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pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 1.23820659 -1.07888271 -1.66180715 6 44 -0.00036422 -0.00007948 0.00396121 H 1.17262223 -2.10054314 -1.29259332 1 44 -0.00071822 -0.00091094 0.00121621 H 2.05047209 -1.00508857 -2.38200324 1 44 -0.00009833 0.00040168 -0.00220991 H 1.42867717 -0.40398475 -0.82985649 1 44 -0.00200147 0.00394154 0.00679468 H 0.30110415 -0.80616766 -2.14282482 1 44 -0.00349177 0.00133892 -0.00283095 C -1.23820659 1.07888271 1.66180715 6 170 -0.00001285 -0.00211773 -0.00116725 H -0.29824623 1.60585560 1.81234075 1 170 0.00279075 0.00215885 0.00031254 H -1.25335850 0.64164350 0.66555067 1 170 0.00384777 -0.00533011 -0.00734865 H -2.06609210 1.77752775 1.76387928 1 170 -0.00034295 0.00203214 0.00091267 H -1.33515417 0.29051384 2.40540863 1 170 0.00039129 -0.00143488 0.00035946 10 energy=-0.00016837 ediff_cc=-0.00002490 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Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -0.09149553 -2.17056059 0.26556221 6 75 0.00197700 -0.00494950 0.00526747 H 0.89898863 -2.51664140 0.55433068 1 75 0.00292133 -0.00062522 0.00067274 H -0.79215829 -2.35889636 1.07645166 1 75 -0.00186677 0.00080519 0.00200408 H -0.41638296 -2.70355557 -0.62575277 1 75 -0.00044581 0.00233806 -0.00258245 H -0.05616622 -1.10312270 0.05721928 1 75 -0.00728564 -0.02372295 -0.00968146 C 0.09149553 2.17056059 -0.26556221 6 83 -0.00164978 0.00674874 -0.00362744 H 0.00543629 2.07423398 -1.34600224 1 83 -0.00005945 -0.00300041 -0.00336402 H 0.22944303 1.18589146 0.17655445 1 83 0.00627458 0.02585111 0.00826456 H -0.81506179 2.62270861 0.13164251 1 83 -0.00222582 -0.00206810 0.00188271 H 0.94613825 2.79940832 -0.02439092 1 83 0.00236041 -0.00137696 0.00116382 10 energy=-0.00032512 ediff_cc=-0.00000803 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 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nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -0.02566751 -1.72559640 0.94457590 6 17 0.00031169 -0.00821240 0.00186724 H -0.02630232 -2.73188259 1.35852697 1 17 -0.00152029 -0.00516547 0.00222597 H -1.01076042 -1.28096709 1.07054767 1 17 -0.00403654 0.00565738 0.00123661 H 0.21978388 -1.76927820 -0.11459703 1 17 0.00517040 0.00096051 -0.00306000 H 0.71458994 -1.12028131 1.46375517 1 17 0.00087941 0.00934546 -0.00502404 C 0.02566751 1.72559640 -0.94457590 6 73 -0.00830824 -0.00227555 -0.00883292 H 1.09335475 1.54348269 -1.04857694 1 73 0.00426671 -0.00501545 0.00128370 H -0.51017495 0.77991251 -0.99488909 1 73 0.00276187 -0.00121635 0.00681148 H -0.31125617 2.37659921 -1.74871380 1 73 0.00193869 0.00796273 -0.00223726 H -0.16928427 2.20236758 0.01387625 1 73 -0.00146372 -0.00204083 0.00572922 10 energy=-0.00013258 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0.00033567 10 energy=-0.01275145 ediff_cc=-0.00118200 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 1.53568218 1.42457590 0.51137346 6 42 0.00087717 -0.00465558 -0.00165324 H 1.70208777 1.08561472 -0.50908822 1 42 -0.00348408 -0.00418514 -0.00260473 H 1.50553682 0.56552317 1.17854108 1 42 -0.00406004 -0.00467573 -0.00024441 H 0.58983913 1.95967056 0.56612001 1 42 -0.00463542 0.00211970 0.00050692 H 2.34523521 2.08744547 0.80994582 1 42 0.00092781 0.00360116 0.00118893 C -1.53568218 -1.42457590 -0.51137346 6 93 -0.00107701 0.00258505 0.00097947 H -2.52474617 -1.84434030 -0.33963226 1 93 -0.00261831 -0.00299409 -0.00075732 H -0.80508189 -1.95857762 0.09280086 1 93 0.00431426 0.00174625 0.00222996 H -1.53528475 -0.37219657 -0.23485870 1 93 0.00836943 0.00610581 0.00259293 H -1.27754885 -1.52316427 -1.56378139 1 93 0.00138619 0.00035254 -0.00223853 10 energy=-0.00900398 ediff_cc=-0.00179783 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -0.72027000 1.28474860 1.68530456 6 158 0.00126921 0.00409169 0.00345673 H -0.64032401 1.25635781 2.77001420 1 158 -0.00021277 -0.00048320 0.00230419 H -1.66254988 1.74986641 1.40312787 1 158 -0.00151256 -0.00179996 -0.00187167 H -0.68441868 0.27012348 1.29269606 1 158 -0.00295143 -0.00010637 -0.00106507 H 0.10609063 1.86195651 1.27572156 1 158 0.00256449 -0.00281170 -0.00397579 C 0.72027000 -1.28474860 -1.68530456 6 176 -0.00000193 -0.00241122 -0.00393013 H 0.39348648 -1.22021631 -0.64951855 1 176 0.00319611 0.00196811 0.00101557 H 1.31542623 -2.18463990 -1.82222245 1 176 0.00077206 -0.00216997 -0.00013846 H 1.32140145 -0.41122140 -1.93084950 1 176 -0.00081877 0.00321166 0.00415170 H 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Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -0.79376036 2.76435929 0.33599932 6 142 0.00188796 -0.00010514 -0.00022503 H -0.40114669 3.31756437 -0.51468008 1 142 0.00007860 -0.00001125 -0.00048154 H 0.03100208 2.33744739 0.90293645 1 142 0.00084394 -0.00112915 0.00043889 H -1.44186450 1.96556561 -0.01869638 1 142 -0.00152472 -0.00137224 -0.00040737 H -1.36305614 3.43676457 0.97443731 1 142 -0.00068186 -0.00027395 0.00017171 C 0.79376036 -2.76435929 -0.33599932 6 170 -0.00007666 -0.00054855 0.00048676 H 1.77280725 -2.41466093 -0.01498329 1 170 0.00027922 0.00066064 -0.00001229 H 0.14927412 -1.90963101 -0.53088917 1 170 -0.00073434 0.00332345 0.00006173 H 0.35380455 -3.37937805 0.44636867 1 170 -0.00021604 -0.00031345 0.00041333 H 0.89908413 -3.35379095 -1.24449351 1 170 0.00014389 -0.00023034 -0.00044616 10 energy=-0.00024984 ediff_cc=-0.00000394 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Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -1.47380781 -0.01800868 -1.69909697 6 77 0.00226903 0.00491336 0.00263049 H -1.81722167 -0.10351389 -2.72801813 1 77 -0.00109664 -0.00256960 -0.00136233 H -0.52698252 0.51764149 -1.67606985 1 77 0.00530211 0.00144332 0.00422354 H -1.33840642 -1.01218385 -1.27812557 1 77 0.00061522 -0.00618940 0.00091149 H -2.21262064 0.52599752 -1.11417435 1 77 -0.00014308 0.00100328 0.00245007 C 1.47380781 0.01800868 1.69909697 6 133 -0.00153575 -0.00262024 0.00042786 H 1.97579426 0.73480216 1.05246453 1 133 0.00070026 0.00185713 -0.00282365 H 2.20263182 -0.68711517 2.09353556 1 133 0.00282619 -0.00012785 0.00128827 H 0.72058803 -0.52047486 1.12774091 1 133 -0.00793773 0.00113878 -0.00843581 H 0.99626517 0.54489463 2.52276696 1 133 -0.00099961 0.00115124 0.00069009 10 energy=-0.00600983 ediff_cc=-0.00040375 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 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Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 3.03773819 0.24069139 -1.21493204 6 63 -0.00051220 -0.00031635 0.00052925 H 2.20708389 0.94157120 -1.26826712 1 63 -0.00083298 0.00034228 -0.00014514 H 2.68115183 -0.76229574 -1.44067304 1 63 -0.00031734 -0.00030581 -0.00019863 H 3.46287754 0.25762375 -0.21338845 1 63 0.00044888 0.00006553 0.00037153 H 3.79991172 0.52583744 -1.93735140 1 63 0.00016484 0.00010291 -0.00005336 C -3.03773819 -0.24069139 1.21493204 6 121 0.00020625 0.00000696 -0.00006033 H -1.96171857 -0.26984866 1.37433529 1 121 0.00123702 -0.00010691 -0.00025893 H -3.54395164 -0.14502066 2.17342231 1 121 -0.00021847 0.00009163 0.00022229 H -3.35705020 -1.15900226 0.72617569 1 121 0.00000389 -0.00015004 -0.00016803 H -3.28828049 0.61108677 0.58579489 1 121 -0.00017989 0.00026982 -0.00023862 10 energy=-0.00051028 ediff_cc=-0.00002897 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 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pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 1.71067072 2.71478842 -1.18644702 6 33 0.00002785 -0.00012758 -0.00012191 H 0.95674284 2.63132390 -1.96661736 1 33 -0.00021026 -0.00013461 -0.00009794 H 1.22315548 2.76683465 -0.21500359 1 33 -0.00014041 -0.00029014 0.00034468 H 2.29915814 3.61612905 -1.34565865 1 33 0.00013518 0.00035659 -0.00004789 H 2.36361930 1.84493755 -1.21846085 1 33 -0.00017232 -0.00033843 0.00016147 C -1.71067072 -2.71478842 1.18644702 6 123 0.00000600 -0.00006282 -0.00004034 H -1.92245264 -1.67348274 1.42067201 1 123 0.00018997 0.00048581 -0.00024824 H -1.65619482 -2.83946117 0.10737376 1 123 0.00014354 0.00030280 -0.00017528 H -2.50360831 -3.34465497 1.58465951 1 123 -0.00022381 -0.00024180 0.00018149 H -0.76087970 -3.00122132 1.63353776 1 123 0.00024424 0.00005021 0.00004389 10 energy=0.00066979 ediff_cc=-0.00612424 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 1.62079744 -0.43262193 -0.34796674 6 67 0.04564116 0.00229483 -0.03272793 H 1.27821275 0.57226670 -0.10989491 1 67 0.00057527 -0.02080457 -0.01089082 H 0.79669915 -1.00731111 -0.76561275 1 67 0.03629925 0.01516085 0.00492964 H 1.97894332 -0.91776280 0.55768475 1 67 0.00482578 -0.00714022 0.00883328 H 2.42928682 -0.37768051 -1.07399632 1 67 0.02107286 -0.00905199 0.00274268 C -1.62079744 0.43262193 0.34796674 6 92 -0.08164126 -0.00755147 0.01850822 H -1.45003017 -0.44484174 -0.27228496 1 92 -0.02163875 0.02580814 0.02057117 H -1.02233631 0.35863479 1.25361823 1 92 0.00495983 -0.01099360 -0.00620424 H -2.67447092 0.48978297 0.61319904 1 92 -0.01421530 0.01233461 0.00362753 H -1.33637625 1.32688785 -0.20264149 1 92 0.00412116 -0.00005656 -0.00938949 10 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Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -0.89466941 -1.21626773 2.15110806 6 113 0.00021438 0.00043400 0.00077273 H -1.06527442 -0.72564421 3.10723154 1 113 -0.00015699 0.00032799 0.00095069 H 0.11566064 -1.61952829 2.12553838 1 113 0.00111241 -0.00049460 -0.00079597 H -1.01760055 -0.49455732 1.34603772 1 113 0.00152659 0.00299565 -0.00533710 H -1.61141649 -2.02529429 2.02553095 1 113 -0.00013901 -0.00063000 -0.00034918 C 0.89466941 1.21626773 -2.15110806 6 185 0.00068302 -0.00146264 0.00115928 H 1.38135964 1.02163867 -1.19753687 1 185 0.00087641 -0.00155696 0.00347215 H 1.11156677 0.40370545 -2.84155973 1 185 -0.00059256 -0.00081321 0.00028641 H 1.26650684 2.15192494 -2.56382896 1 185 -0.00049461 0.00103387 0.00012426 H -0.18075560 1.28782529 -2.00153011 1 185 -0.00302962 0.00016589 -0.00028323 10 energy=-0.00046011 ediff_cc=-0.00001059 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 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pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 0.93228145 -0.96669010 -1.23575235 6 102 -0.00157052 -0.02475006 -0.01628877 H 1.22226296 -2.00871469 -1.35373097 1 102 0.01071301 -0.00654441 -0.01143691 H -0.13842328 -0.90679120 -1.05187775 1 102 0.02667291 -0.00127289 -0.01779583 H 1.17575974 -0.41754720 -2.14293423 1 102 0.00454154 -0.00031292 -0.00934738 H 1.46952640 -0.53373190 -0.39451560 1 102 -0.01240247 0.00639221 0.00588517 C -0.93228145 0.96669010 1.23575235 6 107 -0.03796229 -0.00686473 0.02331854 H -0.06743950 1.30617456 1.80197601 1 107 0.00853430 0.00045562 0.00330386 H -0.94056208 1.45064963 0.26132265 1 107 0.00603646 -0.00764032 -0.00764205 H -1.84198476 1.22206539 1.77525877 1 107 -0.00149304 0.01430564 0.01169048 H -0.87917389 -0.11205543 1.10450113 1 107 -0.00306995 0.02623191 0.01831289 10 energy=-0.00190548 ediff_cc=-0.00009535 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 2.59785272 1.42525611 -0.80213542 6 117 0.00017945 0.00006281 -0.00033552 H 1.89874281 0.70193778 -0.38733378 1 117 -0.00208471 -0.00104503 0.00113959 H 2.05176943 2.30102806 -1.14685161 1 117 -0.00034442 0.00016170 -0.00013963 H 3.12976599 0.97692779 -1.63885955 1 117 0.00030213 -0.00000813 -0.00043492 H 3.31113265 1.72113083 -0.03554453 1 117 0.00014043 -0.00003248 0.00029740 C -2.59785272 -1.42525611 0.80213542 6 129 0.00073795 0.00101476 0.00097439 H -1.78873282 -1.82071410 0.19146253 1 129 0.00084842 -0.00079880 -0.00125698 H -2.64272603 -0.34397765 0.68877526 1 129 0.00004528 0.00094856 -0.00021204 H -2.41874419 -1.67332491 1.84636790 1 129 0.00003451 -0.00011142 0.00040739 H -3.54090365 -1.86260444 0.48179262 1 129 0.00014099 -0.00019203 -0.00043968 10 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nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 1.45541252 -2.39818425 3.69370565 6 39 0.00004975 0.00000884 0.00006124 H 2.37232340 -2.77331977 3.24370615 1 39 0.00001256 0.00000958 -0.00005818 H 1.68659924 -1.54963852 4.33432324 1 39 0.00002900 0.00005720 0.00005771 H 0.99403098 -3.18527948 4.28673691 1 39 -0.00004684 -0.00004000 0.00003092 H 0.76869646 -2.08462075 2.91008112 1 39 -0.00007102 0.00000728 -0.00016121 C -1.45541252 2.39818425 -3.69370565 6 109 0.00002063 -0.00002222 -0.00008525 H -1.49744422 2.15601255 -2.63373823 1 109 0.00002395 0.00001414 0.00017246 H -2.25210532 3.09796773 -3.93773746 1 109 -0.00005740 0.00002878 0.00001080 H -1.57937502 1.48911047 -4.27865294 1 109 -0.00000745 -0.00006228 -0.00006137 H -0.49272553 2.84967106 -3.92471879 1 109 0.00004682 -0.00000133 0.00003291 10 energy=-0.00091537 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Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -2.43724603 0.29279115 4.10119099 6 13 0.00000420 -0.00002163 -0.00001068 H -2.72720176 0.77501596 3.16989051 1 13 -0.00005091 0.00009146 -0.00007754 H -3.28514699 -0.25749687 4.50401030 1 13 -0.00004388 -0.00003477 0.00000797 H -2.12162308 1.04822750 4.81784961 1 13 0.00002733 0.00003233 -0.00000165 H -1.61509048 -0.39463748 3.91303878 1 13 0.00009905 -0.00007178 0.00001993 C 2.43724603 -0.29279115 -4.10119099 6 135 0.00001824 -0.00001193 -0.00000671 H 3.39092395 -0.07746830 -3.62356995 1 135 0.00004189 0.00002637 0.00003748 H 2.51477241 -1.22083645 -4.66390689 1 135 -0.00000249 -0.00005837 -0.00004279 H 2.17800063 0.52019833 -4.77637438 1 135 -0.00001013 0.00004971 -0.00003874 H 1.66531234 -0.39302287 -3.34093798 1 135 -0.00008329 -0.00000140 0.00011270 10 energy=-0.01149571 ediff_cc=-0.00150075 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 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nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -2.01488074 2.00755610 2.54913339 6 84 0.00002889 0.00002355 -0.00000513 H -1.61007807 2.67161820 3.31016848 1 84 0.00001246 0.00012986 0.00016216 H -1.83109449 0.97379850 2.83478998 1 84 0.00012112 -0.00015297 -0.00014691 H -1.53202260 2.21168245 1.59560161 1 84 0.00018020 -0.00022866 -0.00024628 H -3.08627955 2.17312525 2.45592523 1 84 -0.00016862 0.00004918 0.00002183 C 2.01488074 -2.00755610 -2.54913339 6 100 -0.00005780 0.00008477 0.00009099 H 2.65160588 -2.53698167 -3.25501087 1 100 0.00009885 -0.00004766 -0.00012539 H 1.59145092 -2.71635227 -1.84036049 1 100 -0.00011141 0.00000877 0.00012393 H 1.21133164 -1.50978700 -3.08816271 1 100 -0.00020815 0.00002593 -0.00006693 H 2.60503801 -1.26715171 -2.01297534 1 100 0.00010443 0.00010725 0.00019173 10 energy=-0.01073117 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Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 0.00000000 30.00000000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 0.29435915 -2.88993432 -1.60871016 6 102 -0.00034167 0.00077324 0.00066120 H 0.51658847 -3.06780012 -0.55856002 1 102 0.00022722 -0.00013122 0.00046146 H 0.82994833 -2.00568028 -1.94805182 1 102 0.00054810 0.00051831 -0.00025818 H -0.77560510 -2.73537927 -1.73189301 1 102 -0.00057839 -0.00017080 -0.00022484 H 0.60648062 -3.75078050 -2.19636008 1 102 -0.00000228 -0.00000867 -0.00009900 C -0.29435915 2.88993432 1.60871016 6 189 0.00002554 -0.00006944 -0.00008154 H -0.48021396 1.96776206 1.06197550 1 189 -0.00000019 -0.00129790 -0.00060457 H -1.22630423 3.44066996 1.71839219 1 189 -0.00020824 0.00021601 0.00004274 H 0.42370963 3.49743647 1.06168412 1 189 0.00021216 0.00024313 -0.00009991 H 0.10542052 2.65390338 2.59274028 1 189 0.00011778 -0.00007265 0.00020265 10 energy=-0.00830179 ediff_cc=-0.00467688 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Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 0.97464689 -2.20482350 -2.05616719 6 12 -0.00000573 -0.00006889 0.00002091 H 1.86024601 -2.44577859 -2.64063366 1 12 0.00031658 -0.00028173 -0.00025297 H 0.11376241 -2.12775755 -2.71719008 1 12 -0.00021647 0.00026062 -0.00003634 H 1.12489155 -1.25646995 -1.54426313 1 12 -0.00064233 0.00125770 0.00091881 H 0.79966078 -2.98920751 -1.32266231 1 12 -0.00000338 -0.00022408 0.00032221 C -0.97464689 2.20482350 2.05616719 6 26 -0.00056391 -0.00055508 -0.00068299 H 0.08666208 2.14762046 1.82314724 1 26 0.00103337 0.00001712 0.00005767 H -1.10939799 2.70423770 3.01344413 1 26 0.00032522 0.00018423 0.00023677 H -1.38887182 1.20007107 2.10977813 1 26 -0.00008100 -0.00067916 -0.00030911 H -1.48695303 2.76733797 1.27829925 1 26 -0.00016235 0.00008930 -0.00027496 10 energy=-0.01011324 ediff_cc=-0.00100764 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="30.00000000 0.00000000 0.00000000 0.00000000 30.00000000 0.00000000 0.00000000 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Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 0.04989124 -0.87289096 1.50362453 6 170 -0.04560411 -0.06373306 0.02919634 H 0.00836287 0.14270183 1.89197774 1 170 -0.00050849 0.00901323 -0.00311140 H 1.07894807 -1.12439013 1.25507208 1 170 0.00598924 0.00210708 -0.00975943 H -0.56703949 -0.94507931 0.61018107 1 170 0.02596503 -0.03174786 0.05094341 H -0.32072939 -1.56480997 2.25717573 1 170 0.01355717 -0.00486417 0.02262568 C -0.04989124 0.87289096 -1.50362453 6 182 -0.01608528 0.06895154 -0.01808901 H -0.63137985 0.98132221 -0.59032067 1 182 0.02783088 0.03158267 -0.05225327 H -0.53237531 0.14876520 -2.15698138 1 182 -0.00605612 -0.00968643 -0.01072869 H 0.95205203 0.52762245 -1.25683388 1 182 -0.00590490 -0.00264218 0.01783658 H 0.01213818 1.83378535 -2.01036220 1 182 0.00081660 0.00101916 -0.02666018 10 energy=0.00356331 ediff_cc=-0.00541321 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="22.88064100 0.00000000 0.00000000 0.00000000 22.88061700 0.00000000 0.00000000 0.00000000 22.88064600" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -1.80103822 0.04846115 -0.25170999 6 143 -0.02689355 0.00115356 0.04075478 H -1.41205359 -0.42548795 -1.15062193 1 143 0.01425891 -0.00146277 -0.00111200 H -2.63357734 -0.53572677 0.13508733 1 143 -0.02001470 0.00217123 -0.00741582 H -2.14290474 1.05342361 -0.49065257 1 143 -0.00891072 0.00613843 -0.00416754 H -1.01541768 0.10168146 0.49925570 1 143 -0.06509185 0.01924732 -0.02460833 C 1.80103822 -0.04846115 0.25170999 6 180 0.03691854 -0.03818761 -0.00438695 H 1.51061424 0.77334197 -0.39965624 1 180 -0.01686593 -0.00505993 -0.00487546 H 1.96712879 0.32822245 1.25889314 1 180 0.00642297 0.00502959 0.01236364 H 2.71747653 -0.50074230 -0.12190808 1 180 0.01856939 0.00599967 0.00815510 H 1.00932228 -0.79468959 0.26937385 1 180 0.06160692 0.00497053 -0.01470740 10 energy=-0.00985491 ediff_cc=-0.00398322 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="22.88064100 0.00000000 0.00000000 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pbc="T T T" Lattice="24.02759100 0.00000000 0.00000000 0.00000000 24.02756700 0.00000000 0.00000000 0.00000000 24.02759600" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 0.56163293 0.68076104 1.88514511 6 11 0.00200733 0.00373535 -0.00570915 H 0.45002477 0.60137396 0.80570536 1 11 -0.00465094 0.00911119 0.00472060 H 1.12608909 1.57922385 2.12631009 1 11 0.00267749 0.00130809 0.00442371 H 1.09189783 -0.19228060 2.26011978 1 11 0.00317245 -0.00387788 0.00385998 H -0.42140790 0.73472696 2.34844522 1 11 -0.00327482 -0.00094768 -0.00030164 C -0.56163293 -0.68076104 -1.88514511 6 155 0.00100292 -0.00555221 -0.00116708 H 0.06092196 -1.01229341 -1.05660152 1 155 -0.00177433 -0.01298664 -0.00492851 H -0.32512935 0.35386599 -2.12517359 1 155 0.00192759 0.00772337 -0.00246721 H -1.61010089 -0.75740898 -1.60435863 1 155 -0.00168877 0.00082769 0.00538675 H -0.37222343 -1.30718374 -2.75443951 1 155 0.00060109 0.00065871 -0.00381749 10 energy=-0.01097279 ediff_cc=-0.00121146 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0.00864230 -0.01073519 H 0.68323898 0.92831629 -0.75791856 1 2 -0.02415841 0.01074532 -0.00484649 10 energy=0.10412624 ediff_cc=-0.01118847 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="23.98445100 0.00000000 0.00000000 0.00000000 23.98442700 0.00000000 0.00000000 0.00000000 23.98445600" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -1.51054072 0.36305227 0.22744220 6 1 -0.19300601 -0.02272535 0.04664140 H -2.36798485 -0.28788508 0.38524553 1 1 -0.05245245 0.02178144 0.00566104 H -1.09815207 0.18580736 -0.76370561 1 1 -0.11577010 -0.00828544 0.06894525 H -0.75220035 0.15251697 0.97874569 1 1 -0.12363081 0.00937888 -0.04092149 H -1.82377765 1.40179382 0.30948103 1 1 -0.03091603 0.02280932 0.00603092 C 1.51054072 -0.36305227 -0.22744220 6 2 0.24752383 0.11680979 -0.10036679 H 0.91447915 0.52617036 -0.42188898 1 2 0.23219121 -0.09066656 0.00335849 H 2.53661952 -0.18832572 -0.54441597 1 2 0.04945201 -0.05373370 0.01045315 H 1.09822403 -1.20423410 -0.78088880 1 2 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1.25260500 1 2 0.04082302 0.08396399 0.01754317 H -0.10170606 2.13346275 1.02703120 1 2 0.00372893 0.02738317 0.02188042 10 energy=0.01316003 ediff_cc=-0.00710915 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="23.98445100 0.00000000 0.00000000 0.00000000 23.98442700 0.00000000 0.00000000 0.00000000 23.98445600" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 1.00761077 -0.91718847 -0.94889703 6 1 0.01769845 -0.07175711 -0.03814299 H 0.60898920 -0.02232950 -1.42235019 1 1 0.00457531 -0.01919630 0.00774459 H 0.34158655 -1.23102470 -0.14779222 1 1 0.04676050 -0.00276842 -0.04777486 H 1.99226842 -0.70252785 -0.53871487 1 1 0.01446315 0.00106587 0.00223138 H 1.08764688 -1.71289582 -1.68665890 1 1 0.02786345 -0.00901919 -0.01359191 C -1.00761077 0.91718847 0.94889703 6 2 -0.10695311 0.06427883 0.03399525 H -0.20806511 1.55745275 0.58198282 1 2 0.00330920 -0.01284200 -0.00497628 H -1.42952125 0.35269100 0.11992228 1 2 -0.00686183 0.03588892 0.03265840 H -1.78377159 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energy=0.01340819 ediff_cc=-0.00742795 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="23.44462500 0.00000000 0.00000000 0.00000000 23.44460100 0.00000000 0.00000000 0.00000000 23.44463000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -0.68811147 -0.50980285 1.38045498 6 1 -0.06968030 -0.01033430 0.09098013 H -1.16485792 -0.92568663 0.49525609 1 1 0.00077327 0.01358658 0.02576627 H -0.55267187 0.56184986 1.24984495 1 1 -0.01253285 -0.04361988 0.02841685 H 0.28087833 -0.98268045 1.52653847 1 1 0.00755546 0.00143694 -0.00713027 H -1.31574752 -0.69271763 2.25020387 1 1 -0.00038386 -0.01543088 0.02078045 C 0.68811147 0.50980285 -1.38045498 6 2 0.03191816 0.05209648 -0.10528182 H 0.11882908 -0.40017589 -1.55854039 1 2 0.01140657 0.01826435 -0.00229675 H 0.05238701 1.24568198 -0.89240812 1 2 0.02126852 -0.01529276 -0.04433502 H 1.04144541 0.90812662 -2.32935294 1 2 0.01660064 0.00065494 -0.01643112 H 1.53983125 0.28560213 -0.74156537 1 2 -0.00692558 -0.00136144 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0.00930506 -0.00403867 10 energy=0.03151057 ediff_cc=-0.00835525 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="26.00399000 0.00000000 0.00000000 0.00000000 26.00396000 0.00000000 0.00000000 0.00000000 26.00399000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -0.52355133 -0.97455821 -1.18753721 6 1 -0.04481298 -0.08178077 -0.04759584 H 0.47104928 -1.06183010 -0.75503885 1 1 -0.04741047 -0.00707261 -0.02096397 H -0.90567997 -1.96615161 -1.42131308 1 1 -0.00662521 -0.01177465 -0.03460850 H -0.47219345 -0.38162892 -2.09845698 1 1 -0.00205166 0.00347299 -0.01778831 H -1.18735519 -0.48863261 -0.47541795 1 1 0.01707659 -0.04206609 -0.07054279 C 0.52355133 0.97455821 1.18753721 6 2 0.01596081 0.07661470 0.14759552 H 0.16360410 1.62034055 0.38921472 1 2 -0.00364928 -0.01261130 -0.00790767 H 0.73420966 1.57335140 2.07128281 1 2 0.02087158 0.02290846 0.00916340 H 1.43291086 0.47158962 0.86500973 1 2 -0.00484104 0.00697024 0.01141586 H -0.23651929 0.23295127 1.42464159 1 2 0.05548164 0.04533903 0.03123234 10 energy=0.02033147 ediff_cc=-0.00787528 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="25.25781000 0.00000000 0.00000000 0.00000000 25.25778000 0.00000000 0.00000000 0.00000000 25.25781000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 0.67241342 -1.20432884 -0.78510114 6 1 0.07121970 -0.12587766 -0.04590617 H 1.32449430 -0.33626945 -0.85690909 1 1 -0.00715039 -0.02205393 -0.00704565 H 0.43632867 -1.39517662 0.25976395 1 1 0.02395081 -0.01153820 -0.04306889 H 1.17542270 -2.07175678 -1.20756327 1 1 0.00603308 -0.01479939 -0.02230573 H -0.24656674 -1.01421353 -1.33574665 1 1 -0.00014987 0.00413622 0.00817242 C -0.67241342 1.20432884 0.78510114 6 2 -0.03838410 0.10976445 0.09532734 H -1.03107432 2.00287881 1.43129695 1 2 -0.01837424 0.02072083 0.00316381 H -0.91413066 1.43882207 -0.24955979 1 2 0.00596749 -0.00589295 -0.00138338 H -1.15049325 0.26812396 1.06601850 1 2 0.00119861 0.02809560 -0.00075385 H 0.40596878 1.10743999 0.89262363 1 2 -0.04431108 0.01744500 0.01380007 10 energy=0.05138599 ediff_cc=-0.00907317 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="25.25781000 0.00000000 0.00000000 0.00000000 25.25778000 0.00000000 0.00000000 0.00000000 25.25781000" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 0.80845198 -1.20720317 0.67094846 6 1 0.00533179 -0.16416335 0.02619175 H 0.96111019 -2.28447275 0.66195668 1 1 0.03524989 -0.02050997 0.02884367 H 1.31363344 -0.76211057 -0.18382634 1 1 -0.01096520 -0.04879949 0.01733738 H 1.21568365 -0.79085393 1.59005491 1 1 0.00849694 0.00624831 0.02074169 H -0.25654358 -0.99129967 0.61565912 1 1 0.08825859 -0.06514872 0.01298260 C -0.80845198 1.20720317 -0.67094846 6 2 0.00577184 0.20567606 -0.04871305 H 0.16503453 1.18879025 -0.18529129 1 2 -0.09642780 0.06896482 -0.04646995 H -1.01814232 2.21446828 -1.02501245 1 2 -0.04451024 0.01411969 -0.01957943 H -1.57454662 0.90606982 0.04063982 1 2 -0.00580434 0.01597380 0.00544601 H 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0.10187629 H 1.61734492 -0.01615932 1.92971973 1 2 0.03080970 0.02360943 0.02273883 10 energy=0.03651004 ediff_cc=-0.00823297 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="23.71143200 0.00000000 0.00000000 0.00000000 23.71140800 0.00000000 0.00000000 0.00000000 23.71143700" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C -0.13939951 -1.15246927 -1.12324634 6 1 0.00890890 -0.03212736 -0.17767982 H 0.60068171 -1.63611086 -0.48901282 1 1 0.01305943 0.00889807 0.00178216 H -0.12472213 -1.60905615 -2.11078027 1 1 -0.01210732 -0.04244627 -0.00814813 H 0.09382614 -0.09320954 -1.20991164 1 1 -0.02710392 -0.09447204 -0.04186263 H -1.12743117 -1.27147683 -0.68330434 1 1 -0.01130322 0.00555750 -0.00532982 C 0.13939951 1.15246927 1.12324634 6 2 0.01317194 0.02270879 0.15743060 H -0.65853760 1.78257623 0.73570661 1 2 -0.01544181 0.00561517 -0.00902163 H -0.20007706 0.11938694 1.16080525 1 2 0.02926855 0.08538904 0.03944130 H 0.40828715 1.48250836 2.12460403 1 2 -0.00126652 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0.02370988 -0.00302769 10 energy=0.03342936 ediff_cc=-0.00841127 cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="23.89703000 0.00000000 0.00000000 0.00000000 23.89700600 0.00000000 0.00000000 0.00000000 23.89703500" Properties=species:S:1:pos:R:3:Z:I:1:resid:I:1:force:R:3 C 0.29682501 0.77975931 -1.34154370 6 1 0.07567416 0.11788308 -0.12001424 H 0.69796056 1.44880378 -2.10005949 1 1 -0.00249180 0.00631557 -0.03380603 H -0.24513573 -0.03140067 -1.82337962 1 1 -0.00031768 -0.00910835 -0.00123510 H -0.37907859 1.33187573 -0.69175942 1 1 0.03696382 0.01241320 -0.03275452 H 1.11352991 0.36978227 -0.75097627 1 1 -0.02693178 0.02842127 -0.02648996 C -0.29682501 -0.77975931 1.34154370 6 2 -0.10977771 -0.08523678 0.10800483 H 0.44809321 -1.42039024 0.87404600 1 2 -0.01112548 -0.00492020 -0.00117431 H -0.80891447 -1.33216250 2.12670468 1 2 0.01394179 -0.01696686 0.03250178 H -1.01916054 -0.45820119 0.59404444 1 2 0.02709464 -0.05679489 0.08023646 H 0.19265786 0.09176450 1.77135577 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