iterations/neb0_image05_iter62.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status: terminated#MD System 2.0 @Title neb0_image05 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 6 {} {0.214333996197 0.527000521856 0.323639324044} C1 1 1 14 {} {0.267833607128 0.489343380351 0.28236419216} Si1 2 1 14 {} {0.167586209811 0.535351123986 0.243402679741} Si2 3 1 8 {} {0.280601747687 0.520195499764 0.183349593538} O1 4 1 8 {} {0.30673385607 0.51203656342 0.354783961118} O2 5 1 6 {} {0.26616219963 0.396220954082 0.276665742676} C2 6 1 6 {} {0.136168058163 0.455536375108 0.22566054286} C3 7 1 8 {} {0.191666570724 0.562116333262 0.149397052043} O3 8 1 8 {} {0.132070714756 0.595597591271 0.272608674988} O4 9 1 14 {} {0.358182247936 0.539217835306 0.358260015588} Si3 10 1 7 {} {0.392017053042 0.474315200744 0.397037250934} N1 11 1 14 {} {0.444051200429 0.472805360383 0.3476543738} Si4 12 1 14 {} {0.373305787052 0.421281947087 0.482847986409} Si5 13 1 7 {} {0.344660467824 0.459672183012 0.56846094435} N2 14 1 7 {} {0.458020027111 0.555721100532 0.339293625057} N3 15 1 1 {} {0.202892662346 0.498883566864 0.38261466974} H1 16 1 1 {} {0.222558571108 0.57777189368 0.347344652875} H2 17 1 1 {} {0.255809458825 0.542652693318 0.153550387265} H3 18 1 1 {} {0.260662721468 0.372880332364 0.342174690543} H4 19 1 1 {} {0.297749462392 0.37687722468 0.249680622522} H5 20 1 1 {} {0.23937417691 0.379689916835 0.231487505776} H6 21 1 1 {} {0.109645465387 0.462094425248 0.175726639832} H7 22 1 1 {} {0.120506052028 0.438408849329 0.288028254965} H8 23 1 1 {} {0.158083522931 0.415063701813 0.202321379601} H9 24 1 1 {} {0.172735366534 0.585053672934 0.106394704102} H10 25 1 1 {} {0.103741676073 0.582001667891 0.298246810451} H11 26 1 1 {} {0.374273591831 0.559348225205 0.268567110663} H12 27 1 1 {} {0.358689480022 0.597519299234 0.421004627696} H13 28 1 1 {} {0.473429470592 0.430543792868 0.404767624487} H14 29 1 1 {} {0.446300772271 0.443865274717 0.25546434824} H15 30 1 1 {} {0.341828397229 0.370993571396 0.445389691455} H16 31 1 1 {} {0.41326135823 0.388013357192 0.522208491963} H17 32 1 1 {} {0.31314326763 0.476061764741 0.557857394675} H18 33 1 1 {} {0.360357764901 0.490552098985 0.612462526081} H19 34 1 1 {} {0.487848835995 0.566125264818 0.31267147451} H20 35 1 1 {} {0.453544872718 0.583379654648 0.395229281493} H21 36 1 6 {} {0.652066605111 0.640775151289 0.488215049424} C4 37 1 14 {} {0.611372921395 0.576465645956 0.447512220016} Si6 38 1 14 {} {0.645343601185 0.727048132881 0.442407704725} Si7 39 1 8 {} {0.599959867704 0.585535285153 0.339789806202} O5 40 1 8 {} {0.630597787317 0.500880158747 0.465395489134} O6 41 1 6 {} {0.557781215047 0.581177561358 0.508779378858} C5 42 1 6 {} {0.596622718707 0.775865952298 0.487387690746} C6 43 1 8 {} {0.639930000977 0.715277814012 0.33219621759} O7 44 1 8 {} {0.691929360563 0.771286295832 0.456179024311} O8 45 1 14 {} {0.637725626042 0.422234576768 0.436911001444} Si8 46 1 7 {} {0.591614894818 0.37135904777 0.455128689784} N4 47 1 14 {} {0.571562623798 0.321224259616 0.365879421919} Si9 48 1 14 {} {0.566921662891 0.366555373676 0.560559962303} Si10 49 1 7 {} {0.601943048117 0.385314692962 0.647494077498} N5 50 1 7 {} {0.606264672262 0.258158235238 0.327373383545} N6 51 1 1 {} {0.646604762943 0.642451465802 0.560937627521} H22 52 1 1 {} {0.68728793586 0.626350571098 0.47783380873} H23 53 1 1 {} {0.613864509453 0.624342973772 0.311279612663} H24 54 1 1 {} {0.561152392537 0.580588501876 0.58148188848} H25 55 1 1 {} {0.539768603364 0.535975696965 0.487260172058} H26 56 1 1 {} {0.538195411186 0.624693716567 0.489442577223} H27 57 1 1 {} {0.59548306378 0.826372956441 0.458101601723} H28 58 1 1 {} {0.5984714434 0.78196133467 0.560228342744} H29 59 1 1 {} {0.564413535093 0.751896691219 0.47244519121} H30 60 1 1 {} {0.647345096159 0.752063931616 0.292741365681} H31 61 1 1 {} {0.692244353887 0.803902243234 0.503267565429} H32 62 1 1 {} {0.64841297367 0.417155667966 0.340183978174} H33 63 1 1 {} {0.67676311993 0.40075665606 0.491696417351} H34 64 1 1 {} {0.529999763109 0.289416019313 0.399641447882} H35 65 1 1 {} {0.563585487893 0.364516259816 0.286208398255} H36 66 1 1 {} {0.529390307033 0.41490823124 0.568868411376} H37 67 1 1 {} {0.549931525211 0.296858213835 0.57232998694} H38 68 1 1 {} {0.608149187702 0.434973067403 0.663696557413} H39 69 1 1 {} {0.629503641235 0.356422253795 0.661606186345} H40 70 1 1 {} {0.630473188379 0.268909743087 0.28356370387} H41 71 1 1 {} {0.615170177095 0.219436274097 0.367165346124} H42 72 1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 56 41 0 0 50 47 0 0 2 0 0 0 58 42 0 0 44 38 0 0 70 50 0 0 69 49 0 0 34 14 0 0 48 46 0 0 52 36 0 0 6 2 0 0 49 48 0 0 62 45 0 0 21 6 0 0 7 2 0 0 22 6 0 0 8 2 0 0 27 9 0 0 33 13 0 0 37 36 0 0 23 6 0 0 59 42 0 0 12 10 0 0 54 41 0 0 51 36 0 0 61 44 0 0 16 0 0 0 19 5 0 0 20 5 0 0 13 12 0 0 1 0 0 0 43 38 0 0 10 9 0 0 68 49 0 0 53 39 0 0 3 1 0 0 47 46 0 0 60 43 0 0 4 1 0 0 18 5 0 0 5 1 0 0 67 48 0 0 26 9 0 0 32 13 0 0 46 45 0 0 17 3 0 0 11 10 0 0 9 4 0 0 15 0 0 0 25 8 0 0 31 12 0 0 42 38 0 0 64 47 0 0 24 7 0 0 29 11 0 0 40 37 0 0 39 37 0 0 41 37 0 0 66 48 0 0 57 42 0 0 38 36 0 0 65 47 0 0 30 12 0 0 28 11 0 0 71 50 0 0 45 40 0 0 35 14 0 0 55 41 0 0 14 11 0 0 63 45 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 56 41 {0 0 0} 0 1 47 50 {0 0 0} 0 2 0 2 {0 0 0} 0 3 58 42 {0 0 0} 0 4 38 44 {0 0 0} 0 5 50 70 {0 0 0} 0 6 49 69 {0 0 0} 0 7 14 34 {0 0 0} 0 8 46 48 {0 0 0} 0 9 36 52 {0 0 0} 0 10 2 6 {0 0 0} 0 11 48 49 {0 0 0} 0 12 45 62 {0 0 0} 0 13 21 6 {0 0 0} 0 14 7 2 {0 0 0} 0 15 22 6 {0 0 0} 0 16 8 2 {0 0 0} 0 17 9 27 {0 0 0} 0 18 13 33 {0 0 0} 0 19 36 37 {0 0 0} 0 20 23 6 {0 0 0} 0 21 59 42 {0 0 0} 0 22 10 12 {0 0 0} 0 23 41 54 {0 0 0} 0 24 51 36 {0 0 0} 0 25 44 61 {0 0 0} 0 26 0 16 {0 0 0} 0 27 5 19 {0 0 0} 0 28 5 20 {0 0 0} 0 29 12 13 {0 0 0} 0 30 0 1 {0 0 0} 0 31 38 43 {0 0 0} 0 32 10 9 {0 0 0} 0 33 49 68 {0 0 0} 0 34 39 53 {0 0 0} 0 35 3 1 {0 0 0} 0 36 46 47 {0 0 0} 0 37 43 60 {0 0 0} 0 38 4 1 {0 0 0} 0 39 18 5 {0 0 0} 0 40 1 5 {0 0 0} 0 41 48 67 {0 0 0} 0 42 9 26 {0 0 0} 0 43 13 32 {0 0 0} 0 44 45 46 {0 0 0} 0 45 3 17 {0 0 0} 0 46 10 11 {0 0 0} 0 47 4 9 {0 0 0} 0 48 15 0 {0 0 0} 0 49 8 25 {0 0 0} 0 50 12 31 {0 0 0} 0 51 38 42 {0 0 0} 0 52 64 47 {0 0 0} 0 53 7 24 {0 0 0} 0 54 11 29 {0 0 0} 0 55 40 37 {0 0 0} 0 56 39 37 {0 0 0} 0 57 37 41 {0 0 0} 0 58 66 48 {0 0 0} 0 59 42 57 {0 0 0} 0 60 38 36 {0 0 0} 0 61 65 47 {0 0 0} 0 62 30 12 {0 0 0} 0 63 28 11 {0 0 0} 0 64 50 71 {0 0 0} 0 65 45 40 {0 0 0} 0 66 14 35 {0 0 0} 0 67 55 41 {0 0 0} 0 68 11 14 {0 0 0} 0 69 63 45 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end