iterations/neb0_image04_iter7.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_image04
@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 {} {0.210264872116 0.527767023923 0.318232791873} C1 1 1
14 {} {0.264179021401 0.490771040441 0.276432856517} Si1 2 1
14 {} {0.163580735884 0.536277352989 0.237212793513} Si2 3 1
8 {} {0.276778704523 0.523847119439 0.178607700282} O1 4 1
8 {} {0.304188365311 0.511059128689 0.347357829966} O2 5 1
6 {} {0.262232234318 0.397620977997 0.269378375715} C2 6 1
6 {} {0.132036460403 0.456553975984 0.219515672024} C3 7 1
8 {} {0.188080843155 0.562077782341 0.142944260731} O3 8 1
8 {} {0.12824098768 0.59734243369 0.264185793311} O4 9 1
14 {} {0.355656778734 0.540044313248 0.352503595961} Si3 10 1
7 {} {0.390416725049 0.477085297374 0.394108007609} N1 11 1
14 {} {0.44464433341 0.475433744734 0.353008370963} Si4 12 1
14 {} {0.370020764009 0.422860088684 0.476943125322} Si5 13 1
7 {} {0.34089890531 0.46067230295 0.562287572897} N2 14 1
7 {} {0.466411200851 0.555101658289 0.358857628008} N3 15 1
1 {} {0.198669688755 0.499148590834 0.376683418538} H1 16 1
1 {} {0.218118428513 0.578586621553 0.342395706734} H2 17 1
1 {} {0.25127010594 0.543989146083 0.147859046079} H3 18 1
1 {} {0.25708516254 0.374610102393 0.335205426119} H4 19 1
1 {} {0.293955914184 0.378553420137 0.242635255315} H5 20 1
1 {} {0.235473419097 0.38049122422 0.224712897828} H6 21 1
1 {} {0.10552357121 0.462732364894 0.16943700641} H7 22 1
1 {} {0.11649952216 0.438784530727 0.281692983725} H8 23 1
1 {} {0.154446764127 0.416734655984 0.19587537676} H9 24 1
1 {} {0.169586265779 0.585177438761 0.0997577062766} H10 25 1
1 {} {0.0998542293739 0.585029389314 0.290236255082} H11 26 1
1 {} {0.372048025887 0.559941211122 0.262652306896} H12 27 1
1 {} {0.354535243756 0.598789258832 0.413496765831} H13 28 1
1 {} {0.468873534785 0.423177918256 0.405817625504} H14 29 1
1 {} {0.446958906822 0.458150223762 0.256495290365} H15 30 1
1 {} {0.338551528731 0.373713101505 0.436623493455} H16 31 1
1 {} {0.409501100885 0.388611775226 0.516171922949} H17 32 1
1 {} {0.30928663887 0.47715505171 0.551372280366} H18 33 1
1 {} {0.356890562989 0.491052775858 0.606286187723} H19 34 1
1 {} {0.48965492597 0.570150877223 0.313554375894} H20 35 1
1 {} {0.472348166522 0.577410710671 0.418705014654} H21 36 1
6 {} {0.649936683476 0.638038485909 0.494419568395} C4 37 1
14 {} {0.610525204685 0.57423771924 0.446684674117} Si6 38 1
14 {} {0.647603440437 0.724728615405 0.449626159007} Si7 39 1
8 {} {0.608053465567 0.582504795593 0.336847369891} O5 40 1
8 {} {0.630156856777 0.499540280407 0.47083221994} O6 41 1
6 {} {0.553573845091 0.580378164693 0.496141021536} C5 42 1
6 {} {0.599987405952 0.775199602098 0.494292935493} C6 43 1
8 {} {0.643293679488 0.713936475692 0.339106470944} O7 44 1
8 {} {0.695136111394 0.766079536697 0.46526124446} O8 45 1
14 {} {0.640737664306 0.421576571536 0.442976423963} Si8 46 1
7 {} {0.595407633841 0.369446417596 0.461053741763} N4 47 1
14 {} {0.575837100207 0.320182175056 0.372537758368} Si9 48 1
14 {} {0.570734218966 0.366132925097 0.567549884213} Si10 49 1
7 {} {0.605949237051 0.384865505435 0.654517491486} N5 50 1
7 {} {0.610890571024 0.257503062425 0.335221972517} N6 51 1
1 {} {0.645798367056 0.639598690266 0.567519344956} H22 52 1
1 {} {0.683987624839 0.619304710608 0.481998195723} H23 53 1
1 {} {0.620463799255 0.624881320514 0.315049059646} H24 54 1
1 {} {0.55356225523 0.570482823501 0.567997530042} H25 55 1
1 {} {0.531778466714 0.543346725031 0.464226488747} H26 56 1
1 {} {0.538976564215 0.630328824459 0.484831192576} H27 57 1
1 {} {0.599226228553 0.825600610117 0.46490754264} H28 58 1
1 {} {0.602036688684 0.780685584066 0.567260349304} H29 59 1
1 {} {0.567906033937 0.751012109124 0.479115648866} H30 60 1
1 {} {0.651293433876 0.751352442791 0.301143723319} H31 61 1
1 {} {0.695532154753 0.801102427097 0.509859407595} H32 62 1
1 {} {0.652290014067 0.41656324589 0.346170628029} H33 63 1
1 {} {0.679946677929 0.401231748845 0.497740356478} H34 64 1
1 {} {0.534094614289 0.288210732099 0.405358688233} H35 65 1
1 {} {0.56768093487 0.363065723421 0.292910353874} H36 66 1
1 {} {0.533541515563 0.415489476081 0.573759197102} H37 67 1
1 {} {0.553542537834 0.296651524653 0.57922385906} H38 68 1
1 {} {0.612530660033 0.433462820073 0.66940954699} H39 69 1
1 {} {0.63297832343 0.355768907467 0.667604357377} H40 70 1
1 {} {0.6355038415 0.268576460148 0.29095177318} H41 71 1
1 {} {0.620421355899 0.219731069896 0.376459229543} H42 72 1
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Constraints string {a b c A B G}
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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