iterations/neb0_image07_iter33.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_image07 @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 {} {0.218756036041 0.526266123021 0.331906717977} C1 1 1 14 {} {0.27255275345 0.489167938623 0.290002153303} Si1 2 1 14 {} {0.172097624207 0.534760267141 0.251055373922} Si2 3 1 8 {} {0.285206045745 0.521783430895 0.191920771693} O1 4 1 8 {} {0.312218400456 0.510165960744 0.361274657454} O2 5 1 6 {} {0.270778579139 0.39596574148 0.283370915629} C2 6 1 6 {} {0.140595928745 0.455023769764 0.233278473838} C3 7 1 8 {} {0.196535760945 0.560962600812 0.156850319785} O3 8 1 8 {} {0.136680357242 0.595620451311 0.278404591231} O4 9 1 14 {} {0.363785705826 0.538493996241 0.365843937816} Si3 10 1 7 {} {0.397653780129 0.47432519779 0.407003645971} N1 11 1 14 {} {0.45039943078 0.472534333397 0.360130734708} Si4 12 1 14 {} {0.378101067596 0.420759020245 0.491427019218} Si5 13 1 7 {} {0.349203702775 0.458886881712 0.576793041354} N2 14 1 7 {} {0.465168500052 0.556704571159 0.356733469592} N3 15 1 1 {} {0.207197367967 0.497643135138 0.390398780725} H1 16 1 1 {} {0.226733377837 0.57705242761 0.356051452344} H2 17 1 1 {} {0.259826186213 0.54241845115 0.161435498984} H3 18 1 1 {} {0.265586188823 0.372887063758 0.349116760479} H4 19 1 1 {} {0.302488866957 0.376918338005 0.256585198309} H5 20 1 1 {} {0.244001869946 0.378987507206 0.238579781582} H6 21 1 1 {} {0.114060887651 0.461239724894 0.183227711241} H7 22 1 1 {} {0.125030399482 0.437365814225 0.295510926384} H8 23 1 1 {} {0.162948541323 0.415103751948 0.20974468844} H9 24 1 1 {} {0.177989996992 0.583729883112 0.113561457181} H10 25 1 1 {} {0.108333087262 0.583130021817 0.304300346614} H11 26 1 1 {} {0.380192486672 0.558249387444 0.276078586955} H12 27 1 1 {} {0.363218482504 0.59727229491 0.427500645314} H13 28 1 1 {} {0.47730793976 0.424981465626 0.416974491623} H14 29 1 1 {} {0.45433385778 0.451153397861 0.265481923372} H15 30 1 1 {} {0.346730962263 0.371330558915 0.450866143112} H16 31 1 1 {} {0.418079161698 0.386996744195 0.529894999587} H17 32 1 1 {} {0.31766640277 0.475687135404 0.565256005049} H18 33 1 1 {} {0.36525517268 0.489645097735 0.620290669598} H19 34 1 1 {} {0.494810230431 0.566243978255 0.322766300918} H20 35 1 1 {} {0.466722844697 0.578383355375 0.418237897304} H21 36 1 6 {} {0.64434564525 0.640802166416 0.480671497891} C4 37 1 14 {} {0.605082894543 0.577107007415 0.436485156402} Si6 38 1 14 {} {0.639512497518 0.726898557098 0.435425723902} Si7 39 1 8 {} {0.59818901088 0.584905325145 0.326998631649} O5 40 1 8 {} {0.622966556536 0.500944767373 0.456854722004} O6 41 1 6 {} {0.550743710182 0.583498825535 0.493411916184} C5 42 1 6 {} {0.591506752699 0.776624400399 0.480526091419} C6 43 1 8 {} {0.634748814818 0.715460869222 0.325159009292} O7 44 1 8 {} {0.686865377477 0.768585746736 0.450893053596} O8 45 1 14 {} {0.632450547995 0.422807332141 0.42945403457} Si8 46 1 7 {} {0.586881304783 0.370878278456 0.447122303791} N4 47 1 14 {} {0.567471089837 0.321591108466 0.358890700366} Si9 48 1 14 {} {0.562251549287 0.367611301515 0.554001988098} Si10 49 1 7 {} {0.597797171287 0.386320468282 0.64019007299} N5 50 1 7 {} {0.602177667947 0.258758790759 0.320900728132} N6 51 1 1 {} {0.63798231535 0.641172395799 0.553125051579} H22 52 1 1 {} {0.678552254316 0.62263596638 0.468903548597} H23 53 1 1 {} {0.611129879146 0.625802403609 0.301770149333} H24 54 1 1 {} {0.550239255959 0.576355031033 0.566244857972} H25 55 1 1 {} {0.534341298987 0.539792396799 0.462827084559} H26 56 1 1 {} {0.532933860803 0.629371719783 0.475467255147} H27 57 1 1 {} {0.590761405447 0.827061525663 0.451053610529} H28 58 1 1 {} {0.593537962569 0.782306123696 0.553457342316} H29 59 1 1 {} {0.559369038521 0.752664084341 0.465355725998} H30 60 1 1 {} {0.642702575685 0.752805525042 0.287010022537} H31 61 1 1 {} {0.68704849334 0.803162038482 0.496182000921} H32 62 1 1 {} {0.643756725851 0.418087349922 0.332227651652} H33 63 1 1 {} {0.671637970178 0.402689554116 0.484142367287} H34 64 1 1 {} {0.525626430997 0.289731780295 0.391748946691} H35 65 1 1 {} {0.559192716148 0.364732255041 0.279218338941} H36 66 1 1 {} {0.525261251868 0.416967797903 0.561507526191} H37 67 1 1 {} {0.54504671167 0.298030587072 0.565596413048} H38 68 1 1 {} {0.603911458641 0.434986316894 0.655889152709} H39 69 1 1 {} {0.624714592699 0.357203092164 0.654133440078} H40 70 1 1 {} {0.626890490541 0.270033676709 0.277019813909} H41 71 1 1 {} {0.611802582675 0.221076559026 0.362086079722} 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