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 echo.conf TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ../02_quencha/quench0.2.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 700 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: INITIAL TEMPERATURE 0 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 quench0.2.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME quench0.2 Info: RESTART FILENAME quench0.2.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 1192661678 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 ../02_quencha/quench0.2.restart.coor Info: FIRST TIMESTEP 700 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 0 0 0 Info: LARGEST PATCH (1) HAS 182 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 600 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 700 244.5605 475.2069 322.9125 27.8291 -2672.5021 -254.1423 0.0000 0.0000 0.0000 -1856.1356 0.0000 -1852.0485 -1852.0485 0.0000 OPENING EXTENDED SYSTEM TRAJECTORY FILE ENERGY: 701 212.8723 463.4732 322.2557 27.4454 -2673.3311 -254.9267 0.0000 0.0000 43.3395 -1858.8717 11.8208 -1855.6967 -1852.2766 11.8208 ENERGY: 702 153.2309 432.5388 320.3737 26.3459 -2675.6164 -256.9437 0.0000 0.0000 136.1143 -1863.9565 37.1251 -1862.4758 -1852.9154 37.1251 ENERGY: 703 129.0731 392.5514 317.5083 24.6742 -2678.7522 -259.4524 0.0000 0.0000 208.5460 -1865.8515 56.8808 -1865.0011 -1853.6748 56.8808 ENERGY: 704 156.6586 354.0624 313.9994 22.6376 -2681.8365 -261.8055 0.0000 0.0000 233.0386 -1863.2453 63.5612 -1861.5241 -1854.1711 63.5612 ENERGY: 705 189.6825 324.3821 310.2248 20.4726 -2684.0194 -263.6840 0.0000 0.0000 242.6994 -1860.2419 66.1962 -1857.5171 -1854.3871 66.1962 ENERGY: 706 179.3170 307.6355 306.5446 18.4120 -2684.9318 -264.9491 0.0000 0.0000 277.0181 -1860.9538 75.5565 -1858.4635 -1854.6500 75.5565 ENERGY: 707 133.1298 306.2259 303.2520 16.6566 -2684.8338 -265.4231 0.0000 0.0000 326.4716 -1864.5210 89.0450 -1863.2183 -1855.1897 89.0450 ENERGY: 708 103.0252 320.5796 300.5389 15.3540 -2684.3479 -264.9453 0.0000 0.0000 343.2888 -1866.5067 93.6318 -1865.8684 -1855.8501 93.6318 ENERGY: 709 122.2453 347.0731 298.4817 14.5870 -2684.0333 -263.6488 0.0000 0.0000 300.9018 -1864.3933 82.0708 -1863.0565 -1856.2835 82.0708 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 710 168.7557 377.1850 297.0515 14.3710 -2684.1346 -262.0970 0.0000 0.0000 228.5339 -1860.3345 62.3325 -1857.6507 -1856.3525 62.3325 ENERGY: 711 193.4413 400.3820 296.1438 14.6607 -2684.5734 -261.0520 0.0000 0.0000 182.6062 -1858.3914 49.8058 -1855.0625 -1856.2643 49.8058 ENERGY: 712 174.5468 409.3792 295.6199 15.3611 -2685.0409 -261.0253 0.0000 0.0000 191.0891 -1860.0702 52.1195 -1857.3007 -1856.3296 52.1195 ENERGY: 713 136.9696 403.5584 295.3491 16.3439 -2685.1220 -262.0146 0.0000 0.0000 231.7573 -1863.1583 63.2117 -1861.4175 -1856.6495 63.2117 ENERGY: 714 121.3373 387.8312 295.2323 17.4646 -2684.5052 -263.6442 0.0000 0.0000 261.8146 -1864.4695 71.4098 -1863.1657 -1857.0569 71.4098 ENERGY: 715 141.1744 368.5339 295.2035 18.5800 -2683.2396 -265.4931 0.0000 0.0000 262.1561 -1863.0848 71.5029 -1861.3195 -1857.3232 71.5029 ENERGY: 716 172.1221 350.3371 295.2166 19.5645 -2681.8170 -267.2770 0.0000 0.0000 250.9230 -1860.9306 68.4391 -1858.4464 -1857.3961 68.4391 ENERGY: 717 180.0977 336.2476 295.2335 20.3240 -2680.9468 -268.8032 0.0000 0.0000 257.2783 -1860.5688 70.1725 -1857.9610 -1857.4397 70.1725 ENERGY: 718 157.4785 329.0541 295.2145 20.8047 -2681.1776 -269.8467 0.0000 0.0000 285.9440 -1862.5286 77.9911 -1860.5691 -1857.6492 77.9911 ENERGY: 719 130.7669 331.2823 295.1116 20.9955 -2682.6515 -270.1681 0.0000 0.0000 309.9325 -1864.7309 84.5339 -1863.5007 -1858.0283 84.5339 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 720 131.9818 343.0580 294.8688 20.9220 -2685.1221 -269.7026 0.0000 0.0000 299.3687 -1864.6256 81.6527 -1863.3588 -1858.3659 81.6527 ENERGY: 721 163.0582 360.3139 294.4291 20.6371 -2688.1430 -268.7171 0.0000 0.0000 256.4262 -1861.9955 69.9401 -1859.8541 -1858.4530 69.9401 ENERGY: 722 191.7806 376.0166 293.7501 20.2081 -2691.2753 -267.7119 0.0000 0.0000 217.8153 -1859.4163 59.4090 -1856.4185 -1858.3164 59.4090 ENERGY: 723 185.9466 384.1244 292.8240 19.7060 -2694.2470 -267.0710 0.0000 0.0000 219.1201 -1859.5968 59.7649 -1856.6613 -1858.2069 59.7649 ENERGY: 724 149.7712 382.9942 291.6956 19.1976 -2697.0479 -266.7688 0.0000 0.0000 257.8097 -1862.3484 70.3175 -1860.3308 -1858.3377 70.3175 ENERGY: 725 121.1232 375.2957 290.4653 18.7405 -2699.9162 -266.4652 0.0000 0.0000 296.0769 -1864.6797 80.7548 -1863.4392 -1858.6568 80.7548 ENERGY: 726 130.5115 364.9687 289.2717 18.3787 -2703.1921 -265.8507 0.0000 0.0000 301.8135 -1864.0987 82.3195 -1862.6637 -1858.9093 82.3195 ENERGY: 727 166.9450 354.5612 288.2620 18.1398 -2707.0938 -264.8458 0.0000 0.0000 282.5971 -1861.4346 77.0782 -1859.1092 -1858.9284 77.0782 ENERGY: 728 189.8676 345.3125 287.5605 18.0361 -2711.5280 -263.5218 0.0000 0.0000 274.3654 -1859.9077 74.8330 -1857.0678 -1858.8281 74.8330 ENERGY: 729 174.6710 338.9297 287.2442 18.0674 -2716.0449 -261.9207 0.0000 0.0000 297.6230 -1861.4304 81.1765 -1859.0890 -1858.8697 81.1765 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 730 140.3998 338.1612 287.3237 18.2226 -2719.9945 -260.0061 0.0000 0.0000 331.5347 -1864.3587 90.4259 -1862.9845 -1859.1517 90.4259 ENERGY: 731 127.7718 344.9198 287.7380 18.4820 -2722.8246 -257.7986 0.0000 0.0000 336.4006 -1865.3109 91.7531 -1864.2500 -1859.4818 91.7531 ENERGY: 732 152.1922 357.8206 288.3657 18.8196 -2724.3483 -255.5347 0.0000 0.0000 299.6506 -1863.0342 81.7296 -1861.2165 -1859.5846 81.7296 ENERGY: 733 185.5101 372.0627 289.0527 19.2060 -2724.8098 -253.6495 0.0000 0.0000 252.7066 -1859.9212 68.9256 -1857.0706 -1859.4139 68.9256 ENERGY: 734 188.0866 382.2993 289.6487 19.6117 -2724.7242 -252.5250 0.0000 0.0000 238.2291 -1859.3737 64.9769 -1856.3443 -1859.2115 64.9769 ENERGY: 735 155.1095 385.9496 290.0424 20.0087 -2724.6329 -252.2112 0.0000 0.0000 263.7992 -1861.9345 71.9511 -1859.7612 -1859.2390 71.9511 ENERGY: 736 123.6011 383.9186 290.1830 20.3705 -2724.9036 -252.4234 0.0000 0.0000 294.6342 -1864.6197 80.3613 -1863.3444 -1859.4873 80.3613 ENERGY: 737 130.6322 378.4695 290.0810 20.6727 -2725.5951 -252.8103 0.0000 0.0000 294.2365 -1864.3136 80.2529 -1862.9396 -1859.6937 80.2529 ENERGY: 738 169.9492 370.9069 289.7936 20.8970 -2726.4070 -253.2099 0.0000 0.0000 266.6718 -1861.3984 72.7346 -1859.0538 -1859.6505 72.7346 ENERGY: 739 197.8472 361.5491 289.4055 21.0353 -2726.8029 -253.6732 0.0000 0.0000 251.2633 -1859.3757 68.5320 -1856.3532 -1859.4547 68.5320 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 740 183.0047 351.5705 289.0092 21.0940 -2726.3392 -254.2365 0.0000 0.0000 275.1161 -1860.7812 75.0378 -1858.2188 -1859.4011 75.0378 ENERGY: 741 142.8074 344.0416 288.6864 21.0923 -2725.0082 -254.6945 0.0000 0.0000 318.9535 -1864.1215 86.9944 -1862.6630 -1859.6319 86.9944 ENERGY: 742 123.0609 342.4014 288.4894 21.0558 -2723.2992 -254.7232 0.0000 0.0000 337.4542 -1865.5608 92.0405 -1864.5763 -1859.9571 92.0405 ENERGY: 743 144.5655 347.6144 288.4293 21.0090 -2721.9082 -254.2611 0.0000 0.0000 311.1023 -1863.4488 84.8530 -1861.7604 -1860.0696 84.8530 ENERGY: 744 179.7834 356.9994 288.4762 20.9688 -2721.3555 -253.6478 0.0000 0.0000 268.5148 -1860.2607 73.2373 -1857.5135 -1859.8990 73.2373 ENERGY: 745 186.7622 366.1068 288.5753 20.9403 -2721.7842 -253.3093 0.0000 0.0000 253.0892 -1859.6197 69.0300 -1856.6630 -1859.6847 69.0300 ENERGY: 746 158.8880 371.8004 288.6742 20.9173 -2722.9581 -253.3415 0.0000 0.0000 273.9866 -1862.0331 74.7297 -1859.8844 -1859.6872 74.7297 ENERGY: 747 131.2814 373.5297 288.7462 20.8852 -2724.3483 -253.4722 0.0000 0.0000 298.9230 -1864.4550 81.5311 -1863.1170 -1859.8923 81.5311 ENERGY: 748 138.0027 371.9623 288.7997 20.8257 -2725.2933 -253.4005 0.0000 0.0000 295.0839 -1864.0195 80.4840 -1862.5390 -1860.0500 80.4840 ENERGY: 749 172.1888 367.1260 288.8737 20.7199 -2725.2814 -253.0719 0.0000 0.0000 268.1020 -1861.3429 73.1247 -1858.9707 -1859.9811 73.1247 Info: Initial time: 1 CPUs 0.0171252 s/step 0.198209 days/ns 8032 kB memory TIMING: 750 CPU: 0.878867, 0.0170374/step Wall: 1.14065, 0.0204621/step, 0.00312615 hours remaining, 8032 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 750 195.0104 358.5244 289.0252 20.5522 -2724.2730 -252.5899 0.0000 0.0000 254.1341 -1859.6166 69.3150 -1856.6662 -1859.7821 69.3150 ENERGY: 751 180.5458 347.0729 289.3138 20.3143 -2722.8172 -251.9431 0.0000 0.0000 276.6668 -1860.8467 75.4607 -1858.3006 -1859.7053 75.4607 ENERGY: 752 144.0869 336.2832 289.7848 20.0097 -2721.8151 -250.9393 0.0000 0.0000 318.9013 -1863.6885 86.9802 -1862.0839 -1859.8703 86.9802 ENERGY: 753 123.8010 330.7346 290.4525 19.6537 -2722.0734 -249.4325 0.0000 0.0000 341.7612 -1865.1030 93.2152 -1863.9670 -1860.1343 93.2152 ENERGY: 754 138.8663 332.8681 291.2905 19.2709 -2723.9330 -247.5808 0.0000 0.0000 325.5101 -1863.7079 88.7827 -1862.1084 -1860.2534 88.7827 ENERGY: 755 170.5004 341.1894 292.2360 18.8917 -2727.1313 -245.8598 0.0000 0.0000 289.0316 -1861.1420 78.8332 -1858.6914 -1860.1441 78.8332 ENERGY: 756 184.4922 351.6679 293.2064 18.5502 -2730.9033 -244.7732 0.0000 0.0000 267.5989 -1860.1609 72.9875 -1857.3866 -1859.9626 72.9875 ENERGY: 757 168.8692 360.8134 294.1228 18.2819 -2734.2635 -244.5139 0.0000 0.0000 275.0447 -1861.6454 75.0183 -1859.3671 -1859.9219 75.0183 ENERGY: 758 145.7014 367.3370 294.9297 18.1184 -2736.3925 -244.9203 0.0000 0.0000 291.5022 -1863.7241 79.5071 -1862.1395 -1860.0581 79.5071 ENERGY: 759 145.0367 371.1906 295.6041 18.0819 -2736.9912 -245.7224 0.0000 0.0000 288.8960 -1863.9042 78.7963 -1862.3814 -1860.1985 78.7963 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 760 170.1715 371.8310 296.1515 18.1809 -2736.4213 -246.7481 0.0000 0.0000 264.9439 -1861.8906 72.2633 -1859.6984 -1860.1623 72.2633 ENERGY: 761 193.1838 368.1988 296.5966 18.4092 -2735.5309 -247.9020 0.0000 0.0000 247.0687 -1859.9759 67.3879 -1857.1455 -1859.9735 67.3879 ENERGY: 762 186.4892 360.5342 296.9733 18.7482 -2735.2589 -249.0357 0.0000 0.0000 261.0755 -1860.4742 71.2082 -1857.8069 -1859.8464 71.2082 ENERGY: 763 155.1434 351.7143 297.3165 19.1696 -2736.2271 -249.9145 0.0000 0.0000 299.7777 -1863.0201 81.7642 -1861.1956 -1859.9473 81.7642 ENERGY: 764 132.3214 346.1381 297.6509 19.6363 -2738.4875 -250.3419 0.0000 0.0000 328.1998 -1864.8828 89.5163 -1863.6727 -1860.1985 89.5163 ENERGY: 765 142.0626 346.8299 297.9802 20.1024 -2741.4879 -250.3405 0.0000 0.0000 320.7949 -1864.0584 87.4967 -1862.5692 -1860.3585 87.4967 ENERGY: 766 172.0203 353.4234 298.2810 20.5144 -2744.2679 -250.2057 0.0000 0.0000 288.6640 -1861.5705 78.7330 -1859.2512 -1860.2918 78.7330 ENERGY: 767 187.9738 362.8706 298.5063 20.8172 -2745.8440 -250.2996 0.0000 0.0000 265.7364 -1860.2393 72.4795 -1857.4773 -1860.1126 72.4795 ENERGY: 768 172.9196 371.9494 298.5952 20.9625 -2745.6321 -250.7242 0.0000 0.0000 270.5383 -1861.3914 73.7892 -1859.0156 -1860.0384 73.7892 ENERGY: 769 145.1773 378.9454 298.4903 20.9174 -2743.6706 -251.2410 0.0000 0.0000 287.9456 -1863.4356 78.5370 -1861.7442 -1860.1364 78.5370 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 770 135.7651 383.1696 298.1543 20.6728 -2740.5374 -251.5241 0.0000 0.0000 290.4255 -1863.8742 79.2134 -1862.3331 -1860.2621 79.2134 ENERGY: 771 152.8844 383.6242 297.5822 20.2462 -2737.0779 -251.4065 0.0000 0.0000 271.9378 -1862.2096 74.1709 -1860.1178 -1860.2415 74.1709 ENERGY: 772 174.1281 378.9877 296.8074 19.6815 -2734.1102 -250.8822 0.0000 0.0000 254.9938 -1860.3939 69.5494 -1857.6994 -1860.0756 69.5494 ENERGY: 773 173.1967 369.2454 295.9001 19.0432 -2732.1675 -249.9805 0.0000 0.0000 264.2249 -1860.5377 72.0672 -1857.8901 -1859.9419 72.0672 ENERGY: 774 149.5509 357.0708 294.9503 18.4080 -2731.3174 -248.7069 0.0000 0.0000 297.4557 -1862.5887 81.1309 -1860.6188 -1860.0007 81.1309 ENERGY: 775 128.5740 347.0305 294.0397 17.8525 -2731.1525 -247.1046 0.0000 0.0000 326.3232 -1864.4373 89.0045 -1863.0744 -1860.2190 89.0045 ENERGY: 776 133.3818 342.8715 293.2146 17.4403 -2731.0276 -245.3646 0.0000 0.0000 325.2969 -1864.1871 88.7246 -1862.7319 -1860.4009 88.7246 ENERGY: 777 159.3866 345.2248 292.4763 17.2116 -2730.4333 -243.8499 0.0000 0.0000 297.8303 -1862.1536 81.2331 -1860.0157 -1860.3904 81.2331 ENERGY: 778 178.9640 351.7772 291.7906 17.1800 -2729.2484 -242.9568 0.0000 0.0000 271.9679 -1860.5255 74.1791 -1857.8446 -1860.2321 74.1791 ENERGY: 779 171.4394 359.5162 291.1085 17.3374 -2727.7197 -242.8955 0.0000 0.0000 270.2009 -1861.0128 73.6972 -1858.4969 -1860.1163 73.6972 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 780 146.1170 366.6570 290.3856 17.6616 -2726.2715 -243.5833 0.0000 0.0000 286.0859 -1862.9477 78.0298 -1861.0814 -1860.1638 78.0298 ENERGY: 781 132.3638 372.5120 289.5937 18.1222 -2725.3306 -244.7458 0.0000 0.0000 293.5017 -1863.9829 80.0524 -1862.4677 -1860.2911 80.0524 ENERGY: 782 146.4414 376.0741 288.7256 18.6821 -2725.2065 -246.1235 0.0000 0.0000 278.6362 -1862.7706 75.9979 -1860.8571 -1860.3101 75.9979 ENERGY: 783 172.2341 375.5408 287.7975 19.2979 -2725.9868 -247.5885 0.0000 0.0000 258.0736 -1860.6314 70.3895 -1858.0084 -1860.1560 70.3895 ENERGY: 784 179.2355 369.7677 286.8509 19.9206 -2727.4771 -249.0738 0.0000 0.0000 260.6477 -1860.1285 71.0915 -1857.3377 -1859.9804 71.0915 ENERGY: 785 158.2860 360.1544 285.9488 20.5014 -2729.2694 -250.4299 0.0000 0.0000 292.7663 -1862.0423 79.8519 -1859.8848 -1859.9877 79.8519 ENERGY: 786 133.0769 350.6446 285.1625 20.9967 -2730.9212 -251.4083 0.0000 0.0000 328.1166 -1864.3322 89.4937 -1862.9295 -1860.1949 89.4937 ENERGY: 787 132.7311 345.3778 284.5518 21.3721 -2732.1098 -251.8362 0.0000 0.0000 335.4477 -1864.4656 91.4932 -1863.0990 -1860.4002 91.4932 ENERGY: 788 157.4619 346.0452 284.1493 21.6039 -2732.6603 -251.8092 0.0000 0.0000 312.8067 -1862.4025 85.3179 -1860.3434 -1860.4102 85.3179 ENERGY: 789 178.4197 351.3743 283.9566 21.6791 -2732.4926 -251.6506 0.0000 0.0000 288.1025 -1860.6109 78.5798 -1857.9546 -1860.2567 78.5798 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 790 171.8334 358.9314 283.9500 21.5956 -2731.5931 -251.6288 0.0000 0.0000 285.8130 -1861.0985 77.9554 -1858.6084 -1860.1431 77.9554 ENERGY: 791 146.4472 367.0622 284.0910 21.3605 -2730.0361 -251.7396 0.0000 0.0000 299.7253 -1863.0895 81.7499 -1861.2693 -1860.1959 81.7499 ENERGY: 792 132.2940 374.9546 284.3345 20.9889 -2727.9884 -251.8047 0.0000 0.0000 303.1407 -1864.0804 82.6815 -1862.5986 -1860.3238 82.6815 ENERGY: 793 145.4967 381.2491 284.6364 20.5029 -2725.6701 -251.7280 0.0000 0.0000 282.6752 -1862.8377 77.0995 -1860.9495 -1860.3406 77.0995 ENERGY: 794 170.5957 383.4272 284.9607 19.9320 -2723.3168 -251.5742 0.0000 0.0000 255.2336 -1860.7418 69.6148 -1858.1605 -1860.1887 69.6148 ENERGY: 795 179.1647 379.2627 285.2862 19.3145 -2721.1771 -251.4189 0.0000 0.0000 249.4535 -1860.1144 68.0383 -1857.3254 -1860.0059 68.0383 ENERGY: 796 161.7372 369.0717 285.6126 18.6973 -2719.5046 -251.1951 0.0000 0.0000 273.9401 -1861.6408 74.7170 -1859.3571 -1859.9754 74.7170 ENERGY: 797 137.4314 356.3230 285.9576 18.1346 -2718.4962 -250.7240 0.0000 0.0000 307.6626 -1863.7109 83.9148 -1862.1096 -1860.1300 83.9148 ENERGY: 798 132.1828 345.6956 286.3452 17.6830 -2718.1933 -249.9132 0.0000 0.0000 321.9982 -1864.2018 87.8248 -1862.7557 -1860.3177 87.8248 ENERGY: 799 150.2100 340.2473 286.7896 17.3929 -2718.4149 -248.9438 0.0000 0.0000 309.9892 -1862.7297 84.5494 -1860.7875 -1860.3624 84.5494 Info: Initial time: 1 CPUs 0.0173143 s/step 0.200397 days/ns 8180 kB memory TIMING: 800 CPU: 1.74274, 0.0172774/step Wall: 2.17305, 0.020648/step, 0.00286778 hours remaining, 8180 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 800 169.5355 340.2397 287.2892 17.2986 -2718.7955 -248.2350 0.0000 0.0000 291.6292 -1861.0384 79.5417 -1858.5317 -1860.2500 79.5417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES ENERGY: 801 166.5235 344.3572 287.8300 17.4091 -2718.9476 -248.1598 0.0000 0.0000 289.8967 -1861.0909 79.0692 -1858.6050 -1860.1378 79.0692 ENERGY: 802 142.9986 351.5266 288.3927 17.7042 -2718.6666 -248.7997 0.0000 0.0000 304.0068 -1862.8373 82.9177 -1860.9403 -1860.1692 82.9177 ENERGY: 803 125.3085 361.1545 288.9539 18.1373 -2718.0505 -249.9965 0.0000 0.0000 310.3182 -1864.1746 84.6392 -1862.7324 -1860.3040 84.6392 ENERGY: 804 134.7241 371.7800 289.4867 18.6441 -2717.4566 -251.5457 0.0000 0.0000 291.0377 -1863.3296 79.3804 -1861.6149 -1860.3601 79.3804 ENERGY: 805 162.1537 380.2363 289.9650 19.1561 -2717.3146 -253.2873 0.0000 0.0000 258.0486 -1861.0422 70.3826 -1858.5716 -1860.2300 70.3826 ENERGY: 806 177.6362 382.9339 290.3726 19.6133 -2717.9032 -255.0672 0.0000 0.0000 242.5519 -1859.8625 66.1559 -1857.0007 -1860.0223 66.1559 ENERGY: 807 165.0990 378.4001 290.7097 19.9720 -2719.1998 -256.6605 0.0000 0.0000 260.5070 -1861.1726 71.0532 -1858.7454 -1859.9482 71.0532 ENERGY: 808 141.2694 368.5896 290.9930 20.2074 -2720.8511 -257.7842 0.0000 0.0000 294.0977 -1863.4780 80.2150 -1861.8149 -1860.0773 80.2150 ENERGY: 809 135.2772 357.5656 291.2452 20.3097 -2722.2631 -258.2480 0.0000 0.0000 311.9446 -1864.1689 85.0828 -1862.7311 -1860.2572 85.0828 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 810 153.4460 348.7958 291.4800 20.2776 -2722.8052 -258.1236 0.0000 0.0000 304.2714 -1862.6580 82.9899 -1860.7123 -1860.2977 82.9899 ENERGY: 811 172.3720 343.6278 291.6922 20.1162 -2722.0789 -257.7230 0.0000 0.0000 290.9920 -1861.0018 79.3679 -1858.5010 -1860.1938 79.3679 ENERGY: 812 168.1679 342.0252 291.8579 19.8369 -2720.1240 -257.3434 0.0000 0.0000 294.3032 -1861.2763 80.2711 -1858.8661 -1860.1134 80.2711 ENERGY: 813 145.2044 344.0654 291.9446 19.4599 -2717.4063 -257.0414 0.0000 0.0000 310.7059 -1863.0674 84.7449 -1861.2567 -1860.1781 84.7449 ENERGY: 814 129.9596 350.0338 291.9215 19.0141 -2714.5831 -256.6902 0.0000 0.0000 316.2138 -1864.1304 86.2472 -1862.6798 -1860.3181 86.2472 ENERGY: 815 139.5740 358.9422 291.7656 18.5323 -2712.2336 -256.1990 0.0000 0.0000 296.4538 -1863.1647 80.8576 -1861.3992 -1860.3659 80.8576 ENERGY: 816 163.4835 367.5281 291.4711 18.0470 -2710.7216 -255.6154 0.0000 0.0000 264.5861 -1861.2212 72.1657 -1858.8135 -1860.2530 72.1657 ENERGY: 817 177.2816 371.5278 291.0582 17.5878 -2710.1716 -255.0420 0.0000 0.0000 247.4386 -1860.3195 67.4888 -1857.6138 -1860.0808 67.4888 ENERGY: 818 169.6476 368.4882 290.5778 17.1817 -2710.4562 -254.5084 0.0000 0.0000 257.8487 -1861.2206 70.3281 -1858.8143 -1860.0044 70.3281 ENERGY: 819 152.1556 359.5416 290.1048 16.8539 -2711.2114 -253.9581 0.0000 0.0000 283.6700 -1862.8436 77.3709 -1860.9736 -1860.0780 77.3709 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 820 144.6008 348.5044 289.7215 16.6275 -2711.9814 -253.3688 0.0000 0.0000 302.3143 -1863.5816 82.4561 -1861.9503 -1860.2157 82.4561 ENERGY: 821 153.9949 339.2674 289.4979 16.5205 -2712.4866 -252.8599 0.0000 0.0000 303.1762 -1862.8895 82.6912 -1861.0199 -1860.2875 82.6912 ENERGY: 822 168.3403 333.9097 289.4793 16.5418 -2712.8054 -252.6654 0.0000 0.0000 295.5129 -1861.6869 80.6010 -1859.4114 -1860.2467 80.6010 ENERGY: 823 169.9565 332.8756 289.6819 16.6880 -2713.2774 -253.0052 0.0000 0.0000 295.6914 -1861.3891 80.6497 -1859.0138 -1860.1713 80.6497 ENERGY: 824 154.9061 336.2337 290.0958 16.9430 -2714.2199 -253.9451 0.0000 0.0000 307.5424 -1862.4439 83.8820 -1860.4239 -1860.1766 83.8820 ENERGY: 825 138.8320 344.0878 290.6857 17.2802 -2715.7200 -255.3533 0.0000 0.0000 316.4545 -1863.7330 86.3128 -1862.1495 -1860.2809 86.3128 ENERGY: 826 141.2378 355.5739 291.3924 17.6646 -2717.5980 -256.9955 0.0000 0.0000 305.0778 -1863.6470 83.2098 -1862.0426 -1860.3689 83.2098 ENERGY: 827 162.9053 367.8803 292.1386 18.0561 -2719.4612 -258.6747 0.0000 0.0000 275.1990 -1861.9566 75.0604 -1859.7957 -1860.3136 75.0604 ENERGY: 828 182.2519 376.9623 292.8393 18.4136 -2720.8047 -260.2943 0.0000 0.0000 250.2856 -1860.3462 68.2653 -1857.6531 -1860.1346 68.2653 ENERGY: 829 178.2282 379.8007 293.4179 18.6995 -2721.2166 -261.8094 0.0000 0.0000 252.2439 -1860.6357 68.7994 -1858.0402 -1860.0007 68.7994 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 830 155.2890 376.2534 293.8201 18.8860 -2720.6439 -263.1339 0.0000 0.0000 276.9717 -1862.5576 75.5439 -1860.5999 -1860.0462 75.5439 ENERGY: 831 139.5745 368.8200 294.0218 18.9594 -2719.4945 -264.1397 0.0000 0.0000 298.3464 -1863.9120 81.3739 -1862.3998 -1860.2100 81.3739 ENERGY: 832 148.4500 360.6592 294.0290 18.9204 -2718.4045 -264.7826 0.0000 0.0000 297.9480 -1863.1805 81.2652 -1861.4175 -1860.3049 81.2652 ENERGY: 833 169.7782 353.8202 293.8705 18.7802 -2717.8241 -265.1977 0.0000 0.0000 285.3546 -1861.4182 77.8303 -1859.0620 -1860.2432 77.8303 ENERGY: 834 177.1332 349.1691 293.5891 18.5537 -2717.7582 -265.6062 0.0000 0.0000 283.9775 -1860.9418 77.4547 -1858.4237 -1860.1384 77.4547 ENERGY: 835 162.4520 347.4806 293.2351 18.2555 -2717.8271 -266.1085 0.0000 0.0000 300.1070 -1862.4053 81.8540 -1860.3751 -1860.1530 81.8540 ENERGY: 836 145.3581 349.8832 292.8590 17.9005 -2717.5224 -266.6113 0.0000 0.0000 314.1476 -1863.9853 85.6836 -1862.4855 -1860.2880 85.6836 ENERGY: 837 148.0008 356.7945 292.5051 17.5054 -2716.4590 -266.9831 0.0000 0.0000 304.9505 -1863.6858 83.1751 -1862.0933 -1860.3811 83.1751 ENERGY: 838 167.5324 366.5425 292.2069 17.0934 -2714.5587 -267.2329 0.0000 0.0000 276.6292 -1861.7872 75.4505 -1859.5699 -1860.3077 75.4505 ENERGY: 839 179.9965 375.5454 291.9900 16.6961 -2712.1599 -267.4971 0.0000 0.0000 255.0058 -1860.4232 69.5527 -1857.7576 -1860.1305 69.5527 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 840 169.3912 380.3314 291.8783 16.3519 -2709.9761 -267.8863 0.0000 0.0000 258.9103 -1860.9992 70.6177 -1858.5285 -1860.0223 70.6177 ENERGY: 841 146.0398 379.6462 291.8971 16.0995 -2708.8332 -268.3826 0.0000 0.0000 280.8533 -1862.6799 76.6026 -1860.7686 -1860.0713 76.6026 ENERGY: 842 133.8679 374.7660 292.0714 15.9686 -2709.2841 -268.8839 0.0000 0.0000 297.9413 -1863.5528 81.2634 -1861.9287 -1860.1977 81.2634 ENERGY: 843 143.5868 368.0004 292.4193 15.9730 -2711.3313 -269.3496 0.0000 0.0000 297.8678 -1862.8337 81.2433 -1860.9643 -1860.2612 81.2433 ENERGY: 844 162.5816 361.1213 292.9475 16.1073 -2714.4234 -269.9110 0.0000 0.0000 290.0050 -1861.5716 79.0987 -1859.2749 -1860.2184 79.0987 ENERGY: 845 170.5480 355.2326 293.6491 16.3490 -2717.7011 -270.7968 0.0000 0.0000 291.4058 -1861.3133 79.4808 -1858.9235 -1860.1571 79.4808 ENERGY: 846 161.5611 351.7065 294.5029 16.6652 -2720.3308 -272.1060 0.0000 0.0000 305.6172 -1862.3838 83.3569 -1860.3461 -1860.1823 83.3569 ENERGY: 847 148.8729 352.4696 295.4754 17.0197 -2721.7920 -273.6777 0.0000 0.0000 318.0317 -1863.6004 86.7430 -1861.9692 -1860.2914 86.7430 ENERGY: 848 148.9890 358.7545 296.5236 17.3807 -2722.0553 -275.2132 0.0000 0.0000 312.0337 -1863.5871 85.1070 -1861.9589 -1860.3745 85.1070 ENERGY: 849 163.0930 369.4639 297.5987 17.7254 -2721.5839 -276.4852 0.0000 0.0000 287.9324 -1862.2558 78.5334 -1860.1949 -1860.3321 78.5334 Info: Initial time: 1 CPUs 0.0175606 s/step 0.203248 days/ns 8280 kB memory TIMING: 850 CPU: 2.60561, 0.0172574/step Wall: 3.21546, 0.0208482/step, 0.00260603 hours remaining, 8280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 850 175.6850 381.0784 298.6505 18.0430 -2721.1178 -277.4170 0.0000 0.0000 264.1459 -1860.9321 72.0457 -1858.4400 -1860.1857 72.0457 ENERGY: 851 171.9008 389.5699 299.6303 18.3346 -2721.3240 -277.9989 0.0000 0.0000 258.9155 -1860.9718 70.6191 -1858.4988 -1860.0636 70.6191 ENERGY: 852 154.8608 392.6978 300.4924 18.6095 -2722.4907 -278.1811 0.0000 0.0000 271.7328 -1862.2784 74.1150 -1860.2422 -1860.0712 74.1150 ENERGY: 853 143.3647 390.7052 301.1960 18.8784 -2724.4040 -277.8886 0.0000 0.0000 284.7932 -1863.3551 77.6772 -1861.6754 -1860.1784 77.6772 ENERGY: 854 151.1588 385.1359 301.7094 19.1475 -2726.4364 -277.1653 0.0000 0.0000 283.4886 -1862.9615 77.3214 -1861.1459 -1860.2521 77.3214 ENERGY: 855 170.5616 377.3427 302.0174 19.4160 -2727.7986 -276.2928 0.0000 0.0000 273.1736 -1861.5799 74.5080 -1859.2982 -1860.2084 74.5080 ENERGY: 856 180.1249 368.2738 302.1277 19.6744 -2727.8694 -275.6932 0.0000 0.0000 272.4336 -1860.9282 74.3061 -1858.4229 -1860.1144 74.3061 ENERGY: 857 168.9712 359.3918 302.0691 19.9062 -2726.4815 -275.6092 0.0000 0.0000 289.8132 -1861.9394 79.0464 -1859.7650 -1860.1098 79.0464 ENERGY: 858 149.8653 353.1228 301.8829 20.0924 -2724.0127 -275.9018 0.0000 0.0000 311.3831 -1863.5679 84.9296 -1861.9330 -1860.2333 84.9296 ENERGY: 859 144.8692 351.7720 301.6084 20.2157 -2721.2069 -276.2349 0.0000 0.0000 315.0330 -1863.9435 85.9251 -1862.4353 -1860.3668 85.9251 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 860 159.5675 355.7815 301.2667 20.2629 -2718.8256 -276.3938 0.0000 0.0000 295.7653 -1862.5754 80.6699 -1860.6170 -1860.3660 80.6699 ENERGY: 861 176.2039 363.2057 300.8538 20.2254 -2717.3323 -276.3699 0.0000 0.0000 272.2271 -1860.9863 74.2498 -1858.5059 -1860.2277 74.2498 ENERGY: 862 174.4957 371.0434 300.3456 20.1016 -2716.7544 -276.2080 0.0000 0.0000 266.0053 -1860.9708 72.5528 -1858.4922 -1860.0998 72.5528 ENERGY: 863 156.0706 377.0687 299.7146 19.8998 -2716.7352 -275.8671 0.0000 0.0000 277.3722 -1862.4763 75.6531 -1860.5038 -1860.1134 75.6531 ENERGY: 864 143.2502 380.4129 298.9478 19.6394 -2716.7163 -275.2717 0.0000 0.0000 286.1159 -1863.6217 78.0380 -1862.0316 -1860.2314 78.0380 ENERGY: 865 152.5758 380.7372 298.0590 19.3494 -2716.1791 -274.4826 0.0000 0.0000 277.0251 -1862.9152 75.5585 -1861.0875 -1860.2906 75.5585 ENERGY: 866 174.0639 377.4627 297.0945 19.0634 -2714.8704 -273.7874 0.0000 0.0000 259.8609 -1861.1124 70.8769 -1858.6804 -1860.1996 70.8769 ENERGY: 867 181.9218 370.2975 296.1306 18.8151 -2712.9210 -273.5542 0.0000 0.0000 258.8846 -1860.4257 70.6106 -1857.7600 -1860.0607 70.6106 ENERGY: 868 165.3967 360.5201 295.2645 18.6324 -2710.7841 -273.9145 0.0000 0.0000 283.0222 -1861.8628 77.1942 -1859.6702 -1860.0527 77.1942 ENERGY: 869 142.7897 351.2887 294.5967 18.5343 -2709.0152 -274.6345 0.0000 0.0000 312.5518 -1863.8884 85.2484 -1862.3670 -1860.2087 85.2484 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 870 140.3089 346.1690 294.2121 18.5282 -2707.9957 -275.3611 0.0000 0.0000 319.9472 -1864.1915 87.2654 -1862.7721 -1860.3660 87.2654 ENERGY: 871 160.3920 347.0686 294.1606 18.6082 -2707.7448 -275.9068 0.0000 0.0000 300.9242 -1862.4980 82.0769 -1860.5207 -1860.3573 82.0769 ENERGY: 872 178.5474 353.4465 294.4445 18.7560 -2707.9304 -276.2629 0.0000 0.0000 278.0766 -1860.9223 75.8453 -1858.4292 -1860.2103 75.8453 ENERGY: 873 173.3921 363.2498 295.0165 18.9437 -2708.0824 -276.4356 0.0000 0.0000 272.5753 -1861.3407 74.3448 -1858.9960 -1860.1095 74.3448 ENERGY: 874 152.8879 374.2705 295.7894 19.1374 -2707.8775 -276.3478 0.0000 0.0000 279.0839 -1863.0562 76.1200 -1861.2893 -1860.1662 76.1200 ENERGY: 875 143.9989 384.5299 296.6547 19.3020 -2707.3120 -275.9046 0.0000 0.0000 275.0149 -1863.7163 75.0102 -1862.1720 -1860.2844 75.0102 ENERGY: 876 158.9117 391.8008 297.5035 19.4042 -2706.6653 -275.1535 0.0000 0.0000 251.8820 -1862.3165 68.7007 -1860.3053 -1860.2866 68.7007 ENERGY: 877 180.2857 393.5749 298.2470 19.4157 -2706.3248 -274.3768 0.0000 0.0000 228.7093 -1860.4689 62.3804 -1857.8398 -1860.1394 62.3804 ENERGY: 878 183.2931 388.2566 298.8320 19.3151 -2706.6104 -273.9455 0.0000 0.0000 230.4904 -1860.3687 62.8662 -1857.7026 -1859.9973 62.8662 ENERGY: 879 165.8064 376.7247 299.2466 19.0900 -2707.6534 -274.0122 0.0000 0.0000 258.6899 -1862.1079 70.5576 -1860.0164 -1860.0128 70.5576 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 880 149.4451 362.6111 299.5158 18.7383 -2709.3157 -274.3973 0.0000 0.0000 289.7020 -1863.7007 79.0161 -1862.1354 -1860.1589 79.0161 ENERGY: 881 152.4110 350.6970 299.6878 18.2694 -2711.1917 -274.8071 0.0000 0.0000 301.3492 -1863.5844 82.1929 -1861.9788 -1860.2769 82.1929 ENERGY: 882 169.0945 344.5941 299.8193 17.7055 -2712.7663 -275.0801 0.0000 0.0000 294.3152 -1862.3179 80.2743 -1860.2935 -1860.2684 80.2743 ENERGY: 883 179.4810 345.4654 299.9633 17.0804 -2713.6956 -275.1866 0.0000 0.0000 285.3128 -1861.5793 77.8189 -1859.3162 -1860.1878 77.8189 ENERGY: 884 173.4109 352.3851 300.1602 16.4378 -2714.0143 -275.0686 0.0000 0.0000 284.6089 -1862.0799 77.6269 -1859.9922 -1860.1517 77.6269 ENERGY: 885 160.1667 363.4004 300.4320 15.8290 -2714.0883 -274.5897 0.0000 0.0000 285.8735 -1862.9764 77.9719 -1861.1935 -1860.1997 77.9719 ENERGY: 886 155.6426 376.0756 300.7808 15.3097 -2714.3656 -273.6712 0.0000 0.0000 277.1362 -1863.0919 75.5888 -1861.3491 -1860.2672 75.5888 ENERGY: 887 164.8919 387.3826 301.1932 14.9356 -2715.1454 -272.4469 0.0000 0.0000 256.9925 -1862.1964 70.0946 -1860.1528 -1860.2667 70.0946 ENERGY: 888 178.2388 393.8606 301.6538 14.7564 -2716.4874 -271.2612 0.0000 0.0000 238.1576 -1861.0813 64.9574 -1858.6622 -1860.1770 64.9574 ENERGY: 889 181.7195 392.7863 302.1602 14.8108 -2718.2104 -270.4793 0.0000 0.0000 236.4709 -1860.7421 64.4973 -1858.2064 -1860.0636 64.4973 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 890 170.2616 383.8714 302.7323 15.1214 -2719.9217 -270.2538 0.0000 0.0000 256.6414 -1861.5475 69.9988 -1859.2775 -1860.0224 69.9988 ENERGY: 891 152.5367 370.0585 303.4065 15.6896 -2721.1329 -270.4724 0.0000 0.0000 286.9932 -1862.9208 78.2773 -1861.1070 -1860.0946 78.2773 ENERGY: 892 143.6082 356.4543 304.2178 16.4905 -2721.5008 -270.8961 0.0000 0.0000 307.8858 -1863.7402 83.9757 -1862.2003 -1860.2240 83.9757 ENERGY: 893 150.7559 347.9945 305.1774 17.4697 -2721.0544 -271.2812 0.0000 0.0000 307.6049 -1863.3332 83.8991 -1861.6615 -1860.3029 83.8991 ENERGY: 894 165.5457 347.5113 306.2557 18.5430 -2720.1845 -271.4113 0.0000 0.0000 291.4933 -1862.2468 79.5047 -1860.2192 -1860.2805 79.5047 ENERGY: 895 172.2452 355.3210 307.3768 19.6042 -2719.3736 -271.1148 0.0000 0.0000 274.1706 -1861.7706 74.7799 -1859.5903 -1860.2201 74.7799 ENERGY: 896 165.8193 369.9224 308.4264 20.5407 -2718.9104 -270.2967 0.0000 0.0000 262.0637 -1862.4346 71.4777 -1860.4800 -1860.2242 71.4777 ENERGY: 897 158.8350 388.6032 309.2710 21.2517 -2718.8031 -268.9844 0.0000 0.0000 246.5940 -1863.2326 67.2584 -1861.5460 -1860.3010 67.2584 ENERGY: 898 166.6575 407.4709 309.7799 21.6632 -2718.8706 -267.3751 0.0000 0.0000 217.9098 -1862.7644 59.4348 -1860.9220 -1860.3392 59.4348 ENERGY: 899 186.9781 421.6505 309.8494 21.7374 -2718.8639 -265.8439 0.0000 0.0000 183.4086 -1861.0838 50.0246 -1858.6800 -1860.2387 50.0246 Info: Benchmark time: 1 CPUs 0.0172408 s/step 0.199546 days/ns 8280 kB memory TIMING: 900 CPU: 3.46447, 0.0171774/step Wall: 4.24232, 0.0205371/step, 0.0022819 hours remaining, 8280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 900 199.5648 426.5747 309.4261 21.4769 -2718.5574 -264.8388 0.0000 0.0000 166.4751 -1859.8786 45.4060 -1857.0710 -1860.0468 45.4060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900 WRITING COORDINATES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART VELOCITIES ENERGY: 901 188.9291 420.1001 308.5236 20.9236 -2717.8510 -264.6604 0.0000 0.0000 183.4848 -1860.5503 50.0454 -1857.9637 -1859.9247 50.0454 ENERGY: 902 163.4016 403.8950 307.2246 20.1497 -2716.8639 -265.2891 0.0000 0.0000 224.9931 -1862.4890 61.3667 -1860.5463 -1859.9702 61.3667 ENERGY: 903 146.8109 382.7821 305.6664 19.2460 -2715.9047 -266.4400 0.0000 0.0000 264.1101 -1863.7291 72.0359 -1862.1991 -1860.1112 72.0359 ENERGY: 904 151.8742 362.4357 304.0167 18.3093 -2715.2766 -267.7708 0.0000 0.0000 283.1957 -1863.2158 77.2415 -1861.5161 -1860.1951 77.2415 ENERGY: 905 166.6825 347.2138 302.4459 17.4337 -2715.0548 -269.0287 0.0000 0.0000 288.3679 -1861.9397 78.6522 -1859.8168 -1860.1656 78.6522 ENERGY: 906 169.8018 339.4503 301.0988 16.7019 -2715.0169 -270.0538 0.0000 0.0000 296.3697 -1861.6482 80.8347 -1859.4292 -1860.1163 80.8347 ENERGY: 907 155.6369 339.8574 300.0714 16.1781 -2714.7624 -270.7295 0.0000 0.0000 310.9940 -1862.7542 84.8235 -1860.9041 -1860.1650 84.8235 ENERGY: 908 140.5377 347.7890 299.3966 15.9018 -2713.9191 -270.9976 0.0000 0.0000 317.4037 -1863.8878 86.5717 -1862.4160 -1860.3044 86.5717 ENERGY: 909 143.2788 360.8910 299.0448 15.8829 -2712.3192 -270.9456 0.0000 0.0000 300.6481 -1863.5193 82.0016 -1861.9263 -1860.4010 82.0016 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 910 162.7960 374.9771 298.9371 16.0997 -2710.0973 -270.8499 0.0000 0.0000 266.3767 -1861.7605 72.6541 -1859.5838 -1860.3428 72.6541 ENERGY: 911 178.6595 385.1634 298.9684 16.5024 -2707.6767 -271.0727 0.0000 0.0000 239.1239 -1860.3320 65.2209 -1857.6814 -1860.1702 65.2209 ENERGY: 912 174.0396 388.0409 299.0358 17.0218 -2705.6267 -271.8645 0.0000 0.0000 238.6429 -1860.7102 65.0897 -1858.1864 -1860.0439 65.0897 ENERGY: 913 155.4320 383.3390 299.0615 17.5819 -2704.4335 -273.2200 0.0000 0.0000 259.7860 -1862.4531 70.8565 -1860.5093 -1860.0760 70.8565 ENERGY: 914 146.0533 373.6948 299.0015 18.1125 -2704.2961 -274.9079 0.0000 0.0000 278.7225 -1863.6194 76.0214 -1862.0624 -1860.2056 76.0214 ENERGY: 915 159.0750 362.7967 298.8429 18.5577 -2705.0337 -276.6309 0.0000 0.0000 279.4376 -1862.9547 76.2165 -1861.1748 -1860.2701 76.2165 ENERGY: 916 181.2381 353.5549 298.5957 18.8820 -2706.1480 -278.1576 0.0000 0.0000 270.6461 -1861.3888 73.8186 -1859.0863 -1860.1974 73.8186 ENERGY: 917 187.3149 347.6006 298.2800 19.0716 -2707.0280 -279.3383 0.0000 0.0000 273.1334 -1860.9658 74.4970 -1858.5222 -1860.0932 74.4970 ENERGY: 918 169.7934 345.8324 297.9115 19.1341 -2707.2314 -280.0680 0.0000 0.0000 292.2841 -1862.3440 79.7204 -1860.3595 -1860.1107 79.7204 ENERGY: 919 148.3298 348.7445 297.4917 19.0946 -2706.7110 -280.2871 0.0000 0.0000 309.4334 -1863.9041 84.3978 -1862.4398 -1860.2558 84.3978 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 920 146.5936 355.8920 297.0065 18.9901 -2705.8406 -280.0481 0.0000 0.0000 303.7196 -1863.6870 82.8394 -1862.1516 -1860.3710 82.8394 ENERGY: 921 164.1297 365.2198 296.4317 18.8603 -2705.2079 -279.5753 0.0000 0.0000 278.3063 -1861.8355 75.9079 -1859.6846 -1860.3233 75.9079 ENERGY: 922 177.7195 373.4585 295.7456 18.7401 -2705.3011 -279.2008 0.0000 0.0000 258.3724 -1860.4657 70.4710 -1857.8593 -1860.1663 70.4710 ENERGY: 923 170.3381 377.7556 294.9428 18.6549 -2706.2757 -279.1630 0.0000 0.0000 262.6523 -1861.0950 71.6383 -1858.6979 -1860.0756 71.6383 ENERGY: 924 151.6210 377.2702 294.0440 18.6200 -2707.8892 -279.4411 0.0000 0.0000 282.9315 -1862.8434 77.1694 -1861.0274 -1860.1400 77.1694 ENERGY: 925 145.0926 373.3025 293.0970 18.6418 -2709.5834 -279.8085 0.0000 0.0000 295.6460 -1863.6119 80.6373 -1862.0498 -1860.2658 80.6373 ENERGY: 926 159.1388 367.9521 292.1672 18.7194 -2710.6738 -280.0402 0.0000 0.0000 290.0913 -1862.6453 79.1223 -1860.7591 -1860.3018 79.1223 ENERGY: 927 177.5244 362.7436 291.3231 18.8464 -2710.6154 -280.0429 0.0000 0.0000 278.9346 -1861.2862 76.0793 -1858.9461 -1860.2197 76.0793 ENERGY: 928 179.3130 358.4575 290.6253 19.0128 -2709.2623 -279.8103 0.0000 0.0000 280.4695 -1861.1946 76.4979 -1858.8238 -1860.1327 76.4979 ENERGY: 929 162.6092 355.8527 290.1155 19.2073 -2706.9668 -279.3257 0.0000 0.0000 296.0969 -1862.4109 80.7603 -1860.4462 -1860.1507 80.7603 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 930 144.9565 355.9607 289.8066 19.4183 -2704.4201 -278.5646 0.0000 0.0000 309.3363 -1863.5063 84.3713 -1861.9078 -1860.2574 84.3713 ENERGY: 931 142.8931 359.3384 289.6769 19.6352 -2702.3267 -277.5902 0.0000 0.0000 305.0545 -1863.3188 83.2035 -1861.6591 -1860.3411 83.2035 ENERGY: 932 155.3407 365.0923 289.6735 19.8479 -2701.1176 -276.6086 0.0000 0.0000 285.6498 -1862.1220 77.9108 -1860.0647 -1860.3201 77.9108 ENERGY: 933 167.2090 370.9063 289.7273 20.0456 -2700.8370 -275.8976 0.0000 0.0000 267.7000 -1861.1465 73.0150 -1858.7648 -1860.2209 73.0150 ENERGY: 934 166.2745 374.3064 289.7736 20.2168 -2701.1913 -275.6430 0.0000 0.0000 264.9914 -1861.2717 72.2763 -1858.9313 -1860.1415 72.2763 ENERGY: 935 154.9924 374.1071 289.7712 20.3500 -2701.6995 -275.8154 0.0000 0.0000 276.0442 -1862.2501 75.2909 -1860.2342 -1860.1521 75.2909 ENERGY: 936 146.7562 370.7863 289.7128 20.4347 -2701.9130 -276.2030 0.0000 0.0000 287.3928 -1863.0332 78.3863 -1861.2759 -1860.2291 78.3863 ENERGY: 937 151.4304 365.6497 289.6232 20.4638 -2701.6479 -276.5527 0.0000 0.0000 288.2286 -1862.8049 78.6142 -1860.9696 -1860.2806 78.6142 ENERGY: 938 164.4249 359.8380 289.5499 20.4354 -2701.1038 -276.6720 0.0000 0.0000 281.7082 -1861.8193 76.8358 -1859.6551 -1860.2427 76.8358 ENERGY: 939 170.6796 354.1690 289.5494 20.3553 -2700.7609 -276.4489 0.0000 0.0000 281.2394 -1861.2172 76.7079 -1858.8531 -1860.1532 76.7079 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 940 160.8555 349.6506 289.6741 20.2367 -2701.1182 -275.8339 0.0000 0.0000 294.7051 -1861.8301 80.3807 -1859.6721 -1860.1182 80.3807 ENERGY: 941 143.0623 347.6862 289.9577 20.1000 -2702.4504 -274.8304 0.0000 0.0000 313.3275 -1863.1470 85.4599 -1861.4299 -1860.1951 85.4599 ENERGY: 942 135.6886 349.4172 290.4052 19.9712 -2704.6987 -273.5218 0.0000 0.0000 319.0079 -1863.7305 87.0092 -1862.2095 -1860.3164 87.0092 ENERGY: 943 147.2287 354.7246 290.9872 19.8784 -2707.5011 -272.1110 0.0000 0.0000 303.9612 -1862.8320 82.9053 -1861.0124 -1860.3572 82.9053 ENERGY: 944 165.7809 361.9236 291.6452 19.8460 -2710.3285 -270.8918 0.0000 0.0000 280.6646 -1861.3600 76.5511 -1859.0494 -1860.2763 76.5511 ENERGY: 945 171.7531 368.6000 292.3074 19.8886 -2712.6933 -270.1035 0.0000 0.0000 269.3321 -1860.9156 73.4602 -1858.4551 -1860.1675 73.4602 ENERGY: 946 160.1209 372.9346 292.9130 20.0073 -2714.3492 -269.7566 0.0000 0.0000 276.2056 -1861.9243 75.3350 -1859.7976 -1860.1512 75.3350 ENERGY: 947 146.0337 374.3871 293.4322 20.1894 -2715.3615 -269.6212 0.0000 0.0000 287.8202 -1863.1202 78.5028 -1861.3909 -1860.2323 78.5028 ENERGY: 948 146.6919 373.2994 293.8718 20.4095 -2715.9956 -269.4099 0.0000 0.0000 288.0741 -1863.0587 78.5721 -1861.3098 -1860.2971 78.5721 ENERGY: 949 160.8901 370.1098 294.2631 20.6338 -2716.5186 -268.9479 0.0000 0.0000 277.7299 -1861.8398 75.7507 -1859.6868 -1860.2526 75.7507 Info: Benchmark time: 1 CPUs 0.0177566 s/step 0.205516 days/ns 8280 kB memory TIMING: 950 CPU: 4.30934, 0.0168974/step Wall: 5.13038, 0.0177612/step, 0.00172679 hours remaining, 8280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 950 170.5097 365.1873 294.6420 20.8254 -2717.0535 -268.1926 0.0000 0.0000 273.1074 -1860.9744 74.4899 -1858.5347 -1860.1401 74.4899 ENERGY: 951 162.0375 359.4091 295.0294 20.9520 -2717.5458 -267.1555 0.0000 0.0000 285.6881 -1861.5852 77.9213 -1859.3491 -1860.0908 77.9213 ENERGY: 952 142.6948 354.5546 295.4187 20.9907 -2717.8185 -265.8525 0.0000 0.0000 306.9306 -1863.0817 83.7152 -1861.3425 -1860.1745 83.7152 ENERGY: 953 132.5014 352.6615 295.7737 20.9299 -2717.6874 -264.3323 0.0000 0.0000 316.3278 -1863.8254 86.2783 -1862.3315 -1860.3166 86.2783 ENERGY: 954 141.6282 354.6746 296.0378 20.7695 -2717.1106 -262.7310 0.0000 0.0000 303.7499 -1862.9817 82.8476 -1861.2048 -1860.3772 82.8476 ENERGY: 955 158.9647 359.6437 296.1535 20.5188 -2716.2968 -261.2693 0.0000 0.0000 280.8275 -1861.4581 76.5956 -1859.1726 -1860.3037 76.5956 ENERGY: 956 164.7879 365.3259 296.0808 20.1944 -2715.6648 -260.1501 0.0000 0.0000 268.5322 -1860.8936 73.2420 -1858.4195 -1860.1876 73.2420 ENERGY: 957 153.1465 369.6915 295.8076 19.8165 -2715.6425 -259.4216 0.0000 0.0000 274.7717 -1861.8302 74.9439 -1859.6667 -1860.1593 74.9439 ENERGY: 958 138.5748 371.9557 295.3507 19.4055 -2716.4435 -258.9464 0.0000 0.0000 286.9941 -1863.1091 78.2775 -1861.3700 -1860.2401 78.2775 ENERGY: 959 139.2925 372.3342 294.7501 18.9796 -2717.9692 -258.5368 0.0000 0.0000 287.9470 -1863.2025 78.5374 -1861.4942 -1860.3195 78.5374 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 960 155.8426 371.1206 294.0630 18.5527 -2719.8590 -258.1027 0.0000 0.0000 276.3916 -1861.9912 75.3857 -1859.8806 -1860.2879 75.3857 ENERGY: 961 169.8702 368.3233 293.3554 18.1354 -2721.6276 -257.6454 0.0000 0.0000 268.6612 -1860.9275 73.2772 -1858.4643 -1860.1686 73.2772 ENERGY: 962 165.0059 364.2484 292.6935 17.7369 -2722.8385 -257.1545 0.0000 0.0000 278.9610 -1861.3472 76.0865 -1859.0246 -1860.0951 76.0865 ENERGY: 963 145.9911 360.1461 292.1320 17.3671 -2723.2931 -256.5618 0.0000 0.0000 301.3421 -1862.8765 82.1909 -1861.0627 -1860.1584 82.1909 ENERGY: 964 133.6132 357.8815 291.7029 17.0364 -2723.1614 -255.7744 0.0000 0.0000 314.8812 -1863.8206 85.8837 -1862.3193 -1860.2996 85.8837 ENERGY: 965 140.9745 358.7003 291.4093 16.7558 -2722.9221 -254.7503 0.0000 0.0000 306.7161 -1863.1165 83.6567 -1861.3780 -1860.3739 83.6567 ENERGY: 966 158.6145 362.2366 291.2274 16.5356 -2723.0761 -253.5698 0.0000 0.0000 286.4630 -1861.5689 78.1326 -1859.3125 -1860.3133 78.1326 ENERGY: 967 165.7457 366.7606 291.1177 16.3844 -2723.8219 -252.3879 0.0000 0.0000 275.2889 -1860.9126 75.0849 -1858.4360 -1860.2000 75.0849 ENERGY: 968 154.2664 370.4325 291.0379 16.3099 -2724.9262 -251.2652 0.0000 0.0000 282.3353 -1861.8094 77.0068 -1859.6312 -1860.1662 77.0068 ENERGY: 969 137.5916 372.3227 290.9538 16.3179 -2725.8383 -250.0929 0.0000 0.0000 295.6110 -1863.1343 80.6278 -1861.3982 -1860.2419 80.6278 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 970 134.6210 372.3067 290.8449 16.4117 -2725.9286 -248.7395 0.0000 0.0000 297.1502 -1863.3335 81.0476 -1861.6650 -1860.3274 81.0476 ENERGY: 971 148.0026 370.2938 290.7069 16.5902 -2724.7358 -247.2253 0.0000 0.0000 284.1593 -1862.2083 77.5043 -1860.1659 -1860.3140 77.5043 ENERGY: 972 161.5614 365.9896 290.5508 16.8454 -2722.1805 -245.7115 0.0000 0.0000 271.8585 -1861.0862 74.1493 -1858.6703 -1860.2098 74.1493 ENERGY: 973 159.1028 359.6166 290.3998 17.1631 -2718.6970 -244.3333 0.0000 0.0000 275.4733 -1861.2747 75.1352 -1858.9214 -1860.1298 75.1352 ENERGY: 974 142.8078 352.6652 290.2812 17.5257 -2715.1641 -243.0778 0.0000 0.0000 292.3692 -1862.5928 79.7436 -1860.6779 -1860.1669 79.7436 ENERGY: 975 130.7200 347.5132 290.2151 17.9167 -2712.5836 -241.8535 0.0000 0.0000 304.4785 -1863.5937 83.0464 -1862.0103 -1860.2881 83.0464 ENERGY: 976 136.5535 345.9578 290.2053 18.3228 -2711.6554 -240.6635 0.0000 0.0000 298.1045 -1863.1750 81.3079 -1861.4483 -1860.3708 81.3079 ENERGY: 977 154.4212 347.9679 290.2386 18.7338 -2712.4969 -239.6961 0.0000 0.0000 279.0371 -1861.7944 76.1072 -1859.6031 -1860.3355 76.1072 ENERGY: 978 165.3499 351.8608 290.2939 19.1394 -2714.6423 -239.2334 0.0000 0.0000 266.2634 -1860.9682 72.6232 -1858.4974 -1860.2323 72.6232 ENERGY: 979 158.3264 355.7347 290.3536 19.5266 -2717.2830 -239.4413 0.0000 0.0000 271.1963 -1861.5868 73.9687 -1859.3198 -1860.1817 73.9687 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 980 142.4260 358.7485 290.4097 19.8785 -2719.6222 -240.2615 0.0000 0.0000 285.5144 -1862.9066 77.8739 -1861.0800 -1860.2364 77.8739 ENERGY: 981 136.3282 361.0766 290.4629 20.1747 -2721.2218 -241.5131 0.0000 0.0000 291.3055 -1863.3871 79.4534 -1861.7235 -1860.3214 79.4534 ENERGY: 982 146.9685 362.8609 290.5156 20.3938 -2722.2103 -243.0259 0.0000 0.0000 282.0406 -1862.4568 76.9264 -1860.4869 -1860.3212 76.9264 ENERGY: 983 161.7198 363.5553 290.5728 20.5174 -2723.2300 -244.6479 0.0000 0.0000 270.3237 -1861.1889 73.7307 -1858.8000 -1860.2162 73.7307 ENERGY: 984 163.2623 362.4921 290.6466 20.5367 -2725.1101 -246.1910 0.0000 0.0000 273.2886 -1861.0749 74.5393 -1858.6506 -1860.1109 74.5393 ENERGY: 985 149.9683 359.9941 290.7604 20.4586 -2728.4247 -247.4096 0.0000 0.0000 292.3627 -1862.2903 79.7418 -1860.2723 -1860.1175 79.7418 ENERGY: 986 137.9282 357.6601 290.9448 20.3081 -2733.1557 -248.0683 0.0000 0.0000 310.8937 -1863.4891 84.7961 -1861.8706 -1860.2274 84.7961 ENERGY: 987 142.2275 357.3341 291.2263 20.1257 -2738.6186 -248.0801 0.0000 0.0000 312.4166 -1863.3685 85.2115 -1861.7090 -1860.3225 85.2115 ENERGY: 988 159.4347 359.7210 291.6134 19.9604 -2743.6864 -247.6006 0.0000 0.0000 298.4115 -1862.1461 81.3916 -1860.0780 -1860.3101 81.3916 ENERGY: 989 171.5100 363.9868 292.0878 19.8599 -2747.2247 -246.9421 0.0000 0.0000 285.4751 -1861.2471 77.8632 -1858.8784 -1860.2236 77.8632 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 990 166.1641 368.6139 292.6044 19.8595 -2748.5498 -246.3181 0.0000 0.0000 285.9837 -1861.6424 78.0019 -1859.4043 -1860.1753 78.0019 ENERGY: 991 150.2467 372.5035 293.0992 19.9726 -2747.6981 -245.6734 0.0000 0.0000 294.7576 -1862.7919 80.3950 -1860.9369 -1860.2233 80.3950 ENERGY: 992 141.6822 375.2230 293.5042 20.1872 -2745.3695 -244.8076 0.0000 0.0000 296.2495 -1863.3310 80.8019 -1861.6574 -1860.3080 80.8019 ENERGY: 993 149.7976 376.3995 293.7614 20.4671 -2742.5886 -243.6102 0.0000 0.0000 283.1649 -1862.6084 77.2331 -1860.6972 -1860.3233 77.2331 ENERGY: 994 165.6714 375.2831 293.8327 20.7585 -2740.2696 -242.1234 0.0000 0.0000 265.4793 -1861.3679 72.4094 -1859.0464 -1860.2343 72.4094 ENERGY: 995 172.1634 371.2539 293.7021 21.0002 -2738.8785 -240.4294 0.0000 0.0000 260.2561 -1860.9320 70.9847 -1858.4672 -1860.1185 70.9847 ENERGY: 996 162.3308 364.8181 293.3736 21.1352 -2738.3170 -238.5508 0.0000 0.0000 273.4113 -1861.7988 74.5728 -1859.6228 -1860.0876 74.5728 ENERGY: 997 146.6911 357.8888 292.8673 21.1205 -2738.0539 -236.5007 0.0000 0.0000 292.8963 -1863.0906 79.8873 -1861.3438 -1860.1702 79.8873 ENERGY: 998 141.5941 352.8002 292.2134 20.9339 -2737.4438 -234.4335 0.0000 0.0000 300.8899 -1863.4458 82.0676 -1861.8152 -1860.2792 82.0676 ENERGY: 999 150.9107 350.8545 291.4457 20.5762 -2736.0928 -232.6996 0.0000 0.0000 292.5111 -1862.4941 79.7823 -1860.5435 -1860.3034 79.7823 Info: Benchmark time: 1 CPUs 0.0169643 s/step 0.196346 days/ns 8280 kB memory TIMING: 1000 CPU: 5.15522, 0.0169174/step Wall: 5.97881, 0.0169686/step, 0.00141405 hours remaining, 8280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1000 161.2868 351.7359 290.5998 20.0707 -2734.0804 -231.6779 0.0000 0.0000 280.7272 -1861.3379 76.5682 -1858.9984 -1860.2318 76.5682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES ENERGY: 1001 157.4481 354.2555 289.7141 19.4598 -2731.9188 -231.5029 0.0000 0.0000 281.1786 -1861.3657 76.6913 -1859.0314 -1860.1681 76.6913 ENERGY: 1002 141.0917 357.5406 288.8309 18.7987 -2730.2951 -231.9761 0.0000 0.0000 293.4074 -1862.6019 80.0267 -1860.6769 -1860.2078 80.0267 ENERGY: 1003 130.6632 361.4087 287.9928 18.1479 -2729.7618 -232.7737 0.0000 0.0000 300.7575 -1863.5654 82.0315 -1861.9617 -1860.3171 82.0315 ENERGY: 1004 140.2657 365.6754 287.2400 17.5653 -2730.5151 -233.6891 0.0000 0.0000 290.4710 -1862.9869 79.2258 -1861.1935 -1860.3629 79.2258 ENERGY: 1005 161.7972 369.4267 286.6135 17.0998 -2732.3221 -234.6590 0.0000 0.0000 270.6288 -1861.4153 73.8139 -1859.1028 -1860.2707 73.8139 ENERGY: 1006 172.7771 371.3406 286.1555 16.7858 -2734.6061 -235.6420 0.0000 0.0000 262.5202 -1860.6690 71.6023 -1858.1119 -1860.1241 71.6023 ENERGY: 1007 162.0254 370.8590 285.9046 16.6408 -2736.6799 -236.5369 0.0000 0.0000 276.1280 -1861.6590 75.3138 -1859.4338 -1860.0757 75.3138 ENERGY: 1008 142.5857 368.9148 285.8858 16.6629 -2738.0487 -237.2180 0.0000 0.0000 297.9715 -1863.2458 81.2716 -1861.5490 -1860.1694 81.2716 ENERGY: 1009 135.9245 367.3250 286.1012 16.8299 -2738.6153 -237.6489 0.0000 0.0000 306.4750 -1863.6086 83.5909 -1862.0308 -1860.2911 83.5909 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1010 146.6603 367.4066 286.5281 17.0999 -2738.6468 -237.9737 0.0000 0.0000 296.4791 -1862.4466 80.8645 -1860.4793 -1860.3089 80.8645 ENERGY: 1011 158.5528 369.1966 287.1219 17.4182 -2738.5467 -238.4431 0.0000 0.0000 283.4259 -1861.2744 77.3043 -1858.9141 -1860.2283 77.3043 ENERGY: 1012 155.6452 371.9367 287.8245 17.7276 -2738.6223 -239.1685 0.0000 0.0000 283.1571 -1861.4998 77.2310 -1859.2120 -1860.1720 77.2310 ENERGY: 1013 141.7086 375.0601 288.5735 17.9797 -2738.9744 -239.9881 0.0000 0.0000 292.8932 -1862.7474 79.8865 -1860.8740 -1860.2203 79.8865 ENERGY: 1014 134.8025 378.4414 289.3100 18.1438 -2739.4936 -240.6388 0.0000 0.0000 295.9987 -1863.4361 80.7335 -1861.7926 -1860.3174 80.7335 ENERGY: 1015 145.1046 381.6860 289.9832 18.2109 -2739.9159 -240.9992 0.0000 0.0000 283.2131 -1862.7174 77.2462 -1860.8367 -1860.3433 77.2462 ENERGY: 1016 163.0760 383.5205 290.5564 18.1938 -2739.9445 -241.1218 0.0000 0.0000 264.3257 -1861.3939 72.0947 -1859.0754 -1860.2545 72.0947 ENERGY: 1017 170.6503 382.3344 291.0162 18.1232 -2739.4300 -241.0776 0.0000 0.0000 257.4803 -1860.9032 70.2276 -1858.4243 -1860.1312 70.2276 ENERGY: 1018 161.1364 377.5429 291.3805 18.0420 -2738.5112 -240.8267 0.0000 0.0000 269.5186 -1861.7175 73.5111 -1859.5116 -1860.0880 73.5111 ENERGY: 1019 145.6233 370.3414 291.6952 17.9981 -2737.5805 -240.2902 0.0000 0.0000 289.2812 -1862.9314 78.9013 -1861.1295 -1860.1550 78.9013 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1020 140.3520 362.9943 292.0194 18.0362 -2737.0807 -239.5492 0.0000 0.0000 299.9199 -1863.3081 81.8030 -1861.6293 -1860.2540 81.8030 ENERGY: 1021 149.6670 357.3623 292.4061 18.1901 -2737.2893 -238.9190 0.0000 0.0000 296.0175 -1862.5653 80.7386 -1860.6360 -1860.2859 80.7386 ENERGY: 1022 162.3133 354.0820 292.8902 18.4760 -2738.2195 -238.7606 0.0000 0.0000 287.6105 -1861.6081 78.4456 -1859.3573 -1860.2348 78.4456 ENERGY: 1023 164.2047 352.9750 293.4872 18.8884 -2739.6424 -239.2082 0.0000 0.0000 287.7612 -1861.5341 78.4867 -1859.2571 -1860.1780 78.4867 ENERGY: 1024 153.8645 353.9372 294.1975 19.4005 -2741.1784 -240.1278 0.0000 0.0000 297.4650 -1862.4415 81.1334 -1860.4667 -1860.1967 81.1334 ENERGY: 1025 143.9540 357.1697 295.0069 19.9687 -2742.4393 -241.3189 0.0000 0.0000 304.3697 -1863.2893 83.0167 -1861.5977 -1860.2825 83.0167 ENERGY: 1026 146.8124 362.5105 295.8834 20.5400 -2743.1949 -242.6721 0.0000 0.0000 297.0918 -1863.0289 81.0317 -1861.2517 -1860.3397 81.0317 ENERGY: 1027 159.7695 368.7565 296.7744 21.0600 -2743.4733 -244.1409 0.0000 0.0000 279.4093 -1861.8444 76.2088 -1859.6738 -1860.2942 76.2088 ENERGY: 1028 167.5344 373.9416 297.6112 21.4804 -2743.5089 -245.6410 0.0000 0.0000 267.5455 -1861.0368 72.9729 -1858.5976 -1860.1863 72.9729 ENERGY: 1029 160.0270 376.4670 298.3235 21.7653 -2743.5708 -247.0138 0.0000 0.0000 272.4647 -1861.5371 74.3146 -1859.2640 -1860.1309 74.3146 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1030 144.9688 376.0198 298.8578 21.8965 -2743.7938 -248.0936 0.0000 0.0000 287.3807 -1862.7639 78.3830 -1860.8977 -1860.1843 78.3830 ENERGY: 1031 139.4167 373.4627 299.1921 21.8735 -2744.0964 -248.8190 0.0000 0.0000 295.6894 -1863.2811 80.6491 -1861.5855 -1860.2771 80.6491 ENERGY: 1032 149.6424 369.9619 299.3369 21.7105 -2744.2073 -249.2814 0.0000 0.0000 290.3097 -1862.5274 79.1818 -1860.5795 -1860.2988 79.1818 ENERGY: 1033 163.6415 366.2965 299.3219 21.4297 -2743.7888 -249.6447 0.0000 0.0000 281.2620 -1861.4818 76.7141 -1859.1853 -1860.2296 76.7141 ENERGY: 1034 165.4719 362.9030 299.1774 21.0551 -2742.6186 -249.9999 0.0000 0.0000 282.5749 -1861.4363 77.0722 -1859.1249 -1860.1596 77.0722 ENERGY: 1035 153.8626 360.3046 298.9255 20.6080 -2740.7454 -250.2904 0.0000 0.0000 294.9128 -1862.4223 80.4373 -1860.4402 -1860.1754 80.4373 ENERGY: 1036 142.7704 359.1817 298.5846 20.1061 -2738.5102 -250.3833 0.0000 0.0000 305.0157 -1863.2351 83.1929 -1861.5249 -1860.2570 83.1929 ENERGY: 1037 144.2306 359.8700 298.1770 19.5640 -2736.3950 -250.2063 0.0000 0.0000 301.8223 -1862.9373 82.3219 -1861.1291 -1860.3078 82.3219 ENERGY: 1038 154.8488 361.8628 297.7338 18.9953 -2734.8002 -249.8022 0.0000 0.0000 289.2283 -1861.9334 78.8869 -1859.7921 -1860.2715 78.8869 ENERGY: 1039 161.2442 363.9762 297.2908 18.4143 -2733.8952 -249.2647 0.0000 0.0000 280.8469 -1861.3874 76.6009 -1859.0649 -1860.1938 76.6009 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1040 156.2668 365.1326 296.8807 17.8362 -2733.5950 -248.6530 0.0000 0.0000 284.2961 -1861.8356 77.5416 -1859.6623 -1860.1612 77.5416 ENERGY: 1041 146.4379 365.0330 296.5246 17.2775 -2733.6255 -248.0001 0.0000 0.0000 293.6806 -1862.6721 80.1012 -1860.7770 -1860.2014 80.1012 ENERGY: 1042 143.4073 364.1029 296.2280 16.7550 -2733.6397 -247.3971 0.0000 0.0000 297.5934 -1862.9503 81.1685 -1861.1481 -1860.2603 81.1685 ENERGY: 1043 150.7667 362.8764 295.9845 16.2850 -2733.3829 -247.0345 0.0000 0.0000 292.0760 -1862.4287 79.6636 -1860.4538 -1860.2689 79.6636 ENERGY: 1044 160.8765 361.5363 295.7851 15.8828 -2732.8490 -247.1174 0.0000 0.0000 284.1526 -1861.7331 77.5025 -1859.5279 -1860.2181 77.5025 ENERGY: 1045 163.7552 360.0720 295.6276 15.5621 -2732.3064 -247.7000 0.0000 0.0000 283.3740 -1861.6155 77.2901 -1859.3715 -1860.1642 77.2901 ENERGY: 1046 157.5272 358.7814 295.5175 15.3372 -2732.1387 -248.6106 0.0000 0.0000 291.4059 -1862.1801 79.4808 -1860.1227 -1860.1658 79.4808 ENERGY: 1047 149.7623 358.4418 295.4584 15.2224 -2732.6098 -249.5797 0.0000 0.0000 300.4761 -1862.8285 81.9547 -1860.9848 -1860.2243 81.9547 ENERGY: 1048 149.1524 359.8289 295.4385 15.2303 -2733.7267 -250.4360 0.0000 0.0000 301.6143 -1862.8984 82.2651 -1861.0756 -1860.2840 82.2651 ENERGY: 1049 156.4496 363.0073 295.4235 15.3677 -2735.2517 -251.1716 0.0000 0.0000 293.8367 -1862.3385 80.1438 -1860.3284 -1860.2888 80.1438 TIMING: 1050 CPU: 5.99509, 0.0167975/step Wall: 6.85711, 0.017566/step, 0.00121986 hours remaining, 8280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1050 163.9363 367.1218 295.3623 15.6324 -2736.7987 -251.8566 0.0000 0.0000 284.8436 -1861.7589 77.6910 -1859.5567 -1860.2397 77.6910 ENERGY: 1051 163.9543 370.9313 295.2028 16.0121 -2737.9448 -252.5373 0.0000 0.0000 282.5995 -1861.7820 77.0789 -1859.5904 -1860.1912 77.0789 ENERGY: 1052 157.4557 373.5762 294.9098 16.4846 -2738.3723 -253.2181 0.0000 0.0000 286.8098 -1862.3543 78.2272 -1860.3572 -1860.1911 78.2272 ENERGY: 1053 153.0605 374.8797 294.4762 17.0217 -2738.0414 -253.8930 0.0000 0.0000 289.7105 -1862.7857 79.0184 -1860.9361 -1860.2270 79.0184 ENERGY: 1054 157.2518 375.0285 293.9228 17.5918 -2737.2654 -254.5584 0.0000 0.0000 285.5006 -1862.5283 77.8702 -1860.5960 -1860.2413 77.8702 ENERGY: 1055 166.6350 374.1126 293.2906 18.1604 -2736.5705 -255.2002 0.0000 0.0000 277.7367 -1861.8355 75.7525 -1859.6740 -1860.2013 75.7525 ENERGY: 1056 171.4358 372.0710 292.6290 18.6900 -2736.4072 -255.7484 0.0000 0.0000 275.8294 -1861.5004 75.2324 -1859.2264 -1860.1425 75.2324 ENERGY: 1057 166.5453 369.0762 291.9848 19.1402 -2736.9227 -256.0468 0.0000 0.0000 284.2858 -1861.9371 77.5388 -1859.8058 -1860.1295 77.5388 ENERGY: 1058 157.3299 365.8713 291.3926 19.4710 -2737.9231 -255.9327 0.0000 0.0000 297.0977 -1862.6933 81.0333 -1860.8109 -1860.1812 81.0333 ENERGY: 1059 153.4467 363.5733 290.8707 19.6481 -2738.9938 -255.3823 0.0000 0.0000 303.8650 -1862.9723 82.8790 -1861.1809 -1860.2492 82.8790 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1060 157.9731 363.0125 290.4231 19.6479 -2739.6766 -254.5597 0.0000 0.0000 300.6468 -1862.5328 82.0013 -1860.5948 -1860.2711 82.0013 ENERGY: 1061 164.4002 364.2114 290.0439 19.4633 -2739.6509 -253.7178 0.0000 0.0000 293.3241 -1861.9259 80.0040 -1859.7867 -1860.2375 80.0040 ENERGY: 1062 164.5810 366.4890 289.7244 19.1090 -2738.8815 -253.0336 0.0000 0.0000 290.1831 -1861.8286 79.1473 -1859.6587 -1860.1966 79.1473 ENERGY: 1063 158.1202 369.0181 289.4603 18.6232 -2737.6503 -252.5373 0.0000 0.0000 292.6872 -1862.2785 79.8303 -1860.2605 -1860.1952 79.8303 ENERGY: 1064 152.5200 371.2326 289.2558 18.0638 -2736.4018 -252.2115 0.0000 0.0000 294.8627 -1862.6784 80.4237 -1860.7956 -1860.2271 80.4237 ENERGY: 1065 154.3241 372.7693 289.1229 17.4981 -2735.4848 -252.1047 0.0000 0.0000 291.3628 -1862.5122 79.4691 -1860.5751 -1860.2460 79.4691 ENERGY: 1066 161.5255 373.2346 289.0747 16.9926 -2734.9563 -252.3128 0.0000 0.0000 284.5027 -1861.9389 77.5980 -1859.8098 -1860.2211 77.5980 ENERGY: 1067 165.7271 372.2725 289.1185 16.6037 -2734.5588 -252.8739 0.0000 0.0000 282.0949 -1861.6160 76.9413 -1859.3762 -1860.1769 76.9413 ENERGY: 1068 161.5240 369.9749 289.2528 16.3726 -2733.8728 -253.6957 0.0000 0.0000 288.4939 -1861.9502 78.6866 -1859.8175 -1860.1665 78.6866 ENERGY: 1069 152.5252 367.1651 289.4697 16.3224 -2732.5622 -254.6109 0.0000 0.0000 299.0683 -1862.6223 81.5707 -1860.7101 -1860.2108 81.5707 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1070 147.2647 365.1169 289.7565 16.4545 -2730.5814 -255.5015 0.0000 0.0000 304.5513 -1862.9390 83.0662 -1861.1306 -1860.2731 83.0662 ENERGY: 1071 149.7497 364.8514 290.0968 16.7487 -2728.2273 -256.3282 0.0000 0.0000 300.4986 -1862.6103 81.9609 -1860.6925 -1860.2987 81.9609 ENERGY: 1072 155.4855 366.5956 290.4691 17.1651 -2725.9953 -257.0633 0.0000 0.0000 291.2854 -1862.0579 79.4479 -1859.9575 -1860.2732 79.4479 ENERGY: 1073 157.3468 369.8029 290.8463 17.6522 -2724.3361 -257.6537 0.0000 0.0000 284.4414 -1861.9003 77.5813 -1859.7495 -1860.2343 77.5813 ENERGY: 1074 154.0957 373.5770 291.1989 18.1569 -2723.4674 -258.0647 0.0000 0.0000 282.2737 -1862.2298 76.9900 -1860.1919 -1860.2232 76.9900 ENERGY: 1075 151.3983 377.0472 291.5014 18.6346 -2723.3150 -258.3389 0.0000 0.0000 280.5296 -1862.5428 76.5143 -1860.6127 -1860.2379 76.5143 ENERGY: 1076 154.3955 379.4511 291.7413 19.0545 -2723.5634 -258.5817 0.0000 0.0000 275.1258 -1862.3770 75.0404 -1860.3943 -1860.2400 75.0404 ENERGY: 1077 160.9893 380.1015 291.9269 19.4004 -2723.7946 -258.8850 0.0000 0.0000 268.3884 -1861.8732 73.2028 -1859.7236 -1860.2049 73.2028 ENERGY: 1078 163.9210 378.5259 292.0894 19.6681 -2723.7101 -259.2654 0.0000 0.0000 267.1636 -1861.6075 72.8687 -1859.3681 -1860.1559 72.8687 ENERGY: 1079 159.1457 374.7773 292.2763 19.8616 -2723.3594 -259.6386 0.0000 0.0000 275.0251 -1861.9120 75.0130 -1859.7712 -1860.1401 75.0130 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1080 150.6802 369.6093 292.5357 19.9904 -2723.1999 -259.8592 0.0000 0.0000 287.7521 -1862.4916 78.4842 -1860.5405 -1860.1750 78.4842 ENERGY: 1081 146.3650 364.2944 292.9019 20.0684 -2723.8780 -259.8369 0.0000 0.0000 297.3163 -1862.7689 81.0929 -1860.9076 -1860.2280 81.0929 ENERGY: 1082 149.4954 360.1856 293.3871 20.1121 -2725.8512 -259.6071 0.0000 0.0000 299.7422 -1862.5359 81.7545 -1860.5962 -1860.2533 81.7545 ENERGY: 1083 155.7967 358.2957 293.9802 20.1376 -2729.1085 -259.2626 0.0000 0.0000 298.0041 -1862.1568 81.2805 -1860.0914 -1860.2414 81.2805 ENERGY: 1084 158.8344 359.0724 294.6506 20.1588 -2733.1360 -258.8483 0.0000 0.0000 297.1558 -1862.1125 81.0491 -1860.0334 -1860.2251 81.0491 ENERGY: 1085 157.2915 362.3538 295.3535 20.1865 -2737.0988 -258.3516 0.0000 0.0000 297.8338 -1862.4313 81.2340 -1860.4593 -1860.2373 81.2340 ENERGY: 1086 155.6644 367.4234 296.0383 20.2279 -2740.1226 -257.7623 0.0000 0.0000 295.8677 -1862.6631 80.6978 -1860.7689 -1860.2694 80.6978 ENERGY: 1087 157.8843 373.1255 296.6556 20.2861 -2741.5999 -257.1154 0.0000 0.0000 288.3311 -1862.4327 78.6422 -1860.4620 -1860.2805 78.6422 ENERGY: 1088 161.9163 378.0623 297.1658 20.3599 -2741.4505 -256.5000 0.0000 0.0000 278.5193 -1861.9268 75.9660 -1859.7879 -1860.2486 75.9660 ENERGY: 1089 162.2780 380.8935 297.5458 20.4438 -2740.1937 -256.0286 0.0000 0.0000 273.3612 -1861.7001 74.5591 -1859.4853 -1860.2017 74.5591 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1090 157.5021 380.6944 297.7930 20.5294 -2738.7137 -255.7801 0.0000 0.0000 275.9805 -1861.9943 75.2735 -1859.8761 -1860.1856 75.2735 ENERGY: 1091 152.8707 377.2738 297.9246 20.6091 -2737.7995 -255.7943 0.0000 0.0000 282.4881 -1862.4274 77.0485 -1860.4513 -1860.2084 77.0485 ENERGY: 1092 154.3341 371.3124 297.9688 20.6782 -2737.7295 -256.1116 0.0000 0.0000 287.0649 -1862.4828 78.2968 -1860.5231 -1860.2340 78.2968 ENERGY: 1093 161.0230 364.2048 297.9524 20.7355 -2738.1500 -256.7507 0.0000 0.0000 288.8040 -1862.1810 78.7711 -1860.1188 -1860.2319 78.7711 ENERGY: 1094 166.1088 357.6157 297.8924 20.7805 -2738.2890 -257.6224 0.0000 0.0000 291.4830 -1862.0310 79.5019 -1859.9172 -1860.2169 79.5019 ENERGY: 1095 165.1021 352.9341 297.7934 20.8110 -2737.3592 -258.5217 0.0000 0.0000 296.9250 -1862.3153 80.9861 -1860.2952 -1860.2249 80.9861 ENERGY: 1096 160.8183 350.8884 297.6492 20.8215 -2734.9433 -259.2478 0.0000 0.0000 301.3285 -1862.6851 82.1872 -1860.7883 -1860.2598 82.1872 ENERGY: 1097 158.7388 351.4682 297.4446 20.8033 -2731.2097 -259.7200 0.0000 0.0000 299.8389 -1862.6359 81.7809 -1860.7246 -1860.2836 81.7809 ENERGY: 1098 159.5150 354.0964 297.1582 20.7445 -2726.8860 -259.9726 0.0000 0.0000 293.1364 -1862.2082 79.9528 -1860.1579 -1860.2658 79.9528 ENERGY: 1099 158.9775 357.8661 296.7697 20.6324 -2722.9983 -260.0839 0.0000 0.0000 286.9030 -1861.9337 78.2527 -1859.7963 -1860.2239 78.2527 TIMING: 1100 CPU: 6.83796, 0.0168574/step Wall: 7.70301, 0.0169181/step, 0.000939893 hours remaining, 8280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1100 155.1603 361.7300 296.2696 20.4563 -2720.4710 -260.1185 0.0000 0.0000 284.8727 -1862.1007 77.6989 -1860.0230 -1860.2001 77.6989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100 WRITING COORDINATES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART VELOCITIES ENERGY: 1101 151.8944 364.6689 295.6680 20.2108 -2719.7546 -260.0941 0.0000 0.0000 285.0291 -1862.3775 77.7416 -1860.3942 -1860.2060 77.7416 ENERGY: 1102 153.6577 365.9253 294.9969 19.8952 -2720.6448 -260.0024 0.0000 0.0000 283.8488 -1862.3232 77.4196 -1860.3217 -1860.2137 77.4196 ENERGY: 1103 159.1070 365.2902 294.3044 19.5147 -2722.3810 -259.8691 0.0000 0.0000 282.0030 -1862.0309 76.9162 -1859.9295 -1860.2028 76.9162 ENERGY: 1104 162.5742 363.2738 293.6432 19.0793 -2723.9911 -259.7567 0.0000 0.0000 283.2111 -1861.9662 77.2457 -1859.8393 -1860.1912 77.2457 ENERGY: 1105 161.2788 360.9474 293.0561 18.6026 -2724.7232 -259.6942 0.0000 0.0000 288.2662 -1862.2661 78.6245 -1860.2349 -1860.2060 78.6245 ENERGY: 1106 158.1008 359.4534 292.5645 18.0990 -2724.3554 -259.6419 0.0000 0.0000 293.2332 -1862.5464 79.9792 -1860.6054 -1860.2401 79.9792 ENERGY: 1107 156.6867 359.4961 292.1646 17.5825 -2723.2410 -259.5302 0.0000 0.0000 294.3672 -1862.4740 80.2885 -1860.5074 -1860.2608 80.2885 ENERGY: 1108 156.6462 361.1584 291.8323 17.0698 -2722.0907 -259.3047 0.0000 0.0000 292.4609 -1862.2277 79.7686 -1860.1795 -1860.2545 79.7686 ENERGY: 1109 155.5471 364.0568 291.5353 16.5831 -2721.6188 -258.9369 0.0000 0.0000 290.6478 -1862.1855 79.2741 -1860.1249 -1860.2417 79.2741 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1110 153.7448 367.5662 291.2471 16.1504 -2722.2029 -258.4349 0.0000 0.0000 289.5780 -1862.3513 78.9823 -1860.3480 -1860.2426 78.9823 ENERGY: 1111 154.1892 370.9308 290.9560 15.8021 -2723.6923 -257.8618 0.0000 0.0000 287.2846 -1862.3914 78.3567 -1860.4030 -1860.2482 78.3567 ENERGY: 1112 157.6420 373.3510 290.6653 15.5658 -2725.4550 -257.3232 0.0000 0.0000 283.3733 -1862.1808 77.2899 -1860.1229 -1860.2386 77.2899 ENERGY: 1113 160.9418 374.1955 290.3862 15.4622 -2726.6666 -256.9282 0.0000 0.0000 280.6088 -1862.0002 76.5359 -1859.8816 -1860.2176 76.5359 ENERGY: 1114 161.0929 373.2956 290.1283 15.5014 -2726.7203 -256.7577 0.0000 0.0000 281.3627 -1862.0969 76.7416 -1860.0090 -1860.2089 76.7416 ENERGY: 1115 158.9604 371.0782 289.8942 15.6824 -2725.5471 -256.8266 0.0000 0.0000 284.4480 -1862.3105 77.5831 -1860.2917 -1860.2199 77.5831 ENERGY: 1116 157.2275 368.3542 289.6818 15.9942 -2723.6553 -257.0597 0.0000 0.0000 287.1210 -1862.3362 78.3121 -1860.3247 -1860.2300 78.3121 ENERGY: 1117 156.2826 365.8828 289.4919 16.4193 -2721.8559 -257.3445 0.0000 0.0000 288.9186 -1862.2051 78.8024 -1860.1503 -1860.2239 78.8024 ENERGY: 1118 154.6328 364.0480 289.3339 16.9381 -2720.8503 -257.6119 0.0000 0.0000 291.2912 -1862.2181 79.4495 -1860.1697 -1860.2150 79.4495 ENERGY: 1119 152.8602 362.8440 289.2278 17.5330 -2720.9300 -257.8416 0.0000 0.0000 293.8671 -1862.4394 80.1521 -1860.4674 -1860.2231 80.1521 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1120 154.1817 362.0622 289.1981 18.1897 -2721.8996 -258.0258 0.0000 0.0000 293.7393 -1862.5543 80.1173 -1860.6232 -1860.2408 80.1173 ENERGY: 1121 159.8821 361.4559 289.2670 18.8940 -2723.1905 -258.1670 0.0000 0.0000 289.5229 -1862.3357 78.9672 -1860.3334 -1860.2418 78.9672 ENERGY: 1122 166.2978 360.8082 289.4472 19.6258 -2724.1104 -258.2899 0.0000 0.0000 284.2030 -1862.0184 77.5162 -1859.9109 -1860.2195 77.5162 ENERGY: 1123 168.5019 359.9792 289.7399 20.3545 -2724.1759 -258.4097 0.0000 0.0000 282.0086 -1862.0016 76.9177 -1859.8885 -1860.1990 76.9177 ENERGY: 1124 166.2246 358.9919 290.1354 21.0376 -2723.4016 -258.4779 0.0000 0.0000 283.2014 -1862.2887 77.2430 -1860.2713 -1860.2033 77.2430 ENERGY: 1125 163.8903 358.0846 290.6137 21.6251 -2722.3382 -258.3989 0.0000 0.0000 284.0564 -1862.4669 77.4763 -1860.5093 -1860.2212 77.4763 ENERGY: 1126 164.5119 357.6354 291.1458 22.0669 -2721.7737 -258.1311 0.0000 0.0000 282.2710 -1862.2738 76.9893 -1860.2523 -1860.2222 76.9893 ENERGY: 1127 165.6716 358.0006 291.6942 22.3234 -2722.2872 -257.7525 0.0000 0.0000 280.3766 -1861.9733 76.4726 -1859.8516 -1860.1987 76.4726 ENERGY: 1128 163.1484 359.3795 292.2148 22.3729 -2723.9596 -257.4035 0.0000 0.0000 282.2309 -1862.0167 76.9784 -1859.9094 -1860.1813 76.9784 ENERGY: 1129 157.4064 361.7380 292.6594 22.2154 -2726.3712 -257.1695 0.0000 0.0000 287.0997 -1862.4217 78.3063 -1860.4487 -1860.1999 78.3063 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1130 153.9644 364.7688 292.9804 21.8711 -2728.7946 -257.0318 0.0000 0.0000 289.5491 -1862.6926 78.9744 -1860.8094 -1860.2390 78.9744 ENERGY: 1131 156.4599 367.9244 293.1353 21.3749 -2730.4671 -256.9414 0.0000 0.0000 286.0776 -1862.4363 78.0275 -1860.4687 -1860.2509 78.0275 ENERGY: 1132 161.1899 370.5814 293.0955 20.7710 -2730.8880 -256.9077 0.0000 0.0000 280.2537 -1861.9042 76.4391 -1859.7611 -1860.2148 76.4391 ENERGY: 1133 160.8273 372.2781 292.8547 20.1076 -2730.0644 -256.9742 0.0000 0.0000 279.2409 -1861.7300 76.1628 -1859.5302 -1860.1682 76.1628 ENERGY: 1134 153.4992 372.8332 292.4357 19.4334 -2728.5481 -257.1213 0.0000 0.0000 285.3244 -1862.1436 77.8221 -1860.0810 -1860.1646 77.8221 ENERGY: 1135 145.9041 372.2482 291.8887 18.7943 -2727.1760 -257.2393 0.0000 0.0000 292.9320 -1862.6480 79.8971 -1860.7511 -1860.2081 79.8971 ENERGY: 1136 145.8281 370.5587 291.2834 18.2307 -2726.6312 -257.2261 0.0000 0.0000 295.3421 -1862.6143 80.5544 -1860.7034 -1860.2467 80.5544 ENERGY: 1137 152.7261 367.8582 290.6985 17.7738 -2727.0902 -257.0900 0.0000 0.0000 293.0361 -1862.0876 79.9255 -1859.9994 -1860.2362 79.9255 ENERGY: 1138 158.1778 364.4804 290.2092 17.4423 -2728.1457 -256.9282 0.0000 0.0000 292.9961 -1861.7682 79.9145 -1859.5730 -1860.1963 79.9145 ENERGY: 1139 156.1668 361.0911 289.8764 17.2403 -2729.0159 -256.8225 0.0000 0.0000 299.3272 -1862.1367 81.6413 -1860.0646 -1860.1874 81.6413 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1140 150.5602 358.4894 289.7379 17.1569 -2728.9057 -256.7853 0.0000 0.0000 306.9455 -1862.8010 83.7192 -1860.9506 -1860.2343 83.7192 ENERGY: 1141 150.1326 357.1860 289.8060 17.1715 -2727.3754 -256.8025 0.0000 0.0000 306.9456 -1862.9362 83.7193 -1861.1309 -1860.2903 83.7193 ENERGY: 1142 157.1147 357.0819 290.0690 17.2608 -2724.5823 -256.8941 0.0000 0.0000 297.6275 -1862.3225 81.1778 -1860.3121 -1860.2932 81.1778 ENERGY: 1143 163.9024 357.5512 290.4984 17.4060 -2721.2735 -257.0965 0.0000 0.0000 287.3510 -1861.6609 78.3748 -1859.4290 -1860.2419 78.3748 ENERGY: 1144 162.5425 357.8835 291.0578 17.5945 -2718.4986 -257.4008 0.0000 0.0000 285.0981 -1861.7230 77.7604 -1859.5109 -1860.1989 77.7604 ENERGY: 1145 155.1365 357.6923 291.7110 17.8200 -2717.1584 -257.7265 0.0000 0.0000 290.1346 -1862.3905 79.1341 -1860.4001 -1860.2135 79.1341 ENERGY: 1146 151.7022 356.9614 292.4259 18.0800 -2717.6063 -257.9479 0.0000 0.0000 293.5732 -1862.8117 80.0719 -1860.9608 -1860.2627 80.0719 ENERGY: 1147 157.8621 355.8196 293.1727 18.3730 -2719.4818 -257.9680 0.0000 0.0000 289.7412 -1862.4813 79.0268 -1860.5189 -1860.2828 79.0268 ENERGY: 1148 167.8040 354.3997 293.9200 18.6939 -2721.8621 -257.7894 0.0000 0.0000 282.9750 -1861.8589 77.1813 -1859.6871 -1860.2507 77.1813 ENERGY: 1149 171.2672 352.9298 294.6341 19.0306 -2723.6776 -257.5031 0.0000 0.0000 281.5711 -1861.7479 76.7984 -1859.5377 -1860.2102 76.7984 TIMING: 1150 CPU: 7.68083, 0.0168574/step Wall: 8.5961, 0.0178617/step, 0.000744237 hours remaining, 8280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1150 165.5624 351.8527 295.2825 19.3645 -2724.2017 -257.1988 0.0000 0.0000 287.0656 -1862.2728 78.2970 -1860.2371 -1860.2133 78.2970 ENERGY: 1151 157.8082 351.7073 295.8406 19.6732 -2723.3658 -256.8953 0.0000 0.0000 292.4643 -1862.7674 79.7695 -1860.8969 -1860.2550 79.7695 ENERGY: 1152 155.5799 352.7938 296.2926 19.9344 -2721.7459 -256.5652 0.0000 0.0000 291.0582 -1862.6522 79.3860 -1860.7437 -1860.2843 79.3860 ENERGY: 1153 158.3962 354.9245 296.6294 20.1298 -2720.2587 -256.2115 0.0000 0.0000 284.2678 -1862.1223 77.5339 -1860.0369 -1860.2698 77.5339 ENERGY: 1154 159.9761 357.5169 296.8454 20.2493 -2719.7449 -255.8913 0.0000 0.0000 279.2286 -1861.8198 76.1595 -1859.6321 -1860.2341 76.1595 ENERGY: 1155 156.8425 359.9561 296.9393 20.2935 -2720.6125 -255.6656 0.0000 0.0000 280.2220 -1862.0247 76.4304 -1859.9033 -1860.2190 76.4304 ENERGY: 1156 151.9866 361.9045 296.9212 20.2739 -2722.6439 -255.5355 0.0000 0.0000 284.6799 -1862.4133 77.6463 -1860.4200 -1860.2352 77.6463 ENERGY: 1157 150.2892 363.2976 296.8177 20.2107 -2725.0497 -255.4227 0.0000 0.0000 287.3066 -1862.5505 78.3627 -1860.6032 -1860.2576 78.3627 ENERGY: 1158 152.7420 364.0861 296.6742 20.1289 -2726.8044 -255.2237 0.0000 0.0000 286.0236 -1862.3732 78.0128 -1860.3685 -1860.2597 78.0128 ENERGY: 1159 156.1423 364.0401 296.5487 20.0531 -2727.1331 -254.9039 0.0000 0.0000 283.1220 -1862.1308 77.2214 -1860.0476 -1860.2402 77.2214 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1160 157.0031 362.8484 296.4987 20.0025 -2725.8846 -254.5207 0.0000 0.0000 282.0144 -1862.0381 76.9193 -1859.9254 -1860.2166 76.9193 ENERGY: 1161 154.5096 360.4148 296.5650 19.9875 -2723.5777 -254.1414 0.0000 0.0000 284.1190 -1862.1232 77.4933 -1860.0387 -1860.2060 77.4933 ENERGY: 1162 150.5384 357.0452 296.7623 20.0082 -2721.1280 -253.7719 0.0000 0.0000 288.2382 -1862.3077 78.6168 -1860.2836 -1860.2137 78.6168 ENERGY: 1163 148.2004 353.3527 297.0782 20.0570 -2719.4503 -253.3861 0.0000 0.0000 291.6794 -1862.4687 79.5554 -1860.4977 -1860.2332 79.5554 ENERGY: 1164 149.8655 350.0120 297.4801 20.1239 -2719.1301 -252.9898 0.0000 0.0000 292.1805 -1862.4579 79.6921 -1860.4837 -1860.2478 79.6921 ENERGY: 1165 154.8710 347.6115 297.9253 20.2020 -2720.2278 -252.6201 0.0000 0.0000 290.0036 -1862.2345 79.0983 -1860.1863 -1860.2424 79.0983 ENERGY: 1166 158.9205 346.6619 298.3703 20.2918 -2722.2409 -252.2953 0.0000 0.0000 288.2807 -1862.0109 78.6284 -1859.8878 -1860.2214 78.6284 ENERGY: 1167 157.4807 347.5761 298.7744 20.4004 -2724.2839 -251.9863 0.0000 0.0000 289.9401 -1862.0985 79.0810 -1860.0030 -1860.2121 79.0810 ENERGY: 1168 150.9297 350.4647 299.1010 20.5364 -2725.4905 -251.6271 0.0000 0.0000 293.5890 -1862.4969 80.0763 -1860.5328 -1860.2362 80.0763 ENERGY: 1169 145.1732 354.8632 299.3179 20.7033 -2725.4502 -251.1589 0.0000 0.0000 293.7857 -1862.7658 80.1299 -1860.8912 -1860.2775 80.1299 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1170 145.4152 359.6951 299.3974 20.8957 -2724.3968 -250.5945 0.0000 0.0000 287.0916 -1862.4964 78.3041 -1860.5334 -1860.2895 78.3041 ENERGY: 1171 149.7152 363.6519 299.3193 21.0970 -2723.0386 -250.0292 0.0000 0.0000 277.3996 -1861.8847 75.6606 -1859.7197 -1860.2487 75.6606 ENERGY: 1172 150.8884 365.8124 299.0777 21.2829 -2722.1783 -249.5507 0.0000 0.0000 273.0595 -1861.6081 74.4768 -1859.3519 -1860.1899 74.4768 ENERGY: 1173 145.5871 366.0605 298.6878 21.4274 -2722.3647 -249.1472 0.0000 0.0000 277.7201 -1862.0290 75.7480 -1859.9123 -1860.1745 75.7480 ENERGY: 1174 139.4505 364.9890 298.1869 21.5107 -2723.6993 -248.7383 0.0000 0.0000 285.6147 -1862.6857 77.9013 -1860.7854 -1860.2199 77.9013 ENERGY: 1175 140.8296 363.3975 297.6256 21.5250 -2725.7979 -248.2859 0.0000 0.0000 287.9160 -1862.7900 78.5290 -1860.9211 -1860.2734 78.5290 ENERGY: 1176 149.9187 361.8277 297.0567 21.4755 -2727.9143 -247.8563 0.0000 0.0000 283.2866 -1862.2054 77.2663 -1860.1392 -1860.2718 77.2663 ENERGY: 1177 157.1856 360.4900 296.5293 21.3772 -2729.2512 -247.5637 0.0000 0.0000 279.5592 -1861.6736 76.2496 -1859.4301 -1860.2191 76.2496 ENERGY: 1178 154.3160 359.5057 296.0868 21.2489 -2729.3482 -247.4545 0.0000 0.0000 283.7287 -1861.9164 77.3869 -1859.7565 -1860.1829 77.3869 ENERGY: 1179 144.7704 359.0728 295.7636 21.1067 -2728.3068 -247.4716 0.0000 0.0000 292.3669 -1862.6980 79.7429 -1860.8028 -1860.2098 79.7429 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1180 140.4246 359.3027 295.5803 20.9608 -2726.6994 -247.5463 0.0000 0.0000 294.9128 -1863.0646 80.4373 -1861.2960 -1860.2652 80.4373 ENERGY: 1181 147.6566 359.9220 295.5394 20.8150 -2725.2581 -247.6899 0.0000 0.0000 286.5007 -1862.5143 78.1429 -1860.5654 -1860.2754 78.1429 ENERGY: 1182 159.6875 360.2524 295.6249 20.6695 -2724.5508 -247.9817 0.0000 0.0000 274.6557 -1861.6425 74.9122 -1859.4035 -1860.2194 74.9122 ENERGY: 1183 164.6180 359.6289 295.8066 20.5258 -2724.7787 -248.4911 0.0000 0.0000 271.2499 -1861.4406 73.9833 -1859.1324 -1860.1570 73.9833 ENERGY: 1184 159.3508 357.9420 296.0490 20.3893 -2725.7412 -249.2189 0.0000 0.0000 279.1190 -1862.1100 76.1296 -1860.0215 -1860.1579 76.1296 ENERGY: 1185 152.5373 355.8003 296.3199 20.2704 -2726.9611 -250.0904 0.0000 0.0000 289.2793 -1862.8443 78.9008 -1860.9971 -1860.2201 78.9008 ENERGY: 1186 153.4471 354.1210 296.5959 20.1814 -2727.9156 -250.9911 0.0000 0.0000 291.7422 -1862.8192 79.5725 -1860.9606 -1860.2750 79.5725 ENERGY: 1187 160.7154 353.5187 296.8611 20.1321 -2728.2568 -251.8154 0.0000 0.0000 286.6920 -1862.1530 78.1951 -1860.0700 -1860.2685 78.1951 ENERGY: 1188 164.3644 354.0966 297.1014 20.1268 -2727.9060 -252.5070 0.0000 0.0000 283.0194 -1861.7045 77.1934 -1859.4714 -1860.2204 77.1934 ENERGY: 1189 158.0623 355.7774 297.3008 20.1619 -2727.0121 -253.0751 0.0000 0.0000 286.7594 -1862.0254 78.2135 -1859.9010 -1860.1958 78.2135 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1190 146.8314 358.6260 297.4437 20.2260 -2725.8511 -253.5624 0.0000 0.0000 293.5488 -1862.7376 80.0653 -1860.8536 -1860.2281 80.0653 ENERGY: 1191 141.5504 362.6360 297.5184 20.3019 -2724.7198 -253.9875 0.0000 0.0000 293.6948 -1863.0059 80.1051 -1861.2140 -1860.2826 80.1051 ENERGY: 1192 146.9987 367.2113 297.5188 20.3694 -2723.8236 -254.3431 0.0000 0.0000 283.5769 -1862.4917 77.3455 -1860.5292 -1860.2956 77.3455 ENERGY: 1193 156.8706 371.0774 297.4464 20.4085 -2723.1872 -254.6641 0.0000 0.0000 270.3365 -1861.7121 73.7341 -1859.4893 -1860.2463 73.7341 ENERGY: 1194 160.7755 372.9388 297.3124 20.4001 -2722.6657 -255.0268 0.0000 0.0000 264.8060 -1861.4597 72.2257 -1859.1520 -1860.1802 72.2257 ENERGY: 1195 155.1620 372.3305 297.1391 20.3291 -2722.0681 -255.4266 0.0000 0.0000 270.5799 -1861.9542 73.8005 -1859.8104 -1860.1598 73.8005 ENERGY: 1196 146.4688 369.8345 296.9569 20.1880 -2721.2907 -255.7132 0.0000 0.0000 280.9181 -1862.6375 76.6203 -1860.7201 -1860.1985 76.6203 ENERGY: 1197 143.6076 366.4913 296.7989 19.9829 -2720.3485 -255.7127 0.0000 0.0000 286.3845 -1862.7961 78.1112 -1860.9299 -1860.2491 78.1112 ENERGY: 1198 148.2342 363.0501 296.6936 19.7363 -2719.3216 -255.3963 0.0000 0.0000 284.6799 -1862.3239 77.6463 -1860.2986 -1860.2569 77.6463 ENERGY: 1199 153.3143 359.7807 296.6627 19.4858 -2718.3025 -254.8995 0.0000 0.0000 282.1432 -1861.8152 76.9544 -1859.6198 -1860.2185 76.9544 TIMING: 1200 CPU: 8.5237, 0.0168574/step Wall: 9.43911, 0.0168603/step, 0.000468341 hours remaining, 8280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1200 151.4031 356.8841 296.7192 19.2777 -2717.3858 -254.4051 0.0000 0.0000 285.6060 -1861.9008 77.8989 -1859.7354 -1860.1842 77.8989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES ENERGY: 1201 143.4899 354.8626 296.8641 19.1572 -2716.6685 -254.0166 0.0000 0.0000 293.7802 -1862.5311 80.1284 -1860.5784 -1860.2017 80.1284 ENERGY: 1202 138.3901 354.3090 297.0824 19.1591 -2716.2428 -253.7245 0.0000 0.0000 298.0335 -1862.9932 81.2885 -1861.1970 -1860.2570 81.2885 ENERGY: 1203 142.8969 355.3126 297.3421 19.3019 -2716.2005 -253.5164 0.0000 0.0000 292.1571 -1862.7063 79.6857 -1860.8161 -1860.2872 79.6857 ENERGY: 1204 153.6326 357.1913 297.5973 19.5857 -2716.6596 -253.4671 0.0000 0.0000 280.1952 -1861.9248 76.4231 -1859.7744 -1860.2543 76.4231 ENERGY: 1205 160.2864 358.9292 297.7995 19.9933 -2717.7632 -253.6330 0.0000 0.0000 272.8994 -1861.4885 74.4332 -1859.1915 -1860.1911 74.4332 ENERGY: 1206 157.0334 359.9318 297.9118 20.4940 -2719.6041 -253.9165 0.0000 0.0000 276.2800 -1861.8696 75.3553 -1859.6980 -1860.1652 75.3553 ENERGY: 1207 149.0800 360.3709 297.9164 21.0484 -2722.1190 -254.1094 0.0000 0.0000 285.1914 -1862.6214 77.7858 -1860.6989 -1860.2027 77.7858 ENERGY: 1208 146.5453 360.8297 297.8142 21.6131 -2725.0539 -254.0450 0.0000 0.0000 289.4096 -1862.8869 78.9363 -1861.0523 -1860.2575 78.9363 ENERGY: 1209 152.6454 361.6616 297.6147 22.1450 -2728.0323 -253.6923 0.0000 0.0000 285.2673 -1862.3907 77.8065 -1860.3909 -1860.2651 77.8065 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1210 160.0059 362.7254 297.3237 22.6041 -2730.6716 -253.1492 0.0000 0.0000 279.4123 -1861.7494 76.2096 -1859.5366 -1860.2177 76.2096 ENERGY: 1211 159.4368 363.7325 296.9394 22.9574 -2732.6944 -252.5899 0.0000 0.0000 280.4814 -1861.7370 76.5012 -1859.5206 -1860.1722 76.5012 ENERGY: 1212 150.8423 364.7398 296.4574 23.1819 -2734.0256 -252.1897 0.0000 0.0000 288.6157 -1862.3782 78.7198 -1860.3761 -1860.1836 78.7198 ENERGY: 1213 143.5534 366.1570 295.8790 23.2671 -2734.8381 -252.0450 0.0000 0.0000 295.0931 -1862.9334 80.4865 -1861.1166 -1860.2411 80.4865 ENERGY: 1214 145.8405 368.2319 295.2177 23.2155 -2735.4784 -252.1486 0.0000 0.0000 292.3563 -1862.7651 79.7400 -1860.8924 -1860.2814 79.7400 ENERGY: 1215 155.7744 370.6276 294.5003 23.0418 -2736.2795 -252.4264 0.0000 0.0000 282.6980 -1862.0638 77.1057 -1859.9572 -1860.2614 77.1057 ENERGY: 1216 163.6679 372.6120 293.7628 22.7722 -2737.3755 -252.7630 0.0000 0.0000 275.7130 -1861.6107 75.2006 -1859.3529 -1860.2053 75.2006 ENERGY: 1217 162.9479 373.6765 293.0447 22.4405 -2738.6361 -253.0083 0.0000 0.0000 277.6423 -1861.8924 75.7268 -1859.7279 -1860.1768 75.7268 ENERGY: 1218 157.1016 373.9044 292.3837 22.0843 -2739.7301 -253.0059 0.0000 0.0000 284.6932 -1862.5688 77.6499 -1860.6287 -1860.2081 77.6499 ENERGY: 1219 155.1361 373.6847 291.8131 21.7411 -2740.2513 -252.6620 0.0000 0.0000 287.6780 -1862.8602 78.4640 -1861.0156 -1860.2633 78.4640 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1220 160.8748 373.1272 291.3632 21.4462 -2739.8675 -252.0401 0.0000 0.0000 282.6756 -1862.4206 77.0996 -1860.4280 -1860.2775 77.0996 ENERGY: 1221 168.2476 371.8899 291.0624 21.2295 -2738.4950 -251.3918 0.0000 0.0000 275.7174 -1861.7400 75.2018 -1859.5205 -1860.2306 75.2018 ENERGY: 1222 168.1124 369.6539 290.9341 21.1122 -2736.4409 -251.0294 0.0000 0.0000 276.0511 -1861.6065 75.2928 -1859.3438 -1860.1716 75.2928 ENERGY: 1223 159.0787 366.6984 290.9916 21.1025 -2734.3756 -251.1123 0.0000 0.0000 285.4142 -1862.2025 77.8466 -1860.1406 -1860.1637 77.8466 ENERGY: 1224 149.8211 363.8926 291.2291 21.1919 -2733.0581 -251.5617 0.0000 0.0000 295.6146 -1862.8705 80.6287 -1861.0332 -1860.2123 80.6287 ENERGY: 1225 149.6995 362.1059 291.6173 21.3546 -2732.9660 -252.1815 0.0000 0.0000 297.5132 -1862.8571 81.1466 -1861.0165 -1860.2593 81.1466 ENERGY: 1226 158.1224 361.6840 292.1061 21.5498 -2734.0734 -252.8240 0.0000 0.0000 291.2356 -1862.1995 79.4344 -1860.1396 -1860.2523 79.4344 ENERGY: 1227 165.1396 362.4782 292.6343 21.7270 -2735.8895 -253.4254 0.0000 0.0000 285.6405 -1861.6953 77.9083 -1859.4661 -1860.2063 77.9083 ENERGY: 1228 162.9391 364.2394 293.1425 21.8345 -2737.6951 -253.9487 0.0000 0.0000 287.5335 -1861.9548 78.4246 -1859.8109 -1860.1851 78.4246 ENERGY: 1229 154.8506 366.8485 293.5829 21.8302 -2738.8503 -254.3653 0.0000 0.0000 293.4459 -1862.6575 80.0372 -1860.7469 -1860.2228 80.0372 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1230 151.1080 370.1342 293.9245 21.6931 -2739.0669 -254.6969 0.0000 0.0000 293.9767 -1862.9273 80.1820 -1861.1062 -1860.2792 80.1820 ENERGY: 1231 156.4746 373.5429 294.1523 21.4290 -2738.5377 -255.0410 0.0000 0.0000 285.5835 -1862.3963 77.8928 -1860.3980 -1860.2874 77.8928 ENERGY: 1232 164.6812 376.1505 294.2643 21.0698 -2737.8248 -255.5264 0.0000 0.0000 275.5299 -1861.6555 75.1506 -1859.4100 -1860.2331 75.1506 ENERGY: 1233 166.2129 377.1742 294.2681 20.6661 -2737.5403 -256.2462 0.0000 0.0000 273.9225 -1861.5427 74.7122 -1859.2601 -1860.1711 74.7122 ENERGY: 1234 159.7034 376.5550 294.1816 20.2747 -2738.0166 -257.2175 0.0000 0.0000 282.3665 -1862.1529 77.0153 -1860.0754 -1860.1601 77.0153 ENERGY: 1235 153.1878 375.0179 294.0351 19.9468 -2739.1673 -258.3713 0.0000 0.0000 292.5852 -1862.7659 79.8025 -1860.8955 -1860.1983 79.8025 ENERGY: 1236 154.2036 373.5304 293.8705 19.7174 -2740.5737 -259.5716 0.0000 0.0000 296.0921 -1862.7312 80.7590 -1860.8515 -1860.2327 80.7590 ENERGY: 1237 161.0355 372.6918 293.7355 19.6009 -2741.6944 -260.6600 0.0000 0.0000 293.0884 -1862.2023 79.9397 -1860.1470 -1860.2253 79.9397 ENERGY: 1238 165.2767 372.6127 293.6783 19.5907 -2742.1016 -261.5003 0.0000 0.0000 290.5638 -1861.8797 79.2511 -1859.7162 -1860.1958 79.2511 ENERGY: 1239 161.9690 373.2674 293.7416 19.6631 -2741.6848 -261.9903 0.0000 0.0000 292.8828 -1862.1512 79.8836 -1860.0759 -1860.1944 79.8836 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1240 155.1515 374.7735 293.9614 19.7837 -2740.7440 -262.0527 0.0000 0.0000 296.4583 -1862.6683 80.8589 -1860.7620 -1860.2393 80.8589 ENERGY: 1241 152.8870 377.1999 294.3658 19.9138 -2739.8792 -261.6603 0.0000 0.0000 294.3737 -1862.7992 80.2903 -1860.9327 -1860.2936 80.2903 ENERGY: 1242 158.1573 380.1352 294.9725 20.0186 -2739.6963 -260.9033 0.0000 0.0000 284.9525 -1862.3634 77.7207 -1860.3489 -1860.3049 77.7207 ENERGY: 1243 165.9857 382.5987 295.7834 20.0735 -2740.5066 -260.0127 0.0000 0.0000 274.2728 -1861.8051 74.8078 -1859.6040 -1860.2621 74.8078 ENERGY: 1244 169.2956 383.5426 296.7795 20.0694 -2742.1972 -259.2942 0.0000 0.0000 270.1299 -1861.6744 73.6778 -1859.4320 -1860.2040 73.6778 ENERGY: 1245 166.3555 382.5469 297.9174 20.0153 -2744.3114 -259.0026 0.0000 0.0000 274.4293 -1862.0496 74.8505 -1859.9360 -1860.1770 74.8505 ENERGY: 1246 161.8270 380.0639 299.1339 19.9379 -2746.2584 -259.2203 0.0000 0.0000 282.0121 -1862.5039 76.9187 -1860.5450 -1860.1905 76.9187 ENERGY: 1247 161.0604 377.0181 300.3548 19.8753 -2747.5519 -259.8441 0.0000 0.0000 286.4978 -1862.5895 78.1421 -1860.6609 -1860.2152 78.1421 ENERGY: 1248 164.3122 374.2068 301.5075 19.8694 -2748.0126 -260.6918 0.0000 0.0000 286.5116 -1862.2970 78.1459 -1860.2699 -1860.2213 78.1459 ENERGY: 1249 166.9503 372.0544 302.5302 19.9549 -2747.8588 -261.5768 0.0000 0.0000 285.9272 -1862.0187 77.9865 -1859.8950 -1860.2119 77.9865 TIMING: 1250 CPU: 9.36458, 0.0168174/step Wall: 10.3234, 0.0176862/step, 0.000245641 hours remaining, 8280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1250 164.9853 370.7691 303.3768 20.1506 -2747.5954 -262.3135 0.0000 0.0000 288.5281 -1862.0989 78.6959 -1859.9959 -1860.2153 78.6959 ENERGY: 1251 159.7645 370.5187 304.0144 20.4537 -2747.7133 -262.7576 0.0000 0.0000 293.2562 -1862.4634 79.9855 -1860.4755 -1860.2494 79.9855 ENERGY: 1252 156.7340 371.3645 304.4197 20.8401 -2748.3846 -262.8827 0.0000 0.0000 295.2062 -1862.7028 80.5173 -1860.7903 -1860.2958 80.5173 ENERGY: 1253 159.4696 373.0794 304.5778 21.2703 -2749.3482 -262.7900 0.0000 0.0000 291.2227 -1862.5184 79.4309 -1860.5434 -1860.3141 79.4309 ENERGY: 1254 165.3523 375.1244 304.4837 21.6982 -2750.0229 -262.6507 0.0000 0.0000 283.9515 -1862.0635 77.4476 -1859.9394 -1860.2834 77.4476 ENERGY: 1255 167.8362 376.8848 304.1438 22.0781 -2749.7580 -262.6614 0.0000 0.0000 279.6735 -1861.8030 76.2808 -1859.5969 -1860.2270 76.2808 ENERGY: 1256 163.2689 377.9650 303.5768 22.3702 -2748.1184 -263.0032 0.0000 0.0000 281.9318 -1862.0089 76.8968 -1859.8766 -1860.1904 76.8968 ENERGY: 1257 154.9461 378.2620 302.8178 22.5443 -2745.1183 -263.7620 0.0000 0.0000 287.8674 -1862.4425 78.5157 -1860.4593 -1860.1946 78.5157 ENERGY: 1258 149.7457 377.7948 301.9175 22.5815 -2741.2920 -264.8725 0.0000 0.0000 291.5101 -1862.6148 79.5093 -1860.6918 -1860.2180 79.5093 ENERGY: 1259 150.9326 376.5404 300.9363 22.4736 -2737.5150 -266.1595 0.0000 0.0000 290.4451 -1862.3465 79.2188 -1860.3341 -1860.2251 79.2188 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1260 155.2000 374.4581 299.9330 22.2219 -2734.6205 -267.4285 0.0000 0.0000 288.2608 -1861.9751 78.6230 -1859.8361 -1860.2086 78.6230 ENERGY: 1261 157.1556 371.6601 298.9561 21.8379 -2733.0149 -268.5314 0.0000 0.0000 289.9776 -1861.9589 79.0913 -1859.8103 -1860.1954 79.0913 ENERGY: 1262 155.7840 368.5510 298.0422 21.3434 -2732.5060 -269.3705 0.0000 0.0000 295.8163 -1862.3397 80.6837 -1860.3142 -1860.2137 80.6837 ENERGY: 1263 155.2079 365.7618 297.2175 20.7722 -2732.4204 -269.8557 0.0000 0.0000 300.6316 -1862.6851 81.9971 -1860.7725 -1860.2549 81.9971 ENERGY: 1264 158.9511 363.8625 296.4998 20.1686 -2731.9186 -269.9211 0.0000 0.0000 299.7655 -1862.5922 81.7609 -1860.6486 -1860.2794 81.7609 ENERGY: 1265 164.7975 363.0537 295.8978 19.5850 -2730.3632 -269.6189 0.0000 0.0000 294.4800 -1862.1680 80.3193 -1860.0851 -1860.2614 80.3193 ENERGY: 1266 166.7612 363.1001 295.4097 19.0741 -2727.6237 -269.1375 0.0000 0.0000 290.5131 -1861.9030 79.2373 -1859.7352 -1860.2189 79.2373 ENERGY: 1267 162.0856 363.5493 295.0217 18.6808 -2724.1918 -268.6915 0.0000 0.0000 291.4575 -1862.0884 79.4949 -1859.9866 -1860.1927 79.4949 ENERGY: 1268 154.9554 364.0121 294.7087 18.4336 -2721.0112 -268.3866 0.0000 0.0000 294.8070 -1862.4811 80.4085 -1860.5141 -1860.2016 80.4085 ENERGY: 1269 152.3745 364.2760 294.4359 18.3397 -2719.0751 -268.1811 0.0000 0.0000 295.2244 -1862.6057 80.5223 -1860.6827 -1860.2249 80.5223 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1270 156.8453 364.2537 294.1605 18.3855 -2718.9866 -267.9626 0.0000 0.0000 290.9857 -1862.3183 79.3662 -1860.2991 -1860.2306 79.3662 ENERGY: 1271 164.0714 363.9364 293.8364 18.5425 -2720.6800 -267.6470 0.0000 0.0000 285.9798 -1861.9605 78.0009 -1859.8188 -1860.2142 78.0009 ENERGY: 1272 167.9373 363.4430 293.4245 18.7735 -2723.4089 -267.2223 0.0000 0.0000 285.1050 -1861.9479 77.7623 -1859.7972 -1860.2015 77.7623 ENERGY: 1273 166.8486 363.0661 292.9071 19.0393 -2726.0216 -266.7281 0.0000 0.0000 288.5944 -1862.2942 78.7140 -1860.2549 -1860.2161 78.7140 ENERGY: 1274 164.5154 363.1715 292.2980 19.3026 -2727.4380 -266.2250 0.0000 0.0000 291.7633 -1862.6122 79.5783 -1860.6776 -1860.2487 79.5783 ENERGY: 1275 164.9710 363.9624 291.6447 19.5317 -2727.1184 -265.8005 0.0000 0.0000 290.2478 -1862.5612 79.1649 -1860.6112 -1860.2670 79.1649 ENERGY: 1276 167.9447 365.2808 291.0190 19.7043 -2725.2864 -265.5684 0.0000 0.0000 284.6942 -1862.2119 77.6502 -1860.1481 -1860.2519 77.6502 ENERGY: 1277 169.6741 366.6296 290.5007 19.8082 -2722.7877 -265.6411 0.0000 0.0000 279.8749 -1861.9412 76.3358 -1859.7894 -1860.2168 76.3358 ENERGY: 1278 167.7833 367.4356 290.1564 19.8414 -2720.6891 -266.0839 0.0000 0.0000 279.5387 -1862.0175 76.2441 -1859.8924 -1860.1932 76.2441 ENERGY: 1279 164.4705 367.3588 290.0269 19.8105 -2719.8433 -266.8451 0.0000 0.0000 282.7001 -1862.3217 77.1063 -1860.2987 -1860.1975 77.1063 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1280 164.3159 366.4113 290.1244 19.7282 -2720.5825 -267.7317 0.0000 0.0000 285.2467 -1862.4877 77.8009 -1860.5212 -1860.2143 77.8009 ENERGY: 1281 168.9547 364.8626 290.4387 19.6110 -2722.5996 -268.5100 0.0000 0.0000 284.9277 -1862.3149 77.7139 -1860.2923 -1860.2150 77.7139 ENERGY: 1282 174.4821 363.1161 290.9450 19.4765 -2725.0529 -269.0412 0.0000 0.0000 284.0674 -1862.0071 77.4792 -1859.8832 -1860.1907 77.4792 ENERGY: 1283 174.9020 361.6693 291.6126 19.3415 -2726.9207 -269.3123 0.0000 0.0000 286.7449 -1861.9627 78.2095 -1859.8247 -1860.1656 78.2095 ENERGY: 1284 168.4272 361.0862 292.4078 19.2216 -2727.4944 -269.3445 0.0000 0.0000 293.3819 -1862.3142 80.0198 -1860.2938 -1860.1729 80.0198 ENERGY: 1285 159.7636 361.8828 293.2944 19.1316 -2726.7309 -269.1105 0.0000 0.0000 299.0391 -1862.7300 81.5628 -1860.8482 -1860.2148 81.5628 ENERGY: 1286 155.3872 364.3286 294.2332 19.0852 -2725.2315 -268.5709 0.0000 0.0000 298.0131 -1862.7550 81.2829 -1860.8819 -1860.2557 81.2829 ENERGY: 1287 156.7778 368.2553 295.1838 19.0951 -2723.8941 -267.7642 0.0000 0.0000 290.0065 -1862.3399 79.0991 -1860.3292 -1860.2580 79.0991 ENERGY: 1288 159.3690 373.0095 296.1045 19.1711 -2723.4944 -266.8209 0.0000 0.0000 280.7376 -1861.9235 76.5711 -1859.7754 -1860.2239 76.5711 ENERGY: 1289 158.4870 377.6231 296.9533 19.3181 -2724.3959 -265.8830 0.0000 0.0000 275.9691 -1861.9283 75.2704 -1859.7832 -1860.1925 75.2704 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1290 155.0521 381.1069 297.6913 19.5336 -2726.4342 -265.0171 0.0000 0.0000 275.8092 -1862.2583 75.2268 -1860.2238 -1860.1927 75.2268 ENERGY: 1291 154.0017 382.6918 298.2876 19.8062 -2728.9716 -264.2262 0.0000 0.0000 275.9774 -1862.4332 75.2727 -1860.4565 -1860.2106 75.2727 ENERGY: 1292 157.4639 381.9837 298.7239 20.1151 -2731.1489 -263.5470 0.0000 0.0000 274.2074 -1862.2018 74.7899 -1860.1467 -1860.2102 74.7899 ENERGY: 1293 161.3687 379.1165 298.9969 20.4307 -2732.2965 -263.0734 0.0000 0.0000 273.5974 -1861.8598 74.6236 -1859.6894 -1860.1814 74.6236 ENERGY: 1294 159.8936 374.8778 299.1202 20.7183 -2732.2892 -262.8520 0.0000 0.0000 278.6547 -1861.8767 76.0029 -1859.7115 -1860.1533 76.0029 ENERGY: 1295 152.4140 370.6193 299.1254 20.9452 -2731.5839 -262.8126 0.0000 0.0000 288.9717 -1862.3209 78.8169 -1860.3042 -1860.1614 78.8169 ENERGY: 1296 144.6986 367.8324 299.0577 21.0872 -2730.9223 -262.8320 0.0000 0.0000 298.3026 -1862.7758 81.3619 -1860.9110 -1860.2076 81.3619 ENERGY: 1297 143.0685 367.5246 298.9646 21.1322 -2730.9317 -262.8352 0.0000 0.0000 300.2727 -1862.8043 81.8993 -1860.9481 -1860.2562 81.8993 ENERGY: 1298 148.1555 369.7413 298.8837 21.0805 -2731.8618 -262.8387 0.0000 0.0000 294.4317 -1862.4077 80.3061 -1860.4180 -1860.2699 80.3061 ENERGY: 1299 154.8214 373.5595 298.8379 20.9455 -2733.5207 -262.9284 0.0000 0.0000 286.2882 -1861.9967 78.0850 -1859.8697 -1860.2459 78.0850 TIMING: 1300 CPU: 10.2015, 0.0167375/step Wall: 11.1622, 0.0167751/step, 0 hours remaining, 8280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1300 157.8005 377.5930 298.8369 20.7499 -2735.3681 -263.2005 0.0000 0.0000 281.6384 -1861.9498 76.8168 -1859.8084 -1860.2148 76.8168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300 WRITING COORDINATES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1300 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 1300 WRITING VELOCITIES TO OUTPUT FILE AT STEP 1300 ========================================== WallClock: 11.635944 CPUTime: 10.289436 Memory: 8280 kB