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Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="291.03 219.0 232.09" energy=-17656.671736882017 pbc="F F F"
C       -0.78302276       1.02533480      -3.07427947      -0.24971324       3.45123737       0.82804529
C       -0.40266256       1.62424322      -1.78319010      -3.22635185      -2.18241605       1.34667399
C       -0.04188863       1.63927993      -4.12949914       0.71651481      -1.38099971       0.14498530
H       -1.89824592       0.52615761      -3.09940281       3.46355151       0.90518032      -0.19065683
C        0.47525176       2.63952090      -1.48556778       1.23483869      -1.28003220      -3.21555777
O       -1.16348164       1.18113660      -0.70357663       1.84329475      -1.52365915       0.77925071
N        0.78944947       3.21790465      -0.29049818       0.00279068       0.23574583       1.28437344
N        1.26647934       2.91705697      -2.53859319       1.88198557       1.83378068       0.81660908
H        1.77625000       3.49464634      -0.15816632      -1.32855321       0.06925868      -0.16468360
H        0.05636964       3.47891577       0.38516473       0.92508695      -0.33345148      -0.68445461
C        1.15373156       2.47556446      -3.74439860      -2.13954226      -0.29694430      -3.34077107
H        1.85942187       2.99270348      -4.58966788      -1.72435271      -1.70681382       2.11828158
H       -0.29856043       1.29365818      -5.17891605       0.71930715       0.88030400       1.11735278
C       -0.33086644       0.40877219       0.40695163      -5.71318760       0.61037331      -1.51872329
C       -1.35439329      -0.73489683       0.79183131       0.84945449       1.92149112      -2.72435954
H       -0.49982414       1.16432826       1.15961214       1.19927430      -0.13995220       0.79164208
H        0.65889115       0.13516879       0.14853633       1.04072465      -0.06600084      -0.54958754
C       -2.29904438      -1.35655639      -0.08046959      -0.01281244       0.65038774       2.06528175
C       -1.59468024      -0.83087215       2.09431560      -1.58137205      -3.27701486       5.05386065
C       -3.42632960      -2.02465383       0.46558024       1.45212416       0.59784424      -5.00882378
H       -2.31894424      -1.09871951      -1.13013515       0.25313907      -0.11327922      -0.14448284
C       -3.54478598      -2.40950268       1.77422133      -1.62015058      -0.58356548       3.43213494
H       -3.96782552      -2.17778053      -0.50124046      -1.17199392      -0.94077541       1.83643951
C       -2.57192588      -1.84101699       2.60510679       1.44615593       2.13163367      -2.23989016
H       -4.48013659      -2.99306503       2.31861542       2.65369154       1.34484556      -1.97289787
H       -2.40729288      -2.06262738       3.61842282      -0.58377021      -0.38156071       1.54252422
H       -1.03481661      -0.32463375       2.93941170      -0.33013419      -0.42561710      -1.40256642
27
Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="282.61 215.58 226.44" energy=-17657.799217574957 pbc="F F F"
C       -0.91380974       1.47196906      -3.05614578      -0.51520010      -1.01030469       2.58913096
C       -0.44591490       1.70410528      -1.72417409      -1.70579283       1.97889458      -1.23305066
C       -0.04117272       1.73959309      -4.12620819      -2.81874766      -1.44561824      -1.64588634
H       -1.93547406       0.95629950      -2.99351995       1.59208832       0.67433313      -0.98755301
C        0.55070312       2.78007964      -1.62329442      -1.34934513      -2.70700825       0.59794147
O       -1.33289836       1.29042098      -0.68711526       1.01515501      -0.14341029      -1.70524819
N        0.74948060       3.44556375      -0.39163725      -4.47727504      -1.99871309       0.22741667
N        1.35579559       2.96706364      -2.66197767       0.13223760       0.22614896       2.20048268
H        1.27872818       4.21031644      -0.63915578       1.51292130       2.72084268       0.03413212
H       -0.25704226       3.69808542       0.02295658       3.18451126      -0.46031080      -1.13193044
C        1.13227011       2.28891939      -3.77748666       0.25809637       1.12315965       1.05321193
H        2.01137412       2.16575995      -4.28340017       2.05406254       0.16828651      -2.50387521
H       -0.29437817       1.51213999      -5.21174280       0.42823883      -0.02248712       1.62967456
C       -0.65670681       0.47795573       0.28907720       2.10416540      -1.73768530      -2.28974858
C       -1.53758896      -0.63078045       0.85296618      -0.17410186       1.23795930       4.61338940
H       -0.19320966       1.29050003       0.80778298       0.50334986      -0.48534607       2.20688331
H        0.26330634      -0.15023141      -0.21379825      -2.00059266       1.67604073       0.78811695
C       -2.28286227      -1.43181276       0.03411296       0.34504647      -0.04948076      -0.59347070
C       -1.64054175      -0.92739611       2.26984398      -1.71138025      -2.01570364      -1.30215797
C       -3.04399225      -2.47473824       0.42563897      -0.27539410       0.46899416       2.32447599
H       -2.13748075      -1.34767608      -0.97992940       0.34094337       0.61091786      -2.67192096
C       -3.21898103      -2.68434210       1.83467927       0.60554156      -0.12718316      -3.98353193
H       -3.41359852      -3.15011527      -0.33128418      -0.49170582      -0.18622559       0.12314136
C       -2.51449767      -2.01544758       2.77456773       2.27692795       1.72515259      -0.68629419
H       -3.68999055      -3.59428953       1.85821253      -1.64178127      -2.28914379       1.91431643
H       -2.45587315      -2.48314741       3.77573879      -0.00058605       1.04887985      -0.29388271
H       -1.00900421      -0.49325160       2.99141972       0.80861693       1.01901080       0.72623710
27
Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="263.79 224.4 249.74" energy=-17656.59386410064 pbc="F F F"
C       -0.92424231       1.24335614      -2.87817013      -1.47621797      -2.54373973       2.11510806
C       -0.53102731       1.67792576      -1.63724636      -1.58894513       2.60544942       0.89553397
C       -0.01050420       1.34650096      -3.84983615      -0.02433337       0.30123234      -2.07202570
H       -1.90127512       0.63473508      -2.86660643       1.76424393       0.74376038      -0.45601224
C        0.29364305       2.76094201      -1.58080759       3.38336713       2.77973083      -1.13209949
O       -1.28414246       1.41478764      -0.57915120      -1.26262520      -2.49134728       1.85452337
N        0.53706285       3.84530603      -0.64656416       1.54516871       0.18034715      -0.12852629
N        1.12103011       2.97854503      -2.62446891       0.40183732       1.00717491       0.49741202
H        1.34329254       4.40779888      -1.09260530      -0.75312023      -2.13038022       0.96224873
H       -0.08830341       4.60282050      -0.81467448      -2.07051207       0.08413786       0.37188890
C        1.04034811       2.29390858      -3.70985491      -3.57644614      -2.90087554       1.48374430
H        1.63863692       2.56112600      -4.45991135       2.81532409       0.69972273      -3.24494975
H       -0.35226023       0.70277605      -4.63357188       0.96872095       0.28003661      -1.70763581
C       -0.63038268       0.41500571       0.26046956      -0.36957860       2.03053708       2.14074632
C       -1.42441127      -0.71338795       0.81592974      -0.69504409      -0.42854507      -4.90821691
H       -0.30590103       1.06691671       1.10837226       0.52668042      -0.89041989      -0.45622770
H        0.15562993      -0.13061861      -0.18587940       1.64588475       0.40520093      -1.31273609
C       -1.90150805      -1.69755548      -0.14955990      -1.46576568       0.40601744       5.35572609
C       -1.65845162      -0.74150148       2.11582589      -3.02224286       2.24319346       6.41619263
C       -2.80804529      -2.68840012       0.43304637       4.30455397       3.78604362      -0.38675840
H       -1.48498892      -1.46501650      -1.08488777      -0.23502906      -0.67760101      -1.92618543
C       -2.97939751      -2.71780765       1.81494157      -0.68172282       1.86678684      -0.49390281
H       -3.10640114      -3.51790712      -0.08333157      -1.01113682      -2.04237427      -1.77700742
C       -2.61483045      -1.60764172       2.67047335       0.57150546      -4.55738968       0.36031205
H       -3.54955177      -3.61650665       1.95690125      -0.50332850      -0.11584475       1.84499823
H       -2.79542847      -1.80198802       3.79945945       0.28650435       1.05060957      -1.99394771
H       -1.47823606       0.14184535       2.89910217       0.52225745      -1.69146375      -2.30220292
27
Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="266.61 230.13 270.18" energy=-17657.70654280014 pbc="F F F"
C       -1.05016292       1.19906008      -2.83001409       1.78975306       0.47042881      -0.15849476
C       -0.75192781       1.88433855      -1.67251227      -0.49504210       1.12791036      -0.53218545
C       -0.04663365       1.31527632      -3.87329751      -1.11019739      -1.23822634      -1.01564819
H       -1.91591737       0.53430755      -2.81718328       0.20515892       0.04816345      -0.46035384
C        0.34484697       2.82017735      -1.73017755      -0.28892037       0.54016887       3.82758571
O       -1.46992602       1.75326486      -0.46805121       1.12793247      -2.40653897      -0.37793123
N        0.62528284       3.51150867      -0.53395514      -3.31465424      -2.80456782      -0.11875468
N        1.19437382       2.95552033      -2.68390601       0.86607521       0.38008142      -0.19787449
H        1.17108806       4.34519994      -0.55264920      -0.10516872       0.54854274       0.06104804
H       -0.25102381       3.30250037       0.03271195       1.96005009       1.66262369      -0.05275312
C        1.06235286       2.12943791      -3.70052077       0.06360172       0.05417694      -1.32134577
H        1.95078677       2.27240239      -4.33567186      -0.86550959      -0.84170904      -0.70149501
H       -0.18139438       0.74058315      -4.83399159       0.23737089       0.56785285       1.17796750
C       -0.74339113       0.57754239       0.22462333       2.15720297      -1.07099123      -1.99318811
C       -1.30710526      -0.68063596       0.84343612      -2.90743892       0.15279441      -0.95055421
H       -0.31513185       1.04072888       1.08527564       1.33965817       0.86067833       0.17023533
H        0.00472664       0.14530539      -0.64246836      -1.33057862       1.59524631       2.59331664
C       -1.76002181      -1.68598279      -0.03571293      -1.78130093      -2.09394698       4.42591658
C       -1.67515194      -0.69732229       2.21472707       1.06204108      -1.33969919      -2.27434744
C       -2.62484235      -2.83022780       0.33941252       1.73964100       5.16782922       1.47589922
H       -1.44293314      -1.53383952      -0.96812447       1.03107995       0.17460104      -4.29321950
C       -3.04725781      -2.65408953       1.70034395       1.37812025      -0.49541303      -3.50217119
H       -3.08794627      -3.36884536      -0.47914119      -0.05724389      -0.58532962       0.45235905
C       -2.46916782      -1.74083816       2.58411165      -3.52137239      -1.11020827       3.39477255
H       -3.91079977      -3.18649595       1.92993869      -1.29003432      -1.25207474       1.27728312
H       -3.04895694      -1.85008166       3.63686369       2.08669941       0.74106428      -2.13735160
H       -1.15097264      -0.04894356       2.85375515       0.02307629       1.14654250       1.23128483