trajectory.xyz 19.7 KB
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      38
 i =      28, 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
 Ar        -0.4627220000       -3.3119700000       -3.5290300000
 Ar        -6.0534800000       -0.2571640000       -0.5130560000
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 Ar         4.4252700000       -4.2914700000        0.2526920000
 Ar        -3.9925800000       -1.5592600000        2.2988300000
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 Ar         0.6920020000       -5.2705700000       -0.5321400000
 Ar         1.3383500000       -3.1950000000        2.4254800000
 Ar        -1.6499800000       -2.8216800000        5.0338400000
 Ar         0.9905660000        2.0984400000        0.2565250000
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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 =      28, E =       -0.0604398861
 Ar         4.8091266897       -2.6503862939        3.5790393965
 Ar        -5.2122720462        2.0445498766        2.4223355268
 Ar        -3.4990173205       -0.8952576561       -3.1986510499
 Ar         2.9450235638       -4.5152509485       -3.2764470339
 Ar         0.4661560509        1.8087001318        5.7116329369
 Ar        -2.1937862754       -4.9652259301        1.9531290513
 Ar        -4.8981916210        2.6740325918       -2.5816127181
 Ar         2.5257895586       -1.1427865515       -4.7976480884
 Ar        -1.6437791771        3.3116556523        2.9419180397
 Ar         4.5828088915        3.2247075057        0.7556983994
 Ar        -0.8597855716       -0.9563913792       -6.2746301702
 Ar        -2.4336874554        2.1833602454       -5.3159504695
 Ar        -3.7598247162        4.8421286213        0.2757553976
 Ar         2.0149630103        4.1910032320        3.2892658149
 Ar         5.5445654933       -1.9640939719       -2.7331965031
 Ar         5.5807229726       -0.4464999018        0.5891722648
 Ar         2.4179656213        4.8284048229       -1.9912093856
 Ar         1.3790197518        2.6938869404       -5.0806284421
 Ar        -0.0754472987        5.8227649930        0.6559263117
 Ar        -1.1934036992        3.8893390071       -2.3126918929
 Ar         3.6922286341        1.3692876115       -2.3435999772
 Ar        -3.1280298651        0.6518990104        5.2636808385
 Ar        -0.5863598455       -3.3950171976       -3.5407999588
 Ar        -6.0525167466       -0.2450191699       -0.5098478163
 Ar         1.8035950263       -1.6658526059        5.7392941911
 Ar         4.3727426897       -4.3226228855        0.2326134286
 Ar        -3.9706328315       -1.5644538278        2.2853191108
 Ar        -4.5339265653       -3.7328816024       -0.8636820589
 Ar         0.6342690143       -5.3421927916       -0.5415644453
 Ar         1.2906540367       -3.3065091558        2.4387689153
 Ar        -1.6571297899       -2.8692813495        5.0033938467
 Ar         0.9982507307        2.1381121813        0.2660372722
 Ar         2.9879891812        0.5563458796        2.9724506842
 Ar        -0.1311532760        0.3581987173       -2.7437803960
 Ar         2.2306788674       -1.5393361733       -0.7046155979
 Ar        -2.6030973092        1.2402639173       -0.0655912426
 Ar        -0.5449183352       -0.1707238629        2.7246550595
 Ar        -1.2995686385       -2.1388626824       -0.2239438396
      38
 i =      28, E =       -0.0603601165
 Ar         4.7859478785       -2.6400754035        3.5005762963
 Ar        -5.1984238135        2.0328479675        2.4213796436
 Ar        -3.4781552390       -0.8967454203       -3.1883230298
 Ar         2.8130356878       -4.3869721943       -3.2540317889
 Ar         0.4797668198        1.8080663837        5.7046423395
 Ar        -2.2250826590       -4.9812206553        1.9478645628
 Ar        -4.8634280720        2.6590444400       -2.6100024650
 Ar         2.5773191579       -1.0567358049       -4.8481043266
 Ar        -1.6350851380        3.2978659334        2.9353721906
 Ar         4.5848061551        3.2782155219        0.7670119016
 Ar        -0.8430329660       -1.0441616571       -6.2244048113
 Ar        -2.3781585555        2.1352914926       -5.3240031294
 Ar        -3.7585111220        4.8192046811        0.2638682234
 Ar         2.0067392957        4.2275193034        3.2997574455
 Ar         5.5105455309       -1.9586120336       -2.6972270646
 Ar         5.6240114917       -0.3755888864        0.5920186288
 Ar         2.4210430984        4.8591797543       -1.9791398741
 Ar         1.4026318294        2.7242474195       -5.0568768881
 Ar        -0.0922392587        5.8339199112        0.6547198119
 Ar        -1.1791720577        3.8773194015       -2.3181493690
 Ar         3.7003180428        1.3962946739       -2.3206114079
 Ar        -3.1038601751        0.6367813536        5.2523994823
 Ar        -0.7610994414       -3.5239850031       -3.5306152737
 Ar        -6.0402473419       -0.2367257980       -0.5173526807
 Ar         1.8132094510       -1.6695802791        5.7001175687
 Ar         4.3147129229       -4.3641203395        0.1996113412
 Ar        -3.9476061758       -1.5643322576        2.2709609803
 Ar        -4.5336706626       -3.7289013631       -0.8684361307
 Ar         0.5809080632       -5.4145747569       -0.5368535275
 Ar         1.2609981173       -3.3693758964        2.4361514511
 Ar        -1.6505851782       -2.8828019631        4.9915733976
 Ar         1.0066796729        2.1649998981        0.2755287607
 Ar         3.0152389018        0.6045340795        2.9814953392
 Ar        -0.0932350823        0.3362753896       -2.7351801748
 Ar         2.2514018193       -1.4737316472       -0.5994194162
 Ar        -2.5818622206        1.2246726091       -0.0699582359
 Ar        -0.5074893057       -0.1860878007        2.7125587877
 Ar        -1.2783480712       -2.1619560542       -0.2289231587
      38
 i =      28, E =       -0.0603466196
 Ar         4.7624744900       -2.6290608134        3.4244885707
 Ar        -5.1856698262        2.0219437780        2.4206395646
 Ar        -3.4567556626       -0.8973228363       -3.1782739155
 Ar         2.6783397270       -4.2534013180       -3.2286920944
 Ar         0.4922968458        1.8073433420        5.6980559310
 Ar        -2.2534171721       -4.9953243178        1.9420715936
 Ar        -4.8312568299        2.6453556386       -2.6364857977
 Ar         2.6327984101       -0.9705653914       -4.9015752525
 Ar        -1.6270353580        3.2852787391        2.9295262428
 Ar         4.5865299638        3.3279338929        0.7774788407
 Ar        -0.8218418026       -1.1311349831       -6.1678113174
 Ar        -2.3252455612        2.0886733417       -5.3314665750
 Ar        -3.7573167128        4.7978253388        0.2527440267
 Ar         1.9989011300        4.2612858699        3.3096232015
 Ar         5.4759373938       -1.9545229570       -2.6628054539
 Ar         5.6658070036       -0.3069074790        0.5940830603
 Ar         2.4237182808        4.8876358814       -1.9678778989
 Ar         1.4250467177        2.7544084114       -5.0360290981
 Ar        -0.1078499675        5.8442945485        0.6536627112
 Ar        -1.1662415250        3.8669406722       -2.3232170230
 Ar         3.7070946821        1.4201732613       -2.2988840683
 Ar        -3.0814315151        0.6227302456        5.2418916377
 Ar        -0.9355408753       -3.6617631442       -3.5181489402
 Ar        -6.0286992665       -0.2289085523       -0.5244576984
 Ar         1.8223858382       -1.6732990196        5.6630801844
 Ar         4.2567265877       -4.4040807742        0.1663756375
 Ar        -3.9250252905       -1.5645954587        2.2565918093
 Ar        -4.5330343012       -3.7252027596       -0.8731873019
 Ar         0.5329542873       -5.4849084726       -0.5353010627
 Ar         1.2337954269       -3.4279675233        2.4320605151
 Ar        -1.6445537727       -2.8953256074        4.9807424566
 Ar         1.0145365923        2.1911847597        0.2855464019
 Ar         3.0409838637        0.6498809167        2.9910261111
 Ar        -0.0533343273        0.3204634561       -2.7250716382
 Ar         2.2724510300       -1.4128329692       -0.4967679744
 Ar        -2.5614497012        1.2098564142       -0.0739864920
 Ar        -0.4723755316       -0.2010389776        2.7000141417
 Ar        -1.2546818716       -2.1850501532       -0.2396676361
      38
 i =      28, E =       -0.0605649993
 Ar         4.7192595583       -2.6075760202        3.2884619969
 Ar        -5.1637972134        2.0029384994        2.4196192407
 Ar        -3.4131883264       -0.9025653648       -3.1607695674
 Ar         2.4199350317       -3.9956167547       -3.1689182553
 Ar         0.5136297232        1.8058126500        5.6866442028
 Ar        -2.2995950964       -5.0186935789        1.9296731756
 Ar        -4.7758438427        2.6215698670       -2.6825348520
 Ar         2.7249787721       -0.8299977028       -4.9910450001
 Ar        -1.6133914269        3.2643525722        2.9200345332
 Ar         4.5892992582        3.4128308488        0.7953944916
 Ar        -0.7741334007       -1.2895093002       -6.0527397122
 Ar        -2.2322840011        2.0052254875       -5.3445710522
 Ar        -3.7552681870        4.7606102635        0.2332367454
 Ar         1.9848951359        4.3189721441        3.3267543752
 Ar         5.4059504820       -1.9508640845       -2.6035658481
 Ar         5.7356462836       -0.1894957068        0.5947060312
 Ar         2.4280078231        4.9364059331       -1.9482764474
 Ar         1.4640338221        2.8091224490       -5.0021674135
 Ar        -0.1348551775        5.8621588586        0.6519310053
 Ar        -1.1441817442        3.8499540716       -2.3319017779
 Ar         3.7164822861        1.4572018221       -2.2617270984
 Ar        -3.0429896251        0.5984979359        5.2239148481
 Ar        -1.2262318212       -3.9001478156       -3.4896052612
 Ar        -6.0079171858       -0.2151804972       -0.5374403481
 Ar         1.8389772612       -1.6804427251        5.5983085292
 Ar         4.1493657177       -4.4701840385        0.1016499000
 Ar        -3.8837585618       -1.5660215990        2.2298896324
 Ar        -4.5339493554       -3.7191833299       -0.8802726609
 Ar         0.4561354676       -5.6050322595       -0.5420786136
 Ar         1.1891911789       -3.5260498692        2.4206355182
 Ar        -1.6340778323       -2.9169674874        4.9622651897
 Ar         1.0283526649        2.2376190588        0.3043986673
 Ar         3.0861053063        0.7284241937        3.0110054434
 Ar         0.0223053494        0.3015349884       -2.7040240724
 Ar         2.3082016776       -1.3169877396       -0.3214744461
 Ar        -2.5250460382        1.1840769151       -0.0809443815
 Ar        -0.4123535476       -0.2275109257        2.6760258291
 Ar        -1.2078690161       -2.2292867592       -0.2704971468
      38
 i =      28, E =       -0.0610675649
 Ar         4.6732330929       -2.5831275668        3.1478606594
 Ar        -5.1419931760        1.9835694945        2.4189028243
 Ar        -3.3633865027       -0.9173868188       -3.1435938503
 Ar         2.1342087340       -3.7125905996       -3.0875250383
 Ar         0.5346529603        1.8041061184        5.6755191533
 Ar        -2.3420283529       -5.0421032170        1.9145396552
 Ar        -4.7201785763        2.5966080879       -2.7293224026
 Ar         2.8045971598       -0.7115007798       -5.0667472183
 Ar        -1.6002623082        3.2448556409        2.9113059115
 Ar         4.5920136667        3.4963341123        0.8134050000
 Ar        -0.7133695449       -1.4528586477       -5.9235060077
 Ar        -2.1366842305        1.9174306216       -5.3566297738
 Ar        -3.7531835741        4.7228515632        0.2131404832
 Ar         1.9702205028        4.3758638362        3.3438536314
 Ar         5.3205706589       -1.9509086187       -2.5461123994
 Ar         5.8005847308       -0.0774879297        0.5922593833
 Ar         2.4318433127        4.9851204017       -1.9283539744
 Ar         1.5030960906        2.8641172923       -4.9699438622
 Ar        -0.1620161399        5.8798311763        0.6502292060
 Ar        -1.1215442033        3.8324058508       -2.3402612284
 Ar         3.7243369762        1.4906058211       -2.2255646608
 Ar        -3.0051918303        0.5743429888        5.2065039555
 Ar        -1.4835408134       -4.1146693967       -3.4558124274
 Ar        -5.9857865715       -0.2009934016       -0.5514969381
 Ar         1.8569338280       -1.6885026942        5.5333065642
 Ar         4.0336548847       -4.5280733074        0.0255745512
 Ar        -3.8405300472       -1.5686905765        2.2018019869
 Ar        -4.5414370186       -3.7131873238       -0.8826050045
 Ar         0.3874591678       -5.7149982584       -0.5630814145
 Ar         1.1481918508       -3.6174705382        2.4043662385
 Ar        -1.6232913746       -2.9388887312        4.9439341902
 Ar         1.0429946412        2.2830920573        0.3238979889
 Ar         3.1319881970        0.8068468401        3.0360662541
 Ar         0.1016002595        0.2852163659       -2.6795474989
 Ar         2.3420584890       -1.2373582519       -0.1591901662
 Ar        -2.4872020216        1.1583099028       -0.0884775511
 Ar        -0.3554563845       -0.2528266907        2.6519029593
 Ar        -1.1571351332       -2.2778898233       -0.3106037797
      38
 i =      28, E =       -0.0617412164
 Ar         4.6260623696       -2.5561726751        3.0006440083
 Ar        -5.1189112924        1.9626563273        2.4185870685
 Ar        -3.3082597454       -0.9432271432       -3.1260247520
 Ar         1.8307764490       -3.4231448219       -2.9914329397
 Ar         0.5567932672        1.8023871046        5.6644049706
 Ar        -2.3843335446       -5.0678043403        1.8969635485
 Ar        -4.6605683530        2.5682822491       -2.7799660510
 Ar         2.8706375894       -0.6133383326       -5.1257924644
 Ar        -1.5869958903        3.2262380379        2.9033593482
 Ar         4.5950356346        3.5839772030        0.8330207503
 Ar        -0.6422846697       -1.6232603830       -5.7825365449
 Ar        -2.0331151088        1.8217051033       -5.3682738483
 Ar        -3.7510298741        4.6821494954        0.1911445650
 Ar         1.9541929186        4.4358487611        3.3619575641
 Ar         5.2158929166       -1.9500793335       -2.4877706885
 Ar         5.8629313987        0.0345642358        0.5883787290
 Ar         2.4352082985        5.0373372778       -1.9067068837
 Ar         1.5448602341        2.9211920784       -4.9374314270
 Ar        -0.1910820501        5.8982917954        0.6485436794
 Ar        -1.0971537992        3.8146170455       -2.3484730065
 Ar         3.7331894582        1.5260867182       -2.1885115428
 Ar        -2.9660403598        0.5488965571        5.1891631661
 Ar        -1.7111369129       -4.3105487406       -3.4203337862
 Ar        -5.9613029436       -0.1849683161       -0.5673637819
 Ar         1.8780324029       -1.6979290164        5.4647842732
 Ar         3.9040023067       -4.5788488403       -0.0632861585
 Ar        -3.7956721682       -1.5726198254        2.1731261803
 Ar        -4.5599394478       -3.7053893468       -0.8768851344
 Ar         0.3195484770       -5.8149223046       -0.5994553264
 Ar         1.1091417992       -3.7054731078        2.3835233226
 Ar        -1.6114128960       -2.9627175768        4.9246803229
 Ar         1.0600101192        2.3282754257        0.3448627115
 Ar         3.1816836518        0.8889228652        3.0672860398
 Ar         0.1809897307        0.2733883469       -2.6510377665
 Ar         2.3753749118       -1.1709967247       -0.0132819598
 Ar        -2.4461613711        1.1324215433       -0.0968627783
 Ar        -0.3020746002       -0.2760609774        2.6302813576
 Ar        -1.1068675063       -2.3297413643       -0.3532893653
      38
 i =      28, 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