iterations/neb0_image05_iter71.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 {} {0.206572610045 0.527937189318 0.319253185606} C1 1 1 14 {} {0.260519933935 0.493124441686 0.272455957155} Si1 2 1 14 {} {0.159764877383 0.538269368723 0.23352986217} Si2 3 1 8 {} {0.274551327784 0.53951226516 0.182231833782} O1 4 1 8 {} {0.302404440698 0.5031093819 0.33896831974} O2 5 1 6 {} {0.259095266845 0.400327144841 0.260194397385} C2 6 1 6 {} {0.127555049101 0.458516185757 0.215366648461} C3 7 1 8 {} {0.186356471916 0.559851322951 0.13749944039} O3 8 1 8 {} {0.124561234674 0.60254212578 0.24877157266} O4 9 1 14 {} {0.356722128427 0.538547021791 0.350306379837} Si3 10 1 7 {} {0.395873130514 0.485037588428 0.402646212287} N1 11 1 14 {} {0.460025342213 0.479016058525 0.40105324287} Si4 12 1 14 {} {0.368306527974 0.427143459466 0.480539603922} Si5 13 1 7 {} {0.339033483394 0.464854762201 0.555633480037} N2 14 1 7 {} {0.527849231928 0.546336137548 0.474380064482} N3 15 1 1 {} {0.193869026428 0.496981347069 0.375228668993} H1 16 1 1 {} {0.212633923397 0.579984372936 0.343516821482} H2 17 1 1 {} {0.245307999171 0.546719518278 0.14603349958} H3 18 1 1 {} {0.25606644115 0.380691071781 0.328125061623} H4 19 1 1 {} {0.291723400241 0.383859305598 0.235554479693} H5 20 1 1 {} {0.23285889588 0.380802450047 0.218424892489} H6 21 1 1 {} {0.100894659316 0.462271701869 0.163775238721} H7 22 1 1 {} {0.112823162637 0.437366443337 0.277780865889} H8 23 1 1 {} {0.153576647872 0.422300789469 0.190251243217} H9 24 1 1 {} {0.170679662442 0.582759845591 0.0940430737629} H10 25 1 1 {} {0.0969493068685 0.596433750896 0.277844636843} H11 26 1 1 {} {0.373187876262 0.561377854467 0.253506715751} H12 27 1 1 {} {0.351430887064 0.599997727544 0.401803384721} H13 28 1 1 {} {0.467889153484 0.381944931341 0.440949206116} H14 29 1 1 {} {0.461308121118 0.521603356681 0.290090114806} H15 30 1 1 {} {0.338136941715 0.381897319611 0.421721754777} H16 31 1 1 {} {0.406907454506 0.390486645161 0.50926675463} H17 32 1 1 {} {0.305896415945 0.477840188721 0.544268782637} H18 33 1 1 {} {0.358086081763 0.488401634533 0.600304171581} H19 34 1 1 {} {0.516879496152 0.599949035263 0.329353479} H20 35 1 1 {} {0.5733779105 0.552061977812 0.549900703381} H21 36 1 6 {} {0.624788511921 0.63429850138 0.499673944901} C4 37 1 14 {} {0.591955830436 0.564446757305 0.419828834663} Si6 38 1 14 {} {0.6427231609 0.720192179151 0.456291129754} Si7 39 1 8 {} {0.631328577455 0.568616408027 0.294121741546} O5 40 1 8 {} {0.616404096233 0.493803456839 0.47116130685} O6 41 1 6 {} {0.517490640071 0.576616916698 0.414315395712} C5 42 1 6 {} {0.601499525023 0.773565790978 0.501923073021} C6 43 1 8 {} {0.645457329904 0.709284009133 0.347085730684} O7 44 1 8 {} {0.693580529624 0.746548565952 0.479833320224} O8 45 1 14 {} {0.640099098175 0.419255832612 0.448417039864} Si8 46 1 7 {} {0.597347331586 0.362588509989 0.459600693042} N4 47 1 14 {} {0.585431909579 0.316978437956 0.387987652558} Si9 48 1 14 {} {0.567610915351 0.368877579746 0.564354224265} Si10 49 1 7 {} {0.618885215113 0.390804150633 0.676031938071} N5 50 1 7 {} {0.613160498611 0.262499741668 0.350228059533} N6 51 1 1 {} {0.632210987174 0.632685889311 0.57608327378} H22 52 1 1 {} {0.651019578553 0.589340863634 0.475194893801} H23 53 1 1 {} {0.635571497605 0.634179144445 0.309483887449} H24 54 1 1 {} {0.506726113872 0.525002816788 0.479345303104} H25 55 1 1 {} {0.472226923534 0.580648302274 0.35001152989} H26 56 1 1 {} {0.524953254456 0.659676501031 0.441380896786} H27 57 1 1 {} {0.602671612269 0.822052482236 0.470893150897} H28 58 1 1 {} {0.603976659115 0.776489304017 0.574838168119} H29 59 1 1 {} {0.571169028471 0.747545351454 0.484421239283} H30 60 1 1 {} {0.654048562707 0.751313595284 0.317616724132} H31 61 1 1 {} {0.696056117384 0.793597308035 0.516620538506} H32 62 1 1 {} {0.656100508033 0.415484505162 0.345544065089} H33 63 1 1 {} {0.679645424928 0.4015519361 0.49941634522} H34 64 1 1 {} {0.538148574434 0.287189827327 0.40655309984} H35 65 1 1 {} {0.570641251348 0.360568671555 0.297789925153} H36 66 1 1 {} {0.538685085964 0.420082171459 0.570798464258} H37 67 1 1 {} {0.556159645726 0.297622753471 0.586901946886} H38 68 1 1 {} {0.616680007067 0.418007746693 0.669015686033} H39 69 1 1 {} {0.629342598602 0.362229275399 0.668724368548} H40 70 1 1 {} {0.64541045931 0.271449250582 0.295908863572} H41 71 1 1 {} {0.628796627845 0.222353105215 0.397837903612} 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