./iterations/neb0_image06_iter46.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_image06
@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 {} {0.367182393539 0.571417957668 0.412309144995} C1 1 1
14 {} {0.344202320334 0.544805769683 0.522881178874} Si1 2 1
14 {} {0.428613042285 0.580598963543 0.408087530944} Si2 3 1
8 {} {0.357591810102 0.601637929753 0.598863704119} O1 4 1
8 {} {0.289439155629 0.542874353136 0.515798866891} O2 5 1
6 {} {0.363378783737 0.459586732192 0.557537783396} C2 6 1
6 {} {0.457450322189 0.498149061141 0.393151939517} C3 7 1
8 {} {0.442149967652 0.61519275735 0.50692700937} O3 8 1
8 {} {0.440857513869 0.632183386499 0.324681772401} O4 9 1
14 {} {0.238904131831 0.547630948531 0.557059295217} Si3 10 1
7 {} {0.219534412921 0.469561152184 0.591085588536} N1 11 1
14 {} {0.19720349595 0.461341545242 0.698535702037} Si4 12 1
14 {} {0.220084697781 0.40193378922 0.515912141054} Si5 13 1
7 {} {0.214026947834 0.422828817829 0.405367003585} N2 14 1
7 {} {0.146771811912 0.500285399762 0.718935328533} N3 15 1
1 {} {0.357458088632 0.535644770155 0.359898394325} H1 16 1
1 {} {0.351957738706 0.619882552896 0.395092771917} H2 17 1
1 {} {0.387531057693 0.619712786148 0.588889000523} H3 18 1
1 {} {0.354750130198 0.421026285128 0.508056150713} H4 19 1
1 {} {0.347653330613 0.445637077249 0.621184731697} H5 20 1
1 {} {0.399709964685 0.458425781 0.567566015874} H6 21 1
1 {} {0.493600345212 0.505681328267 0.390639325738} H7 22 1
1 {} {0.447331300035 0.473996471926 0.330342874506} H8 23 1
1 {} {0.449981806008 0.463107149709 0.447609802729} H9 24 1
1 {} {0.473165773279 0.628391348137 0.512706299326} H10 25 1
1 {} {0.472156537795 0.630356410204 0.307807772151} H11 26 1
1 {} {0.237492067647 0.592047746257 0.637153594392} H12 27 1
1 {} {0.210209460932 0.575869526563 0.485161157346} H13 28 1
1 {} {0.190575289087 0.388206822093 0.71291168529} H14 29 1
1 {} {0.228810055631 0.490546970389 0.764555976111} H15 30 1
1 {} {0.263371403416 0.365231804052 0.521842872023} H16 31 1
1 {} {0.18244384899 0.357376714168 0.54264572183} H17 32 1
1 {} {0.241052335552 0.437789053198 0.369676634997} H18 33 1
1 {} {0.186104653727 0.446598154803 0.383488843176} H19 34 1
1 {} {0.146007732647 0.549926974633 0.733630588501} H20 35 1
1 {} {0.11877913565 0.486485113536 0.685296085419} H21 36 1
6 {} {0.625030018473 0.621718814406 0.350790386585} C4 37 1
14 {} {0.581677997139 0.560169944735 0.388692558309} Si6 38 1
14 {} {0.618598072714 0.71025366685 0.387218843312} Si7 39 1
8 {} {0.533775539012 0.602042721017 0.383965706367} O5 40 1
8 {} {0.580062802668 0.49596436685 0.320834907042} O6 41 1
6 {} {0.59130387782 0.527013394919 0.50327022888} C5 42 1
6 {} {0.635694530918 0.726856683304 0.504918170033} C6 43 1
8 {} {0.563773960474 0.725799874727 0.376012900432} O7 44 1
8 {} {0.645560967746 0.760106866438 0.317123876656} O8 45 1
14 {} {0.574128859764 0.434696901561 0.248931527116} Si8 46 1
7 {} {0.586606898494 0.356480292826 0.291998435665} N4 47 1
14 {} {0.543059153653 0.299859213902 0.31493401619} Si9 48 1
14 {} {0.641204093774 0.330763554194 0.316812422839} Si10 49 1
7 {} {0.682116434147 0.376934780876 0.265430008401} N5 50 1
7 {} {0.519257063186 0.256527151174 0.227663657964} N6 51 1
1 {} {0.658855910688 0.604469951666 0.367860457814} H22 52 1
1 {} {0.623413617237 0.622191861194 0.2772251072} H23 53 1
1 {} {0.539078290854 0.650901307138 0.379512259508} H24 54 1
1 {} {0.623082729418 0.499751974682 0.507571897994} H25 55 1
1 {} {0.564668228547 0.49194814966 0.522184252737} H26 56 1
1 {} {0.591959135509 0.567305083181 0.553185933882} H27 57 1
1 {} {0.630207040508 0.77957964581 0.523066435} H28 58 1
1 {} {0.671214485083 0.715367109736 0.514787867806} H29 59 1
1 {} {0.616457789966 0.696160038585 0.552189334051} H30 60 1
1 {} {0.552159928155 0.770948229095 0.372724707416} H31 61 1
1 {} {0.663323226716 0.79584868226 0.342366431572} H32 62 1
1 {} {0.526618373736 0.432198650676 0.219907474559} H33 63 1
1 {} {0.603368067811 0.450175749885 0.171360963597} H34 64 1
1 {} {0.562928228899 0.248981006752 0.375944230615} H35 65 1
1 {} {0.50613660758 0.337555368592 0.357995376295} H36 66 1
1 {} {0.650553538371 0.336669279964 0.414261169172} H37 67 1
1 {} {0.645040671176 0.259377032544 0.288547889662} H38 68 1
1 {} {0.695807776232 0.417444975707 0.29581456953} H39 69 1
1 {} {0.685232155649 0.379647374353 0.198083008327} H40 70 1
1 {} {0.496820506086 0.279348406041 0.187015251743} H41 71 1
1 {} {0.536612877138 0.220908725114 0.194059058268} 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