./iterations/neb0_image01_iter40.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_image01
@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 {} {0.35821129811 0.546577434893 0.413988671955} C1 1 1
14 {} {0.33475043687 0.520088465757 0.524675158507} Si1 2 1
14 {} {0.419843781945 0.557382089626 0.409742012369} Si2 3 1
8 {} {0.347956660886 0.576880903076 0.600629564035} O1 4 1
8 {} {0.279838592927 0.518689350131 0.517452950188} O2 5 1
6 {} {0.353609666302 0.434833727006 0.559441843257} C2 6 1
6 {} {0.451055771086 0.477110300855 0.395149496585} C3 7 1
8 {} {0.432853360771 0.5920099926 0.508826430198} O3 8 1
8 {} {0.43315136998 0.608925952062 0.326963594681} O4 9 1
14 {} {0.229396108907 0.522862209353 0.558846123675} Si3 10 1
7 {} {0.209785121435 0.444797937324 0.593019645294} N1 11 1
14 {} {0.187364549297 0.436490621914 0.70053110937} Si4 12 1
14 {} {0.21028865478 0.377033365445 0.518004155535} Si5 13 1
7 {} {0.204229797672 0.398123892311 0.407533424465} N2 14 1
7 {} {0.136945227683 0.475545207457 0.720736612093} N3 15 1
1 {} {0.348179467175 0.510802512426 0.361743338453} H1 16 1
1 {} {0.342579902896 0.594894336827 0.396905765791} H2 17 1
1 {} {0.377871102112 0.595075901847 0.591230043415} H3 18 1
1 {} {0.344950840286 0.396259841272 0.510095722613} H4 19 1
1 {} {0.337909023122 0.420913152441 0.623091167481} H5 20 1
1 {} {0.389929637624 0.433566144206 0.569453419925} H6 21 1
1 {} {0.487181350958 0.486512628919 0.392178323791} H7 22 1
1 {} {0.441507182297 0.452737069494 0.332173061465} H8 23 1
1 {} {0.444819304775 0.441607232099 0.449712652193} H9 24 1
1 {} {0.463428653044 0.6071289589 0.515041180797} H10 25 1
1 {} {0.46506555168 0.612150582461 0.315693092312} H11 26 1
1 {} {0.227705382631 0.567083612842 0.639179724378} H12 27 1
1 {} {0.200445637581 0.550969772052 0.487201209192} H13 28 1
1 {} {0.180656878057 0.36337427927 0.71483079498} H14 29 1
1 {} {0.218923766975 0.465622048512 0.766603801099} H15 30 1
1 {} {0.253572761214 0.340404734191 0.523865610118} H16 31 1
1 {} {0.172671909222 0.332457757052 0.544702691461} H17 32 1
1 {} {0.23124600713 0.41283216626 0.371579507589} H18 33 1
1 {} {0.176261461265 0.4216272747 0.385480704328} H19 34 1
1 {} {0.136133140117 0.525149303257 0.735750682322} H20 35 1
1 {} {0.108877181761 0.461689509671 0.687381445688} H21 36 1
6 {} {0.632620114976 0.645990804353 0.348988549957} C4 37 1
14 {} {0.589509744285 0.583485929933 0.386338603438} Si6 38 1
14 {} {0.62699785042 0.734484533861 0.3855198089} Si7 39 1
8 {} {0.539161013384 0.618787543977 0.380490974744} O5 40 1
8 {} {0.590402922039 0.518899102004 0.319280400933} O6 41 1
6 {} {0.600534781596 0.551669800577 0.501315226246} C5 42 1
6 {} {0.64521502546 0.751508445522 0.502659027343} C6 43 1
8 {} {0.572158551243 0.749298450881 0.374079210497} O7 44 1
8 {} {0.654726202043 0.783867955847 0.315603660972} O8 45 1
14 {} {0.584006669244 0.458684582482 0.246231530016} Si8 46 1
7 {} {0.596546930236 0.38055718135 0.289268712982} N4 47 1
14 {} {0.552933889077 0.324149874862 0.31265663258} Si9 48 1
14 {} {0.651089281004 0.355274652425 0.31465179627} Si10 49 1
7 {} {0.692167253387 0.401470187876 0.263423189527} N5 50 1
7 {} {0.529002627631 0.281099207541 0.225758740047} N6 51 1
1 {} {0.666026035863 0.627594387704 0.367687075319} H22 52 1
1 {} {0.631851480933 0.646820382806 0.275330636638} H23 53 1
1 {} {0.541214260678 0.667873200247 0.375848685429} H24 54 1
1 {} {0.632648800177 0.525099760615 0.504187160725} H25 55 1
1 {} {0.574428847067 0.516152995181 0.521670106163} H26 56 1
1 {} {0.601418801238 0.592251076708 0.550832216852} H27 57 1
1 {} {0.639967017937 0.80428009766 0.52085381022} H28 58 1
1 {} {0.68080134856 0.740086239024 0.512031971578} H29 59 1
1 {} {0.626223780085 0.720955861635 0.550392328417} H30 60 1
1 {} {0.561800495795 0.795189337285 0.371059102764} H31 61 1
1 {} {0.672720816847 0.819479234933 0.340598335} H32 62 1
1 {} {0.536354269026 0.456636537287 0.217553207859} H33 63 1
1 {} {0.613170038557 0.474756548063 0.16867705031} H34 64 1
1 {} {0.572876970955 0.27345480473 0.373889393744} H35 65 1
1 {} {0.516144885959 0.361957583183 0.356094981824} H36 66 1
1 {} {0.660350138914 0.361390127187 0.412108526075} H37 67 1
1 {} {0.654950162524 0.283867303734 0.286470152879} H38 68 1
1 {} {0.705436565048 0.442285199392 0.293699881248} H39 69 1
1 {} {0.695093250953 0.404410783115 0.196037472012} H40 70 1
1 {} {0.506751810904 0.304310317142 0.18495376081} H41 71 1
1 {} {0.546423144528 0.245645937625 0.191875051847} 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
20 5 0 0
19 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 20 {0 0 0} 0
28 5 19 {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