trajectory_IT.xyz 19.7 KB
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      38
 i =      48, E =       -0.0604861247
 Ar         4.8522400000       -2.6651900000        3.6435000000
 Ar        -5.2381700000        2.0593400000        2.4063200000
 Ar        -3.5115800000       -0.8929160000       -3.2081900000
 Ar         3.0473900000       -4.6175800000       -3.3040000000
 Ar         0.4275980000        1.7788100000        5.7414100000
 Ar        -2.1344500000       -4.9187600000        1.9806900000
 Ar        -4.9204700000        2.6864400000       -2.5683300000
 Ar         2.4913200000       -1.1986200000       -4.7849100000
 Ar        -1.6763300000        3.3359600000        2.9660900000
 Ar         4.5677100000        3.1612800000        0.7591810000
 Ar        -0.8921590000       -0.9094910000       -6.3042100000
 Ar        -2.4657200000        2.2230900000       -5.3141100000
 Ar        -3.7595300000        4.8667500000        0.2771660000
 Ar         2.0019100000        4.1197300000        3.2986600000
 Ar         5.5745100000       -1.9713600000       -2.7891800000
 Ar         5.5130800000       -0.5185000000        0.5689320000
 Ar         2.4202700000        4.7953400000       -1.9891900000
 Ar         1.3695100000        2.6836200000       -5.0993100000
 Ar        -0.0556516000        5.7908700000        0.6688920000
 Ar        -1.2001100000        3.9051900000       -2.3106800000
 Ar         3.6843200000        1.3427300000       -2.3678900000
 Ar        -3.1868600000        0.6780850000        5.2747900000
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 Ar        -6.0534800000       -0.2571640000       -0.5130560000
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 Ar         4.4252700000       -4.2914700000        0.2526920000
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 Ar        -0.1613890000        0.3866230000       -2.7618000000
 Ar         2.2163800000       -1.6225600000       -0.8502100000
 Ar        -2.6217000000        1.2670300000       -0.0643446000
 Ar        -0.5991330000       -0.1340200000        2.7440500000
 Ar        -1.3041800000       -2.0965400000       -0.2158350000
      38
 i =      48, E =       -0.0604062235
 Ar         4.7995996993       -2.6466798588        3.5452135987
 Ar        -5.2066479279        2.0397269240        2.4219008008
 Ar        -3.4930301181       -0.8942017727       -3.1950276793
 Ar         2.8898071115       -4.4630324352       -3.2698319090
 Ar         0.4725320490        1.8087071275        5.7094208860
 Ar        -2.2104541715       -4.9732914169        1.9526530307
 Ar        -4.8830601112        2.6679712200       -2.5946144891
 Ar         2.5463895982       -1.1050394159       -4.8199274902
 Ar        -1.6398115937        3.3050633346        2.9387470705
 Ar         4.5840606124        3.2500947720        0.7611245573
 Ar        -0.8568679477       -0.9944955231       -6.2599063996
 Ar        -2.4095107499        2.1635585991       -5.3207615379
 Ar        -3.7596088496        4.8324224222        0.2703193176
 Ar         2.0111476343        4.2080085110        3.2943286564
 Ar         5.5323046492       -1.9614248593       -2.7172724994
 Ar         5.6030669870       -0.4143638985        0.5915353990
 Ar         2.4198155474        4.8434974613       -1.9859259641
 Ar         1.3893737859        2.7066313416       -5.0685995621
 Ar        -0.0832616321        5.8284258728        0.6552602744
 Ar        -1.1865532633        3.8829007016       -2.3154825675
 Ar         3.6974173410        1.3822205198       -2.3334377360
 Ar        -3.1171289690        0.6451055628        5.2589131713
 Ar        -0.6635785068       -3.4480682831       -3.5381000647
 Ar        -6.0482126074       -0.2415906793       -0.5128858354
 Ar         1.8081196877       -1.6671964047        5.7223020976
 Ar         4.3492092524       -4.3417397527        0.2189272631
 Ar        -3.9613325155       -1.5640032887        2.2798263674
 Ar        -4.5320597358       -3.7316603718       -0.8677396273
 Ar         0.6096896157       -5.3749562761       -0.5388126741
 Ar         1.2765860766       -3.3378281268        2.4404479862
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 Ar         1.0017227685        2.1500498223        0.2687405761
 Ar         3.0009706310        0.5780407306        2.9754439931
 Ar        -0.1161260774        0.3446544988       -2.7414588964
 Ar         2.2412534540       -1.5076120122       -0.6529828258
 Ar        -2.5941201922        1.2331574571       -0.0675785708
 Ar        -0.5271357983       -0.1779425596        2.7202610410
 Ar        -1.2900478696       -2.1496319549       -0.2240240040
      38
 i =      48, E =       -0.0603570338
 Ar         4.7665775806       -2.6317156822        3.4383379913
 Ar        -5.1882166618        2.0243191140        2.4206120210
 Ar        -3.4658301299       -0.8926225721       -3.1812897779
 Ar         2.7027120012       -4.2792341642       -3.2387832870
 Ar         0.4909642758        1.8080947574        5.6997245754
 Ar        -2.2537998567       -4.9941858765        1.9459825543
 Ar        -4.8373095987        2.6491026912       -2.6319616836
 Ar         2.6263407910       -0.9793145957       -4.8983496648
 Ar        -1.6277130321        3.2860525209        2.9295973926
 Ar         4.5866064468        3.3225314043        0.7762293361
 Ar        -0.8314954961       -1.1165606577       -6.1865068692
 Ar        -2.3351654238        2.0991520223       -5.3321382693
 Ar        -3.7576155454        4.8018939934        0.2545800898
 Ar         2.0001748862        4.2569435669        3.3082221571
 Ar         5.4865949010       -1.9544809846       -2.6675161453
 Ar         5.6656534220       -0.3152201184        0.5961682255
 Ar         2.4239044322        4.8850141127       -1.9699180166
 Ar         1.4206105623        2.7484090044       -5.0364095365
 Ar        -0.1056890035        5.8433520371        0.6534734987
 Ar        -1.1674827404        3.8659215502       -2.3227675140
 Ar         3.7085301877        1.4178211925       -2.3017202115
 Ar        -3.0843068331        0.6248816906        5.2434099573
 Ar        -0.9164377140       -3.6410607962       -3.5220556192
 Ar        -6.0325488531       -0.2307789906       -0.5223989105
 Ar         1.8207294639       -1.6717314291        5.6692525573
 Ar         4.2686666451       -4.3991953442        0.1735210760
 Ar        -3.9297897623       -1.5638812641        2.2598348127
 Ar        -4.5282086378       -3.7263781127       -0.8770541921
 Ar         0.5391476076       -5.4758485692       -0.5339074939
 Ar         1.2362540844       -3.4251013380        2.4378147453
 Ar        -1.6462162908       -2.8933873684        4.9835288141
 Ar         1.0123365633        2.1873133075        0.2812157422
 Ar         3.0380286220        0.6432326690        2.9871114337
 Ar        -0.0608612322        0.3141323024       -2.7295092447
 Ar         2.2725801063       -1.4164523555       -0.5005230354
 Ar        -2.5651572649        1.2113188975       -0.0736253214
 Ar        -0.4757377306       -0.1997432049        2.7030168599
 Ar        -1.2568093721       -2.1825984099       -0.2352036475
      38
 i =      48, E =       -0.0604978883
 Ar         4.7324915392       -2.6149770602        3.3317403144
 Ar        -5.1709813720        2.0095495585        2.4196498857
 Ar        -3.4327279771       -0.8936093782       -3.1675879780
 Ar         2.5010093033       -4.0782955439       -3.1973315380
 Ar         0.5080014936        1.8070178736        5.6903661272
 Ar        -2.2921776830       -5.0123986936        1.9373013780
 Ar        -4.7941592980        2.6313837912       -2.6676528409
 Ar         2.7053253601       -0.8602492821       -4.9755680840
 Ar        -1.6165278869        3.2687306186        2.9216237855
 Ar         4.5887555490        3.3904367321        0.7902986052
 Ar        -0.7963670095       -1.2420021432       -6.0972851696
 Ar        -2.2624308378        2.0343379131       -5.3427610950
 Ar        -3.7558239347        4.7728450675        0.2395631760
 Ar         1.9894019935        4.3028388761        3.3216939457
 Ar         5.4350850528       -1.9504465268       -2.6196238903
 Ar         5.7245096017       -0.2197843247        0.5983140559
 Ar         2.4274279062        4.9236793104       -1.9546978189
 Ar         1.4508921178        2.7920516923       -5.0087989811
 Ar        -0.1268947277        5.8575756765        0.6520014859
 Ar        -1.1501786316        3.8517685508       -2.3296653839
 Ar         3.7165630336        1.4478521550       -2.2714553602
 Ar        -3.0535116739        0.6057185384        5.2287170894
 Ar        -1.1597247278       -3.8393053286       -3.5000434665
 Ar        -6.0169137526       -0.2203697379       -0.5321557712
 Ar         1.8332565401       -1.6768998361        5.6180355874
 Ar         4.1849232059       -4.4533115911        0.1245175647
 Ar        -3.8973233774       -1.5646946616        2.2385570133
 Ar        -4.5255457665       -3.7216334603       -0.8853333948
 Ar         0.4764371791       -5.5734000852       -0.5359270705
 Ar         1.1998907192       -3.5055706594        2.4309196816
 Ar        -1.6383528842       -2.9102285870        4.9691075573
 Ar         1.0225538311        2.2247542275        0.2955095072
 Ar         3.0737715766        0.7059389680        3.0016597241
 Ar        -0.0000280752        0.2956649049       -2.7142681520
 Ar         2.3027063871       -1.3367360517       -0.3556874167
 Ar        -2.5368438143        1.1905703585       -0.0792385464
 Ar        -0.4272683548       -0.2214018905        2.6839143983
 Ar        -1.2191992046       -2.2174049711       -0.2584135249
      38
 i =      48, E =       -0.0608324897
 Ar         4.6956464815       -2.5958259523        3.2206784197
 Ar        -5.1539578353        1.9945332250        2.4187685647
 Ar        -3.3925731734       -0.9013665025       -3.1536869048
 Ar         2.2739148968       -3.8494136064       -3.1369946972
 Ar         0.5243493617        1.8054330101        5.6810400280
 Ar        -2.3261413938       -5.0296194572        1.9255558001
 Ar        -4.7513490588        2.6130489331       -2.7034289519
 Ar         2.7776200120       -0.7540179121       -5.0459290391
 Ar        -1.6058941427        3.2524178254        2.9143620702
 Ar         4.5907077775        3.4560299322        0.8038904004
 Ar        -0.7498461771       -1.3731511502       -5.9924742360
 Ar        -2.1883225243        1.9660245741       -5.3528569561
 Ar        -3.7540397083        4.7437238320        0.2244311136
 Ar         1.9783177873        4.3476329798        3.3351501714
 Ar         5.3730342696       -1.9503964555       -2.5731906755
 Ar         5.7789607251       -0.1284648511        0.5972149606
 Ar         2.4306578474        4.9611398720       -1.9395561637
 Ar         1.4810037236        2.8370807267       -4.9836048818
 Ar        -0.1478801587        5.8716181704        0.6506450583
 Ar        -1.1332974079        3.8383499091       -2.3364893082
 Ar         3.7221944171        1.4733910676       -2.2421416574
 Ar        -3.0234688670        0.5866830252        5.2142012129
 Ar        -1.3839497912       -4.0259922050       -3.4726502041
 Ar        -6.0003146621       -0.2099568705       -0.5429606529
 Ar         1.8464000498       -1.6830178490        5.5668121079
 Ar         4.0954177324       -4.5027113780        0.0673789061
 Ar        -3.8626053004       -1.5665476093        2.2152618428
 Ar        -4.5266502143       -3.7172288207       -0.8907392096
 Ar         0.4205653441       -5.6669435326       -0.5468977398
 Ar         1.1662073802       -3.5813008576        2.4196292331
 Ar        -1.6303323251       -2.9269649821        4.9548137157
 Ar         1.0332696991        2.2621335137        0.3110825409
 Ar         3.1097372724        0.7687003709        3.0205543383
 Ar         0.0661958371        0.2828425255       -2.6956201133
 Ar         2.3315440721       -1.2685685580       -0.2188751005
 Ar        -2.5071043143        1.1694921027       -0.0853081081
 Ar        -0.3806901254       -0.2430044591        2.6631404374
 Ar        -1.1773061064       -2.2557875865       -0.2912109224
      38
 i =      48, E =       -0.0613281263
 Ar         4.6565748951       -2.5744958104        3.1036616958
 Ar        -5.1361429792        1.9784110768        2.4180849615
 Ar        -3.3487918953       -0.9181053681       -3.1394826672
 Ar         2.0264517739       -3.6024239509       -3.0586949620
 Ar         0.5410477046        1.8037642146        5.6720709134
 Ar        -2.3579806559       -5.0484981495        1.9113709730
 Ar        -4.7060160387        2.5919870675       -2.7417193719
 Ar         2.8391841516       -0.6655818782       -5.1027302953
 Ar        -1.5954989071        3.2370644092        2.9075327872
 Ar         4.5928706227        3.5227150385        0.8182856797
 Ar        -0.6934330405       -1.5083441984       -5.8803484307
 Ar        -2.1091848692        1.8916920263       -5.3616970930
 Ar        -3.7522318106        4.7127503978        0.2078744196
 Ar         1.9661338862        4.3935800292        3.3490027918
 Ar         5.2963584470       -1.9524412737       -2.5273938387
 Ar         5.8289114311       -0.0398540265        0.5934464100
 Ar         2.4336643930        5.0001105117       -1.9233796448
 Ar         1.5127979117        2.8814937549       -4.9583475045
 Ar        -0.1698950978        5.8858335181        0.6491942888
 Ar        -1.1146959938        3.8234442757       -2.3431615141
 Ar         3.7276795645        1.4986191051       -2.2131430193
 Ar        -2.9931449087        0.5669732938        5.2000567471
 Ar        -1.5804023423       -4.1913515788       -3.4441616825
 Ar        -5.9817136911       -0.1983843728       -0.5550940061
 Ar         1.8614386127       -1.6902159202        5.5139797886
 Ar         3.9978518565       -4.5466716501        0.0004599533
 Ar        -3.8259031531       -1.5693768302        2.1910987934
 Ar        -4.5365428829       -3.7119927545       -0.8890871899
 Ar         0.3679217188       -5.7522630772       -0.5692941684
 Ar         1.1343632625       -3.6526800176        2.4040154113
 Ar        -1.6213976042       -2.9449026971        4.9398107501
 Ar         1.0457924868        2.2981998323        0.3273996772
 Ar         3.1474769002        0.8334965044        3.0444550810
 Ar         0.1330112274        0.2701980710       -2.6742150525
 Ar         2.3589873321       -1.2108081682       -0.0939915670
 Ar        -2.4752406224        1.1482043752       -0.0920078655
 Ar        -0.3361707282       -0.2630442208        2.6436022901
 Ar        -1.1341095574       -2.2971065588       -0.3274581395
      38
 i =      48, E =       -0.0618690996
 Ar         4.6176511365       -2.5517879853        2.9794442903
 Ar        -5.1164331354        1.9602610501        2.4179106371
 Ar        -3.3007946704       -0.9442485862       -3.1243204627
 Ar         1.7728699400       -3.3625680749       -2.9737325881
 Ar         0.5595045557        1.8021720977        5.6631173173
 Ar        -2.3913187750       -5.0705794661        1.8950056776
 Ar        -4.6548786865        2.5666300090       -2.7853979463
 Ar         2.8896533688       -0.5911657520       -5.1449112990
 Ar        -1.5847062694        3.2223149772        2.9014938970
 Ar         4.5955224485        3.5959960544        0.8349780518
 Ar        -0.6304395868       -1.6512212715       -5.7594703016
 Ar        -2.0201850589        1.8084480856       -5.3707344561
 Ar        -3.7505092629        4.6778192940        0.1888416834
 Ar         1.9523951142        4.4443377171        3.3643904964
 Ar         5.2024231688       -1.9517892334       -2.4791251222
 Ar         5.8779397699        0.0523032041        0.5888298571
 Ar         2.4362407593        5.0440094432       -1.9048320391
 Ar         1.5489710808        2.9288948037       -4.9320915657
 Ar        -0.1945648564        5.9012170940        0.6478395936
 Ar        -1.0939931285        3.8091749939       -2.3499761164
 Ar         3.7351024623        1.5287825169       -2.1825988748
 Ar        -2.9606385029        0.5453747425        5.1859230298
 Ar        -1.7577726919       -4.3480493647       -3.4154664061
 Ar        -5.9600750356       -0.1842496230       -0.5691365111
 Ar         1.8800684533       -1.6988736411        5.4561955687
 Ar         3.8856789521       -4.5867344890       -0.0774487232
 Ar        -3.7879510621       -1.5732344924        2.1670395154
 Ar        -4.5577098008       -3.7044916413       -0.8793468954
 Ar         0.3115249698       -5.8317653790       -0.6041405525
 Ar         1.1029112365       -3.7230193462        2.3839142867
 Ar        -1.6109164049       -2.9654946514        4.9232991914
 Ar         1.0612538345        2.3350700290        0.3461519659
 Ar         3.1897079093        0.9028551689        3.0732237317
 Ar         0.1970424988        0.2670210517       -2.6483958263
 Ar         2.3852449571       -1.1594765674        0.0179122084
 Ar        -2.4402583696        1.1270126219       -0.0991342853
 Ar        -0.2936299484       -0.2811813665        2.6268300884
 Ar        -1.0949099697       -2.3397690237       -0.3620857164
      38
 i =      48, E =       -0.0621020546
 Ar         4.5837264705       -2.5298506230        2.8419660895
 Ar        -5.0883572196        1.9357723701        2.4184523727
 Ar        -3.2418290672       -0.9829937359       -3.1034656658
 Ar         1.5707910149       -3.2049904251       -2.8927286085
 Ar         0.5840025577        1.8005740161        5.6483922753
 Ar        -2.4373564514       -5.1009421235        1.8780648647
 Ar        -4.5837253441        2.5298503599       -2.8419663316
 Ar         2.9180022935       -0.5181600301       -5.1676140994
 Ar        -1.5707898886        3.2049901620        2.8927283664
 Ar         4.5971833659        3.6902063075        0.8577619876
 Ar        -0.5840014314       -1.8005742793       -5.6483925174
 Ar        -1.9062811555        1.7092250875       -5.3788535870
 Ar        -3.7461702873        4.6289241801        0.1633966928
 Ar         1.9327257081        4.5068538706        3.3823535937
 Ar         5.0883583459       -1.9357726333       -2.4184526148
 Ar         5.9259034057        0.1633001792        0.5869154140
 Ar         2.4373575777        5.1009418603       -1.8780651068
 Ar         1.5957315683        2.9916413419       -4.8980751725
 Ar        -0.2271030843        5.9175894252        0.6465175007
 Ar        -1.0673712050        3.7976425265       -2.3549703161
 Ar         3.7452488788        1.5756428373       -2.1442332599
 Ar        -2.9180011672        0.5181597669        5.1676138573
 Ar        -1.9327245817       -4.5068541338       -3.3823538358
 Ar        -5.9259022794       -0.1633004424       -0.5869156561
 Ar         1.9062822818       -1.7092253506        5.3788533449
 Ar         3.7461714136       -4.6289244433       -0.1633969349
 Ar        -3.7452477525       -1.5756431005        2.1442330178
 Ar        -4.5971822395       -3.6902065706       -0.8577622297
 Ar         0.2271042106       -5.9175896884       -0.6465177428
 Ar         1.0673723313       -3.7976427897        2.3549700740
 Ar        -1.5957304419       -2.9916416051        4.8980749304
 Ar         1.0829442695        2.3808945811        0.3727739264
 Ar         3.2418301935        0.9829934728        3.1034654237
 Ar         0.2507144477        0.2951564708       -2.6135044442
 Ar         2.3968228644       -1.1066203188        0.1049515634
 Ar        -2.3968217381        1.1066200557       -0.1049518055
 Ar        -0.2507133214       -0.2951567339        2.6135042021
 Ar        -1.0829431432       -2.3808948442       -0.3727741686