main_MD> Reading input file read_input> Process type: growth read_input> Input for metadynamics has been read read_input> Metadynamics has not been chosen. read_input> Reading initial positions from../seed.xyz read_input> Finish reading initial positions read_input> Validating positions read_input> Initializing random number generator read_input> Checking program read_rgl> START READING FILE ../pot.pot read_rgl>> END READING FILE ../pot.pot READ_RGL>> atomic speciesAgAg imet1 4 imet2 4 READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999 read_rgl> PARAMETERS SELECTION FOR IMET1 :: Ag 4 ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999 p :: 10.850000000000000 q :: 3.1800000000000002 ATOMIC RADIUS :: 1.4450000999999999 choice_pot> values: frac = 0.12062503764379931 arete = 4.0870774781009569 choice_pot> mass is== 108.00000000000000 for elem1= read_input> ntipo1 = 55 ntipo2 = 0 read_input> Finish reading input main_MD> Allocating global variables main_MD> Number of outputs that will be created: 950 main_MD> Size of nv and nvoiz: 74 7400 main_MD> Size of nv and nvoiz: 74 7400 main_MD> Number of time-steps (npas) = 50000 main_MD> Number of CVs (num_cv) = 1 main_MD> Max allowed number of atoms = 2900 main_MD> Max number of atoms = 74 main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance main_MD> collvar_wanted = F main_MD> INPUT AND POTENTIAL FILE READING IS DONE main_MD> THERMALIZATION IS STARTING init> 0.17360185607051037 7.6367816392796842E-002 -0.10302275578301499 initial drift of cluster / NP1 for coalescence init> 0.32436222945668236 0.32810190917016085 0.28141299377379403 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8596158565290337E-003 preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084 preparo> END t=0 TIME STEP force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.00000 -0.00000 0.00000 force_rgl> df(natom) 0.00000 0.00000 2.88576 preparo> THERMALIZATION PROCESS AT 299.38168639311766 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -137.57732320016254 2.5632352971624148 -140.14055849732495 3.6564285253000721E-004 preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE main_MD> Time-loop is starting for growth main_MD> Now the computation of EXECUTION TIME starts force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 1.18740 0.30435 0.66987 force_rgl> df(natom) 0.00000 0.00000 0.00000 5.0000 56 0 -137.80577 3.26362 1.85856 -137.99591 312.56267 10.0000 56 0 -139.87443 2.23350 1.80722 -138.74727 402.63599 15.0000 56 0 -140.19038 2.00192 1.72689 -139.92309 336.65621 20.0000 56 0 -139.83298 2.23923 1.72011 -140.02234 321.03142 25.0000 56 0 -140.49106 1.85929 1.69884 -140.33370 298.74733 30.0000 56 0 -139.88946 2.23597 1.70518 -140.24090 309.20481 35.0000 56 0 -139.71902 2.33893 1.73550 -139.79703 337.14759 40.0000 56 0 -140.21220 2.32082 1.73339 -139.82805 328.60301 45.0000 56 0 -140.27278 2.07695 1.68661 -140.51264 287.82385 50.0000 56 0 -140.01474 1.77818 1.70756 -140.20603 307.28256 55.0000 56 0 -140.32485 2.18477 1.70377 -140.26155 304.00254 60.0000 56 0 -139.87745 2.15202 1.70673 -140.21816 308.21876 65.0000 56 0 -140.10617 2.48531 1.72638 -139.93058 327.40971 70.0000 56 0 -140.13280 2.46977 1.70465 -140.24866 304.50452 75.0000 56 0 -140.48809 2.08610 1.71117 -140.15329 314.64077 80.0000 56 0 -139.78903 2.16550 1.71328 -140.12232 316.11480 85.0000 56 0 -140.57404 1.90417 1.71868 -140.04323 319.21860 90.0000 56 0 -140.62236 1.97931 1.67230 -140.72215 276.22128 95.0000 56 0 -140.58439 2.60661 1.69010 -140.46163 292.93443 100.0000 56 0 -140.60166 1.90935 1.67890 -140.62560 279.71089 105.0000 56 0 -140.44672 2.19800 1.67554 -140.67471 278.93081 110.0000 56 0 -140.42786 2.10082 1.68149 -140.58765 289.70163 115.0000 56 0 -140.49930 1.82150 1.70027 -140.31278 304.87165 120.0000 56 0 -139.35525 2.59373 1.72814 -139.90487 326.73212 125.0000 56 0 -140.56511 2.09752 1.71451 -140.10427 315.18159 130.0000 56 0 -139.85450 2.28991 1.70428 -140.25413 305.49361 135.0000 56 0 -139.88444 2.48332 1.73753 -139.76746 338.12921 140.0000 56 0 -139.63085 2.54385 1.72600 -139.93615 326.68141 145.0000 56 0 -140.02023 2.19072 1.73662 -139.78077 330.33691 150.0000 56 0 -140.13472 2.08978 1.73134 -139.85795 333.36985 155.0000 56 0 -139.80853 2.44969 1.71342 -140.12035 314.14444 160.0000 56 0 -139.82217 2.13248 1.70727 -140.21028 309.19681 165.0000 56 0 -140.37968 2.51674 1.71056 -140.16211 314.57131 170.0000 56 0 -140.49323 2.06651 1.69382 -140.40713 295.16981 175.0000 56 0 -140.34167 2.42729 1.70224 -140.28395 303.52732 180.0000 56 0 -140.57223 2.01362 1.69152 -140.44079 292.03579 185.0000 56 0 -140.34245 2.43192 1.68285 -140.56777 285.79494 190.0000 56 0 -140.31841 2.45764 1.71242 -140.13492 317.95893 195.0000 56 0 -140.36594 1.96525 1.70224 -140.28397 304.95775 200.0000 56 0 -140.19342 2.26299 1.70627 -140.22492 312.03443 205.0000 56 0 -140.23863 2.04982 1.71312 -140.12472 318.24346 210.0000 56 0 -140.37413 2.25700 1.69547 -140.38300 298.96279 215.0000 56 0 -140.02889 2.36573 1.70016 -140.31432 300.50088 220.0000 56 0 -139.84562 2.50471 1.72862 -139.89775 330.22339 225.0000 56 0 -140.17659 2.26837 1.72114 -140.00734 322.68277 230.0000 56 0 -140.13120 2.37416 1.71273 -140.13046 314.33357 235.0000 56 0 -139.66852 2.54735 1.72790 -139.90834 327.01305 240.0000 56 0 -140.19304 2.35475 1.72500 -139.95073 319.51270 245.0000 56 0 -140.71687 1.95098 1.69226 -140.42994 293.22004 250.0000 56 0 -140.60266 1.81847 1.69640 -140.36938 292.39182 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.28402 0.19591 -2.13798 force_rgl> df(natom) 0.00000 0.00000 0.00000 255.0000 57 0 -140.23752 2.48616 1.88936 -140.16673 309.82598 260.0000 57 0 -141.85914 2.66530 1.84698 -140.79442 413.38344 265.0000 57 0 -142.10688 2.62331 1.76448 -142.01636 340.22852 270.0000 57 0 -142.04957 2.63192 1.74595 -142.29081 320.05370 275.0000 57 0 -142.32784 1.93757 1.74752 -142.26757 317.45741 280.0000 57 0 -142.24337 2.27656 1.74760 -142.26630 318.33278 285.0000 57 0 -142.56706 2.15443 1.74899 -142.24576 317.13066 290.0000 57 0 -142.41357 2.23376 1.73055 -142.51886 306.01422 295.0000 57 0 -142.15153 2.60540 1.73567 -142.44310 313.58244 300.0000 57 0 -142.48803 2.24184 1.74480 -142.30791 321.80167 305.0000 57 0 -143.04261 1.84457 1.70526 -142.89347 285.54301 310.0000 57 0 -142.78173 1.78547 1.69963 -142.97686 283.84187 315.0000 57 0 -142.39032 1.98531 1.70998 -142.82358 299.16162 320.0000 57 0 -142.68607 2.27955 1.72584 -142.58868 312.82917 325.0000 57 0 -142.34498 2.17701 1.73391 -142.46911 321.95570 330.0000 57 0 -142.14904 2.76014 1.75331 -142.18185 326.34712 335.0000 57 0 -142.99084 2.07484 1.73150 -142.50485 312.30923 340.0000 57 0 -142.58333 2.43610 1.71653 -142.72658 295.45041 345.0000 57 0 -142.95104 2.31902 1.71291 -142.78014 286.73250 350.0000 57 0 -142.66777 2.14571 1.72383 -142.61838 304.39016 355.0000 57 0 -142.48880 2.05348 1.72501 -142.60098 301.12712 360.0000 57 0 -143.00394 2.18514 1.72329 -142.62648 300.88615 365.0000 57 0 -142.30361 2.35659 1.71724 -142.71599 294.94586 370.0000 57 0 -142.28070 2.53491 1.75021 -142.22765 323.89671 375.0000 57 0 -142.75778 2.09241 1.72369 -142.62042 300.59332 380.0000 57 0 -142.75481 2.33898 1.71122 -142.80524 298.13360 385.0000 57 0 -142.57656 2.30039 1.71754 -142.71165 312.62728 390.0000 57 0 -142.98086 2.04188 1.72345 -142.62403 310.34651 395.0000 57 0 -143.10557 2.24860 1.70135 -142.95131 290.23940 400.0000 57 0 -142.87072 2.31859 1.69969 -142.97595 294.30377 405.0000 57 0 -142.93740 1.99996 1.69731 -143.01121 286.96288 410.0000 57 0 -142.88658 2.13393 1.71233 -142.78877 308.04496 415.0000 57 0 -142.58654 1.91726 1.71513 -142.74735 305.83015 420.0000 57 0 -143.41364 1.75127 1.68202 -143.23772 274.94116 425.0000 57 0 -143.08719 1.88699 1.68971 -143.12382 284.12711 430.0000 57 0 -143.33113 2.16994 1.67403 -143.35601 262.32336 435.0000 57 0 -142.46658 2.33617 1.70905 -142.83732 296.12712 440.0000 57 0 -142.44611 2.70076 1.73281 -142.48539 319.74813 445.0000 57 0 -142.37309 2.42774 1.71823 -142.70139 309.42527 450.0000 57 0 -142.30725 2.22402 1.73976 -142.38253 327.86134 455.0000 57 0 -142.46947 2.06885 1.72384 -142.61832 311.47296 460.0000 57 0 -142.59994 2.76227 1.71798 -142.70504 305.61516 465.0000 57 0 -142.53611 2.69345 1.74501 -142.30468 334.99114 470.0000 57 0 -142.90565 2.09821 1.71048 -142.81617 299.03609 475.0000 57 0 -143.05475 1.97079 1.70612 -142.88069 294.69222 480.0000 57 0 -143.20355 2.05989 1.70168 -142.94655 293.53228 485.0000 57 0 -143.09249 1.90978 1.71199 -142.79383 298.48944 490.0000 57 0 -142.37765 2.13452 1.70534 -142.89235 293.35902 495.0000 57 0 -142.34781 2.50815 1.73876 -142.39723 325.99978 500.0000 57 0 -142.02953 2.90610 1.75030 -142.22634 335.87322 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.83806 0.72996 0.72829 force_rgl> df(natom) 0.00000 0.00000 0.00000 505.0000 58 0 -142.58442 3.52740 1.94873 -141.90091 374.84875 510.0000 58 0 -144.60724 2.54448 1.82168 -143.80457 382.95387 515.0000 58 0 -145.47925 2.34320 1.73634 -145.08326 314.91168 520.0000 58 0 -145.47746 1.98726 1.70058 -145.61901 285.39486 525.0000 58 0 -145.37999 1.91453 1.70766 -145.51298 288.59626 530.0000 58 0 -145.71864 1.85175 1.70951 -145.48528 277.90714 535.0000 58 0 -145.52589 1.82769 1.69986 -145.62979 266.44530 540.0000 58 0 -144.61711 2.38837 1.73922 -145.04009 304.16452 545.0000 58 0 -144.95557 2.38379 1.76893 -144.59486 334.63680 550.0000 58 0 -144.69383 2.47204 1.75669 -144.77834 322.61572 555.0000 58 0 -144.48128 2.47710 1.76717 -144.62126 331.85476 560.0000 58 0 -145.13222 2.17028 1.75358 -144.82490 317.85609 565.0000 58 0 -145.36803 2.04023 1.71603 -145.38761 278.81927 570.0000 58 0 -145.09780 2.14829 1.70352 -145.57498 271.96808 575.0000 58 0 -144.80721 2.30994 1.75841 -144.75258 316.28063 580.0000 58 0 -145.86481 1.74217 1.72372 -145.27231 289.28925 585.0000 58 0 -144.70489 2.51933 1.71833 -145.35315 281.72390 590.0000 58 0 -144.69842 2.16207 1.76630 -144.63431 321.77854 595.0000 58 0 -145.12832 2.23535 1.76426 -144.66496 324.10889 600.0000 58 0 -145.72152 1.98713 1.71625 -145.38425 283.59450 605.0000 58 0 -145.40637 2.58137 1.70336 -145.57736 296.38275 610.0000 58 0 -145.83772 1.67948 1.71724 -145.36934 311.14693 615.0000 58 0 -145.66007 2.11407 1.70087 -145.61472 294.62544 620.0000 58 0 -145.03612 2.14643 1.71639 -145.38221 308.39899 625.0000 58 0 -145.69307 2.04631 1.71616 -145.38558 312.95281 630.0000 58 0 -145.62089 2.10917 1.70071 -145.61715 295.33640 635.0000 58 0 -145.43500 2.29104 1.70762 -145.51359 304.84754 640.0000 58 0 -146.07321 1.98267 1.69721 -145.66960 302.87516 645.0000 58 0 -145.57221 2.17120 1.70755 -145.51457 302.90086 650.0000 58 0 -145.53062 2.12945 1.70575 -145.54164 306.01196 655.0000 58 0 -145.74984 2.13757 1.68934 -145.78750 286.03962 660.0000 58 0 -145.52763 2.17895 1.69450 -145.71020 289.28904 665.0000 58 0 -145.98295 1.77035 1.69769 -145.66231 294.00867 670.0000 58 0 -145.48842 2.39298 1.68969 -145.78217 290.27795 675.0000 58 0 -145.31449 2.54268 1.72580 -145.24122 321.54493 680.0000 58 0 -145.13131 2.23894 1.73371 -145.12264 327.43734 685.0000 58 0 -144.74880 2.41665 1.76188 -144.70049 356.15621 690.0000 58 0 -144.26154 3.12457 1.76827 -144.60473 359.56752 695.0000 58 0 -145.22377 2.45368 1.74947 -144.88657 343.19364 700.0000 58 0 -145.27979 2.59061 1.73734 -145.06817 334.45992 705.0000 58 0 -145.24745 2.40097 1.72611 -145.23646 320.80697 710.0000 58 0 -145.89210 2.12193 1.70133 -145.60787 298.76314 715.0000 58 0 -145.58211 2.25246 1.70284 -145.58512 299.96539 720.0000 58 0 -145.76818 2.35233 1.70778 -145.51110 303.43855 725.0000 58 0 -145.61806 2.40859 1.69881 -145.64560 295.20831 730.0000 58 0 -145.09154 2.22094 1.71841 -145.35182 316.04631 735.0000 58 0 -145.57020 2.26954 1.71898 -145.34339 316.79744 740.0000 58 0 -145.64705 1.78426 1.70493 -145.55392 300.67933 745.0000 58 0 -145.39160 2.32766 1.70223 -145.59426 298.56815 750.0000 58 0 -145.26753 2.56714 1.71983 -145.33065 314.02283 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.59982 1.66594 0.28806 force_rgl> df(natom) 0.00000 0.00000 0.00000 755.0000 59 0 -145.49033 3.13964 1.88279 -145.51552 325.75296 760.0000 59 0 -147.24685 2.68380 1.81642 -146.52134 378.21980 765.0000 59 0 -147.61538 2.24540 1.73667 -147.73000 302.95880 770.0000 59 0 -147.76180 1.90256 1.75096 -147.51342 315.86239 775.0000 59 0 -147.64821 2.30977 1.75063 -147.51847 309.73993 780.0000 59 0 -147.08104 2.26377 1.74688 -147.57524 305.10357 785.0000 59 0 -147.27874 2.83556 1.76707 -147.26925 326.19031 790.0000 59 0 -148.16617 2.31564 1.73684 -147.72742 307.06644 795.0000 59 0 -148.30468 1.99132 1.70722 -148.17643 277.15689 800.0000 59 0 -147.51851 2.44825 1.73607 -147.73918 301.79032 805.0000 59 0 -147.27005 2.32909 1.74290 -147.63556 309.18323 810.0000 59 0 -147.56194 2.15149 1.73683 -147.72761 299.82691 815.0000 59 0 -147.48207 2.50901 1.75091 -147.51423 312.84683 820.0000 59 0 -147.22765 2.16000 1.75388 -147.46917 320.18969 825.0000 59 0 -147.99259 2.30285 1.73625 -147.73641 304.77971 830.0000 59 0 -147.73698 2.21333 1.73909 -147.69332 310.04840 835.0000 59 0 -148.11630 2.16517 1.73053 -147.82312 298.56594 840.0000 59 0 -147.70986 2.51021 1.72598 -147.89197 290.77261 845.0000 59 0 -147.01406 2.20237 1.77878 -147.09184 345.15841 850.0000 59 0 -147.56235 2.26528 1.75286 -147.48466 314.89606 855.0000 59 0 -147.41838 2.32992 1.75010 -147.52646 318.03050 860.0000 59 0 -147.53164 2.25682 1.76479 -147.30390 319.71403 865.0000 59 0 -147.24858 2.35793 1.76471 -147.30501 321.34113 870.0000 59 0 -147.14597 2.36966 1.75960 -147.38251 317.72586 875.0000 59 0 -147.53386 2.25687 1.76234 -147.34093 320.53340 880.0000 59 0 -147.37288 2.47947 1.75084 -147.51523 309.90191 885.0000 59 0 -147.66626 2.08617 1.75065 -147.51815 324.47965 890.0000 59 0 -147.62974 2.58027 1.74565 -147.59399 310.92511 895.0000 59 0 -147.76729 2.07649 1.74160 -147.65524 303.16319 900.0000 59 0 -147.82328 2.42331 1.75399 -147.46756 320.77417 905.0000 59 0 -147.46224 2.43480 1.73340 -147.77966 314.30851 910.0000 59 0 -147.99411 2.57098 1.72865 -147.85158 310.58594 915.0000 59 0 -147.74661 2.80867 1.72066 -147.97272 302.47266 920.0000 59 0 -147.17929 2.80914 1.75265 -147.48786 335.13546 925.0000 59 0 -147.63253 2.23597 1.75655 -147.42872 330.79598 930.0000 59 0 -148.17614 2.17663 1.72077 -147.97106 303.03356 935.0000 59 0 -147.64180 2.54067 1.73056 -147.82268 311.31624 940.0000 59 0 -147.64950 2.26460 1.74324 -147.63040 325.60894 945.0000 59 0 -147.34384 2.36763 1.74276 -147.63770 324.06964 950.0000 59 0 -148.49076 2.03174 1.71899 -147.99794 300.27914 955.0000 59 0 -148.61113 1.78417 1.67725 -148.63058 261.54469 960.0000 59 0 -147.92217 2.26994 1.70932 -148.14448 287.92617 965.0000 59 0 -147.70514 2.51141 1.72583 -147.89431 305.54871 970.0000 59 0 -148.02682 2.09262 1.74063 -147.66997 320.46713 975.0000 59 0 -147.73106 2.19148 1.71481 -148.06129 295.39183 980.0000 59 0 -147.73714 2.40510 1.74432 -147.61415 325.07624 985.0000 59 0 -148.55626 2.13445 1.71180 -148.10698 292.66212 990.0000 59 0 -148.03178 2.24438 1.69841 -148.30996 279.82706 995.0000 59 0 -147.91352 2.06472 1.73901 -147.69458 317.63215 1000.0000 59 0 -148.22445 2.25419 1.72960 -147.83711 307.53151 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.24619 -1.37656 -3.31143 force_rgl> df(natom) 0.00000 0.00000 0.00000 1005.0000 60 0 -147.97374 3.20041 1.88243 -148.14946 298.96673 1010.0000 60 0 -149.98832 2.70865 1.83657 -148.85240 390.35963 1015.0000 60 0 -150.17069 2.65960 1.76346 -149.97284 346.54313 1020.0000 60 0 -150.38403 2.24674 1.74909 -150.19316 330.81910 1025.0000 60 0 -150.27896 2.61767 1.73718 -150.37569 320.18132 1030.0000 60 0 -150.81776 2.40271 1.73817 -150.36042 320.62382 1035.0000 60 0 -150.44650 2.78272 1.72353 -150.58484 304.09066 1040.0000 60 0 -150.78135 2.06190 1.70960 -150.79830 297.89996 1045.0000 60 0 -150.53715 2.61187 1.70708 -150.83698 292.73459 1050.0000 60 0 -150.39809 2.44862 1.75793 -150.05764 339.51413 1055.0000 60 0 -150.56103 2.34968 1.73185 -150.45740 316.43686 1060.0000 60 0 -150.62816 2.27901 1.70550 -150.86125 291.06507 1065.0000 60 0 -150.40562 2.70702 1.73448 -150.41706 314.33419 1070.0000 60 0 -151.05014 2.08224 1.71634 -150.69499 297.73616 1075.0000 60 0 -150.62576 2.29345 1.71579 -150.70347 303.26053 1080.0000 60 0 -151.09291 2.16983 1.71582 -150.70303 303.77058 1085.0000 60 0 -150.63735 2.65720 1.70677 -150.84167 291.58607 1090.0000 60 0 -151.08329 2.28028 1.71941 -150.64806 299.12198 1095.0000 60 0 -150.75123 2.66704 1.68618 -151.15736 271.51088 1100.0000 60 0 -151.12688 2.42095 1.70371 -150.88857 291.31264 1105.0000 60 0 -150.66061 2.20994 1.70133 -150.92513 286.59655 1110.0000 60 0 -149.75804 2.61874 1.75423 -150.11432 333.31571 1115.0000 60 0 -150.21875 2.48771 1.74422 -150.26775 327.03639 1120.0000 60 0 -150.07962 2.80992 1.74217 -150.29920 326.66625 1125.0000 60 0 -151.10452 2.30530 1.70338 -150.89373 289.63755 1130.0000 60 0 -151.06499 2.06068 1.69089 -151.08517 277.87627 1135.0000 60 0 -151.31779 1.71038 1.68555 -151.16699 272.79447 1140.0000 60 0 -151.44324 2.05035 1.66232 -151.52293 249.54018 1145.0000 60 0 -150.30586 2.64605 1.69334 -151.04759 276.27334 1150.0000 60 0 -149.54710 2.58544 1.76934 -149.88270 353.23472 1155.0000 60 0 -150.12786 2.34571 1.76206 -149.99428 343.29793 1160.0000 60 0 -149.89906 2.90654 1.76327 -149.97577 344.48476 1165.0000 60 0 -150.51975 2.55960 1.75249 -150.14095 332.32417 1170.0000 60 0 -150.54848 2.61105 1.73241 -150.44875 317.39944 1175.0000 60 0 -150.60258 2.47144 1.71867 -150.65936 303.44133 1180.0000 60 0 -150.09754 2.50916 1.73474 -150.41309 319.98536 1185.0000 60 0 -150.40842 2.51999 1.74842 -150.20338 333.33365 1190.0000 60 0 -150.58279 2.25957 1.70448 -150.87681 285.90065 1195.0000 60 0 -150.47505 2.51073 1.71049 -150.78475 296.30389 1200.0000 60 0 -150.91613 2.31039 1.73400 -150.42441 322.53708 1205.0000 60 0 -150.59016 2.35153 1.70010 -150.94390 284.06117 1210.0000 60 0 -150.71893 2.44765 1.72269 -150.59773 307.48385 1215.0000 60 0 -150.61769 2.22651 1.72922 -150.49772 309.42302 1220.0000 60 0 -150.29615 2.51172 1.73105 -150.46963 313.92864 1225.0000 60 0 -150.97756 2.02071 1.71936 -150.64871 299.40304 1230.0000 60 0 -150.60306 2.08408 1.71213 -150.75961 296.56941 1235.0000 60 0 -150.62892 2.19664 1.72766 -150.52163 310.94860 1240.0000 60 0 -150.43278 2.52075 1.70809 -150.82149 296.05333 1245.0000 60 0 -150.29041 2.40828 1.74683 -150.22770 334.13134 1250.0000 60 0 -150.49001 2.39460 1.73183 -150.45761 318.54803 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.26987 -0.53833 2.95610 force_rgl> df(natom) 0.00000 0.00000 0.00000 1255.0000 61 0 -151.06742 2.92785 1.90483 -150.43271 337.56310 1260.0000 61 0 -153.00948 2.48989 1.79981 -152.06012 368.92856 1265.0000 61 0 -153.17858 2.47140 1.71289 -153.40707 295.16485 1270.0000 61 0 -153.68519 2.23975 1.70749 -153.49079 283.98399 1275.0000 61 0 -153.16237 2.43455 1.72884 -153.15984 305.48108 1280.0000 61 0 -152.88044 2.76536 1.75234 -152.79570 327.69317 1285.0000 61 0 -153.50226 2.19728 1.72382 -153.23764 300.50108 1290.0000 61 0 -153.78941 2.16571 1.70722 -153.49488 284.77980 1295.0000 61 0 -153.27606 2.30337 1.70296 -153.56090 279.23964 1300.0000 61 0 -153.57414 1.94785 1.73587 -153.05089 312.74983 1305.0000 61 0 -153.11043 2.19014 1.72223 -153.26235 303.50726 1310.0000 61 0 -152.88993 2.35106 1.72840 -153.16673 303.43787 1315.0000 61 0 -153.36502 2.22177 1.75524 -152.75073 328.09944 1320.0000 61 0 -152.88302 2.31813 1.72498 -153.21970 302.32202 1325.0000 61 0 -153.28955 2.28251 1.71962 -153.30271 292.82284 1330.0000 61 0 -153.03567 2.22650 1.72823 -153.16931 305.31517 1335.0000 61 0 -153.89650 1.97622 1.71568 -153.36385 288.14188 1340.0000 61 0 -153.22958 2.37352 1.70532 -153.52441 281.73079 1345.0000 61 0 -153.33576 2.29826 1.72739 -153.18237 303.09360 1350.0000 61 0 -153.27566 2.36121 1.71463 -153.38008 292.23458 1355.0000 61 0 -153.85248 2.24146 1.71319 -153.40242 293.25022 1360.0000 61 0 -153.16545 2.54459 1.70474 -153.53341 282.97545 1365.0000 61 0 -153.23196 2.51493 1.73287 -153.09750 301.74862 1370.0000 61 0 -153.24922 2.56372 1.72888 -153.15924 306.25040 1375.0000 61 0 -152.96585 2.49536 1.73994 -152.98781 316.02401 1380.0000 61 0 -153.10064 2.38900 1.72789 -153.17458 304.54183 1385.0000 61 0 -152.79101 2.61219 1.76156 -152.65283 340.06915 1390.0000 61 0 -153.43386 2.24540 1.75445 -152.76297 330.82074 1395.0000 61 0 -153.23864 2.38795 1.71701 -153.34312 294.79149 1400.0000 61 0 -153.89505 1.88198 1.70563 -153.51955 282.76760 1405.0000 61 0 -153.31521 2.40796 1.69110 -153.74467 270.35714 1410.0000 61 0 -153.41614 2.33047 1.73891 -153.00377 314.70487 1415.0000 61 0 -153.62984 2.23173 1.70510 -153.52775 282.26072 1420.0000 61 0 -153.98314 2.25276 1.67159 -154.04703 249.87934 1425.0000 61 0 -153.30258 2.26191 1.71345 -153.39842 292.84723 1430.0000 61 0 -153.52976 2.24872 1.71906 -153.31137 298.61002 1435.0000 61 0 -153.07666 2.46330 1.72351 -153.24242 301.01585 1440.0000 61 0 -153.63202 2.31675 1.72155 -153.27288 301.82244 1445.0000 61 0 -153.51440 2.03838 1.70415 -153.54247 281.05945 1450.0000 61 0 -152.97595 2.46138 1.72202 -153.26551 298.22838 1455.0000 61 0 -152.93945 2.38415 1.74346 -152.93327 321.98429 1460.0000 61 0 -153.23474 2.35603 1.71864 -153.31787 297.06004 1465.0000 61 0 -152.82085 2.70497 1.74311 -152.93871 316.17154 1470.0000 61 0 -152.47859 2.54434 1.75352 -152.77738 327.21779 1475.0000 61 0 -153.16098 2.07480 1.74174 -152.95994 316.90317 1480.0000 61 0 -153.02381 2.28001 1.72935 -153.15198 304.67363 1485.0000 61 0 -152.66708 2.49706 1.74348 -152.93298 324.13327 1490.0000 61 0 -153.38196 2.24508 1.74213 -152.95401 317.07974 1495.0000 61 0 -153.17802 2.39054 1.71066 -153.44155 288.88700 1500.0000 61 0 -153.85666 2.19931 1.70165 -153.58126 278.34012 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.47644 -1.60091 2.68335 force_rgl> df(natom) 0.00000 0.00000 0.00000 1505.0000 62 0 -153.92482 2.57311 1.85214 -153.88646 263.83591 1510.0000 62 0 -155.21859 2.47077 1.80712 -154.59170 348.65621 1515.0000 62 0 -154.99324 2.69316 1.78041 -155.01002 331.85674 1520.0000 62 0 -155.28000 2.43457 1.78853 -154.88292 331.68055 1525.0000 62 0 -155.68799 2.13120 1.75703 -155.37625 304.65177 1530.0000 62 0 -155.37829 2.49411 1.73772 -155.67872 296.50843 1535.0000 62 0 -155.58674 2.55013 1.74346 -155.58886 308.82489 1540.0000 62 0 -155.74864 2.31307 1.74029 -155.63856 299.58056 1545.0000 62 0 -156.61245 1.80178 1.70329 -156.21810 281.34948 1550.0000 62 0 -156.45763 1.93281 1.70528 -156.18692 283.16419 1555.0000 62 0 -155.91038 2.72958 1.70248 -156.23075 282.06427 1560.0000 62 0 -155.88880 2.26497 1.72342 -155.90280 298.50655 1565.0000 62 0 -156.13669 2.35616 1.71417 -156.04767 292.81340 1570.0000 62 0 -155.87055 2.65783 1.72746 -155.83954 300.79855 1575.0000 62 0 -155.80785 2.36657 1.72295 -155.91018 302.50941 1580.0000 62 0 -155.71001 2.33939 1.73519 -155.71849 313.84640 1585.0000 62 0 -155.08172 2.74372 1.77013 -155.17106 345.06397 1590.0000 62 0 -156.27130 2.14196 1.74653 -155.54080 318.24402 1595.0000 62 0 -155.84857 2.48599 1.71897 -155.97256 291.50841 1600.0000 62 0 -156.05631 2.22944 1.72129 -155.93620 299.00589 1605.0000 62 0 -156.25176 1.89557 1.71507 -156.03354 295.04472 1610.0000 62 0 -156.19087 2.37425 1.68547 -156.49721 267.49022 1615.0000 62 0 -155.88997 2.42483 1.73232 -155.76341 311.27954 1620.0000 62 0 -156.11320 2.25866 1.71880 -155.97519 298.41119 1625.0000 62 0 -156.19662 2.33675 1.71359 -156.05681 293.66360 1630.0000 62 0 -156.52739 2.11375 1.69321 -156.37601 273.92710 1635.0000 62 0 -155.42802 2.90275 1.70037 -156.26385 280.05297 1640.0000 62 0 -156.10789 2.17379 1.72139 -155.93456 298.70560 1645.0000 62 0 -156.96918 1.68544 1.68878 -156.44545 268.84415 1650.0000 62 0 -155.95306 2.51335 1.68012 -156.58107 258.42253 1655.0000 62 0 -155.65317 2.39023 1.72259 -155.91585 299.34611 1660.0000 62 0 -156.40627 2.07059 1.72020 -155.95320 299.41579 1665.0000 62 0 -156.54705 1.95314 1.69066 -156.41596 271.44528 1670.0000 62 0 -156.35218 2.15841 1.69651 -156.32436 272.80538 1675.0000 62 0 -155.57711 2.61131 1.71495 -156.03541 291.21271 1680.0000 62 0 -155.79059 2.42592 1.74821 -155.51440 324.17463 1685.0000 62 0 -155.92554 2.42861 1.74257 -155.60288 315.28760 1690.0000 62 0 -156.04740 1.97105 1.71275 -156.06994 290.72449 1695.0000 62 0 -155.90968 2.41601 1.70327 -156.21842 280.49299 1700.0000 62 0 -155.82981 2.71030 1.73104 -155.78341 310.59107 1705.0000 62 0 -156.00052 2.12688 1.73262 -155.75862 305.10816 1710.0000 62 0 -155.58022 2.25518 1.73094 -155.78499 308.14829 1715.0000 62 0 -156.18541 2.63722 1.72391 -155.89506 300.39036 1720.0000 62 0 -156.18665 2.33648 1.70927 -156.12442 287.52069 1725.0000 62 0 -156.14335 2.38290 1.72200 -155.92506 300.47275 1730.0000 62 0 -155.58478 2.80611 1.74031 -155.63815 317.32457 1735.0000 62 0 -156.30785 2.01809 1.71441 -156.04392 292.01654 1740.0000 62 0 -156.63358 1.99748 1.69186 -156.39720 271.86733 1745.0000 62 0 -155.99508 2.28164 1.69942 -156.27875 281.25820 1750.0000 62 0 -155.96408 2.12252 1.71695 -156.00414 294.87124 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.37000 2.69415 0.97100 force_rgl> df(natom) 0.00000 0.00000 0.00000 1755.0000 63 0 -156.60857 3.26747 1.86624 -156.30208 284.48055 1760.0000 63 0 -157.37928 2.84835 1.79686 -157.40057 353.47320 1765.0000 63 0 -158.37697 2.36759 1.76637 -157.88328 326.54705 1770.0000 63 0 -157.81034 2.69602 1.75055 -158.13379 313.23701 1775.0000 63 0 -157.84377 2.84983 1.76996 -157.82648 330.08900 1780.0000 63 0 -157.72570 2.52856 1.74961 -158.14863 306.11318 1785.0000 63 0 -158.27544 2.35466 1.75303 -158.09439 311.88097 1790.0000 63 0 -158.34347 2.66130 1.75047 -158.13501 309.49530 1795.0000 63 0 -157.55067 2.90045 1.79153 -157.48482 346.30410 1800.0000 63 0 -158.12430 2.53014 1.76474 -157.90899 322.26598 1805.0000 63 0 -157.81739 2.17796 1.75176 -158.11456 312.37728 1810.0000 63 0 -157.93520 2.65364 1.76927 -157.83739 333.24859 1815.0000 63 0 -158.51450 2.17901 1.74340 -158.24700 301.66236 1820.0000 63 0 -158.99277 2.05395 1.72347 -158.56252 287.33816 1825.0000 63 0 -159.15569 2.25559 1.69528 -159.00888 256.69374 1830.0000 63 0 -158.01644 2.52876 1.72831 -158.48579 285.90472 1835.0000 63 0 -158.13857 2.43701 1.74766 -158.17941 309.43898 1840.0000 63 0 -157.94234 2.58973 1.75567 -158.05260 314.77437 1845.0000 63 0 -158.76731 1.95686 1.73362 -158.40172 298.81982 1850.0000 63 0 -158.27636 2.29840 1.72071 -158.60624 280.70984 1855.0000 63 0 -158.56336 2.26069 1.73638 -158.35809 293.91188 1860.0000 63 0 -157.95831 2.59656 1.73705 -158.34751 295.94883 1865.0000 63 0 -158.48993 2.14434 1.74807 -158.17307 306.62246 1870.0000 63 0 -158.13547 2.60082 1.73699 -158.34838 297.90137 1875.0000 63 0 -157.93276 2.59730 1.75765 -158.02125 317.68196 1880.0000 63 0 -158.12753 2.71226 1.73605 -158.36333 296.96859 1885.0000 63 0 -158.22883 1.99691 1.75012 -158.14058 311.88416 1890.0000 63 0 -157.41940 2.79214 1.77015 -157.82336 316.39359 1895.0000 63 0 -157.69741 2.59079 1.80702 -157.23970 360.05879 1900.0000 63 0 -158.16152 2.79602 1.76169 -157.95727 337.04246 1905.0000 63 0 -158.14116 2.54613 1.75612 -158.04553 328.17038 1910.0000 63 0 -158.08336 2.66145 1.74595 -158.20655 323.25148 1915.0000 63 0 -158.67133 2.49104 1.73914 -158.31434 314.39034 1920.0000 63 0 -158.29856 2.21309 1.73346 -158.40433 306.01489 1925.0000 63 0 -158.42611 2.38779 1.74091 -158.28638 314.18818 1930.0000 63 0 -158.07244 2.44355 1.75155 -158.11786 316.84717 1935.0000 63 0 -157.36246 3.08967 1.77087 -157.81206 336.68728 1940.0000 63 0 -158.09368 2.37382 1.77655 -157.72212 343.98730 1945.0000 63 0 -158.39172 2.25839 1.73665 -158.35376 306.64894 1950.0000 63 0 -158.40192 2.43801 1.72963 -158.46502 295.58653 1955.0000 63 0 -158.24612 2.68293 1.72146 -158.59423 295.58158 1960.0000 63 0 -158.69147 2.54231 1.72911 -158.47314 302.04265 1965.0000 63 0 -158.83202 2.24483 1.70700 -158.82328 282.00295 1970.0000 63 0 -159.26244 2.42488 1.70846 -158.80006 285.29409 1975.0000 63 0 -158.59900 2.23491 1.71676 -158.66875 290.40828 1980.0000 63 0 -158.67741 2.30227 1.72700 -158.50654 299.94097 1985.0000 63 0 -158.14222 2.95127 1.72870 -158.47961 300.63119 1990.0000 63 0 -158.21529 2.45220 1.75495 -158.06400 324.55747 1995.0000 63 0 -158.34686 2.56737 1.74281 -158.25620 314.52524 2000.0000 63 0 -158.41212 2.39892 1.73287 -158.41359 306.41118 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.91143 -0.51456 -2.06441 force_rgl> df(natom) 0.00000 0.00000 0.00000 2005.0000 64 0 -158.60168 3.24647 1.90212 -158.36611 306.98341 2010.0000 64 0 -160.15797 3.02167 1.84088 -159.34598 369.54662 2015.0000 64 0 -160.19510 2.57434 1.78430 -160.25118 325.48232 2020.0000 64 0 -160.48712 2.74132 1.78660 -160.21446 333.41401 2025.0000 64 0 -160.56888 2.48281 1.76469 -160.56501 307.14176 2030.0000 64 0 -160.20722 2.85319 1.77872 -160.34056 318.96971 2035.0000 64 0 -160.63106 2.65300 1.74950 -160.80798 297.23453 2040.0000 64 0 -161.30083 1.83245 1.75588 -160.70591 301.32294 2045.0000 64 0 -161.02344 2.71634 1.72231 -161.24301 275.74542 2050.0000 64 0 -161.51623 2.26155 1.72746 -161.16056 280.71892 2055.0000 64 0 -160.56078 2.46207 1.74085 -160.94647 306.36218 2060.0000 64 0 -160.93231 3.04504 1.74545 -160.87278 311.24486 2065.0000 64 0 -160.87279 2.60844 1.74478 -160.88352 305.63757 2070.0000 64 0 -160.48092 2.76807 1.77133 -160.45876 327.86319 2075.0000 64 0 -160.63252 2.56071 1.75817 -160.66925 312.62953 2080.0000 64 0 -160.78769 2.32847 1.75323 -160.74826 312.55338 2085.0000 64 0 -160.89984 2.43183 1.75519 -160.71691 317.62822 2090.0000 64 0 -161.24837 2.30546 1.73482 -161.04291 297.96418 2095.0000 64 0 -160.84887 2.49780 1.72464 -161.20569 286.29973 2100.0000 64 0 -160.95169 2.38378 1.75140 -160.77766 310.14613 2105.0000 64 0 -160.47785 2.95167 1.76131 -160.61910 321.24651 2110.0000 64 0 -160.84000 2.36144 1.76378 -160.57951 321.67150 2115.0000 64 0 -161.26216 2.56164 1.74357 -160.90289 298.78539 2120.0000 64 0 -160.61400 2.89510 1.73813 -160.98995 293.75664 2125.0000 64 0 -160.93204 2.34795 1.75349 -160.74410 307.74570 2130.0000 64 0 -160.92417 2.20415 1.74859 -160.82249 307.85551 2135.0000 64 0 -160.90288 2.52465 1.74817 -160.82928 306.59048 2140.0000 64 0 -161.36869 2.16525 1.73724 -161.00411 296.24363 2145.0000 64 0 -161.34175 2.40259 1.72335 -161.22639 285.83130 2150.0000 64 0 -161.28369 2.65521 1.72106 -161.26311 285.56960 2155.0000 64 0 -161.06175 2.67424 1.73449 -161.04815 295.62131 2160.0000 64 0 -161.40617 1.97151 1.72605 -161.18312 285.68408 2165.0000 64 0 -160.97132 2.37313 1.72582 -161.18684 287.24179 2170.0000 64 0 -160.58874 2.54048 1.75743 -160.68109 308.82910 2175.0000 64 0 -161.26964 2.88480 1.73814 -160.98981 297.64061 2180.0000 64 0 -160.88635 2.43100 1.72975 -161.12398 287.05608 2185.0000 64 0 -160.60375 2.42775 1.74091 -160.94541 303.77464 2190.0000 64 0 -161.13403 2.53407 1.74167 -160.93329 305.82944 2195.0000 64 0 -160.92881 2.74698 1.73928 -160.97153 302.50531 2200.0000 64 0 -160.91293 2.28294 1.75299 -160.75211 313.37760 2205.0000 64 0 -160.51722 2.75622 1.73285 -161.07440 292.49166 2210.0000 64 0 -160.93743 2.30810 1.74080 -160.94723 294.49105 2215.0000 64 0 -160.63908 2.80166 1.74086 -160.94627 302.38544 2220.0000 64 0 -160.91318 2.56185 1.75544 -160.71297 314.42448 2225.0000 64 0 -160.88042 2.59745 1.75350 -160.74406 314.51961 2230.0000 64 0 -161.84192 2.06903 1.70941 -161.44942 269.55961 2235.0000 64 0 -161.59399 2.16557 1.69919 -161.61290 264.53323 2240.0000 64 0 -161.05654 2.53754 1.73488 -161.04199 297.07839 2245.0000 64 0 -161.01257 2.14169 1.73254 -161.07932 293.21482 2250.0000 64 0 -160.87580 2.28399 1.76216 -160.60544 317.77009 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 2.79443 -1.90953 -0.72792 force_rgl> df(natom) 0.00000 0.00000 0.00000 2255.0000 65 0 -160.82725 3.50349 1.92045 -160.70349 329.86189 2260.0000 65 0 -162.71067 2.42299 1.83632 -162.06359 367.29148 2265.0000 65 0 -162.67398 3.06642 1.79530 -162.72670 331.27934 2270.0000 65 0 -163.30650 2.74835 1.76009 -163.29592 304.08539 2275.0000 65 0 -163.12991 2.68119 1.74638 -163.51755 291.15705 2280.0000 65 0 -163.15840 2.51580 1.77278 -163.09081 314.59480 2285.0000 65 0 -163.49416 2.24103 1.74549 -163.53199 283.48995 2290.0000 65 0 -163.28785 2.85894 1.75931 -163.30864 305.64175 2295.0000 65 0 -163.91371 2.05898 1.74178 -163.59190 286.56554 2300.0000 65 0 -163.64021 2.21104 1.74202 -163.58806 280.57376 2305.0000 65 0 -163.65284 2.23174 1.75338 -163.40446 295.57533 2310.0000 65 0 -163.17457 2.49398 1.75223 -163.42307 291.75723 2315.0000 65 0 -163.19950 2.22124 1.78082 -162.96078 319.81808 2320.0000 65 0 -162.46019 2.78252 1.77252 -163.09495 315.54891 2325.0000 65 0 -163.15857 2.53210 1.79906 -162.66596 340.07833 2330.0000 65 0 -163.01923 2.61157 1.78147 -162.95040 321.19168 2335.0000 65 0 -163.24659 2.24900 1.77376 -163.07495 310.36554 2340.0000 65 0 -163.19390 2.61114 1.75133 -163.43758 293.70389 2345.0000 65 0 -163.61557 2.38331 1.75683 -163.34867 300.59783 2350.0000 65 0 -164.00763 2.04137 1.75170 -163.43158 303.34500 2355.0000 65 0 -162.84422 2.67229 1.73603 -163.68486 283.51999 2360.0000 65 0 -162.85488 2.88062 1.78236 -162.93600 327.78763 2365.0000 65 0 -163.91444 2.28330 1.74964 -163.46492 296.54065 2370.0000 65 0 -163.34467 2.04284 1.73949 -163.62893 286.22036 2375.0000 65 0 -163.84561 2.38828 1.71127 -164.08514 260.48699 2380.0000 65 0 -163.26086 2.77401 1.74247 -163.58080 298.20861 2385.0000 65 0 -163.85711 2.38268 1.74279 -163.57570 300.85966 2390.0000 65 0 -163.20300 2.41740 1.75355 -163.40173 311.23077 2395.0000 65 0 -163.19332 2.86379 1.76715 -163.18190 321.40248 2400.0000 65 0 -163.43479 2.41751 1.75972 -163.30195 312.46193 2405.0000 65 0 -163.47798 2.43766 1.71925 -163.95617 275.95485 2410.0000 65 0 -163.04039 2.87035 1.75628 -163.35754 312.94262 2415.0000 65 0 -163.41024 2.47624 1.76496 -163.21731 314.82854 2420.0000 65 0 -163.65381 2.29936 1.75499 -163.37835 312.07978 2425.0000 65 0 -163.62945 2.54479 1.73789 -163.65486 291.53655 2430.0000 65 0 -163.50560 2.74139 1.74255 -163.57959 296.42953 2435.0000 65 0 -163.16122 2.47816 1.74078 -163.60818 294.62694 2440.0000 65 0 -162.97690 2.73637 1.77850 -162.99832 329.53825 2445.0000 65 0 -163.20966 2.24724 1.76423 -163.22898 319.03637 2450.0000 65 0 -163.10377 2.79761 1.75087 -163.44498 305.07321 2455.0000 65 0 -163.24014 2.58599 1.75926 -163.30942 312.79419 2460.0000 65 0 -163.80603 2.28171 1.74643 -163.51681 305.38458 2465.0000 65 0 -163.73406 2.61708 1.72722 -163.82735 289.40565 2470.0000 65 0 -162.69562 3.03358 1.76342 -163.24209 318.11804 2475.0000 65 0 -163.20696 2.46062 1.75447 -163.38679 311.22440 2480.0000 65 0 -163.69974 2.42292 1.73881 -163.63992 299.19103 2485.0000 65 0 -163.19690 2.63043 1.75047 -163.45148 311.96194 2490.0000 65 0 -163.99784 2.45540 1.73004 -163.78184 293.41797 2495.0000 65 0 -164.88079 1.95382 1.68242 -164.55159 251.86458 2500.0000 65 0 -163.93661 2.30127 1.68361 -164.53232 255.80141 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.12943 1.73173 1.74329 force_rgl> df(natom) 0.00000 0.00000 0.00000 2505.0000 66 0 -163.76584 3.61545 1.90433 -163.59915 323.78755 2510.0000 66 0 -164.57649 3.11199 1.87751 -164.03726 400.74906 2515.0000 66 0 -165.36860 2.60593 1.81417 -165.07162 349.30755 2520.0000 66 0 -165.38802 2.78823 1.78290 -165.58233 319.22475 2525.0000 66 0 -165.12683 2.83358 1.79649 -165.36040 344.40518 2530.0000 66 0 -165.64300 2.75256 1.79828 -165.33112 345.77917 2535.0000 66 0 -166.41762 2.18748 1.75651 -166.01332 309.17448 2540.0000 66 0 -166.71629 2.30296 1.73222 -166.41004 285.19551 2545.0000 66 0 -166.83573 2.02216 1.72297 -166.56118 275.53362 2550.0000 66 0 -166.73095 2.42033 1.71437 -166.70157 267.02331 2555.0000 66 0 -166.15907 2.54499 1.72856 -166.46977 286.09165 2560.0000 66 0 -165.84680 2.81004 1.75695 -166.00617 312.84177 2565.0000 66 0 -166.56585 2.27502 1.74726 -166.16435 299.75532 2570.0000 66 0 -165.79319 2.71167 1.74051 -166.27465 294.25258 2575.0000 66 0 -165.67980 2.86606 1.76954 -165.80059 320.06092 2580.0000 66 0 -166.17651 2.67534 1.77697 -165.67914 326.70651 2585.0000 66 0 -166.10884 2.39736 1.75378 -166.05789 305.85435 2590.0000 66 0 -166.13371 2.38120 1.74158 -166.25714 295.37205 2595.0000 66 0 -166.14184 2.73638 1.73893 -166.30049 295.52426 2600.0000 66 0 -166.41794 2.53420 1.74466 -166.20693 299.33436 2605.0000 66 0 -165.96884 2.84520 1.76311 -165.90550 311.95375 2610.0000 66 0 -166.62690 2.22760 1.74180 -166.25364 299.16339 2615.0000 66 0 -165.98312 3.01855 1.73628 -166.34369 289.83396 2620.0000 66 0 -166.22624 2.44041 1.74667 -166.17401 299.09771 2625.0000 66 0 -166.33926 2.65429 1.72624 -166.50767 278.46818 2630.0000 66 0 -166.28065 2.54432 1.73831 -166.31057 292.26097 2635.0000 66 0 -165.65545 2.37160 1.75422 -166.05074 305.38120 2640.0000 66 0 -166.14138 2.17315 1.75362 -166.06052 305.06521 2645.0000 66 0 -166.37174 2.30794 1.74676 -166.17253 300.24188 2650.0000 66 0 -166.52484 2.01092 1.73964 -166.28886 295.60860 2655.0000 66 0 -165.65655 2.89339 1.72792 -166.48030 285.12719 2660.0000 66 0 -166.22717 2.59040 1.74598 -166.18526 300.66218 2665.0000 66 0 -166.33238 2.69720 1.74937 -166.13001 303.25878 2670.0000 66 0 -166.15313 2.69959 1.73933 -166.29384 291.58430 2675.0000 66 0 -166.45319 2.35424 1.74104 -166.26594 295.84416 2680.0000 66 0 -166.12154 2.61312 1.73480 -166.36794 290.93331 2685.0000 66 0 -165.65202 3.09015 1.77088 -165.77870 323.46326 2690.0000 66 0 -165.47882 2.90238 1.75929 -165.96799 308.77610 2695.0000 66 0 -165.57617 2.59004 1.78337 -165.57468 335.56149 2700.0000 66 0 -165.82807 2.57617 1.77267 -165.74942 314.96486 2705.0000 66 0 -166.20220 2.16945 1.75891 -165.97420 300.92104 2710.0000 66 0 -166.23787 2.23555 1.75190 -166.08871 282.62473 2715.0000 66 0 -166.59790 2.25279 1.72702 -166.49504 270.10076 2720.0000 66 0 -166.04467 2.63268 1.73964 -166.28894 282.40970 2725.0000 66 0 -166.09561 2.37347 1.74558 -166.19190 288.09015 2730.0000 66 0 -165.77517 2.81471 1.75571 -166.02633 294.86928 2735.0000 66 0 -165.64176 2.53614 1.77594 -165.69607 316.03568 2740.0000 66 0 -165.59838 2.27969 1.80162 -165.27656 333.67287 2745.0000 66 0 -165.80194 2.57577 1.77868 -165.65134 309.17802 2750.0000 66 0 -165.46702 2.82632 1.77404 -165.72704 306.90593 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.31319 -0.39878 -1.98883 force_rgl> df(natom) 0.00000 0.00000 0.00000 2755.0000 67 0 -165.65214 3.51556 1.95270 -165.43797 331.11296 2760.0000 67 0 -167.81555 2.82270 1.87427 -166.73179 386.24331 2765.0000 67 0 -167.37284 2.90105 1.81893 -167.64463 341.23132 2770.0000 67 0 -167.98131 2.87930 1.80861 -167.81493 337.85851 2775.0000 67 0 -168.50843 2.84553 1.76601 -168.51760 295.68725 2780.0000 67 0 -168.69139 2.35187 1.76571 -168.52247 294.86564 2785.0000 67 0 -168.23669 3.09269 1.77622 -168.34914 308.91981 2790.0000 67 0 -168.39030 3.01348 1.80065 -167.94623 333.73789 2795.0000 67 0 -169.16722 2.31730 1.76201 -168.58353 301.58174 2800.0000 67 0 -169.11134 2.34859 1.72307 -169.22586 266.20321 2805.0000 67 0 -168.52488 2.85984 1.74136 -168.92423 283.61908 2810.0000 67 0 -168.29706 2.81706 1.77585 -168.35520 313.67490 2815.0000 67 0 -168.04926 3.19085 1.79956 -167.96413 338.75519 2820.0000 67 0 -168.58898 2.51331 1.76602 -168.51739 303.63165 2825.0000 67 0 -168.44727 2.79635 1.75992 -168.61808 295.17812 2830.0000 67 0 -167.95331 3.23683 1.77943 -168.29626 317.35097 2835.0000 67 0 -168.40123 2.66223 1.79901 -167.97327 330.05818 2840.0000 67 0 -168.32754 2.60970 1.78503 -168.20385 323.01736 2845.0000 67 0 -168.45484 2.51038 1.78311 -168.23548 318.87274 2850.0000 67 0 -168.51376 2.65118 1.75245 -168.74129 290.41088 2855.0000 67 0 -169.12033 2.26533 1.74420 -168.87735 283.73846 2860.0000 67 0 -169.20396 2.08689 1.73535 -169.02337 272.27002 2865.0000 67 0 -168.62066 2.46472 1.74099 -168.93028 282.60383 2870.0000 67 0 -168.42631 2.66352 1.76781 -168.48784 307.28306 2875.0000 67 0 -168.51032 2.78522 1.77363 -168.39190 310.61442 2880.0000 67 0 -168.44044 2.79717 1.76990 -168.45335 305.69581 2885.0000 67 0 -168.36161 2.74491 1.76897 -168.46884 305.71655 2890.0000 67 0 -168.33969 2.25413 1.77226 -168.41452 307.42715 2895.0000 67 0 -168.49972 2.62191 1.76768 -168.49007 302.85994 2900.0000 67 0 -168.62672 2.50931 1.75989 -168.61853 300.03832 2905.0000 67 0 -168.06007 2.78106 1.78248 -168.24597 314.91792 2910.0000 67 0 -168.41124 2.62529 1.80101 -167.94028 336.40229 2915.0000 67 0 -168.71672 2.17929 1.76044 -168.60948 301.99768 2920.0000 67 0 -168.82651 2.61391 1.74073 -168.93456 283.14401 2925.0000 67 0 -168.66496 2.20729 1.77643 -168.34578 312.30254 2930.0000 67 0 -168.51206 2.87371 1.75843 -168.64256 303.41240 2935.0000 67 0 -168.73140 2.58821 1.76108 -168.59889 305.48426 2940.0000 67 0 -168.91717 2.46628 1.75217 -168.74591 297.33883 2945.0000 67 0 -168.98944 2.25614 1.73584 -169.01529 280.02209 2950.0000 67 0 -168.66027 2.79174 1.78190 -168.25539 324.52666 2955.0000 67 0 -168.41430 2.32298 1.76144 -168.59293 303.25067 2960.0000 67 0 -168.56172 2.88266 1.77534 -168.36365 330.17959 2965.0000 67 0 -168.06558 3.21215 1.76101 -168.60002 320.92926 2970.0000 67 0 -168.50163 2.14571 1.78732 -168.16601 341.00426 2975.0000 67 0 -169.01538 2.66439 1.74894 -168.79914 313.01828 2980.0000 67 0 -169.94337 2.04567 1.71493 -169.36027 282.09153 2985.0000 67 0 -169.79470 1.93849 1.68673 -169.82541 254.02655 2990.0000 67 0 -169.08168 2.48235 1.69614 -169.67011 261.27607 2995.0000 67 0 -169.54429 2.14567 1.73006 -169.11058 295.51399 3000.0000 67 0 -169.11586 2.59484 1.73298 -169.06250 297.72938 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.86071 2.73900 0.16986 force_rgl> df(natom) 0.00000 0.00000 0.00000 3005.0000 68 0 -169.77416 3.05408 1.88193 -169.24724 311.22942 3010.0000 68 0 -170.73055 2.92013 1.81599 -170.34578 347.18465 3015.0000 68 0 -170.41455 3.06474 1.79915 -170.62634 335.03136 3020.0000 68 0 -171.50581 2.32817 1.78777 -170.81584 321.79554 3025.0000 68 0 -171.06144 2.67650 1.77983 -170.94828 314.87629 3030.0000 68 0 -170.87553 2.76635 1.77273 -171.06650 308.60925 3035.0000 68 0 -171.75840 2.18663 1.75381 -171.38165 289.66324 3040.0000 68 0 -172.39012 2.02302 1.71353 -172.05270 254.40566 3045.0000 68 0 -171.81032 2.28268 1.71960 -171.95169 262.32099 3050.0000 68 0 -171.29232 2.74611 1.76047 -171.27080 298.44422 3055.0000 68 0 -171.14867 2.26846 1.76225 -171.24100 298.02961 3060.0000 68 0 -170.90435 2.92013 1.76414 -171.20955 303.51079 3065.0000 68 0 -171.32430 2.30482 1.77919 -170.95884 311.78786 3070.0000 68 0 -171.45072 2.34435 1.75028 -171.44043 287.14739 3075.0000 68 0 -171.75898 2.18805 1.74990 -171.44689 282.58447 3080.0000 68 0 -171.14359 2.30979 1.73727 -171.65721 274.92536 3085.0000 68 0 -171.25334 2.68028 1.77497 -171.02922 306.17173 3090.0000 68 0 -170.86210 2.70427 1.76302 -171.22818 298.57975 3095.0000 68 0 -171.56972 2.54580 1.76939 -171.12207 307.40698 3100.0000 68 0 -171.70643 2.22889 1.73502 -171.69477 275.56159 3105.0000 68 0 -171.78602 2.23172 1.75081 -171.43161 291.55243 3110.0000 68 0 -171.57188 2.39610 1.74685 -171.49770 284.24490 3115.0000 68 0 -170.93429 2.25204 1.77511 -171.02678 300.59012 3120.0000 68 0 -171.27966 2.64973 1.76676 -171.16586 309.06058 3125.0000 68 0 -171.55946 2.60157 1.73928 -171.62382 280.41046 3130.0000 68 0 -171.92291 2.36066 1.72955 -171.78592 270.58864 3135.0000 68 0 -170.33363 3.08338 1.77462 -171.03494 312.94946 3140.0000 68 0 -171.15027 2.51865 1.80652 -170.50355 340.29358 3145.0000 68 0 -171.08552 2.82753 1.77982 -170.94832 316.65629 3150.0000 68 0 -171.07992 2.75985 1.77195 -171.07947 310.09603 3155.0000 68 0 -170.93718 2.49796 1.76841 -171.13837 307.90178 3160.0000 68 0 -171.62922 2.55279 1.75276 -171.39913 291.12098 3165.0000 68 0 -171.62185 2.17697 1.73902 -171.62810 280.63605 3170.0000 68 0 -171.29386 2.22495 1.73901 -171.62833 275.22555 3175.0000 68 0 -171.63012 2.22556 1.72556 -171.85232 266.92876 3180.0000 68 0 -171.70471 2.19070 1.73663 -171.66791 278.25483 3185.0000 68 0 -171.08899 2.83489 1.75467 -171.36729 296.60229 3190.0000 68 0 -170.89842 2.95240 1.79132 -170.75670 325.14434 3195.0000 68 0 -170.78937 2.77486 1.78157 -170.91919 316.72264 3200.0000 68 0 -170.92228 2.83556 1.77736 -170.98939 310.34314 3205.0000 68 0 -171.60295 2.43528 1.75375 -171.38268 291.09406 3210.0000 68 0 -171.08471 2.33167 1.75314 -171.39286 291.81631 3215.0000 68 0 -170.66711 2.79906 1.78779 -170.81555 316.96948 3220.0000 68 0 -170.99987 2.49089 1.78987 -170.78096 318.92876 3225.0000 68 0 -170.56457 2.80752 1.79576 -170.68286 329.44063 3230.0000 68 0 -171.32227 2.60460 1.77451 -171.03676 307.74793 3235.0000 68 0 -171.44683 2.66956 1.76122 -171.25819 297.78692 3240.0000 68 0 -170.77926 2.81909 1.75722 -171.32494 295.11977 3245.0000 68 0 -170.64341 2.92547 1.77522 -171.02503 312.29094 3250.0000 68 0 -171.49113 2.34915 1.76982 -171.11499 305.95338 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -2.29313 -2.14819 -2.30206 force_rgl> df(natom) 0.00000 0.00000 0.00000 3255.0000 69 0 -171.07513 3.23145 1.93411 -171.01285 323.80987 3260.0000 69 0 -172.72921 3.11342 1.87244 -172.05026 392.18376 3265.0000 69 0 -172.62880 3.06794 1.84138 -172.57281 365.81678 3270.0000 69 0 -173.52534 2.47499 1.80781 -173.13747 329.38777 3275.0000 69 0 -173.41163 2.81183 1.78656 -173.49495 305.60656 3280.0000 69 0 -174.64904 2.10985 1.75157 -174.08367 282.69747 3285.0000 69 0 -173.91225 2.56503 1.77479 -173.69292 301.59735 3290.0000 69 0 -173.87479 2.68376 1.77209 -173.73833 297.90557 3295.0000 69 0 -173.28934 2.82392 1.79729 -173.31455 322.93548 3300.0000 69 0 -173.48275 2.83177 1.80310 -173.21678 324.17899 3305.0000 69 0 -173.99095 2.65939 1.76250 -173.89968 293.55165 3310.0000 69 0 -174.59828 2.14612 1.74058 -174.26848 270.86495 3315.0000 69 0 -174.56677 2.48484 1.73110 -174.42797 261.83889 3320.0000 69 0 -174.01532 2.47479 1.74026 -174.27387 273.39509 3325.0000 69 0 -173.53040 2.61893 1.77761 -173.64551 302.44892 3330.0000 69 0 -174.10569 2.40909 1.76001 -173.94167 288.83321 3335.0000 69 0 -174.43028 2.37094 1.76312 -173.88931 290.69171 3340.0000 69 0 -174.20016 2.28145 1.75919 -173.95536 290.31401 3345.0000 69 0 -173.64294 2.99616 1.75039 -174.10348 281.89025 3350.0000 69 0 -173.82409 2.57312 1.76226 -173.90379 285.84543 3355.0000 69 0 -173.98227 2.30978 1.77075 -173.76097 295.01301 3360.0000 69 0 -174.27201 2.49262 1.74350 -174.21937 275.12100 3365.0000 69 0 -174.27455 2.27419 1.74425 -174.20674 271.72026 3370.0000 69 0 -173.88443 2.62861 1.75868 -173.96406 283.50516 3375.0000 69 0 -173.40185 2.94502 1.77156 -173.74741 300.30155 3380.0000 69 0 -173.77979 2.81583 1.76219 -173.90493 292.14984 3385.0000 69 0 -174.28301 2.69703 1.75754 -173.98323 286.76740 3390.0000 69 0 -174.14298 2.48225 1.74997 -174.11054 280.22735 3395.0000 69 0 -173.56989 2.83816 1.77601 -173.67245 307.36242 3400.0000 69 0 -173.43314 2.73535 1.77609 -173.67109 303.24271 3405.0000 69 0 -173.42709 2.79343 1.79311 -173.38474 321.66624 3410.0000 69 0 -173.64072 2.73291 1.78374 -173.54236 318.01787 3415.0000 69 0 -173.31025 3.18788 1.80121 -173.24854 321.17401 3420.0000 69 0 -173.33450 3.02441 1.79145 -173.41275 320.65213 3425.0000 69 0 -173.03583 2.58273 1.80283 -173.22128 327.95443 3430.0000 69 0 -173.39176 2.94254 1.80518 -173.18178 326.30246 3435.0000 69 0 -173.92662 2.58888 1.76796 -173.80785 297.54312 3440.0000 69 0 -173.61030 2.76878 1.74674 -174.16481 279.81510 3445.0000 69 0 -173.04440 3.29088 1.80071 -173.25701 325.87188 3450.0000 69 0 -173.30714 3.06451 1.81870 -172.95429 337.57889 3455.0000 69 0 -174.11652 2.46433 1.78436 -173.53196 310.66144 3460.0000 69 0 -173.68283 3.08639 1.76725 -173.81975 295.62286 3465.0000 69 0 -173.98328 2.09373 1.77603 -173.67206 300.19482 3470.0000 69 0 -174.25238 2.39917 1.75104 -174.09251 281.16648 3475.0000 69 0 -174.22592 2.45858 1.75339 -174.05304 284.23969 3480.0000 69 0 -173.20416 2.76981 1.75190 -174.07798 283.80633 3485.0000 69 0 -173.49679 2.77763 1.78884 -173.45666 309.86002 3490.0000 69 0 -173.36042 2.49707 1.79391 -173.37130 309.74454 3495.0000 69 0 -173.20420 2.95847 1.80087 -173.25420 319.28685 3500.0000 69 0 -173.18428 2.91685 1.81519 -173.01336 322.87393 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.66948 1.30127 -0.03144 force_rgl> df(natom) 0.00000 0.00000 0.00000 3505.0000 70 0 -173.92519 4.03055 1.94246 -173.50735 309.74704 3510.0000 70 0 -174.49229 3.16146 1.88697 -174.44979 385.46430 3515.0000 70 0 -175.40357 2.84841 1.84537 -175.15642 343.18130 3520.0000 70 0 -176.27494 2.32231 1.81753 -175.62929 319.94027 3525.0000 70 0 -175.84036 2.81067 1.80119 -175.90674 304.68972 3530.0000 70 0 -176.95832 2.21858 1.76280 -176.55878 277.10446 3535.0000 70 0 -175.96162 2.77168 1.77249 -176.39425 284.04001 3540.0000 70 0 -175.79389 2.61626 1.79415 -176.02645 307.38588 3545.0000 70 0 -175.91626 2.56277 1.81999 -175.58741 326.03440 3550.0000 70 0 -175.83909 2.85510 1.80731 -175.80288 324.61789 3555.0000 70 0 -176.29718 2.65352 1.80072 -175.91482 319.96189 3560.0000 70 0 -176.27230 3.16690 1.77450 -176.36009 289.75144 3565.0000 70 0 -176.02880 2.61200 1.77647 -176.32664 296.31762 3570.0000 70 0 -176.33000 2.54806 1.79225 -176.05861 305.34785 3575.0000 70 0 -176.30789 2.42072 1.76852 -176.46163 282.25865 3580.0000 70 0 -176.28710 2.95569 1.77017 -176.43364 288.79504 3585.0000 70 0 -176.27669 2.43685 1.77725 -176.31350 292.51083 3590.0000 70 0 -176.11331 2.58796 1.79095 -176.08072 300.74494 3595.0000 70 0 -176.12354 2.63895 1.78169 -176.23804 299.42017 3600.0000 70 0 -175.98713 2.90480 1.78497 -176.18224 304.03448 3605.0000 70 0 -176.26886 2.61009 1.78416 -176.19599 302.96772 3610.0000 70 0 -176.36307 2.88537 1.76377 -176.54231 283.51254 3615.0000 70 0 -175.92913 2.48458 1.79405 -176.02806 308.74533 3620.0000 70 0 -175.91791 2.68752 1.78702 -176.14748 301.71289 3625.0000 70 0 -175.19980 3.24060 1.82711 -175.46663 338.38263 3630.0000 70 0 -175.46574 3.09054 1.83472 -175.33732 345.34335 3635.0000 70 0 -175.14731 2.97289 1.83597 -175.31604 345.95833 3640.0000 70 0 -176.01159 2.72888 1.82095 -175.57115 331.43346 3645.0000 70 0 -176.86310 2.31131 1.74917 -176.79044 267.17232 3650.0000 70 0 -176.48410 2.84207 1.76622 -176.50076 286.18385 3655.0000 70 0 -176.64307 2.33243 1.77977 -176.27067 292.94549 3660.0000 70 0 -176.05311 2.59116 1.76396 -176.53912 283.06841 3665.0000 70 0 -176.00051 2.61064 1.80331 -175.87079 314.39968 3670.0000 70 0 -176.40742 2.59306 1.77656 -176.32520 292.86308 3675.0000 70 0 -176.68269 2.74590 1.74564 -176.85027 265.48691 3680.0000 70 0 -176.86730 2.57157 1.75769 -176.64560 278.08800 3685.0000 70 0 -176.72470 2.43813 1.74447 -176.87016 265.28361 3690.0000 70 0 -176.33149 2.47951 1.78455 -176.18939 300.46594 3695.0000 70 0 -176.39028 2.64153 1.78256 -176.22323 296.77175 3700.0000 70 0 -175.30448 2.94991 1.80518 -175.83895 315.83231 3705.0000 70 0 -175.95392 2.86985 1.80657 -175.81545 329.23090 3710.0000 70 0 -176.21104 2.80607 1.80221 -175.88953 330.17442 3715.0000 70 0 -176.38217 2.55512 1.76829 -176.46559 299.60432 3720.0000 70 0 -176.27524 2.93809 1.76630 -176.49947 297.74243 3725.0000 70 0 -176.36274 2.98904 1.77248 -176.39437 306.17985 3730.0000 70 0 -176.61266 2.88267 1.76693 -176.48879 301.28893 3735.0000 70 0 -177.04075 2.54879 1.75960 -176.61322 294.83789 3740.0000 70 0 -176.26485 2.67736 1.75222 -176.73848 288.68585 3745.0000 70 0 -176.60403 2.67904 1.78153 -176.24074 314.98964 3750.0000 70 0 -177.05916 2.55809 1.74647 -176.83630 282.22075 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 1.43818 -1.51455 0.11936 force_rgl> df(natom) 0.00000 0.00000 0.00000 3755.0000 71 0 -176.82882 3.36503 1.91921 -176.54253 313.83607 3760.0000 71 0 -178.72072 2.85672 1.82966 -178.07795 339.44219 3765.0000 71 0 -179.21891 2.85576 1.78163 -178.90159 306.65520 3770.0000 71 0 -179.14661 2.67136 1.76859 -179.12515 294.29338 3775.0000 71 0 -179.23662 2.57698 1.76558 -179.17670 289.62342 3780.0000 71 0 -178.71567 2.73860 1.78138 -178.90588 303.61439 3785.0000 71 0 -179.03125 2.66603 1.77679 -178.98455 302.02139 3790.0000 71 0 -179.18024 2.64851 1.76690 -179.15403 290.89788 3795.0000 71 0 -179.45840 2.28312 1.76293 -179.22215 287.57398 3800.0000 71 0 -179.56554 2.40415 1.75992 -179.27382 285.85461 3805.0000 71 0 -179.23644 2.63505 1.73413 -179.71599 261.53580 3810.0000 71 0 -179.35612 2.49267 1.76288 -179.22301 288.72681 3815.0000 71 0 -179.13500 2.58066 1.76483 -179.18956 288.83306 3820.0000 71 0 -178.99201 2.66933 1.78707 -178.80816 311.60344 3825.0000 71 0 -178.87618 2.94364 1.78186 -178.89751 302.11133 3830.0000 71 0 -178.39994 2.59651 1.78877 -178.77908 309.64789 3835.0000 71 0 -178.73862 2.48695 1.79459 -178.67937 316.32732 3840.0000 71 0 -178.59026 2.62163 1.78837 -178.78586 309.44780 3845.0000 71 0 -179.07521 2.86075 1.78507 -178.84258 306.53505 3850.0000 71 0 -178.17822 3.25745 1.78491 -178.84524 309.63370 3855.0000 71 0 -178.04356 3.13676 1.81595 -178.31306 333.93929 3860.0000 71 0 -178.65607 3.24961 1.82087 -178.22874 340.71745 3865.0000 71 0 -178.86001 2.28411 1.77464 -179.02139 298.99166 3870.0000 71 0 -178.52218 2.85590 1.79744 -178.63050 317.69524 3875.0000 71 0 -178.60889 3.39163 1.80254 -178.54297 325.00124 3880.0000 71 0 -178.79955 3.08788 1.79715 -178.63535 317.28136 3885.0000 71 0 -179.61265 2.41038 1.74574 -179.51685 273.63855 3890.0000 71 0 -179.49662 2.24919 1.75100 -179.42662 277.84509 3895.0000 71 0 -179.25549 2.36637 1.75833 -179.30098 286.43911 3900.0000 71 0 -179.21770 2.72828 1.77166 -179.07247 295.91355 3905.0000 71 0 -178.64215 2.99129 1.80907 -178.43106 329.65728 3910.0000 71 0 -179.04334 2.69390 1.77764 -178.96986 298.51701 3915.0000 71 0 -179.30427 3.05826 1.76794 -179.13630 293.05391 3920.0000 71 0 -179.36968 2.57514 1.75752 -179.31498 282.40544 3925.0000 71 0 -178.63747 2.53708 1.76726 -179.14786 292.39750 3930.0000 71 0 -178.36592 2.72441 1.78692 -178.81087 309.62098 3935.0000 71 0 -178.84977 2.67667 1.78584 -178.82933 308.61670 3940.0000 71 0 -178.97014 2.87715 1.77183 -179.06952 295.52258 3945.0000 71 0 -179.64557 2.38403 1.76227 -179.23346 289.00456 3950.0000 71 0 -179.01768 2.52529 1.76138 -179.24866 284.12648 3955.0000 71 0 -178.56987 2.97252 1.78704 -178.80875 309.22259 3960.0000 71 0 -179.21362 2.58499 1.78752 -178.80050 305.25621 3965.0000 71 0 -179.19101 2.54042 1.76428 -179.19898 281.95286 3970.0000 71 0 -179.24984 2.26725 1.75304 -179.39175 270.74001 3975.0000 71 0 -178.75704 3.10438 1.77685 -178.98341 291.36609 3980.0000 71 0 -179.08349 2.73092 1.79730 -178.63286 312.04027 3985.0000 71 0 -179.09822 2.49711 1.78153 -178.90314 310.03490 3990.0000 71 0 -178.96140 2.50358 1.78516 -178.84095 311.40395 3995.0000 71 0 -179.71936 2.56459 1.76606 -179.16852 295.93293 4000.0000 71 0 -179.11377 2.55532 1.76452 -179.19484 298.85370 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.77726 0.40831 1.92192 force_rgl> df(natom) 0.00000 0.00000 0.00000 4005.0000 72 0 -179.49471 3.26757 1.90295 -179.46573 298.24377 4010.0000 72 0 -181.67341 2.75467 1.82206 -180.86564 332.73316 4015.0000 72 0 -181.80742 2.45087 1.77789 -181.63012 296.43040 4020.0000 72 0 -181.86949 2.33236 1.76982 -181.76982 286.27906 4025.0000 72 0 -181.57315 3.02682 1.76540 -181.84626 281.42347 4030.0000 72 0 -181.68117 3.12180 1.77928 -181.60603 304.17054 4035.0000 72 0 -181.97606 2.44576 1.77904 -181.61014 301.06956 4040.0000 72 0 -182.34602 2.34110 1.75631 -182.00363 277.13071 4045.0000 72 0 -182.00139 2.88496 1.75321 -182.05727 276.68207 4050.0000 72 0 -181.76164 2.59687 1.76190 -181.90672 283.00222 4055.0000 72 0 -181.85083 2.54871 1.76574 -181.84028 288.10687 4060.0000 72 0 -181.49478 2.76301 1.78139 -181.56948 313.96881 4065.0000 72 0 -182.68610 2.59751 1.75857 -181.96446 290.73210 4070.0000 72 0 -182.12347 2.45794 1.73560 -182.36194 267.42039 4075.0000 72 0 -182.49162 2.59026 1.73411 -182.38784 265.02082 4080.0000 72 0 -182.04007 2.65326 1.73544 -182.36478 269.51714 4085.0000 72 0 -181.72186 2.83656 1.75829 -181.96922 287.30180 4090.0000 72 0 -182.18165 2.75675 1.76359 -181.87758 290.33486 4095.0000 72 0 -182.68529 2.44815 1.72147 -182.60646 254.01172 4100.0000 72 0 -181.78700 2.80060 1.74658 -182.17194 280.52930 4105.0000 72 0 -181.50759 3.10222 1.77655 -181.65319 301.02167 4110.0000 72 0 -181.00615 2.88412 1.79025 -181.41608 313.84953 4115.0000 72 0 -181.11834 3.10562 1.80128 -181.22520 330.24263 4120.0000 72 0 -181.53750 3.05666 1.80192 -181.21410 326.44959 4125.0000 72 0 -181.46021 2.76060 1.79672 -181.30417 322.68601 4130.0000 72 0 -181.84955 2.47235 1.78502 -181.50666 308.84573 4135.0000 72 0 -181.69779 2.79142 1.78149 -181.56777 305.42478 4140.0000 72 0 -181.63628 2.79426 1.77919 -181.60749 303.07985 4145.0000 72 0 -181.93106 2.53914 1.78314 -181.53913 309.70715 4150.0000 72 0 -181.41728 3.04809 1.76453 -181.86129 290.11868 4155.0000 72 0 -181.44261 2.79016 1.79098 -181.40347 317.54713 4160.0000 72 0 -181.36780 2.78880 1.78120 -181.57274 309.74033 4165.0000 72 0 -181.85804 2.68759 1.78595 -181.49060 314.08904 4170.0000 72 0 -181.59195 2.64942 1.76990 -181.76826 294.82514 4175.0000 72 0 -182.10035 2.60943 1.77089 -181.75129 294.96451 4180.0000 72 0 -181.61091 2.82029 1.75991 -181.94125 286.49080 4185.0000 72 0 -181.64591 2.81335 1.80075 -181.23449 322.60974 4190.0000 72 0 -181.66412 2.54036 1.78496 -181.50774 307.39848 4195.0000 72 0 -181.50943 3.03307 1.77064 -181.75550 294.79847 4200.0000 72 0 -181.24874 3.27311 1.80357 -181.18571 323.85815 4205.0000 72 0 -181.82872 2.95318 1.77360 -181.70435 300.15654 4210.0000 72 0 -182.10796 2.45884 1.75556 -182.01645 289.91801 4215.0000 72 0 -181.08646 2.66351 1.78442 -181.51708 314.14960 4220.0000 72 0 -181.72380 2.67123 1.78198 -181.55921 305.26866 4225.0000 72 0 -180.88985 3.15890 1.78860 -181.44464 315.66918 4230.0000 72 0 -180.63892 3.00118 1.81826 -180.93130 339.20348 4235.0000 72 0 -181.16525 3.27044 1.82601 -180.79728 343.08390 4240.0000 72 0 -182.48038 2.37035 1.75339 -182.05415 280.76756 4245.0000 72 0 -181.70942 2.52703 1.76677 -181.82245 287.02856 4250.0000 72 0 -180.95776 3.27856 1.77295 -181.71562 301.09622 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.37831 4.00386 1.07024 force_rgl> df(natom) 0.00000 0.00000 0.00000 4255.0000 73 0 -180.69118 3.59985 1.98054 -180.75609 348.62346 4260.0000 73 0 -183.16308 3.31331 1.89058 -182.32743 379.08971 4265.0000 73 0 -183.50009 2.88447 1.83902 -183.22810 333.24381 4270.0000 73 0 -184.64446 2.29656 1.80501 -183.82215 318.34174 4275.0000 73 0 -184.05895 2.76829 1.76831 -184.46311 282.61345 4280.0000 73 0 -184.00859 2.91333 1.79532 -183.99143 306.22559 4285.0000 73 0 -184.41658 2.96643 1.78853 -184.10992 304.64177 4290.0000 73 0 -184.68260 2.69890 1.77384 -184.36654 290.74308 4295.0000 73 0 -184.83147 2.69177 1.75273 -184.73531 271.66951 4300.0000 73 0 -184.37934 2.60893 1.76274 -184.56047 282.87203 4305.0000 73 0 -184.10860 2.65749 1.77659 -184.31853 291.53161 4310.0000 73 0 -183.56167 2.94641 1.78588 -184.15618 299.96497 4315.0000 73 0 -183.33496 2.96927 1.81940 -183.57072 323.09599 4320.0000 73 0 -183.77084 3.07842 1.81725 -183.60835 329.14977 4325.0000 73 0 -184.31151 2.87113 1.77819 -184.29054 291.24427 4330.0000 73 0 -183.80473 3.19363 1.80214 -183.87222 312.01020 4335.0000 73 0 -184.37017 2.41358 1.80283 -183.86025 316.53404 4340.0000 73 0 -184.17427 2.63263 1.78188 -184.22620 296.49413 4345.0000 73 0 -184.47863 2.56978 1.78073 -184.24627 296.43855 4350.0000 73 0 -183.91666 2.83504 1.78376 -184.19326 296.48202 4355.0000 73 0 -183.90709 3.03556 1.81751 -183.60377 324.98203 4360.0000 73 0 -184.05089 3.05089 1.80920 -183.74886 320.36766 4365.0000 73 0 -184.32289 2.47911 1.77614 -184.32640 288.38311 4370.0000 73 0 -184.17842 3.28078 1.78240 -184.21711 294.07128 4375.0000 73 0 -184.58033 2.52000 1.78033 -184.25319 296.29179 4380.0000 73 0 -183.23622 3.17437 1.80201 -183.87453 312.49216 4385.0000 73 0 -183.24105 2.82497 1.82356 -183.49809 326.04794 4390.0000 73 0 -183.37448 2.96094 1.83132 -183.36255 331.40470 4395.0000 73 0 -183.52815 2.91260 1.83974 -183.21545 343.09942 4400.0000 73 0 -183.87897 2.95375 1.81361 -183.67188 319.18199 4405.0000 73 0 -184.33692 2.83332 1.79118 -184.06363 300.76813 4410.0000 73 0 -184.47074 2.87027 1.77461 -184.35311 287.55175 4415.0000 73 0 -183.77252 2.69383 1.79708 -183.96066 303.98334 4420.0000 73 0 -184.19035 2.91403 1.78139 -184.23471 299.60260 4425.0000 73 0 -184.29656 2.82830 1.78413 -184.18679 301.54786 4430.0000 73 0 -184.57571 2.32750 1.77511 -184.34435 296.68470 4435.0000 73 0 -184.07777 2.55416 1.78303 -184.20602 300.94547 4440.0000 73 0 -183.99173 2.89166 1.77921 -184.27274 297.03759 4445.0000 73 0 -183.03972 3.52380 1.81753 -183.60348 335.27650 4450.0000 73 0 -183.38713 3.27090 1.85405 -182.96562 366.55320 4455.0000 73 0 -184.13513 2.78234 1.78172 -184.22897 304.05680 4460.0000 73 0 -184.64256 2.61919 1.76761 -184.47541 287.95487 4465.0000 73 0 -184.33973 2.70613 1.76940 -184.44419 289.81237 4470.0000 73 0 -184.41396 2.79357 1.78067 -184.24734 300.33831 4475.0000 73 0 -183.74542 3.05360 1.79443 -184.00698 310.66988 4480.0000 73 0 -184.33019 2.52964 1.78194 -184.22509 302.57519 4485.0000 73 0 -184.40531 3.08030 1.76649 -184.49502 287.71556 4490.0000 73 0 -184.92266 2.44643 1.75129 -184.76048 273.55649 4495.0000 73 0 -185.19924 2.39042 1.73502 -185.04469 259.33914 4500.0000 73 0 -184.18210 2.98807 1.76280 -184.55942 286.28093 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.10231 0.35191 1.36204 force_rgl> df(natom) 0.00000 0.00000 0.00000 4505.0000 74 0 -184.21793 3.59044 1.92460 -184.37692 313.25312 4510.0000 74 0 -185.84242 3.60965 1.86690 -185.39389 357.05694 4515.0000 74 0 -186.65233 3.26625 1.81219 -186.35826 310.97406 4520.0000 74 0 -186.28061 2.65592 1.80674 -186.45441 307.11543 4525.0000 74 0 -186.49676 2.75029 1.82074 -186.20756 317.47026 4530.0000 74 0 -186.96010 2.32962 1.79255 -186.70445 293.83249 4535.0000 74 0 -186.58006 2.78371 1.77837 -186.95435 278.52897 4540.0000 74 0 -186.66936 2.73149 1.77541 -187.00664 280.31600 4545.0000 74 0 -186.21704 2.87416 1.80017 -186.57016 302.80412 4550.0000 74 0 -186.66136 3.07036 1.81025 -186.39243 307.88827 4555.0000 74 0 -185.82902 3.01195 1.82599 -186.11502 323.88984 4560.0000 74 0 -185.97637 3.08398 1.82285 -186.17031 316.77437 4565.0000 74 0 -186.16319 2.64026 1.81704 -186.27280 314.14704 4570.0000 74 0 -186.11660 2.66883 1.84725 -185.74031 339.56612 4575.0000 74 0 -187.09546 2.50590 1.80076 -186.55974 300.79592 4580.0000 74 0 -185.86711 3.33896 1.80353 -186.51085 302.82425 4585.0000 74 0 -186.21638 2.95443 1.82516 -186.12962 326.86896 4590.0000 74 0 -186.27487 2.96774 1.80427 -186.49789 304.38730 4595.0000 74 0 -186.08304 2.79486 1.82958 -186.05175 325.46732 4600.0000 74 0 -186.75548 2.41440 1.82096 -186.20364 321.92080 4605.0000 74 0 -186.71377 2.88933 1.79825 -186.60393 301.61157 4610.0000 74 0 -186.89664 2.56399 1.78417 -186.85215 287.90953 4615.0000 74 0 -186.62070 2.79242 1.78626 -186.81527 289.14980 4620.0000 74 0 -186.00443 2.93766 1.80877 -186.41854 301.44516 4625.0000 74 0 -186.41625 2.90032 1.81904 -186.23758 318.11248 4630.0000 74 0 -186.92359 2.78342 1.79098 -186.73215 294.42353 4635.0000 74 0 -186.74310 2.86452 1.77947 -186.93502 281.01458 4640.0000 74 0 -186.38750 3.13533 1.80274 -186.52493 302.38029 4645.0000 74 0 -186.65433 2.59990 1.82365 -186.15636 319.40256 4650.0000 74 0 -186.68711 3.13728 1.81484 -186.31164 313.31663 4655.0000 74 0 -187.04944 2.62921 1.78586 -186.82236 288.30841 4660.0000 74 0 -186.73803 2.82503 1.78705 -186.80140 286.72906 4665.0000 74 0 -186.05719 3.03837 1.81606 -186.29004 316.23488 4670.0000 74 0 -186.96917 2.62185 1.81884 -186.24105 317.61922 4675.0000 74 0 -187.19933 2.65682 1.77188 -187.06876 277.36668 4680.0000 74 0 -186.05467 3.40530 1.79307 -186.69526 292.12704 4685.0000 74 0 -185.79300 3.40036 1.83862 -185.89241 332.28414 4690.0000 74 0 -185.61274 3.38417 1.83033 -186.03850 322.79781 4695.0000 74 0 -186.20445 3.15715 1.83313 -185.98917 326.24496 4700.0000 74 0 -186.32498 2.78894 1.80858 -186.42187 308.03164 4705.0000 74 0 -185.93390 3.26311 1.81266 -186.34994 311.32910 4710.0000 74 0 -186.61249 2.89277 1.81646 -186.28308 330.57080 4715.0000 74 0 -187.17824 2.62881 1.78690 -186.80402 309.62818 4720.0000 74 0 -187.48030 2.72970 1.79119 -186.72839 312.97021 4725.0000 74 0 -186.90753 2.86258 1.79066 -186.73771 312.15537 4730.0000 74 0 -187.12804 2.77400 1.78441 -186.84794 309.10296 4735.0000 74 0 -187.38225 2.51146 1.75870 -187.30113 284.69055 4740.0000 74 0 -187.16320 2.69860 1.76183 -187.24588 287.23554 4745.0000 74 0 -186.17711 3.45951 1.78318 -186.86970 306.25884 4750.0000 74 0 -187.06861 2.97522 1.80087 -186.55782 322.33549 main_MD> EXECUTION TIME: 0 [day], 0 [hour], 4 [min], 32.6511571 [s]. main_MD> Deallocating global variables