./iterations/neb0_image07_iter42.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 {} {0.369027550419 0.576738846683 0.411992320483} C1 1 1
14 {} {0.346211786712 0.549979131431 0.522615291328} Si1 2 1
14 {} {0.430503725255 0.58504031178 0.4077354882} Si2 3 1
8 {} {0.359776759633 0.606590487207 0.598790064768} O1 4 1
8 {} {0.291379589647 0.548408844195 0.515565441825} O2 5 1
6 {} {0.365382557176 0.464666321378 0.557109414447} C2 6 1
6 {} {0.457680318495 0.501360136968 0.392963776881} C3 7 1
8 {} {0.444038317786 0.620224789276 0.506311900284} O3 8 1
8 {} {0.442424777111 0.637088257635 0.324538368362} O4 9 1
14 {} {0.241006795373 0.552932253059 0.556710349262} Si3 10 1
7 {} {0.221612027421 0.474816624986 0.590683522204} N1 11 1
14 {} {0.199204036159 0.466453282353 0.698072159774} Si4 12 1
14 {} {0.222109583188 0.407114731082 0.515498442668} Si5 13 1
7 {} {0.216040094098 0.428213990424 0.405040401554} N2 14 1
7 {} {0.14874187785 0.505343939223 0.718433814061} N3 15 1
1 {} {0.359376001192 0.540850498104 0.359518221} H1 16 1
1 {} {0.353809155082 0.625336717756 0.394713951327} H2 17 1
1 {} {0.389639663787 0.624880138106 0.588428469312} H3 18 1
1 {} {0.356788210888 0.426097412384 0.507690854425} H4 19 1
1 {} {0.349666984769 0.450782510034 0.620751616151} H5 20 1
1 {} {0.401683178786 0.463541958832 0.567205457613} H6 21 1
1 {} {0.493848652081 0.507506135239 0.390665254839} H7 22 1
1 {} {0.447257469477 0.477141663075 0.330450517217} H8 23 1
1 {} {0.449571604044 0.466215063806 0.446887544755} H9 24 1
1 {} {0.474979083771 0.633451581934 0.512381576564} H10 25 1
1 {} {0.47338252995 0.635610898757 0.306168438885} H11 26 1
1 {} {0.239511537254 0.597188276087 0.636948349145} H12 27 1
1 {} {0.212228479933 0.581040773174 0.484906806294} H13 28 1
1 {} {0.192579652952 0.393389488114 0.712423391654} H14 29 1
1 {} {0.23075386305 0.495668892711 0.764145814035} H15 30 1
1 {} {0.265366031314 0.370420249705 0.521397130473} H16 31 1
1 {} {0.184475962063 0.362586079486 0.54217048703} H17 32 1
1 {} {0.243058303981 0.442954324285 0.369148554853} H18 33 1
1 {} {0.188086769812 0.451804088788 0.383030850204} H19 34 1
1 {} {0.147955086763 0.554975037874 0.73324670751} H20 35 1
1 {} {0.120744191128 0.491552593306 0.684806837033} H21 36 1
6 {} {0.623884845655 0.616614507163 0.351170924469} C4 37 1
14 {} {0.580510193445 0.555377596571 0.389208226024} Si6 38 1
14 {} {0.617036223554 0.70525790301 0.387512651693} Si7 39 1
8 {} {0.53351963808 0.599453370817 0.384444754858} O5 40 1
8 {} {0.578343933418 0.491301080014 0.321165209972} O6 41 1
6 {} {0.589567509529 0.521917905193 0.503617960488} C5 42 1
6 {} {0.63370516929 0.721758390327 0.505476667582} C6 43 1
8 {} {0.562320980164 0.721639249536 0.376414193435} O7 44 1
8 {} {0.643702091975 0.75528970805 0.317194120379} O8 45 1
14 {} {0.572209440903 0.429798853038 0.249685616767} Si8 46 1
7 {} {0.584612228033 0.351389732125 0.292436339046} N4 47 1
14 {} {0.54101867632 0.294681469324 0.315261492758} Si9 48 1
14 {} {0.639138733336 0.325512161139 0.317012223468} Si10 49 1
7 {} {0.68020042848 0.371588044194 0.265772125087} N5 50 1
7 {} {0.517251786613 0.251419036404 0.228104986294} N6 51 1
1 {} {0.657946014667 0.600130916613 0.367377693012} H22 52 1
1 {} {0.621935690009 0.617072305528 0.27771005812} H23 53 1
1 {} {0.539766083149 0.648183608167 0.379885656333} H24 54 1
1 {} {0.621158381058 0.494419011811 0.508639452475} H25 55 1
1 {} {0.56279229908 0.487039538098 0.521969503834} H26 56 1
1 {} {0.590064375453 0.56204515461 0.55364116484} H27 57 1
1 {} {0.628156069352 0.774500963696 0.523585535634} H28 58 1
1 {} {0.669209697296 0.710206861164 0.515280861917} H29 59 1
1 {} {0.614405650096 0.691001591695 0.552653072538} H30 60 1
1 {} {0.550308906861 0.766614182551 0.37302610054} H31 61 1
1 {} {0.661395666791 0.7910105274 0.342780037003} H32 62 1
1 {} {0.524678629774 0.427185462079 0.220741191167} H33 63 1
1 {} {0.601321149134 0.444954372353 0.171781367761} H34 64 1
1 {} {0.560893424131 0.243794774208 0.376421623883} H35 65 1
1 {} {0.504130634553 0.332445801537 0.358483018408} H36 66 1
1 {} {0.648541197902 0.331454333776 0.414509443007} H37 67 1
1 {} {0.643022436685 0.254068697628 0.288806602774} H38 68 1
1 {} {0.693661180417 0.412260687674 0.296178807287} H39 69 1
1 {} {0.683218994358 0.374537970703 0.198422709918} H40 70 1
1 {} {0.49481280756 0.274275111456 0.187494442503} H41 71 1
1 {} {0.534578958474 0.215769054865 0.194538219499} 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