./iterations/neb1_max2_image01_iter66.sci output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
#MD System 2.0
@Title neb1_max2_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
7 {} {0.17507092652 0.511542215451 0.565961551232} N1 1 1
14 {} {0.0111448061129 0.845841881098 0.740129380235} Si1 2 1
14 {} {0.0608113703718 0.513750431836 0.492550138911} Si2 3 1
14 {} {0.264276319411 0.366667705749 0.558130568806} Si3 4 1
8 {} {-0.20976912328 1.67344415855 0.275033203642} O 5 1
1 {} {-0.072574822944 0.808498388761 0.88666980211} H1 6 1
1 {} {0.239963696813 0.649515736917 0.508299789092} H2 7 1
1 {} {0.082898947223 0.63632913378 0.484065967904} H3 8 1
1 {} {0.00959983179467 0.453037856226 0.608030067025} H4 9 1
1 {} {0.0590267465057 0.443479176422 0.348842100153} H5 10 1
1 {} {0.304646727596 0.338827801073 0.413918894842} H6 11 1
1 {} {0.172165381723 0.261344525404 0.537094647493} H7 12 1
1 {} {0.324731852063 0.348741981803 0.64858173614} H8 13 1
1 {} {-0.0333387300566 0.852153844289 0.326120673529} H10 14 1
7 {} {0.868472034039 0.418056773237 0.511644556141} N3 15 1
14 {} {0.988153304829 0.227687259033 0.365530017155} Si4 16 1
14 {} {0.952973895735 0.528858854645 0.587016876303} Si5 17 1
14 {} {0.800442941319 0.382237168666 0.634973278698} Si6 18 1
7 {} {0.944399171885 -0.0600114458042 0.421442171973} N4 19 1
1 {} {0.835633865141 0.478201603022 0.359558047817} H11 20 1
1 {} {1.14312479876 0.247015443281 0.255725346208} H12 21 1
1 {} {0.969501855318 0.544111849699 0.457641603658} H13 22 1
1 {} {1.00775674756 0.426207631199 0.655097205016} H14 23 1
1 {} {0.920834273812 0.641951394794 0.656665844114} H15 24 1
1 {} {0.705526696242 0.452620228541 0.680436596243} H16 25 1
1 {} {0.803306993134 0.39809996294 0.752863969999} H17 26 1
1 {} {0.725586138026 0.259154097464 0.653692033177} H18 27 1
1 {} {0.88715832761 0.0405830934398 0.277145129248} H19 28 1
1 {} {1.02291085083 0.114760680243 0.443557579799} H20 29 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} {15 12 12 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{15 0 0} {0 12 0} {0 0 12}} {{0.0666666666667 0 0} {0 0.0833333333333 0} {0 0 0.0833333333333}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
27 18 0 0
2 0 0 0
15 14 0 0
10 3 0 0
6 1 0 0
26 17 0 0
7 2 0 0
8 2 0 0
21 16 0 0
28 18 0 0
9 2 0 0
20 15 0 0
19 15 0 0
1 0 0 0
4 1 0 0
5 1 0 0
25 17 0 0
18 15 0 0
13 4 0 0
3 0 0 0
16 14 0 0
17 14 0 0
12 3 0 0
24 17 0 0
23 16 0 0
11 3 0 0
22 16 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 27 18 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 15 {0 0 0} 0
3 3 10 {0 0 0} 0
4 1 6 {0 0 0} 0
5 26 17 {0 0 0} 0
6 7 2 {0 0 0} 0
7 8 2 {0 0 0} 0
8 16 21 {0 0 0} 0
9 28 18 {0 0 0} 0
10 9 2 {0 0 0} 0
11 15 20 {0 0 0} 0
12 15 19 {0 0 0} 0
13 0 1 {0 0 0} 0
14 4 1 {0 0 0} 0
15 1 5 {0 0 0} 0
16 17 25 {0 0 0} 0
17 15 18 {0 0 0} 0
18 4 13 {0 0 0} 0
19 3 0 {0 0 0} 0
20 16 14 {0 0 0} 0
21 14 17 {0 0 0} 0
22 3 12 {0 0 0} 0
23 17 24 {0 0 0} 0
24 16 23 {0 0 0} 0
25 11 3 {0 0 0} 0
26 22 16 {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