1502 lines
154 KiB
Plaintext
1502 lines
154 KiB
Plaintext
## Time[ps] Epot[eV] Etot[eV] Ekin[eV] <Edelta> <Etot> <T[K]>
|
|
5.0000 -197.98641 -187.29645 10.68995 3.04911 -186.83250 1054.94987
|
|
10.0000 -199.21344 -187.99692 11.21652 2.98235 -188.10280 1004.93965
|
|
15.0000 -200.55651 -189.08166 11.47485 2.94591 -188.79627 1020.10540
|
|
20.0000 -200.37947 -190.91393 9.46554 2.88149 -190.02190 979.99036
|
|
25.0000 -201.39583 -190.28683 11.10900 2.86197 -190.39348 947.69584
|
|
30.0000 -199.81483 -188.79515 11.01967 2.88761 -189.90545 974.16149
|
|
35.0000 -200.24553 -190.02542 10.22011 2.89500 -189.76490 1001.31252
|
|
40.0000 -200.74992 -188.31545 12.43447 2.92326 -189.22727 1012.85255
|
|
45.0000 -198.93646 -187.75722 11.17924 3.00914 -187.59306 1061.39590
|
|
50.0000 -201.02270 -188.56333 12.45937 2.94369 -188.83839 1005.30939
|
|
55.0000 -201.42831 -190.29353 11.13478 3.01325 -187.51481 1078.03346
|
|
60.0000 -200.74896 -188.95545 11.79351 2.92222 -189.24701 1025.01664
|
|
65.0000 -201.35255 -189.31759 12.03496 2.93965 -188.91531 1001.00393
|
|
70.0000 -199.58617 -185.54741 14.03877 2.98608 -188.03198 1036.36663
|
|
75.0000 -199.44429 -188.24894 11.19535 3.09435 -185.97172 1111.96851
|
|
80.0000 -199.34144 -188.93511 10.40633 2.95736 -188.57837 982.11618
|
|
85.0000 -197.96333 -186.85727 11.10606 3.05387 -186.74192 1090.74740
|
|
90.0000 -197.12062 -186.82647 10.29415 3.02901 -187.21508 1045.66643
|
|
95.0000 -199.51891 -187.78332 11.73559 2.98113 -188.12604 1026.56996
|
|
100.0000 -198.17124 -187.29094 10.88030 3.04874 -186.83968 1065.29440
|
|
105.0000 -201.22609 -190.89798 10.32811 2.98566 -188.03997 1028.94590
|
|
110.0000 -201.44515 -189.52595 11.91921 2.81992 -191.19352 902.79195
|
|
115.0000 -200.29127 -190.58770 9.70356 2.94859 -188.74517 1042.01970
|
|
120.0000 -201.45540 -190.40068 11.05472 2.88856 -189.88739 982.59543
|
|
125.0000 -201.46822 -188.85716 12.61106 2.86880 -190.26336 968.06710
|
|
130.0000 -200.04838 -188.37212 11.67626 2.93338 -189.03467 1025.37333
|
|
135.0000 -198.47044 -186.05798 12.41246 3.08912 -186.07126 1125.98902
|
|
140.0000 -198.84381 -187.02970 11.81412 3.09760 -185.91000 1090.85455
|
|
145.0000 -198.88588 -187.61923 11.26665 3.03744 -187.05469 1063.24877
|
|
150.0000 -200.93886 -189.01576 11.92310 2.93771 -188.95216 985.82523
|
|
155.0000 -198.82770 -187.75323 11.07447 2.94107 -188.88827 1014.29407
|
|
160.0000 -198.71273 -189.74571 8.96702 3.02661 -187.26071 1054.05911
|
|
165.0000 -198.14454 -187.58738 10.55716 2.93037 -189.09193 998.61519
|
|
170.0000 -199.31166 -187.65598 11.65568 3.04312 -186.94656 1061.06288
|
|
175.0000 -198.11325 -185.85240 12.26085 3.06640 -186.50365 1095.62079
|
|
180.0000 -200.62106 -187.34482 13.27624 3.10992 -185.67541 1135.38502
|
|
185.0000 -199.22189 -186.82335 12.39853 3.03385 -187.12298 1080.36699
|
|
190.0000 -197.92459 -187.14391 10.78068 3.01170 -187.54430 1069.39505
|
|
195.0000 -199.35152 -186.89208 12.45945 3.03456 -187.10943 1063.33570
|
|
200.0000 -199.74178 -188.18643 11.55534 3.00627 -187.64776 1040.13678
|
|
205.0000 -199.84789 -187.60066 12.24723 2.99619 -187.83943 1060.06263
|
|
210.0000 -200.63294 -189.93133 10.70161 3.01133 -187.55140 1082.83261
|
|
215.0000 -200.64166 -190.74804 9.89362 2.91803 -189.32669 1025.49932
|
|
220.0000 -197.66330 -186.92089 10.74241 2.95038 -188.71126 1001.63891
|
|
225.0000 -198.97146 -187.88723 11.08423 3.04609 -186.89006 1067.04947
|
|
230.0000 -201.90048 -192.01945 9.88102 2.93496 -189.00455 1006.61123
|
|
235.0000 -200.33379 -190.97047 9.36332 2.78760 -191.80840 921.19182
|
|
240.0000 -201.96960 -191.35891 10.61069 2.81702 -191.24865 915.77185
|
|
245.0000 -200.17551 -191.71822 8.45729 2.81604 -191.26736 920.84557
|
|
250.0000 -198.46720 -188.57633 9.89087 2.82469 -191.10280 930.82941
|
|
255.0000 -200.00908 -190.39087 9.61821 2.90672 -189.54187 960.22416
|
|
260.0000 -201.20758 -191.11595 10.09162 2.89678 -189.73103 995.21798
|
|
265.0000 -199.82028 -187.46981 12.35046 2.86495 -190.33668 983.53727
|
|
270.0000 -200.50535 -188.35805 12.14730 2.95462 -188.63040 1024.42976
|
|
275.0000 -200.09582 -189.67597 10.41986 2.89199 -189.82225 995.51652
|
|
280.0000 -199.96573 -189.41355 10.55218 2.87399 -190.16468 961.48590
|
|
285.0000 -200.45411 -188.49401 11.96011 2.91146 -189.45181 1008.60593
|
|
290.0000 -199.47217 -188.56172 10.91045 2.95701 -188.58511 1002.92705
|
|
295.0000 -199.35681 -187.83497 11.52184 2.93504 -189.00307 996.26651
|
|
300.0000 -201.61621 -190.11950 11.49671 2.95880 -188.55087 1016.93693
|
|
305.0000 -202.38610 -192.51621 9.86989 2.84492 -190.71774 979.04817
|
|
310.0000 -200.53289 -190.07138 10.46151 2.78704 -191.81914 924.24961
|
|
315.0000 -201.44338 -190.21539 11.22799 2.87188 -190.20486 979.24263
|
|
320.0000 -200.59989 -190.53135 10.06854 2.86994 -190.24168 957.33056
|
|
325.0000 -200.50238 -189.84887 10.65352 2.87301 -190.18332 972.22904
|
|
330.0000 -199.73036 -188.13279 11.59757 2.94067 -188.89589 1017.20893
|
|
335.0000 -200.54622 -188.14294 12.40328 2.97333 -188.27446 1035.85342
|
|
340.0000 -198.85422 -188.46140 10.39282 2.95442 -188.63434 1022.10260
|
|
345.0000 -199.92401 -186.74012 13.18389 2.95898 -188.54755 1037.99463
|
|
350.0000 -200.18733 -189.23890 10.94843 2.94414 -188.82981 999.20503
|
|
355.0000 -200.04938 -190.54167 9.50770 2.92403 -189.21258 999.39330
|
|
360.0000 -198.45886 -188.22929 10.22957 2.91595 -189.36624 983.59566
|
|
365.0000 -198.47998 -187.63617 10.84381 2.97185 -188.30257 1025.13514
|
|
370.0000 -200.58780 -189.35188 11.23592 2.94148 -188.88046 1031.11845
|
|
375.0000 -199.82155 -187.44298 12.37858 2.92953 -189.10793 1018.00724
|
|
380.0000 -199.90209 -188.16786 11.73423 3.01030 -187.57113 1042.77772
|
|
385.0000 -198.93502 -188.13931 10.79571 2.98605 -188.03244 1034.71759
|
|
390.0000 -200.21322 -188.62560 11.58762 2.97269 -188.28667 1011.47135
|
|
395.0000 -199.76434 -187.90636 11.85798 2.95062 -188.70665 1034.39414
|
|
400.0000 -199.06008 -188.51235 10.54773 2.98429 -188.06593 1075.00712
|
|
405.0000 -197.56724 -188.28450 9.28274 2.95804 -188.56548 1034.00878
|
|
410.0000 -200.79021 -188.91071 11.87949 2.94323 -188.84722 1012.23196
|
|
415.0000 -198.62643 -187.05288 11.57355 2.96748 -188.38580 1051.63994
|
|
420.0000 -199.97504 -188.80071 11.17433 2.95945 -188.53864 1057.17572
|
|
425.0000 -198.78698 -188.07488 10.71211 2.96111 -188.50692 1027.91812
|
|
430.0000 -198.23965 -186.48620 11.75346 2.96787 -188.37843 1009.25160
|
|
435.0000 -198.70269 -189.01101 9.69168 3.02837 -187.22726 1080.88567
|
|
440.0000 -199.18392 -190.14407 9.03985 2.92188 -189.25342 1001.78242
|
|
445.0000 -202.13701 -189.25238 12.88463 2.83650 -190.87809 942.93518
|
|
450.0000 -201.21078 -189.82541 11.38537 2.91086 -189.46312 1006.36766
|
|
455.0000 -197.91853 -187.42911 10.48942 2.93656 -188.97414 997.33807
|
|
460.0000 -200.04335 -187.47535 12.56799 3.02458 -187.29940 1071.38655
|
|
465.0000 -199.99257 -189.61024 10.38233 2.95938 -188.53999 1015.04403
|
|
470.0000 -199.13404 -188.26829 10.86575 2.91320 -189.41863 1010.62110
|
|
475.0000 -198.49351 -188.26131 10.23220 2.95084 -188.70246 1024.25933
|
|
480.0000 -197.89666 -186.20386 11.69280 3.05740 -186.67490 1049.73539
|
|
485.0000 -200.75071 -190.40211 10.34860 3.02029 -187.38090 1049.73948
|
|
490.0000 -202.36803 -191.40412 10.96391 2.84884 -190.64322 952.67231
|
|
495.0000 -200.34481 -190.53166 9.81315 2.86185 -190.39570 964.01149
|
|
500.0000 -201.69474 -189.28577 12.40897 2.81820 -191.22630 945.58017
|
|
505.0000 -199.39903 -188.22487 11.17416 2.89958 -189.67779 976.84932
|
|
510.0000 -198.66716 -189.30602 9.36114 2.96060 -188.51663 998.01126
|
|
515.0000 -199.29049 -188.04709 11.24339 2.95917 -188.54398 1033.73312
|
|
520.0000 -197.12467 -186.77635 10.34832 2.98680 -188.01824 1040.70675
|
|
525.0000 -200.62350 -189.72677 10.89673 2.96433 -188.44569 1013.76449
|
|
530.0000 -200.77606 -191.29435 9.48170 2.82758 -191.04783 942.55371
|
|
535.0000 -200.79070 -190.66260 10.12810 2.80344 -191.50713 910.10293
|
|
540.0000 -201.78572 -190.43107 11.35466 2.87174 -190.20748 982.04693
|
|
545.0000 -199.00915 -189.18979 9.81936 2.89959 -189.67763 1013.15657
|
|
550.0000 -197.44970 -187.37768 10.07202 2.98556 -188.04179 1022.22666
|
|
555.0000 -200.04526 -189.94741 10.09786 2.91400 -189.40345 1005.26681
|
|
560.0000 -200.74925 -189.20043 11.54882 2.90539 -189.56719 1006.84374
|
|
565.0000 -201.16029 -190.55734 10.60295 2.96524 -188.42851 1045.96206
|
|
570.0000 -202.56677 -190.43242 12.13436 2.87920 -190.06557 989.96132
|
|
575.0000 -200.56731 -188.73061 11.83669 2.85659 -190.49579 965.73817
|
|
580.0000 -198.81399 -188.88234 9.93165 2.96938 -188.34970 1054.48737
|
|
585.0000 -200.29265 -188.52609 11.76656 2.95279 -188.66533 1028.96197
|
|
590.0000 -202.26511 -193.37885 8.88626 2.87658 -190.11536 999.78823
|
|
595.0000 -200.22159 -189.43300 10.78859 2.79933 -191.58521 951.61069
|
|
600.0000 -200.02649 -190.00523 10.02127 2.89737 -189.71981 977.68698
|
|
605.0000 -202.05780 -191.96039 10.09741 2.86716 -190.29460 984.35952
|
|
610.0000 -202.03508 -191.89903 10.13605 2.75912 -192.35046 927.25390
|
|
615.0000 -200.98993 -190.19699 10.79294 2.86185 -190.39577 978.96837
|
|
620.0000 -200.41957 -188.60611 11.81346 2.84028 -190.80613 956.04195
|
|
625.0000 -198.25111 -187.78490 10.46621 2.98802 -187.99506 1020.93222
|
|
630.0000 -199.58076 -188.48129 11.09947 2.95950 -188.53763 1015.52519
|
|
635.0000 -198.79082 -189.24149 9.54934 2.99202 -187.91892 1029.14326
|
|
640.0000 -199.13364 -188.30108 10.83256 2.90797 -189.51808 978.61965
|
|
645.0000 -201.34192 -191.63004 9.71188 2.91616 -189.36234 970.08697
|
|
650.0000 -200.79967 -191.38552 9.41415 2.80784 -191.42338 928.01722
|
|
655.0000 -199.62328 -190.30016 9.32312 2.78323 -191.89167 911.02212
|
|
660.0000 -199.24539 -189.39238 9.85301 2.87202 -190.20213 965.09407
|
|
665.0000 -200.06258 -190.34348 9.71910 2.92684 -189.15913 984.31389
|
|
670.0000 -199.46061 -189.11398 10.34663 2.88875 -189.88392 981.55364
|
|
675.0000 -200.08659 -190.49937 9.58723 2.90066 -189.65725 991.61156
|
|
680.0000 -201.63319 -191.14362 10.48957 2.82428 -191.11049 946.76132
|
|
685.0000 -200.64275 -190.77457 9.86818 2.87528 -190.14021 986.07757
|
|
690.0000 -200.95364 -191.55207 9.40158 2.80362 -191.50372 916.28395
|
|
695.0000 -200.65766 -189.47907 11.17859 2.83761 -190.85684 945.31928
|
|
700.0000 -201.78120 -191.39919 10.38201 2.87476 -190.15001 952.68173
|
|
705.0000 -199.60808 -189.80719 9.80088 2.91607 -189.36405 978.61630
|
|
710.0000 -201.26390 -191.73637 9.52753 2.87633 -190.12022 970.38115
|
|
715.0000 -201.31595 -191.13155 10.18440 2.82916 -191.01768 945.56771
|
|
720.0000 -198.30233 -186.66173 11.64060 2.93056 -189.08833 996.22236
|
|
725.0000 -197.56239 -186.39465 11.16774 2.98972 -187.96256 1082.69482
|
|
730.0000 -197.93579 -186.77091 11.16489 3.07741 -186.29405 1126.19079
|
|
735.0000 -198.21847 -186.90458 11.31389 2.99339 -187.89273 1091.54259
|
|
740.0000 -196.59535 -185.63940 10.95595 3.07497 -186.34047 1088.59529
|
|
745.0000 -199.40970 -187.68699 11.72272 3.00034 -187.76062 1060.14498
|
|
750.0000 -200.59338 -190.44021 10.15317 2.88941 -189.87120 972.64404
|
|
755.0000 -201.68631 -192.00218 9.68413 2.84476 -190.72080 942.55708
|
|
760.0000 -201.38310 -190.20112 11.18197 2.85414 -190.54249 961.52085
|
|
765.0000 -198.92871 -188.73937 10.18934 2.86426 -190.34992 969.93769
|
|
770.0000 -200.34262 -190.07846 10.26416 2.88744 -189.90869 968.91300
|
|
775.0000 -200.44974 -189.38706 11.06268 2.91141 -189.45271 983.33945
|
|
780.0000 -199.85571 -189.72131 10.13440 2.94835 -188.74984 1020.32274
|
|
785.0000 -200.20981 -189.48514 10.72467 2.91142 -189.45244 975.38929
|
|
790.0000 -200.38564 -190.00293 10.38270 2.86075 -190.41666 947.56394
|
|
795.0000 -200.91932 -189.07141 11.84791 2.91051 -189.46979 984.84049
|
|
800.0000 -199.25848 -187.39206 11.86642 2.94511 -188.81140 1037.73275
|
|
805.0000 -199.70628 -189.16163 10.54465 2.98309 -188.08878 1044.45089
|
|
810.0000 -198.79149 -187.41602 11.37547 2.95849 -188.55686 1047.48075
|
|
815.0000 -200.48507 -190.22328 10.26179 2.96621 -188.40989 1018.12186
|
|
820.0000 -197.67661 -187.36201 10.31460 2.90550 -189.56515 1004.55649
|
|
825.0000 -199.75615 -187.07722 12.67894 3.04820 -186.84996 1086.93191
|
|
830.0000 -200.99852 -188.91176 12.08676 2.95916 -188.54419 1007.05510
|
|
835.0000 -200.79685 -189.52447 11.27239 2.90139 -189.64336 1002.56054
|
|
840.0000 -202.51316 -194.01971 8.49345 2.81057 -191.37141 935.20158
|
|
845.0000 -202.41523 -192.84749 9.56774 2.72341 -193.02991 884.07868
|
|
850.0000 -203.15443 -193.09003 10.06440 2.74831 -192.55612 908.51009
|
|
855.0000 -200.57331 -190.30675 10.26657 2.79993 -191.57381 935.63728
|
|
860.0000 -200.97197 -189.89327 11.07871 2.88302 -189.99292 972.83055
|
|
865.0000 -199.58435 -188.14977 11.43459 2.91260 -189.42998 978.90173
|
|
870.0000 -199.45916 -188.29014 11.16902 2.94590 -188.79645 1008.83942
|
|
875.0000 -198.47601 -187.20893 11.26708 2.95757 -188.57433 1011.45271
|
|
880.0000 -200.84488 -190.58160 10.26328 2.99550 -187.85256 1038.19471
|
|
885.0000 -201.85413 -192.75296 9.10116 2.81165 -191.35079 924.85152
|
|
890.0000 -202.49362 -191.90591 10.58771 2.74649 -192.59077 881.97570
|
|
895.0000 -201.27200 -191.06704 10.20496 2.81604 -191.26727 943.40790
|
|
900.0000 -203.12683 -193.78211 9.34472 2.75358 -192.45578 877.12370
|
|
905.0000 -202.74803 -194.82822 7.91981 2.63504 -194.71133 838.23113
|
|
910.0000 -202.47954 -192.68077 9.79877 2.65588 -194.31488 834.83900
|
|
915.0000 -200.38323 -190.24289 10.14034 2.74922 -192.53876 868.14968
|
|
920.0000 -201.68392 -188.63267 13.05125 2.90251 -189.62209 987.27797
|
|
925.0000 -198.77115 -188.10188 10.66928 2.95595 -188.60524 1030.59593
|
|
930.0000 -200.47040 -189.24107 11.22933 2.95397 -188.64286 1031.35184
|
|
935.0000 -201.44454 -192.10431 9.34024 2.84507 -190.71491 928.47398
|
|
940.0000 -202.95014 -192.78951 10.16064 2.79228 -191.71946 895.74070
|
|
945.0000 -201.80601 -191.08244 10.72358 2.82100 -191.17291 928.13030
|
|
950.0000 -202.46598 -193.50987 8.95611 2.76945 -192.15382 899.48278
|
|
955.0000 -202.64486 -193.25681 9.38805 2.70967 -193.29123 864.04795
|
|
960.0000 -203.44381 -194.32090 9.12290 2.67225 -194.00334 860.77567
|
|
965.0000 -200.95386 -189.50932 11.44454 2.72299 -193.03786 863.62250
|
|
970.0000 -197.98995 -187.76194 10.22800 2.98343 -188.08226 1056.47869
|
|
975.0000 -202.69746 -193.41740 9.28007 2.84114 -190.78977 924.57195
|
|
980.0000 -200.49936 -190.53237 9.96699 2.74165 -192.68277 886.73464
|
|
985.0000 -202.54984 -191.56637 10.98347 2.86952 -190.24975 974.33500
|
|
990.0000 -198.89712 -188.95255 9.94458 2.97639 -188.21622 1026.71149
|
|
995.0000 -199.27686 -188.98732 10.28953 2.89707 -189.72551 984.11780
|
|
1000.0000 -201.50114 -189.41243 12.08871 2.93968 -188.91468 1044.80334
|
|
1005.0000 -200.31183 -188.83112 11.48072 2.93393 -189.02412 1016.07589
|
|
1010.0000 -200.33046 -190.42617 9.90429 2.90457 -189.58280 964.88172
|
|
1015.0000 -199.94831 -190.32469 9.62362 2.82518 -191.09335 919.10209
|
|
1020.0000 -200.99015 -189.93684 11.05331 2.89224 -189.81746 978.23717
|
|
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1860.0000 -204.11707 -197.38253 6.73454 2.64190 -194.58079 846.40097
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1895.0000 -203.79036 -193.49424 10.29612 2.71117 -193.26279 880.64776
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1900.0000 -202.01748 -192.33286 9.68462 2.69016 -193.66257 873.59526
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1905.0000 -202.98247 -192.78606 10.19641 2.76034 -192.32717 901.62364
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1910.0000 -203.01128 -195.99953 7.01175 2.64222 -194.57479 836.59684
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1915.0000 -202.55447 -192.78447 9.77000 2.68538 -193.75359 850.76488
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1920.0000 -202.78962 -194.43158 8.35804 2.68494 -193.76180 840.40956
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1925.0000 -203.83533 -195.24962 8.58572 2.62298 -194.94073 829.13934
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1930.0000 -203.85317 -196.37060 7.48257 2.56674 -196.01102 786.79292
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1935.0000 -203.58919 -195.56948 8.01971 2.61241 -195.14187 792.01611
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1940.0000 -204.24684 -195.10370 9.14314 2.63593 -194.69450 806.49653
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1945.0000 -204.19377 -193.77121 10.42256 2.61257 -195.13892 820.78521
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1950.0000 -201.36465 -191.60264 9.76201 2.72825 -192.93773 881.85031
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1955.0000 -200.38341 -190.95259 9.43082 2.78923 -191.77753 918.23510
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1960.0000 -202.71713 -192.23176 10.48537 2.79424 -191.68219 955.39825
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1965.0000 -203.35638 -194.76678 8.58961 2.67696 -193.91377 842.29117
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1970.0000 -204.42347 -195.06753 9.35594 2.61908 -195.01507 834.85471
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1975.0000 -203.50315 -194.04058 9.46257 2.62687 -194.86686 825.28729
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1980.0000 -204.51945 -194.57032 9.94913 2.68056 -193.84528 851.69677
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1985.0000 -202.40381 -194.46010 7.94371 2.64928 -194.44032 850.72658
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1990.0000 -202.57640 -194.25724 8.31916 2.61459 -195.10046 794.77468
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1995.0000 -203.92611 -194.93841 8.98770 2.61562 -195.08078 817.60909
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2000.0000 -203.91893 -194.30205 9.61688 2.65767 -194.28075 829.90782
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2005.0000 -203.29971 -193.57580 9.72392 2.67875 -193.87971 861.17307
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2010.0000 -201.47665 -191.35725 10.11941 2.73544 -192.80103 899.02336
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2015.0000 -203.94712 -192.96178 10.98534 2.77570 -192.03491 928.99400
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2020.0000 -203.16781 -194.67760 8.49021 2.67729 -193.90743 827.89412
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2025.0000 -203.25151 -192.94266 10.30885 2.69221 -193.62349 845.86200
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2030.0000 -202.89871 -193.21461 9.68410 2.64465 -194.52857 816.27588
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