0.0000 0.0000 1155.6659 -172.0038 315.2073 -163.7253 -164.2097 315.2073 ENERGY: 143 438.2557 714.8867 381.6872 45.1748 -2707.6241 -184.3878 0.0000 0.0000 1140.4891 -171.5185 311.0679 -163.0788 -164.1372 311.0679 ENERGY: 144 445.7439 719.8874 380.0365 43.6876 -2710.7074 -184.4558 0.0000 0.0000 1133.9874 -171.8203 309.2945 -163.4894 -164.0740 309.2945 ENERGY: 145 445.9817 726.6976 377.8488 42.3193 -2712.1958 -185.5529 0.0000 0.0000 1132.6687 -172.2327 308.9348 -164.0525 -164.0350 308.9348 ENERGY: 146 444.3406 734.8627 375.2494 41.1796 -2711.0005 -187.6819 0.0000 0.0000 1130.7861 -172.2641 308.4214 -164.1132 -163.9872 308.4214 ENERGY: 147 442.3416 743.2189 372.4284 40.3559 -2707.3489 -190.4442 0.0000 0.0000 1127.4765 -171.9717 307.5187 -163.7443 -163.9129 307.5187 ENERGY: 148 438.3416 749.7115 369.6039 39.8926 -2702.6897 -193.0859 0.0000 0.0000 1126.5880 -171.6379 307.2764 -163.3132 -163.8364 307.2764 ENERGY: 149 430.2902 752.5203 366.9702 39.7941 -2698.7862 -195.0636 0.0000 0.0000 1132.7316 -171.5434 308.9520 -163.1845 -163.8033 308.9520 Info: Initial time: 1 CPUs 0.0191878 s/step 0.222081 days/ns 8232 kB memory TIMING: 150 CPU: 2.74558, 0.0181373/step Wall: 3.46862, 0.022489/step, 0.00218643 hours remaining, 8232 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 150 417.9286 751.5921 364.6674 40.0431 -2696.7270 -196.3732 0.0000 0.0000 1146.9320 -171.9370 312.8252 -163.6898 -163.8508 312.8252 ENERGY: 151 405.4263 749.0571 362.7755 40.6131 -2696.5899 -197.2518 0.0000 0.0000 1163.2090 -172.7607 317.2647 -164.7604 -163.9855 317.2647 ENERGY: 152 401.2567 747.9030 361.3370 41.4649 -2697.6727 -197.7268 0.0000 0.0000 1170.0843 -173.3535 319.1400 -165.5298 -164.1412 319.1400 ENERGY: 153 411.0043 749.8920 360.3766 42.5350 -2698.7468 -197.8604 0.0000 0.0000 1159.7681 -173.0310 316.3262 -165.0940 -164.2172 316.3262 ENERGY: 154 429.1112 754.5547 359.8966 43.7290 -2698.3173 -198.0393 0.0000 0.0000 1137.0610 -172.0041 310.1329 -163.7330 -164.1639 310.1329 ENERGY: 155 441.7307 759.9299 359.8624 44.9319 -2695.1944 -198.7003 0.0000 0.0000 1116.1296 -171.3101 304.4238 -162.8256 -164.0298 304.4238 ENERGY: 156 440.9107 763.9251 360.1926 46.0354 -2689.2459 -199.8767 0.0000 0.0000 1106.4275 -171.6312 301.7776 -163.2739 -163.9258 301.7776 ENERGY: 157 433.9352 764.9438 360.7611 46.9677 -2681.7074 -201.0768 0.0000 0.0000 1103.7849 -172.3915 301.0568 -164.3042 -163.9029 301.0568 ENERGY: 158 434.8127 761.7433 361.4262 47.7090 -2674.6379 -201.7441 0.0000 0.0000 1098.2403 -172.4505 299.5445 -164.3938 -163.9026 299.5445 ENERGY: 159 447.0002 753.4420 362.0805 48.2848 -2669.8907 -201.7141 0.0000 0.0000 1089.2231 -171.5741 297.0851 -163.2310 -163.8446 297.0851 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 160 458.6933 740.0980 362.6779 48.7420 -2668.3008 -201.2264 0.0000 0.0000 1088.5118 -170.8044 296.8911 -162.2037 -163.7447 296.8911 ENERGY: 161 456.9542 723.3786 363.2230 49.1238 -2669.4791 -200.5997 0.0000 0.0000 1106.1861 -171.2130 301.7117 -162.7393 -163.7079 301.7117 ENERGY: 162 443.4788 706.5371 363.7282 49.4584 -2672.1185 -199.9637 0.0000 0.0000 1136.3250 -172.5548 309.9321 -164.5136 -163.7999 309.9321 ENERGY: 163 432.8230 693.2495 364.1726 49.7608 -2674.5518 -199.3756 0.0000 0.0000 1160.4290 -173.4924 316.5065 -165.7514 -163.9563 316.5065 ENERGY: 164 435.3755 685.8919 364.4971 50.0433 -2675.4101 -199.0569 0.0000 0.0000 1165.5415 -173.1178 317.9009 -165.2521 -164.0369 317.9009 ENERGY: 165 445.3878 684.7112 364.6428 50.3179 -2674.2208 -199.3465 0.0000 0.0000 1156.5364 -171.9711 315.4448 -163.7409 -163.9687 315.4448 ENERGY: 166 448.1735 688.6062 364.5974 50.5897 -2671.6506 -200.4377 0.0000 0.0000 1148.7043 -171.4171 313.3086 -163.0296 -163.8328 313.3086 ENERGY: 167 438.3274 696.4100 364.3986 50.8444 -2669.1940 -202.1515 0.0000 0.0000 1149.3000 -172.0652 313.4710 -163.9137 -163.7815 313.4710 ENERGY: 168 427.4622 707.2272 364.0917 51.0446 -2668.4153 -203.9911 0.0000 0.0000 1149.5475 -173.0332 313.5385 -165.2045 -163.8703 313.5385 ENERGY: 169 431.3057 719.7907 363.6784 51.1433 -2670.1229 -205.5387 0.0000 0.0000 1136.7664 -172.9770 310.0525 -165.1100 -164.0028 310.0525 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 170 450.4508 731.8907 363.1120 51.1076 -2673.9893 -206.7502 0.0000 0.0000 1112.4472 -171.7311 303.4194 -163.4204 -164.0464 303.4194 ENERGY: 171 467.7215 740.8532 362.3439 50.9398 -2678.8108 -207.7850 0.0000 0.0000 1094.1329 -170.6045 298.4242 -161.8929 -163.9829 298.4242 ENERGY: 172 466.3119 745.0241 361.3929 50.6793 -2683.1170 -208.6421 0.0000 0.0000 1097.4731 -170.8779 299.3353 -162.2444 -163.9111 299.3353 ENERGY: 173 448.0727 744.9675 360.3917 50.3836 -2685.7289 -209.1676 0.0000 0.0000 1118.7938 -172.2872 305.1505 -164.1235 -163.9244 305.1505 ENERGY: 174 430.7369 743.0478 359.5630 50.0982 -2686.0927 -209.3574 0.0000 0.0000 1138.6785 -173.3256 310.5740 -165.5139 -164.0074 310.5740 ENERGY: 175 427.7329 741.7006 359.1267 49.8335 -2684.3932 -209.4962 0.0000 0.0000 1142.4871 -173.0086 311.6128 -165.0961 -164.0614 311.6128 ENERGY: 176 434.7139 742.1013 359.2035 49.5628 -2681.4852 -209.9613 0.0000 0.0000 1133.8960 -171.9691 309.2696 -163.7122 -164.0341 309.2696 ENERGY: 177 437.9835 744.2268 359.7895 49.2389 -2678.6277 -210.8841 0.0000 0.0000 1126.7354 -171.5376 307.3166 -163.1397 -163.9701 307.3166 ENERGY: 178 432.5276 747.7152 360.7981 48.8181 -2676.9825 -212.0868 0.0000 0.0000 1127.1266 -172.0837 307.4233 -163.8782 -163.9352 307.4233 ENERGY: 179 426.7323 752.3655 362.1358 48.2752 -2677.0514 -213.2594 0.0000 0.0000 1128.0775 -172.7244 307.6826 -164.7512 -163.9332 307.6826 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 180 429.8963 757.7322 363.7513 47.6103 -2678.4101 -214.0978 0.0000 0.0000 1120.9308 -172.5869 305.7334 -164.5865 -163.9216 305.7334 ENERGY: 181 440.3314 762.4074 365.6283 46.8491 -2679.9780 -214.3504 0.0000 0.0000 1107.2623 -171.8501 302.0053 -163.6103 -163.8848 302.0053 ENERGY: 182 448.1210 764.1450 367.7543 46.0400 -2680.6604 -213.8121 0.0000 0.0000 1097.0895 -171.3226 299.2307 -162.8977 -163.8492 299.2307 ENERGY: 183 446.1563 761.2269 370.0862 45.2481 -2679.8966 -212.3710 0.0000 0.0000 1098.1328 -171.4172 299.5152 -163.0085 -163.8398 299.5152 ENERGY: 184 435.3188 754.0629 372.5370 44.5446 -2677.8274 -210.1083 0.0000 0.0000 1109.5622 -171.9101 302.6326 -163.6581 -163.8498 302.6326 ENERGY: 185 421.2565 745.4730 375.0105 43.9979 -2675.1763 -207.3436 0.0000 0.0000 1124.3482 -172.4337 306.6654 -164.3653 -163.8567 306.6654 ENERGY: 186 410.0834 739.1761 377.4437 43.6689 -2673.0290 -204.5497 0.0000 0.0000 1134.4402 -172.7664 309.4180 -164.8326 -163.8510 309.4180 ENERGY: 187 406.1854 737.6987 379.8083 43.6090 -2672.5013 -202.1236 0.0000 0.0000 1134.5946 -172.7289 309.4602 -164.8086 -163.8377 309.4602 ENERGY: 188 409.6240 741.4227 382.0691 43.8528 -2674.2449 -200.2059 0.0000 0.0000 1125.1981 -172.2841 306.8972 -164.2296 -163.8225 306.8972 ENERGY: 189 414.8319 749.2011 384.1187 44.3976 -2678.0495 -198.7161 0.0000 0.0000 1112.3891 -171.8271 303.4036 -163.6155 -163.8231 303.4036 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 190 415.7900 759.3900 385.7624 45.1757 -2682.9541 -197.4684 0.0000 0.0000 1102.4140 -171.8905 300.6829 -163.6815 -163.8663 300.6829 ENERGY: 191 414.0606 770.1348 386.7886 46.0403 -2687.8880 -196.2162 0.0000 0.0000 1094.7323 -172.3476 298.5877 -164.2709 -163.9479 298.5877 ENERGY: 192 417.5794 779.1526 387.0689 46.7825 -2692.2418 -194.7286 0.0000 0.0000 1084.0151 -172.3718 295.6646 -164.2919 -164.0013 295.6646 ENERGY: 193 428.5131 784.0857 386.6136 47.1820 -2695.8676 -192.9383 0.0000 0.0000 1070.8289 -171.5825 292.0681 -163.2370 -163.9607 292.0681 ENERGY: 194 436.4773 783.6873 385.5562 47.0746 -2698.7281 -190.9619 0.0000 0.0000 1066.0755 -170.8192 290.7716 -162.2187 -163.8532 290.7716 ENERGY: 195 429.5446 778.9266 384.0930 46.4084 -2700.6955 -189.0753 0.0000 0.0000 1079.5865 -171.2117 294.4567 -162.7386 -163.7933 294.4567 ENERGY: 196 410.8785 772.7454 382.4137 45.2637 -2701.6313 -187.7097 0.0000 0.0000 1105.4425 -172.5972 301.5089 -164.5808 -163.8567 301.5089 ENERGY: 197 397.9901 768.2237 380.6431 43.8275 -2701.5139 -187.3050 0.0000 0.0000 1124.6388 -173.4957 306.7447 -165.7784 -163.9782 306.7447 ENERGY: 198 402.7670 766.7150 378.8348 42.3380 -2700.4054 -188.0630 0.0000 0.0000 1124.8985 -172.9151 306.8155 -165.0127 -164.0188 306.8155 ENERGY: 199 417.1683 767.6374 377.0172 41.0278 -2698.4212 -189.8182 0.0000 0.0000 1113.7274 -171.6613 303.7686 -163.3565 -163.9338 303.7686 Info: Benchmark time: 1 CPUs 0.0182115 s/step 0.210781 days/ns 8232 kB memory TIMING: 200 CPU: 3.64845, 0.0180572/step Wall: 4.54432, 0.0215141/step, 0.00179284 hours remaining, 8232 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 200 424.1111 769.6341 375.2296 40.0825 -2695.8911 -192.1388 0.0000 0.0000 1107.6355 -171.3371 302.1071 -162.9380 -163.8332 302.1071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200 WRITING COORDINATES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART VELOCITIES ENERGY: 201 420.0203 771.5499 373.5064 39.6186 -2693.4523 -194.4874 0.0000 0.0000 1110.9937 -172.2507 303.0230 -164.1608 -163.8403 303.0230 ENERGY: 202 419.0157 772.4836 371.8573 39.6788 -2691.7402 -196.3526 0.0000 0.0000 1112.0408 -173.0166 303.3086 -165.1789 -163.9328 303.3086 ENERGY: 203 432.8030 771.4446 370.2539 40.2387 -2690.8727 -197.3922 0.0000 0.0000 1101.0965 -172.4282 300.3236 -164.3856 -163.9856 300.3236 ENERGY: 204 453.0277 767.4348 368.6296 41.2237 -2690.3438 -197.4715 0.0000 0.0000 1086.4111 -171.0884 296.3181 -162.5848 -163.9386 296.3181 ENERGY: 205 459.5988 760.2517 366.9246 42.5291 -2689.5047 -196.5689 0.0000 0.0000 1086.1112 -170.6581 296.2363 -161.9938 -163.8657 296.2363 ENERGY: 206 444.7176 751.2970 365.1480 44.0378 -2688.0894 -194.8298 0.0000 0.0000 1105.9396 -171.7791 301.6445 -163.4725 -163.8860 301.6445 ENERGY: 207 422.8897 743.1920 363.4061 45.6304 -2686.2916 -192.6904 0.0000 0.0000 1130.5819 -173.2818 308.3657 -165.4618 -164.0247 308.3657 ENERGY: 208 414.8931 738.1904 361.8612 47.1865 -2684.4953 -190.7050 0.0000 0.0000 1139.5115 -173.5577 310.8012 -165.8176 -164.1707 310.8012 ENERGY: 209 425.0538 736.8544 360.6533 48.5805 -2683.0688 -189.3081 0.0000 0.0000 1128.7931 -172.4418 307.8778 -164.3225 -164.2005 307.8778 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 210 438.6401 738.2237 359.8515 49.6858 -2682.3829 -188.7515 0.0000 0.0000 1113.3676 -171.3658 303.6705 -162.8864 -164.1224 303.6705 ENERGY: 211 441.4986 741.0629 359.4544 50.3947 -2682.8866 -188.9593 0.0000 0.0000 1107.8619 -171.5733 302.1688 -163.1649 -164.0575 302.1688 ENERGY: 212 437.0810 744.7131 359.4307 50.6512 -2684.9347 -189.4630 0.0000 0.0000 1109.9271 -172.5947 302.7321 -164.5293 -164.0795 302.7321 ENERGY: 213 439.9617 748.7233 359.7505 50.4736 -2688.3689 -189.7839 0.0000 0.0000 1106.2977 -172.9461 301.7422 -164.9962 -164.1416 301.7422 ENERGY: 214 455.0352 751.9834 360.3901 49.9541 -2692.3168 -189.6512 0.0000 0.0000 1092.5383 -172.0668 297.9893 -163.8145 -164.1475 297.9893 ENERGY: 215 469.3266 752.8771 361.3025 49.2340 -2695.5163 -188.8389 0.0000 0.0000 1080.5867 -171.0283 294.7295 -162.4170 -164.0752 294.7295 ENERGY: 216 467.0634 750.7273 362.3793 48.4609 -2696.8789 -187.2937 0.0000 0.0000 1084.3499 -171.1920 295.7559 -162.6219 -164.0218 295.7559 ENERGY: 217 449.1643 746.8864 363.4606 47.7455 -2695.9304 -185.3912 0.0000 0.0000 1101.6413 -172.4234 300.4722 -164.2532 -164.0662 300.4722 ENERGY: 218 432.0078 744.0416 364.3678 47.1350 -2692.9954 -183.8272 0.0000 0.0000 1116.0596 -173.2110 304.4047 -165.3005 -164.1513 304.4047 ENERGY: 219 426.9031 744.3116 364.9587 46.6115 -2689.0757 -183.3021 0.0000 0.0000 1116.9423 -172.6506 304.6455 -164.5622 -164.1518 304.6455 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 220 427.7050 747.8501 365.1636 46.1143 -2685.5157 -184.2051 0.0000 0.0000 1111.2430 -171.6448 303.0910 -163.2361 -164.0526 303.0910 ENERGY: 221 422.8630 752.9842 364.9959 45.5738 -2683.5380 -186.3991 0.0000 0.0000 1111.9269 -171.5933 303.2775 -163.1792 -163.9649 303.2775 ENERGY: 222 413.6827 757.5815 364.5469 44.9456 -2683.7018 -189.3073 0.0000 0.0000 1119.8158 -172.4368 305.4292 -164.3087 -163.9726 305.4292 ENERGY: 223 412.2194 760.3380 363.9597 44.2345 -2685.5224 -192.2558 0.0000 0.0000 1124.1883 -172.8383 306.6218 -164.8434 -164.0291 306.6218 ENERGY: 224 422.4936 760.8632 363.3892 43.5021 -2687.6558 -194.7262 0.0000 0.0000 1119.9693 -172.1647 305.4711 -163.9424 -164.0318 305.4711 ENERGY: 225 433.1298 758.8865 362.9576 42.8523 -2688.6952 -196.4399 0.0000 0.0000 1115.9239 -171.3850 304.3677 -162.9017 -163.9639 304.3677 ENERGY: 226 432.5370 753.9407 362.7315 42.4000 -2688.0394 -197.3465 0.0000 0.0000 1122.1433 -171.6335 306.0641 -163.2361 -163.9099 306.0641 ENERGY: 227 424.7207 746.0394 362.7358 42.2365 -2686.1919 -197.4653 0.0000 0.0000 1135.3702 -172.5546 309.6717 -164.4703 -163.9277 309.6717 ENERGY: 228 422.9743 736.3742 362.9793 42.4023 -2684.3106 -196.8022 0.0000 0.0000 1143.5252 -172.8574 311.8960 -164.8808 -163.9686 311.8960 ENERGY: 229 431.0138 727.0609 363.4653 42.8732 -2683.4325 -195.5609 0.0000 0.0000 1142.3537 -172.2264 311.5765 -164.0475 -163.9509 311.5765 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 230 439.0874 720.1476 364.1808 43.5709 -2684.0108 -194.2987 0.0000 0.0000 1139.5857 -171.7371 310.8215 -163.4090 -163.8778 310.8215 ENERGY: 231 439.8040 716.8357 365.0868 44.3968 -2685.9457 -193.5824 0.0000 0.0000 1141.2310 -172.1737 311.2702 -164.0122 -163.8269 311.2702 ENERGY: 232 439.0134 717.4795 366.1401 45.2736 -2688.7566 -193.5476 0.0000 0.0000 1141.5736 -172.8239 311.3637 -164.9042 -163.8236 311.3637 ENERGY: 233 445.3953 721.9062 367.3038 46.1690 -2691.6159 -193.9718 0.0000 0.0000 1132.2072 -172.6063 308.8090 -164.6348 -163.8162 308.8090 ENERGY: 234 455.4150 729.3602 368.5447 47.0913 -2693.5022 -194.5542 0.0000 0.0000 1115.9104 -171.7349 304.3641 -163.4804 -163.7745 304.3641 ENERGY: 235 457.3088 738.1071 369.8176 48.0602 -2693.7020 -195.0331 0.0000 0.0000 1104.0606 -171.3807 301.1320 -163.0008 -163.7466 301.1320 ENERGY: 236 448.4659 745.3956 371.0479 49.0723 -2692.2943 -195.2326 0.0000 0.0000 1101.6237 -171.9215 300.4674 -163.7070 -163.7859 300.4674 ENERGY: 237 439.9754 748.3617 372.1357 50.0829 -2690.0799 -195.0037 0.0000 0.0000 1102.1003 -172.4277 300.5973 -164.3697 -163.8568 300.5973 ENERGY: 238 441.3224 745.4706 372.9696 51.0149 -2687.9789 -194.1524 0.0000 0.0000 1099.2726 -172.0813 299.8261 -163.9042 -163.8699 299.8261 ENERGY: 239 447.4951 737.3910 373.4505 51.7906 -2686.3970 -192.7554 0.0000 0.0000 1097.6258 -171.3993 299.3769 -162.9965 -163.8106 299.3769 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 240 446.8018 726.5670 373.5147 52.3622 -2685.0732 -191.4017 0.0000 0.0000 1105.7774 -171.4519 301.6003 -163.0648 -163.7695 301.6003 ENERGY: 241 437.5789 715.6911 373.1535 52.7221 -2683.4276 -190.8217 0.0000 0.0000 1122.8246 -172.2792 306.2499 -164.1602 -163.8153 306.2499 ENERGY: 242 430.0852 706.2464 372.4218 52.8901 -2680.9596 -191.3351 0.0000 0.0000 1137.8000 -172.8511 310.3344 -164.9154 -163.9047 310.3344 ENERGY: 243 431.9624 698.3537 371.4358 52.8948 -2677.4258 -192.7306 0.0000 0.0000 1142.9792 -172.5305 311.7470 -164.4860 -163.9466 311.7470 ENERGY: 244 438.3949 691.7984 370.3515 52.7630 -2672.9714 -194.5303 0.0000 0.0000 1142.3039 -171.8899 311.5629 -163.6339 -163.9214 311.5629 ENERGY: 245 439.7803 686.9649 369.3261 52.5173 -2668.2783 -196.2067 0.0000 0.0000 1144.0355 -171.8610 312.0352 -163.5939 -163.9051 312.0352 ENERGY: 246 435.0852 684.8244 368.5004 52.1733 -2664.4063 -197.2199 0.0000 0.0000 1148.5436 -172.4993 313.2647 -164.4371 -163.9600 313.2647 ENERGY: 247 433.1966 686.0918 367.9746 51.7347 -2662.2299 -197.1644 0.0000 0.0000 1147.4018 -172.9948 312.9533 -165.0852 -164.0660 312.9533 ENERGY: 248 441.7089 690.3456 367.7877 51.1908 -2661.9029 -196.0110 0.0000 0.0000 1134.1835 -172.6974 309.3480 -164.6748 -164.1432 309.3480 ENERGY: 249 457.3099 696.0283 367.9120 50.5250 -2662.7909 -194.1543 0.0000 0.0000 1113.3319 -171.8382 303.6608 -163.5205 -164.1285 303.6608 Info: Benchmark time: 1 CPUs 0.018473 s/step 0.213808 days/ns 8232 kB memory TIMING: 250 CPU: 4.53131, 0.0176573/step Wall: 5.46817, 0.018477/step, 0.00128313 hours remaining, 8232 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 250 468.3750 701.4127 368.2754 49.7361 -2663.8411 -192.1823 0.0000 0.0000 1096.9756 -171.2484 299.1996 -162.7374 -164.0326 299.1996 ENERGY: 251 466.5284 705.5881 368.7960 48.8605 -2664.0678 -190.5617 0.0000 0.0000 1093.3834 -171.4730 298.2198 -163.0520 -163.9285 298.2198 ENERGY: 252 454.9718 708.5314 369.4078 47.9822 -2662.9030 -189.6176 0.0000 0.0000 1099.4275 -172.1999 299.8683 -164.0415 -163.8783 299.8683 ENERGY: 253 444.8686 710.4131 370.0733 47.2169 -2660.3774 -189.7293 0.0000 0.0000 1104.9228 -172.6120 301.3672 -164.6029 -163.8903 301.3672 ENERGY: 254 443.3354 711.1073 370.7683 46.6744 -2657.1315 -191.0689 0.0000 0.0000 1104.0463 -172.2688 301.1281 -164.1389 -163.9239 301.1281 ENERGY: 255 445.9854 710.4816 371.4665 46.4239 -2654.1789 -193.2295 0.0000 0.0000 1101.4207 -171.6303 300.4120 -163.2679 -163.9379 300.4120 ENERGY: 256 443.0904 709.0508 372.1385 46.4780 -2652.4597 -195.4957 0.0000 0.0000 1105.5896 -171.6080 301.5491 -163.2164 -163.9543 301.5491 ENERGY: 257 432.8388 708.0762 372.7573 46.7971 -2652.4150 -197.2059 0.0000 0.0000 1116.7608 -172.3907 304.5960 -164.2445 -164.0161 304.5960 ENERGY: 258 424.7678 708.6627 373.2937 47.3034 -2653.7735 -197.8415 0.0000 0.0000 1124.5396 -173.0478 306.7177 -165.1146 -164.1015 306.7177 ENERGY: 259 427.4633 710.6631 373.7152 47.9017 -2655.5644 -197.2163 0.0000 0.0000 1120.3423 -172.6951 305.5728 -164.6472 -164.1277 305.5728 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 260 436.2276 712.7450 373.9981 48.5048 -2656.4145 -195.6963 0.0000 0.0000 1108.8734 -171.7620 302.4447 -163.4097 -164.0638 302.4447 ENERGY: 261 438.5384 713.6805 374.1422 49.0596 -2655.1936 -194.0817 0.0000 0.0000 1102.3736 -171.4809 300.6719 -163.0375 -163.9927 300.6719 ENERGY: 262 431.0608 713.3703 374.1795 49.5630 -2651.7077 -193.2778 0.0000 0.0000 1104.6501 -172.1619 301.2928 -163.9396 -164.0056 301.2928 ENERGY: 263 424.3411 712.5073 374.1622 50.0504 -2646.8804 -194.0406 0.0000 0.0000 1107.1150 -172.7450 301.9651 -164.7063 -164.0799 301.9651 ENERGY: 264 427.8720 711.4732 374.1415 50.5559 -2642.2629 -196.5859 0.0000 0.0000 1102.4802 -172.3259 300.7010 -164.1371 -164.1128 300.7010 ENERGY: 265 436.7223 709.8144 374.1443 51.0610 -2639.2565 -200.3506 0.0000 0.0000 1096.3974 -171.4677 299.0419 -162.9884 -164.0550 299.0419 ENERGY: 266 439.0254 706.8958 374.1706 51.4689 -2638.5277 -204.4608 0.0000 0.0000 1099.9999 -171.4277 300.0245 -162.9392 -163.9739 300.0245 ENERGY: 267 433.3470 702.9748 374.2027 51.6269 -2639.8229 -208.2707 0.0000 0.0000 1113.6096 -172.3325 303.7365 -164.1555 -163.9572 303.7365 ENERGY: 268 430.4476 699.3946 374.2152 51.3890 -2642.1014 -211.5052 0.0000 0.0000 1125.1887 -172.9715 306.8947 -165.0185 -163.9924 306.8947 ENERGY: 269 437.0172 697.6351 374.1712 50.6816 -2643.8583 -214.2297 0.0000 0.0000 1126.0145 -172.5683 307.1199 -164.4869 -164.0066 307.1199 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 270 445.7061 698.2996 374.0217 49.5347 -2643.6115 -216.7080 0.0000 0.0000 1120.8915 -171.8660 305.7226 -163.5493 -163.9813 305.7226 ENERGY: 271 446.1452 701.1032 373.7089 48.0672 -2640.5243 -219.2189 0.0000 0.0000 1118.7615 -171.9572 305.1417 -163.6656 -163.9765 305.1417 ENERGY: 272 440.2083 705.6128 373.2017 46.4358 -2634.8883 -221.8895 0.0000 0.0000 1118.6907 -172.6285 305.1224 -164.5568 -164.0235 305.1224 ENERGY: 273 438.5127 711.6435 372.5255 44.7747 -2628.0347 -224.6086 0.0000 0.0000 1112.4807 -172.7061 303.4286 -164.6631 -164.0559 303.4286 ENERGY: 274 443.6369 718.7858 371.7432 43.1588 -2621.6560 -227.0735 0.0000 0.0000 1099.5283 -171.8765 299.8958 -163.5659 -163.9999 299.8958 ENERGY: 275 445.8687 725.6503 370.9022 41.6142 -2617.0262 -228.9522 0.0000 0.0000 1090.7295 -171.2135 297.4960 -162.6925 -163.8885 297.4960 ENERGY: 276 438.2231 729.9458 369.9970 40.1629 -2614.5632 -230.0491 0.0000 0.0000 1094.6750 -171.6085 298.5721 -163.2240 -163.8331 298.5721 ENERGY: 277 427.8960 729.6965 368.9760 38.8674 -2613.8273 -230.3446 0.0000 0.0000 1106.2915 -172.4445 301.7405 -164.3352 -163.8741 301.7405 ENERGY: 278 426.2334 724.6234 367.7784 37.8442 -2613.8472 -229.9371 0.0000 0.0000 1114.7819 -172.5230 304.0562 -164.4314 -163.9328 304.0562 ENERGY: 279 431.6199 716.5153 366.3818 37.2364 -2613.5984 -228.9917 0.0000 0.0000 1118.9888 -171.8480 305.2037 -163.5254 -163.9246 305.2037 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 280 431.0024 708.3824 364.8347 37.1577 -2612.4685 -227.7640 0.0000 0.0000 1127.2260 -171.6292 307.4504 -163.2324 -163.8847 307.4504 ENERGY: 281 418.8122 703.1648 363.2496 37.6346 -2610.5287 -226.5076 0.0000 0.0000 1141.6987 -172.4765 311.3978 -164.3586 -163.9242 311.3978 ENERGY: 282 406.1924 702.7656 361.7247 38.5774 -2608.4671 -225.1742 0.0000 0.0000 1150.9961 -173.3851 313.9336 -165.5586 -164.0587 313.9336 ENERGY: 283 406.6121 707.5655 360.2673 39.7945 -2607.1617 -223.5490 0.0000 0.0000 1143.3763 -173.0949 311.8554 -165.1558 -164.1719 311.8554 ENERGY: 284 417.7736 716.3104 358.8031 41.0429 -2607.1927 -221.7050 0.0000 0.0000 1123.0821 -171.8855 306.3201 -163.5307 -164.1673 306.3201 ENERGY: 285 425.0953 726.3815 357.2428 42.0957 -2608.6533 -219.9688 0.0000 0.0000 1106.6244 -171.1823 301.8313 -162.5926 -164.0700 301.8313 ENERGY: 286 421.4638 734.5310 355.5499 42.8095 -2611.2731 -218.6031 0.0000 0.0000 1103.8669 -171.6551 301.0792 -163.2382 -163.9753 301.0792 ENERGY: 287 415.9756 738.0096 353.7843 43.1621 -2614.6311 -217.6303 0.0000 0.0000 1108.8943 -172.4354 302.4504 -164.3021 -163.9298 302.4504 ENERGY: 288 420.5020 735.5888 352.1054 43.2438 -2618.2506 -216.9015 0.0000 0.0000 1111.3269 -172.3852 303.1139 -164.2536 -163.8982 303.1139 ENERGY: 289 432.9771 727.9109 350.7257 43.2029 -2621.6036 -216.3253 0.0000 0.0000 1111.4872 -171.6251 303.1576 -163.2448 -163.8440 303.1576 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 290 439.7734 717.1551 349.8344 43.1731 -2624.1917 -216.0863 0.0000 0.0000 1119.0082 -171.3337 305.2090 -162.8488 -163.8030 305.2090 ENERGY: 291 433.7813 706.3353 349.5460 43.2215 -2625.8067 -216.5003 0.0000 0.0000 1137.2610 -172.1618 310.1874 -163.9343 -163.8637 310.1874 ENERGY: 292 424.2704 698.4015 349.8992 43.3421 -2626.7369 -217.4225 0.0000 0.0000 1154.9821 -173.2642 315.0208 -165.3761 -164.0368 315.0208 ENERGY: 293 425.1624 695.3712 350.8621 43.4916 -2627.5215 -218.2855 0.0000 0.0000 1157.5664 -173.3533 315.7257 -165.4615 -164.2199 315.7257 ENERGY: 294 436.9551 697.9103 352.3287 43.6335 -2628.4205 -218.8317 0.0000 0.0000 1144.0167 -172.4079 312.0300 -164.1691 -164.3063 312.0300 ENERGY: 295 446.2385 705.4700 354.1236 43.7616 -2629.2500 -219.2684 0.0000 0.0000 1127.2810 -171.6436 307.4654 -163.1330 -164.2810 307.4654 ENERGY: 296 443.1295 716.5003 356.0451 43.8908 -2629.6904 -219.8373 0.0000 0.0000 1118.0922 -171.8698 304.9591 -163.4412 -164.2100 304.9591 ENERGY: 297 433.2397 728.4174 357.9126 44.0305 -2629.6543 -220.4874 0.0000 0.0000 1114.0897 -172.4517 303.8675 -164.2429 -164.1394 303.8675 ENERGY: 298 428.6751 737.7445 359.5951 44.1681 -2629.3910 -221.0652 0.0000 0.0000 1107.9898 -172.2836 302.2037 -164.0498 -164.0464 302.2037 ENERGY: 299 431.2881 741.0412 361.0063 44.2764 -2629.3366 -221.6758 0.0000 0.0000 1101.9655 -171.4350 300.5606 -162.9382 -163.9214 300.5606 Info: Benchmark time: 1 CPUs 0.0176331 s/step 0.204087 days/ns 8284 kB memory TIMING: 300 CPU: 5.40918, 0.0175573/step Wall: 6.35003, 0.0176373/step, 0.000979848 hours remaining, 8284 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 300 431.5819 736.5770 362.1019 44.3369 -2629.8794 -222.6530 0.0000 0.0000 1106.8242 -171.1105 301.8858 -162.5088 -163.8240 301.8858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300 WRITING COORDINATES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART VELOCITIES ENERGY: 301 424.1225 725.7417 362.8570 44.3552 -2631.1876 -224.1704 0.0000 0.0000 1126.3011 -171.9806 307.1981 -163.6579 -163.8445 307.1981 ENERGY: 302 416.7411 712.8826 363.2539 44.3536 -2633.1490 -225.7464 0.0000 0.0000 1148.5333 -173.1310 313.2619 -165.1751 -163.9747 313.2619 ENERGY: 303 419.5586 703.3237 363.2916 44.3460 -2635.2935 -226.5475 0.0000 0.0000 1158.0585 -173.2627 315.8599 -165.3364 -164.0997 315.8599 ENERGY: 304 429.5854 700.9734 363.0165 44.3166 -2636.8055 -226.2536 0.0000 0.0000 1152.6716 -172.4956 314.3906 -164.3040 -164.1397 314.3906 ENERGY: 305 433.8732 707.2033 362.5279 44.2234 -2636.8926 -225.1433 0.0000 0.0000 1142.1349 -172.0731 311.5168 -163.7392 -164.1189 311.5168 ENERGY: 306 427.2112 721.1424 361.9371 44.0267 -2635.3456 -223.6203 0.0000 0.0000 1132.1342 -172.5143 308.7891 -164.3367 -164.1066 308.7891 ENERGY: 307 418.9731 740.2749 361.3135 43.7212 -2632.7811 -221.8791 0.0000 0.0000 1117.5022 -172.8752 304.7982 -164.8354 -164.1028 304.7982 ENERGY: 308 419.1210 760.6684 360.6705 43.3455 -2630.3267 -219.9777 0.0000 0.0000 1094.3063 -172.1928 298.4715 -163.9454 -164.0371 298.4715 ENERGY: 309 423.7384 777.3500 359.9908 42.9615 -2628.9804 -218.1548 0.0000 0.0000 1072.0717 -171.0229 292.4070 -162.4019 -163.8889 292.4070 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 310 421.4066 785.6825 359.2630 42.6168 -2629.0934 -216.9953 0.0000 0.0000 1066.3325 -170.7872 290.8417 -162.0975 -163.7490 290.8417 ENERGY: 311 411.1920 783.4641 358.5043 42.3170 -2630.2702 -217.0690 0.0000 0.0000 1080.0524 -171.8093 294.5838 -163.4610 -163.7290 294.5838 ENERGY: 312 405.5150 772.1036 357.7545 42.0287 -2631.6307 -218.1614 0.0000 0.0000 1099.5948 -172.7956 299.9140 -164.7682 -163.8162 299.9140 ENERGY: 313 412.7452 755.7031 357.0403 41.7083 -2632.1370 -219.3010 0.0000 0.0000 1111.6001 -172.6410 303.1884 -164.5475 -163.9028 303.1884 ENERGY: 314 424.7381 738.8346 356.3586 41.3341 -2630.9428 -219.6792 0.0000 0.0000 1117.3934 -171.9632 304.7685 -163.6237 -163.9419 304.7685 ENERGY: 315 428.2070 724.8058 355.6937 40.9184 -2627.8507 -219.1559 0.0000 0.0000 1125.3295 -172.0521 306.9331 -163.7252 -163.9764 306.9331 ENERGY: 316 423.7148 715.3119 355.0452 40.4950 -2623.6048 -218.0649 0.0000 0.0000 1134.1916 -172.9112 309.3502 -164.8692 -164.0359 309.3502 ENERGY: 317 424.7515 710.9081 354.4427 40.0966 -2619.6266 -216.7703 0.0000 0.0000 1132.9165 -173.2815 309.0024 -165.3803 -164.0711 309.0024 ENERGY: 318 438.4302 711.2576 353.9388 39.7380 -2617.2909 -215.3399 0.0000 0.0000 1116.7669 -172.4992 304.5977 -164.3607 -164.0235 304.5977 ENERGY: 319 455.4664 714.8564 353.5711 39.4137 -2617.2183 -213.6596 0.0000 0.0000 1096.1329 -171.4374 298.9697 -162.9580 -163.9201 298.9697 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 320 462.7402 719.0646 353.3322 39.1072 -2618.9873 -211.8962 0.0000 0.0000 1085.3598 -171.2794 296.0314 -162.7444 -163.8549 296.0314 ENERGY: 321 459.6873 721.2124 353.1810 38.8034 -2621.3634 -210.6309 0.0000 0.0000 1087.1402 -171.9700 296.5170 -163.6498 -163.8854 296.5170 ENERGY: 322 456.2751 720.0855 353.0842 38.4984 -2622.9242 -210.3284 0.0000 0.0000 1092.8734 -172.4362 298.0807 -164.2516 -163.9637 298.0807 ENERGY: 323 457.3264 716.4537 353.0424 38.2026 -2622.7694 -210.8661 0.0000 0.0000 1096.4755 -172.1350 299.0632 -163.8359 -163.9955 299.0632 ENERGY: 324 456.1086 712.2739 353.0934 37.9414 -2621.0001 -211.6757 0.0000 0.0000 1101.5321 -171.7264 300.4424 -163.2885 -163.9589 300.4424 ENERGY: 325 445.5238 709.3677 353.2965 37.7565 -2618.7440 -212.1417 0.0000 0.0000 1112.9391 -172.0020 303.5536 -163.6634 -163.9194 303.5536 ENERGY: 326 430.1204 708.6478 353.7105 37.7071 -2617.6731 -211.9172 0.0000 0.0000 1126.6653 -172.7392 307.2974 -164.6557 -163.9391 307.2974 ENERGY: 327 421.9776 710.2837 354.3688 37.8633 -2619.2439 -210.9550 0.0000 0.0000 1132.6441 -173.0616 308.9281 -165.0883 -164.0031 308.9281 ENERGY: 328 426.5635 714.2707 355.2627 38.2833 -2624.0487 -209.3125 0.0000 0.0000 1126.3195 -172.6616 307.2031 -164.5476 -164.0580 307.2031 ENERGY: 329 437.6710 720.5329 356.3500 38.9804 -2631.5196 -207.0710 0.0000 0.0000 1112.9282 -172.1281 303.5507 -163.8210 -164.0861 303.5507 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 330 446.7540 728.3720 357.5554 39.9007 -2640.0647 -204.5305 0.0000 0.0000 1099.9755 -172.0376 300.0178 -163.6824 -164.1112 300.0178 ENERGY: 331 452.5236 736.0433 358.7525 40.9356 -2647.6288 -202.3501 0.0000 0.0000 1089.5151 -172.2089 297.1647 -163.8960 -164.1393 297.1647 ENERGY: 332 458.4259 741.2923 359.7764 41.9671 -2652.5316 -201.1503 0.0000 0.0000 1080.1120 -172.1082 294.6000 -163.7550 -164.1342 294.6000 ENERGY: 333 463.9019 742.6744 360.4891 42.9113 -2654.1882 -201.0092 0.0000 0.0000 1073.5041 -171.7167 292.7977 -163.2385 -164.0629 292.7977 ENERGY: 334 463.5789 740.4939 360.8346 43.7323 -2653.3362 -201.5695 0.0000 0.0000 1074.6471 -171.6189 293.1095 -163.1216 -163.9663 293.1095 ENERGY: 335 455.8764 736.4534 360.8507 44.4226 -2651.6676 -202.3700 0.0000 0.0000 1084.3347 -172.0997 295.7518 -163.7782 -163.9106 295.7518 ENERGY: 336 447.6894 732.3298 360.6315 44.9783 -2651.0347 -203.0345 0.0000 0.0000 1095.8208 -172.6194 298.8846 -164.4826 -163.9143 298.8846 ENERGY: 337 446.7943 728.8974 360.3055 45.3897 -2652.5820 -203.3801 0.0000 0.0000 1102.0672 -172.5080 300.5883 -164.3343 -163.9397 300.5883 ENERGY: 338 451.4979 726.0506 360.0101 45.6542 -2656.1898 -203.4441 0.0000 0.0000 1104.4709 -171.9501 301.2439 -163.5756 -163.9589 301.2439 ENERGY: 339 452.3123 723.8224 359.8501 45.7932 -2660.4869 -203.4002 0.0000 0.0000 1110.2864 -171.8227 302.8301 -163.3787 -163.9984 302.8301 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 340 444.5586 723.0170 359.8727 45.8531 -2663.4347 -203.4854 0.0000 0.0000 1121.1519 -172.4668 305.7937 -164.2129 -164.0810 305.7937 ENERGY: 341 434.9121 724.6391 360.0760 45.8831 -2663.3005 -203.9889 0.0000 0.0000 1128.6660 -173.1132 307.8431 -165.0662 -164.1666 307.8431 ENERGY: 342 432.0957 728.6977 360.4332 45.9086 -2659.5968 -204.9462 0.0000 0.0000 1124.6017 -172.8061 306.7346 -164.6683 -164.1657 306.7346 ENERGY: 343 433.7638 733.7308 360.9048 45.9203 -2653.3490 -206.0460 0.0000 0.0000 1113.3188 -171.7567 303.6572 -163.2971 -164.0324 303.6572 ENERGY: 344 428.8670 737.6754 361.4387 45.8867 -2646.4914 -207.1375 0.0000 0.0000 1108.4551 -171.3059 302.3306 -162.7281 -163.8608 302.3306 ENERGY: 345 414.7038 739.3223 361.9789 45.7800 -2640.9051 -208.3957 0.0000 0.0000 1115.3684 -172.1474 304.2162 -163.8754 -163.7906 304.2162 ENERGY: 346 404.9356 738.9451 362.4738 45.5958 -2637.7084 -209.9887 0.0000 0.0000 1122.5360 -173.2107 306.1712 -165.3075 -163.8451 306.1712 ENERGY: 347 414.0259 737.5177 362.8888 45.3543 -2637.0264 -211.7528 0.0000 0.0000 1116.0426 -172.9500 304.4001 -164.9650 -163.9008 304.4001 ENERGY: 348 436.5115 735.3951 363.2237 45.0840 -2638.1309 -213.3251 0.0000 0.0000 1099.7402 -171.5015 299.9536 -163.0321 -163.8507 299.9536 ENERGY: 349 450.4220 731.8935 363.5172 44.8061 -2639.7582 -214.5619 0.0000 0.0000 1092.9931 -170.6883 298.1134 -161.9372 -163.7610 298.1134 TIMING: 350 CPU: 6.27605, 0.0173374/step Wall: 7.27192, 0.0184378/step, 0.000768243 hours remaining, 8284 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 350 443.3179 726.2425 363.8172 44.5283 -2640.5845 -215.5774 0.0000 0.0000 1106.6696 -171.5865 301.8436 -163.1155 -163.7752 301.8436 ENERGY: 351 426.9732 718.8249 364.1395 44.2455 -2639.8112 -216.5076 0.0000 0.0000 1129.1207 -173.0148 307.9671 -165.0032 -163.8988 307.9671 ENERGY: 352 420.6865 711.2119 364.4663 43.9384 -2637.5993 -217.3852 0.0000 0.0000 1141.5282 -173.1532 311.3513 -165.1866 -163.9822 311.3513 ENERGY: 353 426.2884 704.9518 364.7824 43.5747 -2635.0238 -218.2311 0.0000 0.0000 1141.6293 -172.0284 311.3788 -163.7021 -163.9219 311.3788 ENERGY: 354 428.8984 700.6804 365.1007 43.1187 -2633.4952 -219.2381 0.0000 0.0000 1143.5431 -171.3921 311.9009 -162.8761 -163.7936 311.9009 ENERGY: 355 420.7146 698.6218 365.4501 42.5507 -2634.0517 -220.6619 0.0000 0.0000 1155.1675 -172.2089 315.0714 -163.9906 -163.7345 315.0714 ENERGY: 356 413.2896 699.5467 365.8555 41.8816 -2636.9445 -222.4988 0.0000 0.0000 1165.5120 -173.3580 317.8929 -165.5507 -163.7691 317.8929 ENERGY: 357 421.6184 704.4744 366.3309 41.1544 -2641.5829 -224.4360 0.0000 0.0000 1159.1774 -173.2635 316.1651 -165.4496 -163.8042 316.1651 ENERGY: 358 443.4210 713.0604 366.8694 40.4311 -2646.7511 -226.2061 0.0000 0.0000 1137.1495 -172.0257 310.1570 -163.8081 -163.7795 310.1570 ENERGY: 359 462.0057 722.5888 367.4334 39.7750 -2651.0763 -227.8493 0.0000 0.0000 1115.9958 -171.1269 304.3873 -162.5943 -163.7489 304.3873 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 360 466.8914 729.0918 367.9737 39.2371 -2653.6231 -229.5385 0.0000 0.0000 1108.5863 -171.3813 302.3664 -162.8996 -163.7912 302.3664 ENERGY: 361 463.5683 729.8316 368.4651 38.8535 -2654.2745 -231.2856 0.0000 0.0000 1112.7470 -172.0946 303.5012 -163.8149 -163.8931 303.5012 ENERGY: 362 462.2160 724.9754 368.9217 38.6537 -2653.6807 -232.8869 0.0000 0.0000 1119.4818 -172.3190 305.3381 -164.0915 -163.9691 305.3381 ENERGY: 363 464.3616 717.0864 369.3774 38.6711 -2652.8344 -234.0948 0.0000 0.0000 1125.3282 -172.1046 306.9328 -163.8005 -163.9729 306.9328 ENERGY: 364 464.9525 709.1267 369.8756 38.9433 -2652.4761 -234.9154 0.0000 0.0000 1132.3999 -172.0935 308.8615 -163.7944 -163.9374 308.8615 ENERGY: 365 462.5275 702.9558 370.4464 39.4979 -2652.7013 -235.6526 0.0000 0.0000 1140.5120 -172.4143 311.0741 -164.2384 -163.9104 311.0741 ENERGY: 366 460.7935 699.4216 371.0898 40.3306 -2653.0145 -236.5474 0.0000 0.0000 1145.3121 -172.6142 312.3833 -164.5234 -163.8968 312.3833 ENERGY: 367 461.5388 699.1848 371.7802 41.3884 -2652.7060 -237.4814 0.0000 0.0000 1143.7998 -172.4954 311.9709 -164.3830 -163.8764 311.9709 ENERGY: 368 462.2583 702.7667 372.4548 42.5713 -2651.2576 -238.1456 0.0000 0.0000 1136.9826 -172.3695 310.1115 -164.2280 -163.8622 310.1115 ENERGY: 369 461.6667 709.6702 373.0354 43.7577 -2648.5766 -238.3534 0.0000 0.0000 1126.4376 -172.3624 307.2353 -164.2189 -163.8839 307.2353 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 370 461.7662 717.8482 373.4776 44.8437 -2644.9829 -238.1323 0.0000 0.0000 1113.0710 -172.1085 303.5896 -163.8686 -163.9157 303.5896 ENERGY: 371 461.8789 724.4618 373.7880 45.7733 -2641.0168 -237.6935 0.0000 0.0000 1101.2717 -171.5365 300.3713 -163.0899 -163.9094 300.3713 ENERGY: 372 456.1838 727.5032 374.0276 46.5434 -2637.2522 -237.2787 0.0000 0.0000 1098.9407 -171.3321 299.7356 -162.8050 -163.8753 299.7356 ENERGY: 373 442.2223 727.0130 374.2896 47.1873 -2634.2340 -236.8898 0.0000 0.0000 1108.4126 -171.9988 302.3190 -163.6900 -163.8745 302.3190 ENERGY: 374 428.1044 724.9148 374.6579 47.7494 -2632.4091 -236.3176 0.0000 0.0000 1120.4045 -172.8957 305.5898 -164.8922 -163.9203 305.5898 ENERGY: 375 424.5397 723.7459 375.1603 48.2670 -2631.9765 -235.4395 0.0000 0.0000 1122.7534 -172.9497 306.2305 -164.9773 -163.9495 306.2305 ENERGY: 376 430.4437 725.5204 375.7636 48.7674 -2632.7694 -234.3312 0.0000 0.0000 1114.4443 -172.1612 303.9642 -163.9395 -163.9109 303.9642 ENERGY: 377 433.2423 731.4266 376.4037 49.2768 -2634.3384 -233.1958 0.0000 0.0000 1105.5014 -171.6833 301.5250 -163.3097 -163.8525 301.5250 ENERGY: 378 425.5830 741.8688 377.0151 49.8253 -2636.2562 -232.2609 0.0000 0.0000 1102.0129 -172.2120 300.5735 -164.0144 -163.8632 300.5735 ENERGY: 379 415.7457 756.1934 377.5444 50.4394 -2638.4147 -231.6663 0.0000 0.0000 1097.2109 -172.9472 299.2638 -164.9924 -163.9401 299.2638 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 380 416.5097 772.2648 377.9620 51.1213 -2641.0247 -231.4398 0.0000 0.0000 1081.9404 -172.6663 295.0987 -164.6188 -163.9801 295.0987 ENERGY: 381 427.2685 786.5809 378.2774 51.8303 -2644.3109 -231.6261 0.0000 0.0000 1060.5360 -171.4439 289.2607 -162.9930 -163.9068 289.2607 ENERGY: 382 433.8193 795.4218 378.5319 52.4824 -2648.2310 -232.3143 0.0000 0.0000 1049.6490 -170.6410 286.2913 -161.9255 -163.7745 286.2913 ENERGY: 383 426.1724 796.6160 378.7680 52.9759 -2652.4486 -233.4435 0.0000 0.0000 1060.1961 -171.1637 289.1680 -162.6226 -163.7022 289.1680 ENERGY: 384 410.8925 790.6017 378.9926 53.2288 -2656.4344 -234.8242 0.0000 0.0000 1085.1754 -172.3675 295.9811 -164.2269 -163.7372 295.9811 ENERGY: 385 402.7088 779.8515 379.1679 53.2062 -2659.5805 -236.3615 0.0000 0.0000 1108.0553 -172.9524 302.2216 -165.0075 -163.8142 302.2216 ENERGY: 386 407.1632 767.2609 379.2344 52.9207 -2661.3897 -237.9959 0.0000 0.0000 1120.2828 -172.5238 305.5566 -164.4410 -163.8393 305.5566 ENERGY: 387 415.8055 755.0233 379.1612 52.4118 -2661.7033 -239.5296 0.0000 0.0000 1126.9265 -171.9046 307.3687 -163.6252 -163.7986 307.3687 ENERGY: 388 418.2526 744.6704 378.9775 51.7210 -2660.8127 -240.6977 0.0000 0.0000 1135.8918 -171.9971 309.8139 -163.7598 -163.7645 309.8139 ENERGY: 389 415.0980 737.4897 378.7588 50.8740 -2659.3723 -241.3464 0.0000 0.0000 1145.8113 -172.6870 312.5195 -164.6887 -163.7965 312.5195 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 390 416.2206 734.3799 378.5873 49.8760 -2658.0772 -241.5004 0.0000 0.0000 1147.4501 -173.0638 312.9665 -165.1995 -163.8609 312.9665 ENERGY: 391 427.6734 735.2383 378.5195 48.7247 -2657.2460 -241.3176 0.0000 0.0000 1135.8292 -172.5786 309.7969 -164.5631 -163.8752 309.7969 ENERGY: 392 443.6017 738.6211 378.5802 47.4340 -2656.6251 -240.9377 0.0000 0.0000 1117.6446 -171.6811 304.8370 -163.3777 -163.8122 304.8370 ENERGY: 393 452.3317 742.1619 378.7852 46.0583 -2655.5873 -240.3128 0.0000 0.0000 1105.3287 -171.2343 301.4779 -162.7920 -163.7202 301.4779 ENERGY: 394 448.5688 743.5929 379.1459 44.7019 -2653.5341 -239.2974 0.0000 0.0000 1105.2647 -171.5573 301.4604 -163.2308 -163.6670 301.4604 ENERGY: 395 437.8615 741.7443 379.6630 43.5081 -2650.2444 -237.8701 0.0000 0.0000 1113.1406 -172.1971 303.6086 -164.0881 -163.6813 303.6086 ENERGY: 396 429.7994 736.8704 380.3254 42.6292 -2646.0623 -236.0767 0.0000 0.0000 1120.0072 -172.5074 305.4815 -164.4986 -163.7415 305.4815 ENERGY: 397 428.7063 730.1197 381.1144 42.1894 -2641.8318 -233.8989 0.0000 0.0000 1121.2854 -172.3153 305.8301 -164.2308 -163.8051 305.8301 ENERGY: 398 431.6057 722.7346 381.9853 42.2486 -2638.5951 -231.3614 0.0000 0.0000 1119.3795 -172.0027 305.3102 -163.7968 -163.8528 305.3102 ENERGY: 399 433.8398 715.7955 382.8471 42.7742 -2637.2030 -228.6667 0.0000 0.0000 1118.6297 -171.9834 305.1057 -163.7543 -163.8938 305.1057 TIMING: 400 CPU: 7.13692, 0.0172174/step Wall: 8.14001, 0.0173617/step, 0.00048227 hours remaining, 8284 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 400 434.6024 710.4596 383.5659 43.6349 -2637.9853 -226.1197 0.0000 0.0000 1119.6147 -172.2274 305.3744 -164.0699 -163.9319 305.3744 WRITING EXTENDED SYSTEM TO RESTART 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 ENERGY: 401 436.3105 707.9474 384.0072 44.6288 -2640.5585 -224.0092 0.0000 0.0000 1119.2929 -172.3811 305.2866 -164.2791 -163.9419 305.2866 ENERGY: 402 440.1266 708.9410 384.0883 45.5374 -2643.9086 -222.5870 0.0000 0.0000 1115.5481 -172.2543 304.2652 -164.1298 -163.8980 304.2652 ENERGY: 403 444.1676 712.7967 383.8014 46.1855 -2646.8893 -221.9311 0.0000 0.0000 1109.8940 -171.9751 302.7231 -163.7875 -163.8068 302.7231 ENERGY: 404 445.7881 717.4062 383.1873 46.4778 -2648.8310 -221.8196 0.0000 0.0000 1106.0614 -171.7299 301.6777 -163.4925 -163.6972 301.6777 ENERGY: 405 443.7746 720.2196 382.2961 46.3993 -2649.8016 -221.8909 0.0000 0.0000 1107.3747 -171.6282 302.0359 -163.3764 -163.6223 302.0359 ENERGY: 406 438.4223 719.8272 381.1704 45.9896 -2650.3897 -221.8402 0.0000 0.0000 1115.0775 -171.7429 304.1369 -163.5253 -163.6277 304.1369 ENERGY: 407 431.4114 716.7644 379.8479 45.3130 -2651.3107 -221.4556 0.0000 0.0000 1127.3394 -172.0903 307.4813 -163.9624 -163.7220 307.4813 ENERGY: 408 426.2807 712.8100 378.3895 44.4494 -2653.0860 -220.6070 0.0000 0.0000 1139.2699 -172.4934 310.7353 -164.4638 -163.8696 310.7353 ENERGY: 409 427.0805 709.4750 376.9011 43.4992 -2655.8350 -219.2916 0.0000 0.0000 1145.5617 -172.6092 312.4514 -164.5865 -164.0037 312.4514 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 410 434.1524 707.2128 375.5201 42.5800 -2659.1160 -217.7069 0.0000 0.0000 1145.0725 -172.2852 312.3180 -164.1389 -164.0558 312.3180 ENERGY: 411 441.6701 705.9848 374.3915 41.8129 -2661.9041 -216.2689 0.0000 0.0000 1142.4356 -171.8782 311.5988 -163.6017 -164.0122 311.5988 ENERGY: 412 442.3582 706.1974 373.6313 41.3056 -2662.9218 -215.4363 0.0000 0.0000 1142.9176 -171.9479 311.7302 -163.7153 -163.9358 311.7302 ENERGY: 413 435.9127 708.6812 373.2765 41.1384 -2661.3284 -215.2952 0.0000 0.0000 1145.1083 -172.5066 312.3277 -164.4817 -163.9094 312.3277 ENERGY: 414 430.2334 713.6735 373.2665 41.3531 -2657.2956 -215.3781 0.0000 0.0000 1141.3099 -172.8373 311.2917 -164.9340 -163.9415 311.2917 ENERGY: 415 432.0136 719.9941 373.4736 41.9439 -2651.9852 -215.1036 0.0000 0.0000 1127.2888 -172.3748 307.4675 -164.3128 -163.9774 307.4675 ENERGY: 416 437.9689 725.4273 373.7641 42.8558 -2647.0047 -214.2048 0.0000 0.0000 1109.6792 -171.5143 302.6645 -163.1462 -163.9796 302.6645 ENERGY: 417 438.5851 728.1647 374.0420 43.9912 -2643.7517 -212.7270 0.0000 0.0000 1100.4847 -171.2110 300.1567 -162.7160 -163.9733 300.1567 ENERGY: 418 430.4434 728.0211 374.2612 45.2235 -2642.9037 -210.9724 0.0000 0.0000 1104.0930 -171.8339 301.1408 -163.5236 -164.0098 301.1408 ENERGY: 419 421.6564 726.2694 374.4119 46.4166 -2644.1976 -209.4989 0.0000 0.0000 1112.2575 -172.6846 303.3677 -164.6422 -164.0932 303.3677 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 420 422.8333 724.3474 374.4876 47.4456 -2646.5700 -208.9061 0.0000 0.0000 1113.5746 -172.7875 303.7269 -164.7700 -164.1621 303.7269 ENERGY: 421 433.9004 722.7687 374.4582 48.2153 -2648.6009 -209.5130 0.0000 0.0000 1106.7423 -172.0289 301.8634 -163.7550 -164.1465 301.8634 ENERGY: 422 443.0053 721.1626 374.2729 48.6721 -2649.1149 -211.3455 0.0000 0.0000 1102.0138 -171.3339 300.5737 -162.8337 -164.0492 300.5737 ENERGY: 423 439.8254 719.1900 373.8933 48.8083 -2647.7791 -214.1048 0.0000 0.0000 1108.5650 -171.6019 302.3606 -163.2065 -163.9530 302.3606 ENERGY: 424 427.9334 717.3687 373.3297 48.6568 -2645.3477 -216.9801 0.0000 0.0000 1122.4568 -172.5824 306.1496 -164.5379 -163.9219 306.1496 ENERGY: 425 421.3103 716.9483 372.6465 48.2758 -2643.2548 -219.1013 0.0000 0.0000 1129.9984 -173.1767 308.2065 -165.3493 -163.9580 308.2065 ENERGY: 426 428.7988 718.8731 371.9215 47.7308 -2642.8188 -220.0668 0.0000 0.0000 1122.8566 -172.7048 306.2586 -164.7156 -164.0177 306.2586 ENERGY: 427 444.2016 722.8443 371.2124 47.0820 -2644.5869 -219.9742 0.0000 0.0000 1107.5246 -171.6963 302.0768 -163.3380 -164.0679 302.0768 ENERGY: 428 453.5801 727.4517 370.5470 46.3803 -2648.1039 -219.2532 0.0000 0.0000 1098.0682 -171.3298 299.4976 -162.8002 -164.1270 299.4976 ENERGY: 429 451.6422 731.2281 369.9319 45.6675 -2652.1468 -218.4093 0.0000 0.0000 1100.0629 -172.0235 300.0417 -163.6843 -164.2142 300.0417 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 430 447.4334 733.5909 369.3650 44.9819 -2655.2992 -217.7469 0.0000 0.0000 1104.8086 -172.8662 301.3360 -164.7954 -164.2855 301.3360 ENERGY: 431 451.7301 734.8724 368.8528 44.3670 -2656.5671 -217.3102 0.0000 0.0000 1101.3147 -172.7404 300.3831 -164.6445 -164.2605 300.3831 ENERGY: 432 461.9489 735.6982 368.4182 43.8736 -2655.7165 -217.0799 0.0000 0.0000 1091.0526 -171.8049 297.5841 -163.4261 -164.1273 297.5841 ENERGY: 433 464.8055 736.5828 368.0793 43.5475 -2653.2428 -217.0540 0.0000 0.0000 1085.9463 -171.3354 296.1914 -162.8174 -163.9965 296.1914 ENERGY: 434 454.0855 737.9727 367.8240 43.4054 -2650.0714 -217.1138 0.0000 0.0000 1091.9054 -171.9923 297.8167 -163.6892 -163.9888 297.8167 ENERGY: 435 439.7933 740.1617 367.5882 43.4211 -2647.1065 -217.0753 0.0000 0.0000 1100.3181 -172.8994 300.1112 -164.8797 -164.0978 300.1112 ENERGY: 436 435.6451 742.8703 367.2982 43.5369 -2644.8382 -216.8450 0.0000 0.0000 1099.5109 -172.8218 299.8911 -164.7580 -164.1907 299.8911 ENERGY: 437 441.4076 745.0964 366.9140 43.6880 -2643.2244 -216.4612 0.0000 0.0000 1090.7042 -171.8754 297.4891 -163.4864 -164.1736 297.4891 ENERGY: 438 444.1771 745.6991 366.4351 43.8277 -2641.8475 -216.0451 0.0000 0.0000 1086.3813 -171.3724 296.3100 -162.8108 -164.1024 296.3100 ENERGY: 439 436.5988 744.3036 365.8919 43.9457 -2640.2505 -215.6944 0.0000 0.0000 1093.2188 -171.9861 298.1749 -163.6218 -164.0931 298.1749 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 440 426.3893 741.6818 365.3219 44.0710 -2638.2484 -215.3991 0.0000 0.0000 1103.3518 -172.8316 300.9387 -164.7396 -164.1600 300.9387 ENERGY: 441 424.4436 739.1745 364.7667 44.2540 -2636.0050 -215.1679 0.0000 0.0000 1105.7600 -172.7741 301.5955 -164.6568 -164.2083 301.5955 ENERGY: 442 429.7459 737.5907 364.2747 44.5361 -2633.9021 -215.2493 0.0000 0.0000 1100.9788 -172.0252 300.2915 -163.6579 -164.1749 300.2915 ENERGY: 443 432.6728 736.6753 363.9066 44.9216 -2632.4180 -216.0694 0.0000 0.0000 1098.5936 -171.7175 299.6409 -163.2519 -164.1054 299.6409 ENERGY: 444 430.0324 735.8392 363.7329 45.3675 -2632.0130 -217.8833 0.0000 0.0000 1102.7028 -172.2215 300.7617 -163.9295 -164.0785 300.7617 ENERGY: 445 428.8918 735.3762 363.8091 45.7898 -2632.9179 -220.5522 0.0000 0.0000 1106.8632 -172.7401 301.8964 -164.6222 -164.1088 301.8964 ENERGY: 446 434.9543 736.6272 364.1263 46.0800 -2634.9381 -223.6277 0.0000 0.0000 1104.1848 -172.5933 301.1659 -164.4186 -164.1506 301.1659 ENERGY: 447 444.1347 740.7827 364.5990 46.1333 -2637.4937 -226.6224 0.0000 0.0000 1096.3210 -172.1454 299.0210 -163.8066 -164.1706 299.0210 ENERGY: 448 449.2118 747.6558 365.0999 45.8758 -2639.9327 -229.1541 0.0000 0.0000 1089.1640 -172.0795 297.0690 -163.7051 -164.1799 297.0690 ENERGY: 449 449.9258 755.6457 365.5246 45.2852 -2641.8950 -230.9229 0.0000 0.0000 1084.1265 -172.3102 295.6950 -164.0076 -164.1836 295.6950 TIMING: 450 CPU: 7.99479, 0.0171574/step Wall: 9.05898, 0.0183793/step, 0.000255268 hours remaining, 8284 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 450 451.1231 762.7295 365.8327 44.4013 -2643.4272 -231.7493 0.0000 0.0000 1078.8435 -172.2463 294.2541 -163.9260 -164.1575 294.2541 ENERGY: 451 453.3889 767.5048 366.0519 43.3237 -2644.7684 -231.7070 0.0000 0.0000 1074.3397 -171.8663 293.0257 -163.4270 -164.0901 293.0257 ENERGY: 452 452.1903 769.5369 366.2417 42.1976 -2646.0645 -231.1296 0.0000 0.0000 1075.2051 -171.8225 293.2617 -163.3738 -164.0308 293.2617 ENERGY: 453 447.2088 768.9452 366.4307 41.1882 -2647.2816 -230.4042 0.0000 0.0000 1081.5695 -172.3435 294.9976 -164.0644 -164.0444 294.9976 ENERGY: 454 445.8652 765.8467 366.5708 40.4523 -2648.2803 -229.8420 0.0000 0.0000 1086.6903 -172.6970 296.3943 -164.5228 -164.1104 296.3943 ENERGY: 455 452.8660 760.4033 366.5533 40.1143 -2648.8459 -229.7731 0.0000 0.0000 1086.4382 -172.2439 296.3255 -163.9059 -164.1338 296.3255 ENERGY: 456 460.6797 753.4343 366.2817 40.2481 -2648.6819 -230.5333 0.0000 0.0000 1087.0066 -171.5647 296.4805 -162.9940 -164.0801 296.4805 ENERGY: 457 457.6712 746.6694 365.7421 40.8650 -2647.5413 -232.1328 0.0000 0.0000 1096.9376 -171.7887 299.1892 -163.2896 -164.0395 299.1892 ENERGY: 458 444.9560 741.9605 365.0233 41.9053 -2645.4873 -233.9583 0.0000 0.0000 1112.7137 -172.8870 303.4921 -164.7472 -164.1027 303.4921 ENERGY: 459 437.2456 740.0580 364.2730 43.2424 -2642.9366 -235.0887 0.0000 0.0000 1119.7147 -173.4916 305.4017 -165.5427 -164.2225 305.4017 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 460 443.7720 740.2273 363.6253 44.7064 -2640.3470 -234.9610 0.0000 0.0000 1110.2505 -172.7264 302.8203 -164.5137 -164.2654 302.8203 ENERGY: 461 454.8894 741.0735 363.1490 46.1226 -2637.8736 -233.6354 0.0000 0.0000 1094.7733 -171.5011 298.5989 -162.8799 -164.1790 298.5989 ENERGY: 462 454.1590 741.6136 362.8378 47.3465 -2635.3096 -231.6305 0.0000 0.0000 1089.6040 -171.3791 297.1890 -162.7267 -164.0616 297.1890 ENERGY: 463 440.7107 741.5007 362.6494 48.2833 -2632.3408 -229.6287 0.0000 0.0000 1096.3640 -172.4615 299.0328 -164.1853 -164.0258 299.0328 ENERGY: 464 431.3052 740.3893 362.5373 48.8896 -2628.8976 -228.2195 0.0000 0.0000 1100.7908 -173.2049 300.2402 -165.1924 -164.0542 300.2402 ENERGY: 465 438.3965 737.3896 362.4617 49.1636 -2625.2776 -227.7990 0.0000 0.0000 1093.1890 -172.4761 298.1668 -164.2332 -164.0303 298.1668 ENERGY: 466 453.2361 731.4673 362.3957 49.1304 -2621.9363 -228.6955 0.0000 0.0000 1083.2633 -171.1391 295.4596 -162.4577 -163.9116 295.4596 ENERGY: 467 456.9648 722.6121 362.3279 48.8346 -2619.2408 -231.0443 0.0000 0.0000 1088.5629 -170.9829 296.9050 -162.2515 -163.8019 296.9050 ENERGY: 468 445.3673 712.6035 362.2631 48.3401 -2617.4613 -234.3215 0.0000 0.0000 1110.8688 -172.3399 302.9890 -164.0617 -163.8161 302.9890 ENERGY: 469 434.5531 704.3440 362.2343 47.7285 -2616.8102 -237.4730 0.0000 0.0000 1131.8035 -173.6199 308.6989 -165.7713 -163.9300 308.6989 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 470 440.1452 700.1335 362.3087 47.0887 -2617.3032 -239.6656 0.0000 0.0000 1133.9466 -173.3462 309.2834 -165.4117 -164.0074 309.2834 ENERGY: 471 457.0835 700.5155 362.5511 46.5035 -2618.5833 -240.6832 0.0000 0.0000 1120.6187 -171.9943 305.6482 -163.6175 -163.9595 305.6482 ENERGY: 472 466.1135 704.6770 362.9987 46.0377 -2620.0124 -240.7631 0.0000 0.0000 1109.5917 -171.3569 302.6406 -162.7757 -163.8630 302.6406 ENERGY: 473 458.7462 711.5892 363.6478 45.7307 -2621.0225 -240.2170 0.0000 0.0000 1109.3037 -172.2218 302.5621 -163.9272 -163.8717 302.5621 ENERGY: 474 448.1810 720.5098 364.4472 45.5937 -2621.3831 -239.2631 0.0000 0.0000 1108.5942 -173.3203 302.3686 -165.3762 -164.0099 302.3686 ENERGY: 475 451.3567 730.5432 365.3158 45.6126 -2621.1505 -238.2129 0.0000 0.0000 1093.5186 -173.0165 298.2567 -164.9485 -164.1324 298.2567 ENERGY: 476 465.6798 740.1873 366.1748 45.7570 -2620.5007 -237.5721 0.0000 0.0000 1068.7330 -171.5408 291.4964 -162.9638 -164.1073 291.4964 ENERGY: 477 472.0003 747.6840 366.9629 45.9897 -2619.7382 -237.8226 0.0000 0.0000 1054.1900 -170.7339 287.5298 -161.8869 -163.9713 287.5298 ENERGY: 478 460.4430 751.8566 367.6364 46.2765 -2619.4102 -239.1066 0.0000 0.0000 1060.7081 -171.5961 289.3077 -163.0515 -163.8719 289.3077 ENERGY: 479 444.0639 752.6207 368.1825 46.5962 -2620.1317 -241.0911 0.0000 0.0000 1076.8233 -172.9362 293.7031 -164.8623 -163.8661 293.7031 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 480 441.4133 750.8124 368.6354 46.9450 -2622.0976 -243.1704 0.0000 0.0000 1084.4286 -173.0334 295.7774 -165.0150 -163.8728 295.7774 ENERGY: 481 452.1112 747.5640 369.0762 47.3265 -2624.7552 -244.7964 0.0000 0.0000 1081.4954 -171.9784 294.9774 -163.6219 -163.8193 294.9774 ENERGY: 482 458.9731 743.7747 369.6030 47.7281 -2627.0462 -245.7068 0.0000 0.0000 1081.2467 -171.4274 294.9095 -162.8873 -163.7609 294.9095 ENERGY: 483 452.4669 740.1573 370.2852 48.1036 -2628.0581 -245.9409 0.0000 0.0000 1090.7960 -172.1900 297.5141 -163.8930 -163.8002 297.5141 ENERGY: 484 442.4354 737.6235 371.1512 48.3757 -2627.5411 -245.6771 0.0000 0.0000 1100.5157 -173.1167 300.1652 -165.1137 -163.9241 300.1652 ENERGY: 485 441.6741 737.2453 372.1997 48.4565 -2625.8762 -245.1751 0.0000 0.0000 1098.6228 -172.8529 299.6488 -164.7507 -164.0076 299.6488 ENERGY: 486 446.7798 739.6229 373.4087 48.2713 -2623.6786 -244.8031 0.0000 0.0000 1088.5801 -171.8190 296.9097 -163.3706 -163.9720 296.9097 ENERGY: 487 444.3343 744.3149 374.7322 47.7758 -2621.5797 -244.8825 0.0000 0.0000 1083.7981 -171.5069 295.6054 -162.9686 -163.8695 295.6054 ENERGY: 488 432.0799 749.9071 376.0922 46.9676 -2620.2736 -245.4328 0.0000 0.0000 1088.4119 -172.2476 296.8638 -163.9854 -163.7948 296.8638 ENERGY: 489 422.8230 754.6919 377.3958 45.8897 -2620.4153 -246.0554 0.0000 0.0000 1092.8783 -172.7920 298.0820 -164.7466 -163.7549 298.0820 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 490 425.4514 757.5173 378.5625 44.6238 -2622.2228 -246.1074 0.0000 0.0000 1089.8962 -172.2790 297.2687 -164.0928 -163.6911 297.2687 ENERGY: 491 432.1751 758.2460 379.5361 43.2735 -2625.2224 -245.0727 0.0000 0.0000 1085.4975 -171.5669 296.0690 -163.1599 -163.6112 296.0690 ENERGY: 492 431.5327 757.4650 380.2789 41.9415 -2628.5422 -242.8380 0.0000 0.0000 1088.2859 -171.8761 296.8295 -163.5715 -163.6107 296.8295 ENERGY: 493 427.0536 755.7067 380.7585 40.7132 -2631.5655 -239.6309 0.0000 0.0000 1094.1548 -172.8097 298.4302 -164.7987 -163.7344 298.4302 ENERGY: 494 432.0224 752.9748 380.9419 39.6488 -2634.2634 -235.7612 0.0000 0.0000 1091.5743 -172.8625 297.7264 -164.8407 -163.8833 297.7264 ENERGY: 495 447.4317 749.0363 380.7907 38.7884 -2636.8455 -231.5680 0.0000 0.0000 1080.5811 -171.7852 294.7280 -163.3753 -163.9333 294.7280 ENERGY: 496 457.7640 743.9914 380.2546 38.1624 -2639.2601 -227.5059 0.0000 0.0000 1075.4580 -171.1355 293.3307 -162.4879 -163.9022 293.3307 ENERGY: 497 453.2847 738.3099 379.2791 37.7983 -2641.2297 -224.0267 0.0000 0.0000 1084.6305 -171.9539 295.8325 -163.5717 -163.9024 295.8325 ENERGY: 498 445.5296 732.3203 377.8299 37.7163 -2642.6680 -221.3829 0.0000 0.0000 1097.6057 -173.0490 299.3715 -165.0408 -163.9483 299.3715 ENERGY: 499 450.4910 725.9822 375.9187 37.9216 -2643.7752 -219.6602 0.0000 0.0000 1100.4286 -172.6934 300.1414 -164.5928 -163.9151 300.1414 TIMING: 500 CPU: 8.84566, 0.0170174/step Wall: 9.91855, 0.0171914/step, 0 hours remaining, 8284 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 500 463.1995 719.4515 373.6156 38.4025 -2644.7553 -218.8009 0.0000 0.0000 1097.5543 -171.3328 299.3574 -162.8150 -163.7444 299.3574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 ========================================== WallClock: 10.474131 CPUTime: 8.929643 Memory: 8284 kB