| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.692196977838 pbc="F F F" | |
| C 2.36870557 -0.45826740 0.20458839 -1.15690027 -1.98600309 -0.63312595 | |
| C 0.75512904 1.85090566 0.35212105 1.85644607 2.41096956 0.82807304 | |
| C 2.94016524 0.76042253 0.31471217 -1.72646507 2.01031062 0.00842129 | |
| C 2.18840517 1.94939054 0.36560493 -0.08091265 1.31635871 0.88165995 | |
| C -3.44228110 1.08114689 0.43412321 0.69180812 -2.06475211 2.96464705 | |
| C 0.97176649 -0.56196717 0.18248794 0.04265987 0.77686472 -0.41414150 | |
| C 0.19041600 0.61884805 0.26003302 -1.54104078 -2.07571679 0.30361718 | |
| O -0.82808649 -2.13081710 0.34980740 1.34185291 -0.35733331 -0.47264518 | |
| O -2.10496612 0.89744006 -1.55916382 0.54050999 -0.28185253 -1.67078251 | |
| O 1.10773842 -2.67034782 -0.80377227 -1.43143348 0.17274746 1.30689463 | |
| C 0.31125675 -1.83191539 -0.01907298 -0.73370431 -0.54789888 -0.47177234 | |
| C -2.19762483 0.75487923 -0.38481458 -0.32614216 1.47860686 2.46798390 | |
| O -1.17710881 0.46865400 0.50949569 0.46272977 0.28404213 -0.16823029 | |
| H 0.48454431 -3.41912117 -0.70420968 0.28077873 -0.97475465 -0.67932921 | |
| H 3.01138128 -1.36122635 0.11119996 -0.41134265 0.22999783 0.21870975 | |
| H 0.15260475 2.72377595 0.72018825 0.21735072 -0.44860654 -0.76715597 | |
| H 3.91752367 0.66770382 0.58124502 3.77260557 0.69936860 0.37937328 | |
| H 2.70538790 2.97970300 0.62496937 -0.96131569 -1.86983982 -0.63028277 | |
| H -3.92645168 0.08257638 0.70755583 -0.06782820 0.82613721 -0.66500476 | |
| H -3.29711506 1.48467746 1.52244505 0.47455042 -0.34908984 -1.67692930 | |
| H -4.07487645 1.76108306 -0.06974252 -1.24420684 0.75044380 -1.10998029 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.965931724546 pbc="F F F" | |
| C 1.64871295 -1.32016689 -0.69572445 -0.85312146 -0.38287523 0.81933618 | |
| C 1.60205199 1.46535510 -0.22395067 0.90803948 -4.03478653 -2.00873582 | |
| C 2.75060012 -0.60820718 -1.03249304 -0.34703876 4.31891011 0.76261206 | |
| C 2.74902763 0.82842602 -0.79318800 -1.26849262 -1.19727781 0.60597288 | |
| C -2.93595644 1.49677097 0.59758274 1.32724693 0.59461168 0.81273594 | |
| C 0.53967020 -0.77281841 -0.03374494 -0.85653717 1.64989476 -0.52077270 | |
| C 0.47207874 0.65843442 0.00596993 0.73781145 -0.52012180 1.96277990 | |
| O -1.68291826 -1.45703670 0.89523247 1.30271602 0.08363283 -0.56707521 | |
| O -1.45476903 1.69165679 -1.37944750 -0.65765747 -0.22527075 -0.36669460 | |
| O 0.21282070 -2.76277789 1.09471888 -0.80538336 0.63081047 -0.65726944 | |
| C -0.48951914 -1.62238472 0.64535984 0.28333035 -1.19252292 0.66664827 | |
| C -1.69773009 1.45168173 -0.22728322 0.77918175 0.37749535 0.43541893 | |
| O -0.58612614 1.23286683 0.67303914 -1.17038303 -0.19704080 -0.86594649 | |
| H -0.45726838 -3.43763813 1.32870146 -0.17159293 0.13220449 0.23686103 | |
| H 1.62561813 -2.35645513 -0.87683356 0.09077407 -1.90465931 -0.13170096 | |
| H 1.48391843 2.48515803 -0.23933565 -0.14439851 3.05233389 0.43227786 | |
| H 3.64765942 -1.00396101 -1.38995929 1.63117439 -1.19522756 -1.01931153 | |
| H 3.63137218 1.41253870 -1.02657690 0.48888700 0.33528743 -0.17045558 | |
| H -3.81175999 1.99063635 0.23094385 -0.86841208 0.20037536 -0.96792873 | |
| H -3.10485972 0.56638637 1.12120934 -0.29021576 -0.99282977 -0.04717915 | |
| H -2.55853548 2.11619132 1.41974823 -0.11592847 0.46705611 0.58842725 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.63716176216 pbc="F F F" | |
| C 2.14330800 -0.86036494 -0.32896767 3.04236927 -1.78696573 -0.93823628 | |
| C 0.35150492 0.87769102 -1.62535853 0.20815316 -1.97483020 2.33669287 | |
| C 2.42170597 -0.53694290 -1.66988382 -2.04205162 1.37559295 1.60844316 | |
| C 1.47358912 0.36779378 -2.25632808 1.37895379 0.42316459 -1.47198910 | |
| C -3.08262927 1.73747427 0.23063795 -2.51965440 1.74660644 -2.48010943 | |
| C 1.07419859 -0.37942425 0.37572545 -0.97932916 -1.19026477 1.97207315 | |
| C 0.13291884 0.35835867 -0.25071286 -2.21856508 3.57530592 -2.60752997 | |
| O 0.58096117 -2.25566031 1.78815673 0.18050520 0.93421276 0.18591537 | |
| O -2.19479032 0.23637830 -1.46585486 -0.92288524 -2.57763754 -4.96451466 | |
| O 0.51105214 -0.12989650 2.69096361 0.51656252 0.35284889 -1.68757789 | |
| C 0.70641406 -1.04376138 1.67462718 -0.23658860 -0.33760492 1.16695971 | |
| C -2.13590209 0.84049747 -0.49099245 -0.43960263 2.13352524 6.01505245 | |
| O -1.06910233 0.78614019 0.40718620 2.36640116 -0.87094369 -1.04206894 | |
| H 0.21646276 -0.52200581 3.51646948 -0.27386087 -0.93147582 0.56500850 | |
| H 2.83063485 -1.59458364 0.19943252 -0.57512672 0.70345470 -0.41247347 | |
| H -0.41444343 1.43442021 -2.18375585 0.32697063 0.19572521 0.20429177 | |
| H 3.35145447 -0.85897472 -2.09949223 0.53079790 -0.28172803 -0.75881500 | |
| H 1.67113027 0.78689489 -3.27642638 -0.01950697 -0.46924592 0.31942438 | |
| H -2.57358519 2.70345830 0.31573507 0.20499955 0.57835022 -0.18974359 | |
| H -4.11495701 1.95071366 -0.28976847 1.67460220 -0.62072875 0.63964905 | |
| H -3.25124208 1.51943735 1.25432801 -0.20314408 -0.97736144 1.53954790 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.769743558147 pbc="F F F" | |
| C 2.31376095 -0.42516792 0.02297171 0.12521391 -1.62544741 -1.12265100 | |
| C 0.74277033 1.91726224 0.11490514 -0.79627820 0.29586571 1.61010718 | |
| C 2.92253493 0.80973326 -0.20003300 -0.77054227 1.53982265 1.67258604 | |
| C 2.10949099 2.00773048 -0.05875217 1.08594576 -1.68958880 -0.32553004 | |
| C -3.40161796 0.32927244 0.16205797 1.47271256 -0.97892225 0.89854269 | |
| C 0.86674520 -0.54712426 0.15004655 2.63174144 -0.04846820 0.39623792 | |
| C 0.19483217 0.67499491 0.41832747 0.33805044 -1.83248579 -2.37466752 | |
| O -0.99893218 -2.12392434 0.10360543 0.75070610 0.38863265 -0.47409209 | |
| O -1.86098558 1.57790795 -1.22667664 0.39255446 0.15003042 0.55540054 | |
| O 1.11150404 -2.95346965 0.03575627 -1.19719353 -0.32004001 -0.73016277 | |
| C 0.20964997 -1.88915105 0.05690924 -0.44459726 -1.04920252 1.16402125 | |
| C -2.08206383 0.93795636 -0.22088714 -0.70932819 -0.33619827 -2.04271666 | |
| O -1.10103016 0.50379210 0.66936693 -2.30801303 0.63787982 0.82205681 | |
| H 0.53811893 -3.78489057 -0.15038230 0.87077230 1.60318052 0.48142792 | |
| H 2.98824664 -1.36369581 -0.03634664 -1.19326854 1.13345843 0.12280993 | |
| H 0.00600009 2.71299005 0.35221791 0.76594853 0.40605738 -0.38395622 | |
| H 4.02612472 0.94968037 -0.12229754 -0.41802916 -0.27747934 -0.44372771 | |
| H 2.62230836 2.93957564 0.06412157 0.41091939 1.13309102 -0.41428348 | |
| H -3.10128216 -0.63979422 0.61539292 -0.60670724 -0.17997740 -0.32005867 | |
| H -3.69385374 0.91315292 0.98124428 -0.54709742 1.23167744 2.42233713 | |
| H -4.34053880 0.36380454 -0.37901223 0.14649000 -0.18188614 -1.51368135 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17618.108424866514 pbc="F F F" | |
| C 2.20665826 -0.33702713 0.38943812 1.85934478 -2.64091082 1.78941913 | |
| C 0.70756555 1.64808414 -0.79870490 1.68937134 1.30580135 -0.81472778 | |
| C 2.84485285 0.86738557 0.31102972 -1.31190710 2.36916705 -2.26879227 | |
| C 2.06382964 1.85990651 -0.41124768 -1.57072331 -3.65330175 1.43583469 | |
| C -3.44565465 0.48575235 -0.35383644 -0.05872299 1.23592357 0.92963537 | |
| C 0.86288047 -0.57209660 0.09076888 0.64789741 -0.60261460 0.59162447 | |
| C 0.11358390 0.47532863 -0.44083999 -0.58170962 -1.41618040 -0.58171466 | |
| O -0.86078774 -2.22257717 0.38374900 0.15556513 0.18325500 -0.11451205 | |
| O -1.84019782 2.02199570 0.56441405 0.70532765 0.79586919 0.41308925 | |
| O 1.27184183 -2.87021373 0.63436744 0.25715805 0.35847529 -0.28016048 | |
| C 0.32635101 -1.91785595 0.36581338 -1.07140580 -0.84526710 0.21412604 | |
| C -2.09355662 1.07140313 -0.11210007 -0.92597530 -1.52344373 -0.44201021 | |
| O -1.18920553 0.23875220 -0.77552002 -0.06794863 0.64803419 0.40526132 | |
| H 0.76729479 -3.70898557 0.67811676 -0.09461911 0.04518659 0.14836038 | |
| H 2.83652107 -1.20283139 0.82053797 -1.06398611 0.92696348 -0.61655513 | |
| H 0.18458454 2.29010705 -1.57189023 0.44217029 -0.11021049 1.14972071 | |
| H 3.91499486 1.00218252 0.52407132 -0.13246838 0.11507029 0.20593594 | |
| H 2.36986256 2.79108483 -0.62584849 2.06096338 3.88964106 -0.94271684 | |
| H -3.36459779 -0.30222753 -1.05094453 -0.08133190 -1.36294738 -1.19087083 | |
| H -3.84915991 0.09914367 0.60303677 -0.13570263 0.19779948 -0.05483677 | |
| H -4.03181791 1.32047977 -0.75157561 -0.72129709 0.08368975 0.02388972 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.879551771784 pbc="F F F" | |
| C 2.02655958 -1.13060410 -0.41107088 -0.29095357 1.57202413 -1.52013812 | |
| C 1.16081034 1.34851923 -1.44804016 0.26062606 -1.09711823 -1.44812308 | |
| C 2.77109364 -0.47344263 -1.42941945 -0.17157313 -1.06578012 1.02892154 | |
| C 2.34278541 0.73375467 -1.99244204 -0.68551086 0.61350416 1.22571628 | |
| C -2.98617463 1.59756007 0.85350258 2.35986875 -0.64115983 -1.18278619 | |
| C 0.79535232 -0.55911967 0.05808801 1.01904326 -2.20684928 1.45408768 | |
| C 0.40145715 0.64539265 -0.47911067 -0.98627217 1.98505548 -1.04097457 | |
| O 0.66905531 -2.12745273 1.86353904 1.73466941 -3.55587654 1.69810070 | |
| O -2.38174877 -0.12691895 -0.83392550 1.45131001 2.34503744 2.95122640 | |
| O -1.00195377 -0.60391607 1.82269548 1.44714627 -1.21664784 -0.85767921 | |
| C 0.18501588 -1.24590229 1.27544205 -2.60612218 4.48952592 -1.35283667 | |
| C -1.99257963 0.75649536 -0.00495709 -3.03387958 -2.26962752 -3.31466783 | |
| O -0.76035962 1.32176910 -0.10168157 0.95246384 0.07792272 0.92100417 | |
| H -1.27217137 -1.28181935 2.49089494 0.02433962 0.42943222 -0.08307773 | |
| H 2.46273739 -2.09097086 -0.17710679 -0.34155321 -0.62320493 1.02653304 | |
| H 0.62753424 2.18048974 -1.97329703 0.61376780 -0.11847515 0.51731313 | |
| H 3.70830930 -1.02103324 -1.67532529 -0.24345319 0.58873589 -0.45315004 | |
| H 2.99284555 1.19883006 -2.74140795 -0.25048619 0.31797120 -0.27996883 | |
| H -3.89356692 1.66741328 0.26963369 -0.90102402 -0.16620554 0.07480762 | |
| H -3.02440897 1.25021587 1.88096151 -0.45559423 -0.51277888 0.49977583 | |
| H -2.49547426 2.56009790 0.89963826 0.10318736 1.05451467 0.13591603 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.356462546202 pbc="F F F" | |
| C 2.21219513 -0.90167905 -0.52522509 0.62935419 -0.25309200 1.17513474 | |
| C 0.74970577 1.23742990 -1.48191645 0.54602753 0.00846001 -2.81137215 | |
| C 2.87929578 0.11786014 -1.20044341 0.56680118 0.53922079 -1.22520942 | |
| C 2.11927867 1.12818763 -1.83402013 0.40566508 1.65964521 1.56828184 | |
| C -3.45603701 0.87440107 -0.17699380 0.15328471 1.20808622 0.68928890 | |
| C 0.86558525 -0.75282939 -0.13197018 0.49765750 0.52292652 -1.73006565 | |
| C 0.06377356 0.21332119 -0.81223101 0.05779519 1.59119691 1.31166537 | |
| O -0.89350846 -1.73955081 1.07166992 1.18205672 0.38611415 -0.41619818 | |
| O -1.60107973 1.67587886 1.27131361 0.24903516 -1.03264892 -0.20353109 | |
| O 1.09188352 -1.64286295 2.17273554 0.25929757 0.78556282 -2.61346037 | |
| C 0.30814982 -1.43145916 0.98195876 -2.72549352 -2.25452454 4.10208379 | |
| C -2.02260492 0.99847058 0.36256858 -0.89244218 1.98541842 -1.09497609 | |
| O -1.30450480 0.39412936 -0.66156987 1.37886303 -0.93518618 -0.00270274 | |
| H 0.44485668 -1.94462528 2.83550222 -0.37003343 -0.19123689 -0.07196588 | |
| H 2.73444889 -1.81145940 -0.14280900 0.06285949 0.68961445 0.13459237 | |
| H 0.26717009 2.04574624 -2.07727795 -0.58007342 -0.27836626 0.76910801 | |
| H 3.98775254 0.24675147 -1.22743631 -0.38970033 -0.77234246 -0.23284749 | |
| H 2.62211139 2.07278131 -2.30080526 -0.68200835 -1.69536628 0.47210257 | |
| H -4.11496232 1.79176075 -0.23186261 0.99532719 -0.09387426 0.29052317 | |
| H -3.33589276 0.48794839 -1.18469318 -0.56775341 -0.72065303 -0.29682525 | |
| H -3.95012535 0.26843954 0.56587541 -0.77651983 -1.14895452 0.18637359 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.95724549677 pbc="F F F" | |
| C 2.14491668 -0.27461875 0.57582875 5.40170411 0.98386983 0.61903954 | |
| C 0.90951651 1.75168449 -0.90626297 1.71364436 -0.07235473 -0.10823655 | |
| C 2.86441213 0.88922609 0.16745973 1.56902319 -0.83250121 0.67699809 | |
| C 2.32097380 1.86935228 -0.61569137 -3.18358825 0.09454043 0.37784172 | |
| C -3.28028516 0.06532854 -0.36237394 -1.59914255 0.91057793 0.41258315 | |
| C 0.89775765 -0.38998871 0.15660917 -5.34568010 -3.46983315 0.13832397 | |
| C 0.21596919 0.61378989 -0.52955559 -0.92523461 1.45715732 -0.63994061 | |
| O -1.07244662 -2.02635143 0.13301114 0.64882306 0.81856243 0.33552402 | |
| O -1.83006052 1.50161487 1.06610659 -0.79592180 -0.90665314 -0.42935539 | |
| O 1.00328573 -2.75560831 0.54410241 -0.17364709 0.09907622 -0.02424495 | |
| C 0.10552415 -1.74550532 0.32911424 0.74387550 -0.16017352 -0.58073019 | |
| C -2.08363266 0.77530694 0.11843528 1.51389645 0.64802869 0.15429115 | |
| O -1.15032061 0.50661393 -0.84645697 2.35471868 -0.32812942 -0.53519274 | |
| H 0.46404647 -3.57140126 0.40832014 0.14271362 0.14275280 0.26268937 | |
| H 2.80038298 -1.01396007 1.12595882 -1.21992364 0.22197166 -0.40845237 | |
| H 0.43713595 2.52530930 -1.48396174 -0.62975086 0.64618886 -0.31625231 | |
| H 3.94231021 0.99761102 0.41610292 -0.31733649 -0.18354013 0.26990918 | |
| H 2.75321743 2.85004923 -0.72040442 0.79547998 0.51796120 -0.60720187 | |
| H -3.35194030 -0.93213231 0.12238469 0.20350733 -0.04267637 -0.59727807 | |
| H -4.05930382 0.67641592 0.09299876 -1.09135634 0.05536750 0.05510375 | |
| H -3.37470724 0.14490766 -1.48843868 0.19419546 -0.60019319 0.94458104 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.63598758549 pbc="F F F" | |
| C 2.03112297 -1.10783801 -0.35158800 2.72979276 -1.55877755 -0.63202814 | |
| C 0.68817554 0.94896126 -1.72487641 -0.92555477 -0.52119051 2.26082812 | |
| C 2.47575017 -0.65064361 -1.63039847 1.67313734 -3.78441218 1.72467687 | |
| C 1.77067386 0.27919790 -2.26194297 -0.72669322 2.55081958 -2.26729033 | |
| C -2.96651061 1.56078315 0.74845233 -1.04047717 2.12921468 -0.39180580 | |
| C 1.01514565 -0.46887079 0.28137106 -3.26879115 1.28027044 1.64373840 | |
| C 0.36989727 0.63499820 -0.34026285 0.58738719 0.02652552 -3.00267219 | |
| O 1.07327822 -1.61261037 2.39526150 -0.12089770 -0.04683123 0.41628462 | |
| O -2.10584446 0.33701855 -1.18387856 -0.10680342 2.76053618 3.59579582 | |
| O -0.99337762 -1.09717880 1.55777402 0.42867441 1.16146336 -1.62061307 | |
| C 0.38302337 -1.06937934 1.56213809 0.36110502 -0.64895465 -0.14302524 | |
| C -1.94524343 1.06316487 -0.14420612 1.73036014 -3.53992274 -4.54013801 | |
| O -0.62234091 1.32233264 0.28012007 -1.63345846 0.32501422 0.77613124 | |
| H -1.52429543 -1.48738262 2.26652175 0.78225746 -0.45130275 0.82320250 | |
| H 2.52341028 -1.97959007 0.18821491 -0.45849716 0.76424034 -0.64257635 | |
| H -0.00706964 1.48344550 -2.38974697 0.18724607 0.56311607 0.41407069 | |
| H 3.21610331 -1.21808953 -2.26929212 -0.18277055 0.40010358 1.04352125 | |
| H 2.13525289 0.55667132 -3.25108342 -0.26353120 0.08731095 -0.62536806 | |
| H -3.81785436 2.06785085 0.24485954 0.13093158 -0.38197462 -0.36572570 | |
| H -3.37546128 0.79255483 1.33722737 -0.82802255 -1.93621684 0.89187711 | |
| H -2.65375511 2.27891330 1.48261166 0.94460537 0.82096816 0.64111622 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.705325999155 pbc="F F F" | |
| C 2.05973147 -1.19204492 -0.37200366 -2.50792173 -0.44479092 -0.80587927 | |
| C 0.62299693 0.91065173 -1.41447582 -1.17909486 2.04779598 -0.85599477 | |
| C 2.39682744 -0.71189651 -1.66922877 -0.58372424 -0.42954056 3.33997094 | |
| C 1.73688673 0.42973191 -2.05732334 1.17469030 0.62228052 -1.65335541 | |
| C -3.24519382 1.73723135 0.31001841 0.12590158 0.87299944 1.48807701 | |
| C 0.79946104 -0.78076116 0.22157251 1.68851583 -0.88582534 1.73714076 | |
| C 0.00951660 0.27651577 -0.31143473 1.73391413 0.03758672 0.32174588 | |
| O 1.26012343 -2.41218217 2.08652809 -0.12074184 1.40286460 -0.87403663 | |
| O -1.94193205 1.74355204 -1.60185564 0.82004559 0.05199123 -1.14303564 | |
| O -0.33505377 -0.86699138 2.35229688 0.58969697 -0.95350483 1.79733720 | |
| C 0.65637204 -1.42444240 1.63473406 -0.56823879 -0.63769002 -1.31955110 | |
| C -2.05921949 1.45983172 -0.45017376 0.98580546 -1.44570465 -0.04415260 | |
| O -1.06790642 0.76697459 0.37792260 -0.92946279 0.55353659 -1.67561171 | |
| H -0.18027761 -1.43610195 3.19462599 -0.79434715 1.02995610 -0.92028858 | |
| H 2.43838003 -2.05892224 0.20859665 0.66530126 0.24911018 -0.51230246 | |
| H 0.29984561 1.88286754 -1.88278620 -0.32341268 -0.81372351 0.85830712 | |
| H 3.26048434 -1.04758391 -2.15123990 1.76598685 -0.75228733 -1.10851316 | |
| H 2.22832120 1.03151996 -2.88174932 -0.80174561 -0.42722744 0.46371805 | |
| H -3.74836964 0.83196411 0.62678402 -0.16831148 -0.63895089 0.71093585 | |
| H -2.76011419 2.31511228 1.14451251 -1.21795340 -0.09970244 0.23620468 | |
| H -3.92184187 2.28847392 -0.33500249 -0.35490341 0.66082646 -0.04071611 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.51110517161 pbc="F F F" | |
| C 1.98317363 -1.28034932 -0.30777853 2.01071212 1.14348193 -0.12360569 | |
| C 0.59789017 0.76360108 -1.66548963 -0.92582401 2.68358467 0.28104227 | |
| C 2.51291686 -0.72632620 -1.51644304 0.22169234 -0.12179604 -0.13915835 | |
| C 1.80542009 0.34328117 -2.10196534 2.40815512 -2.64177224 -1.46034014 | |
| C -3.32609698 1.29962118 0.25375108 -1.75558237 -0.57638569 1.88329848 | |
| C 0.92320260 -0.60883966 0.33041552 -0.50478414 0.24345010 -0.76271856 | |
| C 0.23612053 0.48618513 -0.37133527 0.46570921 -3.54004554 1.98319452 | |
| O -0.55402774 -1.72782108 1.97752771 0.70342066 0.74644629 -0.63732220 | |
| O -1.99020202 0.99551550 -1.64854624 -0.55670466 -0.04565464 -2.52086097 | |
| O 1.22933514 -0.52749410 2.62371999 1.67978616 1.31969231 0.24673345 | |
| C 0.42100551 -1.03003891 1.70753265 -1.44348260 -1.00491057 -0.26027402 | |
| C -2.06106533 1.05526226 -0.47032056 1.21860152 0.05517806 1.85133682 | |
| O -0.87766131 0.87054344 0.30828825 -1.92225631 1.05631589 0.03386021 | |
| H 0.87887120 -0.44728115 3.52198050 -0.60850680 -0.61951879 0.39958041 | |
| H 2.71260722 -1.94624367 0.21169933 -0.94479774 -0.26889216 0.09943453 | |
| H 0.07520345 1.54422355 -2.21853768 -0.16109789 0.01830673 -0.18965442 | |
| H 3.47644536 -1.08151822 -2.06947183 -1.49743835 0.26754551 1.20224688 | |
| H 2.19214479 0.56607162 -3.08919232 -0.04268455 0.83400726 -0.60604590 | |
| H -3.83828900 2.25398208 0.02141981 0.60140860 0.36521986 -0.00769624 | |
| H -4.08566790 0.60945366 -0.15590578 0.14240935 -0.38043026 -0.42054643 | |
| H -3.45653470 1.08171549 1.36704253 0.91126431 0.46617731 -0.85250465 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.69354272845 pbc="F F F" | |
| C 2.25583130 0.03293151 0.61093587 -0.23797463 -1.10917995 1.93887691 | |
| C 1.08615196 1.54538609 -1.36510942 -3.20486866 -0.09393581 -3.64397178 | |
| C 2.94537613 1.10296263 0.09676192 0.98609867 -0.67900391 0.41944949 | |
| C 2.32516585 1.81240267 -0.88775726 1.63004223 2.38937439 -1.81403406 | |
| C -3.19710245 -0.46835070 -1.00269773 -1.05407532 1.01271171 -2.27563881 | |
| C 0.93565968 -0.28089345 0.19313275 -1.45207780 -0.23593626 1.20779754 | |
| C 0.32223454 0.48100810 -0.82738979 0.17995123 -0.34819077 -0.46307656 | |
| O 0.52204937 -1.57436050 2.20068685 -0.64799393 0.89674755 -0.91747980 | |
| O -2.00177367 0.76149703 0.67028702 0.62553523 -0.47168698 -1.91941154 | |
| O -1.03838279 -1.77183368 0.61209460 1.62510921 1.74160044 -2.94980663 | |
| C 0.08799223 -1.19922660 1.10287106 2.62450131 -1.22159316 0.62044141 | |
| C -2.00209564 0.19410943 -0.42156441 0.01392490 -0.05081330 0.56505201 | |
| O -0.93921372 0.06845674 -1.34788319 0.86102853 1.39873654 1.63725912 | |
| H -1.40878708 -2.13140020 1.37212053 -1.63224788 -1.76514230 2.89422882 | |
| H 2.73842622 -0.49480202 1.48953474 -0.77519273 0.02025665 -0.82210309 | |
| H 0.76855129 2.06288197 -2.42706778 0.32633335 -1.03016683 2.72942674 | |
| H 3.99017588 1.27582983 0.38642049 -0.02527612 0.22191741 0.10832644 | |
| H 2.85461205 2.60268825 -1.47161186 0.08505979 -0.17900368 0.55668044 | |
| H -3.60482130 -1.30653947 -0.47296008 0.09319266 -1.05811653 0.90848243 | |
| H -3.96491954 0.30814946 -0.83953190 -0.45143460 0.08260490 -0.27207313 | |
| H -3.20228574 -0.74434835 -2.12967057 0.43036450 0.47881999 1.49157413 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17618.168014996645 pbc="F F F" | |
| C 1.90978964 -1.26017036 -0.27664052 -1.71212278 -1.39209316 0.85583490 | |
| C 1.49279818 1.48663203 -0.46562738 2.13155402 0.89846798 -0.91049324 | |
| C 2.85603625 -0.51325785 -0.85918938 1.94225565 3.58284661 -0.08323148 | |
| C 2.69400000 0.90240077 -0.92438166 -0.72730252 0.03419846 -0.05693351 | |
| C -2.83739645 1.76551014 0.53322640 -0.52406223 -3.03511037 -0.96796693 | |
| C 0.69300544 -0.68660972 0.21479746 1.21234731 -1.81992034 -0.78713227 | |
| C 0.56133961 0.68224101 0.15287216 -0.12137232 1.41237624 -0.09412129 | |
| O -1.28763403 -0.98059392 1.41934240 -0.11245763 -0.69871842 -0.10753268 | |
| O -1.53536416 0.61935027 -1.27187781 -0.65752918 -0.70796823 -0.42556569 | |
| O -0.60042489 -2.72961163 0.15559745 -0.21581572 -0.04288473 0.41493741 | |
| C -0.45606999 -1.46727562 0.65238472 -1.32015603 -0.45374509 1.11077769 | |
| C -1.63365440 1.10273221 -0.17535729 -1.16706255 2.58650347 0.17156460 | |
| O -0.54025680 1.36058434 0.59047072 0.03384257 -0.32844243 0.70764427 | |
| H -1.43242394 -3.10693766 0.58336635 0.92642442 0.63260767 -0.41586234 | |
| H 2.18068619 -2.30936471 -0.17311037 -0.62780397 -0.61727448 0.21943558 | |
| H 1.31087364 2.58794835 -0.60191791 0.03863470 -0.79542881 0.32123994 | |
| H 3.88799983 -0.79302621 -1.03192549 0.34069004 -0.99185820 -0.46708085 | |
| H 3.50644610 1.53537021 -1.32147810 -0.13267392 -0.05623401 -0.07447610 | |
| H -2.73524324 2.79498764 0.79599530 0.78641894 1.11295896 0.82462658 | |
| H -3.72230171 1.76048822 -0.13889778 0.10144179 -0.40914456 0.03869178 | |
| H -2.99139046 1.02315959 1.38311443 -0.19525059 1.08886339 -0.27435637 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.940400709867 pbc="F F F" | |
| C 2.00425702 -1.05945007 -0.35048751 0.32886075 -0.40768263 -0.82291109 | |
| C 0.89759818 1.09870470 -1.64564255 -0.59122286 2.21215562 -0.95397308 | |
| C 2.66601238 -0.47646152 -1.42071079 0.19859724 1.43034266 -2.35828501 | |
| C 2.11410232 0.68553600 -2.19925035 0.47275954 -2.84763239 2.80448350 | |
| C -3.17791596 1.68148728 0.44630125 0.92042053 0.03641846 -1.17153443 | |
| C 0.80761611 -0.50483213 0.10373645 -0.29851801 -2.30346263 3.57568325 | |
| C 0.32440335 0.62319798 -0.44351472 -0.77437275 1.01838356 -2.07920778 | |
| O 0.25994205 -2.35506872 1.61129712 -0.55991442 -0.89633360 0.28592778 | |
| O -2.25474485 -0.29550524 -0.64971691 -0.07144852 1.46756670 0.20085127 | |
| O 0.05339114 -0.22004670 2.35706180 0.08514942 1.15308038 -1.87091737 | |
| C 0.23580305 -1.17112925 1.41636721 1.88064463 1.48647465 -1.65497099 | |
| C -2.04688035 0.82115257 -0.17061117 -1.21775578 -2.12105878 0.52012473 | |
| O -0.80424899 1.28091428 0.01591710 0.69776377 1.52441911 0.36800442 | |
| H -0.28560030 -0.65197329 3.11472883 -0.79634197 -1.17859159 2.16402527 | |
| H 2.34265950 -2.01865597 0.08084267 0.08503496 0.25535519 0.05652763 | |
| H 0.27540031 1.92590953 -2.08597931 0.63042567 -0.32238007 0.00044737 | |
| H 3.58195794 -0.95021850 -1.83007796 -0.07986524 0.12353807 0.28386159 | |
| H 2.69260280 1.07344385 -3.06883482 -0.68178040 -0.00598203 0.34058298 | |
| H -3.00441064 2.49095029 1.15888227 0.84935850 0.15769663 0.29718665 | |
| H -3.73333646 2.14870531 -0.37176143 -0.23932446 0.15563074 -0.56266000 | |
| H -3.86254687 0.98484764 0.87933687 -0.83847064 -0.93793808 0.57675341 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.53219325549 pbc="F F F" | |
| C 2.25082637 -0.30576369 0.14117790 -1.83915616 -2.01181780 0.21089797 | |
| C 0.86049568 2.02811060 -0.41282888 1.44625358 -2.34611947 -0.17688833 | |
| C 2.92727136 0.85444761 0.12276785 3.97404470 -0.51292595 1.34508021 | |
| C 2.28189699 1.96596345 -0.21664413 -4.09933096 1.68717279 -0.82028265 | |
| C -3.41993160 0.28094636 -0.63612993 0.37380895 -2.01157673 -0.78247343 | |
| C 0.88930302 -0.45061031 -0.14581566 -1.29787505 0.66996982 0.55546112 | |
| C 0.16607619 0.77087586 -0.40278385 1.34438303 1.23489091 -0.67800098 | |
| O -0.92696479 -1.90421898 0.57188489 -3.79033915 0.55519547 0.38672026 | |
| O -1.98219421 0.85705554 1.17795700 0.55780833 -0.01509907 1.99399254 | |
| O 1.02168073 -2.87049377 0.27388219 1.97613694 1.86301431 -1.01037241 | |
| C 0.18786259 -1.75793142 0.21665766 3.06919139 -1.12997211 -0.36321271 | |
| C -2.10398625 0.57814052 0.03282021 -0.95794965 1.06289576 -2.16513398 | |
| O -1.10244531 0.80800472 -0.91077602 -0.31615656 -1.02231545 0.45800721 | |
| H 0.61482530 -3.73097573 0.41125682 -1.07375307 -0.11252731 0.31628897 | |
| H 2.61536251 -1.23335993 0.45875301 1.58079299 -1.67736176 0.60050815 | |
| H 0.38566285 2.94691578 -0.74899096 -0.34917329 0.21029309 -0.02641373 | |
| H 4.02266781 0.95862339 0.46115855 -1.23429488 -0.50202997 -0.71274261 | |
| H 2.84261660 2.79074386 -0.47728895 1.41618364 2.70339899 -0.17408664 | |
| H -3.34526358 -0.68493721 -1.29169001 0.05862935 1.65800623 0.44432539 | |
| H -3.98334788 -0.08994403 0.22555507 -1.00023640 0.46369840 0.09151424 | |
| H -3.82831547 1.17106788 -1.20493359 0.16103227 -0.76679016 0.50681140 | |
| 21 | |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.734508577534 pbc="F F F" | |
| C 1.97188176 -1.14053173 -0.26398045 -0.99900500 3.63333050 -0.28501406 | |
| C 0.87786447 1.17798970 -1.58750285 0.80498504 -1.45788284 -0.08511204 | |
| C 2.71509040 -0.50168642 -1.30134795 -1.36566828 -1.56423142 1.82148656 | |
| C 2.08819520 0.50378959 -1.97752444 -1.50657981 2.44358324 -0.83424010 | |
| C -3.28116567 1.53204593 -0.14132433 2.58439795 0.81766465 1.65370750 | |
| C 0.76966058 -0.36161244 0.22637522 1.92119295 -2.99900651 0.65470106 | |
| C 0.25865876 0.81030099 -0.35745094 1.81680262 -0.08572293 -1.50919154 | |
| O -0.47253659 -0.36042193 2.31853371 0.63854491 -0.28550771 -0.94359780 | |
| O -1.98261586 -0.42331716 -0.66588260 0.53976375 -0.26752896 -0.49099448 | |
| O 0.64019919 -2.22000032 1.73450179 0.60152662 -0.61568682 1.20922507 | |
| C 0.22795094 -0.95476474 1.48711863 -1.15228817 1.20380497 1.45019050 | |
| C -1.99342039 0.72987977 -0.34025947 -1.06327607 1.38094090 1.63825336 | |
| O -0.85140296 1.49279452 0.07060606 -0.82983821 -1.34221873 -0.97367119 | |
| H 0.60378150 -2.35343213 2.74082578 -0.43595876 0.26366181 -1.52086317 | |
| H 2.34946594 -1.99517099 0.29614689 -0.15396230 -0.19462221 0.13373167 | |
| H 0.38279521 1.77135232 -2.37566637 0.03880208 0.50363372 0.53745783 | |
| H 3.69478859 -0.79704069 -1.61965462 0.85329897 -0.69288351 -0.27456396 | |
| H 2.55458908 0.85638804 -2.90107599 0.12691161 0.21153195 -0.29882079 | |
| H -3.38559575 2.18242332 -0.99068904 -0.34934818 0.80278654 -0.84841619 | |
| H -3.99608638 0.75178033 -0.14581870 -1.69056454 -0.73552882 0.27420246 | |
| H -3.18844671 2.17819434 0.82314968 -0.37973719 -1.02011788 -1.30847067 |