iterations/neb0_image05_iter67.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 {} {0.214119986876 0.52701140173 0.323629409209} C1 1 1 14 {} {0.267517244059 0.489428592038 0.282045569567} Si1 2 1 14 {} {0.167341241313 0.53538872095 0.243151629282} Si2 3 1 8 {} {0.280438608697 0.520876145466 0.183491150479} O1 4 1 8 {} {0.306460884869 0.511625707014 0.354286715558} O2 5 1 6 {} {0.265947788777 0.396340226044 0.276126931256} C2 6 1 6 {} {0.135873128278 0.455626275596 0.225370556757} C3 7 1 8 {} {0.191495245888 0.562135939922 0.148876031649} O3 8 1 8 {} {0.131768419951 0.595774562732 0.27182195638} O4 9 1 14 {} {0.358062326285 0.53911943987 0.358079213777} Si3 10 1 7 {} {0.39193032997 0.47460791671 0.397595773538} N1 11 1 14 {} {0.444579081669 0.472444917705 0.349697088073} Si4 12 1 14 {} {0.373115231679 0.421381537799 0.483231687055} Si5 13 1 7 {} {0.344547395779 0.459978743428 0.568139836544} N2 14 1 7 {} {0.46027237322 0.555592447466 0.343828120755} N3 15 1 1 {} {0.202580055913 0.498747258068 0.382459725252} H1 16 1 1 {} {0.222258173348 0.577913198046 0.347259704035} H2 17 1 1 {} {0.255440638125 0.542825956446 0.153267984372} H3 18 1 1 {} {0.26057079371 0.373176573575 0.341705593175} H4 19 1 1 {} {0.297573405355 0.377131513571 0.249326039036} H5 20 1 1 {} {0.239185525267 0.379717006699 0.231110645212} H6 21 1 1 {} {0.109339807145 0.46210386985 0.175320495431} H7 22 1 1 {} {0.120248108375 0.438351976195 0.287797442571} H8 23 1 1 {} {0.158009539305 0.415360120201 0.201948151638} H9 24 1 1 {} {0.172758019684 0.584913941706 0.106110554493} H10 25 1 1 {} {0.103569409053 0.582569743425 0.297552932054} H11 26 1 1 {} {0.374181645031 0.559492976126 0.267922197472} H12 27 1 1 {} {0.358517103207 0.597543065608 0.420287381871} H13 28 1 1 {} {0.473447761416 0.428472630625 0.406548450018} H14 29 1 1 {} {0.446895495162 0.446915948986 0.256713623722} H15 30 1 1 {} {0.341793130353 0.371448501317 0.444526872992} H16 31 1 1 {} {0.413082609925 0.388187062528 0.521572861426} H17 32 1 1 {} {0.312810213722 0.476095221699 0.557302848971} H18 33 1 1 {} {0.360404607486 0.490370407347 0.611988529199} H19 34 1 1 {} {0.489392149197 0.567896286088 0.312525069974} H20 35 1 1 {} {0.457623416411 0.582225202846 0.400682930156} H21 36 1 6 {} {0.650940945801 0.640981358549 0.488599751428} C4 37 1 14 {} {0.610847451323 0.576021790858 0.446259047713} Si6 38 1 14 {} {0.64510480946 0.726924434477 0.442629150224} Si7 39 1 8 {} {0.601072868935 0.584882273065 0.337797720979} O5 40 1 8 {} {0.630047183403 0.500492308831 0.465437783837} O6 41 1 6 {} {0.556499724249 0.58137849496 0.505706917389} C5 42 1 6 {} {0.596776981734 0.775753806889 0.487890236684} C6 43 1 8 {} {0.640162138443 0.714967612886 0.332739105398} O7 44 1 8 {} {0.691849175036 0.770167300762 0.456745041865} O8 45 1 14 {} {0.637890204548 0.42212082218 0.437595069977} Si8 46 1 7 {} {0.591704572599 0.370692733889 0.454259303218} N4 47 1 14 {} {0.5722560933 0.321356817729 0.367268944987} Si9 48 1 14 {} {0.566937553304 0.366890164424 0.561285735187} Si10 49 1 7 {} {0.602443393475 0.385697930476 0.648041525268} N5 50 1 7 {} {0.606348129597 0.258188228765 0.328347974932} N6 51 1 1 {} {0.646060377839 0.642136697661 0.561418266537} H22 52 1 1 {} {0.685590704958 0.624817222427 0.47741030805} H23 53 1 1 {} {0.61464660353 0.624792681185 0.311174740212} H24 54 1 1 {} {0.55910466902 0.578369044874 0.578449968542} H25 55 1 1 {} {0.537856530602 0.537371763899 0.482770170542} H26 56 1 1 {} {0.537701935083 0.626178214547 0.487643271863} H27 57 1 1 {} {0.595747877673 0.826111323505 0.45842644843} H28 58 1 1 {} {0.598630318003 0.781727330052 0.560716418801} H29 59 1 1 {} {0.564716780845 0.751699217139 0.472792852928} H30 60 1 1 {} {0.647533555902 0.752047335964 0.293719385168} H31 61 1 1 {} {0.692335542503 0.803695207504 0.503857081709} H32 62 1 1 {} {0.648670103469 0.417096401925 0.340058630742} H33 63 1 1 {} {0.676769332485 0.400734069539 0.491772654654} H34 64 1 1 {} {0.530302889106 0.289466928647 0.399781706393} H35 65 1 1 {} {0.563780628468 0.364353171347 0.286712946259} H36 66 1 1 {} {0.529614000987 0.415208380559 0.56896947742} H37 67 1 1 {} {0.550139515024 0.296757821849 0.572836424428} H38 68 1 1 {} {0.608402020176 0.433844296538 0.663714769543} H39 69 1 1 {} {0.629400808993 0.356836253991 0.661821087783} H40 70 1 1 {} {0.63109605041 0.26916389269 0.283604980986} H41 71 1 1 {} {0.61554542727 0.21958852681 0.368251566963} 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