./iterations/neb0_image05_iter30.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#MD System 2.0
@Title neb0_image05
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
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@data
6 {} {0.365533022545 0.565992463808 0.412775639983} C1 1 1
14 {} {0.342436065652 0.539482467083 0.523174136265} Si1 2 1
14 {} {0.427113881791 0.576309105309 0.408233653647} Si2 3 1
8 {} {0.355665545337 0.596119992862 0.599204414511} O1 4 1
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8 {} {0.440154171878 0.611824144756 0.506809218318} O3 8 1
8 {} {0.439560148087 0.628590276453 0.325548820286} O4 9 1
14 {} {0.237117074715 0.542344168876 0.557293702687} Si3 10 1
7 {} {0.217506697323 0.464159144216 0.591494182253} N1 11 1
14 {} {0.19504529272 0.455860658977 0.69894929148} Si4 12 1
14 {} {0.21801713568 0.396454504838 0.516419413429} Si5 13 1
7 {} {0.211913311154 0.417634713951 0.405956895321} N2 14 1
7 {} {0.144564757656 0.494807435859 0.7193123255} N3 15 1
1 {} {0.355859794072 0.530300549669 0.360213203611} H1 16 1
1 {} {0.350266425473 0.614482638537 0.395442235072} H2 17 1
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1 {} {0.448050749917 0.470934713262 0.33043395518} H8 23 1
1 {} {0.451180091639 0.45983657894 0.448105084746} H9 24 1
1 {} {0.471143005394 0.625065879561 0.513361841799} H10 25 1
1 {} {0.471264389728 0.627749324983 0.311503281189} H11 26 1
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1 {} {0.261274760215 0.35984254001 0.522258978087} H16 31 1
1 {} {0.18038204094 0.351899934059 0.543092196376} H17 32 1
1 {} {0.23893000769 0.432383210801 0.370019892117} H18 33 1
1 {} {0.183931870112 0.44113020293 0.38393670239} H19 34 1
1 {} {0.143804839127 0.544458470155 0.734137772629} H20 35 1
1 {} {0.116554756034 0.481078202412 0.685660472147} H21 36 1
6 {} {0.62572800209 0.626699983264 0.350376532173} C4 37 1
14 {} {0.58275308467 0.564489407629 0.38797225286} Si6 38 1
14 {} {0.61962885155 0.715070718649 0.387086655008} Si7 39 1
8 {} {0.533579271144 0.603473159197 0.382736710411} O5 40 1
8 {} {0.582659182286 0.499965838558 0.320693243417} O6 41 1
6 {} {0.59308893358 0.532164002535 0.502905496398} C5 42 1
6 {} {0.637556512871 0.732065489537 0.504312363368} C6 43 1
8 {} {0.564721648822 0.730128872659 0.375698929497} O7 44 1
8 {} {0.647055005188 0.764562828662 0.317084260127} O8 45 1
14 {} {0.576256704841 0.439294287784 0.247941380061} Si8 46 1
7 {} {0.588761668495 0.361242145694 0.291030096184} N4 47 1
14 {} {0.545144078312 0.304921997409 0.314498335847} Si9 48 1
14 {} {0.643355487199 0.335856265282 0.316223304398} Si10 49 1
7 {} {0.684377639089 0.382014365452 0.265086475553} N5 50 1
7 {} {0.521314093966 0.261810056128 0.227257363966} N6 51 1
1 {} {0.65916932684 0.608531709302 0.368923376831} H22 52 1
1 {} {0.624409203446 0.627373927399 0.276734082731} H23 53 1
1 {} {0.537292759043 0.652468197308 0.378607953866} H24 54 1
1 {} {0.625124881845 0.505412732901 0.506149817724} H25 55 1
1 {} {0.566778422926 0.496819525877 0.522857559112} H26 56 1
1 {} {0.593849235107 0.572725235989 0.552469571408} H27 57 1
1 {} {0.632283893514 0.784842866804 0.522424291607} H28 58 1
1 {} {0.67314055106 0.720639003663 0.513640037011} H29 59 1
1 {} {0.618554434666 0.701508997366 0.55203638875} H30 60 1
1 {} {0.553972037913 0.775804347599 0.372556733854} H31 61 1
1 {} {0.665046384799 0.800149633698 0.342133346809} H32 62 1
1 {} {0.528618986032 0.43724715569 0.219104209225} H33 63 1
1 {} {0.605531191337 0.455301957727 0.170419383967} H34 64 1
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1 {} {0.652647272726 0.341935534404 0.4137476597} H37 67 1
1 {} {0.647215415493 0.264421163617 0.288064134791} H38 68 1
1 {} {0.697755366682 0.422759115383 0.295321698956} H39 69 1
1 {} {0.687400334759 0.384947853464 0.197633306197} H40 70 1
1 {} {0.499009061678 0.284872446123 0.186628880025} H41 71 1
1 {} {0.538702319469 0.226250894016 0.193687029912} H42 72 1
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