./iterations/neb0_image07_iter13.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
#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 {} {0.369676245357 0.575799670951 0.411734669954} C1 1 1
14 {} {0.346504414299 0.549206787337 0.522309085001} Si1 2 1
14 {} {0.431399176664 0.585332033617 0.40725336011} Si2 3 1
8 {} {0.359443135262 0.6057949163 0.598357464615} O1 4 1
8 {} {0.291165310335 0.547403318442 0.515410295665} O2 5 1
6 {} {0.365184839305 0.463891195136 0.557062416333} C2 6 1
6 {} {0.45982979963 0.503098647902 0.392886385194} C3 7 1
8 {} {0.443905929315 0.621913228847 0.505841538585} O3 8 1
8 {} {0.443331024578 0.638830333211 0.324889817167} O4 9 1
14 {} {0.241051616068 0.551990557791 0.556511309415} Si3 10 1
7 {} {0.221228118332 0.4737221555 0.590816695182} N1 11 1
14 {} {0.198788548885 0.465479694067 0.698309667734} Si4 12 1
14 {} {0.221810980503 0.406087386715 0.515702791901} Si5 13 1
7 {} {0.215692143785 0.427450123356 0.405312597874} N2 14 1
7 {} {0.148310159472 0.504497035186 0.718377857277} N3 15 1
1 {} {0.359647718779 0.540038560674 0.35942770682} H1 16 1
1 {} {0.353977717042 0.62416992002 0.394660770843} H2 17 1
1 {} {0.389310011328 0.624224532747 0.58866690463} H3 18 1
1 {} {0.356557375839 0.425316597614 0.507733152847} H4 19 1
1 {} {0.349495637444 0.450069381352 0.620804821113} H5 20 1
1 {} {0.401560039196 0.462674826884 0.566953535891} H6 21 1
1 {} {0.49556264126 0.512526564116 0.389829463155} H7 22 1
1 {} {0.451732962031 0.4803731879 0.328402520286} H8 23 1
1 {} {0.454820124558 0.46845190985 0.448775127464} H9 24 1
1 {} {0.474815602076 0.635450708122 0.512826433981} H10 25 1
1 {} {0.474986508607 0.639266778988 0.310557881606} H11 26 1
1 {} {0.239194945988 0.596080095355 0.636874212297} H12 27 1
1 {} {0.212035239953 0.580009934259 0.485007705807} H13 28 1
1 {} {0.192083915781 0.392423817421 0.712515623489} H14 29 1
1 {} {0.230316881865 0.494691159225 0.764244221445} H15 30 1
1 {} {0.265057178861 0.369575606296 0.521542707651} H16 31 1
1 {} {0.184203895284 0.361474419373 0.542292003174} H17 32 1
1 {} {0.242726984808 0.441955995158 0.369216298294} H18 33 1
1 {} {0.187697922904 0.450712342564 0.383091634423} H19 34 1
1 {} {0.14757388333 0.554107742307 0.733398381129} H20 35 1
1 {} {0.120302754176 0.490757944536 0.684830977512} H21 36 1
6 {} {0.621911560732 0.617159044724 0.351153361106} C4 37 1
14 {} {0.580302423512 0.55447249808 0.388788412514} Si6 38 1
14 {} {0.615679818986 0.705325414194 0.387862940559} Si7 39 1
8 {} {0.532451400869 0.595508928892 0.383297900167} O5 40 1
8 {} {0.57893354096 0.490204317052 0.3214387656} O6 41 1
6 {} {0.589278311885 0.522393587286 0.503822515833} C5 42 1
6 {} {0.63370853603 0.72245923648 0.505053826108} C6 43 1
8 {} {0.560695777266 0.720486433469 0.37636197095} O7 44 1
8 {} {0.643378001642 0.754716557714 0.317998063243} O8 45 1
14 {} {0.572477209978 0.429478219793 0.248726466372} Si8 46 1
7 {} {0.584892000578 0.351413305911 0.291664967671} N4 47 1
14 {} {0.541408320915 0.295283286547 0.315384546035} Si9 48 1
14 {} {0.639650393422 0.326126382246 0.316833194387} Si10 49 1
7 {} {0.680606724866 0.372282615304 0.26586136824} N5 50 1
7 {} {0.517454525519 0.252033569769 0.228240230851} N6 51 1
1 {} {0.654951600199 0.598728643753 0.369918708996} H22 52 1
1 {} {0.620491756194 0.617667518783 0.277624604698} H23 53 1
1 {} {0.533127048827 0.644646998574 0.378913696256} H24 54 1
1 {} {0.621276548567 0.495872590157 0.50650269499} H25 55 1
1 {} {0.563009286655 0.486991097439 0.523829414733} H26 56 1
1 {} {0.590074665318 0.563010984202 0.55324792116} H27 57 1
1 {} {0.628464832602 0.775217496088 0.523216806305} H28 58 1
1 {} {0.669298113097 0.711037001276 0.514392332946} H29 59 1
1 {} {0.614753165316 0.691889247679 0.552815268614} H30 60 1
1 {} {0.550252057009 0.766257281586 0.373381325522} H31 61 1
1 {} {0.661246235948 0.790484204058 0.343034001928} H32 62 1
1 {} {0.524798085573 0.427630021749 0.219956966592} H33 63 1
1 {} {0.601703202756 0.445648295128 0.171310863867} H34 64 1
1 {} {0.561327907452 0.244428106934 0.37637042255} H35 65 1
1 {} {0.504543119662 0.333213144958 0.358503372915} H36 66 1
1 {} {0.648844888751 0.332202554952 0.414502514221} H37 67 1
1 {} {0.643353551023 0.254661480692 0.288857576573} H38 68 1
1 {} {0.693857428475 0.413082832559 0.296146604271} H39 69 1
1 {} {0.683576254289 0.37525992179 0.198470525887} H40 70 1
1 {} {0.495262423681 0.275282860671 0.18731969451} H41 71 1
1 {} {0.534900226706 0.216531481854 0.194319738392} 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