iterations/neb0_image02_iter73.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_image02 @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 {} {0.205333480449 0.5288663334 0.30971648623} C1 1 1 14 {} {0.259038632107 0.49142148141 0.268028865566} Si1 2 1 14 {} {0.158425255066 0.537162656082 0.22910469366} Si2 3 1 8 {} {0.271686460269 0.523724745803 0.169702077731} O1 4 1 8 {} {0.299137654096 0.512001568888 0.338712232374} O2 5 1 6 {} {0.256997138277 0.3982584344 0.261608495447} C2 6 1 6 {} {0.126765507142 0.457495817515 0.211338247054} C3 7 1 8 {} {0.18258128662 0.562983574907 0.134364185751} O3 8 1 8 {} {0.123136343903 0.598152029453 0.256920531906} O4 9 1 14 {} {0.350620363514 0.541207749909 0.344495264183} Si3 10 1 7 {} {0.385483693798 0.478139142789 0.386121456113} N1 11 1 14 {} {0.439690802983 0.476082099221 0.344191430507} Si4 12 1 14 {} {0.365159217086 0.423732680669 0.469069799157} Si5 13 1 7 {} {0.335764708107 0.461381564623 0.553960317988} N2 14 1 7 {} {0.461813521901 0.555795470385 0.349811711919} N3 15 1 1 {} {0.193667564048 0.500523135014 0.36836679391} H1 16 1 1 {} {0.213159360511 0.57985909718 0.333346174341} H2 17 1 1 {} {0.246303108732 0.544572632931 0.139238549746} H3 18 1 1 {} {0.251680802271 0.37522133537 0.327290101157} H4 19 1 1 {} {0.288674182883 0.379150640942 0.234910706304} H5 20 1 1 {} {0.230249797594 0.381548951209 0.216695836909} H6 21 1 1 {} {0.10034153764 0.46392095957 0.16104939067} H7 22 1 1 {} {0.111052946836 0.439833459912 0.273417828091} H8 23 1 1 {} {0.149111227714 0.417544508835 0.187802364866} H9 24 1 1 {} {0.164022698316 0.586243090838 0.0916873045085} H10 25 1 1 {} {0.094752633731 0.5855686205 0.282544598868} H11 26 1 1 {} {0.367230777104 0.561440494714 0.254627118974} H12 27 1 1 {} {0.349340098962 0.599870298014 0.405805956705} H13 28 1 1 {} {0.463697793019 0.423493743582 0.396786440812} H14 29 1 1 {} {0.441514747823 0.458365733304 0.247538452929} H15 30 1 1 {} {0.333847265409 0.374654189845 0.428136748491} H16 31 1 1 {} {0.404614008093 0.389782628929 0.507851753419} H17 32 1 1 {} {0.304020310207 0.477417479086 0.542426452832} H18 33 1 1 {} {0.351369820989 0.492172868025 0.597740331906} H19 34 1 1 {} {0.484988044592 0.570425300589 0.304475841837} H20 35 1 1 {} {0.466936150411 0.578501828788 0.409942990082} H21 36 1 6 {} {0.655324517322 0.637744568816 0.50272148058} C4 37 1 14 {} {0.61570388575 0.573339079338 0.455773162745} Si6 38 1 14 {} {0.652557509825 0.72415986231 0.457752679032} Si7 39 1 8 {} {0.612394514571 0.581807304841 0.346028033929} O5 40 1 8 {} {0.635701131101 0.498773581516 0.479343654235} O6 41 1 6 {} {0.558732868934 0.579271365984 0.505640136374} C5 42 1 6 {} {0.605037294612 0.77455061879 0.50263225443} C6 43 1 8 {} {0.648239788997 0.713111481834 0.347193705423} O7 44 1 8 {} {0.700031250296 0.765747983369 0.472610014158} O8 45 1 14 {} {0.64608445719 0.420935244574 0.451814416621} Si8 46 1 7 {} {0.600713848664 0.368275130664 0.468685783721} N4 47 1 14 {} {0.581227080164 0.319609956888 0.381081405804} Si9 48 1 14 {} {0.576059387774 0.364873326321 0.575842134254} Si10 49 1 7 {} {0.611656919515 0.384430319601 0.66263485124} N5 50 1 7 {} {0.615340514581 0.256474183381 0.342668394781} N6 51 1 1 {} {0.65141242169 0.638975498636 0.575815267991} H22 52 1 1 {} {0.689374885369 0.619064890055 0.489755740349} H23 53 1 1 {} {0.625166455942 0.623742091272 0.323691715704} H24 54 1 1 {} {0.558814407622 0.570102897837 0.577941895382} H25 55 1 1 {} {0.537009310478 0.541688041563 0.474276520075} H26 56 1 1 {} {0.543996443687 0.628911380586 0.493606580118} H27 57 1 1 {} {0.604260510602 0.824916210758 0.47312095678} H28 58 1 1 {} {0.607171793344 0.780201084223 0.575514036891} H29 59 1 1 {} {0.572941659997 0.750492925203 0.487708354247} H30 60 1 1 {} {0.656525255384 0.750238105865 0.309210876099} H31 61 1 1 {} {0.700565852897 0.800623864629 0.518065785211} H32 62 1 1 {} {0.657644480318 0.415768905264 0.354401452241} H33 63 1 1 {} {0.685322229114 0.400435369961 0.506306756046} H34 64 1 1 {} {0.539149873883 0.288042915299 0.41370965481} H35 65 1 1 {} {0.572944654192 0.362846058772 0.300895282842} H36 66 1 1 {} {0.538576299337 0.413372660455 0.582273713544} H37 67 1 1 {} {0.559316862887 0.294990937853 0.587457406459} H38 68 1 1 {} {0.617331067848 0.431961404533 0.67754682964} H39 69 1 1 {} {0.638011687687 0.35553910842 0.676127644004} H40 70 1 1 {} {0.640319692695 0.267547043417 0.297859914826} H41 71 1 1 {} {0.624808143506 0.218221177022 0.383272233458} 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