./iterations/neb0_image02_iter16.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_image02
@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 {} {0.360020133663 0.551442260565 0.413694503142} C1 1 1
14 {} {0.336740390805 0.524831715124 0.524375059535} Si1 2 1
14 {} {0.421660040698 0.562276019298 0.409291371886} Si2 3 1
8 {} {0.349854753749 0.581570177948 0.600326781214} O1 4 1
8 {} {0.28165456015 0.522993019789 0.51734025756} O2 5 1
6 {} {0.355633533011 0.439608248553 0.559038632125} C2 6 1
6 {} {0.452875818848 0.482024652057 0.394644549916} C3 7 1
8 {} {0.434594316462 0.597259124714 0.508187259901} O3 8 1
8 {} {0.434675517899 0.613679190401 0.326182001841} O4 9 1
14 {} {0.23135313969 0.527558024368 0.558573835561} Si3 10 1
7 {} {0.21164722408 0.449469664882 0.5928185905} N1 11 1
14 {} {0.189190317896 0.441201449049 0.700256010334} Si4 12 1
14 {} {0.212170420197 0.381829821589 0.517739746787} Si5 13 1
7 {} {0.206111750742 0.403153291297 0.40734419864} N2 14 1
7 {} {0.138745749013 0.480216609194 0.72039622474} N3 15 1
1 {} {0.350003584077 0.515714382057 0.361352411795} H1 16 1
1 {} {0.344401089092 0.599790952105 0.396650383709} H2 17 1
1 {} {0.37974051056 0.599975466974 0.590752602842} H3 18 1
1 {} {0.346920839924 0.401037799969 0.50971600213} H4 19 1
1 {} {0.339916084536 0.425799313854 0.622737409102} H5 20 1
1 {} {0.391984630291 0.438384038271 0.569026874702} H6 21 1
1 {} {0.48896647198 0.491638108371 0.391507420486} H7 22 1
1 {} {0.443293619924 0.457732462227 0.331622194553} H8 23 1
1 {} {0.446723679561 0.446451215727 0.449153806851} H9 24 1
1 {} {0.465357445538 0.61182613237 0.514357948425} H10 25 1
1 {} {0.466679900115 0.616263517754 0.314957023935} H11 26 1
1 {} {0.229616785269 0.571794925252 0.638823984914} H12 27 1
1 {} {0.202462498312 0.55573760581 0.486953247003} H13 28 1
1 {} {0.182493298262 0.368123328801 0.714505462038} H14 29 1
1 {} {0.220718298729 0.47039374909 0.766279397021} H15 30 1
1 {} {0.255445539901 0.345285846316 0.523522695703} H16 31 1
1 {} {0.174597867244 0.337159070554 0.544320408025} H17 32 1
1 {} {0.233117299007 0.417672243169 0.371240784415} H18 33 1
1 {} {0.178101847677 0.426412198033 0.385097203567} H19 34 1
1 {} {0.137975399155 0.529824184426 0.735394575455} H20 35 1
1 {} {0.110718630193 0.466477252305 0.686855193793} H21 36 1
6 {} {0.630794708777 0.641191189959 0.349344069317} C4 37 1
14 {} {0.587715044701 0.578671699313 0.386709811792} Si6 38 1
14 {} {0.62515345493 0.729671111531 0.385815742322} Si7 39 1
8 {} {0.537460377034 0.614441089804 0.381239337302} O5 40 1
8 {} {0.588442058072 0.514233405097 0.31964634594} O6 41 1
6 {} {0.598748513137 0.546740446571 0.501632718813} C5 42 1
6 {} {0.643335395935 0.746731217933 0.503011109383} C6 43 1
8 {} {0.57030700592 0.744496237747 0.374293093133} O7 44 1
8 {} {0.652987118608 0.779008989984 0.316001944392} O8 45 1
14 {} {0.582094940527 0.453816846598 0.246611844925} Si8 46 1
7 {} {0.594590408263 0.375758672002 0.289626694816} N4 47 1
14 {} {0.55098730076 0.319461770115 0.313251563757} Si9 48 1
14 {} {0.649175329084 0.350409283405 0.314941979207} Si10 49 1
7 {} {0.690225819519 0.396589814218 0.263832531942} N5 50 1
7 {} {0.527029852345 0.276283876974 0.226311393828} N6 51 1
1 {} {0.664210912492 0.622851919089 0.368104268373} H22 52 1
1 {} {0.63006391526 0.641991022854 0.275671366076} H23 53 1
1 {} {0.539789556317 0.66349246713 0.376438890737} H24 54 1
1 {} {0.630873423101 0.52018340989 0.504367677649} H25 55 1
1 {} {0.572649954956 0.511212368163 0.521976061813} H26 56 1
1 {} {0.599670462087 0.587268850378 0.551200912352} H27 57 1
1 {} {0.638074189672 0.799496059605 0.521204617814} H28 58 1
1 {} {0.678930721557 0.735333087783 0.512395526022} H29 59 1
1 {} {0.624352085563 0.716192375578 0.550772892741} H30 60 1
1 {} {0.559888839474 0.79035795515 0.371435286442} H31 61 1
1 {} {0.670848567598 0.814743726222 0.341082240513} H32 62 1
1 {} {0.534436957807 0.451875375505 0.217954071289} H33 63 1
1 {} {0.61132961595 0.469899665292 0.169148733043} H34 64 1
1 {} {0.5709400644 0.268690461155 0.374385454892} H35 65 1
1 {} {0.514183997946 0.357395196437 0.356491495095} H36 66 1
1 {} {0.658445867552 0.356491506606 0.412509427642} H37 67 1
1 {} {0.652967571413 0.278972919627 0.286859808676} H38 68 1
1 {} {0.703474979101 0.437401810052 0.294156457954} H39 69 1
1 {} {0.693192082068 0.399547001673 0.196455904019} H40 70 1
1 {} {0.504886981815 0.299579463872 0.185307910682} H41 71 1
1 {} {0.54450126169 0.240846899406 0.192326392693} 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