File size: 12,000 Bytes
a1ad863 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 | 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="291.62 234.45 249.15" energy=-17657.4358888728 pbc="F F F"
C -1.17501030 1.24167810 -3.00568664 2.48337331 2.57324125 2.95320487
C -0.70394235 1.83135935 -1.72156493 -1.63636279 -2.81703390 1.07424834
C -0.46991806 1.63641199 -4.09844560 3.02290994 -0.60775529 -1.21673185
H -1.82096539 0.44777897 -3.15213066 -2.22566076 -1.15255989 0.50685826
C 0.38811525 2.67776611 -1.63886316 -0.98951958 0.33552655 -2.30946421
O -1.29387023 1.45078154 -0.40548104 1.02053866 0.05756113 -2.02384527
N 0.53055734 3.34339843 -0.44593912 3.20006077 -1.03798416 -0.71842659
N 1.17935535 2.88321772 -2.78262499 0.11990850 -0.33223778 4.30884889
H 1.41048964 3.78204973 -0.26674777 0.48475657 0.31629049 -0.23499386
H -0.21091581 3.84017490 -0.09225963 -2.31945146 1.01363611 0.86744938
C 0.87543985 2.18112542 -3.81637117 -3.32171276 1.02372735 -2.70392627
H 1.54130730 2.36014608 -4.63635164 0.44241748 -0.33818099 -0.76272039
H -0.73191233 1.30380529 -5.15534101 0.47809604 0.29583464 1.56243163
C -0.45929295 0.59206993 0.42664794 -2.45364861 -1.19149353 -0.67104418
C -1.20898885 -0.67370265 0.84139160 -0.95803652 2.82240910 2.37793543
H -0.18442799 0.98339885 1.40945237 0.59587223 1.00212547 -0.73127489
H 0.28343989 0.12038922 -0.13835361 2.31991812 0.47439130 -1.06129769
C -1.88051667 -1.55623364 0.05938295 -0.65320953 -1.09039420 -5.67215653
C -1.49821397 -0.68038055 2.20586848 -2.28015399 -2.11753395 0.90702153
C -2.71948193 -2.63959446 0.33042655 1.78970838 1.69608925 2.77041502
H -1.93252179 -1.42361587 -1.08582679 1.19759632 0.41142788 1.53785540
C -2.94782122 -2.63170488 1.75209327 -0.59864807 -1.66514714 -0.84496806
H -2.86371131 -3.28077299 -0.56777350 -1.00366150 0.07583102 1.45997845
C -2.36097030 -1.72122345 2.63607522 -0.66068822 0.11023029 0.57852748
H -3.64573070 -3.31762447 2.23395326 0.04529215 -0.25223420 -0.26503535
H -2.75810293 -1.81269918 3.69401997 0.81596032 0.41943603 -1.20028708
H -1.43690502 0.13388036 2.93598424 1.08434501 -0.02520285 -0.48860245
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="300.03 208.22 251.74" energy=-17655.653666912036 pbc="F F F"
C -1.02926673 1.23184512 -3.05228428 0.74107461 0.45608552 -0.52815704
C -0.69997126 1.77803291 -1.80922329 -0.01292387 -2.39546441 3.44232535
C -0.44079751 1.75538121 -4.22771688 -4.35951937 -3.65880839 3.79023259
H -1.71941319 0.43303169 -3.21480938 -0.64635025 -0.55692580 0.79645041
C 0.30495130 2.75214669 -1.64146378 0.34131732 2.90136921 -3.80879926
O -1.30672001 1.15548405 -0.63434489 2.17812076 -0.35524139 0.04606197
N 0.56338686 3.59068543 -0.49877426 3.21588294 2.28397236 -0.28684790
N 0.88097030 3.25111250 -2.82531954 -2.42318487 -1.77152551 2.38868181
H 1.59035128 3.43747528 -0.28403550 -1.36705349 -0.78866994 0.46625151
H 0.85604406 4.65204215 -0.86164684 -1.97938197 -3.39793179 0.37228008
C 0.35508694 2.73147406 -3.94641670 4.72524885 3.84998664 0.03897005
H 0.78500612 3.15604372 -4.77208634 1.40410985 1.62445700 -2.37015851
H -0.83430948 1.39721265 -5.12631292 0.07557234 -0.13749051 -1.78872283
C -0.39359145 0.35967746 0.36323059 -1.65934616 0.98129835 1.61327172
C -1.27652822 -0.73659970 1.03520987 -0.16323215 3.11766162 0.04667437
H -0.02716930 1.07150451 1.34643826 -0.34800286 -1.71601763 -3.60541399
H 0.28902424 -0.36781004 -0.16447565 0.45084546 2.07018578 0.16067161
C -1.68946503 -1.71437181 0.13685799 1.78790964 1.20679498 -0.84944702
C -1.68923396 -0.65040313 2.42593188 0.93442068 -3.12863680 -2.35891353
C -2.50505594 -2.78002403 0.49802465 -1.81722757 -1.11861376 0.30262860
H -1.16907634 -1.50954492 -0.84880121 -1.39016522 -0.95995211 0.70029184
C -2.76386418 -2.90167188 1.83168687 2.45569086 3.18910720 3.01029366
H -3.11970899 -3.45274461 -0.11387536 0.87247455 0.32766310 -0.67297215
C -2.13766258 -1.88852600 2.73654000 -4.29401535 -3.21395953 2.13068195
H -3.39652101 -3.49994132 2.46622981 -0.34645292 -1.07481813 -0.92308907
H -2.44763622 -2.09087064 3.83787007 0.71608182 0.38616399 -1.69496672
H -1.58845413 -0.13069351 3.35305322 0.90810635 1.87930996 -0.41827948
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="294.91 210.15 227.29" energy=-17656.975154697644 pbc="F F F"
C -0.85295527 0.99083247 -3.17260064 -1.57075742 0.97254481 -1.89177751
C -0.48859005 1.50344667 -1.94688846 0.19467583 1.00205988 1.90011676
C -0.53722441 1.78382002 -4.30588298 3.30979363 3.08664544 -0.11538973
H -1.63420172 0.19732984 -3.12827415 0.84234682 0.39868223 -0.52010439
C 0.20570235 2.74371483 -1.87746353 0.59850873 1.43849458 -0.50856453
O -1.15038602 0.95760001 -0.75075601 -0.55347595 1.52041966 -4.77293655
N 0.29496414 3.35992636 -0.62178574 1.97337568 2.07622198 -3.23876373
N 0.79660374 3.55338042 -2.97296779 -2.85269286 -5.20285830 1.33949949
H 0.34248408 2.70442846 0.09641180 0.34651769 -0.84326201 1.67867769
H 1.15678863 3.96224666 -0.74993810 -1.44629713 -0.67065703 1.13397088
C 0.44435858 2.95213638 -4.14882508 -1.70980759 -0.78986443 2.62673562
H 0.85845486 3.53415423 -4.96210212 -0.34883327 -0.40340854 -0.79623591
H -0.81485252 1.91179444 -5.37359062 -0.53269111 -1.81288190 0.80059976
C -0.48440112 0.57456031 0.32626929 3.36524395 -2.09627906 4.19727290
C -1.23353479 -0.61330950 1.09450938 -0.22659408 0.92605763 2.43350366
H -0.30357226 1.38181702 1.06678771 -0.82206390 0.04252291 0.19902965
H 0.65054359 0.31162741 0.17020952 -1.91326116 -0.31822819 -0.41535260
C -1.77637251 -1.66570152 0.41532450 1.57268321 0.31296851 -4.50592556
C -1.50717534 -0.73512638 2.47951199 -2.20052241 -0.32061199 -0.05854094
C -2.41650099 -2.79972670 0.77631850 -0.17258773 0.21152787 2.01546329
H -1.58697808 -1.52769458 -0.63368132 0.01978302 -0.39918779 -0.98157777
C -2.70859602 -2.81402619 2.13709074 -2.69181979 -2.48170423 0.21902034
H -2.58981599 -3.62692621 0.11887933 -0.46807317 -0.13118263 -0.46039301
C -2.36810720 -1.82490456 2.98910216 3.81051279 3.09485696 -4.91928773
H -3.44230354 -3.53283758 2.59746852 1.12784841 -0.03792555 -0.72167592
H -2.37960210 -2.08685933 3.94446372 -0.73593902 -0.09838625 4.72593744
H -1.50145876 0.12209777 3.12165590 1.08412682 0.52343545 0.63669839
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="323.44 203.85 226.85" energy=-17657.1452316053 pbc="F F F"
C -0.80682333 0.84872821 -3.24575398 1.05084617 2.02330834 2.18301370
C -0.61646296 1.42538324 -1.97271303 -1.32725301 -2.28010041 2.05141037
C -0.26152105 1.68456794 -4.12666414 -0.42967753 -0.23367859 -4.24595746
H -1.20256225 -0.12524980 -3.25273308 -0.38688635 -1.18279936 -0.81397409
C 0.11307702 2.50821888 -1.76881032 3.81545742 5.51105021 -1.69915196
O -1.17247095 0.78537031 -0.92455863 0.17131655 -0.77225683 2.44750934
N 0.58693788 2.95445255 -0.48713582 -2.41790059 -0.37288215 -0.23435154
N 0.44274217 3.41432861 -2.85479990 -0.07273804 -0.34725345 4.68799714
H 0.04844754 3.78220058 -0.25872580 0.60748410 0.26599111 0.27563289
H 1.56631451 3.05863941 -0.34212664 0.69837769 0.31901616 -0.52453888
C 0.16056834 2.99560303 -4.02162856 -0.42249700 -0.24134116 1.89339019
H 0.18507732 3.70420781 -4.81300346 0.47396924 0.18942132 -1.14846006
H -0.04714330 1.53258733 -5.12431619 -0.63606182 -2.09462151 -2.70595343
C -0.48405971 0.64720885 0.42856896 1.17693620 -2.13202164 -1.97726364
C -1.09998306 -0.59392622 1.11438801 -1.60556640 2.63172416 -1.18103113
H -0.34516977 1.57849385 0.94760341 -0.99873292 0.33748840 0.45447894
H 0.57972125 0.37795271 0.22182677 -0.46302180 0.16674912 -0.31160074
C -1.65552629 -1.51325646 0.21170170 0.16753947 -0.86766297 -0.40480040
C -1.51024089 -0.50004958 2.47533469 1.65534842 1.15134647 -0.23013447
C -2.49188750 -2.56729740 0.68258764 1.23809333 -0.26483942 -2.20888954
H -1.44931166 -1.40174488 -0.90833393 -0.20900449 -0.26263679 1.95217495
C -2.78266500 -2.52856380 2.02438974 2.72135659 2.20995662 -0.22771123
H -2.72441233 -3.38919561 -0.12088184 -0.18122691 1.53335274 2.08680508
C -2.23514498 -1.56812939 2.92933692 -2.99591602 0.26298845 0.67005763
H -3.23514102 -3.22478153 2.57659941 -2.58120292 -3.36244900 1.34802348
H -2.83541275 -1.52839465 3.90161559 1.57701784 -0.11266976 -0.92744050
H -1.20268814 0.43611085 3.11197748 -0.62605721 -2.07518007 -1.20923464
|